Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105287/Gau-34184.inp" -scrdir="/scratch/8105287/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 34195. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p19.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 -1.46136 2.11411 -0.63694 6 -1.90466 1.18467 -0.27072 1 -2.03679 1.2666 0.81104 1 -2.88465 1.05198 -0.74175 6 -1.00341 0.0125 -0.62412 1 -0.91455 -0.09505 -1.71098 6 0.40941 0.02125 0.00121 1 0.32161 -0.02059 1.09268 6 1.29292 -1.11831 -0.52138 1 1.50045 -0.93698 -1.58507 1 0.7102 -2.04528 -0.46942 6 2.60463 -1.27939 0.25417 1 2.41374 -1.50918 1.3099 1 3.21061 -0.36828 0.2068 1 3.20039 -2.09978 -0.16175 8 -1.66311 -1.26088 -0.2611 8 -1.90355 -1.35534 1.03826 8 1.09613 1.22973 -0.35998 8 0.71561 2.29015 0.56918 1 1.58639 2.48881 0.95964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 estimate D2E/DX2 ! ! R2 R(2,3) 1.0929 estimate D2E/DX2 ! ! R3 R(2,4) 1.0954 estimate D2E/DX2 ! ! R4 R(2,5) 1.5202 estimate D2E/DX2 ! ! R5 R(5,6) 1.0958 estimate D2E/DX2 ! ! R6 R(5,7) 1.545 estimate D2E/DX2 ! ! R7 R(5,16) 1.4794 estimate D2E/DX2 ! ! R8 R(7,8) 1.0958 estimate D2E/DX2 ! ! R9 R(7,9) 1.5337 estimate D2E/DX2 ! ! R10 R(7,18) 1.4361 estimate D2E/DX2 ! ! R11 R(9,10) 1.0988 estimate D2E/DX2 ! ! R12 R(9,11) 1.0961 estimate D2E/DX2 ! ! R13 R(9,12) 1.5323 estimate D2E/DX2 ! ! R14 R(12,13) 1.0972 estimate D2E/DX2 ! ! R15 R(12,14) 1.0953 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.3248 estimate D2E/DX2 ! ! R18 R(18,19) 1.4603 estimate D2E/DX2 ! ! R19 R(19,20) 0.9748 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4787 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7722 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.7153 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.06 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0748 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6957 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7523 estimate D2E/DX2 ! ! A8 A(2,5,7) 116.3368 estimate D2E/DX2 ! ! A9 A(2,5,16) 110.0152 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.1382 estimate D2E/DX2 ! ! A11 A(6,5,16) 101.2486 estimate D2E/DX2 ! ! A12 A(7,5,16) 108.2602 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.2474 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.6214 estimate D2E/DX2 ! ! A15 A(5,7,18) 109.8904 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.9271 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.7208 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.3122 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.4229 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.8154 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.5012 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6094 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2197 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0099 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1056 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.3634 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.6076 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1865 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6369 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7916 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.5186 estimate D2E/DX2 ! ! A32 A(7,18,19) 109.0515 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.7927 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.8791 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.4852 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -173.9815 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.1924 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.4433 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 66.0901 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.5512 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.0844 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -54.5511 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 62.1045 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -174.1604 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -57.0953 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -171.7182 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -47.983 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 69.082 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -62.3324 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 61.4028 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 178.4679 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -61.6837 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -178.8736 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 66.4422 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 67.1755 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -47.8807 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -169.9989 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -170.0257 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 74.9181 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -47.2 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -52.5757 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -167.6319 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 70.2499 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 84.3377 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -35.1841 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -154.118 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.9011 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.7772 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.6195 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.2688 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 62.053 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.7893 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -59.9903 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.3315 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.4892 estimate D2E/DX2 ! ! D43 D(7,18,19,20) 118.3562 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 -1.461356 2.114107 -0.636938 2 6 0 -1.904659 1.184666 -0.270718 3 1 0 -2.036788 1.266604 0.811035 4 1 0 -2.884646 1.051980 -0.741745 5 6 0 -1.003406 0.012503 -0.624123 6 1 0 -0.914551 -0.095052 -1.710981 7 6 0 0.409412 0.021251 0.001212 8 1 0 0.321605 -0.020590 1.092679 9 6 0 1.292917 -1.118310 -0.521379 10 1 0 1.500449 -0.936977 -1.585072 11 1 0 0.710201 -2.045285 -0.469422 12 6 0 2.604632 -1.279386 0.254174 13 1 0 2.413744 -1.509177 1.309896 14 1 0 3.210610 -0.368275 0.206795 15 1 0 3.200392 -2.099784 -0.161749 16 8 0 -1.663114 -1.260881 -0.261103 17 8 0 -1.903546 -1.355335 1.038260 18 8 0 1.096128 1.229729 -0.359978 19 8 0 0.715605 2.290148 0.569179 20 1 0 1.586390 2.488814 0.959644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092930 0.000000 3 H 1.773699 1.092868 0.000000 4 H 1.779003 1.095375 1.782148 0.000000 5 C 2.150958 1.520236 2.168024 2.152536 0.000000 6 H 2.516535 2.166183 3.078001 2.477171 1.095775 7 C 2.878724 2.604305 2.861924 3.530610 1.545049 8 H 3.275280 2.875369 2.701520 3.846500 2.168907 9 C 4.248281 3.948547 4.306980 4.712829 2.561717 10 H 4.356646 4.221807 4.807197 4.888375 2.845035 11 H 4.695132 4.160476 4.489335 4.752908 2.682326 12 C 5.370487 5.165343 5.323057 6.046428 3.931707 13 H 5.651084 5.329515 5.268876 6.232310 4.211039 14 H 5.357366 5.367087 5.529297 6.330008 4.312000 15 H 6.301950 6.071329 6.301344 6.877332 4.727310 16 O 3.401838 2.457465 2.770793 2.659414 1.479360 17 O 3.877995 2.857452 2.635137 3.150578 2.333399 18 O 2.720212 3.002452 3.344816 4.002987 2.441199 19 O 2.494969 2.965350 2.946490 4.026585 3.092998 20 H 3.460959 3.924540 3.826657 4.994935 3.917586 6 7 8 9 10 6 H 0.000000 7 C 2.167489 0.000000 8 H 3.064985 1.095792 0.000000 9 C 2.708344 1.533715 2.180280 0.000000 10 H 2.560648 2.150549 3.065907 1.098815 0.000000 11 H 2.825721 2.140687 2.586611 1.096148 1.759975 12 C 4.201087 2.564106 2.738589 1.532326 2.172393 13 H 4.712005 2.841164 2.576843 2.182338 3.089071 14 H 4.557353 2.835614 3.041714 2.184110 2.541429 15 H 4.832373 3.509261 3.766172 2.175106 2.503552 16 O 2.005405 2.451129 2.703730 2.970890 3.444697 17 O 3.181941 2.884481 2.595342 3.564552 4.317879 18 O 2.760993 1.436125 2.067219 2.361792 2.521695 19 O 3.680451 2.358863 2.401832 3.624940 3.958676 20 H 4.479208 2.897022 2.813270 3.910358 4.268373 11 12 13 14 15 11 H 0.000000 12 C 2.167732 0.000000 13 H 2.521000 1.097174 0.000000 14 H 3.085721 1.095252 1.775805 0.000000 15 H 2.509718 1.095890 1.770133 1.770326 0.000000 16 O 2.508248 4.298780 4.376124 4.976832 4.936327 17 O 3.095288 4.576486 4.328562 5.274487 5.295697 18 O 3.299490 2.991392 3.467881 2.710329 3.943714 19 O 4.458105 4.050830 4.226962 3.663821 5.097051 20 H 4.834045 3.966590 4.097697 3.371621 4.991769 16 17 18 19 20 16 O 0.000000 17 O 1.324792 0.000000 18 O 3.718377 4.199484 0.000000 19 O 4.354019 4.513262 1.460349 0.000000 20 H 5.109766 5.192621 1.888665 0.974781 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 -1.461356 2.114107 -0.636938 2 6 0 -1.904659 1.184666 -0.270718 3 1 0 -2.036788 1.266604 0.811035 4 1 0 -2.884646 1.051980 -0.741745 5 6 0 -1.003406 0.012503 -0.624123 6 1 0 -0.914551 -0.095052 -1.710981 7 6 0 0.409412 0.021251 0.001212 8 1 0 0.321605 -0.020590 1.092679 9 6 0 1.292917 -1.118310 -0.521379 10 1 0 1.500449 -0.936977 -1.585072 11 1 0 0.710201 -2.045285 -0.469422 12 6 0 2.604632 -1.279386 0.254174 13 1 0 2.413744 -1.509177 1.309896 14 1 0 3.210610 -0.368275 0.206795 15 1 0 3.200392 -2.099784 -0.161749 16 8 0 -1.663114 -1.260881 -0.261103 17 8 0 -1.903546 -1.355335 1.038260 18 8 0 1.096128 1.229729 -0.359978 19 8 0 0.715605 2.290148 0.569179 20 1 0 1.586390 2.488814 0.959644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7883485 1.3091364 0.8773920 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 501.6557885006 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 = 501.6439128677 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-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) = -497.859169059 A.U. after 19 cycles NFock= 19 Conv=0.64D-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 -- -19.37261 -19.32736 -19.32543 -19.32301 -10.36161 Alpha occ. eigenvalues -- -10.35783 -10.29951 -10.28524 -10.28422 -1.29183 Alpha occ. eigenvalues -- -1.23157 -1.03628 -0.98542 -0.88555 -0.85634 Alpha occ. eigenvalues -- -0.78865 -0.71214 -0.68809 -0.64130 -0.61974 Alpha occ. eigenvalues -- -0.59460 -0.58672 -0.56711 -0.53734 -0.53157 Alpha occ. eigenvalues -- -0.52353 -0.49882 -0.48179 -0.47817 -0.45408 Alpha occ. eigenvalues -- -0.44824 -0.43816 -0.42751 -0.40970 -0.38163 Alpha occ. eigenvalues -- -0.37014 -0.35408 Alpha virt. eigenvalues -- 0.02816 0.03409 0.03611 0.04446 0.05316 Alpha virt. eigenvalues -- 0.05413 0.05926 0.06226 0.06800 0.07772 Alpha virt. eigenvalues -- 0.08083 0.08588 0.09986 0.10222 0.11127 Alpha virt. eigenvalues -- 0.11728 0.11861 0.12683 0.12904 0.13316 Alpha virt. eigenvalues -- 0.13652 0.13764 0.14208 0.14595 0.15362 Alpha virt. eigenvalues -- 0.15849 0.15885 0.16611 0.17340 0.17556 Alpha virt. eigenvalues -- 0.18230 0.18772 0.19836 0.20030 0.20388 Alpha virt. eigenvalues -- 0.20715 0.21384 0.21954 0.22799 0.23364 Alpha virt. eigenvalues -- 0.23773 0.24305 0.24400 0.24677 0.24950 Alpha virt. eigenvalues -- 0.25506 0.26215 0.26747 0.27442 0.27844 Alpha virt. eigenvalues -- 0.28675 0.28776 0.29023 0.30063 0.30688 Alpha virt. eigenvalues -- 0.31024 0.31467 0.31750 0.32425 0.33685 Alpha virt. eigenvalues -- 0.34048 0.34188 0.34624 0.34962 0.35848 Alpha virt. eigenvalues -- 0.35976 0.36162 0.37296 0.37670 0.37986 Alpha virt. eigenvalues -- 0.38292 0.38805 0.39078 0.39746 0.39934 Alpha virt. eigenvalues -- 0.40444 0.40935 0.41260 0.41533 0.42025 Alpha virt. eigenvalues -- 0.42970 0.43196 0.43565 0.44036 0.44501 Alpha virt. eigenvalues -- 0.44587 0.45218 0.45762 0.46527 0.46810 Alpha virt. eigenvalues -- 0.47516 0.47803 0.49108 0.49193 0.49744 Alpha virt. eigenvalues -- 0.50534 0.51048 0.51257 0.51680 0.52549 Alpha virt. eigenvalues -- 0.53509 0.54115 0.54317 0.54755 0.55335 Alpha virt. eigenvalues -- 0.56149 0.56202 0.56632 0.57282 0.57705 Alpha virt. eigenvalues -- 0.58191 0.58682 0.58954 0.59599 0.60720 Alpha virt. eigenvalues -- 0.62092 0.62813 0.63045 0.63804 0.65107 Alpha virt. eigenvalues -- 0.65947 0.66603 0.67034 0.68138 0.69727 Alpha virt. eigenvalues -- 0.70523 0.71078 0.72156 0.72786 0.73227 Alpha virt. eigenvalues -- 0.73737 0.74133 0.74567 0.75914 0.76373 Alpha virt. eigenvalues -- 0.76760 0.78045 0.78490 0.78986 0.80020 Alpha virt. eigenvalues -- 0.80204 0.80692 0.81425 0.82100 0.82334 Alpha virt. eigenvalues -- 0.83246 0.84111 0.84456 0.84802 0.85790 Alpha virt. eigenvalues -- 0.86087 0.86513 0.87626 0.88104 0.88695 Alpha virt. eigenvalues -- 0.89212 0.90031 0.91065 0.91371 0.91862 Alpha virt. eigenvalues -- 0.92517 0.92708 0.92908 0.93922 0.94105 Alpha virt. eigenvalues -- 0.95190 0.95491 0.96513 0.96651 0.97444 Alpha virt. eigenvalues -- 0.98106 0.98580 0.99067 1.00012 1.00131 Alpha virt. eigenvalues -- 1.01743 1.02668 1.03527 1.04020 1.04521 Alpha virt. eigenvalues -- 1.05209 1.05929 1.06003 1.06763 1.07453 Alpha virt. eigenvalues -- 1.08360 1.09210 1.09359 1.09986 1.10454 Alpha virt. eigenvalues -- 1.10612 1.11893 1.12582 1.13128 1.13965 Alpha virt. eigenvalues -- 1.14638 1.15233 1.16611 1.17684 1.17908 Alpha virt. eigenvalues -- 1.18823 1.19327 1.19701 1.20292 1.20835 Alpha virt. eigenvalues -- 1.22246 1.23031 1.23549 1.24180 1.25112 Alpha virt. eigenvalues -- 1.25908 1.27009 1.27956 1.28079 1.29238 Alpha virt. eigenvalues -- 1.30778 1.31594 1.32041 1.33040 1.34176 Alpha virt. eigenvalues -- 1.34667 1.35245 1.36298 1.36394 1.37076 Alpha virt. eigenvalues -- 1.38196 1.38863 1.40150 1.40638 1.41427 Alpha virt. eigenvalues -- 1.43021 1.44196 1.44475 1.45148 1.45365 Alpha virt. eigenvalues -- 1.46192 1.47705 1.48141 1.49608 1.49916 Alpha virt. eigenvalues -- 1.50948 1.51286 1.52060 1.52869 1.53236 Alpha virt. eigenvalues -- 1.53829 1.54286 1.54829 1.56158 1.56579 Alpha virt. eigenvalues -- 1.57825 1.58742 1.59521 1.59717 1.60469 Alpha virt. eigenvalues -- 1.61619 1.62114 1.62750 1.63518 1.64124 Alpha virt. eigenvalues -- 1.64843 1.65780 1.66617 1.67432 1.68962 Alpha virt. eigenvalues -- 1.69171 1.70280 1.70562 1.71945 1.72770 Alpha virt. eigenvalues -- 1.73127 1.73429 1.74723 1.75319 1.75679 Alpha virt. eigenvalues -- 1.76303 1.78172 1.78804 1.79645 1.80272 Alpha virt. eigenvalues -- 1.81242 1.82829 1.83482 1.83822 1.85452 Alpha virt. eigenvalues -- 1.85670 1.85862 1.87333 1.88004 1.88417 Alpha virt. eigenvalues -- 1.89765 1.90258 1.91204 1.92352 1.92946 Alpha virt. eigenvalues -- 1.94866 1.95255 1.96858 1.97799 1.98716 Alpha virt. eigenvalues -- 2.00929 2.01146 2.02404 2.03889 2.04746 Alpha virt. eigenvalues -- 2.06675 2.07058 2.07557 2.08342 2.09531 Alpha virt. eigenvalues -- 2.10515 2.11740 2.12136 2.12971 2.13672 Alpha virt. eigenvalues -- 2.14336 2.14942 2.16209 2.17728 2.17874 Alpha virt. eigenvalues -- 2.19058 2.20444 2.20858 2.22600 2.23022 Alpha virt. eigenvalues -- 2.24256 2.24674 2.26098 2.27345 2.28720 Alpha virt. eigenvalues -- 2.30251 2.31276 2.31359 2.32507 2.34015 Alpha virt. eigenvalues -- 2.35532 2.35979 2.37789 2.39390 2.40678 Alpha virt. eigenvalues -- 2.42924 2.44161 2.45447 2.46613 2.47490 Alpha virt. eigenvalues -- 2.49404 2.51010 2.52423 2.54261 2.55566 Alpha virt. eigenvalues -- 2.57750 2.58983 2.60306 2.61598 2.63342 Alpha virt. eigenvalues -- 2.65178 2.67363 2.67658 2.70033 2.70971 Alpha virt. eigenvalues -- 2.72398 2.73692 2.75171 2.78500 2.79609 Alpha virt. eigenvalues -- 2.80796 2.82719 2.84352 2.86855 2.88262 Alpha virt. eigenvalues -- 2.89859 2.92827 2.94648 2.97189 2.97946 Alpha virt. eigenvalues -- 2.99323 3.01754 3.03993 3.05808 3.09577 Alpha virt. eigenvalues -- 3.10689 3.12135 3.12393 3.17338 3.18345 Alpha virt. eigenvalues -- 3.21395 3.22029 3.24563 3.25558 3.27374 Alpha virt. eigenvalues -- 3.30132 3.31531 3.32599 3.33586 3.36218 Alpha virt. eigenvalues -- 3.36770 3.38768 3.39213 3.40595 3.41219 Alpha virt. eigenvalues -- 3.43857 3.45179 3.45618 3.46302 3.48111 Alpha virt. eigenvalues -- 3.48637 3.49302 3.51382 3.52679 3.54759 Alpha virt. eigenvalues -- 3.55287 3.55895 3.58366 3.58782 3.59341 Alpha virt. eigenvalues -- 3.62077 3.62479 3.63821 3.66028 3.66834 Alpha virt. eigenvalues -- 3.68505 3.69483 3.70143 3.71261 3.73133 Alpha virt. eigenvalues -- 3.74269 3.74934 3.75520 3.76551 3.77464 Alpha virt. eigenvalues -- 3.79898 3.80306 3.81827 3.83516 3.85869 Alpha virt. eigenvalues -- 3.88075 3.88758 3.90715 3.91326 3.94138 Alpha virt. eigenvalues -- 3.94779 3.96526 3.97695 3.98393 3.99928 Alpha virt. eigenvalues -- 4.01722 4.02738 4.03355 4.04815 4.05673 Alpha virt. eigenvalues -- 4.06651 4.06949 4.07984 4.08523 4.10313 Alpha virt. eigenvalues -- 4.11993 4.13198 4.15363 4.17402 4.18175 Alpha virt. eigenvalues -- 4.19503 4.20277 4.22965 4.24389 4.24816 Alpha virt. eigenvalues -- 4.29469 4.29610 4.30206 4.31768 4.33579 Alpha virt. eigenvalues -- 4.35648 4.36636 4.36748 4.39323 4.40786 Alpha virt. eigenvalues -- 4.42788 4.43573 4.44584 4.45483 4.47416 Alpha virt. eigenvalues -- 4.49287 4.50057 4.51710 4.53588 4.56323 Alpha virt. eigenvalues -- 4.56904 4.58292 4.59104 4.60185 4.62028 Alpha virt. eigenvalues -- 4.62237 4.63146 4.65610 4.66760 4.68524 Alpha virt. eigenvalues -- 4.69993 4.70635 4.72595 4.74243 4.78891 Alpha virt. eigenvalues -- 4.80724 4.82488 4.83889 4.85270 4.86744 Alpha virt. eigenvalues -- 4.89817 4.92231 4.93249 4.95132 4.95912 Alpha virt. eigenvalues -- 4.96182 4.98544 4.99825 5.00858 5.02741 Alpha virt. eigenvalues -- 5.04256 5.05139 5.05563 5.06115 5.11044 Alpha virt. eigenvalues -- 5.13042 5.13402 5.15043 5.16345 5.18142 Alpha virt. eigenvalues -- 5.19180 5.20613 5.21830 5.22767 5.24039 Alpha virt. eigenvalues -- 5.25321 5.26835 5.30547 5.32120 5.34136 Alpha virt. eigenvalues -- 5.38307 5.39424 5.42181 5.44247 5.45997 Alpha virt. eigenvalues -- 5.48286 5.50864 5.52723 5.53493 5.55349 Alpha virt. eigenvalues -- 5.59086 5.60609 5.63225 5.65549 5.66509 Alpha virt. eigenvalues -- 5.73924 5.75506 5.80391 5.83434 5.85036 Alpha virt. eigenvalues -- 5.88412 5.90979 5.93450 5.95301 5.96183 Alpha virt. eigenvalues -- 5.99334 6.00666 6.01048 6.06117 6.08541 Alpha virt. eigenvalues -- 6.16775 6.21002 6.23149 6.27053 6.28660 Alpha virt. eigenvalues -- 6.29524 6.32333 6.34942 6.36841 6.42511 Alpha virt. eigenvalues -- 6.44932 6.48351 6.49021 6.50394 6.55016 Alpha virt. eigenvalues -- 6.55333 6.57086 6.61438 6.63904 6.64325 Alpha virt. eigenvalues -- 6.66801 6.67940 6.69349 6.71411 6.75919 Alpha virt. eigenvalues -- 6.78546 6.80503 6.81280 6.85052 6.88628 Alpha virt. eigenvalues -- 6.89035 6.93175 6.95286 6.97673 6.99652 Alpha virt. eigenvalues -- 7.01119 7.06923 7.10109 7.11434 7.13246 Alpha virt. eigenvalues -- 7.16166 7.19518 7.21513 7.25626 7.29577 Alpha virt. eigenvalues -- 7.36621 7.43830 7.50571 7.57155 7.67092 Alpha virt. eigenvalues -- 7.76255 7.83143 7.92111 8.15420 8.27067 Alpha virt. eigenvalues -- 8.30445 13.24105 14.78382 15.30734 15.58247 Alpha virt. eigenvalues -- 17.06249 17.23858 17.46996 17.98551 19.05733 Beta occ. eigenvalues -- -19.36388 -19.32732 -19.32302 -19.30846 -10.36193 Beta occ. eigenvalues -- -10.35760 -10.29951 -10.28506 -10.28422 -1.26329 Beta occ. eigenvalues -- -1.23144 -1.03549 -0.95593 -0.88270 -0.84591 Beta occ. eigenvalues -- -0.78728 -0.70922 -0.68306 -0.63954 -0.61335 Beta occ. eigenvalues -- -0.57777 -0.57045 -0.55367 -0.53313 -0.52531 Beta occ. eigenvalues -- -0.50300 -0.49213 -0.48103 -0.46149 -0.45277 Beta occ. eigenvalues -- -0.44721 -0.43430 -0.42561 -0.40399 -0.36904 Beta occ. eigenvalues -- -0.34779 Beta virt. eigenvalues -- -0.03665 0.02824 0.03409 0.03624 0.04491 Beta virt. eigenvalues -- 0.05337 0.05417 0.05952 0.06241 0.06806 Beta virt. eigenvalues -- 0.07791 0.08107 0.08621 0.10031 0.10266 Beta virt. eigenvalues -- 0.11152 0.11751 0.11883 0.12797 0.12963 Beta virt. eigenvalues -- 0.13428 0.13715 0.13869 0.14232 0.14711 Beta virt. eigenvalues -- 0.15392 0.15886 0.16085 0.16649 0.17431 Beta virt. eigenvalues -- 0.17591 0.18292 0.18830 0.19833 0.20053 Beta virt. eigenvalues -- 0.20538 0.21132 0.21489 0.22036 0.22823 Beta virt. eigenvalues -- 0.23725 0.23875 0.24320 0.24478 0.24943 Beta virt. eigenvalues -- 0.25126 0.25593 0.26286 0.26777 0.27473 Beta virt. eigenvalues -- 0.27969 0.28754 0.28864 0.29225 0.30124 Beta virt. eigenvalues -- 0.30806 0.31101 0.31473 0.31804 0.32531 Beta virt. eigenvalues -- 0.33723 0.34095 0.34190 0.34670 0.35000 Beta virt. eigenvalues -- 0.35866 0.36010 0.36227 0.37333 0.37692 Beta virt. eigenvalues -- 0.38010 0.38305 0.38815 0.39101 0.39758 Beta virt. eigenvalues -- 0.39949 0.40491 0.40999 0.41278 0.41552 Beta virt. eigenvalues -- 0.42072 0.42975 0.43231 0.43599 0.44073 Beta virt. eigenvalues -- 0.44507 0.44621 0.45247 0.45776 0.46572 Beta virt. eigenvalues -- 0.46864 0.47535 0.47813 0.49174 0.49209 Beta virt. eigenvalues -- 0.49755 0.50562 0.51067 0.51265 0.51689 Beta virt. eigenvalues -- 0.52591 0.53548 0.54123 0.54395 0.54772 Beta virt. eigenvalues -- 0.55368 0.56185 0.56244 0.56643 0.57355 Beta virt. eigenvalues -- 0.57732 0.58239 0.58831 0.58975 0.59607 Beta virt. eigenvalues -- 0.60781 0.62085 0.62837 0.63082 0.63865 Beta virt. eigenvalues -- 0.65228 0.65980 0.66678 0.67059 0.68187 Beta virt. eigenvalues -- 0.69930 0.70554 0.71155 0.72206 0.72816 Beta virt. eigenvalues -- 0.73307 0.73773 0.74190 0.74638 0.75949 Beta virt. eigenvalues -- 0.76473 0.76863 0.78057 0.78569 0.79120 Beta virt. eigenvalues -- 0.80094 0.80335 0.80889 0.81527 0.82245 Beta virt. eigenvalues -- 0.82445 0.83370 0.84175 0.84501 0.84859 Beta virt. eigenvalues -- 0.86005 0.86113 0.86586 0.87652 0.88174 Beta virt. eigenvalues -- 0.88724 0.89270 0.90065 0.91117 0.91458 Beta virt. eigenvalues -- 0.91956 0.92557 0.92767 0.93183 0.94025 Beta virt. eigenvalues -- 0.94192 0.95248 0.95558 0.96564 0.96699 Beta virt. eigenvalues -- 0.97700 0.98181 0.98628 0.99115 1.00140 Beta virt. eigenvalues -- 1.00222 1.01841 1.02726 1.03592 1.04081 Beta virt. eigenvalues -- 1.04596 1.05409 1.05948 1.06083 1.06785 Beta virt. eigenvalues -- 1.07549 1.08474 1.09271 1.09416 1.10027 Beta virt. eigenvalues -- 1.10488 1.10637 1.11929 1.12669 1.13185 Beta virt. eigenvalues -- 1.13987 1.14692 1.15258 1.16636 1.17791 Beta virt. eigenvalues -- 1.17951 1.18852 1.19353 1.19770 1.20331 Beta virt. eigenvalues -- 1.20862 1.22291 1.23051 1.23579 1.24240 Beta virt. eigenvalues -- 1.25144 1.25954 1.27062 1.28046 1.28099 Beta virt. eigenvalues -- 1.29287 1.30819 1.31736 1.32068 1.33073 Beta virt. eigenvalues -- 1.34261 1.34760 1.35344 1.36424 1.36546 Beta virt. eigenvalues -- 1.37130 1.38249 1.38979 1.40179 1.40683 Beta virt. eigenvalues -- 1.41491 1.43083 1.44232 1.44558 1.45269 Beta virt. eigenvalues -- 1.45551 1.46259 1.47805 1.48181 1.49652 Beta virt. eigenvalues -- 1.49967 1.51052 1.51447 1.52168 1.52951 Beta virt. eigenvalues -- 1.53362 1.53939 1.54299 1.54921 1.56218 Beta virt. eigenvalues -- 1.56630 1.57859 1.58790 1.59557 1.59791 Beta virt. eigenvalues -- 1.60524 1.61673 1.62174 1.62807 1.63649 Beta virt. eigenvalues -- 1.64194 1.64859 1.65818 1.66694 1.67542 Beta virt. eigenvalues -- 1.68997 1.69303 1.70329 1.70692 1.72041 Beta virt. eigenvalues -- 1.72825 1.73182 1.73489 1.74789 1.75395 Beta virt. eigenvalues -- 1.75747 1.76441 1.78248 1.78898 1.79707 Beta virt. eigenvalues -- 1.80404 1.81357 1.82878 1.83548 1.84036 Beta virt. eigenvalues -- 1.85492 1.85704 1.85938 1.87397 1.88177 Beta virt. eigenvalues -- 1.88544 1.89822 1.90341 1.91431 1.92464 Beta virt. eigenvalues -- 1.93053 1.95007 1.95502 1.96987 1.97913 Beta virt. eigenvalues -- 1.98919 2.00997 2.01325 2.02604 2.04016 Beta virt. eigenvalues -- 2.04983 2.06798 2.07322 2.07732 2.08552 Beta virt. eigenvalues -- 2.09812 2.10716 2.11872 2.12430 2.13158 Beta virt. eigenvalues -- 2.14231 2.14621 2.15231 2.16579 2.17803 Beta virt. eigenvalues -- 2.18695 2.19209 2.20607 2.21338 2.22855 Beta virt. eigenvalues -- 2.23284 2.24522 2.25101 2.26353 2.27543 Beta virt. eigenvalues -- 2.29205 2.30514 2.31556 2.31880 2.32754 Beta virt. eigenvalues -- 2.34809 2.36111 2.36249 2.37958 2.39604 Beta virt. eigenvalues -- 2.40877 2.43071 2.44339 2.45848 2.47101 Beta virt. eigenvalues -- 2.47745 2.49533 2.51082 2.52519 2.54475 Beta virt. eigenvalues -- 2.55833 2.58123 2.59343 2.60577 2.61829 Beta virt. eigenvalues -- 2.63648 2.65350 2.67478 2.68040 2.70234 Beta virt. eigenvalues -- 2.71240 2.72686 2.74038 2.75341 2.78617 Beta virt. eigenvalues -- 2.79742 2.80974 2.82878 2.84585 2.87162 Beta virt. eigenvalues -- 2.88466 2.90087 2.92997 2.95080 2.97372 Beta virt. eigenvalues -- 2.98139 2.99802 3.01859 3.04236 3.06317 Beta virt. eigenvalues -- 3.09727 3.10809 3.12360 3.12687 3.17670 Beta virt. eigenvalues -- 3.18420 3.21700 3.22090 3.24757 3.25602 Beta virt. eigenvalues -- 3.27851 3.30591 3.31613 3.32724 3.33874 Beta virt. eigenvalues -- 3.36305 3.36850 3.38937 3.39673 3.40798 Beta virt. eigenvalues -- 3.41271 3.44025 3.45394 3.45668 3.46382 Beta virt. eigenvalues -- 3.48205 3.48691 3.49380 3.51447 3.52749 Beta virt. eigenvalues -- 3.54852 3.55389 3.55926 3.58485 3.58828 Beta virt. eigenvalues -- 3.59405 3.62110 3.62537 3.63855 3.66099 Beta virt. eigenvalues -- 3.66876 3.68578 3.69541 3.70220 3.71328 Beta virt. eigenvalues -- 3.73232 3.74328 3.75003 3.75582 3.76596 Beta virt. eigenvalues -- 3.77569 3.79935 3.80336 3.81897 3.83589 Beta virt. eigenvalues -- 3.85912 3.88099 3.88799 3.90776 3.91368 Beta virt. eigenvalues -- 3.94200 3.94821 3.96559 3.97751 3.98462 Beta virt. eigenvalues -- 3.99979 4.01797 4.02848 4.03401 4.04867 Beta virt. eigenvalues -- 4.05758 4.06757 4.07009 4.08058 4.08558 Beta virt. eigenvalues -- 4.10385 4.12073 4.13245 4.15453 4.17488 Beta virt. eigenvalues -- 4.18234 4.19578 4.20335 4.23094 4.24474 Beta virt. eigenvalues -- 4.24878 4.29523 4.29747 4.30266 4.32264 Beta virt. eigenvalues -- 4.33618 4.36266 4.36659 4.37325 4.39415 Beta virt. eigenvalues -- 4.40898 4.42888 4.43779 4.44761 4.46070 Beta virt. eigenvalues -- 4.47603 4.49380 4.50590 4.51845 4.53876 Beta virt. eigenvalues -- 4.56412 4.57369 4.58550 4.59582 4.60350 Beta virt. eigenvalues -- 4.62113 4.62624 4.63602 4.65833 4.67339 Beta virt. eigenvalues -- 4.69014 4.70311 4.71031 4.72723 4.74413 Beta virt. eigenvalues -- 4.79148 4.80857 4.82754 4.84016 4.85419 Beta virt. eigenvalues -- 4.87071 4.89937 4.92500 4.93295 4.95262 Beta virt. eigenvalues -- 4.96105 4.96324 4.98613 5.00068 5.00906 Beta virt. eigenvalues -- 5.02794 5.04306 5.05190 5.05618 5.06170 Beta virt. eigenvalues -- 5.11096 5.13083 5.13478 5.15063 5.16387 Beta virt. eigenvalues -- 5.18188 5.19224 5.20702 5.21907 5.22812 Beta virt. eigenvalues -- 5.24062 5.25445 5.26902 5.30631 5.32144 Beta virt. eigenvalues -- 5.34193 5.38361 5.39446 5.42212 5.44288 Beta virt. eigenvalues -- 5.46062 5.48354 5.50952 5.52755 5.53546 Beta virt. eigenvalues -- 5.55401 5.59143 5.60703 5.63442 5.65650 Beta virt. eigenvalues -- 5.66861 5.73974 5.75557 5.80891 5.83519 Beta virt. eigenvalues -- 5.85446 5.88551 5.91023 5.93964 5.95573 Beta virt. eigenvalues -- 5.96664 6.00108 6.01071 6.02561 6.06773 Beta virt. eigenvalues -- 6.08718 6.16841 6.21711 6.23489 6.29597 Beta virt. eigenvalues -- 6.30461 6.31575 6.34584 6.35531 6.37042 Beta virt. eigenvalues -- 6.42824 6.46233 6.48476 6.50637 6.52280 Beta virt. eigenvalues -- 6.55410 6.55594 6.57590 6.62871 6.64636 Beta virt. eigenvalues -- 6.64757 6.68067 6.69334 6.70020 6.71690 Beta virt. eigenvalues -- 6.76287 6.81098 6.84126 6.85651 6.85799 Beta virt. eigenvalues -- 6.88853 6.90379 6.95401 6.96938 6.97844 Beta virt. eigenvalues -- 7.00204 7.02916 7.07194 7.11028 7.13699 Beta virt. eigenvalues -- 7.15659 7.16872 7.20675 7.21679 7.28062 Beta virt. eigenvalues -- 7.30218 7.37614 7.45981 7.51521 7.57326 Beta virt. eigenvalues -- 7.67163 7.77187 7.83348 7.93376 8.15436 Beta virt. eigenvalues -- 8.28059 8.30473 13.27001 14.78705 15.31520 Beta virt. eigenvalues -- 15.58465 17.06253 17.23848 17.47030 17.98560 Beta virt. eigenvalues -- 19.05766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.328612 0.336846 -0.010154 -0.001688 -0.010985 0.004273 2 C 0.336846 6.452350 0.366705 0.506854 -0.405789 -0.175076 3 H -0.010154 0.366705 0.409137 -0.011934 -0.039548 -0.001764 4 H -0.001688 0.506854 -0.011934 0.413004 -0.061646 -0.032319 5 C -0.010985 -0.405789 -0.039548 -0.061646 6.508460 0.349519 6 H 0.004273 -0.175076 -0.001764 -0.032319 0.349519 0.615787 7 C 0.002058 0.079471 -0.029266 0.010282 -0.270285 -0.111317 8 H 0.006516 -0.046268 -0.027566 -0.001489 -0.033061 -0.013947 9 C 0.003875 -0.009146 0.002945 -0.001756 -0.025862 0.009649 10 H 0.000816 0.006113 -0.000253 0.000476 0.000948 -0.039896 11 H -0.000612 0.003266 0.001457 0.000021 -0.016148 0.004582 12 C 0.000542 -0.008387 0.000244 -0.000695 -0.006783 0.006550 13 H -0.000254 -0.001671 0.000413 -0.000074 0.015224 0.001603 14 H -0.000016 -0.000445 -0.000063 0.000002 0.005360 0.001513 15 H 0.000154 0.000408 -0.000028 -0.000041 -0.005333 -0.001311 16 O 0.001239 0.040896 0.015006 -0.010482 -0.301010 0.025522 17 O -0.000756 0.022090 0.021533 0.002519 -0.108694 -0.000341 18 O 0.009225 -0.005127 -0.003389 -0.001609 0.009496 0.026094 19 O -0.020767 -0.020705 0.007689 -0.000833 0.032611 0.000434 20 H 0.002347 0.002259 0.000988 -0.000575 -0.016223 0.000267 7 8 9 10 11 12 1 H 0.002058 0.006516 0.003875 0.000816 -0.000612 0.000542 2 C 0.079471 -0.046268 -0.009146 0.006113 0.003266 -0.008387 3 H -0.029266 -0.027566 0.002945 -0.000253 0.001457 0.000244 4 H 0.010282 -0.001489 -0.001756 0.000476 0.000021 -0.000695 5 C -0.270285 -0.033061 -0.025862 0.000948 -0.016148 -0.006783 6 H -0.111317 -0.013947 0.009649 -0.039896 0.004582 0.006550 7 C 5.556013 0.220538 -0.081667 -0.068022 0.015893 -0.009122 8 H 0.220538 0.721360 -0.105203 0.028093 -0.008749 -0.009669 9 C -0.081667 -0.105203 5.894129 0.438628 0.399380 0.000646 10 H -0.068022 0.028093 0.438628 0.520674 -0.037408 -0.045973 11 H 0.015893 -0.008749 0.399380 -0.037408 0.381099 -0.031334 12 C -0.009122 -0.009669 0.000646 -0.045973 -0.031334 5.941917 13 H -0.006379 -0.013184 0.013303 -0.004545 -0.002457 0.377204 14 H -0.011706 -0.005649 0.018157 -0.015109 0.004434 0.381946 15 H 0.001584 -0.000553 -0.031209 0.007437 -0.003503 0.414530 16 O 0.068791 -0.007734 0.021673 -0.000777 -0.016868 0.007500 17 O -0.017164 -0.005211 0.012340 -0.001590 0.006886 -0.002345 18 O -0.088253 -0.093195 0.029196 0.002585 -0.000733 0.000334 19 O -0.139437 0.048601 -0.000872 0.000708 -0.003077 0.000374 20 H 0.004374 0.016003 -0.000532 -0.001330 0.000651 0.002602 13 14 15 16 17 18 1 H -0.000254 -0.000016 0.000154 0.001239 -0.000756 0.009225 2 C -0.001671 -0.000445 0.000408 0.040896 0.022090 -0.005127 3 H 0.000413 -0.000063 -0.000028 0.015006 0.021533 -0.003389 4 H -0.000074 0.000002 -0.000041 -0.010482 0.002519 -0.001609 5 C 0.015224 0.005360 -0.005333 -0.301010 -0.108694 0.009496 6 H 0.001603 0.001513 -0.001311 0.025522 -0.000341 0.026094 7 C -0.006379 -0.011706 0.001584 0.068791 -0.017164 -0.088253 8 H -0.013184 -0.005649 -0.000553 -0.007734 -0.005211 -0.093195 9 C 0.013303 0.018157 -0.031209 0.021673 0.012340 0.029196 10 H -0.004545 -0.015109 0.007437 -0.000777 -0.001590 0.002585 11 H -0.002457 0.004434 -0.003503 -0.016868 0.006886 -0.000733 12 C 0.377204 0.381946 0.414530 0.007500 -0.002345 0.000334 13 H 0.360811 0.012921 -0.005006 -0.001099 -0.000665 -0.002921 14 H 0.012921 0.349648 -0.009390 -0.000096 0.000102 -0.006204 15 H -0.005006 -0.009390 0.364030 0.000741 0.000036 0.001999 16 O -0.001099 -0.000096 0.000741 8.656803 -0.241898 0.009452 17 O -0.000665 0.000102 0.000036 -0.241898 8.690165 0.008171 18 O -0.002921 -0.006204 0.001999 0.009452 0.008171 8.745815 19 O -0.001287 -0.001914 0.000265 -0.001503 -0.000375 -0.151393 20 H -0.000878 0.001133 -0.000008 0.000015 -0.000169 0.015734 19 20 1 H -0.020767 0.002347 2 C -0.020705 0.002259 3 H 0.007689 0.000988 4 H -0.000833 -0.000575 5 C 0.032611 -0.016223 6 H 0.000434 0.000267 7 C -0.139437 0.004374 8 H 0.048601 0.016003 9 C -0.000872 -0.000532 10 H 0.000708 -0.001330 11 H -0.003077 0.000651 12 C 0.000374 0.002602 13 H -0.001287 -0.000878 14 H -0.001914 0.001133 15 H 0.000265 -0.000008 16 O -0.001503 0.000015 17 O -0.000375 -0.000169 18 O -0.151393 0.015734 19 O 8.450162 0.103972 20 H 0.103972 0.721866 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005981 0.001425 -0.001038 -0.004287 0.001897 0.000424 2 C 0.001425 -0.009258 -0.010020 0.001204 0.022694 -0.001344 3 H -0.001038 -0.010020 -0.002717 0.001122 0.009873 0.000178 4 H -0.004287 0.001204 0.001122 0.005013 -0.003783 -0.001027 5 C 0.001897 0.022694 0.009873 -0.003783 -0.050639 -0.006009 6 H 0.000424 -0.001344 0.000178 -0.001027 -0.006009 0.003723 7 C -0.006835 0.003737 0.005624 0.002022 0.012099 0.001034 8 H 0.002867 0.004191 -0.002650 -0.000588 -0.009011 0.000314 9 C 0.000339 0.001476 -0.000079 -0.000017 -0.006531 -0.000984 10 H 0.000368 -0.000481 -0.000302 -0.000084 -0.003248 -0.000876 11 H -0.000121 0.000300 0.000108 0.000069 0.002067 0.000464 12 C 0.000000 0.000977 0.000107 0.000017 0.000803 0.000369 13 H -0.000022 -0.000168 -0.000006 -0.000002 -0.001018 -0.000069 14 H 0.000009 0.000053 0.000018 -0.000005 -0.000284 0.000034 15 H -0.000005 0.000084 0.000014 0.000007 0.000313 0.000039 16 O -0.001387 -0.012319 0.000170 0.002208 0.001478 0.004088 17 O 0.002720 -0.003050 -0.006527 -0.002951 0.016901 0.001101 18 O -0.002788 0.003730 0.002803 0.000564 0.001538 0.001060 19 O 0.000389 -0.000194 -0.000548 -0.000025 -0.000676 -0.000142 20 H 0.000091 -0.000228 -0.000112 -0.000024 -0.000030 -0.000010 7 8 9 10 11 12 1 H -0.006835 0.002867 0.000339 0.000368 -0.000121 0.000000 2 C 0.003737 0.004191 0.001476 -0.000481 0.000300 0.000977 3 H 0.005624 -0.002650 -0.000079 -0.000302 0.000108 0.000107 4 H 0.002022 -0.000588 -0.000017 -0.000084 0.000069 0.000017 5 C 0.012099 -0.009011 -0.006531 -0.003248 0.002067 0.000803 6 H 0.001034 0.000314 -0.000984 -0.000876 0.000464 0.000369 7 C 0.021548 -0.020913 0.002432 -0.002249 0.001582 -0.001575 8 H -0.020913 0.029607 0.005844 0.005448 -0.003784 -0.001733 9 C 0.002432 0.005844 -0.003956 0.000309 -0.000647 0.004117 10 H -0.002249 0.005448 0.000309 0.011987 -0.004872 -0.001533 11 H 0.001582 -0.003784 -0.000647 -0.004872 0.003962 0.000748 12 C -0.001575 -0.001733 0.004117 -0.001533 0.000748 -0.004786 13 H 0.001521 0.001307 -0.001705 0.000335 -0.000227 0.001228 14 H 0.001439 -0.000144 -0.001096 -0.001105 0.000409 0.000310 15 H -0.000998 -0.000401 0.000900 -0.000255 0.000126 -0.000228 16 O -0.003353 0.008058 0.001813 0.004654 -0.008199 0.000547 17 O -0.002502 -0.008190 0.001097 -0.001220 0.003502 -0.001935 18 O 0.000190 -0.013427 -0.001379 -0.005518 0.002245 0.000728 19 O 0.000152 0.000514 0.000052 -0.000128 0.000035 0.000027 20 H 0.000309 0.000586 -0.000019 0.000017 -0.000001 0.000049 13 14 15 16 17 18 1 H -0.000022 0.000009 -0.000005 -0.001387 0.002720 -0.002788 2 C -0.000168 0.000053 0.000084 -0.012319 -0.003050 0.003730 3 H -0.000006 0.000018 0.000014 0.000170 -0.006527 0.002803 4 H -0.000002 -0.000005 0.000007 0.002208 -0.002951 0.000564 5 C -0.001018 -0.000284 0.000313 0.001478 0.016901 0.001538 6 H -0.000069 0.000034 0.000039 0.004088 0.001101 0.001060 7 C 0.001521 0.001439 -0.000998 -0.003353 -0.002502 0.000190 8 H 0.001307 -0.000144 -0.000401 0.008058 -0.008190 -0.013427 9 C -0.001705 -0.001096 0.000900 0.001813 0.001097 -0.001379 10 H 0.000335 -0.001105 -0.000255 0.004654 -0.001220 -0.005518 11 H -0.000227 0.000409 0.000126 -0.008199 0.003502 0.002245 12 C 0.001228 0.000310 -0.000228 0.000547 -0.001935 0.000728 13 H 0.000246 -0.000893 0.000303 0.000404 0.000101 -0.000626 14 H -0.000893 0.000587 0.000331 -0.000092 0.000081 0.000439 15 H 0.000303 0.000331 -0.000396 -0.000101 -0.000031 0.000268 16 O 0.000404 -0.000092 -0.000101 0.449142 -0.157717 -0.003481 17 O 0.000101 0.000081 -0.000031 -0.157717 0.866913 0.001863 18 O -0.000626 0.000439 0.000268 -0.003481 0.001863 0.013705 19 O -0.000049 -0.000015 0.000012 -0.000028 0.000111 0.000555 20 H -0.000025 -0.000001 0.000009 0.000031 -0.000008 -0.000754 19 20 1 H 0.000389 0.000091 2 C -0.000194 -0.000228 3 H -0.000548 -0.000112 4 H -0.000025 -0.000024 5 C -0.000676 -0.000030 6 H -0.000142 -0.000010 7 C 0.000152 0.000309 8 H 0.000514 0.000586 9 C 0.000052 -0.000019 10 H -0.000128 0.000017 11 H 0.000035 -0.000001 12 C 0.000027 0.000049 13 H -0.000049 -0.000025 14 H -0.000015 -0.000001 15 H 0.000012 0.000009 16 O -0.000028 0.000031 17 O 0.000111 -0.000008 18 O 0.000555 -0.000754 19 O 0.000066 -0.000162 20 H -0.000162 0.000290 Mulliken charges and spin densities: 1 2 1 H 0.348729 0.000026 2 C -1.144642 0.002808 3 H 0.297849 -0.003981 4 H 0.191982 -0.000569 5 C 0.379749 -0.011566 6 H 0.330176 0.002370 7 C 0.873615 0.015262 8 H 0.330369 -0.002102 9 C -0.587673 0.001965 10 H 0.208425 0.001245 11 H 0.303218 -0.002234 12 C -1.020080 -0.001766 13 H 0.258942 0.000633 14 H 0.275373 0.000073 15 H 0.265199 -0.000007 16 O -0.266171 0.285917 17 O -0.384634 0.710259 18 O -0.505279 0.001716 19 O -0.302652 -0.000057 20 H 0.147504 0.000008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.306082 -0.001716 5 C 0.709925 -0.009197 7 C 1.203983 0.013160 9 C -0.076029 0.000977 12 C -0.220565 -0.001066 16 O -0.266171 0.285917 17 O -0.384634 0.710259 18 O -0.505279 0.001716 19 O -0.155148 -0.000049 Electronic spatial extent (au): = 1382.3035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0388 Y= 0.9715 Z= -0.4193 Tot= 2.2970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1346 YY= -56.7706 ZZ= -53.6782 XY= -2.7886 XZ= 4.7570 YZ= 3.7439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7266 YY= -1.9094 ZZ= 1.1829 XY= -2.7886 XZ= 4.7570 YZ= 3.7439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7986 YYY= 10.8749 ZZZ= 2.2665 XYY= 13.8109 XXY= 16.8172 XXZ= 0.5416 XZZ= 1.0893 YZZ= 4.8590 YYZ= 5.7579 XYZ= 4.9505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.3905 YYYY= -615.4143 ZZZZ= -170.5323 XXXY= 27.2186 XXXZ= 9.7192 YYYX= 41.1438 YYYZ= 21.8903 ZZZX= 1.1762 ZZZY= 6.2586 XXYY= -246.2747 XXZZ= -183.7941 YYZZ= -129.3804 XXYZ= 19.0492 YYXZ= 16.8729 ZZXY= 10.7667 N-N= 5.016439128677D+02 E-N=-2.170097643092D+03 KE= 4.946808083554D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00043 -1.90294 -0.67901 -0.63475 2 C(13) 0.00285 3.20848 1.14487 1.07023 3 H(1) -0.00006 -0.28737 -0.10254 -0.09586 4 H(1) -0.00027 -1.19697 -0.42711 -0.39927 5 C(13) -0.00952 -10.70364 -3.81932 -3.57035 6 H(1) -0.00037 -1.63398 -0.58305 -0.54504 7 C(13) 0.00317 3.56192 1.27098 1.18813 8 H(1) 0.00019 0.85007 0.30333 0.28355 9 C(13) -0.00034 -0.38595 -0.13772 -0.12874 10 H(1) 0.00006 0.28788 0.10272 0.09603 11 H(1) 0.00004 0.17990 0.06419 0.06001 12 C(13) -0.00006 -0.06479 -0.02312 -0.02161 13 H(1) 0.00000 0.00432 0.00154 0.00144 14 H(1) 0.00005 0.24144 0.08615 0.08054 15 H(1) 0.00004 0.16352 0.05835 0.05454 16 O(17) 0.04048 -24.53612 -8.75510 -8.18437 17 O(17) 0.03836 -23.25400 -8.29761 -7.75670 18 O(17) 0.00019 -0.11333 -0.04044 -0.03780 19 O(17) 0.00010 -0.06298 -0.02247 -0.02101 20 H(1) 0.00001 0.06362 0.02270 0.02122 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002875 0.005023 -0.002149 2 Atom -0.009859 0.017171 -0.007312 3 Atom -0.007787 0.013112 -0.005325 4 Atom -0.002622 0.005516 -0.002894 5 Atom -0.003234 0.006685 -0.003450 6 Atom -0.003943 -0.000989 0.004932 7 Atom 0.012524 -0.011276 -0.001249 8 Atom 0.006879 -0.002025 -0.004854 9 Atom 0.006234 -0.003002 -0.003232 10 Atom 0.002767 -0.002382 -0.000385 11 Atom 0.009529 -0.005301 -0.004229 12 Atom 0.003236 -0.001624 -0.001612 13 Atom 0.003464 -0.001838 -0.001626 14 Atom 0.002068 -0.000997 -0.001071 15 Atom 0.002004 -0.001014 -0.000990 16 Atom 1.143802 -0.342208 -0.801594 17 Atom 2.157523 -0.707040 -1.450482 18 Atom 0.008047 -0.005210 -0.002837 19 Atom -0.000134 0.001319 -0.001185 20 Atom 0.000259 0.000754 -0.001013 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001207 -0.000873 -0.002592 2 Atom -0.008172 -0.005073 0.004014 3 Atom -0.000705 -0.000303 0.000242 4 Atom -0.005039 0.002492 -0.005080 5 Atom 0.007277 -0.004449 -0.007835 6 Atom 0.004120 -0.006427 -0.010218 7 Atom 0.008281 0.013482 -0.002044 8 Atom 0.010016 0.001437 0.001472 9 Atom 0.001230 -0.003038 -0.000446 10 Atom 0.000601 -0.003162 -0.000258 11 Atom -0.004713 -0.004841 0.001387 12 Atom -0.000008 -0.000335 -0.000046 13 Atom -0.000240 0.000836 -0.000083 14 Atom 0.000571 -0.000207 -0.000051 15 Atom -0.000513 -0.000446 0.000066 16 Atom -0.885264 0.294278 -0.158480 17 Atom -1.707345 0.557815 -0.251888 18 Atom -0.001511 0.007817 -0.000308 19 Atom 0.002816 0.000319 0.000166 20 Atom 0.001555 0.000148 0.000236 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.868 -0.666 -0.623 0.7404 0.0974 0.6651 1 H(1) Bbb -0.0026 -1.380 -0.492 -0.460 -0.6537 0.3348 0.6786 Bcc 0.0061 3.247 1.159 1.083 0.1565 0.9372 -0.3116 Baa -0.0144 -1.937 -0.691 -0.646 0.8436 0.1528 0.5148 2 C(13) Bbb -0.0060 -0.807 -0.288 -0.269 -0.4552 -0.3052 0.8365 Bcc 0.0205 2.744 0.979 0.915 -0.2849 0.9400 0.1879 Baa -0.0078 -4.186 -1.494 -1.396 0.9927 0.0321 0.1163 3 H(1) Bbb -0.0053 -2.825 -1.008 -0.942 -0.1157 -0.0175 0.9931 Bcc 0.0131 7.010 2.502 2.338 -0.0339 0.9993 0.0137 Baa -0.0053 -2.840 -1.013 -0.947 -0.3300 0.2705 0.9044 4 H(1) Bbb -0.0050 -2.678 -0.956 -0.893 0.8561 0.4894 0.1660 Bcc 0.0103 5.518 1.969 1.841 -0.3978 0.8290 -0.3931 Baa -0.0079 -1.064 -0.380 -0.355 0.4412 0.2433 0.8638 5 C(13) Bbb -0.0070 -0.941 -0.336 -0.314 0.7906 -0.5608 -0.2459 Bcc 0.0149 2.005 0.715 0.669 0.4245 0.7914 -0.4398 Baa -0.0088 -4.704 -1.678 -1.569 0.2520 0.7166 0.6504 6 H(1) Bbb -0.0068 -3.610 -1.288 -1.204 0.8969 -0.4254 0.1212 Bcc 0.0156 8.313 2.966 2.773 -0.3635 -0.5528 0.7499 Baa -0.0171 -2.292 -0.818 -0.765 -0.4284 0.7748 0.4649 7 C(13) Bbb -0.0048 -0.647 -0.231 -0.216 -0.2883 -0.6048 0.7424 Bcc 0.0219 2.939 1.049 0.980 0.8563 0.1840 0.4825 Baa -0.0086 -4.584 -1.636 -1.529 -0.5309 0.8380 -0.1260 8 H(1) Bbb -0.0050 -2.676 -0.955 -0.893 -0.1591 0.0474 0.9861 Bcc 0.0136 7.260 2.590 2.422 0.8324 0.5436 0.1081 Baa -0.0041 -0.554 -0.198 -0.185 0.2712 0.0838 0.9589 9 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 -0.1442 0.9885 -0.0457 Bcc 0.0073 0.978 0.349 0.326 0.9517 0.1258 -0.2801 Baa -0.0025 -1.333 -0.476 -0.445 -0.3400 0.8488 -0.4049 10 H(1) Bbb -0.0023 -1.218 -0.435 -0.406 0.4076 0.5210 0.7499 Bcc 0.0048 2.552 0.910 0.851 0.8475 0.0899 -0.5231 Baa -0.0067 -3.560 -1.270 -1.187 0.2849 0.9583 0.0207 11 H(1) Bbb -0.0058 -3.068 -1.095 -1.024 0.2719 -0.1015 0.9570 Bcc 0.0124 6.628 2.365 2.211 0.9192 -0.2671 -0.2894 Baa -0.0017 -0.225 -0.080 -0.075 0.0518 0.6653 0.7447 12 C(13) Bbb -0.0016 -0.212 -0.076 -0.071 -0.0449 0.7465 -0.6638 Bcc 0.0033 0.437 0.156 0.146 0.9976 -0.0010 -0.0685 Baa -0.0019 -0.997 -0.356 -0.332 -0.0179 0.9248 0.3800 13 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 -0.1638 -0.3776 0.9114 Bcc 0.0036 1.926 0.687 0.642 0.9863 -0.0459 0.1583 Baa -0.0011 -0.591 -0.211 -0.197 -0.1205 0.8537 0.5067 14 H(1) Bbb -0.0011 -0.575 -0.205 -0.192 0.1456 -0.4897 0.8597 Bcc 0.0022 1.166 0.416 0.389 0.9820 0.1773 -0.0653 Baa -0.0011 -0.587 -0.209 -0.196 0.1840 0.9687 0.1668 15 H(1) Bbb -0.0011 -0.562 -0.201 -0.188 0.1107 -0.1891 0.9757 Bcc 0.0022 1.149 0.410 0.383 0.9767 -0.1610 -0.1421 Baa -0.8517 61.626 21.990 20.556 -0.0402 0.2325 0.9718 16 O(17) Bbb -0.7512 54.355 19.395 18.131 0.4397 0.8774 -0.1918 Bcc 1.6029 -115.981 -41.385 -38.687 0.8973 -0.4196 0.1375 Baa -1.5356 111.118 39.650 37.065 -0.2139 -0.1471 0.9657 17 O(17) Bbb -1.5016 108.655 38.771 36.244 0.3844 0.8962 0.2217 Bcc 3.0373 -219.774 -78.421 -73.309 0.8981 -0.4186 0.1351 Baa -0.0070 0.508 0.181 0.170 -0.4656 -0.2430 0.8510 18 O(17) Bbb -0.0052 0.378 0.135 0.126 -0.0397 0.9663 0.2542 Bcc 0.0123 -0.887 -0.316 -0.296 0.8841 -0.0846 0.4596 Baa -0.0023 0.169 0.060 0.056 0.7881 -0.6012 -0.1321 19 O(17) Bbb -0.0012 0.086 0.031 0.029 0.0624 -0.1355 0.9888 Bcc 0.0035 -0.255 -0.091 -0.085 0.6124 0.7875 0.0693 Baa -0.0011 -0.584 -0.209 -0.195 0.5967 -0.5732 0.5616 20 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 -0.4764 0.3101 0.8227 Bcc 0.0021 1.123 0.401 0.375 0.6458 0.7584 0.0881 --------------------------------------------------------------------------------- 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 -0.001118584 -0.003372399 0.001062883 2 6 0.000879042 -0.000939910 -0.000430332 3 1 0.000984246 -0.000736294 -0.003334512 4 1 0.003769331 0.000129971 0.001645140 5 6 -0.001964963 -0.005008574 0.002907998 6 1 0.000169327 0.000734682 0.003216293 7 6 0.002496770 0.004395260 -0.002306447 8 1 -0.000015116 -0.000276091 -0.002847774 9 6 -0.000914234 0.000471000 0.000908629 10 1 -0.000902041 -0.000160478 0.003833344 11 1 0.002000452 0.003329844 0.000065477 12 6 -0.000735979 0.000114316 -0.000212594 13 1 0.000180745 0.001034434 -0.003996894 14 1 -0.002566431 -0.002957406 -0.000008640 15 1 -0.002540055 0.003164093 0.001380337 16 8 -0.000132548 0.005335663 0.017456434 17 8 0.004651958 0.002856151 -0.020574781 18 8 -0.008185649 0.005300787 0.011859802 19 8 0.014547707 -0.010422240 -0.005952637 20 1 -0.010603978 -0.002992810 -0.004671724 ------------------------------------------------------------------- Cartesian Forces: Max 0.020574781 RMS 0.005381190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021227475 RMS 0.003918566 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 --- 0.00230 0.00320 0.00338 0.00497 0.00498 Eigenvalues --- 0.00642 0.01214 0.03431 0.03563 0.04120 Eigenvalues --- 0.04563 0.04783 0.04973 0.05449 0.05550 Eigenvalues --- 0.05686 0.05840 0.07453 0.08120 0.08460 Eigenvalues --- 0.12293 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16439 0.17691 Eigenvalues --- 0.19395 0.19819 0.21928 0.25000 0.25000 Eigenvalues --- 0.28076 0.29083 0.29210 0.30344 0.33814 Eigenvalues --- 0.33997 0.34112 0.34141 0.34152 0.34154 Eigenvalues --- 0.34199 0.34213 0.34476 0.34483 0.34643 Eigenvalues --- 0.36921 0.40122 0.52412 0.60753 RFO step: Lambda=-3.69035699D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03454745 RMS(Int)= 0.00080424 Iteration 2 RMS(Cart)= 0.00077560 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06534 -0.00368 0.00000 -0.01055 -0.01055 2.05478 R2 2.06522 -0.00347 0.00000 -0.00997 -0.00997 2.05525 R3 2.06996 -0.00410 0.00000 -0.01185 -0.01185 2.05811 R4 2.87283 -0.00671 0.00000 -0.02186 -0.02186 2.85097 R5 2.07072 -0.00325 0.00000 -0.00941 -0.00941 2.06131 R6 2.91972 -0.00740 0.00000 -0.02602 -0.02602 2.89370 R7 2.79558 -0.00983 0.00000 -0.02808 -0.02808 2.76750 R8 2.07075 -0.00282 0.00000 -0.00818 -0.00818 2.06256 R9 2.89830 -0.00754 0.00000 -0.02559 -0.02559 2.87271 R10 2.71388 -0.00917 0.00000 -0.02264 -0.02264 2.69124 R11 2.07646 -0.00391 0.00000 -0.01143 -0.01143 2.06503 R12 2.07142 -0.00388 0.00000 -0.01124 -0.01124 2.06018 R13 2.89568 -0.00643 0.00000 -0.02172 -0.02172 2.87395 R14 2.07336 -0.00409 0.00000 -0.01191 -0.01191 2.06145 R15 2.06973 -0.00388 0.00000 -0.01122 -0.01122 2.05851 R16 2.07093 -0.00427 0.00000 -0.01238 -0.01238 2.05855 R17 2.50349 -0.02123 0.00000 -0.03473 -0.03473 2.46876 R18 2.75966 -0.01753 0.00000 -0.04701 -0.04701 2.71265 R19 1.84207 -0.01195 0.00000 -0.02265 -0.02265 1.81942 A1 1.89331 0.00058 0.00000 0.00265 0.00264 1.89595 A2 1.89843 0.00045 0.00000 0.00349 0.00349 1.90192 A3 1.91489 -0.00046 0.00000 -0.00289 -0.00290 1.91199 A4 1.90346 0.00062 0.00000 0.00394 0.00394 1.90739 A5 1.93862 -0.00088 0.00000 -0.00577 -0.00578 1.93285 A6 1.91455 -0.00027 0.00000 -0.00116 -0.00116 1.91339 A7 1.93299 0.00040 0.00000 0.00382 0.00382 1.93681 A8 2.03046 -0.00127 0.00000 -0.00947 -0.00948 2.02098 A9 1.92013 0.00045 0.00000 -0.00014 -0.00019 1.91993 A10 1.90482 0.00039 0.00000 0.00254 0.00255 1.90737 A11 1.76712 0.00014 0.00000 0.00815 0.00815 1.77527 A12 1.88950 0.00009 0.00000 -0.00258 -0.00262 1.88688 A13 1.90673 0.00022 0.00000 0.00003 0.00002 1.90675 A14 1.96561 -0.00089 0.00000 -0.00579 -0.00579 1.95982 A15 1.91795 0.00022 0.00000 0.00129 0.00129 1.91924 A16 1.93604 0.00014 0.00000 -0.00078 -0.00079 1.93525 A17 1.89754 -0.00001 0.00000 0.00384 0.00384 1.90138 A18 1.83805 0.00036 0.00000 0.00182 0.00183 1.83987 A19 1.89234 0.00022 0.00000 -0.00223 -0.00224 1.89010 A20 1.88173 0.00053 0.00000 0.00201 0.00202 1.88375 A21 1.98097 -0.00175 0.00000 -0.00931 -0.00932 1.97165 A22 1.86068 -0.00011 0.00000 0.00432 0.00431 1.86500 A23 1.92370 0.00068 0.00000 0.00276 0.00272 1.92642 A24 1.92003 0.00052 0.00000 0.00321 0.00320 1.92324 A25 1.93916 -0.00060 0.00000 -0.00400 -0.00401 1.93515 A26 1.94366 -0.00057 0.00000 -0.00386 -0.00386 1.93979 A27 1.93047 -0.00018 0.00000 -0.00038 -0.00038 1.93009 A28 1.88821 0.00048 0.00000 0.00164 0.00162 1.88983 A29 1.87862 0.00049 0.00000 0.00376 0.00376 1.88238 A30 1.88132 0.00045 0.00000 0.00334 0.00334 1.88466 A31 1.96382 -0.00394 0.00000 -0.01551 -0.01551 1.94830 A32 1.90331 -0.00276 0.00000 -0.01087 -0.01087 1.89244 A33 1.74171 -0.00065 0.00000 -0.00399 -0.00399 1.73772 D1 -1.09745 0.00022 0.00000 0.00823 0.00824 -1.08920 D2 1.09057 0.00007 0.00000 0.00736 0.00736 1.09793 D3 -3.03655 -0.00041 0.00000 -0.00349 -0.00349 -3.04004 D4 3.09259 0.00036 0.00000 0.01048 0.01048 3.10307 D5 -1.00257 0.00021 0.00000 0.00961 0.00960 -0.99297 D6 1.15349 -0.00027 0.00000 -0.00125 -0.00125 1.15224 D7 0.98701 0.00034 0.00000 0.01003 0.01003 0.99704 D8 -3.10816 0.00018 0.00000 0.00916 0.00915 -3.09901 D9 -0.95210 -0.00029 0.00000 -0.00170 -0.00170 -0.95379 D10 1.08393 0.00013 0.00000 0.00113 0.00114 1.08506 D11 -3.03967 -0.00015 0.00000 -0.00390 -0.00389 -3.04356 D12 -0.99650 -0.00011 0.00000 -0.00436 -0.00435 -1.00085 D13 -2.99705 0.00001 0.00000 0.00106 0.00106 -2.99599 D14 -0.83746 -0.00027 0.00000 -0.00397 -0.00397 -0.84143 D15 1.20571 -0.00024 0.00000 -0.00443 -0.00443 1.20128 D16 -1.08791 0.00040 0.00000 0.01045 0.01044 -1.07746 D17 1.07168 0.00011 0.00000 0.00543 0.00542 1.07710 D18 3.11485 0.00015 0.00000 0.00496 0.00495 3.11980 D19 -1.07658 0.00051 0.00000 -0.00601 -0.00600 -1.08258 D20 -3.12193 -0.00020 0.00000 -0.01448 -0.01449 -3.13642 D21 1.15964 -0.00073 0.00000 -0.02006 -0.02007 1.13957 D22 1.17243 0.00018 0.00000 -0.00163 -0.00164 1.17079 D23 -0.83568 -0.00008 0.00000 -0.00660 -0.00660 -0.84227 D24 -2.96704 0.00003 0.00000 -0.00603 -0.00603 -2.97307 D25 -2.96751 -0.00008 0.00000 -0.00636 -0.00636 -2.97387 D26 1.30757 -0.00033 0.00000 -0.01132 -0.01132 1.29625 D27 -0.82380 -0.00023 0.00000 -0.01076 -0.01075 -0.83454 D28 -0.91762 0.00018 0.00000 -0.00116 -0.00117 -0.91879 D29 -2.92573 -0.00008 0.00000 -0.00612 -0.00612 -2.93185 D30 1.22609 0.00003 0.00000 -0.00556 -0.00555 1.22054 D31 1.47197 0.00050 0.00000 0.01083 0.01083 1.48280 D32 -0.61408 0.00011 0.00000 0.00769 0.00769 -0.60639 D33 -2.68987 -0.00023 0.00000 0.00570 0.00570 -2.68417 D34 1.06292 0.00000 0.00000 0.00028 0.00028 1.06321 D35 -1.04331 0.00020 0.00000 0.00356 0.00355 -1.03975 D36 -3.13495 0.00011 0.00000 0.00214 0.00214 -3.13281 D37 -3.09392 -0.00045 0.00000 -0.00713 -0.00713 -3.10105 D38 1.08303 -0.00025 0.00000 -0.00385 -0.00386 1.07917 D39 -1.00861 -0.00034 0.00000 -0.00527 -0.00527 -1.01389 D40 -1.04703 0.00014 0.00000 0.00174 0.00175 -1.04527 D41 3.12992 0.00033 0.00000 0.00502 0.00503 3.13495 D42 1.03828 0.00025 0.00000 0.00361 0.00361 1.04189 D43 2.06571 -0.00082 0.00000 -0.09448 -0.09448 1.97123 Item Value Threshold Converged? Maximum Force 0.021227 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.193178 0.001800 NO RMS Displacement 0.034496 0.001200 NO Predicted change in Energy=-1.883314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.438397 2.096660 -0.645498 2 6 0 -1.881061 1.176209 -0.272487 3 1 0 -1.997096 1.258541 0.805759 4 1 0 -2.860173 1.043188 -0.730522 5 6 0 -0.993020 0.009193 -0.626801 6 1 0 -0.905434 -0.100421 -1.708535 7 6 0 0.406269 0.023846 -0.005039 8 1 0 0.317405 -0.016282 1.082060 9 6 0 1.277795 -1.110394 -0.519689 10 1 0 1.479925 -0.934153 -1.579037 11 1 0 0.699807 -2.032659 -0.457303 12 6 0 2.580838 -1.254304 0.251216 13 1 0 2.388419 -1.471241 1.302839 14 1 0 3.174264 -0.342649 0.193444 15 1 0 3.177682 -2.070368 -0.154335 16 8 0 -1.644433 -1.247855 -0.252304 17 8 0 -1.851823 -1.317701 1.035651 18 8 0 1.087716 1.220147 -0.369295 19 8 0 0.713476 2.254403 0.553116 20 1 0 1.557857 2.386589 0.996426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087345 0.000000 3 H 1.766560 1.087593 0.000000 4 H 1.771576 1.089105 1.775229 0.000000 5 C 2.134532 1.508669 2.149713 2.136858 0.000000 6 H 2.498252 2.154963 3.059440 2.466851 1.090796 7 C 2.847725 2.575141 2.820997 3.497860 1.531278 8 H 3.245276 2.844308 2.656770 3.808534 2.153617 9 C 4.204607 3.907433 4.253654 4.669597 2.534077 10 H 4.309747 4.178148 4.752349 4.844202 2.812847 11 H 4.653881 4.122119 4.438536 4.712636 2.657734 12 C 5.309171 5.107856 5.251607 5.987225 3.890989 13 H 5.583050 5.264894 5.189560 6.164789 4.165252 14 H 5.284950 5.299088 5.448091 6.260087 4.261789 15 H 6.238072 6.012080 6.227498 6.817764 4.684288 16 O 3.373846 2.435670 2.743335 2.637346 1.464499 17 O 3.828190 2.816321 2.590555 3.116076 2.293891 18 O 2.688086 2.970680 3.301256 3.968328 2.421194 19 O 2.468221 2.928437 2.898753 3.985691 3.057008 20 H 3.428922 3.860223 3.734506 4.930118 3.846277 6 7 8 9 10 6 H 0.000000 7 C 2.153580 0.000000 8 H 3.047923 1.091462 0.000000 9 C 2.683261 1.520171 2.164492 0.000000 10 H 2.530181 2.132596 3.045550 1.092765 0.000000 11 H 2.806407 2.126010 2.565472 1.090199 1.753165 12 C 4.162470 2.535366 2.710374 1.520830 2.159706 13 H 4.668725 2.806198 2.540620 2.164557 3.069045 14 H 4.507786 2.799198 3.009617 2.166700 2.522370 15 H 4.792501 3.476888 3.732174 2.159770 2.490610 16 O 1.995829 2.425643 2.673221 2.937653 3.408847 17 O 3.147694 2.825202 2.530098 3.500938 4.252558 18 O 2.740458 1.424145 2.056348 2.343111 2.501662 19 O 3.644328 2.319762 2.364881 3.576482 3.911573 20 H 4.423780 2.812764 2.705520 3.821770 4.203142 11 12 13 14 15 11 H 0.000000 12 C 2.155484 0.000000 13 H 2.502939 1.090870 0.000000 14 H 3.066357 1.089315 1.766926 0.000000 15 H 2.496613 1.089337 1.762171 1.762377 0.000000 16 O 2.480605 4.255171 4.328079 4.923203 4.892741 17 O 3.041528 4.501982 4.251426 5.188602 5.222882 18 O 3.277036 2.955901 3.425118 2.666963 3.904056 19 O 4.404547 3.986126 4.153064 3.595764 5.027568 20 H 4.730679 3.854598 3.958102 3.272047 4.879810 16 17 18 19 20 16 O 0.000000 17 O 1.306414 0.000000 18 O 3.683662 4.129823 0.000000 19 O 4.298168 4.424198 1.435473 0.000000 20 H 5.002317 5.034801 1.856559 0.962796 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 -1.461063 2.084073 -0.637270 2 6 0 -1.895977 1.159095 -0.266344 3 1 0 -2.012304 1.237853 0.812137 4 1 0 -2.874120 1.019101 -0.724371 5 6 0 -0.998454 0.000316 -0.623786 6 1 0 -0.910351 -0.105949 -1.705813 7 6 0 0.400888 0.025021 -0.002461 8 1 0 0.312746 -0.018474 1.084566 9 6 0 1.281569 -1.100731 -0.520154 10 1 0 1.481859 -0.920260 -1.579140 11 1 0 0.711240 -2.027887 -0.459812 12 6 0 2.586030 -1.235740 0.249961 13 1 0 2.395785 -1.456807 1.301119 14 1 0 3.171886 -0.319078 0.194201 15 1 0 3.189450 -2.045861 -0.157770 16 8 0 -1.639328 -1.262974 -0.252121 17 8 0 -1.845676 -1.337650 1.035730 18 8 0 1.072301 1.227789 -0.364044 19 8 0 0.689860 2.256680 0.561000 20 1 0 1.533279 2.394761 1.004345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8349455 1.3422322 0.9024125 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 507.5450524665 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 = 507.5330624358 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000545 -0.001383 -0.004069 Ang= 0.50 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) = -497.861024146 A.U. after 17 cycles NFock= 17 Conv=0.32D-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 -0.000486104 0.000015224 -0.000015090 2 6 -0.000465655 0.000671746 -0.000519357 3 1 0.000010716 0.000167208 -0.000128745 4 1 -0.000164497 0.000309818 0.000078464 5 6 -0.001552874 -0.003211394 0.000032407 6 1 0.000532982 0.000696930 -0.000216106 7 6 0.002551443 0.000887522 -0.003112617 8 1 -0.000161445 -0.000166110 0.000018163 9 6 -0.000402716 -0.000929222 0.000534752 10 1 -0.000102387 -0.000108218 -0.000116865 11 1 0.000401861 -0.000161302 -0.000188014 12 6 0.000380650 -0.000538885 -0.000258214 13 1 0.000058508 -0.000043026 0.000061804 14 1 0.000123446 -0.000032596 0.000015768 15 1 0.000325941 0.000122055 0.000301222 16 8 -0.000149267 0.002284467 0.005176928 17 8 -0.000203791 -0.001565922 -0.003911962 18 8 -0.004526324 0.002355896 0.004447241 19 8 0.005116593 -0.002297045 -0.003377219 20 1 -0.001287079 0.001542854 0.001177440 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176928 RMS 0.001723270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006060407 RMS 0.001109154 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=-1.88D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3174D-01 Trust test= 9.85D-01 RLast= 1.44D-01 DXMaxT set to 4.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00320 0.00338 0.00497 0.00502 Eigenvalues --- 0.00642 0.01209 0.03486 0.03648 0.04145 Eigenvalues --- 0.04602 0.04807 0.05004 0.05490 0.05565 Eigenvalues --- 0.05732 0.05865 0.07396 0.08047 0.08371 Eigenvalues --- 0.12213 0.15714 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16129 0.16379 0.17537 Eigenvalues --- 0.19374 0.19807 0.21923 0.23937 0.25046 Eigenvalues --- 0.28336 0.29147 0.29835 0.31158 0.33839 Eigenvalues --- 0.34017 0.34117 0.34143 0.34151 0.34178 Eigenvalues --- 0.34207 0.34328 0.34479 0.34521 0.35434 Eigenvalues --- 0.37091 0.41316 0.52372 0.57741 RFO step: Lambda=-5.41063478D-04 EMin= 2.29998055D-03 Quartic linear search produced a step of -0.01192. Iteration 1 RMS(Cart)= 0.01660355 RMS(Int)= 0.00018271 Iteration 2 RMS(Cart)= 0.00021877 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05478 -0.00018 0.00013 -0.00216 -0.00203 2.05275 R2 2.05525 -0.00012 0.00012 -0.00189 -0.00177 2.05348 R3 2.05811 0.00008 0.00014 -0.00163 -0.00149 2.05662 R4 2.85097 0.00142 0.00026 0.00118 0.00145 2.85242 R5 2.06131 0.00019 0.00011 -0.00093 -0.00082 2.06049 R6 2.89370 0.00207 0.00031 0.00320 0.00351 2.89721 R7 2.76750 -0.00014 0.00033 -0.00477 -0.00444 2.76306 R8 2.06256 0.00004 0.00010 -0.00117 -0.00107 2.06149 R9 2.87271 0.00159 0.00030 0.00141 0.00171 2.87442 R10 2.69124 0.00044 0.00027 -0.00246 -0.00219 2.68905 R11 2.06503 0.00008 0.00014 -0.00156 -0.00142 2.06360 R12 2.06018 -0.00009 0.00013 -0.00201 -0.00187 2.05831 R13 2.87395 0.00087 0.00026 -0.00046 -0.00020 2.87375 R14 2.06145 0.00006 0.00014 -0.00169 -0.00155 2.05990 R15 2.05851 0.00004 0.00013 -0.00164 -0.00151 2.05700 R16 2.05855 -0.00002 0.00015 -0.00200 -0.00186 2.05669 R17 2.46876 -0.00374 0.00041 -0.01149 -0.01108 2.45768 R18 2.71265 -0.00295 0.00056 -0.01523 -0.01467 2.69798 R19 1.81942 -0.00037 0.00027 -0.00424 -0.00397 1.81545 A1 1.89595 -0.00023 -0.00003 -0.00075 -0.00078 1.89517 A2 1.90192 -0.00045 -0.00004 -0.00264 -0.00268 1.89924 A3 1.91199 0.00043 0.00003 0.00211 0.00214 1.91414 A4 1.90739 -0.00022 -0.00005 -0.00057 -0.00062 1.90678 A5 1.93285 0.00007 0.00007 -0.00028 -0.00021 1.93263 A6 1.91339 0.00038 0.00001 0.00204 0.00206 1.91545 A7 1.93681 -0.00035 -0.00005 -0.00703 -0.00709 1.92972 A8 2.02098 0.00081 0.00011 0.00378 0.00386 2.02483 A9 1.91993 -0.00050 0.00000 0.00187 0.00183 1.92177 A10 1.90737 -0.00064 -0.00003 -0.00829 -0.00832 1.89905 A11 1.77527 0.00027 -0.00010 0.00350 0.00343 1.77870 A12 1.88688 0.00036 0.00003 0.00646 0.00647 1.89335 A13 1.90675 -0.00012 0.00000 -0.00411 -0.00412 1.90262 A14 1.95982 -0.00013 0.00007 0.00004 0.00007 1.95990 A15 1.91924 0.00047 -0.00002 0.00687 0.00684 1.92608 A16 1.93525 -0.00019 0.00001 -0.00571 -0.00571 1.92954 A17 1.90138 -0.00023 -0.00005 -0.00191 -0.00194 1.89944 A18 1.83987 0.00022 -0.00002 0.00522 0.00518 1.84506 A19 1.89010 -0.00020 0.00003 -0.00146 -0.00143 1.88867 A20 1.88375 0.00023 -0.00002 0.00391 0.00388 1.88763 A21 1.97165 0.00038 0.00011 0.00094 0.00105 1.97270 A22 1.86500 -0.00004 -0.00005 -0.00167 -0.00172 1.86328 A23 1.92642 -0.00004 -0.00003 -0.00037 -0.00040 1.92602 A24 1.92324 -0.00034 -0.00004 -0.00142 -0.00147 1.92177 A25 1.93515 -0.00003 0.00005 -0.00094 -0.00089 1.93426 A26 1.93979 0.00003 0.00005 -0.00059 -0.00055 1.93925 A27 1.93009 0.00063 0.00000 0.00409 0.00409 1.93418 A28 1.88983 -0.00006 -0.00002 -0.00063 -0.00065 1.88918 A29 1.88238 -0.00027 -0.00004 -0.00078 -0.00082 1.88155 A30 1.88466 -0.00032 -0.00004 -0.00125 -0.00129 1.88337 A31 1.94830 0.00482 0.00018 0.01656 0.01674 1.96505 A32 1.89244 0.00606 0.00013 0.02219 0.02231 1.91475 A33 1.73772 0.00418 0.00005 0.02509 0.02514 1.76285 D1 -1.08920 0.00023 -0.00010 0.01864 0.01854 -1.07066 D2 1.09793 -0.00030 -0.00009 0.00424 0.00415 1.10208 D3 -3.04004 0.00037 0.00004 0.01723 0.01727 -3.02277 D4 3.10307 0.00019 -0.00012 0.01839 0.01827 3.12134 D5 -0.99297 -0.00034 -0.00011 0.00399 0.00387 -0.98910 D6 1.15224 0.00034 0.00001 0.01698 0.01699 1.16923 D7 0.99704 0.00017 -0.00012 0.01795 0.01783 1.01487 D8 -3.09901 -0.00036 -0.00011 0.00355 0.00344 -3.09557 D9 -0.95379 0.00032 0.00002 0.01653 0.01656 -0.93724 D10 1.08506 0.00032 -0.00001 0.01304 0.01303 1.09809 D11 -3.04356 -0.00010 0.00005 0.00278 0.00283 -3.04073 D12 -1.00085 0.00040 0.00005 0.01374 0.01380 -0.98705 D13 -2.99599 -0.00007 -0.00001 -0.00063 -0.00064 -2.99663 D14 -0.84143 -0.00049 0.00005 -0.01090 -0.01084 -0.85227 D15 1.20128 0.00000 0.00005 0.00006 0.00013 1.20141 D16 -1.07746 0.00011 -0.00012 0.00267 0.00252 -1.07494 D17 1.07710 -0.00031 -0.00006 -0.00760 -0.00768 1.06942 D18 3.11980 0.00019 -0.00006 0.00337 0.00330 3.12310 D19 -1.08258 -0.00048 0.00007 -0.00904 -0.00898 -1.09156 D20 -3.13642 0.00000 0.00017 -0.00360 -0.00342 -3.13984 D21 1.13957 0.00045 0.00024 0.00161 0.00185 1.14142 D22 1.17079 0.00028 0.00002 -0.00158 -0.00156 1.16923 D23 -0.84227 0.00032 0.00008 -0.00090 -0.00082 -0.84309 D24 -2.97307 0.00034 0.00007 -0.00246 -0.00239 -2.97545 D25 -2.97387 -0.00011 0.00008 -0.01104 -0.01096 -2.98484 D26 1.29625 -0.00007 0.00013 -0.01037 -0.01022 1.28603 D27 -0.83454 -0.00005 0.00013 -0.01192 -0.01179 -0.84634 D28 -0.91879 -0.00035 0.00001 -0.01323 -0.01322 -0.93200 D29 -2.93185 -0.00032 0.00007 -0.01255 -0.01248 -2.94432 D30 1.22054 -0.00030 0.00007 -0.01411 -0.01405 1.20650 D31 1.48280 0.00025 -0.00013 0.02388 0.02373 1.50653 D32 -0.60639 0.00026 -0.00009 0.02594 0.02585 -0.58054 D33 -2.68417 0.00048 -0.00007 0.03075 0.03070 -2.65347 D34 1.06321 0.00007 0.00000 0.00161 0.00160 1.06481 D35 -1.03975 0.00015 -0.00004 0.00344 0.00339 -1.03636 D36 -3.13281 0.00012 -0.00003 0.00269 0.00266 -3.13015 D37 -3.10105 0.00005 0.00008 0.00012 0.00021 -3.10085 D38 1.07917 0.00012 0.00005 0.00195 0.00200 1.08117 D39 -1.01389 0.00010 0.00006 0.00120 0.00127 -1.01262 D40 -1.04527 -0.00024 -0.00002 -0.00303 -0.00305 -1.04832 D41 3.13495 -0.00016 -0.00006 -0.00120 -0.00126 3.13369 D42 1.04189 -0.00019 -0.00004 -0.00195 -0.00199 1.03991 D43 1.97123 -0.00008 0.00113 -0.03128 -0.03015 1.94107 Item Value Threshold Converged? Maximum Force 0.006060 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.080618 0.001800 NO RMS Displacement 0.016508 0.001200 NO Predicted change in Energy=-2.727312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.455882 2.092821 -0.665466 2 6 0 -1.890960 1.175257 -0.279766 3 1 0 -2.002297 1.270639 0.796955 4 1 0 -2.871408 1.034933 -0.730841 5 6 0 -0.999544 0.006611 -0.623323 6 1 0 -0.906202 -0.099039 -1.704536 7 6 0 0.403547 0.026780 -0.005719 8 1 0 0.314307 -0.016912 1.080642 9 6 0 1.275083 -1.110573 -0.516144 10 1 0 1.471134 -0.940749 -1.576905 11 1 0 0.702408 -2.034468 -0.446598 12 6 0 2.582673 -1.247151 0.248152 13 1 0 2.395844 -1.457859 1.301200 14 1 0 3.172238 -0.334467 0.182662 15 1 0 3.181976 -2.062226 -0.153104 16 8 0 -1.651146 -1.248709 -0.252555 17 8 0 -1.867831 -1.340312 1.026542 18 8 0 1.084401 1.224192 -0.362831 19 8 0 0.756137 2.259393 0.563973 20 1 0 1.595539 2.372591 1.017328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086270 0.000000 3 H 1.764433 1.086656 0.000000 4 H 1.768365 1.088318 1.773434 0.000000 5 C 2.135953 1.509433 2.149528 2.138430 0.000000 6 H 2.487180 2.150244 3.055306 2.469010 1.090364 7 C 2.856793 2.580478 2.824811 3.502500 1.533136 8 H 3.260894 2.852223 2.665505 3.812692 2.151802 9 C 4.212149 3.912125 4.258593 4.673615 2.536437 10 H 4.312852 4.178963 4.752912 4.845288 2.812660 11 H 4.662685 4.129858 4.448099 4.719552 2.663433 12 C 5.319778 5.114700 5.259506 5.992774 3.894055 13 H 5.595614 5.273466 5.200251 6.171478 4.168587 14 H 5.294388 5.303686 5.452480 6.263817 4.262594 15 H 6.247932 6.019304 6.235967 6.824194 4.688955 16 O 3.372602 2.435952 2.751707 2.633024 1.462150 17 O 3.849545 2.834619 2.624473 3.120473 2.300039 18 O 2.701692 2.976923 3.297720 3.977395 2.427588 19 O 2.536197 2.982343 2.939536 4.041649 3.093075 20 H 3.495888 3.907907 3.769255 4.979863 3.876087 6 7 8 9 10 6 H 0.000000 7 C 2.148779 0.000000 8 H 3.041973 1.090895 0.000000 9 C 2.682066 1.521078 2.160766 0.000000 10 H 2.525172 2.131779 3.042085 1.092012 0.000000 11 H 2.813524 2.128952 2.560003 1.089209 1.750644 12 C 4.159736 2.536916 2.711460 1.520722 2.158758 13 H 4.667370 2.807390 2.541215 2.163205 3.066917 14 H 4.500068 2.798506 3.012471 2.165611 2.521390 15 H 4.793145 3.479272 3.732152 2.161870 2.492368 16 O 1.996229 2.430959 2.675395 2.941322 3.405492 17 O 3.150282 2.844936 2.552653 3.508642 4.252796 18 O 2.741097 1.422985 2.053533 2.347551 2.512073 19 O 3.670382 2.330972 2.375653 3.576678 3.916055 20 H 4.447044 2.823172 2.712063 3.819248 4.209957 11 12 13 14 15 11 H 0.000000 12 C 2.153589 0.000000 13 H 2.501001 1.090051 0.000000 14 H 3.063664 1.088516 1.765198 0.000000 15 H 2.497032 1.088355 1.760188 1.760109 0.000000 16 O 2.488832 4.263324 4.340049 4.928517 4.902118 17 O 3.042716 4.519022 4.274129 5.208278 5.235768 18 O 3.282043 2.953923 3.417935 2.661963 3.904401 19 O 4.411506 3.966337 4.129177 3.565256 5.007523 20 H 4.728946 3.829961 3.923444 3.242038 4.853276 16 17 18 19 20 16 O 0.000000 17 O 1.300551 0.000000 18 O 3.689257 4.150025 0.000000 19 O 4.332263 4.478510 1.427712 0.000000 20 H 5.026666 5.077466 1.866794 0.960697 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 -1.426427 2.117861 -0.655897 2 6 0 -1.876261 1.207813 -0.269318 3 1 0 -1.981774 1.304163 0.807903 4 1 0 -2.860762 1.085341 -0.716750 5 6 0 -1.007063 0.023837 -0.617291 6 1 0 -0.919742 -0.082455 -1.698943 7 6 0 0.398512 0.018512 -0.005053 8 1 0 0.312658 -0.024592 1.081604 9 6 0 1.247751 -1.133669 -0.519790 10 1 0 1.442736 -0.966373 -1.581149 11 1 0 0.659023 -2.047311 -0.448840 12 6 0 2.555618 -1.294155 0.239370 13 1 0 2.369097 -1.502485 1.292946 14 1 0 3.161048 -0.392027 0.172401 15 1 0 3.138810 -2.119375 -0.164878 16 8 0 -1.679442 -1.220054 -0.245101 17 8 0 -1.892835 -1.308976 1.034738 18 8 0 1.099161 1.203972 -0.363747 19 8 0 0.792880 2.243983 0.565194 20 1 0 1.635885 2.341835 1.015424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8355207 1.3284800 0.8957002 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 506.8030250190 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 = 506.7910186547 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.000506 -0.001416 0.013514 Ang= -1.56 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) = -497.861231386 A.U. after 16 cycles NFock= 16 Conv=0.30D-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 0.000459156 0.000650271 -0.000184521 2 6 0.000350532 0.000000056 0.000563929 3 1 -0.000211061 0.000222872 0.000717569 4 1 -0.000503628 -0.000024990 -0.000178802 5 6 -0.000246379 -0.000709102 -0.000596330 6 1 -0.000070753 -0.000200161 -0.000557662 7 6 0.000711350 0.000333399 0.000768439 8 1 -0.000274015 -0.000049340 0.000785934 9 6 0.000080695 0.000028698 -0.000051767 10 1 0.000136092 -0.000031102 -0.000664405 11 1 -0.000370055 -0.000403353 0.000020187 12 6 -0.000045818 0.000049109 -0.000016090 13 1 -0.000021841 -0.000154554 0.000648169 14 1 0.000400668 0.000461687 -0.000023103 15 1 0.000350009 -0.000424742 -0.000188149 16 8 0.000248970 0.000138612 -0.001255952 17 8 -0.000009928 0.000281029 0.000944981 18 8 -0.000520491 0.001147402 0.000231057 19 8 -0.002109502 -0.001136571 -0.001776337 20 1 0.001645998 -0.000179219 0.000812851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109502 RMS 0.000628300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801186 RMS 0.000523668 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= -2.07D-04 DEPred=-2.73D-04 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 7.2610D-01 2.8133D-01 Trust test= 7.60D-01 RLast= 9.38D-02 DXMaxT set to 4.32D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00319 0.00338 0.00469 0.00506 Eigenvalues --- 0.00643 0.01300 0.03481 0.03677 0.04194 Eigenvalues --- 0.04569 0.04802 0.04947 0.05496 0.05544 Eigenvalues --- 0.05722 0.05847 0.07425 0.08022 0.08383 Eigenvalues --- 0.12239 0.14697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16031 0.17050 0.17665 Eigenvalues --- 0.19561 0.19942 0.21943 0.25014 0.26494 Eigenvalues --- 0.28335 0.29124 0.29574 0.30564 0.33845 Eigenvalues --- 0.34020 0.34117 0.34143 0.34154 0.34187 Eigenvalues --- 0.34206 0.34365 0.34480 0.34957 0.36280 Eigenvalues --- 0.37341 0.41630 0.53866 0.58768 RFO step: Lambda=-9.97762048D-05 EMin= 2.29578706D-03 Quartic linear search produced a step of -0.18255. Iteration 1 RMS(Cart)= 0.01850167 RMS(Int)= 0.00043044 Iteration 2 RMS(Cart)= 0.00044058 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05275 0.00080 0.00037 0.00116 0.00154 2.05429 R2 2.05348 0.00075 0.00032 0.00115 0.00147 2.05495 R3 2.05662 0.00053 0.00027 0.00074 0.00102 2.05764 R4 2.85242 0.00081 -0.00026 0.00273 0.00247 2.85488 R5 2.06049 0.00057 0.00015 0.00107 0.00122 2.06171 R6 2.89721 0.00020 -0.00064 0.00190 0.00126 2.89847 R7 2.76306 -0.00055 0.00081 -0.00281 -0.00200 2.76106 R8 2.06149 0.00081 0.00020 0.00154 0.00174 2.06323 R9 2.87442 0.00075 -0.00031 0.00277 0.00246 2.87688 R10 2.68905 -0.00043 0.00040 -0.00160 -0.00120 2.68785 R11 2.06360 0.00066 0.00026 0.00110 0.00136 2.06496 R12 2.05831 0.00054 0.00034 0.00063 0.00097 2.05927 R13 2.87375 0.00080 0.00004 0.00220 0.00224 2.87599 R14 2.05990 0.00066 0.00028 0.00104 0.00132 2.06122 R15 2.05700 0.00060 0.00028 0.00091 0.00119 2.05818 R16 2.05669 0.00058 0.00034 0.00073 0.00107 2.05776 R17 2.45768 0.00091 0.00202 -0.00272 -0.00069 2.45699 R18 2.69798 -0.00147 0.00268 -0.00842 -0.00574 2.69225 R19 1.81545 0.00180 0.00072 0.00140 0.00212 1.81757 A1 1.89517 -0.00010 0.00014 -0.00113 -0.00099 1.89418 A2 1.89924 0.00006 0.00049 -0.00060 -0.00011 1.89913 A3 1.91414 -0.00019 -0.00039 -0.00034 -0.00073 1.91340 A4 1.90678 -0.00015 0.00011 -0.00072 -0.00061 1.90617 A5 1.93263 0.00030 0.00004 0.00141 0.00145 1.93408 A6 1.91545 0.00008 -0.00038 0.00132 0.00094 1.91639 A7 1.92972 0.00046 0.00129 0.00035 0.00164 1.93137 A8 2.02483 -0.00147 -0.00070 -0.00582 -0.00652 2.01832 A9 1.92177 0.00043 -0.00033 0.00095 0.00062 1.92239 A10 1.89905 0.00051 0.00152 0.00025 0.00177 1.90082 A11 1.77870 -0.00026 -0.00063 0.00261 0.00198 1.78068 A12 1.89335 0.00049 -0.00118 0.00280 0.00161 1.89496 A13 1.90262 -0.00013 0.00075 -0.00309 -0.00234 1.90028 A14 1.95990 0.00083 -0.00001 0.00350 0.00350 1.96340 A15 1.92608 -0.00134 -0.00125 -0.00549 -0.00674 1.91934 A16 1.92954 -0.00023 0.00104 0.00022 0.00126 1.93080 A17 1.89944 0.00031 0.00035 0.00027 0.00060 1.90004 A18 1.84506 0.00055 -0.00095 0.00466 0.00373 1.84878 A19 1.88867 0.00009 0.00026 0.00057 0.00083 1.88950 A20 1.88763 -0.00013 -0.00071 0.00024 -0.00047 1.88716 A21 1.97270 0.00006 -0.00019 0.00075 0.00056 1.97326 A22 1.86328 -0.00002 0.00031 -0.00115 -0.00084 1.86244 A23 1.92602 -0.00006 0.00007 -0.00005 0.00002 1.92605 A24 1.92177 0.00006 0.00027 -0.00045 -0.00019 1.92159 A25 1.93426 0.00011 0.00016 0.00034 0.00051 1.93477 A26 1.93925 0.00009 0.00010 0.00030 0.00039 1.93964 A27 1.93418 0.00001 -0.00075 0.00138 0.00063 1.93481 A28 1.88918 -0.00007 0.00012 -0.00036 -0.00024 1.88894 A29 1.88155 -0.00007 0.00015 -0.00076 -0.00061 1.88094 A30 1.88337 -0.00007 0.00024 -0.00100 -0.00076 1.88261 A31 1.96505 -0.00092 -0.00306 0.00309 0.00003 1.96508 A32 1.91475 -0.00155 -0.00407 0.00307 -0.00100 1.91375 A33 1.76285 -0.00060 -0.00459 0.00601 0.00142 1.76428 D1 -1.07066 0.00003 -0.00338 0.00073 -0.00265 -1.07332 D2 1.10208 -0.00004 -0.00076 -0.00323 -0.00399 1.09810 D3 -3.02277 -0.00015 -0.00315 -0.00311 -0.00627 -3.02904 D4 3.12134 0.00009 -0.00333 0.00147 -0.00187 3.11947 D5 -0.98910 0.00002 -0.00071 -0.00250 -0.00320 -0.99230 D6 1.16923 -0.00009 -0.00310 -0.00238 -0.00548 1.16375 D7 1.01487 0.00004 -0.00325 0.00059 -0.00266 1.01221 D8 -3.09557 -0.00003 -0.00063 -0.00337 -0.00400 -3.09957 D9 -0.93724 -0.00014 -0.00302 -0.00325 -0.00627 -0.94351 D10 1.09809 -0.00021 -0.00238 0.00888 0.00651 1.10460 D11 -3.04073 -0.00004 -0.00052 0.00933 0.00881 -3.03192 D12 -0.98705 0.00030 -0.00252 0.01378 0.01125 -0.97580 D13 -2.99663 -0.00028 0.00012 0.00511 0.00523 -2.99140 D14 -0.85227 -0.00011 0.00198 0.00556 0.00754 -0.84473 D15 1.20141 0.00023 -0.00002 0.01001 0.00998 1.21139 D16 -1.07494 -0.00010 -0.00046 0.00962 0.00917 -1.06577 D17 1.06942 0.00007 0.00140 0.01007 0.01148 1.08090 D18 3.12310 0.00041 -0.00060 0.01452 0.01392 3.13702 D19 -1.09156 0.00061 0.00164 0.00282 0.00446 -1.08710 D20 -3.13984 0.00003 0.00062 0.00065 0.00127 -3.13856 D21 1.14142 -0.00061 -0.00034 -0.00193 -0.00227 1.13915 D22 1.16923 -0.00038 0.00028 -0.00283 -0.00254 1.16669 D23 -0.84309 -0.00033 0.00015 -0.00190 -0.00175 -0.84484 D24 -2.97545 -0.00035 0.00044 -0.00198 -0.00154 -2.97700 D25 -2.98484 -0.00013 0.00200 -0.00420 -0.00220 -2.98703 D26 1.28603 -0.00008 0.00187 -0.00327 -0.00140 1.28463 D27 -0.84634 -0.00011 0.00215 -0.00335 -0.00120 -0.84753 D28 -0.93200 0.00043 0.00241 -0.00110 0.00131 -0.93069 D29 -2.94432 0.00048 0.00228 -0.00017 0.00211 -2.94222 D30 1.20650 0.00046 0.00256 -0.00025 0.00231 1.20881 D31 1.50653 -0.00079 -0.00433 -0.01712 -0.02144 1.48509 D32 -0.58054 -0.00001 -0.00472 -0.01020 -0.01491 -0.59545 D33 -2.65347 -0.00020 -0.00560 -0.01313 -0.01874 -2.67221 D34 1.06481 -0.00005 -0.00029 -0.00064 -0.00093 1.06388 D35 -1.03636 -0.00009 -0.00062 -0.00061 -0.00123 -1.03759 D36 -3.13015 -0.00006 -0.00049 -0.00047 -0.00096 -3.13110 D37 -3.10085 0.00006 -0.00004 0.00059 0.00055 -3.10030 D38 1.08117 0.00002 -0.00036 0.00061 0.00025 1.08141 D39 -1.01262 0.00005 -0.00023 0.00075 0.00052 -1.01210 D40 -1.04832 0.00003 0.00056 -0.00113 -0.00057 -1.04890 D41 3.13369 -0.00001 0.00023 -0.00111 -0.00088 3.13282 D42 1.03991 0.00002 0.00036 -0.00096 -0.00060 1.03931 D43 1.94107 -0.00040 0.00550 -0.07154 -0.06604 1.87504 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.107581 0.001800 NO RMS Displacement 0.018739 0.001200 NO Predicted change in Energy=-6.125419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.434453 2.095216 -0.669791 2 6 0 -1.878958 1.182818 -0.280313 3 1 0 -1.987393 1.283792 0.796979 4 1 0 -2.862520 1.052197 -0.728811 5 6 0 -0.999439 0.003301 -0.623123 6 1 0 -0.910530 -0.109069 -1.704681 7 6 0 0.405573 0.022133 -0.008191 8 1 0 0.315909 -0.020336 1.079106 9 6 0 1.280211 -1.114408 -0.518991 10 1 0 1.474293 -0.946320 -1.581131 11 1 0 0.709453 -2.039936 -0.447403 12 6 0 2.590331 -1.247560 0.243936 13 1 0 2.406054 -1.457117 1.298385 14 1 0 3.178929 -0.333683 0.176002 15 1 0 3.191218 -2.062489 -0.156783 16 8 0 -1.658164 -1.243531 -0.240660 17 8 0 -1.871319 -1.323535 1.039434 18 8 0 1.077117 1.223326 -0.367693 19 8 0 0.725097 2.260192 0.543729 20 1 0 1.538609 2.345759 1.049665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087082 0.000000 3 H 1.765097 1.087434 0.000000 4 H 1.769392 1.088856 1.774125 0.000000 5 C 2.137177 1.510740 2.152302 2.140660 0.000000 6 H 2.490856 2.153056 3.059085 2.472069 1.091008 7 C 2.849751 2.576882 2.822476 3.501536 1.533803 8 H 3.255452 2.848340 2.661870 3.810683 2.151344 9 C 4.206403 3.913383 4.261500 4.679789 2.541047 10 H 4.306076 4.179671 4.755217 4.850616 2.817607 11 H 4.663183 4.136900 4.457426 4.732808 2.669458 12 C 5.311114 5.114305 5.260149 5.997391 3.899088 13 H 5.589479 5.274739 5.202535 6.177706 4.174014 14 H 5.281876 5.300021 5.449104 6.264061 4.267425 15 H 6.240715 6.021127 6.239013 6.832001 4.695377 16 O 3.373637 2.436697 2.751808 2.638016 1.461091 17 O 3.847098 2.832596 2.621148 3.123023 2.298862 18 O 2.675712 2.957643 3.278924 3.959852 2.421939 19 O 2.482640 2.936133 2.893976 3.993696 3.070688 20 H 3.443603 3.847212 3.691114 4.919982 3.837580 6 7 8 9 10 6 H 0.000000 7 C 2.151143 0.000000 8 H 3.043270 1.091815 0.000000 9 C 2.686245 1.522378 2.163512 0.000000 10 H 2.530541 2.134058 3.045680 1.092732 0.000000 11 H 2.816619 2.130113 2.562009 1.089721 1.751090 12 C 4.165248 2.539460 2.715987 1.521907 2.160360 13 H 4.672833 2.810204 2.545806 2.165139 3.069317 14 H 4.506783 2.802149 3.018388 2.167413 2.523614 15 H 4.799602 3.482463 3.737006 2.163793 2.494480 16 O 1.997327 2.432068 2.671133 2.954351 3.420159 17 O 3.150906 2.844746 2.546344 3.522011 4.266471 18 O 2.741085 1.422349 2.054109 2.351412 2.517448 19 O 3.652947 2.327148 2.377998 3.581264 3.918934 20 H 4.428418 2.793219 2.663508 3.807914 4.214619 11 12 13 14 15 11 H 0.000000 12 C 2.154881 0.000000 13 H 2.503180 1.090750 0.000000 14 H 3.065656 1.089144 1.766121 0.000000 15 H 2.498825 1.088922 1.760816 1.760588 0.000000 16 O 2.506515 4.276045 4.351109 4.939525 4.918764 17 O 3.063381 4.532650 4.287287 5.218269 5.254168 18 O 3.284876 2.961281 3.424422 2.671609 3.912862 19 O 4.412900 3.984130 4.148916 3.589527 5.025738 20 H 4.707764 3.829786 3.908476 3.260881 4.859968 16 17 18 19 20 16 O 0.000000 17 O 1.300183 0.000000 18 O 3.685550 4.142437 0.000000 19 O 4.309440 4.453111 1.424676 0.000000 20 H 4.976676 5.009136 1.865942 0.961819 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 -1.441349 2.091861 -0.658716 2 6 0 -1.884084 1.176533 -0.274127 3 1 0 -1.994075 1.272113 0.803500 4 1 0 -2.866777 1.045637 -0.724446 5 6 0 -1.001254 0.000820 -0.621464 6 1 0 -0.910756 -0.106184 -1.703435 7 6 0 0.402959 0.020169 -0.004728 8 1 0 0.312080 -0.027694 1.082244 9 6 0 1.281006 -1.111782 -0.519855 10 1 0 1.475965 -0.938166 -1.580945 11 1 0 0.712438 -2.039036 -0.453370 12 6 0 2.590522 -1.245351 0.244035 13 1 0 2.405481 -1.460375 1.297249 14 1 0 3.176956 -0.329722 0.181170 15 1 0 3.193896 -2.056890 -0.159818 16 8 0 -1.657378 -1.249429 -0.245744 17 8 0 -1.871891 -1.336046 1.033693 18 8 0 1.071986 1.224701 -0.357690 19 8 0 0.716314 2.256352 0.558221 20 1 0 1.528999 2.341504 1.065556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8336959 1.3327289 0.8973175 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 507.0924935940 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 = 507.0804829673 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000204 0.001644 -0.010246 Ang= 1.19 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) = -497.861264936 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 -0.000132304 0.000028302 -0.000059043 2 6 -0.000088269 0.000149953 0.000028557 3 1 -0.000034516 0.000017213 0.000106644 4 1 -0.000192546 -0.000139467 -0.000099339 5 6 -0.000164209 -0.000189201 0.000052738 6 1 -0.000137749 -0.000151621 -0.000054964 7 6 -0.000227590 -0.000147845 0.000281559 8 1 -0.000057706 -0.000245378 0.000324513 9 6 0.000015544 0.000501020 -0.000019969 10 1 0.000051058 0.000014902 -0.000152895 11 1 -0.000333014 -0.000103978 0.000104498 12 6 -0.000105978 0.000164856 0.000027336 13 1 -0.000027055 -0.000054852 0.000201549 14 1 0.000108511 0.000180964 -0.000027581 15 1 0.000053415 -0.000168706 -0.000115081 16 8 0.000241974 -0.000292504 -0.001701540 17 8 -0.000061192 0.000187844 0.001298757 18 8 0.000741776 0.000152197 -0.000439876 19 8 -0.000433691 -0.000032431 -0.000171196 20 1 0.000783541 0.000128731 0.000415333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701540 RMS 0.000358278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275663 RMS 0.000328128 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= -3.35D-05 DEPred=-6.13D-05 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 7.2610D-01 2.4540D-01 Trust test= 5.48D-01 RLast= 8.18D-02 DXMaxT set to 4.32D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.00319 0.00338 0.00462 0.00512 Eigenvalues --- 0.00643 0.01505 0.03473 0.03776 0.04126 Eigenvalues --- 0.04739 0.04802 0.05067 0.05491 0.05539 Eigenvalues --- 0.05725 0.05847 0.07877 0.07975 0.08414 Eigenvalues --- 0.12238 0.15167 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16053 0.17570 0.17888 Eigenvalues --- 0.19523 0.21578 0.22052 0.25146 0.26213 Eigenvalues --- 0.27825 0.29217 0.30195 0.31382 0.33843 Eigenvalues --- 0.34012 0.34121 0.34147 0.34185 0.34190 Eigenvalues --- 0.34204 0.34243 0.34482 0.34900 0.35338 Eigenvalues --- 0.37175 0.43061 0.52705 0.59540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.89453735D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65518 0.34482 Iteration 1 RMS(Cart)= 0.01121661 RMS(Int)= 0.00003437 Iteration 2 RMS(Cart)= 0.00005365 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 -0.00001 -0.00053 0.00089 0.00036 2.05465 R2 2.05495 0.00011 -0.00051 0.00104 0.00054 2.05549 R3 2.05764 0.00023 -0.00035 0.00100 0.00065 2.05829 R4 2.85488 0.00030 -0.00085 0.00186 0.00100 2.85589 R5 2.06171 0.00006 -0.00042 0.00079 0.00037 2.06208 R6 2.89847 0.00070 -0.00044 0.00200 0.00157 2.90004 R7 2.76106 -0.00010 0.00069 -0.00101 -0.00032 2.76074 R8 2.06323 0.00034 -0.00060 0.00154 0.00094 2.06417 R9 2.87688 -0.00054 -0.00085 0.00021 -0.00064 2.87624 R10 2.68785 0.00077 0.00041 0.00059 0.00100 2.68885 R11 2.06496 0.00016 -0.00047 0.00106 0.00059 2.06556 R12 2.05927 0.00027 -0.00033 0.00105 0.00072 2.05999 R13 2.87599 0.00006 -0.00077 0.00134 0.00056 2.87655 R14 2.06122 0.00021 -0.00046 0.00113 0.00068 2.06189 R15 2.05818 0.00021 -0.00041 0.00105 0.00065 2.05883 R16 2.05776 0.00020 -0.00037 0.00099 0.00062 2.05838 R17 2.45699 0.00128 0.00024 0.00131 0.00155 2.45854 R18 2.69225 0.00014 0.00198 -0.00219 -0.00022 2.69203 R19 1.81757 0.00089 -0.00073 0.00229 0.00156 1.81913 A1 1.89418 -0.00003 0.00034 -0.00019 0.00015 1.89433 A2 1.89913 -0.00001 0.00004 -0.00017 -0.00013 1.89900 A3 1.91340 0.00017 0.00025 0.00029 0.00054 1.91395 A4 1.90617 0.00003 0.00021 -0.00045 -0.00024 1.90593 A5 1.93408 0.00004 -0.00050 0.00101 0.00051 1.93460 A6 1.91639 -0.00020 -0.00032 -0.00051 -0.00084 1.91555 A7 1.93137 -0.00021 -0.00057 0.00122 0.00065 1.93202 A8 2.01832 0.00074 0.00225 -0.00093 0.00132 2.01964 A9 1.92239 -0.00011 -0.00021 -0.00024 -0.00045 1.92194 A10 1.90082 -0.00009 -0.00061 0.00173 0.00112 1.90194 A11 1.78068 0.00003 -0.00068 -0.00087 -0.00155 1.77913 A12 1.89496 -0.00045 -0.00056 -0.00093 -0.00148 1.89348 A13 1.90028 0.00007 0.00081 -0.00027 0.00054 1.90082 A14 1.96340 -0.00068 -0.00121 -0.00081 -0.00202 1.96137 A15 1.91934 0.00107 0.00232 0.00036 0.00268 1.92202 A16 1.93080 0.00017 -0.00044 -0.00063 -0.00107 1.92974 A17 1.90004 -0.00003 -0.00021 0.00217 0.00196 1.90201 A18 1.84878 -0.00058 -0.00128 -0.00070 -0.00198 1.84680 A19 1.88950 0.00009 -0.00029 0.00092 0.00064 1.89014 A20 1.88716 -0.00018 0.00016 -0.00168 -0.00152 1.88565 A21 1.97326 -0.00006 -0.00019 0.00001 -0.00018 1.97308 A22 1.86244 0.00002 0.00029 -0.00002 0.00027 1.86271 A23 1.92605 -0.00002 -0.00001 0.00021 0.00020 1.92624 A24 1.92159 0.00016 0.00006 0.00053 0.00059 1.92218 A25 1.93477 0.00003 -0.00017 0.00045 0.00027 1.93504 A26 1.93964 0.00000 -0.00014 0.00028 0.00015 1.93979 A27 1.93481 -0.00011 -0.00022 -0.00028 -0.00050 1.93431 A28 1.88894 0.00001 0.00008 0.00005 0.00013 1.88907 A29 1.88094 0.00003 0.00021 -0.00028 -0.00007 1.88087 A30 1.88261 0.00005 0.00026 -0.00024 0.00002 1.88262 A31 1.96508 -0.00075 -0.00001 -0.00231 -0.00232 1.96275 A32 1.91375 0.00042 0.00034 -0.00038 -0.00004 1.91372 A33 1.76428 -0.00001 -0.00049 -0.00020 -0.00069 1.76359 D1 -1.07332 -0.00006 0.00091 0.00083 0.00174 -1.07158 D2 1.09810 0.00022 0.00138 0.00348 0.00486 1.10295 D3 -3.02904 0.00008 0.00216 0.00133 0.00350 -3.02554 D4 3.11947 -0.00016 0.00064 0.00024 0.00088 3.12035 D5 -0.99230 0.00011 0.00110 0.00289 0.00400 -0.98831 D6 1.16375 -0.00003 0.00189 0.00075 0.00264 1.16639 D7 1.01221 -0.00010 0.00092 0.00049 0.00140 1.01361 D8 -3.09957 0.00018 0.00138 0.00314 0.00452 -3.09505 D9 -0.94351 0.00004 0.00216 0.00100 0.00316 -0.94035 D10 1.10460 0.00016 -0.00224 -0.00915 -0.01139 1.09321 D11 -3.03192 -0.00003 -0.00304 -0.01070 -0.01374 -3.04565 D12 -0.97580 -0.00048 -0.00388 -0.01184 -0.01572 -0.99152 D13 -2.99140 0.00036 -0.00180 -0.00677 -0.00857 -2.99997 D14 -0.84473 0.00018 -0.00260 -0.00832 -0.01092 -0.85565 D15 1.21139 -0.00028 -0.00344 -0.00946 -0.01290 1.19848 D16 -1.06577 0.00013 -0.00316 -0.00740 -0.01056 -1.07633 D17 1.08090 -0.00006 -0.00396 -0.00895 -0.01290 1.06800 D18 3.13702 -0.00051 -0.00480 -0.01009 -0.01489 3.12213 D19 -1.08710 -0.00029 -0.00154 0.00010 -0.00144 -1.08854 D20 -3.13856 -0.00001 -0.00044 -0.00075 -0.00119 -3.13975 D21 1.13915 0.00025 0.00078 -0.00192 -0.00114 1.13801 D22 1.16669 0.00026 0.00088 -0.00203 -0.00116 1.16553 D23 -0.84484 0.00028 0.00060 -0.00161 -0.00101 -0.84585 D24 -2.97700 0.00025 0.00053 -0.00110 -0.00057 -2.97757 D25 -2.98703 -0.00001 0.00076 -0.00340 -0.00265 -2.98968 D26 1.28463 0.00002 0.00048 -0.00298 -0.00250 1.28213 D27 -0.84753 -0.00001 0.00041 -0.00247 -0.00206 -0.84959 D28 -0.93069 -0.00029 -0.00045 -0.00156 -0.00201 -0.93270 D29 -2.94222 -0.00026 -0.00073 -0.00114 -0.00186 -2.94408 D30 1.20881 -0.00030 -0.00080 -0.00063 -0.00142 1.20738 D31 1.48509 0.00077 0.00739 0.00702 0.01441 1.49950 D32 -0.59545 0.00007 0.00514 0.00581 0.01095 -0.58450 D33 -2.67221 0.00020 0.00646 0.00582 0.01228 -2.65993 D34 1.06388 -0.00005 0.00032 -0.00111 -0.00079 1.06310 D35 -1.03759 -0.00008 0.00043 -0.00166 -0.00123 -1.03882 D36 -3.13110 -0.00007 0.00033 -0.00135 -0.00102 -3.13212 D37 -3.10030 0.00000 -0.00019 0.00024 0.00005 -3.10025 D38 1.08141 -0.00003 -0.00008 -0.00031 -0.00039 1.08102 D39 -1.01210 -0.00002 -0.00018 0.00000 -0.00018 -1.01228 D40 -1.04890 0.00010 0.00020 0.00066 0.00086 -1.04804 D41 3.13282 0.00007 0.00030 0.00011 0.00041 3.13323 D42 1.03931 0.00008 0.00021 0.00042 0.00063 1.03993 D43 1.87504 0.00014 0.02277 -0.02130 0.00147 1.87651 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.052688 0.001800 NO RMS Displacement 0.011225 0.001200 NO Predicted change in Energy=-2.294832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.450080 2.096899 -0.661972 2 6 0 -1.887260 1.178992 -0.276632 3 1 0 -1.995711 1.273642 0.801518 4 1 0 -2.870548 1.043190 -0.725027 5 6 0 -0.999843 0.006954 -0.627000 6 1 0 -0.910041 -0.098773 -1.709350 7 6 0 0.404890 0.027290 -0.009415 8 1 0 0.313954 -0.013009 1.078359 9 6 0 1.277016 -1.112774 -0.515637 10 1 0 1.471496 -0.950023 -1.578859 11 1 0 0.703002 -2.036372 -0.439499 12 6 0 2.586961 -1.245542 0.248252 13 1 0 2.402266 -1.449891 1.304020 14 1 0 3.178229 -0.333321 0.175911 15 1 0 3.185669 -2.064223 -0.148959 16 8 0 -1.651784 -1.246112 -0.254058 17 8 0 -1.863254 -1.334352 1.026609 18 8 0 1.082244 1.224593 -0.373068 19 8 0 0.746321 2.262221 0.543370 20 1 0 1.566491 2.341361 1.041104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087274 0.000000 3 H 1.765579 1.087718 0.000000 4 H 1.769747 1.089199 1.774483 0.000000 5 C 2.138178 1.511271 2.153350 2.140779 0.000000 6 H 2.491911 2.154140 3.060501 2.473168 1.091204 7 C 2.854825 2.579103 2.823808 3.503234 1.534633 8 H 3.254578 2.846438 2.658319 3.809043 2.152837 9 C 4.214317 3.914327 4.259181 4.679135 2.539739 10 H 4.319725 4.184464 4.757353 4.853378 2.815911 11 H 4.665745 4.132135 4.447400 4.726043 2.666461 12 C 5.319598 5.115909 5.258638 5.997497 3.898714 13 H 5.593336 5.273473 5.197340 6.175358 4.174395 14 H 5.294267 5.305758 5.453749 6.268507 4.268107 15 H 6.250463 6.022404 6.236301 6.831225 4.694337 16 O 3.373840 2.436614 2.753487 2.635925 1.460920 17 O 3.846492 2.831239 2.621039 3.120188 2.297608 18 O 2.693891 2.971419 3.294824 3.972574 2.425327 19 O 2.510848 2.963366 2.926204 4.022015 3.083031 20 H 3.472741 3.875039 3.726487 4.948917 3.849428 6 7 8 9 10 6 H 0.000000 7 C 2.152839 0.000000 8 H 3.045791 1.092312 0.000000 9 C 2.690049 1.522041 2.162821 0.000000 10 H 2.532464 2.134465 3.046097 1.093046 0.000000 11 H 2.822892 2.128976 2.559150 1.090102 1.751821 12 C 4.168490 2.539277 2.715654 1.522206 2.161002 13 H 4.677317 2.810104 2.544917 2.165869 3.070373 14 H 4.508123 2.802819 3.020114 2.168040 2.524376 15 H 4.803400 3.482331 3.736380 2.163947 2.494883 16 O 1.996108 2.431318 2.675818 2.943479 3.405531 17 O 3.149721 2.841108 2.547324 3.505555 4.249321 18 O 2.739734 1.422879 2.056348 2.349797 2.516824 19 O 3.659587 2.327459 2.376936 3.576832 3.917684 20 H 4.433110 2.794250 2.667076 3.799775 4.207902 11 12 13 14 15 11 H 0.000000 12 C 2.155856 0.000000 13 H 2.504260 1.091108 0.000000 14 H 3.066898 1.089485 1.766770 0.000000 15 H 2.499765 1.089250 1.761326 1.761140 0.000000 16 O 2.490765 4.268404 4.347925 4.934277 4.907270 17 O 3.037758 4.518643 4.276093 5.209828 5.235102 18 O 3.283615 2.958341 3.421688 2.668638 3.910362 19 O 4.409740 3.972336 4.135277 3.575758 5.014764 20 H 4.701313 3.812591 3.891174 3.240399 4.842226 16 17 18 19 20 16 O 0.000000 17 O 1.301005 0.000000 18 O 3.686930 4.145269 0.000000 19 O 4.323795 4.469758 1.424561 0.000000 20 H 4.990461 5.027348 1.865891 0.962643 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 -1.439115 2.109414 -0.644006 2 6 0 -1.883181 1.193652 -0.261446 3 1 0 -1.988170 1.284663 0.817361 4 1 0 -2.868692 1.068153 -0.707956 5 6 0 -1.006683 0.015570 -0.618955 6 1 0 -0.920447 -0.086340 -1.701961 7 6 0 0.399685 0.021293 -0.004793 8 1 0 0.311079 -0.022830 1.083025 9 6 0 1.260783 -1.124027 -0.517982 10 1 0 1.454036 -0.958446 -1.580990 11 1 0 0.679079 -2.043002 -0.444302 12 6 0 2.571417 -1.271211 0.242075 13 1 0 2.387574 -1.478440 1.297430 14 1 0 3.170286 -0.363776 0.172102 15 1 0 3.162124 -2.093288 -0.160070 16 8 0 -1.668399 -1.233448 -0.249668 17 8 0 -1.877470 -1.325296 1.031139 18 8 0 1.086358 1.214294 -0.365089 19 8 0 0.761574 2.250867 0.556544 20 1 0 1.583611 2.320892 1.052561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8350529 1.3316782 0.8964941 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 506.9457960881 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 = 506.9337762319 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000488 -0.001377 0.005470 Ang= -0.65 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) = -497.861281953 A.U. after 14 cycles NFock= 14 Conv=0.81D-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 0.000058870 -0.000011445 0.000001089 2 6 0.000103728 0.000061558 0.000001383 3 1 0.000037137 -0.000059000 -0.000041933 4 1 0.000000970 -0.000011413 0.000005440 5 6 -0.000039019 -0.000023186 0.000026345 6 1 0.000040099 0.000086157 0.000074036 7 6 0.000089401 -0.000272594 -0.000029909 8 1 -0.000020588 0.000042757 -0.000092573 9 6 -0.000007664 -0.000061479 -0.000017266 10 1 0.000023988 -0.000003546 0.000065623 11 1 0.000070579 -0.000004664 0.000014139 12 6 -0.000072589 0.000078758 -0.000008928 13 1 -0.000011489 -0.000005363 -0.000025836 14 1 -0.000018389 -0.000003713 -0.000019099 15 1 -0.000030693 0.000002862 -0.000014554 16 8 0.000015358 0.000016224 -0.000650419 17 8 -0.000124726 -0.000052491 0.000679049 18 8 -0.000052555 -0.000056433 -0.000123355 19 8 -0.000075243 0.000166565 0.000116522 20 1 0.000012826 0.000110443 0.000040245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679049 RMS 0.000138431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691561 RMS 0.000113364 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= -1.70D-05 DEPred=-2.29D-05 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 7.2610D-01 1.3725D-01 Trust test= 7.42D-01 RLast= 4.57D-02 DXMaxT set to 4.32D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00251 0.00315 0.00338 0.00502 0.00562 Eigenvalues --- 0.00643 0.01522 0.03479 0.03851 0.04172 Eigenvalues --- 0.04765 0.04807 0.05102 0.05484 0.05540 Eigenvalues --- 0.05722 0.05858 0.07941 0.08000 0.08475 Eigenvalues --- 0.12185 0.15183 0.15992 0.16000 0.16000 Eigenvalues --- 0.16008 0.16035 0.16161 0.17548 0.17973 Eigenvalues --- 0.19541 0.21525 0.22082 0.25854 0.27032 Eigenvalues --- 0.29022 0.29749 0.30867 0.32716 0.33851 Eigenvalues --- 0.33957 0.34073 0.34125 0.34163 0.34192 Eigenvalues --- 0.34213 0.34410 0.34696 0.35131 0.35413 Eigenvalues --- 0.37688 0.43303 0.50969 0.57995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.16784289D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76474 0.16661 0.06865 Iteration 1 RMS(Cart)= 0.00333125 RMS(Int)= 0.00002078 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05465 0.00001 -0.00019 0.00025 0.00006 2.05471 R2 2.05549 -0.00005 -0.00023 0.00017 -0.00005 2.05544 R3 2.05829 0.00000 -0.00022 0.00030 0.00008 2.05837 R4 2.85589 -0.00014 -0.00041 0.00014 -0.00027 2.85562 R5 2.06208 -0.00008 -0.00017 0.00003 -0.00014 2.06194 R6 2.90004 -0.00012 -0.00046 0.00031 -0.00014 2.89989 R7 2.76074 0.00009 0.00021 0.00002 0.00023 2.76097 R8 2.06417 -0.00009 -0.00034 0.00025 -0.00009 2.06408 R9 2.87624 -0.00002 -0.00002 -0.00024 -0.00026 2.87598 R10 2.68885 0.00012 -0.00015 0.00059 0.00044 2.68929 R11 2.06556 -0.00006 -0.00023 0.00017 -0.00007 2.06549 R12 2.05999 -0.00003 -0.00024 0.00027 0.00003 2.06003 R13 2.87655 -0.00016 -0.00029 -0.00009 -0.00037 2.87618 R14 2.06189 -0.00002 -0.00025 0.00028 0.00003 2.06193 R15 2.05883 -0.00001 -0.00023 0.00028 0.00005 2.05888 R16 2.05838 -0.00001 -0.00022 0.00027 0.00005 2.05844 R17 2.45854 0.00069 -0.00032 0.00151 0.00119 2.45974 R18 2.69203 0.00032 0.00044 0.00045 0.00090 2.69293 R19 1.81913 0.00004 -0.00051 0.00078 0.00027 1.81940 A1 1.89433 0.00005 0.00003 0.00014 0.00018 1.89451 A2 1.89900 0.00004 0.00004 0.00028 0.00032 1.89933 A3 1.91395 -0.00006 -0.00008 -0.00009 -0.00017 1.91378 A4 1.90593 0.00003 0.00010 0.00003 0.00013 1.90605 A5 1.93460 -0.00009 -0.00022 -0.00020 -0.00042 1.93417 A6 1.91555 0.00002 0.00013 -0.00015 -0.00002 1.91554 A7 1.93202 0.00007 -0.00027 0.00008 -0.00018 1.93184 A8 2.01964 -0.00029 0.00014 -0.00101 -0.00087 2.01877 A9 1.92194 0.00004 0.00006 0.00018 0.00025 1.92218 A10 1.90194 0.00004 -0.00038 0.00025 -0.00013 1.90180 A11 1.77913 -0.00003 0.00023 0.00017 0.00040 1.77953 A12 1.89348 0.00021 0.00024 0.00047 0.00071 1.89419 A13 1.90082 -0.00003 0.00003 -0.00011 -0.00008 1.90074 A14 1.96137 0.00021 0.00024 0.00026 0.00050 1.96187 A15 1.92202 -0.00027 -0.00017 -0.00066 -0.00083 1.92119 A16 1.92974 -0.00005 0.00016 0.00019 0.00036 1.93009 A17 1.90201 0.00003 -0.00050 0.00044 -0.00006 1.90194 A18 1.84680 0.00011 0.00021 -0.00012 0.00009 1.84689 A19 1.89014 0.00004 -0.00021 0.00036 0.00015 1.89029 A20 1.88565 0.00007 0.00039 -0.00012 0.00026 1.88591 A21 1.97308 -0.00010 0.00000 -0.00046 -0.00046 1.97263 A22 1.86271 -0.00001 -0.00001 0.00029 0.00028 1.86299 A23 1.92624 0.00000 -0.00005 -0.00020 -0.00025 1.92599 A24 1.92218 0.00000 -0.00013 0.00019 0.00006 1.92224 A25 1.93504 -0.00001 -0.00010 0.00010 0.00000 1.93505 A26 1.93979 -0.00002 -0.00006 0.00002 -0.00004 1.93975 A27 1.93431 -0.00004 0.00007 -0.00043 -0.00036 1.93395 A28 1.88907 0.00002 -0.00001 0.00023 0.00021 1.88928 A29 1.88087 0.00002 0.00006 0.00001 0.00007 1.88094 A30 1.88262 0.00003 0.00005 0.00008 0.00013 1.88276 A31 1.96275 0.00002 0.00054 -0.00099 -0.00045 1.96230 A32 1.91372 0.00012 0.00008 0.00011 0.00019 1.91391 A33 1.76359 0.00018 0.00006 0.00035 0.00042 1.76401 D1 -1.07158 0.00003 -0.00023 0.00017 -0.00005 -1.07163 D2 1.10295 -0.00009 -0.00087 -0.00021 -0.00108 1.10188 D3 -3.02554 0.00000 -0.00039 -0.00018 -0.00057 -3.02611 D4 3.12035 0.00005 -0.00008 0.00018 0.00010 3.12045 D5 -0.98831 -0.00007 -0.00072 -0.00020 -0.00092 -0.98923 D6 1.16639 0.00002 -0.00024 -0.00017 -0.00042 1.16597 D7 1.01361 0.00005 -0.00015 0.00037 0.00022 1.01384 D8 -3.09505 -0.00007 -0.00079 -0.00001 -0.00080 -3.09584 D9 -0.94035 0.00002 -0.00031 0.00002 -0.00029 -0.94065 D10 1.09321 -0.00002 0.00223 0.00017 0.00240 1.09561 D11 -3.04565 0.00004 0.00263 0.00051 0.00314 -3.04251 D12 -0.99152 0.00013 0.00293 0.00010 0.00303 -0.98849 D13 -2.99997 -0.00012 0.00166 -0.00027 0.00138 -2.99859 D14 -0.85565 -0.00006 0.00205 0.00007 0.00212 -0.85353 D15 1.19848 0.00003 0.00235 -0.00034 0.00201 1.20049 D16 -1.07633 -0.00002 0.00185 0.00028 0.00213 -1.07420 D17 1.06800 0.00003 0.00225 0.00062 0.00287 1.07087 D18 3.12213 0.00012 0.00255 0.00021 0.00276 3.12489 D19 -1.08854 0.00010 0.00003 0.00076 0.00079 -1.08775 D20 -3.13975 0.00002 0.00019 0.00049 0.00068 -3.13907 D21 1.13801 -0.00010 0.00042 -0.00006 0.00037 1.13837 D22 1.16553 -0.00005 0.00045 -0.00274 -0.00229 1.16324 D23 -0.84585 -0.00010 0.00036 -0.00320 -0.00284 -0.84869 D24 -2.97757 -0.00009 0.00024 -0.00304 -0.00281 -2.98037 D25 -2.98968 0.00002 0.00077 -0.00256 -0.00179 -2.99147 D26 1.28213 -0.00003 0.00068 -0.00302 -0.00233 1.27979 D27 -0.84959 -0.00002 0.00057 -0.00287 -0.00230 -0.85189 D28 -0.93270 0.00010 0.00038 -0.00201 -0.00162 -0.93432 D29 -2.94408 0.00004 0.00029 -0.00246 -0.00217 -2.94625 D30 1.20738 0.00006 0.00018 -0.00231 -0.00214 1.20525 D31 1.49950 -0.00018 -0.00192 -0.00005 -0.00197 1.49753 D32 -0.58450 0.00000 -0.00155 0.00021 -0.00134 -0.58584 D33 -2.65993 -0.00002 -0.00160 -0.00018 -0.00178 -2.66170 D34 1.06310 0.00002 0.00025 -0.00007 0.00018 1.06327 D35 -1.03882 0.00001 0.00037 -0.00044 -0.00007 -1.03889 D36 -3.13212 0.00001 0.00031 -0.00027 0.00003 -3.13209 D37 -3.10025 0.00000 -0.00005 -0.00007 -0.00012 -3.10037 D38 1.08102 -0.00001 0.00008 -0.00045 -0.00037 1.08065 D39 -1.01228 -0.00001 0.00001 -0.00027 -0.00027 -1.01254 D40 -1.04804 0.00000 -0.00016 0.00027 0.00011 -1.04793 D41 3.13323 -0.00002 -0.00004 -0.00010 -0.00014 3.13309 D42 1.03993 -0.00001 -0.00011 0.00007 -0.00004 1.03990 D43 1.87651 0.00009 0.00419 0.01189 0.01608 1.89259 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.017127 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-2.791158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.445241 2.096488 -0.661771 2 6 0 -1.885111 1.179561 -0.277076 3 1 0 -1.994212 1.273937 0.801005 4 1 0 -2.868299 1.045937 -0.726443 5 6 0 -1.000031 0.005699 -0.626639 6 1 0 -0.909369 -0.099854 -1.708860 7 6 0 0.404181 0.024599 -0.008016 8 1 0 0.312342 -0.017296 1.079573 9 6 0 1.277097 -1.114073 -0.515595 10 1 0 1.470749 -0.950518 -1.578809 11 1 0 0.704540 -2.038580 -0.439285 12 6 0 2.587682 -1.244963 0.247127 13 1 0 2.404146 -1.449990 1.302983 14 1 0 3.177500 -0.331802 0.174417 15 1 0 3.187085 -2.062715 -0.151024 16 8 0 -1.654692 -1.246218 -0.254128 17 8 0 -1.867956 -1.333152 1.026974 18 8 0 1.081098 1.223120 -0.369369 19 8 0 0.742265 2.260146 0.547420 20 1 0 1.566245 2.350424 1.037182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087305 0.000000 3 H 1.765693 1.087690 0.000000 4 H 1.770010 1.089241 1.774574 0.000000 5 C 2.137953 1.511129 2.152903 2.140673 0.000000 6 H 2.491480 2.153829 3.060001 2.472931 1.091130 7 C 2.853153 2.578214 2.822702 3.502627 1.534556 8 H 3.254145 2.846359 2.658020 3.809020 2.152675 9 C 4.211911 3.913720 4.258813 4.679147 2.539987 10 H 4.316040 4.182528 4.755803 4.851773 2.815268 11 H 4.665817 4.133889 4.449084 4.728836 2.668285 12 C 5.315624 5.114585 5.257888 5.996983 3.898629 13 H 5.590666 5.273409 5.197818 6.176318 4.175032 14 H 5.288245 5.302650 5.451386 6.265893 4.267009 15 H 6.246461 6.021247 6.235819 6.830996 4.694304 16 O 3.373978 2.436806 2.753137 2.636267 1.461041 17 O 3.846163 2.831000 2.619907 3.120132 2.297879 18 O 2.688988 2.967964 3.290879 3.969463 2.424747 19 O 2.504817 2.958135 2.919798 4.016616 3.081646 20 H 3.466983 3.874281 3.727124 4.947448 3.853804 6 7 8 9 10 6 H 0.000000 7 C 2.152620 0.000000 8 H 3.045447 1.092263 0.000000 9 C 2.689453 1.521904 2.162922 0.000000 10 H 2.530910 2.134434 3.046277 1.093011 0.000000 11 H 2.824037 2.129065 2.558581 1.090119 1.751990 12 C 4.167317 2.538615 2.716120 1.522009 2.160620 13 H 4.676906 2.809447 2.545225 2.165712 3.070086 14 H 4.505889 2.802071 3.021151 2.167855 2.523808 15 H 4.802147 3.481650 3.736610 2.163536 2.494266 16 O 1.996472 2.431976 2.675486 2.946390 3.407433 17 O 3.150349 2.842059 2.547143 3.509826 4.252465 18 O 2.739791 1.423111 2.056465 2.349950 2.517791 19 O 3.659002 2.328193 2.377975 3.577904 3.919170 20 H 4.435456 2.802194 2.679584 3.807553 4.212926 11 12 13 14 15 11 H 0.000000 12 C 2.155740 0.000000 13 H 2.504116 1.091125 0.000000 14 H 3.066799 1.089512 1.766942 0.000000 15 H 2.499341 1.089278 1.761409 1.761268 0.000000 16 O 2.495616 4.271884 4.352043 4.936587 4.911222 17 O 3.043893 4.524229 4.282603 5.214037 5.241506 18 O 3.284109 2.956569 3.419464 2.666156 3.908909 19 O 4.410675 3.972598 4.134953 3.575989 5.015187 20 H 4.710186 3.820253 3.900753 3.245743 4.849202 16 17 18 19 20 16 O 0.000000 17 O 1.301637 0.000000 18 O 3.687202 4.145023 0.000000 19 O 4.322323 4.467104 1.425037 0.000000 20 H 4.997774 5.036127 1.866700 0.962787 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 -1.433995 2.108029 -0.647522 2 6 0 -1.880412 1.193563 -0.264514 3 1 0 -1.986278 1.285625 0.814089 4 1 0 -2.865677 1.069250 -0.712001 5 6 0 -1.005691 0.013603 -0.619577 6 1 0 -0.918363 -0.089473 -1.702311 7 6 0 0.400039 0.019281 -0.004147 8 1 0 0.310349 -0.025092 1.083523 9 6 0 1.262522 -1.124923 -0.517093 10 1 0 1.455064 -0.959793 -1.580264 11 1 0 0.682655 -2.044979 -0.442184 12 6 0 2.573741 -1.268699 0.242211 13 1 0 2.390961 -1.475359 1.297880 14 1 0 3.170784 -0.360139 0.170829 15 1 0 3.165575 -2.090101 -0.159730 16 8 0 -1.669638 -1.234062 -0.249244 17 8 0 -1.880672 -1.323060 1.032085 18 8 0 1.085834 1.213339 -0.363530 19 8 0 0.757526 2.250356 0.557089 20 1 0 1.583329 2.332497 1.045211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8357854 1.3309938 0.8964407 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 506.9256459706 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 = 506.9136315429 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: "23-hp-rs-avtz-16ooh-p19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000364 0.000269 -0.000146 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) = -497.861284527 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0058 = 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 -0.000004402 -0.000037409 0.000012110 2 6 -0.000014206 0.000050721 -0.000015109 3 1 0.000009503 -0.000016557 -0.000033912 4 1 0.000021554 0.000008355 0.000020597 5 6 -0.000046902 -0.000062957 0.000020789 6 1 0.000014348 0.000021067 0.000024888 7 6 0.000026267 -0.000038923 0.000035540 8 1 0.000008774 0.000042697 -0.000062815 9 6 -0.000004502 0.000027113 -0.000010449 10 1 -0.000002315 -0.000015461 0.000033707 11 1 0.000019249 0.000022406 0.000005438 12 6 0.000035312 -0.000011739 0.000011427 13 1 0.000009213 0.000011246 -0.000036236 14 1 -0.000032606 -0.000040046 0.000001536 15 1 -0.000009668 0.000015163 0.000015978 16 8 0.000063301 0.000092271 -0.000107008 17 8 -0.000030944 -0.000045950 0.000107113 18 8 0.000006334 -0.000005764 -0.000032559 19 8 0.000033718 0.000054720 0.000103359 20 1 -0.000102029 -0.000070954 -0.000094392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107113 RMS 0.000043296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140802 RMS 0.000034266 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= -2.57D-06 DEPred=-2.79D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 7.2610D-01 5.8621D-02 Trust test= 9.22D-01 RLast= 1.95D-02 DXMaxT set to 4.32D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.00317 0.00338 0.00502 0.00634 Eigenvalues --- 0.00663 0.01515 0.03480 0.03801 0.04166 Eigenvalues --- 0.04790 0.04834 0.05114 0.05491 0.05542 Eigenvalues --- 0.05725 0.05850 0.07924 0.08004 0.08445 Eigenvalues --- 0.12169 0.15638 0.15988 0.16000 0.16007 Eigenvalues --- 0.16008 0.16051 0.16344 0.17653 0.17966 Eigenvalues --- 0.19500 0.21740 0.22085 0.26099 0.26734 Eigenvalues --- 0.28894 0.29676 0.31370 0.31901 0.33854 Eigenvalues --- 0.33985 0.34070 0.34128 0.34174 0.34212 Eigenvalues --- 0.34265 0.34423 0.34612 0.34896 0.35627 Eigenvalues --- 0.37481 0.43852 0.51892 0.54251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.14233245D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86211 0.09742 0.04126 -0.00079 Iteration 1 RMS(Cart)= 0.00147989 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000126 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 2.05471 -0.00004 -0.00002 -0.00007 -0.00009 2.05462 R2 2.05544 -0.00004 -0.00001 -0.00008 -0.00010 2.05534 R3 2.05837 -0.00003 -0.00004 -0.00002 -0.00005 2.05831 R4 2.85562 -0.00001 0.00000 -0.00002 -0.00002 2.85560 R5 2.06194 -0.00003 0.00001 -0.00008 -0.00008 2.06186 R6 2.89989 -0.00002 -0.00004 0.00002 -0.00002 2.89987 R7 2.76097 -0.00006 -0.00002 -0.00008 -0.00010 2.76087 R8 2.06408 -0.00006 -0.00002 -0.00014 -0.00017 2.06391 R9 2.87598 0.00000 0.00006 -0.00011 -0.00005 2.87594 R10 2.68929 -0.00004 -0.00010 0.00011 0.00001 2.68930 R11 2.06549 -0.00004 -0.00001 -0.00008 -0.00009 2.06540 R12 2.06003 -0.00003 -0.00003 -0.00002 -0.00006 2.05997 R13 2.87618 0.00000 0.00003 -0.00007 -0.00004 2.87614 R14 2.06193 -0.00004 -0.00003 -0.00005 -0.00009 2.06184 R15 2.05888 -0.00005 -0.00003 -0.00009 -0.00012 2.05876 R16 2.05844 -0.00002 -0.00003 -0.00001 -0.00004 2.05840 R17 2.45974 0.00011 -0.00023 0.00056 0.00033 2.46006 R18 2.69293 0.00001 -0.00012 0.00026 0.00014 2.69307 R19 1.81940 -0.00014 -0.00010 -0.00008 -0.00018 1.81923 A1 1.89451 0.00001 -0.00003 0.00008 0.00005 1.89456 A2 1.89933 0.00000 -0.00004 0.00013 0.00009 1.89941 A3 1.91378 -0.00002 0.00000 -0.00008 -0.00008 1.91370 A4 1.90605 0.00000 -0.00001 0.00002 0.00001 1.90606 A5 1.93417 -0.00002 0.00004 -0.00023 -0.00019 1.93398 A6 1.91554 0.00002 0.00004 0.00009 0.00013 1.91566 A7 1.93184 0.00001 0.00000 -0.00016 -0.00016 1.93168 A8 2.01877 -0.00004 0.00006 -0.00019 -0.00013 2.01864 A9 1.92218 0.00002 -0.00002 0.00028 0.00026 1.92245 A10 1.90180 0.00000 -0.00003 -0.00022 -0.00024 1.90156 A11 1.77953 -0.00001 0.00001 0.00004 0.00004 1.77957 A12 1.89419 0.00002 -0.00004 0.00029 0.00025 1.89444 A13 1.90074 0.00000 -0.00001 -0.00003 -0.00005 1.90069 A14 1.96187 0.00003 0.00002 0.00019 0.00020 1.96208 A15 1.92119 -0.00006 0.00000 -0.00026 -0.00026 1.92093 A16 1.93009 -0.00001 -0.00001 0.00009 0.00009 1.93018 A17 1.90194 -0.00001 -0.00007 -0.00018 -0.00025 1.90169 A18 1.84689 0.00005 0.00007 0.00018 0.00025 1.84715 A19 1.89029 0.00000 -0.00005 0.00020 0.00016 1.89045 A20 1.88591 -0.00001 0.00002 -0.00013 -0.00011 1.88580 A21 1.97263 0.00004 0.00007 0.00004 0.00011 1.97274 A22 1.86299 0.00001 -0.00005 0.00005 0.00000 1.86299 A23 1.92599 -0.00001 0.00003 -0.00003 -0.00001 1.92598 A24 1.92224 -0.00002 -0.00003 -0.00013 -0.00016 1.92208 A25 1.93505 0.00000 -0.00001 0.00001 0.00000 1.93505 A26 1.93975 -0.00001 0.00000 -0.00006 -0.00006 1.93969 A27 1.93395 0.00001 0.00007 -0.00004 0.00003 1.93398 A28 1.88928 0.00000 -0.00003 0.00004 0.00001 1.88929 A29 1.88094 -0.00001 -0.00001 -0.00001 -0.00002 1.88093 A30 1.88276 0.00000 -0.00002 0.00006 0.00004 1.88280 A31 1.96230 0.00010 0.00016 0.00017 0.00032 1.96263 A32 1.91391 -0.00012 -0.00003 -0.00023 -0.00026 1.91365 A33 1.76401 -0.00011 -0.00003 -0.00043 -0.00046 1.76354 D1 -1.07163 0.00000 -0.00006 0.00022 0.00016 -1.07147 D2 1.10188 -0.00002 -0.00005 -0.00036 -0.00041 1.10147 D3 -3.02611 0.00000 -0.00007 0.00011 0.00005 -3.02607 D4 3.12045 0.00001 -0.00005 0.00031 0.00026 3.12072 D5 -0.98923 -0.00001 -0.00004 -0.00027 -0.00030 -0.98953 D6 1.16597 0.00000 -0.00005 0.00020 0.00015 1.16612 D7 1.01384 0.00001 -0.00009 0.00038 0.00029 1.01413 D8 -3.09584 -0.00001 -0.00008 -0.00020 -0.00027 -3.09611 D9 -0.94065 0.00000 -0.00009 0.00027 0.00018 -0.94047 D10 1.09561 -0.00001 0.00013 -0.00229 -0.00216 1.09345 D11 -3.04251 0.00000 0.00013 -0.00207 -0.00194 -3.04445 D12 -0.98849 0.00003 0.00023 -0.00189 -0.00166 -0.99016 D13 -2.99859 -0.00003 0.00016 -0.00283 -0.00267 -3.00126 D14 -0.85353 -0.00002 0.00016 -0.00261 -0.00245 -0.85598 D15 1.20049 0.00002 0.00025 -0.00243 -0.00218 1.19831 D16 -1.07420 -0.00003 0.00014 -0.00275 -0.00261 -1.07681 D17 1.07087 -0.00002 0.00014 -0.00253 -0.00240 1.06847 D18 3.12489 0.00001 0.00023 -0.00235 -0.00212 3.12276 D19 -1.08775 0.00001 -0.00005 -0.00037 -0.00041 -1.08816 D20 -3.13907 -0.00001 -0.00005 -0.00032 -0.00037 -3.13943 D21 1.13837 -0.00001 -0.00001 -0.00021 -0.00021 1.13816 D22 1.16324 -0.00002 0.00036 -0.00055 -0.00019 1.16305 D23 -0.84869 -0.00002 0.00043 -0.00065 -0.00022 -0.84891 D24 -2.98037 -0.00001 0.00041 -0.00042 -0.00001 -2.98039 D25 -2.99147 0.00000 0.00035 -0.00039 -0.00004 -2.99151 D26 1.27979 0.00000 0.00042 -0.00049 -0.00007 1.27972 D27 -0.85189 0.00001 0.00040 -0.00027 0.00013 -0.85176 D28 -0.93432 0.00001 0.00031 -0.00046 -0.00015 -0.93448 D29 -2.94625 0.00001 0.00038 -0.00056 -0.00018 -2.94643 D30 1.20525 0.00002 0.00035 -0.00033 0.00002 1.20527 D31 1.49753 -0.00003 -0.00033 0.00024 -0.00009 1.49744 D32 -0.58584 0.00001 -0.00027 0.00055 0.00028 -0.58556 D33 -2.66170 0.00000 -0.00027 0.00043 0.00017 -2.66154 D34 1.06327 -0.00001 0.00001 -0.00059 -0.00058 1.06269 D35 -1.03889 -0.00001 0.00006 -0.00061 -0.00055 -1.03944 D36 -3.13209 -0.00001 0.00004 -0.00062 -0.00058 -3.13267 D37 -3.10037 0.00001 0.00002 -0.00032 -0.00031 -3.10068 D38 1.08065 0.00001 0.00007 -0.00034 -0.00028 1.08037 D39 -1.01254 0.00001 0.00004 -0.00035 -0.00031 -1.01285 D40 -1.04793 -0.00001 -0.00005 -0.00035 -0.00040 -1.04834 D41 3.13309 0.00000 0.00000 -0.00038 -0.00037 3.13272 D42 1.03990 0.00000 -0.00002 -0.00039 -0.00041 1.03949 D43 1.89259 -0.00003 -0.00233 -0.00095 -0.00328 1.88931 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004768 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-3.106743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.445431 2.096938 -0.659609 2 6 0 -1.885230 1.179566 -0.276028 3 1 0 -1.994217 1.272532 0.802136 4 1 0 -2.868421 1.046380 -0.725450 5 6 0 -0.999944 0.006269 -0.626921 6 1 0 -0.909159 -0.097741 -1.709240 7 6 0 0.404359 0.025103 -0.008534 8 1 0 0.312618 -0.015587 1.079021 9 6 0 1.276931 -1.114262 -0.515073 10 1 0 1.470516 -0.952005 -1.578446 11 1 0 0.704127 -2.038488 -0.437632 12 6 0 2.587540 -1.244921 0.247610 13 1 0 2.404052 -1.448354 1.303736 14 1 0 3.177832 -0.332251 0.173531 15 1 0 3.186368 -2.063584 -0.149470 16 8 0 -1.654138 -1.246349 -0.256155 17 8 0 -1.867258 -1.335675 1.024981 18 8 0 1.081306 1.223299 -0.370919 19 8 0 0.742506 2.260863 0.545392 20 1 0 1.565663 2.349017 1.036736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087258 0.000000 3 H 1.765647 1.087638 0.000000 4 H 1.770002 1.089212 1.774513 0.000000 5 C 2.137855 1.511120 2.152720 2.140734 0.000000 6 H 2.491170 2.153677 3.059739 2.472966 1.091088 7 C 2.852740 2.578092 2.822486 3.502580 1.534544 8 H 3.252128 2.845187 2.656577 3.808267 2.152565 9 C 4.212357 3.913829 4.258196 4.679377 2.540130 10 H 4.317762 4.183411 4.756060 4.852579 2.815469 11 H 4.666007 4.133613 4.447576 4.728884 2.668468 12 C 5.315630 5.114490 5.257143 5.997033 3.898759 13 H 5.589485 5.272529 5.196113 6.175781 4.174992 14 H 5.288634 5.303046 5.451656 6.266256 4.267216 15 H 6.246900 6.021225 6.234876 6.831113 4.694408 16 O 3.374004 2.436978 2.753251 2.636536 1.460989 17 O 3.846896 2.831852 2.620786 3.120980 2.298223 18 O 2.689050 2.968376 3.292008 3.969551 2.424521 19 O 2.503192 2.957860 2.921022 4.016068 3.081176 20 H 3.465230 3.872936 3.726473 4.946035 3.852085 6 7 8 9 10 6 H 0.000000 7 C 2.152399 0.000000 8 H 3.045306 1.092176 0.000000 9 C 2.690416 1.521879 2.162897 0.000000 10 H 2.531744 2.134493 3.046267 1.092962 0.000000 11 H 2.825983 2.128942 2.558445 1.090089 1.751929 12 C 4.167995 2.538670 2.716206 1.521990 2.160561 13 H 4.677558 2.809253 2.545077 2.165661 3.069988 14 H 4.505920 2.802321 3.021529 2.167750 2.523578 15 H 4.803204 3.481674 3.736566 2.163522 2.494339 16 O 1.996434 2.432143 2.676864 2.945446 3.405666 17 O 3.150619 2.842554 2.549002 3.508092 4.250385 18 O 2.738284 1.423114 2.056222 2.350158 2.518245 19 O 3.657099 2.328047 2.377350 3.577942 3.919593 20 H 4.433029 2.800320 2.676427 3.806019 4.212479 11 12 13 14 15 11 H 0.000000 12 C 2.155585 0.000000 13 H 2.504069 1.091080 0.000000 14 H 3.066590 1.089449 1.766858 0.000000 15 H 2.499037 1.089256 1.761345 1.761226 0.000000 16 O 2.494361 4.271488 4.352353 4.936410 4.910169 17 O 3.040593 4.523026 4.281880 5.213900 5.239115 18 O 3.284200 2.956929 3.419336 2.666755 3.909467 19 O 4.410468 3.972826 4.134503 3.576777 5.015590 20 H 4.708099 3.818814 3.897975 3.245521 4.848177 16 17 18 19 20 16 O 0.000000 17 O 1.301810 0.000000 18 O 3.687138 4.146193 0.000000 19 O 4.322837 4.469448 1.425114 0.000000 20 H 4.996533 5.036073 1.866369 0.962693 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 -1.433277 2.109586 -0.643750 2 6 0 -1.880063 1.194809 -0.262052 3 1 0 -1.985549 1.285178 0.816681 4 1 0 -2.865491 1.071627 -0.709424 5 6 0 -1.005871 0.015037 -0.618999 6 1 0 -0.918692 -0.086205 -1.701876 7 6 0 0.400081 0.019666 -0.004098 8 1 0 0.310703 -0.023795 1.083547 9 6 0 1.261465 -1.125555 -0.516547 10 1 0 1.453799 -0.961495 -1.579871 11 1 0 0.680857 -2.045028 -0.440673 12 6 0 2.572789 -1.270074 0.242398 13 1 0 2.390178 -1.475372 1.298315 14 1 0 3.170793 -0.362318 0.169804 15 1 0 3.163497 -2.092591 -0.158857 16 8 0 -1.669985 -1.233071 -0.250668 17 8 0 -1.880676 -1.324748 1.030705 18 8 0 1.086495 1.213130 -0.364283 19 8 0 0.759000 2.250581 0.556256 20 1 0 1.584113 2.329981 1.045807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8353823 1.3313924 0.8962830 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 506.9234525230 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 = 506.9114363534 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000183 -0.000052 0.000215 Ang= -0.03 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) = -497.861284761 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0058 = 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 -0.000005693 -0.000013004 0.000002894 2 6 -0.000011660 0.000000802 -0.000000980 3 1 -0.000005339 0.000001079 0.000006320 4 1 0.000008945 0.000001925 0.000010051 5 6 -0.000022980 -0.000068314 0.000010874 6 1 0.000009514 -0.000005976 -0.000003227 7 6 -0.000000785 -0.000035507 0.000009417 8 1 0.000013387 0.000002353 -0.000002031 9 6 -0.000019194 0.000000355 0.000007223 10 1 -0.000003004 -0.000003444 0.000005576 11 1 0.000013358 0.000010190 -0.000003839 12 6 0.000018603 0.000001467 0.000001466 13 1 0.000003535 0.000003834 -0.000007031 14 1 -0.000000784 -0.000006579 0.000003078 15 1 -0.000003941 0.000007891 0.000006084 16 8 0.000004902 0.000062423 0.000010992 17 8 0.000021720 0.000025065 -0.000051311 18 8 -0.000031750 0.000017006 -0.000005899 19 8 0.000047120 -0.000003359 0.000018292 20 1 -0.000035953 0.000001791 -0.000017948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068314 RMS 0.000019255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098520 RMS 0.000016074 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= -2.35D-07 DEPred=-3.11D-07 R= 7.55D-01 Trust test= 7.55D-01 RLast= 7.82D-03 DXMaxT set to 4.32D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00319 0.00336 0.00501 0.00635 Eigenvalues --- 0.00654 0.01451 0.03478 0.03860 0.04117 Eigenvalues --- 0.04807 0.04844 0.05081 0.05490 0.05542 Eigenvalues --- 0.05725 0.05848 0.07973 0.08028 0.08448 Eigenvalues --- 0.12157 0.15770 0.15984 0.16000 0.16005 Eigenvalues --- 0.16024 0.16072 0.16289 0.17570 0.18240 Eigenvalues --- 0.19595 0.21184 0.22148 0.25621 0.28331 Eigenvalues --- 0.28770 0.29745 0.30842 0.31465 0.33822 Eigenvalues --- 0.33883 0.33983 0.34083 0.34131 0.34176 Eigenvalues --- 0.34225 0.34301 0.34498 0.35025 0.36483 Eigenvalues --- 0.37596 0.43711 0.51857 0.58632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.50536707D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94590 0.05076 0.00212 0.00517 -0.00394 Iteration 1 RMS(Cart)= 0.00046068 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05462 -0.00001 0.00001 -0.00006 -0.00005 2.05457 R2 2.05534 0.00001 0.00001 -0.00001 0.00000 2.05534 R3 2.05831 -0.00001 0.00001 -0.00004 -0.00004 2.05827 R4 2.85560 0.00001 0.00001 0.00003 0.00004 2.85564 R5 2.06186 0.00000 0.00001 -0.00001 0.00000 2.06186 R6 2.89987 0.00001 0.00000 0.00004 0.00004 2.89991 R7 2.76087 -0.00010 0.00000 -0.00032 -0.00032 2.76055 R8 2.06391 0.00000 0.00001 -0.00004 -0.00003 2.06388 R9 2.87594 -0.00001 0.00001 -0.00005 -0.00004 2.87590 R10 2.68930 0.00000 -0.00001 0.00003 0.00002 2.68932 R11 2.06540 -0.00001 0.00001 -0.00004 -0.00003 2.06537 R12 2.05997 -0.00002 0.00001 -0.00005 -0.00005 2.05992 R13 2.87614 0.00001 0.00001 0.00003 0.00004 2.87619 R14 2.06184 -0.00001 0.00001 -0.00004 -0.00003 2.06181 R15 2.05876 -0.00001 0.00001 -0.00005 -0.00004 2.05872 R16 2.05840 -0.00001 0.00001 -0.00003 -0.00003 2.05837 R17 2.46006 -0.00006 -0.00003 0.00002 -0.00001 2.46006 R18 2.69307 0.00000 -0.00003 -0.00001 -0.00004 2.69303 R19 1.81923 -0.00004 0.00002 -0.00010 -0.00008 1.81914 A1 1.89456 0.00000 -0.00001 0.00002 0.00001 1.89458 A2 1.89941 0.00000 -0.00001 0.00002 0.00002 1.89943 A3 1.91370 0.00000 0.00000 -0.00003 -0.00003 1.91367 A4 1.90606 -0.00001 0.00000 -0.00004 -0.00004 1.90602 A5 1.93398 0.00000 0.00002 -0.00003 -0.00001 1.93397 A6 1.91566 0.00001 0.00000 0.00006 0.00006 1.91572 A7 1.93168 0.00001 0.00001 0.00006 0.00008 1.93176 A8 2.01864 -0.00001 -0.00002 -0.00012 -0.00013 2.01850 A9 1.92245 -0.00002 -0.00001 -0.00008 -0.00009 1.92235 A10 1.90156 -0.00001 0.00002 -0.00008 -0.00007 1.90149 A11 1.77957 0.00000 0.00001 0.00007 0.00008 1.77965 A12 1.89444 0.00002 -0.00001 0.00017 0.00017 1.89461 A13 1.90069 0.00001 -0.00001 0.00013 0.00013 1.90082 A14 1.96208 0.00002 0.00000 0.00016 0.00016 1.96224 A15 1.92093 -0.00003 -0.00001 -0.00025 -0.00026 1.92067 A16 1.93018 -0.00002 0.00000 -0.00004 -0.00004 1.93015 A17 1.90169 0.00000 0.00001 -0.00010 -0.00009 1.90160 A18 1.84715 0.00001 0.00000 0.00008 0.00008 1.84723 A19 1.89045 0.00000 -0.00001 0.00006 0.00005 1.89050 A20 1.88580 0.00000 0.00000 0.00001 0.00002 1.88582 A21 1.97274 0.00000 0.00000 0.00002 0.00002 1.97275 A22 1.86299 0.00000 0.00000 -0.00003 -0.00003 1.86296 A23 1.92598 0.00000 0.00000 -0.00002 -0.00002 1.92597 A24 1.92208 0.00000 0.00001 -0.00005 -0.00004 1.92204 A25 1.93505 0.00000 0.00000 -0.00001 0.00000 1.93504 A26 1.93969 0.00001 0.00000 0.00003 0.00003 1.93972 A27 1.93398 0.00000 0.00000 0.00001 0.00001 1.93399 A28 1.88929 0.00000 0.00000 -0.00001 -0.00002 1.88927 A29 1.88093 0.00000 0.00000 -0.00003 -0.00003 1.88090 A30 1.88280 0.00000 -0.00001 0.00001 0.00000 1.88280 A31 1.96263 -0.00006 -0.00001 -0.00015 -0.00017 1.96246 A32 1.91365 0.00001 0.00001 0.00004 0.00005 1.91370 A33 1.76354 0.00001 0.00003 0.00001 0.00004 1.76359 D1 -1.07147 0.00000 -0.00002 0.00019 0.00017 -1.07130 D2 1.10147 0.00000 0.00000 0.00003 0.00004 1.10151 D3 -3.02607 0.00000 -0.00003 0.00011 0.00008 -3.02599 D4 3.12072 0.00000 -0.00002 0.00020 0.00018 3.12089 D5 -0.98953 0.00000 0.00000 0.00005 0.00005 -0.98948 D6 1.16612 0.00000 -0.00003 0.00013 0.00009 1.16621 D7 1.01413 0.00000 -0.00003 0.00023 0.00020 1.01433 D8 -3.09611 0.00000 0.00000 0.00007 0.00007 -3.09604 D9 -0.94047 0.00000 -0.00004 0.00015 0.00012 -0.94035 D10 1.09345 -0.00001 0.00015 -0.00051 -0.00037 1.09309 D11 -3.04445 -0.00001 0.00015 -0.00035 -0.00021 -3.04466 D12 -0.99016 0.00000 0.00014 -0.00032 -0.00018 -0.99034 D13 -3.00126 0.00000 0.00017 -0.00059 -0.00042 -3.00168 D14 -0.85598 0.00000 0.00017 -0.00043 -0.00026 -0.85624 D15 1.19831 0.00000 0.00017 -0.00040 -0.00023 1.19808 D16 -1.07681 0.00001 0.00018 -0.00046 -0.00028 -1.07709 D17 1.06847 0.00001 0.00018 -0.00030 -0.00012 1.06835 D18 3.12276 0.00001 0.00018 -0.00027 -0.00009 3.12267 D19 -1.08816 0.00000 0.00004 -0.00017 -0.00013 -1.08829 D20 -3.13943 0.00000 0.00002 -0.00024 -0.00022 -3.13965 D21 1.13816 0.00000 0.00000 -0.00025 -0.00025 1.13792 D22 1.16305 -0.00001 0.00001 -0.00062 -0.00062 1.16244 D23 -0.84891 -0.00001 0.00002 -0.00063 -0.00061 -0.84952 D24 -2.98039 -0.00001 0.00000 -0.00059 -0.00059 -2.98097 D25 -2.99151 0.00000 0.00000 -0.00036 -0.00036 -2.99187 D26 1.27972 0.00000 0.00001 -0.00037 -0.00036 1.27936 D27 -0.85176 0.00000 0.00000 -0.00033 -0.00033 -0.85209 D28 -0.93448 0.00001 0.00002 -0.00046 -0.00044 -0.93491 D29 -2.94643 0.00001 0.00003 -0.00046 -0.00044 -2.94687 D30 1.20527 0.00001 0.00002 -0.00043 -0.00041 1.20486 D31 1.49744 0.00000 -0.00009 0.00072 0.00063 1.49807 D32 -0.58556 0.00000 -0.00008 0.00077 0.00069 -0.58487 D33 -2.66154 0.00002 -0.00009 0.00082 0.00073 -2.66081 D34 1.06269 0.00000 0.00003 -0.00030 -0.00027 1.06242 D35 -1.03944 0.00000 0.00003 -0.00030 -0.00027 -1.03971 D36 -3.13267 0.00000 0.00003 -0.00033 -0.00030 -3.13297 D37 -3.10068 0.00000 0.00002 -0.00022 -0.00020 -3.10088 D38 1.08037 0.00000 0.00002 -0.00022 -0.00020 1.08017 D39 -1.01285 0.00000 0.00002 -0.00025 -0.00023 -1.01309 D40 -1.04834 0.00000 0.00002 -0.00029 -0.00028 -1.04861 D41 3.13272 0.00000 0.00002 -0.00029 -0.00027 3.13244 D42 1.03949 0.00000 0.00002 -0.00032 -0.00031 1.03918 D43 1.88931 0.00000 -0.00014 -0.00014 -0.00028 1.88903 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001848 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-5.532869D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.445298 2.096947 -0.659308 2 6 0 -1.885234 1.179580 -0.275944 3 1 0 -1.994208 1.272301 0.802244 4 1 0 -2.868444 1.046658 -0.725351 5 6 0 -1.000074 0.006242 -0.627104 6 1 0 -0.909099 -0.097489 -1.709432 7 6 0 0.404180 0.024913 -0.008548 8 1 0 0.312446 -0.015622 1.078998 9 6 0 1.276864 -1.114442 -0.514859 10 1 0 1.470174 -0.952603 -1.578329 11 1 0 0.704310 -2.038751 -0.436927 12 6 0 2.587703 -1.244564 0.247566 13 1 0 2.404506 -1.447376 1.303846 14 1 0 3.177930 -0.331931 0.172808 15 1 0 3.186467 -2.063431 -0.149150 16 8 0 -1.654503 -1.246175 -0.256742 17 8 0 -1.867521 -1.335639 1.024398 18 8 0 1.080985 1.223181 -0.370998 19 8 0 0.742770 2.260557 0.545706 20 1 0 1.566064 2.348395 1.036789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087232 0.000000 3 H 1.765638 1.087641 0.000000 4 H 1.769975 1.089191 1.774472 0.000000 5 C 2.137829 1.511139 2.152729 2.140777 0.000000 6 H 2.491148 2.153748 3.059788 2.473160 1.091087 7 C 2.852611 2.578017 2.822344 3.502548 1.534565 8 H 3.251818 2.845026 2.656312 3.808173 2.152666 9 C 4.212369 3.913883 4.258076 4.679556 2.540271 10 H 4.317908 4.183439 4.755971 4.852651 2.815375 11 H 4.666291 4.133921 4.447539 4.729430 2.668911 12 C 5.315375 5.114459 5.257013 5.997150 3.898936 13 H 5.589025 5.272428 5.195857 6.175909 4.175253 14 H 5.288299 5.302987 5.451675 6.266246 4.267310 15 H 6.246780 6.021240 6.234713 6.831296 4.694582 16 O 3.373766 2.436779 2.753103 2.636348 1.460820 17 O 3.846529 2.831524 2.620449 3.120707 2.297949 18 O 2.688624 2.968062 3.291766 3.969221 2.424322 19 O 2.503291 2.958044 2.921217 4.016217 3.081383 20 H 3.465296 3.873094 3.726731 4.946162 3.852179 6 7 8 9 10 6 H 0.000000 7 C 2.152369 0.000000 8 H 3.045360 1.092160 0.000000 9 C 2.690657 1.521860 2.162842 0.000000 10 H 2.531668 2.134500 3.046252 1.092945 0.000000 11 H 2.826810 2.128918 2.558248 1.090064 1.751874 12 C 4.168122 2.538688 2.716316 1.522012 2.160557 13 H 4.677822 2.809148 2.545033 2.165666 3.069969 14 H 4.505729 2.802484 3.021958 2.167778 2.523519 15 H 4.803443 3.481675 3.736558 2.163540 2.494424 16 O 1.996351 2.432168 2.677191 2.945657 3.405346 17 O 3.150463 2.842306 2.549055 3.507905 4.249837 18 O 2.737884 1.423124 2.056155 2.350223 2.518562 19 O 3.657143 2.328078 2.377093 3.577803 3.919826 20 H 4.432889 2.800227 2.676176 3.805586 4.212437 11 12 13 14 15 11 H 0.000000 12 C 2.155558 0.000000 13 H 2.504133 1.091064 0.000000 14 H 3.066563 1.089429 1.766819 0.000000 15 H 2.498905 1.089241 1.761302 1.761199 0.000000 16 O 2.494923 4.272077 4.353329 4.936878 4.910649 17 O 3.040419 4.523359 4.282615 5.214328 5.239245 18 O 3.284270 2.956786 3.418872 2.666698 3.909487 19 O 4.410339 3.972221 4.133390 3.576319 5.015112 20 H 4.707601 3.817849 3.896432 3.244799 4.847305 16 17 18 19 20 16 O 0.000000 17 O 1.301807 0.000000 18 O 3.686960 4.145887 0.000000 19 O 4.322963 4.469384 1.425091 0.000000 20 H 4.996620 5.036047 1.866352 0.962649 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 -1.432919 2.109665 -0.643516 2 6 0 -1.879891 1.195003 -0.261832 3 1 0 -1.985218 1.285312 0.816923 4 1 0 -2.865407 1.072120 -0.709042 5 6 0 -1.005999 0.015042 -0.618968 6 1 0 -0.918777 -0.086105 -1.701850 7 6 0 0.399983 0.019455 -0.004081 8 1 0 0.310748 -0.023667 1.083573 9 6 0 1.261291 -1.125931 -0.516229 10 1 0 1.453226 -0.962477 -1.579701 11 1 0 0.680844 -2.045417 -0.439644 12 6 0 2.572931 -1.269933 0.242313 13 1 0 2.390730 -1.474425 1.298441 14 1 0 3.170956 -0.362288 0.168819 15 1 0 3.163434 -2.092783 -0.158523 16 8 0 -1.670433 -1.232732 -0.250755 17 8 0 -1.880869 -1.324320 1.030662 18 8 0 1.086337 1.212861 -0.364610 19 8 0 0.759654 2.250300 0.556196 20 1 0 1.584974 2.329375 1.045365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8357433 1.3312701 0.8962910 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 506.9319034968 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 = 506.9198869506 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000029 0.000067 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) = -497.861284819 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0058 = 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 -0.000004262 0.000004087 -0.000001184 2 6 0.000003528 0.000004180 -0.000000543 3 1 -0.000002236 -0.000000120 0.000004550 4 1 0.000000233 -0.000003180 -0.000000084 5 6 -0.000002816 -0.000033822 0.000004881 6 1 0.000005909 0.000001493 -0.000005404 7 6 -0.000003559 -0.000009017 0.000007581 8 1 0.000001435 -0.000003367 0.000002145 9 6 -0.000008632 0.000001139 0.000006063 10 1 0.000000275 0.000000301 -0.000004662 11 1 -0.000000988 -0.000003410 -0.000001280 12 6 0.000000677 0.000003060 -0.000001202 13 1 0.000000368 0.000001514 0.000004059 14 1 0.000003282 0.000004720 0.000000237 15 1 -0.000000625 0.000001178 -0.000000947 16 8 -0.000002265 0.000014066 0.000028500 17 8 0.000007711 -0.000002322 -0.000031182 18 8 -0.000000712 0.000018159 -0.000014433 19 8 -0.000001525 -0.000002595 0.000000560 20 1 0.000004202 0.000003935 0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033822 RMS 0.000008532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032362 RMS 0.000005280 Search for a local minimum. Step number 8 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 8 DE= -5.79D-08 DEPred=-5.53D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.32D-03 DXMaxT set to 4.32D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00325 0.00334 0.00500 0.00623 Eigenvalues --- 0.00656 0.01231 0.03475 0.03838 0.04230 Eigenvalues --- 0.04804 0.04836 0.05193 0.05491 0.05539 Eigenvalues --- 0.05723 0.05868 0.07952 0.07968 0.08468 Eigenvalues --- 0.12149 0.15755 0.15972 0.15998 0.16000 Eigenvalues --- 0.16067 0.16146 0.16456 0.17207 0.17946 Eigenvalues --- 0.19600 0.21420 0.22366 0.26070 0.28517 Eigenvalues --- 0.28760 0.29681 0.31229 0.31463 0.33850 Eigenvalues --- 0.33900 0.34023 0.34079 0.34174 0.34199 Eigenvalues --- 0.34245 0.34447 0.34496 0.35682 0.36763 Eigenvalues --- 0.37528 0.44573 0.52342 0.58572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.71820436D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24441 -0.19453 -0.03757 -0.00498 -0.00732 Iteration 1 RMS(Cart)= 0.00047530 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 0.00000 -0.00001 0.00001 0.00000 2.05457 R2 2.05534 0.00000 0.00000 0.00001 0.00001 2.05536 R3 2.05827 0.00000 -0.00001 0.00000 -0.00001 2.05826 R4 2.85564 0.00001 0.00001 0.00003 0.00004 2.85568 R5 2.06186 0.00001 0.00000 0.00002 0.00002 2.06187 R6 2.89991 -0.00001 0.00002 -0.00004 -0.00002 2.89989 R7 2.76055 -0.00001 -0.00008 -0.00006 -0.00015 2.76040 R8 2.06388 0.00000 -0.00001 0.00000 -0.00001 2.06388 R9 2.87590 -0.00001 -0.00002 -0.00002 -0.00004 2.87585 R10 2.68932 0.00002 0.00002 0.00004 0.00006 2.68938 R11 2.06537 0.00000 -0.00001 0.00001 0.00000 2.06537 R12 2.05992 0.00000 -0.00001 0.00001 0.00000 2.05992 R13 2.87619 0.00000 0.00001 0.00000 0.00001 2.87620 R14 2.06181 0.00000 -0.00001 0.00001 0.00001 2.06182 R15 2.05872 0.00000 -0.00001 0.00001 0.00000 2.05872 R16 2.05837 0.00000 0.00000 0.00000 -0.00001 2.05836 R17 2.46006 -0.00003 0.00004 -0.00007 -0.00003 2.46003 R18 2.69303 0.00000 0.00001 -0.00003 -0.00002 2.69301 R19 1.81914 0.00001 -0.00001 0.00001 -0.00001 1.81914 A1 1.89458 0.00000 0.00001 0.00000 0.00001 1.89458 A2 1.89943 0.00000 0.00001 -0.00001 0.00000 1.89943 A3 1.91367 0.00001 -0.00001 0.00005 0.00004 1.91371 A4 1.90602 0.00000 -0.00001 -0.00001 -0.00002 1.90600 A5 1.93397 0.00000 -0.00001 0.00001 -0.00001 1.93396 A6 1.91572 0.00000 0.00001 -0.00003 -0.00001 1.91570 A7 1.93176 0.00000 0.00001 -0.00001 0.00000 1.93176 A8 2.01850 0.00000 -0.00004 -0.00009 -0.00013 2.01838 A9 1.92235 0.00000 -0.00001 0.00004 0.00003 1.92239 A10 1.90149 0.00000 -0.00002 -0.00006 -0.00009 1.90141 A11 1.77965 0.00000 0.00001 0.00006 0.00007 1.77972 A12 1.89461 0.00001 0.00005 0.00009 0.00014 1.89475 A13 1.90082 0.00001 0.00003 0.00004 0.00007 1.90089 A14 1.96224 -0.00001 0.00004 -0.00002 0.00003 1.96227 A15 1.92067 0.00000 -0.00007 -0.00011 -0.00018 1.92049 A16 1.93015 0.00000 -0.00001 -0.00002 -0.00003 1.93011 A17 1.90160 0.00000 -0.00002 0.00005 0.00002 1.90163 A18 1.84723 0.00001 0.00002 0.00007 0.00009 1.84732 A19 1.89050 0.00000 0.00003 0.00001 0.00004 1.89054 A20 1.88582 0.00000 -0.00001 0.00002 0.00001 1.88583 A21 1.97275 -0.00001 0.00000 -0.00004 -0.00003 1.97272 A22 1.86296 0.00000 0.00000 -0.00001 -0.00002 1.86294 A23 1.92597 0.00000 -0.00001 0.00001 0.00000 1.92597 A24 1.92204 0.00000 -0.00001 0.00001 0.00000 1.92204 A25 1.93504 0.00000 0.00000 0.00000 0.00000 1.93504 A26 1.93972 0.00000 0.00001 0.00002 0.00002 1.93975 A27 1.93399 0.00000 0.00000 -0.00002 -0.00002 1.93397 A28 1.88927 0.00000 0.00000 -0.00001 -0.00001 1.88927 A29 1.88090 0.00000 -0.00001 0.00000 0.00000 1.88090 A30 1.88280 0.00000 0.00000 0.00000 0.00001 1.88281 A31 1.96246 0.00001 -0.00005 0.00006 0.00001 1.96247 A32 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A33 1.76359 0.00000 -0.00001 0.00003 0.00002 1.76360 D1 -1.07130 0.00000 0.00006 0.00011 0.00017 -1.07113 D2 1.10151 0.00000 0.00001 -0.00005 -0.00004 1.10146 D3 -3.02599 0.00000 0.00004 0.00003 0.00007 -3.02592 D4 3.12089 0.00000 0.00006 0.00008 0.00014 3.12104 D5 -0.98948 0.00000 0.00001 -0.00009 -0.00007 -0.98955 D6 1.16621 0.00000 0.00004 -0.00001 0.00004 1.16625 D7 1.01433 0.00000 0.00008 0.00011 0.00019 1.01452 D8 -3.09604 0.00000 0.00003 -0.00006 -0.00003 -3.09607 D9 -0.94035 0.00000 0.00006 0.00003 0.00008 -0.94027 D10 1.09309 0.00000 -0.00025 -0.00026 -0.00051 1.09257 D11 -3.04466 0.00000 -0.00021 -0.00028 -0.00049 -3.04515 D12 -0.99034 0.00000 -0.00020 -0.00027 -0.00048 -0.99081 D13 -3.00168 0.00000 -0.00028 -0.00040 -0.00068 -3.00236 D14 -0.85624 0.00000 -0.00024 -0.00041 -0.00065 -0.85690 D15 1.19808 0.00000 -0.00023 -0.00041 -0.00064 1.19744 D16 -1.07709 0.00000 -0.00025 -0.00032 -0.00057 -1.07766 D17 1.06835 0.00000 -0.00021 -0.00034 -0.00055 1.06780 D18 3.12267 0.00000 -0.00020 -0.00033 -0.00054 3.12214 D19 -1.08829 0.00000 -0.00005 -0.00039 -0.00044 -1.08874 D20 -3.13965 0.00000 -0.00007 -0.00043 -0.00050 -3.14015 D21 1.13792 0.00000 -0.00007 -0.00041 -0.00049 1.13743 D22 1.16244 0.00000 -0.00020 -0.00007 -0.00026 1.16217 D23 -0.84952 0.00000 -0.00020 -0.00007 -0.00027 -0.84979 D24 -2.98097 0.00000 -0.00018 -0.00007 -0.00025 -2.98123 D25 -2.99187 0.00000 -0.00013 -0.00005 -0.00018 -2.99205 D26 1.27936 0.00000 -0.00014 -0.00005 -0.00019 1.27917 D27 -0.85209 0.00000 -0.00012 -0.00005 -0.00017 -0.85227 D28 -0.93491 0.00000 -0.00015 0.00003 -0.00012 -0.93503 D29 -2.94687 0.00000 -0.00016 0.00003 -0.00012 -2.94699 D30 1.20486 0.00000 -0.00014 0.00003 -0.00011 1.20475 D31 1.49807 0.00001 0.00023 0.00027 0.00050 1.49858 D32 -0.58487 0.00000 0.00025 0.00026 0.00051 -0.58436 D33 -2.66081 0.00000 0.00026 0.00023 0.00049 -2.66032 D34 1.06242 0.00000 -0.00010 -0.00008 -0.00018 1.06224 D35 -1.03971 0.00000 -0.00010 -0.00008 -0.00019 -1.03990 D36 -3.13297 0.00000 -0.00011 -0.00009 -0.00020 -3.13317 D37 -3.10088 0.00000 -0.00007 -0.00008 -0.00015 -3.10103 D38 1.08017 0.00000 -0.00007 -0.00009 -0.00016 1.08002 D39 -1.01309 0.00000 -0.00008 -0.00009 -0.00017 -1.01326 D40 -1.04861 0.00000 -0.00008 -0.00009 -0.00017 -1.04878 D41 3.13244 0.00000 -0.00008 -0.00009 -0.00018 3.13227 D42 1.03918 0.00000 -0.00009 -0.00010 -0.00019 1.03899 D43 1.88903 0.00000 -0.00002 0.00036 0.00033 1.88936 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001554 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-1.411394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0911 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5346 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4608 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5219 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4231 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(9,12) 1.522 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3018 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4251 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5512 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8293 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.645 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2069 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8083 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7625 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.6816 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.6518 -DE/DX = 0.0 ! ! A9 A(2,5,16) 110.1428 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9476 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.9665 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.5531 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.909 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.4283 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.0462 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5892 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.9538 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.8385 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.3176 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0495 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0304 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7398 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3499 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1248 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8697 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1379 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8096 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2473 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7676 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8764 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.4408 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.647 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.0461 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.3812 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.1116 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.3763 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.8141 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.6931 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.8191 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.117 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.3902 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.8781 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.6293 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -174.4462 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -56.742 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -171.9836 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -49.0591 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 68.6451 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.7127 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 61.2117 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 178.916 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -62.3545 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -179.8888 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 65.1979 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 66.6027 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.6738 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -170.7972 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -171.4216 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 73.3019 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -48.8214 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -53.5666 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -168.8431 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 69.0335 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 85.8333 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -33.5107 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -152.4529 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.8722 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.571 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.506 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.6675 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.8893 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.0457 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.081 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.4758 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.5408 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) 108.2335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.445298 2.096947 -0.659308 2 6 0 -1.885234 1.179580 -0.275944 3 1 0 -1.994208 1.272301 0.802244 4 1 0 -2.868444 1.046658 -0.725351 5 6 0 -1.000074 0.006242 -0.627104 6 1 0 -0.909099 -0.097489 -1.709432 7 6 0 0.404180 0.024913 -0.008548 8 1 0 0.312446 -0.015622 1.078998 9 6 0 1.276864 -1.114442 -0.514859 10 1 0 1.470174 -0.952603 -1.578329 11 1 0 0.704310 -2.038751 -0.436927 12 6 0 2.587703 -1.244564 0.247566 13 1 0 2.404506 -1.447376 1.303846 14 1 0 3.177930 -0.331931 0.172808 15 1 0 3.186467 -2.063431 -0.149150 16 8 0 -1.654503 -1.246175 -0.256742 17 8 0 -1.867521 -1.335639 1.024398 18 8 0 1.080985 1.223181 -0.370998 19 8 0 0.742770 2.260557 0.545706 20 1 0 1.566064 2.348395 1.036789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087232 0.000000 3 H 1.765638 1.087641 0.000000 4 H 1.769975 1.089191 1.774472 0.000000 5 C 2.137829 1.511139 2.152729 2.140777 0.000000 6 H 2.491148 2.153748 3.059788 2.473160 1.091087 7 C 2.852611 2.578017 2.822344 3.502548 1.534565 8 H 3.251818 2.845026 2.656312 3.808173 2.152666 9 C 4.212369 3.913883 4.258076 4.679556 2.540271 10 H 4.317908 4.183439 4.755971 4.852651 2.815375 11 H 4.666291 4.133921 4.447539 4.729430 2.668911 12 C 5.315375 5.114459 5.257013 5.997150 3.898936 13 H 5.589025 5.272428 5.195857 6.175909 4.175253 14 H 5.288299 5.302987 5.451675 6.266246 4.267310 15 H 6.246780 6.021240 6.234713 6.831296 4.694582 16 O 3.373766 2.436779 2.753103 2.636348 1.460820 17 O 3.846529 2.831524 2.620449 3.120707 2.297949 18 O 2.688624 2.968062 3.291766 3.969221 2.424322 19 O 2.503291 2.958044 2.921217 4.016217 3.081383 20 H 3.465296 3.873094 3.726731 4.946162 3.852179 6 7 8 9 10 6 H 0.000000 7 C 2.152369 0.000000 8 H 3.045360 1.092160 0.000000 9 C 2.690657 1.521860 2.162842 0.000000 10 H 2.531668 2.134500 3.046252 1.092945 0.000000 11 H 2.826810 2.128918 2.558248 1.090064 1.751874 12 C 4.168122 2.538688 2.716316 1.522012 2.160557 13 H 4.677822 2.809148 2.545033 2.165666 3.069969 14 H 4.505729 2.802484 3.021958 2.167778 2.523519 15 H 4.803443 3.481675 3.736558 2.163540 2.494424 16 O 1.996351 2.432168 2.677191 2.945657 3.405346 17 O 3.150463 2.842306 2.549055 3.507905 4.249837 18 O 2.737884 1.423124 2.056155 2.350223 2.518562 19 O 3.657143 2.328078 2.377093 3.577803 3.919826 20 H 4.432889 2.800227 2.676176 3.805586 4.212437 11 12 13 14 15 11 H 0.000000 12 C 2.155558 0.000000 13 H 2.504133 1.091064 0.000000 14 H 3.066563 1.089429 1.766819 0.000000 15 H 2.498905 1.089241 1.761302 1.761199 0.000000 16 O 2.494923 4.272077 4.353329 4.936878 4.910649 17 O 3.040419 4.523359 4.282615 5.214328 5.239245 18 O 3.284270 2.956786 3.418872 2.666698 3.909487 19 O 4.410339 3.972221 4.133390 3.576319 5.015112 20 H 4.707601 3.817849 3.896432 3.244799 4.847305 16 17 18 19 20 16 O 0.000000 17 O 1.301807 0.000000 18 O 3.686960 4.145887 0.000000 19 O 4.322963 4.469384 1.425091 0.000000 20 H 4.996620 5.036047 1.866352 0.962649 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 -1.432919 2.109665 -0.643516 2 6 0 -1.879891 1.195003 -0.261832 3 1 0 -1.985218 1.285312 0.816923 4 1 0 -2.865407 1.072120 -0.709042 5 6 0 -1.005999 0.015042 -0.618968 6 1 0 -0.918777 -0.086105 -1.701850 7 6 0 0.399983 0.019455 -0.004081 8 1 0 0.310748 -0.023667 1.083573 9 6 0 1.261291 -1.125931 -0.516229 10 1 0 1.453226 -0.962477 -1.579701 11 1 0 0.680844 -2.045417 -0.439644 12 6 0 2.572931 -1.269933 0.242313 13 1 0 2.390730 -1.474425 1.298441 14 1 0 3.170956 -0.362288 0.168819 15 1 0 3.163434 -2.092783 -0.158523 16 8 0 -1.670433 -1.232732 -0.250755 17 8 0 -1.880869 -1.324320 1.030662 18 8 0 1.086337 1.212861 -0.364610 19 8 0 0.759654 2.250300 0.556196 20 1 0 1.584974 2.329375 1.045365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8357433 1.3312701 0.8962910 ********************************************************************** 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 -- -19.37441 -19.32613 -19.32264 -19.32182 -10.35743 Alpha occ. eigenvalues -- -10.35368 -10.29558 -10.28214 -10.28133 -1.30889 Alpha occ. eigenvalues -- -1.24893 -1.03788 -0.98777 -0.88877 -0.85811 Alpha occ. eigenvalues -- -0.79149 -0.71327 -0.69158 -0.65207 -0.62704 Alpha occ. eigenvalues -- -0.60052 -0.59173 -0.57109 -0.54486 -0.53400 Alpha occ. eigenvalues -- -0.52650 -0.50087 -0.48474 -0.48003 -0.45467 Alpha occ. eigenvalues -- -0.44678 -0.43895 -0.42803 -0.40263 -0.38222 Alpha occ. eigenvalues -- -0.36726 -0.35257 Alpha virt. eigenvalues -- 0.02827 0.03439 0.03621 0.04466 0.05297 Alpha virt. eigenvalues -- 0.05462 0.06020 0.06238 0.07079 0.07772 Alpha virt. eigenvalues -- 0.08223 0.09416 0.09986 0.10331 0.11114 Alpha virt. eigenvalues -- 0.11788 0.12004 0.12734 0.12928 0.13387 Alpha virt. eigenvalues -- 0.13674 0.13851 0.14216 0.14739 0.15485 Alpha virt. eigenvalues -- 0.15972 0.16231 0.16628 0.17616 0.17753 Alpha virt. eigenvalues -- 0.18373 0.18857 0.19951 0.20418 0.20590 Alpha virt. eigenvalues -- 0.21198 0.21510 0.21990 0.22934 0.23695 Alpha virt. eigenvalues -- 0.23921 0.24342 0.24521 0.25027 0.25238 Alpha virt. eigenvalues -- 0.25646 0.26286 0.26819 0.27515 0.27944 Alpha virt. eigenvalues -- 0.28845 0.28935 0.29354 0.29992 0.30841 Alpha virt. eigenvalues -- 0.31242 0.31678 0.32049 0.32763 0.33802 Alpha virt. eigenvalues -- 0.33965 0.34138 0.34718 0.35153 0.35971 Alpha virt. eigenvalues -- 0.36241 0.36666 0.37381 0.37679 0.38120 Alpha virt. eigenvalues -- 0.38479 0.38972 0.39272 0.40037 0.40197 Alpha virt. eigenvalues -- 0.40786 0.41155 0.41571 0.41693 0.42249 Alpha virt. eigenvalues -- 0.43271 0.43625 0.43763 0.44396 0.44861 Alpha virt. eigenvalues -- 0.45232 0.45456 0.45812 0.46731 0.47103 Alpha virt. eigenvalues -- 0.47679 0.47837 0.49294 0.49358 0.50039 Alpha virt. eigenvalues -- 0.50603 0.51170 0.51340 0.51811 0.52813 Alpha virt. eigenvalues -- 0.53583 0.54061 0.54267 0.54987 0.55679 Alpha virt. eigenvalues -- 0.56429 0.56583 0.56876 0.57485 0.57845 Alpha virt. eigenvalues -- 0.58346 0.58887 0.59246 0.59636 0.60923 Alpha virt. eigenvalues -- 0.62232 0.62764 0.63251 0.64048 0.65498 Alpha virt. eigenvalues -- 0.66162 0.66935 0.67455 0.68365 0.69701 Alpha virt. eigenvalues -- 0.70594 0.71353 0.72162 0.72996 0.73239 Alpha virt. eigenvalues -- 0.73717 0.74637 0.75064 0.75784 0.76530 Alpha virt. eigenvalues -- 0.76835 0.78011 0.78844 0.79513 0.80308 Alpha virt. eigenvalues -- 0.80629 0.80868 0.81738 0.82420 0.82782 Alpha virt. eigenvalues -- 0.83742 0.84288 0.85037 0.85429 0.86028 Alpha virt. eigenvalues -- 0.86205 0.86633 0.87851 0.87986 0.88907 Alpha virt. eigenvalues -- 0.89764 0.90165 0.91150 0.91556 0.91953 Alpha virt. eigenvalues -- 0.92859 0.93027 0.93396 0.94628 0.94706 Alpha virt. eigenvalues -- 0.95413 0.96185 0.96780 0.97101 0.97716 Alpha virt. eigenvalues -- 0.98392 0.98985 0.99825 1.00542 1.00768 Alpha virt. eigenvalues -- 1.02305 1.03146 1.03948 1.04431 1.04874 Alpha virt. eigenvalues -- 1.05505 1.06021 1.06597 1.07103 1.07749 Alpha virt. eigenvalues -- 1.08572 1.09628 1.10076 1.10384 1.10905 Alpha virt. eigenvalues -- 1.11202 1.12220 1.13359 1.13974 1.14284 Alpha virt. eigenvalues -- 1.15126 1.15502 1.17115 1.17652 1.18234 Alpha virt. eigenvalues -- 1.18723 1.19899 1.20317 1.20742 1.21527 Alpha virt. eigenvalues -- 1.22905 1.23652 1.23972 1.24915 1.25649 Alpha virt. eigenvalues -- 1.26482 1.27677 1.28486 1.28857 1.29693 Alpha virt. eigenvalues -- 1.31320 1.31906 1.32806 1.33496 1.34965 Alpha virt. eigenvalues -- 1.35580 1.35986 1.36616 1.37324 1.37691 Alpha virt. eigenvalues -- 1.38904 1.39136 1.40700 1.41178 1.41664 Alpha virt. eigenvalues -- 1.43081 1.44533 1.44755 1.45697 1.46260 Alpha virt. eigenvalues -- 1.46881 1.48287 1.48670 1.49678 1.50455 Alpha virt. eigenvalues -- 1.51474 1.52075 1.53117 1.53743 1.54103 Alpha virt. eigenvalues -- 1.54235 1.55519 1.55843 1.56550 1.57014 Alpha virt. eigenvalues -- 1.58081 1.59391 1.60073 1.60748 1.61240 Alpha virt. eigenvalues -- 1.62010 1.62380 1.63527 1.63917 1.65189 Alpha virt. eigenvalues -- 1.65407 1.66345 1.66994 1.68189 1.69223 Alpha virt. eigenvalues -- 1.70132 1.70335 1.70851 1.73017 1.73297 Alpha virt. eigenvalues -- 1.73622 1.73985 1.75566 1.75750 1.76006 Alpha virt. eigenvalues -- 1.77338 1.78077 1.79804 1.80502 1.81203 Alpha virt. eigenvalues -- 1.82018 1.83399 1.84075 1.85270 1.86128 Alpha virt. eigenvalues -- 1.86823 1.87063 1.87892 1.88592 1.88835 Alpha virt. eigenvalues -- 1.90223 1.91502 1.91890 1.93392 1.94484 Alpha virt. eigenvalues -- 1.95017 1.96466 1.97154 1.99088 1.99617 Alpha virt. eigenvalues -- 2.01908 2.02234 2.03043 2.04565 2.05596 Alpha virt. eigenvalues -- 2.07625 2.08013 2.08912 2.09860 2.10364 Alpha virt. eigenvalues -- 2.11334 2.12386 2.13071 2.13803 2.14423 Alpha virt. eigenvalues -- 2.15799 2.16418 2.17273 2.18506 2.19290 Alpha virt. eigenvalues -- 2.20078 2.20670 2.21245 2.23848 2.24187 Alpha virt. eigenvalues -- 2.25365 2.26353 2.27045 2.28487 2.29641 Alpha virt. eigenvalues -- 2.30790 2.32085 2.32450 2.33588 2.35055 Alpha virt. eigenvalues -- 2.36875 2.37655 2.39004 2.40754 2.42089 Alpha virt. eigenvalues -- 2.44400 2.45531 2.46143 2.47387 2.48343 Alpha virt. eigenvalues -- 2.50450 2.52185 2.53443 2.55809 2.57234 Alpha virt. eigenvalues -- 2.58943 2.60855 2.62075 2.63114 2.65058 Alpha virt. eigenvalues -- 2.68071 2.68611 2.69445 2.70912 2.72218 Alpha virt. eigenvalues -- 2.73058 2.75438 2.76324 2.80529 2.81490 Alpha virt. eigenvalues -- 2.81729 2.84212 2.85370 2.88969 2.90784 Alpha virt. eigenvalues -- 2.91242 2.93946 2.95792 2.98477 2.98874 Alpha virt. eigenvalues -- 3.00337 3.04252 3.05759 3.06801 3.10862 Alpha virt. eigenvalues -- 3.12639 3.12980 3.13934 3.17941 3.20516 Alpha virt. eigenvalues -- 3.22289 3.22566 3.25581 3.26467 3.29170 Alpha virt. eigenvalues -- 3.32030 3.32521 3.34248 3.34817 3.36648 Alpha virt. eigenvalues -- 3.37052 3.40336 3.40837 3.41462 3.42807 Alpha virt. eigenvalues -- 3.44824 3.46191 3.46474 3.47622 3.48838 Alpha virt. eigenvalues -- 3.49280 3.51349 3.52590 3.54006 3.55076 Alpha virt. eigenvalues -- 3.55854 3.56842 3.59636 3.59907 3.60484 Alpha virt. eigenvalues -- 3.62428 3.63941 3.64813 3.67322 3.67448 Alpha virt. eigenvalues -- 3.69629 3.70173 3.71794 3.72506 3.74698 Alpha virt. eigenvalues -- 3.75505 3.76054 3.76488 3.77738 3.78365 Alpha virt. eigenvalues -- 3.80835 3.81083 3.83034 3.85549 3.87381 Alpha virt. eigenvalues -- 3.88778 3.89595 3.90773 3.92117 3.94552 Alpha virt. eigenvalues -- 3.95891 3.97286 3.98782 4.00342 4.01812 Alpha virt. eigenvalues -- 4.02819 4.04814 4.05087 4.05985 4.07100 Alpha virt. eigenvalues -- 4.08743 4.09451 4.09655 4.11021 4.11513 Alpha virt. eigenvalues -- 4.14154 4.14985 4.17348 4.19007 4.19529 Alpha virt. eigenvalues -- 4.20868 4.22660 4.24805 4.25718 4.27064 Alpha virt. eigenvalues -- 4.31028 4.32107 4.32596 4.34561 4.35578 Alpha virt. eigenvalues -- 4.37108 4.37382 4.39128 4.41529 4.42447 Alpha virt. eigenvalues -- 4.44821 4.45558 4.46188 4.47962 4.49335 Alpha virt. eigenvalues -- 4.51131 4.51605 4.54289 4.55464 4.58116 Alpha virt. eigenvalues -- 4.59075 4.60292 4.61187 4.62371 4.63950 Alpha virt. eigenvalues -- 4.64961 4.65575 4.67732 4.69197 4.70343 Alpha virt. eigenvalues -- 4.72062 4.72701 4.74635 4.75575 4.80716 Alpha virt. eigenvalues -- 4.83161 4.84804 4.86351 4.87134 4.89306 Alpha virt. eigenvalues -- 4.92388 4.94479 4.95607 4.96620 4.98427 Alpha virt. eigenvalues -- 4.98816 5.00777 5.01913 5.03046 5.05004 Alpha virt. eigenvalues -- 5.06262 5.06580 5.08379 5.08866 5.12628 Alpha virt. eigenvalues -- 5.14663 5.15629 5.17012 5.19337 5.19835 Alpha virt. eigenvalues -- 5.20854 5.22542 5.24013 5.24883 5.26793 Alpha virt. eigenvalues -- 5.27818 5.29313 5.31820 5.33948 5.35870 Alpha virt. eigenvalues -- 5.40775 5.41592 5.45094 5.47404 5.48844 Alpha virt. eigenvalues -- 5.51063 5.53584 5.55425 5.56464 5.58160 Alpha virt. eigenvalues -- 5.62928 5.63510 5.65834 5.68861 5.71132 Alpha virt. eigenvalues -- 5.76928 5.78391 5.83071 5.85659 5.88106 Alpha virt. eigenvalues -- 5.90783 5.93556 5.95151 5.98123 5.98625 Alpha virt. eigenvalues -- 6.01848 6.03066 6.04053 6.07746 6.11400 Alpha virt. eigenvalues -- 6.18785 6.21030 6.24617 6.27148 6.29744 Alpha virt. eigenvalues -- 6.30367 6.33099 6.34956 6.38395 6.45566 Alpha virt. eigenvalues -- 6.46524 6.48918 6.49373 6.51361 6.54608 Alpha virt. eigenvalues -- 6.56175 6.58208 6.62890 6.64639 6.65767 Alpha virt. eigenvalues -- 6.68012 6.69634 6.71308 6.72395 6.77012 Alpha virt. eigenvalues -- 6.80011 6.81548 6.82735 6.89189 6.91878 Alpha virt. eigenvalues -- 6.93013 6.96083 6.99262 7.00605 7.02648 Alpha virt. eigenvalues -- 7.04082 7.10217 7.13570 7.15035 7.17513 Alpha virt. eigenvalues -- 7.19765 7.24607 7.25993 7.29962 7.33574 Alpha virt. eigenvalues -- 7.40075 7.46575 7.53043 7.63996 7.72319 Alpha virt. eigenvalues -- 7.78521 7.84813 7.97270 8.23959 8.29896 Alpha virt. eigenvalues -- 8.35095 13.46519 15.10511 15.63453 15.81224 Alpha virt. eigenvalues -- 17.29158 17.51609 17.71360 18.20051 19.26838 Beta occ. eigenvalues -- -19.36547 -19.32609 -19.32182 -19.30590 -10.35777 Beta occ. eigenvalues -- -10.35342 -10.29559 -10.28193 -10.28133 -1.28058 Beta occ. eigenvalues -- -1.24879 -1.03695 -0.95992 -0.88618 -0.84703 Beta occ. eigenvalues -- -0.79001 -0.71010 -0.68621 -0.64987 -0.62003 Beta occ. eigenvalues -- -0.58207 -0.57353 -0.55839 -0.53982 -0.52892 Beta occ. eigenvalues -- -0.50762 -0.49463 -0.48332 -0.46461 -0.45339 Beta occ. eigenvalues -- -0.44548 -0.43500 -0.42626 -0.39801 -0.37089 Beta occ. eigenvalues -- -0.34590 Beta virt. eigenvalues -- -0.03318 0.02836 0.03439 0.03639 0.04512 Beta virt. eigenvalues -- 0.05316 0.05471 0.06041 0.06255 0.07092 Beta virt. eigenvalues -- 0.07795 0.08264 0.09448 0.10017 0.10360 Beta virt. eigenvalues -- 0.11141 0.11816 0.12016 0.12832 0.12960 Beta virt. eigenvalues -- 0.13470 0.13735 0.13955 0.14238 0.14832 Beta virt. eigenvalues -- 0.15517 0.15988 0.16394 0.16671 0.17619 Beta virt. eigenvalues -- 0.17923 0.18423 0.18935 0.19962 0.20440 Beta virt. eigenvalues -- 0.20655 0.21426 0.21681 0.22106 0.22958 Beta virt. eigenvalues -- 0.23908 0.24027 0.24414 0.24599 0.25206 Beta virt. eigenvalues -- 0.25534 0.25823 0.26410 0.26873 0.27573 Beta virt. eigenvalues -- 0.28056 0.28956 0.28991 0.29586 0.30057 Beta virt. eigenvalues -- 0.31024 0.31319 0.31732 0.32086 0.32924 Beta virt. eigenvalues -- 0.33839 0.34002 0.34171 0.34771 0.35199 Beta virt. eigenvalues -- 0.36002 0.36252 0.36753 0.37422 0.37702 Beta virt. eigenvalues -- 0.38144 0.38495 0.38986 0.39295 0.40053 Beta virt. eigenvalues -- 0.40218 0.40835 0.41217 0.41587 0.41713 Beta virt. eigenvalues -- 0.42305 0.43277 0.43671 0.43798 0.44440 Beta virt. eigenvalues -- 0.44892 0.45262 0.45473 0.45831 0.46791 Beta virt. eigenvalues -- 0.47141 0.47696 0.47852 0.49316 0.49420 Beta virt. eigenvalues -- 0.50050 0.50624 0.51196 0.51350 0.51819 Beta virt. eigenvalues -- 0.52855 0.53620 0.54074 0.54334 0.55020 Beta virt. eigenvalues -- 0.55698 0.56469 0.56623 0.56900 0.57549 Beta virt. eigenvalues -- 0.57872 0.58394 0.58957 0.59344 0.59652 Beta virt. eigenvalues -- 0.60989 0.62224 0.62793 0.63293 0.64139 Beta virt. eigenvalues -- 0.65575 0.66189 0.66995 0.67508 0.68428 Beta virt. eigenvalues -- 0.69882 0.70624 0.71423 0.72205 0.73073 Beta virt. eigenvalues -- 0.73337 0.73766 0.74675 0.75116 0.75819 Beta virt. eigenvalues -- 0.76602 0.76917 0.78031 0.78915 0.79688 Beta virt. eigenvalues -- 0.80396 0.80906 0.81000 0.81816 0.82567 Beta virt. eigenvalues -- 0.82863 0.83788 0.84349 0.85143 0.85462 Beta virt. eigenvalues -- 0.86110 0.86340 0.86700 0.87869 0.88087 Beta virt. eigenvalues -- 0.88929 0.89823 0.90213 0.91198 0.91631 Beta virt. eigenvalues -- 0.92056 0.92893 0.93140 0.93535 0.94735 Beta virt. eigenvalues -- 0.94799 0.95489 0.96237 0.96847 0.97159 Beta virt. eigenvalues -- 0.97952 0.98492 0.99040 0.99904 1.00670 Beta virt. eigenvalues -- 1.00831 1.02391 1.03219 1.04040 1.04472 Beta virt. eigenvalues -- 1.04949 1.05734 1.06054 1.06621 1.07127 Beta virt. eigenvalues -- 1.07837 1.08661 1.09674 1.10159 1.10419 Beta virt. eigenvalues -- 1.10939 1.11241 1.12269 1.13413 1.14032 Beta virt. eigenvalues -- 1.14305 1.15187 1.15531 1.17133 1.17716 Beta virt. eigenvalues -- 1.18272 1.18788 1.19918 1.20379 1.20761 Beta virt. eigenvalues -- 1.21574 1.22929 1.23697 1.24029 1.24966 Beta virt. eigenvalues -- 1.25739 1.26517 1.27721 1.28537 1.28865 Beta virt. eigenvalues -- 1.29756 1.31363 1.32021 1.32833 1.33539 Beta virt. eigenvalues -- 1.35064 1.35697 1.36121 1.36701 1.37401 Beta virt. eigenvalues -- 1.37723 1.39018 1.39221 1.40796 1.41192 Beta virt. eigenvalues -- 1.41698 1.43127 1.44601 1.44853 1.45980 Beta virt. eigenvalues -- 1.46314 1.46890 1.48371 1.48770 1.49773 Beta virt. eigenvalues -- 1.50500 1.51505 1.52247 1.53186 1.53797 Beta virt. eigenvalues -- 1.54176 1.54342 1.55658 1.55916 1.56581 Beta virt. eigenvalues -- 1.57057 1.58119 1.59443 1.60263 1.60771 Beta virt. eigenvalues -- 1.61243 1.62055 1.62443 1.63575 1.64024 Beta virt. eigenvalues -- 1.65272 1.65436 1.66359 1.67093 1.68294 Beta virt. eigenvalues -- 1.69266 1.70225 1.70554 1.70955 1.73066 Beta virt. eigenvalues -- 1.73335 1.73703 1.74031 1.75695 1.75802 Beta virt. eigenvalues -- 1.76084 1.77397 1.78205 1.79872 1.80603 Beta virt. eigenvalues -- 1.81307 1.82155 1.83451 1.84170 1.85426 Beta virt. eigenvalues -- 1.86175 1.86869 1.87172 1.87979 1.88744 Beta virt. eigenvalues -- 1.88940 1.90270 1.91585 1.92123 1.93473 Beta virt. eigenvalues -- 1.94550 1.95219 1.96848 1.97204 1.99224 Beta virt. eigenvalues -- 1.99800 2.02017 2.02378 2.03242 2.04628 Beta virt. eigenvalues -- 2.05868 2.07821 2.08270 2.09045 2.10137 Beta virt. eigenvalues -- 2.10640 2.11493 2.12506 2.13328 2.13914 Beta virt. eigenvalues -- 2.14882 2.16108 2.16602 2.17754 2.18664 Beta virt. eigenvalues -- 2.19982 2.20138 2.20846 2.21651 2.24152 Beta virt. eigenvalues -- 2.24465 2.25753 2.26690 2.27326 2.28632 Beta virt. eigenvalues -- 2.30134 2.31021 2.32400 2.32789 2.33841 Beta virt. eigenvalues -- 2.35898 2.37565 2.38015 2.39200 2.40913 Beta virt. eigenvalues -- 2.42292 2.44511 2.45817 2.46408 2.47816 Beta virt. eigenvalues -- 2.48624 2.50589 2.52286 2.53520 2.56011 Beta virt. eigenvalues -- 2.57550 2.59311 2.61217 2.62442 2.63290 Beta virt. eigenvalues -- 2.65282 2.68339 2.68928 2.69575 2.71114 Beta virt. eigenvalues -- 2.72390 2.73367 2.75803 2.76547 2.80651 Beta virt. eigenvalues -- 2.81617 2.81905 2.84353 2.85632 2.89313 Beta virt. eigenvalues -- 2.91081 2.91427 2.94096 2.96462 2.98795 Beta virt. eigenvalues -- 2.99099 3.00489 3.04381 3.05950 3.07264 Beta virt. eigenvalues -- 3.10986 3.12731 3.13156 3.14411 3.18218 Beta virt. eigenvalues -- 3.20627 3.22450 3.22659 3.25614 3.26827 Beta virt. eigenvalues -- 3.29626 3.32105 3.32851 3.34375 3.34961 Beta virt. eigenvalues -- 3.36740 3.37181 3.40477 3.41238 3.41763 Beta virt. eigenvalues -- 3.42870 3.44929 3.46253 3.46752 3.47682 Beta virt. eigenvalues -- 3.48945 3.49381 3.51433 3.52652 3.54087 Beta virt. eigenvalues -- 3.55218 3.55982 3.56870 3.59703 3.60001 Beta virt. eigenvalues -- 3.60581 3.62471 3.64006 3.64867 3.67397 Beta virt. eigenvalues -- 3.67508 3.69707 3.70232 3.71885 3.72583 Beta virt. eigenvalues -- 3.74752 3.75590 3.76117 3.76585 3.77802 Beta virt. eigenvalues -- 3.78486 3.80860 3.81137 3.83088 3.85644 Beta virt. eigenvalues -- 3.87425 3.88815 3.89644 3.90822 3.92185 Beta virt. eigenvalues -- 3.94579 3.95958 3.97332 3.98838 4.00426 Beta virt. eigenvalues -- 4.01873 4.02871 4.04914 4.05131 4.06046 Beta virt. eigenvalues -- 4.07197 4.08813 4.09513 4.09775 4.11083 Beta virt. eigenvalues -- 4.11579 4.14230 4.15032 4.17456 4.19088 Beta virt. eigenvalues -- 4.19636 4.20927 4.22729 4.24924 4.25782 Beta virt. eigenvalues -- 4.27120 4.31144 4.32147 4.32706 4.34948 Beta virt. eigenvalues -- 4.35611 4.37187 4.38116 4.39542 4.41692 Beta virt. eigenvalues -- 4.42583 4.44889 4.45966 4.46250 4.48396 Beta virt. eigenvalues -- 4.49469 4.51272 4.52056 4.54527 4.55614 Beta virt. eigenvalues -- 4.58192 4.59469 4.60648 4.61589 4.62464 Beta virt. eigenvalues -- 4.64057 4.65331 4.65936 4.67941 4.69665 Beta virt. eigenvalues -- 4.70950 4.72411 4.73196 4.74748 4.75783 Beta virt. eigenvalues -- 4.80895 4.83300 4.85105 4.86624 4.87312 Beta virt. eigenvalues -- 4.89608 4.92496 4.94787 4.95682 4.96795 Beta virt. eigenvalues -- 4.98513 4.98992 5.00848 5.02070 5.03159 Beta virt. eigenvalues -- 5.05058 5.06306 5.06698 5.08516 5.08898 Beta virt. eigenvalues -- 5.12684 5.14723 5.15716 5.17027 5.19377 Beta virt. eigenvalues -- 5.19885 5.20924 5.22623 5.24042 5.24945 Beta virt. eigenvalues -- 5.26892 5.27918 5.29391 5.31898 5.33974 Beta virt. eigenvalues -- 5.35935 5.40831 5.41614 5.45135 5.47445 Beta virt. eigenvalues -- 5.48922 5.51138 5.53685 5.55460 5.56522 Beta virt. eigenvalues -- 5.58210 5.63004 5.63581 5.66154 5.68980 Beta virt. eigenvalues -- 5.71380 5.76983 5.78453 5.83518 5.85804 Beta virt. eigenvalues -- 5.88491 5.90926 5.93618 5.96078 5.98375 Beta virt. eigenvalues -- 5.99157 6.02945 6.03513 6.05109 6.08120 Beta virt. eigenvalues -- 6.11527 6.18895 6.21939 6.24755 6.29887 Beta virt. eigenvalues -- 6.30921 6.32957 6.34863 6.35325 6.38823 Beta virt. eigenvalues -- 6.45662 6.47654 6.49169 6.51253 6.52716 Beta virt. eigenvalues -- 6.55313 6.56430 6.58702 6.64074 6.65148 Beta virt. eigenvalues -- 6.66804 6.69290 6.70682 6.71983 6.73197 Beta virt. eigenvalues -- 6.77330 6.81964 6.86097 6.87404 6.89347 Beta virt. eigenvalues -- 6.92862 6.93514 6.99184 7.00094 7.00792 Beta virt. eigenvalues -- 7.04219 7.04843 7.10581 7.13745 7.17495 Beta virt. eigenvalues -- 7.19903 7.20866 7.25801 7.26231 7.32406 Beta virt. eigenvalues -- 7.34003 7.40952 7.48656 7.54117 7.64109 Beta virt. eigenvalues -- 7.72450 7.79326 7.85033 7.98593 8.24010 Beta virt. eigenvalues -- 8.30893 8.35114 13.49353 15.10920 15.63939 Beta virt. eigenvalues -- 15.81673 17.29163 17.51600 17.71395 18.20062 Beta virt. eigenvalues -- 19.26875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.330305 0.339775 -0.014587 0.001679 -0.003585 -0.002061 2 C 0.339775 6.480732 0.365395 0.511482 -0.428425 -0.173029 3 H -0.014587 0.365395 0.410898 -0.004582 -0.031607 -0.004303 4 H 0.001679 0.511482 -0.004582 0.403674 -0.067567 -0.026739 5 C -0.003585 -0.428425 -0.031607 -0.067567 6.494586 0.381823 6 H -0.002061 -0.173029 -0.004303 -0.026739 0.381823 0.601613 7 C 0.004314 0.082514 -0.032242 0.009887 -0.283269 -0.125424 8 H 0.006654 -0.050555 -0.033052 -0.001652 -0.016255 -0.015316 9 C 0.003294 -0.011096 0.003400 -0.001705 -0.014557 0.013177 10 H 0.001110 0.006620 -0.000466 0.000423 -0.003263 -0.042444 11 H -0.000661 0.002225 0.001651 -0.000078 -0.012556 0.007932 12 C 0.000598 -0.008565 0.000288 -0.000585 -0.010352 0.005520 13 H -0.000304 -0.001722 0.000465 -0.000070 0.015532 0.001567 14 H 0.000040 -0.000411 -0.000070 -0.000001 0.005000 0.001594 15 H 0.000202 0.000702 -0.000030 -0.000025 -0.006326 -0.001512 16 O 0.000340 0.043792 0.014436 -0.006375 -0.322860 0.016732 17 O -0.001816 0.019441 0.021742 0.005013 -0.095747 -0.000914 18 O 0.009032 -0.007432 -0.002925 -0.001604 -0.006093 0.027876 19 O -0.029116 -0.007724 0.012155 -0.000613 0.035214 0.004414 20 H 0.003411 -0.001517 0.001032 -0.000665 -0.015648 0.000084 7 8 9 10 11 12 1 H 0.004314 0.006654 0.003294 0.001110 -0.000661 0.000598 2 C 0.082514 -0.050555 -0.011096 0.006620 0.002225 -0.008565 3 H -0.032242 -0.033052 0.003400 -0.000466 0.001651 0.000288 4 H 0.009887 -0.001652 -0.001705 0.000423 -0.000078 -0.000585 5 C -0.283269 -0.016255 -0.014557 -0.003263 -0.012556 -0.010352 6 H -0.125424 -0.015316 0.013177 -0.042444 0.007932 0.005520 7 C 5.637240 0.181400 -0.139505 -0.067475 0.010936 -0.014110 8 H 0.181400 0.752217 -0.106825 0.034292 -0.012888 -0.011825 9 C -0.139505 -0.106825 5.953883 0.438876 0.403800 -0.016153 10 H -0.067475 0.034292 0.438876 0.536969 -0.049581 -0.044985 11 H 0.010936 -0.012888 0.403800 -0.049581 0.396536 -0.030775 12 C -0.014110 -0.011825 -0.016153 -0.044985 -0.030775 5.972646 13 H -0.007223 -0.012311 0.016399 -0.004746 -0.001016 0.374601 14 H -0.010492 -0.006735 0.021540 -0.018057 0.006848 0.380367 15 H 0.001642 -0.001322 -0.035410 0.010058 -0.008239 0.424271 16 O 0.076231 -0.009179 0.023572 0.000165 -0.017872 0.006937 17 O -0.027865 -0.010486 0.013879 -0.002032 0.007660 -0.002507 18 O -0.072583 -0.101813 0.029372 -0.001167 -0.001885 0.000894 19 O -0.156789 0.050786 0.003459 0.001816 -0.004321 -0.000002 20 H 0.005259 0.016540 -0.003030 -0.001654 0.000695 0.004583 13 14 15 16 17 18 1 H -0.000304 0.000040 0.000202 0.000340 -0.001816 0.009032 2 C -0.001722 -0.000411 0.000702 0.043792 0.019441 -0.007432 3 H 0.000465 -0.000070 -0.000030 0.014436 0.021742 -0.002925 4 H -0.000070 -0.000001 -0.000025 -0.006375 0.005013 -0.001604 5 C 0.015532 0.005000 -0.006326 -0.322860 -0.095747 -0.006093 6 H 0.001567 0.001594 -0.001512 0.016732 -0.000914 0.027876 7 C -0.007223 -0.010492 0.001642 0.076231 -0.027865 -0.072583 8 H -0.012311 -0.006735 -0.001322 -0.009179 -0.010486 -0.101813 9 C 0.016399 0.021540 -0.035410 0.023572 0.013879 0.029372 10 H -0.004746 -0.018057 0.010058 0.000165 -0.002032 -0.001167 11 H -0.001016 0.006848 -0.008239 -0.017872 0.007660 -0.001885 12 C 0.374601 0.380367 0.424271 0.006937 -0.002507 0.000894 13 H 0.363973 0.011903 -0.005539 -0.001286 -0.000615 -0.001270 14 H 0.011903 0.356396 -0.012626 -0.000145 0.000151 -0.010307 15 H -0.005539 -0.012626 0.371614 0.000842 -0.000015 0.002167 16 O -0.001286 -0.000145 0.000842 8.728023 -0.298873 0.010244 17 O -0.000615 0.000151 -0.000015 -0.298873 8.762803 0.009897 18 O -0.001270 -0.010307 0.002167 0.010244 0.009897 8.802240 19 O -0.001550 -0.001459 0.000491 -0.002055 0.000338 -0.202038 20 H -0.001122 0.002189 -0.000002 0.000061 -0.000289 0.011570 19 20 1 H -0.029116 0.003411 2 C -0.007724 -0.001517 3 H 0.012155 0.001032 4 H -0.000613 -0.000665 5 C 0.035214 -0.015648 6 H 0.004414 0.000084 7 C -0.156789 0.005259 8 H 0.050786 0.016540 9 C 0.003459 -0.003030 10 H 0.001816 -0.001654 11 H -0.004321 0.000695 12 C -0.000002 0.004583 13 H -0.001550 -0.001122 14 H -0.001459 0.002189 15 H 0.000491 -0.000002 16 O -0.002055 0.000061 17 O 0.000338 -0.000289 18 O -0.202038 0.011570 19 O 8.488834 0.102310 20 H 0.102310 0.745862 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005455 0.002006 -0.000882 -0.003685 0.000931 0.000786 2 C 0.002006 -0.008844 -0.010354 0.000452 0.022978 -0.001508 3 H -0.000882 -0.010354 -0.002398 0.000368 0.010817 0.000104 4 H -0.003685 0.000452 0.000368 0.004654 -0.002490 -0.001179 5 C 0.000931 0.022978 0.010817 -0.002490 -0.049208 -0.005535 6 H 0.000786 -0.001508 0.000104 -0.001179 -0.005535 0.003424 7 C -0.007242 0.004879 0.005755 0.002492 0.011345 -0.000025 8 H 0.003155 0.004714 -0.003067 -0.000510 -0.010909 0.000270 9 C 0.000507 0.001325 -0.000142 -0.000081 -0.007388 -0.000702 10 H 0.000431 -0.000352 -0.000344 -0.000084 -0.004330 -0.000874 11 H -0.000108 0.000211 0.000095 0.000042 0.002953 0.000344 12 C -0.000013 0.000882 0.000108 0.000014 0.000606 0.000399 13 H -0.000024 -0.000158 -0.000007 -0.000002 -0.001060 -0.000078 14 H 0.000005 0.000028 0.000018 -0.000005 -0.000212 0.000057 15 H -0.000007 0.000079 0.000017 0.000007 0.000291 0.000039 16 O -0.001553 -0.012143 0.000355 0.001358 -0.004080 0.005034 17 O 0.003011 -0.003854 -0.006818 -0.002858 0.019444 0.001063 18 O -0.003252 0.004140 0.003227 0.000673 0.002852 0.001061 19 O 0.000587 -0.000408 -0.000762 -0.000079 -0.000604 -0.000160 20 H 0.000023 -0.000205 -0.000054 -0.000018 0.000031 -0.000014 7 8 9 10 11 12 1 H -0.007242 0.003155 0.000507 0.000431 -0.000108 -0.000013 2 C 0.004879 0.004714 0.001325 -0.000352 0.000211 0.000882 3 H 0.005755 -0.003067 -0.000142 -0.000344 0.000095 0.000108 4 H 0.002492 -0.000510 -0.000081 -0.000084 0.000042 0.000014 5 C 0.011345 -0.010909 -0.007388 -0.004330 0.002953 0.000606 6 H -0.000025 0.000270 -0.000702 -0.000874 0.000344 0.000399 7 C 0.025514 -0.022354 0.001615 -0.002940 0.001584 -0.002025 8 H -0.022354 0.032597 0.007442 0.006030 -0.003957 -0.001524 9 C 0.001615 0.007442 -0.002639 0.001270 -0.001370 0.004091 10 H -0.002940 0.006030 0.001270 0.012539 -0.005157 -0.001353 11 H 0.001584 -0.003957 -0.001370 -0.005157 0.003847 0.000762 12 C -0.002025 -0.001524 0.004091 -0.001353 0.000762 -0.004529 13 H 0.001612 0.001261 -0.001621 0.000269 -0.000262 0.001250 14 H 0.001519 -0.000054 -0.001212 -0.001132 0.000406 0.000305 15 H -0.001031 -0.000386 0.001016 -0.000167 0.000187 -0.000346 16 O -0.000417 0.008756 0.001791 0.004985 -0.008325 0.000723 17 O -0.003567 -0.009347 0.001370 -0.001449 0.003853 -0.001984 18 O 0.000274 -0.015568 -0.002609 -0.006087 0.002508 0.000591 19 O 0.000316 0.000845 -0.000016 -0.000087 0.000010 0.000042 20 H 0.000334 0.000195 0.000022 0.000002 0.000004 0.000066 13 14 15 16 17 18 1 H -0.000024 0.000005 -0.000007 -0.001553 0.003011 -0.003252 2 C -0.000158 0.000028 0.000079 -0.012143 -0.003854 0.004140 3 H -0.000007 0.000018 0.000017 0.000355 -0.006818 0.003227 4 H -0.000002 -0.000005 0.000007 0.001358 -0.002858 0.000673 5 C -0.001060 -0.000212 0.000291 -0.004080 0.019444 0.002852 6 H -0.000078 0.000057 0.000039 0.005034 0.001063 0.001061 7 C 0.001612 0.001519 -0.001031 -0.000417 -0.003567 0.000274 8 H 0.001261 -0.000054 -0.000386 0.008756 -0.009347 -0.015568 9 C -0.001621 -0.001212 0.001016 0.001791 0.001370 -0.002609 10 H 0.000269 -0.001132 -0.000167 0.004985 -0.001449 -0.006087 11 H -0.000262 0.000406 0.000187 -0.008325 0.003853 0.002508 12 C 0.001250 0.000305 -0.000346 0.000723 -0.001984 0.000591 13 H 0.000133 -0.000790 0.000360 0.000371 0.000141 -0.000585 14 H -0.000790 0.000524 0.000215 -0.000089 0.000088 0.000427 15 H 0.000360 0.000215 -0.000400 -0.000086 -0.000036 0.000225 16 O 0.000371 -0.000089 -0.000086 0.468491 -0.168277 -0.003861 17 O 0.000141 0.000088 -0.000036 -0.168277 0.868451 0.002139 18 O -0.000585 0.000427 0.000225 -0.003861 0.002139 0.015896 19 O -0.000052 -0.000015 0.000012 0.000021 0.000051 0.000308 20 H -0.000029 -0.000002 0.000011 0.000005 0.000017 -0.000434 19 20 1 H 0.000587 0.000023 2 C -0.000408 -0.000205 3 H -0.000762 -0.000054 4 H -0.000079 -0.000018 5 C -0.000604 0.000031 6 H -0.000160 -0.000014 7 C 0.000316 0.000334 8 H 0.000845 0.000195 9 C -0.000016 0.000022 10 H -0.000087 0.000002 11 H 0.000010 0.000004 12 C 0.000042 0.000066 13 H -0.000052 -0.000029 14 H -0.000015 -0.000002 15 H 0.000012 0.000011 16 O 0.000021 0.000005 17 O 0.000051 0.000017 18 O 0.000308 -0.000434 19 O -0.000047 -0.000041 20 H -0.000041 0.000139 Mulliken charges and spin densities: 1 2 1 H 0.351375 0.000132 2 C -1.162202 0.003866 3 H 0.292402 -0.003965 4 H 0.180104 -0.000932 5 C 0.385954 -0.013568 6 H 0.329409 0.002504 7 C 0.927553 0.017639 8 H 0.348325 -0.002412 9 C -0.596370 0.002669 10 H 0.205543 0.001172 11 H 0.301588 -0.002374 12 C -1.030848 -0.001937 13 H 0.254332 0.000728 14 H 0.274273 0.000082 15 H 0.259057 -0.000001 16 O -0.262732 0.293061 17 O -0.399766 0.701437 18 O -0.494176 0.001926 19 O -0.294152 -0.000079 20 H 0.130331 0.000052 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.338321 -0.000898 5 C 0.715363 -0.011063 7 C 1.275878 0.015227 9 C -0.089239 0.001467 12 C -0.243185 -0.001129 16 O -0.262732 0.293061 17 O -0.399766 0.701437 18 O -0.494176 0.001926 19 O -0.163821 -0.000027 Electronic spatial extent (au): = 1356.0763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9522 Y= 0.7704 Z= -0.3001 Tot= 2.1200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2501 YY= -57.5070 ZZ= -53.3157 XY= -3.1453 XZ= 5.0416 YZ= 3.8658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7742 YY= -2.4827 ZZ= 1.7085 XY= -3.1453 XZ= 5.0416 YZ= 3.8658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5310 YYY= 6.4786 ZZZ= 2.8262 XYY= 11.0898 XXY= 15.5528 XXZ= 0.8466 XZZ= 1.8596 YZZ= 5.6372 YYZ= 5.2273 XYZ= 5.0459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.4067 YYYY= -612.3787 ZZZZ= -167.6083 XXXY= 25.8077 XXXZ= 10.6077 YYYX= 32.3985 YYYZ= 18.6417 ZZZX= 2.6665 ZZZY= 7.6502 XXYY= -244.9461 XXZZ= -179.9812 YYZZ= -125.6036 XXYZ= 19.1159 YYXZ= 16.0056 ZZXY= 11.5486 N-N= 5.069198869506D+02 E-N=-2.180794033979D+03 KE= 4.950148591375D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00042 -1.89733 -0.67702 -0.63288 2 C(13) 0.00343 3.85287 1.37480 1.28518 3 H(1) -0.00006 -0.25622 -0.09143 -0.08547 4 H(1) -0.00029 -1.28057 -0.45694 -0.42715 5 C(13) -0.01005 -11.29309 -4.02966 -3.76697 6 H(1) -0.00035 -1.56394 -0.55805 -0.52167 7 C(13) 0.00336 3.77297 1.34629 1.25853 8 H(1) 0.00019 0.85074 0.30356 0.28378 9 C(13) -0.00041 -0.46283 -0.16515 -0.15438 10 H(1) 0.00006 0.26866 0.09586 0.08961 11 H(1) 0.00004 0.18585 0.06631 0.06199 12 C(13) -0.00006 -0.07221 -0.02576 -0.02409 13 H(1) 0.00000 0.00130 0.00047 0.00044 14 H(1) 0.00006 0.25147 0.08973 0.08388 15 H(1) 0.00004 0.19158 0.06836 0.06391 16 O(17) 0.04068 -24.66293 -8.80034 -8.22667 17 O(17) 0.03988 -24.17216 -8.62523 -8.06297 18 O(17) 0.00028 -0.17259 -0.06159 -0.05757 19 O(17) 0.00019 -0.11363 -0.04055 -0.03790 20 H(1) 0.00002 0.09904 0.03534 0.03304 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002986 0.005193 -0.002207 2 Atom -0.010899 0.018708 -0.007809 3 Atom -0.008009 0.013256 -0.005248 4 Atom -0.002572 0.005779 -0.003207 5 Atom -0.003518 0.007421 -0.003903 6 Atom -0.004099 -0.001141 0.005240 7 Atom 0.013478 -0.012265 -0.001213 8 Atom 0.007260 -0.002254 -0.005006 9 Atom 0.006466 -0.003149 -0.003316 10 Atom 0.002891 -0.002509 -0.000382 11 Atom 0.009803 -0.005378 -0.004424 12 Atom 0.003336 -0.001672 -0.001664 13 Atom 0.003555 -0.001884 -0.001672 14 Atom 0.002144 -0.001035 -0.001109 15 Atom 0.002054 -0.001034 -0.001020 16 Atom 1.145409 -0.322352 -0.823058 17 Atom 2.098548 -0.636318 -1.462230 18 Atom 0.008660 -0.005396 -0.003264 19 Atom -0.000109 0.001476 -0.001366 20 Atom 0.000349 0.000736 -0.001085 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001309 -0.000977 -0.002706 2 Atom -0.008679 -0.005367 0.005067 3 Atom -0.000468 -0.000271 0.000373 4 Atom -0.005266 0.002546 -0.005107 5 Atom 0.008373 -0.005155 -0.008729 6 Atom 0.004216 -0.006621 -0.010407 7 Atom 0.008366 0.014615 -0.002238 8 Atom 0.010390 0.001501 0.001492 9 Atom 0.001041 -0.003152 -0.000402 10 Atom 0.000535 -0.003343 -0.000215 11 Atom -0.005169 -0.004886 0.001477 12 Atom -0.000043 -0.000353 -0.000048 13 Atom -0.000247 0.000868 -0.000089 14 Atom 0.000575 -0.000234 -0.000057 15 Atom -0.000549 -0.000456 0.000071 16 Atom -0.936636 0.252333 -0.144560 17 Atom -1.742023 0.467357 -0.217762 18 Atom -0.002036 0.008148 -0.000719 19 Atom 0.002985 0.000379 0.000193 20 Atom 0.001695 0.000223 0.000309 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.968 -0.702 -0.656 0.7474 0.0903 0.6582 1 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 -0.6437 0.3435 0.6838 Bcc 0.0063 3.380 1.206 1.127 0.1643 0.9348 -0.3149 Baa -0.0155 -2.080 -0.742 -0.694 0.8533 0.1422 0.5018 2 C(13) Bbb -0.0069 -0.925 -0.330 -0.309 -0.4413 -0.3158 0.8399 Bcc 0.0224 3.005 1.072 1.002 -0.2779 0.9381 0.2068 Baa -0.0080 -4.292 -1.531 -1.432 0.9954 0.0202 0.0939 3 H(1) Bbb -0.0052 -2.791 -0.996 -0.931 -0.0935 -0.0224 0.9954 Bcc 0.0133 7.083 2.527 2.363 -0.0222 0.9995 0.0205 Baa -0.0056 -2.968 -1.059 -0.990 -0.2933 0.2760 0.9153 4 H(1) Bbb -0.0051 -2.725 -0.972 -0.909 0.8665 0.4813 0.1325 Bcc 0.0107 5.693 2.031 1.899 -0.4040 0.8320 -0.3803 Baa -0.0090 -1.203 -0.429 -0.401 0.5011 0.1933 0.8435 5 C(13) Bbb -0.0079 -1.063 -0.379 -0.355 0.7489 -0.5854 -0.3107 Bcc 0.0169 2.266 0.809 0.756 0.4337 0.7874 -0.4381 Baa -0.0090 -4.791 -1.709 -1.598 0.2527 0.7209 0.6453 6 H(1) Bbb -0.0070 -3.740 -1.335 -1.248 0.8967 -0.4250 0.1236 Bcc 0.0160 8.531 3.044 2.846 -0.3634 -0.5474 0.7539 Baa -0.0181 -2.434 -0.869 -0.812 -0.4214 0.7776 0.4666 7 C(13) Bbb -0.0054 -0.721 -0.257 -0.240 -0.3021 -0.6055 0.7362 Bcc 0.0235 3.155 1.126 1.052 0.8551 0.1693 0.4901 Baa -0.0090 -4.790 -1.709 -1.598 -0.5277 0.8414 -0.1167 8 H(1) Bbb -0.0052 -2.762 -0.986 -0.921 -0.1533 0.0408 0.9873 Bcc 0.0142 7.552 2.695 2.519 0.8355 0.5389 0.1074 Baa -0.0043 -0.571 -0.204 -0.190 0.2727 0.0921 0.9577 9 C(13) Bbb -0.0033 -0.437 -0.156 -0.146 -0.1253 0.9903 -0.0596 Bcc 0.0075 1.008 0.360 0.336 0.9539 0.1038 -0.2816 Baa -0.0026 -1.397 -0.499 -0.466 -0.3453 0.8310 -0.4362 10 H(1) Bbb -0.0024 -1.281 -0.457 -0.427 0.4051 0.5512 0.7294 Bcc 0.0050 2.678 0.956 0.893 0.8466 0.0752 -0.5270 Baa -0.0070 -3.720 -1.327 -1.241 0.3010 0.9533 0.0248 11 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 0.2625 -0.1078 0.9589 Bcc 0.0129 6.883 2.456 2.296 0.9168 -0.2821 -0.2826 Baa -0.0017 -0.232 -0.083 -0.078 0.0586 0.6459 0.7612 12 C(13) Bbb -0.0016 -0.219 -0.078 -0.073 -0.0392 0.7634 -0.6447 Bcc 0.0034 0.451 0.161 0.150 0.9975 -0.0079 -0.0700 Baa -0.0019 -1.023 -0.365 -0.341 -0.0248 0.9094 0.4151 13 H(1) Bbb -0.0018 -0.955 -0.341 -0.319 -0.1646 -0.4133 0.8956 Bcc 0.0037 1.978 0.706 0.660 0.9861 -0.0461 0.1599 Baa -0.0011 -0.612 -0.218 -0.204 -0.0995 0.8066 0.5826 14 H(1) Bbb -0.0011 -0.595 -0.212 -0.198 0.1579 -0.5653 0.8096 Bcc 0.0023 1.207 0.431 0.403 0.9824 0.1725 -0.0712 Baa -0.0011 -0.603 -0.215 -0.201 0.1899 0.9686 0.1606 15 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.1097 -0.1835 0.9769 Bcc 0.0022 1.182 0.422 0.394 0.9756 -0.1679 -0.1411 Baa -0.8618 62.359 22.251 20.801 -0.0034 0.2533 0.9674 16 O(17) Bbb -0.7739 55.997 19.981 18.679 0.4511 0.8638 -0.2246 Bcc 1.6357 -118.356 -42.232 -39.479 0.8925 -0.4356 0.1172 Baa -1.5235 110.241 39.337 36.773 -0.1917 -0.1379 0.9717 17 O(17) Bbb -1.4817 107.214 38.257 35.763 0.4062 0.8902 0.2065 Bcc 3.0052 -217.456 -77.594 -72.535 0.8935 -0.4343 0.1146 Baa -0.0074 0.538 0.192 0.180 -0.4615 -0.1523 0.8740 18 O(17) Bbb -0.0056 0.405 0.145 0.135 0.0326 0.9816 0.1883 Bcc 0.0130 -0.944 -0.337 -0.315 0.8865 -0.1153 0.4480 Baa -0.0024 0.176 0.063 0.059 0.7873 -0.5921 -0.1721 19 O(17) Bbb -0.0014 0.099 0.035 0.033 0.0919 -0.1634 0.9823 Bcc 0.0038 -0.275 -0.098 -0.092 0.6097 0.7891 0.0742 Baa -0.0012 -0.634 -0.226 -0.212 -0.5869 0.6036 -0.5396 20 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 -0.4679 0.2911 0.8345 Bcc 0.0023 1.223 0.436 0.408 0.6607 0.7423 0.1116 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.445298 41,2.0969473149,-0.6593076667\C,-1.8852335519,1.1795795599,-0.27594426 93\H,-1.9942076546,1.2723012115,0.8022440218\H,-2.8684440752,1.0466580 268,-0.7253513389\C,-1.0000737479,0.0062416915,-0.6271035051\H,-0.9090 98602,-0.0974885856,-1.7094321793\C,0.4041804694,0.0249125633,-0.00854 75211\H,0.3124461604,-0.0156220106,1.0789981623\C,1.2768643472,-1.1144 419565,-0.5148587011\H,1.4701737569,-0.9526028072,-1.5783287706\H,0.70 43098241,-2.0387507685,-0.4369265683\C,2.5877026483,-1.2445641309,0.24 75661755\H,2.40450599,-1.4473763409,1.3038463457\H,3.1779302193,-0.331 9312711,0.1728084616\H,3.1864665813,-2.0634310741,-0.1491500266\O,-1.6 545029853,-1.246175361,-0.2567420565\O,-1.8675210573,-1.3356392605,1.0 243983249\O,1.0809852438,1.2231812004,-0.3709976385\O,0.7427696904,2.2 605570137,0.5457056817\H,1.5660641529,2.3483949848,1.0367890684\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8612848\S2=0.75463\S2-1=0.\S2A=0 .750014\RMSD=1.783e-09\RMSF=8.532e-06\Dipole=0.7656551,0.3094779,-0.11 70147\Quadrupole=0.5967396,-1.8687076,1.2719681,-2.3129887,3.7283634,2 .9105889\PG=C01 [X(C5H11O4)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 2 days 15 hours 45 minutes 20.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:35:00 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: "23-hp-rs-avtz-16ooh-p19.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.44529841,2.0969473149,-0.6593076667 C,0,-1.8852335519,1.1795795599,-0.2759442693 H,0,-1.9942076546,1.2723012115,0.8022440218 H,0,-2.8684440752,1.0466580268,-0.7253513389 C,0,-1.0000737479,0.0062416915,-0.6271035051 H,0,-0.909098602,-0.0974885856,-1.7094321793 C,0,0.4041804694,0.0249125633,-0.0085475211 H,0,0.3124461604,-0.0156220106,1.0789981623 C,0,1.2768643472,-1.1144419565,-0.5148587011 H,0,1.4701737569,-0.9526028072,-1.5783287706 H,0,0.7043098241,-2.0387507685,-0.4369265683 C,0,2.5877026483,-1.2445641309,0.2475661755 H,0,2.40450599,-1.4473763409,1.3038463457 H,0,3.1779302193,-0.3319312711,0.1728084616 H,0,3.1864665813,-2.0634310741,-0.1491500266 O,0,-1.6545029853,-1.246175361,-0.2567420565 O,0,-1.8675210573,-1.3356392605,1.0243983249 O,0,1.0809852438,1.2231812004,-0.3709976385 O,0,0.7427696904,2.2605570137,0.5457056817 H,0,1.5660641529,2.3483949848,1.0367890684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5346 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4608 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5219 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4231 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.522 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3018 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4251 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5512 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8293 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.645 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2069 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8083 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7625 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.6816 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.6518 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 110.1428 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.9476 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.9665 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.5531 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.909 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.4283 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.0462 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5892 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.9538 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.8385 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.3176 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.0495 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.0304 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7398 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3499 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1248 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.8697 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.1379 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.8096 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2473 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.7676 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8764 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.4408 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 109.647 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.0461 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.3812 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 63.1116 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -173.3763 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.8141 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.6931 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 66.8191 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.117 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.3902 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.8781 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 62.6293 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -174.4462 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -56.742 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -171.9836 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -49.0591 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 68.6451 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -61.7127 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 61.2117 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 178.916 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -62.3545 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -179.8888 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 65.1979 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 66.6027 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -48.6738 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -170.7972 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -171.4216 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 73.3019 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -48.8214 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -53.5666 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -168.8431 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 69.0335 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 85.8333 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -33.5107 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -152.4529 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.8722 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.571 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -179.506 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.6675 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 61.8893 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -58.0457 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.081 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.4758 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.5408 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) 108.2335 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.445298 2.096947 -0.659308 2 6 0 -1.885234 1.179580 -0.275944 3 1 0 -1.994208 1.272301 0.802244 4 1 0 -2.868444 1.046658 -0.725351 5 6 0 -1.000074 0.006242 -0.627104 6 1 0 -0.909099 -0.097489 -1.709432 7 6 0 0.404180 0.024913 -0.008548 8 1 0 0.312446 -0.015622 1.078998 9 6 0 1.276864 -1.114442 -0.514859 10 1 0 1.470174 -0.952603 -1.578329 11 1 0 0.704310 -2.038751 -0.436927 12 6 0 2.587703 -1.244564 0.247566 13 1 0 2.404506 -1.447376 1.303846 14 1 0 3.177930 -0.331931 0.172808 15 1 0 3.186467 -2.063431 -0.149150 16 8 0 -1.654503 -1.246175 -0.256742 17 8 0 -1.867521 -1.335639 1.024398 18 8 0 1.080985 1.223181 -0.370998 19 8 0 0.742770 2.260557 0.545706 20 1 0 1.566064 2.348395 1.036789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087232 0.000000 3 H 1.765638 1.087641 0.000000 4 H 1.769975 1.089191 1.774472 0.000000 5 C 2.137829 1.511139 2.152729 2.140777 0.000000 6 H 2.491148 2.153748 3.059788 2.473160 1.091087 7 C 2.852611 2.578017 2.822344 3.502548 1.534565 8 H 3.251818 2.845026 2.656312 3.808173 2.152666 9 C 4.212369 3.913883 4.258076 4.679556 2.540271 10 H 4.317908 4.183439 4.755971 4.852651 2.815375 11 H 4.666291 4.133921 4.447539 4.729430 2.668911 12 C 5.315375 5.114459 5.257013 5.997150 3.898936 13 H 5.589025 5.272428 5.195857 6.175909 4.175253 14 H 5.288299 5.302987 5.451675 6.266246 4.267310 15 H 6.246780 6.021240 6.234713 6.831296 4.694582 16 O 3.373766 2.436779 2.753103 2.636348 1.460820 17 O 3.846529 2.831524 2.620449 3.120707 2.297949 18 O 2.688624 2.968062 3.291766 3.969221 2.424322 19 O 2.503291 2.958044 2.921217 4.016217 3.081383 20 H 3.465296 3.873094 3.726731 4.946162 3.852179 6 7 8 9 10 6 H 0.000000 7 C 2.152369 0.000000 8 H 3.045360 1.092160 0.000000 9 C 2.690657 1.521860 2.162842 0.000000 10 H 2.531668 2.134500 3.046252 1.092945 0.000000 11 H 2.826810 2.128918 2.558248 1.090064 1.751874 12 C 4.168122 2.538688 2.716316 1.522012 2.160557 13 H 4.677822 2.809148 2.545033 2.165666 3.069969 14 H 4.505729 2.802484 3.021958 2.167778 2.523519 15 H 4.803443 3.481675 3.736558 2.163540 2.494424 16 O 1.996351 2.432168 2.677191 2.945657 3.405346 17 O 3.150463 2.842306 2.549055 3.507905 4.249837 18 O 2.737884 1.423124 2.056155 2.350223 2.518562 19 O 3.657143 2.328078 2.377093 3.577803 3.919826 20 H 4.432889 2.800227 2.676176 3.805586 4.212437 11 12 13 14 15 11 H 0.000000 12 C 2.155558 0.000000 13 H 2.504133 1.091064 0.000000 14 H 3.066563 1.089429 1.766819 0.000000 15 H 2.498905 1.089241 1.761302 1.761199 0.000000 16 O 2.494923 4.272077 4.353329 4.936878 4.910649 17 O 3.040419 4.523359 4.282615 5.214328 5.239245 18 O 3.284270 2.956786 3.418872 2.666698 3.909487 19 O 4.410339 3.972221 4.133390 3.576319 5.015112 20 H 4.707601 3.817849 3.896432 3.244799 4.847305 16 17 18 19 20 16 O 0.000000 17 O 1.301807 0.000000 18 O 3.686960 4.145887 0.000000 19 O 4.322963 4.469384 1.425091 0.000000 20 H 4.996620 5.036047 1.866352 0.962649 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 -1.432919 2.109665 -0.643516 2 6 0 -1.879891 1.195003 -0.261832 3 1 0 -1.985218 1.285312 0.816923 4 1 0 -2.865407 1.072120 -0.709042 5 6 0 -1.005999 0.015042 -0.618968 6 1 0 -0.918777 -0.086105 -1.701850 7 6 0 0.399983 0.019455 -0.004081 8 1 0 0.310748 -0.023667 1.083573 9 6 0 1.261291 -1.125931 -0.516229 10 1 0 1.453226 -0.962477 -1.579701 11 1 0 0.680844 -2.045417 -0.439644 12 6 0 2.572931 -1.269933 0.242313 13 1 0 2.390730 -1.474425 1.298441 14 1 0 3.170956 -0.362288 0.168819 15 1 0 3.163434 -2.092783 -0.158523 16 8 0 -1.670433 -1.232732 -0.250755 17 8 0 -1.880869 -1.324320 1.030662 18 8 0 1.086337 1.212861 -0.364610 19 8 0 0.759654 2.250300 0.556196 20 1 0 1.584974 2.329375 1.045365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8357433 1.3312701 0.8962910 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 506.9319034968 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 = 506.9198869506 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p19.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) = -497.861284819 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0058 = 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 0.95185022D+02 **** Warning!!: The largest beta MO coefficient is 0.94254112D+02 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= 6.38D+01 1.41D+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= 1.14D+01 4.93D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.93D-01 1.45D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-02 1.48D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-04 1.23D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.02D-06 1.08D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-08 9.11D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-10 8.92D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.35D-12 9.51D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.49D-14 1.10D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.88D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 82.57 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 -- -19.37441 -19.32613 -19.32264 -19.32182 -10.35743 Alpha occ. eigenvalues -- -10.35368 -10.29558 -10.28214 -10.28133 -1.30889 Alpha occ. eigenvalues -- -1.24893 -1.03788 -0.98777 -0.88877 -0.85811 Alpha occ. eigenvalues -- -0.79149 -0.71327 -0.69158 -0.65207 -0.62704 Alpha occ. eigenvalues -- -0.60052 -0.59173 -0.57109 -0.54486 -0.53400 Alpha occ. eigenvalues -- -0.52650 -0.50087 -0.48474 -0.48003 -0.45467 Alpha occ. eigenvalues -- -0.44678 -0.43895 -0.42803 -0.40263 -0.38222 Alpha occ. eigenvalues -- -0.36726 -0.35257 Alpha virt. eigenvalues -- 0.02827 0.03439 0.03621 0.04466 0.05297 Alpha virt. eigenvalues -- 0.05462 0.06020 0.06238 0.07079 0.07772 Alpha virt. eigenvalues -- 0.08223 0.09416 0.09986 0.10331 0.11114 Alpha virt. eigenvalues -- 0.11788 0.12004 0.12734 0.12928 0.13387 Alpha virt. eigenvalues -- 0.13674 0.13851 0.14216 0.14739 0.15485 Alpha virt. eigenvalues -- 0.15972 0.16231 0.16628 0.17616 0.17753 Alpha virt. eigenvalues -- 0.18373 0.18857 0.19951 0.20418 0.20590 Alpha virt. eigenvalues -- 0.21198 0.21510 0.21990 0.22934 0.23695 Alpha virt. eigenvalues -- 0.23921 0.24342 0.24521 0.25027 0.25238 Alpha virt. eigenvalues -- 0.25646 0.26286 0.26819 0.27515 0.27944 Alpha virt. eigenvalues -- 0.28845 0.28935 0.29354 0.29992 0.30841 Alpha virt. eigenvalues -- 0.31242 0.31678 0.32049 0.32763 0.33802 Alpha virt. eigenvalues -- 0.33965 0.34138 0.34718 0.35153 0.35971 Alpha virt. eigenvalues -- 0.36241 0.36666 0.37381 0.37679 0.38120 Alpha virt. eigenvalues -- 0.38479 0.38972 0.39272 0.40037 0.40197 Alpha virt. eigenvalues -- 0.40786 0.41155 0.41571 0.41693 0.42249 Alpha virt. eigenvalues -- 0.43271 0.43625 0.43763 0.44396 0.44861 Alpha virt. eigenvalues -- 0.45232 0.45456 0.45812 0.46731 0.47103 Alpha virt. eigenvalues -- 0.47679 0.47837 0.49294 0.49358 0.50039 Alpha virt. eigenvalues -- 0.50603 0.51170 0.51340 0.51811 0.52813 Alpha virt. eigenvalues -- 0.53583 0.54061 0.54267 0.54987 0.55679 Alpha virt. eigenvalues -- 0.56429 0.56583 0.56876 0.57485 0.57845 Alpha virt. eigenvalues -- 0.58346 0.58887 0.59246 0.59636 0.60923 Alpha virt. eigenvalues -- 0.62232 0.62764 0.63251 0.64048 0.65498 Alpha virt. eigenvalues -- 0.66162 0.66935 0.67455 0.68365 0.69701 Alpha virt. eigenvalues -- 0.70594 0.71353 0.72162 0.72996 0.73239 Alpha virt. eigenvalues -- 0.73717 0.74637 0.75064 0.75784 0.76530 Alpha virt. eigenvalues -- 0.76835 0.78011 0.78844 0.79513 0.80308 Alpha virt. eigenvalues -- 0.80629 0.80868 0.81738 0.82420 0.82782 Alpha virt. eigenvalues -- 0.83742 0.84288 0.85037 0.85429 0.86028 Alpha virt. eigenvalues -- 0.86205 0.86633 0.87851 0.87986 0.88907 Alpha virt. eigenvalues -- 0.89764 0.90165 0.91150 0.91556 0.91953 Alpha virt. eigenvalues -- 0.92859 0.93027 0.93396 0.94628 0.94706 Alpha virt. eigenvalues -- 0.95413 0.96185 0.96780 0.97101 0.97716 Alpha virt. eigenvalues -- 0.98392 0.98985 0.99825 1.00542 1.00768 Alpha virt. eigenvalues -- 1.02305 1.03146 1.03948 1.04431 1.04874 Alpha virt. eigenvalues -- 1.05505 1.06021 1.06597 1.07103 1.07749 Alpha virt. eigenvalues -- 1.08572 1.09628 1.10076 1.10384 1.10905 Alpha virt. eigenvalues -- 1.11202 1.12220 1.13359 1.13974 1.14284 Alpha virt. eigenvalues -- 1.15126 1.15502 1.17115 1.17652 1.18234 Alpha virt. eigenvalues -- 1.18723 1.19899 1.20317 1.20742 1.21527 Alpha virt. eigenvalues -- 1.22905 1.23652 1.23972 1.24915 1.25649 Alpha virt. eigenvalues -- 1.26482 1.27677 1.28486 1.28857 1.29693 Alpha virt. eigenvalues -- 1.31320 1.31906 1.32806 1.33496 1.34965 Alpha virt. eigenvalues -- 1.35580 1.35986 1.36616 1.37324 1.37691 Alpha virt. eigenvalues -- 1.38904 1.39136 1.40700 1.41178 1.41664 Alpha virt. eigenvalues -- 1.43081 1.44533 1.44755 1.45697 1.46260 Alpha virt. eigenvalues -- 1.46881 1.48287 1.48670 1.49678 1.50455 Alpha virt. eigenvalues -- 1.51474 1.52075 1.53117 1.53743 1.54103 Alpha virt. eigenvalues -- 1.54235 1.55519 1.55843 1.56550 1.57014 Alpha virt. eigenvalues -- 1.58081 1.59391 1.60073 1.60748 1.61240 Alpha virt. eigenvalues -- 1.62010 1.62380 1.63527 1.63917 1.65189 Alpha virt. eigenvalues -- 1.65407 1.66345 1.66994 1.68189 1.69223 Alpha virt. eigenvalues -- 1.70132 1.70335 1.70851 1.73017 1.73297 Alpha virt. eigenvalues -- 1.73622 1.73985 1.75566 1.75750 1.76006 Alpha virt. eigenvalues -- 1.77338 1.78077 1.79804 1.80502 1.81203 Alpha virt. eigenvalues -- 1.82018 1.83399 1.84075 1.85270 1.86128 Alpha virt. eigenvalues -- 1.86823 1.87063 1.87892 1.88592 1.88835 Alpha virt. eigenvalues -- 1.90223 1.91502 1.91890 1.93392 1.94484 Alpha virt. eigenvalues -- 1.95017 1.96466 1.97154 1.99088 1.99617 Alpha virt. eigenvalues -- 2.01908 2.02234 2.03043 2.04565 2.05596 Alpha virt. eigenvalues -- 2.07625 2.08013 2.08912 2.09860 2.10364 Alpha virt. eigenvalues -- 2.11334 2.12386 2.13071 2.13803 2.14423 Alpha virt. eigenvalues -- 2.15799 2.16418 2.17273 2.18506 2.19290 Alpha virt. eigenvalues -- 2.20078 2.20670 2.21245 2.23848 2.24187 Alpha virt. eigenvalues -- 2.25365 2.26353 2.27045 2.28487 2.29641 Alpha virt. eigenvalues -- 2.30790 2.32085 2.32450 2.33588 2.35055 Alpha virt. eigenvalues -- 2.36875 2.37655 2.39004 2.40754 2.42089 Alpha virt. eigenvalues -- 2.44400 2.45531 2.46143 2.47387 2.48343 Alpha virt. eigenvalues -- 2.50450 2.52185 2.53443 2.55809 2.57234 Alpha virt. eigenvalues -- 2.58943 2.60855 2.62075 2.63114 2.65058 Alpha virt. eigenvalues -- 2.68071 2.68611 2.69445 2.70912 2.72218 Alpha virt. eigenvalues -- 2.73058 2.75438 2.76324 2.80529 2.81490 Alpha virt. eigenvalues -- 2.81729 2.84212 2.85370 2.88969 2.90784 Alpha virt. eigenvalues -- 2.91242 2.93946 2.95792 2.98477 2.98874 Alpha virt. eigenvalues -- 3.00337 3.04252 3.05759 3.06801 3.10862 Alpha virt. eigenvalues -- 3.12639 3.12980 3.13934 3.17941 3.20516 Alpha virt. eigenvalues -- 3.22289 3.22566 3.25581 3.26467 3.29170 Alpha virt. eigenvalues -- 3.32030 3.32521 3.34248 3.34817 3.36648 Alpha virt. eigenvalues -- 3.37052 3.40336 3.40837 3.41462 3.42807 Alpha virt. eigenvalues -- 3.44824 3.46191 3.46474 3.47622 3.48838 Alpha virt. eigenvalues -- 3.49280 3.51349 3.52590 3.54006 3.55076 Alpha virt. eigenvalues -- 3.55854 3.56842 3.59636 3.59907 3.60484 Alpha virt. eigenvalues -- 3.62428 3.63941 3.64813 3.67322 3.67448 Alpha virt. eigenvalues -- 3.69629 3.70173 3.71794 3.72506 3.74698 Alpha virt. eigenvalues -- 3.75505 3.76054 3.76488 3.77738 3.78365 Alpha virt. eigenvalues -- 3.80835 3.81083 3.83034 3.85549 3.87381 Alpha virt. eigenvalues -- 3.88778 3.89595 3.90773 3.92117 3.94552 Alpha virt. eigenvalues -- 3.95891 3.97286 3.98782 4.00342 4.01812 Alpha virt. eigenvalues -- 4.02819 4.04814 4.05087 4.05985 4.07100 Alpha virt. eigenvalues -- 4.08743 4.09451 4.09655 4.11021 4.11513 Alpha virt. eigenvalues -- 4.14154 4.14985 4.17348 4.19007 4.19529 Alpha virt. eigenvalues -- 4.20868 4.22660 4.24805 4.25718 4.27064 Alpha virt. eigenvalues -- 4.31028 4.32107 4.32596 4.34561 4.35578 Alpha virt. eigenvalues -- 4.37108 4.37382 4.39128 4.41529 4.42447 Alpha virt. eigenvalues -- 4.44821 4.45558 4.46188 4.47962 4.49335 Alpha virt. eigenvalues -- 4.51131 4.51605 4.54289 4.55464 4.58116 Alpha virt. eigenvalues -- 4.59075 4.60292 4.61187 4.62371 4.63950 Alpha virt. eigenvalues -- 4.64961 4.65575 4.67732 4.69197 4.70343 Alpha virt. eigenvalues -- 4.72062 4.72701 4.74635 4.75575 4.80716 Alpha virt. eigenvalues -- 4.83161 4.84804 4.86351 4.87134 4.89306 Alpha virt. eigenvalues -- 4.92388 4.94479 4.95607 4.96620 4.98427 Alpha virt. eigenvalues -- 4.98816 5.00777 5.01913 5.03046 5.05004 Alpha virt. eigenvalues -- 5.06262 5.06580 5.08379 5.08866 5.12628 Alpha virt. eigenvalues -- 5.14663 5.15629 5.17012 5.19337 5.19835 Alpha virt. eigenvalues -- 5.20854 5.22542 5.24013 5.24883 5.26793 Alpha virt. eigenvalues -- 5.27818 5.29313 5.31820 5.33948 5.35870 Alpha virt. eigenvalues -- 5.40775 5.41592 5.45094 5.47404 5.48844 Alpha virt. eigenvalues -- 5.51063 5.53584 5.55425 5.56464 5.58160 Alpha virt. eigenvalues -- 5.62928 5.63510 5.65834 5.68861 5.71132 Alpha virt. eigenvalues -- 5.76928 5.78391 5.83071 5.85659 5.88106 Alpha virt. eigenvalues -- 5.90783 5.93556 5.95151 5.98123 5.98625 Alpha virt. eigenvalues -- 6.01848 6.03066 6.04053 6.07746 6.11400 Alpha virt. eigenvalues -- 6.18785 6.21030 6.24617 6.27148 6.29744 Alpha virt. eigenvalues -- 6.30367 6.33099 6.34956 6.38395 6.45566 Alpha virt. eigenvalues -- 6.46524 6.48918 6.49373 6.51361 6.54608 Alpha virt. eigenvalues -- 6.56175 6.58208 6.62890 6.64639 6.65767 Alpha virt. eigenvalues -- 6.68012 6.69634 6.71308 6.72395 6.77012 Alpha virt. eigenvalues -- 6.80011 6.81548 6.82735 6.89189 6.91878 Alpha virt. eigenvalues -- 6.93013 6.96083 6.99262 7.00605 7.02648 Alpha virt. eigenvalues -- 7.04082 7.10217 7.13570 7.15035 7.17513 Alpha virt. eigenvalues -- 7.19765 7.24607 7.25993 7.29962 7.33574 Alpha virt. eigenvalues -- 7.40075 7.46575 7.53043 7.63996 7.72319 Alpha virt. eigenvalues -- 7.78521 7.84813 7.97270 8.23959 8.29896 Alpha virt. eigenvalues -- 8.35095 13.46519 15.10511 15.63453 15.81224 Alpha virt. eigenvalues -- 17.29158 17.51609 17.71360 18.20051 19.26838 Beta occ. eigenvalues -- -19.36547 -19.32609 -19.32182 -19.30590 -10.35777 Beta occ. eigenvalues -- -10.35342 -10.29559 -10.28193 -10.28133 -1.28058 Beta occ. eigenvalues -- -1.24879 -1.03695 -0.95992 -0.88618 -0.84703 Beta occ. eigenvalues -- -0.79001 -0.71010 -0.68621 -0.64987 -0.62003 Beta occ. eigenvalues -- -0.58207 -0.57353 -0.55839 -0.53982 -0.52892 Beta occ. eigenvalues -- -0.50762 -0.49463 -0.48332 -0.46461 -0.45339 Beta occ. eigenvalues -- -0.44548 -0.43500 -0.42626 -0.39801 -0.37089 Beta occ. eigenvalues -- -0.34590 Beta virt. eigenvalues -- -0.03318 0.02836 0.03439 0.03639 0.04512 Beta virt. eigenvalues -- 0.05316 0.05471 0.06041 0.06255 0.07092 Beta virt. eigenvalues -- 0.07795 0.08264 0.09448 0.10017 0.10360 Beta virt. eigenvalues -- 0.11141 0.11816 0.12016 0.12832 0.12960 Beta virt. eigenvalues -- 0.13470 0.13735 0.13955 0.14238 0.14832 Beta virt. eigenvalues -- 0.15517 0.15988 0.16394 0.16671 0.17619 Beta virt. eigenvalues -- 0.17923 0.18423 0.18935 0.19962 0.20440 Beta virt. eigenvalues -- 0.20655 0.21426 0.21681 0.22106 0.22958 Beta virt. eigenvalues -- 0.23908 0.24027 0.24414 0.24599 0.25206 Beta virt. eigenvalues -- 0.25534 0.25823 0.26410 0.26873 0.27573 Beta virt. eigenvalues -- 0.28056 0.28956 0.28991 0.29586 0.30057 Beta virt. eigenvalues -- 0.31024 0.31319 0.31732 0.32086 0.32924 Beta virt. eigenvalues -- 0.33839 0.34002 0.34171 0.34771 0.35199 Beta virt. eigenvalues -- 0.36002 0.36252 0.36753 0.37422 0.37702 Beta virt. eigenvalues -- 0.38144 0.38495 0.38986 0.39295 0.40053 Beta virt. eigenvalues -- 0.40218 0.40835 0.41217 0.41587 0.41713 Beta virt. eigenvalues -- 0.42305 0.43277 0.43671 0.43798 0.44440 Beta virt. eigenvalues -- 0.44892 0.45262 0.45473 0.45831 0.46791 Beta virt. eigenvalues -- 0.47141 0.47696 0.47852 0.49316 0.49420 Beta virt. eigenvalues -- 0.50050 0.50624 0.51196 0.51350 0.51819 Beta virt. eigenvalues -- 0.52855 0.53620 0.54074 0.54334 0.55020 Beta virt. eigenvalues -- 0.55698 0.56469 0.56623 0.56900 0.57549 Beta virt. eigenvalues -- 0.57872 0.58394 0.58957 0.59344 0.59652 Beta virt. eigenvalues -- 0.60989 0.62224 0.62793 0.63293 0.64139 Beta virt. eigenvalues -- 0.65575 0.66189 0.66995 0.67508 0.68428 Beta virt. eigenvalues -- 0.69882 0.70624 0.71423 0.72205 0.73073 Beta virt. eigenvalues -- 0.73337 0.73766 0.74675 0.75116 0.75819 Beta virt. eigenvalues -- 0.76602 0.76917 0.78031 0.78915 0.79688 Beta virt. eigenvalues -- 0.80396 0.80906 0.81000 0.81816 0.82567 Beta virt. eigenvalues -- 0.82863 0.83788 0.84349 0.85143 0.85462 Beta virt. eigenvalues -- 0.86110 0.86340 0.86700 0.87869 0.88087 Beta virt. eigenvalues -- 0.88929 0.89823 0.90213 0.91198 0.91631 Beta virt. eigenvalues -- 0.92056 0.92893 0.93140 0.93535 0.94735 Beta virt. eigenvalues -- 0.94799 0.95489 0.96237 0.96847 0.97159 Beta virt. eigenvalues -- 0.97952 0.98492 0.99040 0.99904 1.00670 Beta virt. eigenvalues -- 1.00831 1.02391 1.03219 1.04040 1.04472 Beta virt. eigenvalues -- 1.04949 1.05734 1.06054 1.06621 1.07127 Beta virt. eigenvalues -- 1.07837 1.08661 1.09674 1.10159 1.10419 Beta virt. eigenvalues -- 1.10939 1.11241 1.12269 1.13413 1.14032 Beta virt. eigenvalues -- 1.14305 1.15187 1.15531 1.17133 1.17716 Beta virt. eigenvalues -- 1.18272 1.18788 1.19918 1.20379 1.20761 Beta virt. eigenvalues -- 1.21574 1.22929 1.23697 1.24029 1.24966 Beta virt. eigenvalues -- 1.25739 1.26517 1.27721 1.28537 1.28865 Beta virt. eigenvalues -- 1.29756 1.31363 1.32021 1.32833 1.33539 Beta virt. eigenvalues -- 1.35064 1.35697 1.36121 1.36701 1.37401 Beta virt. eigenvalues -- 1.37723 1.39018 1.39221 1.40796 1.41192 Beta virt. eigenvalues -- 1.41698 1.43127 1.44601 1.44853 1.45980 Beta virt. eigenvalues -- 1.46314 1.46890 1.48371 1.48770 1.49773 Beta virt. eigenvalues -- 1.50500 1.51505 1.52247 1.53186 1.53797 Beta virt. eigenvalues -- 1.54176 1.54342 1.55658 1.55916 1.56581 Beta virt. eigenvalues -- 1.57057 1.58119 1.59443 1.60263 1.60771 Beta virt. eigenvalues -- 1.61243 1.62055 1.62443 1.63575 1.64024 Beta virt. eigenvalues -- 1.65272 1.65436 1.66359 1.67093 1.68294 Beta virt. eigenvalues -- 1.69266 1.70225 1.70554 1.70955 1.73066 Beta virt. eigenvalues -- 1.73335 1.73703 1.74031 1.75695 1.75802 Beta virt. eigenvalues -- 1.76084 1.77397 1.78205 1.79872 1.80603 Beta virt. eigenvalues -- 1.81307 1.82155 1.83451 1.84170 1.85426 Beta virt. eigenvalues -- 1.86175 1.86869 1.87172 1.87979 1.88744 Beta virt. eigenvalues -- 1.88940 1.90270 1.91585 1.92123 1.93473 Beta virt. eigenvalues -- 1.94550 1.95219 1.96848 1.97204 1.99224 Beta virt. eigenvalues -- 1.99800 2.02017 2.02378 2.03242 2.04628 Beta virt. eigenvalues -- 2.05868 2.07821 2.08270 2.09045 2.10137 Beta virt. eigenvalues -- 2.10640 2.11493 2.12506 2.13328 2.13914 Beta virt. eigenvalues -- 2.14882 2.16108 2.16602 2.17754 2.18664 Beta virt. eigenvalues -- 2.19982 2.20138 2.20846 2.21651 2.24152 Beta virt. eigenvalues -- 2.24465 2.25753 2.26690 2.27326 2.28632 Beta virt. eigenvalues -- 2.30134 2.31021 2.32400 2.32789 2.33841 Beta virt. eigenvalues -- 2.35898 2.37565 2.38015 2.39200 2.40913 Beta virt. eigenvalues -- 2.42292 2.44511 2.45817 2.46408 2.47816 Beta virt. eigenvalues -- 2.48624 2.50589 2.52286 2.53520 2.56011 Beta virt. eigenvalues -- 2.57550 2.59311 2.61217 2.62442 2.63290 Beta virt. eigenvalues -- 2.65282 2.68339 2.68928 2.69575 2.71114 Beta virt. eigenvalues -- 2.72390 2.73367 2.75803 2.76547 2.80651 Beta virt. eigenvalues -- 2.81617 2.81905 2.84353 2.85632 2.89313 Beta virt. eigenvalues -- 2.91081 2.91427 2.94096 2.96462 2.98795 Beta virt. eigenvalues -- 2.99099 3.00489 3.04381 3.05950 3.07264 Beta virt. eigenvalues -- 3.10986 3.12731 3.13156 3.14411 3.18218 Beta virt. eigenvalues -- 3.20627 3.22450 3.22659 3.25614 3.26827 Beta virt. eigenvalues -- 3.29626 3.32105 3.32851 3.34375 3.34961 Beta virt. eigenvalues -- 3.36740 3.37181 3.40477 3.41238 3.41763 Beta virt. eigenvalues -- 3.42870 3.44929 3.46253 3.46752 3.47682 Beta virt. eigenvalues -- 3.48945 3.49381 3.51433 3.52652 3.54087 Beta virt. eigenvalues -- 3.55218 3.55982 3.56870 3.59703 3.60001 Beta virt. eigenvalues -- 3.60581 3.62471 3.64006 3.64867 3.67397 Beta virt. eigenvalues -- 3.67508 3.69707 3.70232 3.71885 3.72583 Beta virt. eigenvalues -- 3.74752 3.75590 3.76117 3.76585 3.77802 Beta virt. eigenvalues -- 3.78486 3.80860 3.81137 3.83088 3.85644 Beta virt. eigenvalues -- 3.87425 3.88815 3.89644 3.90822 3.92185 Beta virt. eigenvalues -- 3.94579 3.95958 3.97332 3.98838 4.00426 Beta virt. eigenvalues -- 4.01873 4.02871 4.04914 4.05131 4.06046 Beta virt. eigenvalues -- 4.07197 4.08813 4.09513 4.09775 4.11083 Beta virt. eigenvalues -- 4.11579 4.14230 4.15032 4.17456 4.19088 Beta virt. eigenvalues -- 4.19636 4.20927 4.22729 4.24924 4.25782 Beta virt. eigenvalues -- 4.27120 4.31144 4.32147 4.32706 4.34948 Beta virt. eigenvalues -- 4.35611 4.37187 4.38116 4.39542 4.41692 Beta virt. eigenvalues -- 4.42583 4.44889 4.45966 4.46250 4.48396 Beta virt. eigenvalues -- 4.49469 4.51272 4.52056 4.54527 4.55614 Beta virt. eigenvalues -- 4.58192 4.59469 4.60648 4.61589 4.62464 Beta virt. eigenvalues -- 4.64057 4.65331 4.65936 4.67941 4.69665 Beta virt. eigenvalues -- 4.70950 4.72411 4.73196 4.74748 4.75783 Beta virt. eigenvalues -- 4.80895 4.83300 4.85105 4.86624 4.87312 Beta virt. eigenvalues -- 4.89608 4.92496 4.94787 4.95682 4.96795 Beta virt. eigenvalues -- 4.98513 4.98992 5.00848 5.02070 5.03159 Beta virt. eigenvalues -- 5.05058 5.06306 5.06698 5.08516 5.08898 Beta virt. eigenvalues -- 5.12684 5.14723 5.15716 5.17027 5.19377 Beta virt. eigenvalues -- 5.19885 5.20924 5.22623 5.24042 5.24945 Beta virt. eigenvalues -- 5.26892 5.27918 5.29391 5.31898 5.33974 Beta virt. eigenvalues -- 5.35935 5.40831 5.41614 5.45135 5.47445 Beta virt. eigenvalues -- 5.48922 5.51138 5.53685 5.55460 5.56522 Beta virt. eigenvalues -- 5.58210 5.63004 5.63581 5.66154 5.68980 Beta virt. eigenvalues -- 5.71380 5.76983 5.78453 5.83518 5.85804 Beta virt. eigenvalues -- 5.88491 5.90926 5.93618 5.96078 5.98375 Beta virt. eigenvalues -- 5.99157 6.02945 6.03513 6.05109 6.08120 Beta virt. eigenvalues -- 6.11527 6.18895 6.21939 6.24755 6.29887 Beta virt. eigenvalues -- 6.30921 6.32957 6.34863 6.35325 6.38823 Beta virt. eigenvalues -- 6.45662 6.47654 6.49169 6.51253 6.52716 Beta virt. eigenvalues -- 6.55313 6.56430 6.58702 6.64074 6.65148 Beta virt. eigenvalues -- 6.66804 6.69290 6.70682 6.71983 6.73197 Beta virt. eigenvalues -- 6.77330 6.81964 6.86097 6.87404 6.89347 Beta virt. eigenvalues -- 6.92862 6.93514 6.99184 7.00094 7.00792 Beta virt. eigenvalues -- 7.04219 7.04843 7.10581 7.13745 7.17495 Beta virt. eigenvalues -- 7.19903 7.20866 7.25801 7.26231 7.32406 Beta virt. eigenvalues -- 7.34003 7.40952 7.48656 7.54117 7.64109 Beta virt. eigenvalues -- 7.72450 7.79326 7.85033 7.98593 8.24010 Beta virt. eigenvalues -- 8.30893 8.35114 13.49353 15.10920 15.63939 Beta virt. eigenvalues -- 15.81673 17.29163 17.51600 17.71395 18.20062 Beta virt. eigenvalues -- 19.26875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.330305 0.339775 -0.014587 0.001679 -0.003585 -0.002061 2 C 0.339775 6.480732 0.365395 0.511482 -0.428425 -0.173029 3 H -0.014587 0.365395 0.410898 -0.004582 -0.031607 -0.004303 4 H 0.001679 0.511482 -0.004582 0.403674 -0.067567 -0.026739 5 C -0.003585 -0.428425 -0.031607 -0.067567 6.494587 0.381824 6 H -0.002061 -0.173029 -0.004303 -0.026739 0.381824 0.601613 7 C 0.004314 0.082514 -0.032242 0.009887 -0.283269 -0.125424 8 H 0.006654 -0.050555 -0.033052 -0.001652 -0.016255 -0.015316 9 C 0.003294 -0.011096 0.003400 -0.001705 -0.014557 0.013177 10 H 0.001110 0.006620 -0.000466 0.000423 -0.003263 -0.042444 11 H -0.000661 0.002225 0.001651 -0.000078 -0.012556 0.007932 12 C 0.000598 -0.008565 0.000288 -0.000585 -0.010352 0.005520 13 H -0.000304 -0.001722 0.000465 -0.000070 0.015532 0.001567 14 H 0.000040 -0.000411 -0.000070 -0.000001 0.005000 0.001594 15 H 0.000202 0.000702 -0.000030 -0.000025 -0.006326 -0.001512 16 O 0.000340 0.043792 0.014436 -0.006375 -0.322860 0.016732 17 O -0.001816 0.019441 0.021742 0.005013 -0.095747 -0.000914 18 O 0.009032 -0.007432 -0.002925 -0.001604 -0.006093 0.027876 19 O -0.029116 -0.007723 0.012155 -0.000613 0.035214 0.004414 20 H 0.003411 -0.001517 0.001032 -0.000665 -0.015648 0.000084 7 8 9 10 11 12 1 H 0.004314 0.006654 0.003294 0.001110 -0.000661 0.000598 2 C 0.082514 -0.050555 -0.011096 0.006620 0.002225 -0.008565 3 H -0.032242 -0.033052 0.003400 -0.000466 0.001651 0.000288 4 H 0.009887 -0.001652 -0.001705 0.000423 -0.000078 -0.000585 5 C -0.283269 -0.016255 -0.014557 -0.003263 -0.012556 -0.010352 6 H -0.125424 -0.015316 0.013177 -0.042444 0.007932 0.005520 7 C 5.637240 0.181400 -0.139505 -0.067475 0.010936 -0.014110 8 H 0.181400 0.752216 -0.106825 0.034292 -0.012888 -0.011825 9 C -0.139505 -0.106825 5.953883 0.438876 0.403800 -0.016153 10 H -0.067475 0.034292 0.438876 0.536969 -0.049581 -0.044985 11 H 0.010936 -0.012888 0.403800 -0.049581 0.396536 -0.030775 12 C -0.014110 -0.011825 -0.016153 -0.044985 -0.030775 5.972646 13 H -0.007223 -0.012311 0.016399 -0.004746 -0.001016 0.374601 14 H -0.010492 -0.006735 0.021539 -0.018056 0.006848 0.380367 15 H 0.001642 -0.001322 -0.035410 0.010058 -0.008239 0.424271 16 O 0.076231 -0.009179 0.023572 0.000165 -0.017872 0.006937 17 O -0.027865 -0.010486 0.013879 -0.002032 0.007660 -0.002507 18 O -0.072583 -0.101813 0.029372 -0.001167 -0.001885 0.000894 19 O -0.156788 0.050786 0.003459 0.001816 -0.004321 -0.000002 20 H 0.005259 0.016540 -0.003030 -0.001654 0.000695 0.004583 13 14 15 16 17 18 1 H -0.000304 0.000040 0.000202 0.000340 -0.001816 0.009032 2 C -0.001722 -0.000411 0.000702 0.043792 0.019441 -0.007432 3 H 0.000465 -0.000070 -0.000030 0.014436 0.021742 -0.002925 4 H -0.000070 -0.000001 -0.000025 -0.006375 0.005013 -0.001604 5 C 0.015532 0.005000 -0.006326 -0.322860 -0.095747 -0.006093 6 H 0.001567 0.001594 -0.001512 0.016732 -0.000914 0.027876 7 C -0.007223 -0.010492 0.001642 0.076231 -0.027865 -0.072583 8 H -0.012311 -0.006735 -0.001322 -0.009179 -0.010486 -0.101813 9 C 0.016399 0.021539 -0.035410 0.023572 0.013879 0.029372 10 H -0.004746 -0.018056 0.010058 0.000165 -0.002032 -0.001167 11 H -0.001016 0.006848 -0.008239 -0.017872 0.007660 -0.001885 12 C 0.374601 0.380367 0.424271 0.006937 -0.002507 0.000894 13 H 0.363973 0.011903 -0.005539 -0.001286 -0.000615 -0.001270 14 H 0.011903 0.356396 -0.012626 -0.000145 0.000151 -0.010307 15 H -0.005539 -0.012626 0.371614 0.000842 -0.000015 0.002167 16 O -0.001286 -0.000145 0.000842 8.728023 -0.298873 0.010244 17 O -0.000615 0.000151 -0.000015 -0.298873 8.762803 0.009897 18 O -0.001270 -0.010307 0.002167 0.010244 0.009897 8.802240 19 O -0.001550 -0.001459 0.000491 -0.002055 0.000338 -0.202038 20 H -0.001122 0.002189 -0.000002 0.000061 -0.000289 0.011570 19 20 1 H -0.029116 0.003411 2 C -0.007723 -0.001517 3 H 0.012155 0.001032 4 H -0.000613 -0.000665 5 C 0.035214 -0.015648 6 H 0.004414 0.000084 7 C -0.156788 0.005259 8 H 0.050786 0.016540 9 C 0.003459 -0.003030 10 H 0.001816 -0.001654 11 H -0.004321 0.000695 12 C -0.000002 0.004583 13 H -0.001550 -0.001122 14 H -0.001459 0.002189 15 H 0.000491 -0.000002 16 O -0.002055 0.000061 17 O 0.000338 -0.000289 18 O -0.202038 0.011570 19 O 8.488834 0.102310 20 H 0.102310 0.745862 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005455 0.002006 -0.000882 -0.003685 0.000931 0.000786 2 C 0.002006 -0.008844 -0.010354 0.000452 0.022978 -0.001508 3 H -0.000882 -0.010354 -0.002398 0.000368 0.010817 0.000104 4 H -0.003685 0.000452 0.000368 0.004654 -0.002490 -0.001179 5 C 0.000931 0.022978 0.010817 -0.002490 -0.049208 -0.005535 6 H 0.000786 -0.001508 0.000104 -0.001179 -0.005535 0.003424 7 C -0.007242 0.004879 0.005755 0.002492 0.011345 -0.000025 8 H 0.003155 0.004714 -0.003067 -0.000510 -0.010909 0.000270 9 C 0.000507 0.001325 -0.000142 -0.000081 -0.007388 -0.000702 10 H 0.000431 -0.000352 -0.000344 -0.000084 -0.004330 -0.000874 11 H -0.000108 0.000211 0.000095 0.000042 0.002953 0.000344 12 C -0.000013 0.000882 0.000108 0.000014 0.000606 0.000399 13 H -0.000024 -0.000158 -0.000007 -0.000002 -0.001060 -0.000078 14 H 0.000005 0.000028 0.000018 -0.000005 -0.000212 0.000057 15 H -0.000007 0.000079 0.000017 0.000007 0.000291 0.000039 16 O -0.001553 -0.012143 0.000355 0.001358 -0.004080 0.005034 17 O 0.003011 -0.003854 -0.006818 -0.002858 0.019444 0.001063 18 O -0.003252 0.004140 0.003227 0.000673 0.002852 0.001061 19 O 0.000587 -0.000408 -0.000762 -0.000079 -0.000604 -0.000160 20 H 0.000023 -0.000205 -0.000054 -0.000018 0.000031 -0.000014 7 8 9 10 11 12 1 H -0.007242 0.003155 0.000507 0.000431 -0.000108 -0.000013 2 C 0.004879 0.004714 0.001325 -0.000352 0.000211 0.000882 3 H 0.005755 -0.003067 -0.000142 -0.000344 0.000095 0.000108 4 H 0.002492 -0.000510 -0.000081 -0.000084 0.000042 0.000014 5 C 0.011345 -0.010909 -0.007388 -0.004330 0.002953 0.000606 6 H -0.000025 0.000270 -0.000702 -0.000874 0.000344 0.000399 7 C 0.025514 -0.022354 0.001615 -0.002940 0.001584 -0.002025 8 H -0.022354 0.032597 0.007442 0.006030 -0.003957 -0.001524 9 C 0.001615 0.007442 -0.002639 0.001270 -0.001370 0.004091 10 H -0.002940 0.006030 0.001270 0.012539 -0.005157 -0.001353 11 H 0.001584 -0.003957 -0.001370 -0.005157 0.003847 0.000762 12 C -0.002025 -0.001524 0.004091 -0.001353 0.000762 -0.004529 13 H 0.001612 0.001261 -0.001621 0.000269 -0.000262 0.001250 14 H 0.001519 -0.000054 -0.001212 -0.001132 0.000406 0.000305 15 H -0.001031 -0.000386 0.001016 -0.000167 0.000187 -0.000346 16 O -0.000417 0.008756 0.001791 0.004985 -0.008325 0.000723 17 O -0.003567 -0.009347 0.001370 -0.001449 0.003853 -0.001984 18 O 0.000274 -0.015568 -0.002609 -0.006087 0.002508 0.000591 19 O 0.000316 0.000845 -0.000016 -0.000087 0.000010 0.000042 20 H 0.000334 0.000195 0.000022 0.000002 0.000004 0.000066 13 14 15 16 17 18 1 H -0.000024 0.000005 -0.000007 -0.001553 0.003011 -0.003252 2 C -0.000158 0.000028 0.000079 -0.012143 -0.003854 0.004140 3 H -0.000007 0.000018 0.000017 0.000355 -0.006818 0.003227 4 H -0.000002 -0.000005 0.000007 0.001358 -0.002858 0.000673 5 C -0.001060 -0.000212 0.000291 -0.004080 0.019444 0.002852 6 H -0.000078 0.000057 0.000039 0.005034 0.001063 0.001061 7 C 0.001612 0.001519 -0.001031 -0.000417 -0.003567 0.000274 8 H 0.001261 -0.000054 -0.000386 0.008756 -0.009347 -0.015568 9 C -0.001621 -0.001212 0.001016 0.001791 0.001370 -0.002609 10 H 0.000269 -0.001132 -0.000167 0.004985 -0.001449 -0.006087 11 H -0.000262 0.000406 0.000187 -0.008325 0.003853 0.002508 12 C 0.001250 0.000305 -0.000346 0.000723 -0.001984 0.000591 13 H 0.000133 -0.000790 0.000360 0.000371 0.000141 -0.000585 14 H -0.000790 0.000524 0.000215 -0.000089 0.000088 0.000427 15 H 0.000360 0.000215 -0.000400 -0.000086 -0.000036 0.000225 16 O 0.000371 -0.000089 -0.000086 0.468491 -0.168277 -0.003861 17 O 0.000141 0.000088 -0.000036 -0.168277 0.868451 0.002139 18 O -0.000585 0.000427 0.000225 -0.003861 0.002139 0.015896 19 O -0.000052 -0.000015 0.000012 0.000021 0.000051 0.000308 20 H -0.000029 -0.000002 0.000011 0.000005 0.000017 -0.000434 19 20 1 H 0.000587 0.000023 2 C -0.000408 -0.000205 3 H -0.000762 -0.000054 4 H -0.000079 -0.000018 5 C -0.000604 0.000031 6 H -0.000160 -0.000014 7 C 0.000316 0.000334 8 H 0.000845 0.000195 9 C -0.000016 0.000022 10 H -0.000087 0.000002 11 H 0.000010 0.000004 12 C 0.000042 0.000066 13 H -0.000052 -0.000029 14 H -0.000015 -0.000002 15 H 0.000012 0.000011 16 O 0.000021 0.000005 17 O 0.000051 0.000017 18 O 0.000308 -0.000434 19 O -0.000047 -0.000041 20 H -0.000041 0.000139 Mulliken charges and spin densities: 1 2 1 H 0.351375 0.000132 2 C -1.162202 0.003866 3 H 0.292402 -0.003965 4 H 0.180104 -0.000932 5 C 0.385954 -0.013568 6 H 0.329409 0.002504 7 C 0.927553 0.017639 8 H 0.348325 -0.002412 9 C -0.596370 0.002669 10 H 0.205543 0.001172 11 H 0.301588 -0.002374 12 C -1.030848 -0.001937 13 H 0.254332 0.000728 14 H 0.274273 0.000082 15 H 0.259057 -0.000001 16 O -0.262732 0.293061 17 O -0.399766 0.701437 18 O -0.494176 0.001926 19 O -0.294152 -0.000079 20 H 0.130331 0.000052 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.338321 -0.000898 5 C 0.715363 -0.011063 7 C 1.275878 0.015227 9 C -0.089239 0.001467 12 C -0.243185 -0.001129 16 O -0.262732 0.293061 17 O -0.399766 0.701437 18 O -0.494176 0.001926 19 O -0.163821 -0.000027 APT charges: 1 1 H 0.039919 2 C -0.030916 3 H 0.021937 4 H -0.004743 5 C 0.354961 6 H -0.023853 7 C 0.378952 8 H -0.014631 9 C 0.053217 10 H -0.018484 11 H -0.002052 12 C 0.053042 13 H -0.014516 14 H -0.005420 15 H -0.020178 16 O -0.287708 17 O -0.114221 18 O -0.311667 19 O -0.296767 20 H 0.243129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.026195 5 C 0.331109 7 C 0.364321 9 C 0.032681 12 C 0.012928 16 O -0.287708 17 O -0.114221 18 O -0.311667 19 O -0.053638 Electronic spatial extent (au): = 1356.0763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9522 Y= 0.7704 Z= -0.3001 Tot= 2.1200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2501 YY= -57.5070 ZZ= -53.3157 XY= -3.1453 XZ= 5.0416 YZ= 3.8658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7742 YY= -2.4827 ZZ= 1.7085 XY= -3.1453 XZ= 5.0416 YZ= 3.8658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5310 YYY= 6.4786 ZZZ= 2.8262 XYY= 11.0898 XXY= 15.5528 XXZ= 0.8466 XZZ= 1.8596 YZZ= 5.6372 YYZ= 5.2273 XYZ= 5.0459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.4067 YYYY= -612.3787 ZZZZ= -167.6083 XXXY= 25.8077 XXXZ= 10.6077 YYYX= 32.3985 YYYZ= 18.6417 ZZZX= 2.6665 ZZZY= 7.6502 XXYY= -244.9461 XXZZ= -179.9812 YYZZ= -125.6036 XXYZ= 19.1159 YYXZ= 16.0056 ZZXY= 11.5486 N-N= 5.069198869506D+02 E-N=-2.180794035898D+03 KE= 4.950148599036D+02 Exact polarizability: 86.116 -1.557 85.606 -0.724 0.349 76.002 Approx polarizability: 82.179 1.636 88.159 -2.730 1.175 91.910 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00042 -1.89733 -0.67701 -0.63288 2 C(13) 0.00343 3.85286 1.37480 1.28518 3 H(1) -0.00006 -0.25622 -0.09142 -0.08546 4 H(1) -0.00029 -1.28057 -0.45694 -0.42715 5 C(13) -0.01005 -11.29310 -4.02966 -3.76697 6 H(1) -0.00035 -1.56394 -0.55805 -0.52167 7 C(13) 0.00336 3.77298 1.34629 1.25853 8 H(1) 0.00019 0.85074 0.30357 0.28378 9 C(13) -0.00041 -0.46283 -0.16515 -0.15438 10 H(1) 0.00006 0.26865 0.09586 0.08961 11 H(1) 0.00004 0.18584 0.06631 0.06199 12 C(13) -0.00006 -0.07221 -0.02576 -0.02409 13 H(1) 0.00000 0.00130 0.00047 0.00044 14 H(1) 0.00006 0.25147 0.08973 0.08388 15 H(1) 0.00004 0.19159 0.06836 0.06391 16 O(17) 0.04068 -24.66292 -8.80034 -8.22666 17 O(17) 0.03988 -24.17216 -8.62523 -8.06297 18 O(17) 0.00028 -0.17259 -0.06159 -0.05757 19 O(17) 0.00019 -0.11363 -0.04054 -0.03790 20 H(1) 0.00002 0.09904 0.03534 0.03304 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002986 0.005193 -0.002207 2 Atom -0.010899 0.018708 -0.007809 3 Atom -0.008009 0.013256 -0.005248 4 Atom -0.002572 0.005779 -0.003207 5 Atom -0.003518 0.007421 -0.003903 6 Atom -0.004099 -0.001141 0.005240 7 Atom 0.013478 -0.012265 -0.001213 8 Atom 0.007260 -0.002254 -0.005006 9 Atom 0.006466 -0.003149 -0.003316 10 Atom 0.002891 -0.002509 -0.000382 11 Atom 0.009803 -0.005378 -0.004424 12 Atom 0.003336 -0.001672 -0.001664 13 Atom 0.003555 -0.001884 -0.001672 14 Atom 0.002144 -0.001035 -0.001109 15 Atom 0.002054 -0.001034 -0.001020 16 Atom 1.145409 -0.322352 -0.823058 17 Atom 2.098547 -0.636318 -1.462229 18 Atom 0.008660 -0.005396 -0.003264 19 Atom -0.000109 0.001476 -0.001366 20 Atom 0.000349 0.000736 -0.001085 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001309 -0.000977 -0.002706 2 Atom -0.008679 -0.005367 0.005067 3 Atom -0.000468 -0.000271 0.000373 4 Atom -0.005266 0.002546 -0.005107 5 Atom 0.008373 -0.005155 -0.008729 6 Atom 0.004216 -0.006621 -0.010407 7 Atom 0.008366 0.014615 -0.002238 8 Atom 0.010390 0.001501 0.001492 9 Atom 0.001041 -0.003152 -0.000402 10 Atom 0.000535 -0.003343 -0.000215 11 Atom -0.005169 -0.004886 0.001477 12 Atom -0.000043 -0.000353 -0.000048 13 Atom -0.000247 0.000868 -0.000089 14 Atom 0.000575 -0.000234 -0.000057 15 Atom -0.000549 -0.000456 0.000071 16 Atom -0.936636 0.252333 -0.144560 17 Atom -1.742023 0.467357 -0.217762 18 Atom -0.002036 0.008148 -0.000719 19 Atom 0.002985 0.000379 0.000193 20 Atom 0.001695 0.000223 0.000309 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.968 -0.702 -0.656 0.7474 0.0903 0.6582 1 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 -0.6437 0.3435 0.6838 Bcc 0.0063 3.380 1.206 1.127 0.1643 0.9348 -0.3149 Baa -0.0155 -2.080 -0.742 -0.694 0.8533 0.1422 0.5018 2 C(13) Bbb -0.0069 -0.925 -0.330 -0.309 -0.4413 -0.3158 0.8399 Bcc 0.0224 3.005 1.072 1.002 -0.2779 0.9381 0.2068 Baa -0.0080 -4.292 -1.531 -1.432 0.9954 0.0202 0.0939 3 H(1) Bbb -0.0052 -2.791 -0.996 -0.931 -0.0935 -0.0224 0.9954 Bcc 0.0133 7.083 2.527 2.363 -0.0222 0.9995 0.0205 Baa -0.0056 -2.968 -1.059 -0.990 -0.2933 0.2760 0.9153 4 H(1) Bbb -0.0051 -2.725 -0.972 -0.909 0.8665 0.4813 0.1325 Bcc 0.0107 5.693 2.031 1.899 -0.4040 0.8320 -0.3803 Baa -0.0090 -1.203 -0.429 -0.401 0.5011 0.1933 0.8435 5 C(13) Bbb -0.0079 -1.063 -0.379 -0.355 0.7489 -0.5854 -0.3107 Bcc 0.0169 2.266 0.809 0.756 0.4337 0.7874 -0.4381 Baa -0.0090 -4.791 -1.709 -1.598 0.2527 0.7209 0.6453 6 H(1) Bbb -0.0070 -3.740 -1.335 -1.248 0.8967 -0.4250 0.1236 Bcc 0.0160 8.531 3.044 2.846 -0.3634 -0.5474 0.7539 Baa -0.0181 -2.434 -0.869 -0.812 -0.4214 0.7776 0.4666 7 C(13) Bbb -0.0054 -0.721 -0.257 -0.240 -0.3021 -0.6055 0.7362 Bcc 0.0235 3.155 1.126 1.052 0.8551 0.1693 0.4901 Baa -0.0090 -4.790 -1.709 -1.598 -0.5277 0.8414 -0.1167 8 H(1) Bbb -0.0052 -2.762 -0.986 -0.921 -0.1533 0.0408 0.9873 Bcc 0.0142 7.552 2.695 2.519 0.8355 0.5389 0.1074 Baa -0.0043 -0.571 -0.204 -0.190 0.2727 0.0921 0.9577 9 C(13) Bbb -0.0033 -0.437 -0.156 -0.146 -0.1253 0.9903 -0.0596 Bcc 0.0075 1.008 0.360 0.336 0.9539 0.1038 -0.2816 Baa -0.0026 -1.397 -0.499 -0.466 -0.3453 0.8310 -0.4362 10 H(1) Bbb -0.0024 -1.281 -0.457 -0.427 0.4051 0.5512 0.7294 Bcc 0.0050 2.678 0.956 0.893 0.8466 0.0752 -0.5270 Baa -0.0070 -3.720 -1.327 -1.241 0.3010 0.9533 0.0248 11 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 0.2625 -0.1078 0.9589 Bcc 0.0129 6.883 2.456 2.296 0.9168 -0.2821 -0.2826 Baa -0.0017 -0.232 -0.083 -0.078 0.0586 0.6459 0.7612 12 C(13) Bbb -0.0016 -0.219 -0.078 -0.073 -0.0392 0.7634 -0.6447 Bcc 0.0034 0.451 0.161 0.150 0.9975 -0.0079 -0.0700 Baa -0.0019 -1.023 -0.365 -0.341 -0.0248 0.9094 0.4151 13 H(1) Bbb -0.0018 -0.955 -0.341 -0.319 -0.1646 -0.4133 0.8956 Bcc 0.0037 1.978 0.706 0.660 0.9861 -0.0461 0.1599 Baa -0.0011 -0.612 -0.218 -0.204 -0.0995 0.8066 0.5826 14 H(1) Bbb -0.0011 -0.595 -0.212 -0.198 0.1579 -0.5653 0.8096 Bcc 0.0023 1.207 0.431 0.403 0.9824 0.1725 -0.0712 Baa -0.0011 -0.603 -0.215 -0.201 0.1899 0.9686 0.1606 15 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.1097 -0.1835 0.9769 Bcc 0.0022 1.182 0.422 0.394 0.9756 -0.1679 -0.1411 Baa -0.8618 62.359 22.251 20.801 -0.0034 0.2533 0.9674 16 O(17) Bbb -0.7739 55.997 19.981 18.679 0.4511 0.8638 -0.2246 Bcc 1.6357 -118.356 -42.232 -39.479 0.8925 -0.4356 0.1172 Baa -1.5235 110.241 39.337 36.773 -0.1917 -0.1379 0.9717 17 O(17) Bbb -1.4817 107.214 38.257 35.763 0.4062 0.8902 0.2065 Bcc 3.0052 -217.456 -77.594 -72.535 0.8935 -0.4343 0.1146 Baa -0.0074 0.538 0.192 0.180 -0.4615 -0.1523 0.8740 18 O(17) Bbb -0.0056 0.405 0.145 0.135 0.0326 0.9816 0.1883 Bcc 0.0130 -0.944 -0.337 -0.315 0.8865 -0.1153 0.4480 Baa -0.0024 0.176 0.063 0.059 0.7873 -0.5921 -0.1721 19 O(17) Bbb -0.0014 0.099 0.035 0.033 0.0919 -0.1634 0.9823 Bcc 0.0038 -0.275 -0.098 -0.092 0.6097 0.7891 0.0742 Baa -0.0012 -0.634 -0.226 -0.212 -0.5870 0.6036 -0.5396 20 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 -0.4679 0.2911 0.8345 Bcc 0.0023 1.223 0.436 0.408 0.6607 0.7423 0.1116 --------------------------------------------------------------------------------- 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 --- -1.7338 -0.0008 -0.0008 -0.0007 3.1713 7.6731 Low frequencies --- 50.1454 80.2063 108.5512 Diagonal vibrational polarizability: 21.1491190 40.3716738 33.3060503 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 -- 50.1424 80.2013 108.5501 Red. masses -- 4.6408 2.4403 5.6620 Frc consts -- 0.0069 0.0092 0.0393 IR Inten -- 2.1215 0.7751 2.3420 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.08 0.38 0.05 -0.01 0.01 0.10 0.01 -0.09 2 6 -0.05 0.01 0.25 0.02 0.00 0.00 -0.02 0.03 -0.16 3 1 -0.02 -0.16 0.26 -0.01 0.00 0.00 -0.11 0.01 -0.17 4 1 -0.06 0.06 0.25 0.03 0.02 -0.02 0.01 0.14 -0.26 5 6 -0.03 0.09 0.05 0.00 -0.02 0.01 -0.08 -0.03 -0.09 6 1 -0.03 0.25 0.04 0.03 -0.01 0.02 -0.09 -0.11 -0.09 7 6 -0.02 0.05 0.04 -0.01 -0.03 0.04 -0.09 0.00 -0.08 8 1 0.00 0.15 0.04 -0.02 0.01 0.04 -0.12 0.06 -0.08 9 6 -0.07 -0.04 0.14 -0.02 -0.06 0.10 -0.05 -0.01 0.03 10 1 -0.09 -0.16 0.12 -0.21 -0.25 0.03 -0.03 -0.11 0.02 11 1 -0.09 -0.01 0.25 0.06 -0.08 0.37 -0.01 -0.03 0.12 12 6 -0.06 0.02 0.13 0.13 0.17 -0.11 -0.07 0.15 0.09 13 1 -0.04 0.15 0.16 0.35 0.46 -0.02 -0.09 0.27 0.11 14 1 -0.03 -0.01 0.00 0.10 0.16 -0.48 -0.12 0.18 -0.01 15 1 -0.10 -0.05 0.22 0.07 0.07 0.00 0.00 0.14 0.21 16 8 -0.01 0.02 -0.14 -0.03 -0.01 -0.02 -0.13 0.03 0.00 17 8 0.07 -0.21 -0.14 -0.16 0.02 -0.04 0.27 -0.06 0.06 18 8 0.02 -0.01 -0.09 0.00 -0.04 0.01 -0.14 0.03 -0.10 19 8 0.12 0.09 -0.17 0.06 -0.04 0.03 0.23 -0.13 0.21 20 1 0.15 0.09 -0.23 0.09 -0.06 -0.01 0.38 -0.31 -0.01 4 5 6 A A A Frequencies -- 123.0909 189.1317 203.2308 Red. masses -- 3.7945 2.7253 1.4298 Frc consts -- 0.0339 0.0574 0.0348 IR Inten -- 3.1978 0.5209 0.3351 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.07 -0.10 0.10 0.03 -0.07 -0.08 -0.01 -0.03 2 6 0.01 0.08 -0.11 0.14 0.09 0.10 0.02 -0.01 0.07 3 1 -0.07 0.11 -0.12 0.38 0.18 0.11 0.20 0.02 0.08 4 1 0.05 0.07 -0.18 0.03 0.11 0.33 -0.06 -0.06 0.24 5 6 0.02 0.05 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.04 6 1 0.08 0.03 0.00 -0.07 0.03 -0.02 -0.07 0.03 -0.04 7 6 -0.02 -0.02 0.07 0.00 -0.09 -0.05 0.01 0.00 -0.08 8 1 -0.07 -0.04 0.07 0.01 -0.12 -0.05 0.00 -0.02 -0.08 9 6 -0.09 -0.07 0.08 0.08 -0.04 -0.04 0.02 -0.01 -0.04 10 1 -0.23 -0.20 0.03 0.14 0.00 -0.02 0.07 -0.07 -0.04 11 1 -0.10 -0.05 0.26 0.16 -0.09 -0.08 0.00 0.00 -0.02 12 6 0.02 -0.05 -0.11 0.04 0.13 0.08 -0.03 -0.01 0.05 13 1 0.18 0.22 -0.03 -0.03 -0.10 0.02 -0.11 0.50 0.13 14 1 0.12 -0.14 -0.43 -0.17 0.29 0.30 0.20 -0.19 -0.33 15 1 -0.15 -0.22 -0.02 0.29 0.34 0.00 -0.23 -0.33 0.43 16 8 -0.07 0.10 -0.03 -0.13 0.07 -0.02 0.05 -0.01 0.00 17 8 0.24 -0.05 0.01 0.02 0.00 0.00 0.01 0.06 0.00 18 8 0.08 -0.06 0.14 -0.01 -0.08 -0.02 0.00 0.02 -0.03 19 8 -0.18 0.03 -0.05 -0.12 -0.09 -0.05 -0.06 -0.05 0.04 20 1 -0.32 0.07 0.18 -0.16 -0.07 0.02 -0.07 -0.05 0.06 7 8 9 A A A Frequencies -- 233.9196 260.0825 262.8097 Red. masses -- 1.5562 1.1878 2.1617 Frc consts -- 0.0502 0.0473 0.0880 IR Inten -- 65.1272 5.5778 14.3372 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.01 0.10 0.20 0.08 0.54 0.23 0.01 0.07 2 6 -0.08 -0.04 0.02 -0.02 -0.02 0.04 0.07 0.04 -0.04 3 1 -0.12 -0.11 0.02 -0.43 -0.40 0.03 -0.10 0.01 -0.05 4 1 -0.06 -0.06 -0.02 0.14 0.22 -0.39 0.13 0.18 -0.21 5 6 -0.02 0.02 -0.02 0.00 0.01 -0.01 -0.01 -0.04 0.05 6 1 -0.04 0.03 -0.03 0.00 0.03 -0.01 0.00 -0.09 0.06 7 6 -0.02 0.00 -0.03 0.01 -0.02 -0.02 0.02 -0.01 0.02 8 1 -0.05 -0.04 -0.03 0.03 -0.03 -0.02 0.06 -0.04 0.02 9 6 -0.03 -0.01 -0.02 0.03 -0.01 -0.03 0.08 0.08 -0.06 10 1 -0.02 -0.01 -0.02 0.06 0.01 -0.02 0.16 0.23 -0.02 11 1 0.00 -0.02 -0.01 0.04 -0.02 -0.05 0.09 0.06 -0.24 12 6 -0.04 0.07 0.01 0.01 0.02 0.02 0.03 -0.02 0.01 13 1 -0.06 0.01 -0.01 -0.03 0.07 0.02 -0.05 0.26 0.05 14 1 -0.12 0.13 0.06 0.01 0.01 0.00 0.23 -0.16 -0.17 15 1 0.05 0.14 0.00 0.02 0.00 0.08 -0.13 -0.23 0.22 16 8 0.05 -0.01 0.01 -0.01 0.02 0.00 -0.12 0.00 0.03 17 8 0.02 0.05 0.01 0.01 0.05 0.01 -0.07 -0.14 0.03 18 8 0.09 -0.05 0.04 0.01 -0.02 -0.01 -0.02 0.03 0.00 19 8 0.05 0.00 -0.06 -0.04 -0.04 0.00 0.04 0.08 -0.05 20 1 -0.30 -0.59 0.62 0.04 0.16 -0.17 -0.17 -0.36 0.37 10 11 12 A A A Frequencies -- 290.9943 334.0752 377.1204 Red. masses -- 2.3054 3.3296 4.4689 Frc consts -- 0.1150 0.2189 0.3745 IR Inten -- 30.7450 2.3309 3.5737 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.02 0.18 -0.49 -0.03 -0.08 -0.34 0.13 -0.22 2 6 0.07 0.00 0.04 -0.19 -0.13 0.03 -0.20 0.12 -0.08 3 1 -0.01 -0.12 0.04 -0.06 -0.12 0.04 -0.37 0.32 -0.11 4 1 0.10 0.10 -0.05 -0.22 -0.43 0.19 -0.11 -0.18 -0.20 5 6 0.04 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 0.16 0.14 6 1 0.04 0.02 -0.01 0.01 0.04 -0.03 -0.02 0.14 0.14 7 6 0.03 0.03 -0.01 0.02 -0.02 0.03 0.12 0.05 -0.06 8 1 0.04 0.13 -0.01 0.00 -0.02 0.02 0.29 0.11 -0.04 9 6 0.00 -0.05 0.11 0.14 0.03 0.03 0.06 -0.04 -0.01 10 1 -0.07 -0.23 0.07 0.19 0.12 0.06 0.07 -0.17 -0.03 11 1 -0.05 -0.01 0.28 0.17 0.00 -0.09 0.03 -0.02 0.09 12 6 0.07 -0.11 -0.01 0.17 -0.09 0.02 0.05 -0.01 0.04 13 1 0.19 -0.29 -0.02 0.20 -0.08 0.03 0.02 -0.03 0.03 14 1 0.05 -0.08 0.07 0.28 -0.16 0.00 0.02 0.01 0.08 15 1 0.06 -0.03 -0.20 0.05 -0.16 -0.02 0.10 0.02 0.05 16 8 0.02 0.01 -0.02 -0.20 0.09 -0.06 0.05 0.11 0.07 17 8 0.01 0.05 -0.02 0.05 0.11 -0.02 -0.08 -0.16 0.03 18 8 -0.14 0.11 -0.12 -0.01 -0.01 0.01 0.10 0.02 -0.14 19 8 -0.06 0.00 0.02 0.05 0.02 0.00 -0.07 -0.20 0.04 20 1 -0.24 -0.49 0.42 0.07 0.00 -0.03 -0.06 -0.08 0.01 13 14 15 A A A Frequencies -- 421.1609 471.4384 537.1191 Red. masses -- 3.8491 3.1792 3.6268 Frc consts -- 0.4023 0.4163 0.6165 IR Inten -- 0.8504 6.6109 4.7599 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 -0.13 -0.14 -0.09 -0.05 0.08 -0.05 0.06 2 6 -0.03 0.08 -0.01 0.07 -0.18 -0.01 0.07 -0.07 0.01 3 1 -0.14 0.26 -0.04 -0.01 -0.16 -0.02 0.19 -0.17 0.03 4 1 0.02 0.00 -0.10 0.12 -0.45 -0.04 0.02 0.02 0.10 5 6 0.03 0.04 0.14 0.20 -0.04 0.11 0.01 -0.04 -0.06 6 1 0.22 0.18 0.14 0.35 -0.03 0.12 0.05 -0.11 -0.05 7 6 -0.07 -0.09 0.21 0.13 -0.01 0.10 -0.03 0.15 0.05 8 1 0.03 -0.08 0.21 0.31 0.00 0.11 -0.12 0.37 0.05 9 6 0.01 0.08 -0.01 -0.08 -0.03 -0.07 -0.07 0.26 0.14 10 1 0.07 0.48 0.06 -0.15 -0.03 -0.08 -0.06 0.45 0.17 11 1 0.12 -0.02 -0.37 -0.15 0.01 -0.01 -0.07 0.25 -0.06 12 6 0.00 0.01 -0.01 -0.16 0.07 -0.03 -0.03 0.02 -0.02 13 1 0.00 0.12 0.01 -0.27 0.16 -0.03 0.13 -0.09 -0.02 14 1 0.10 -0.06 -0.10 -0.27 0.14 -0.04 0.17 -0.11 -0.03 15 1 -0.09 -0.08 0.05 0.00 0.10 0.13 -0.29 -0.05 -0.25 16 8 0.15 0.02 -0.05 -0.09 0.10 -0.02 -0.05 -0.02 0.00 17 8 0.06 0.09 -0.06 0.00 0.02 -0.02 -0.01 0.00 0.01 18 8 -0.21 -0.14 -0.03 -0.01 0.05 -0.05 0.13 -0.04 -0.08 19 8 0.02 -0.09 -0.07 -0.01 0.00 0.01 -0.04 -0.21 -0.02 20 1 0.03 -0.25 -0.06 -0.03 -0.04 0.05 -0.07 -0.07 0.00 16 17 18 A A A Frequencies -- 653.9907 771.3609 840.1777 Red. masses -- 3.8154 1.3237 3.1516 Frc consts -- 0.9615 0.4640 1.3108 IR Inten -- 2.4401 1.2396 6.1464 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.21 0.21 0.02 -0.03 -0.03 -0.41 0.46 0.24 2 6 0.06 -0.06 -0.04 0.01 -0.01 0.00 -0.04 0.17 -0.02 3 1 0.19 -0.49 0.01 -0.03 0.03 -0.01 0.10 -0.24 0.03 4 1 0.01 -0.29 0.13 0.03 -0.03 -0.04 -0.12 -0.01 0.19 5 6 0.13 0.12 -0.19 0.00 -0.01 0.03 0.14 0.12 -0.15 6 1 0.04 -0.12 -0.18 -0.02 0.01 0.02 0.34 0.01 -0.12 7 6 -0.10 -0.03 -0.05 0.01 0.01 -0.03 0.08 -0.01 0.11 8 1 -0.35 -0.10 -0.07 0.05 -0.15 -0.03 0.07 -0.01 0.11 9 6 0.00 0.00 0.02 0.04 0.11 -0.04 0.02 0.00 -0.02 10 1 0.06 0.07 0.04 -0.28 -0.37 -0.17 -0.16 -0.02 -0.06 11 1 0.03 -0.03 -0.08 0.07 0.13 0.55 0.01 0.02 0.11 12 6 0.01 -0.01 0.00 0.01 0.03 -0.01 -0.01 0.00 -0.03 13 1 0.10 -0.02 0.01 -0.32 -0.14 -0.10 -0.22 0.02 -0.06 14 1 0.03 -0.02 -0.04 0.29 -0.13 0.31 0.00 0.01 0.10 15 1 -0.04 -0.01 -0.07 -0.16 -0.11 0.03 0.05 -0.02 0.12 16 8 0.10 0.22 0.11 0.01 0.02 0.00 -0.09 -0.22 0.01 17 8 -0.07 -0.13 0.06 0.00 0.00 -0.01 0.00 0.01 0.06 18 8 -0.11 -0.07 0.05 -0.04 -0.05 0.04 -0.03 0.01 0.00 19 8 0.02 0.01 -0.02 0.01 -0.02 -0.02 0.00 -0.02 -0.02 20 1 0.05 -0.05 -0.06 0.02 -0.03 -0.03 0.00 -0.03 -0.01 19 20 21 A A A Frequencies -- 908.4428 960.2204 964.5667 Red. masses -- 1.7109 1.9744 2.7267 Frc consts -- 0.8319 1.0726 1.4947 IR Inten -- 2.3004 8.3334 26.6889 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.05 0.11 -0.01 0.10 0.15 -0.07 0.08 0.04 2 6 -0.05 -0.02 -0.05 -0.09 0.07 -0.03 0.00 0.03 -0.01 3 1 0.29 -0.20 0.01 0.17 -0.14 0.02 0.00 -0.05 0.00 4 1 -0.21 0.35 0.22 -0.23 0.32 0.22 -0.01 -0.04 0.03 5 6 -0.09 -0.06 -0.04 -0.03 -0.12 -0.02 0.00 -0.02 0.00 6 1 0.08 -0.23 -0.01 0.06 -0.31 0.00 0.05 -0.05 0.00 7 6 0.00 0.05 0.13 0.14 -0.05 0.00 -0.08 -0.18 0.05 8 1 0.03 0.20 0.14 0.29 -0.21 0.01 -0.07 0.06 0.05 9 6 0.00 -0.05 -0.06 0.07 0.03 0.06 0.02 -0.03 0.05 10 1 -0.27 0.07 -0.09 0.29 -0.12 0.08 -0.14 0.15 0.05 11 1 0.02 -0.05 0.01 -0.02 0.10 0.08 0.46 -0.31 0.00 12 6 0.07 -0.03 -0.03 -0.13 0.03 -0.01 -0.04 0.09 -0.04 13 1 -0.31 0.10 -0.06 0.20 -0.05 0.03 -0.25 -0.17 -0.12 14 1 -0.03 0.05 0.16 -0.09 -0.01 -0.21 0.33 -0.15 0.22 15 1 0.32 -0.03 0.34 -0.30 0.05 -0.31 -0.40 -0.13 -0.12 16 8 0.04 0.08 0.01 0.03 0.06 0.00 0.02 0.02 0.01 17 8 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 0.02 0.02 -0.02 -0.03 -0.01 0.02 0.11 -0.02 -0.17 19 8 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.04 0.12 0.12 20 1 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.03 0.07 22 23 24 A A A Frequencies -- 1032.7295 1063.5182 1066.7978 Red. masses -- 3.6111 1.7275 2.5734 Frc consts -- 2.2692 1.1513 1.7255 IR Inten -- 0.6307 13.4399 12.6182 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.11 0.09 0.36 -0.31 -0.04 0.19 -0.24 -0.17 2 6 0.00 0.02 -0.03 -0.03 -0.13 -0.05 -0.02 -0.06 0.05 3 1 0.10 -0.15 0.00 0.32 -0.05 -0.02 -0.09 0.26 0.01 4 1 -0.05 0.01 0.09 -0.13 0.34 0.06 0.05 0.10 -0.15 5 6 0.01 -0.01 0.04 -0.01 0.17 -0.01 0.00 0.06 -0.09 6 1 0.16 -0.10 0.06 0.23 0.31 0.00 -0.19 0.26 -0.13 7 6 0.02 0.08 -0.05 -0.01 0.03 0.04 0.09 0.08 0.03 8 1 0.29 -0.10 -0.04 0.21 -0.10 0.06 -0.15 0.26 0.02 9 6 -0.10 0.10 -0.08 0.00 -0.05 -0.06 0.18 0.00 0.11 10 1 -0.05 -0.08 -0.09 0.17 -0.16 -0.05 0.14 0.03 0.11 11 1 -0.48 0.34 0.03 0.10 -0.11 -0.01 0.08 0.07 0.10 12 6 0.09 -0.05 0.09 -0.01 0.05 0.05 -0.11 -0.05 -0.13 13 1 0.31 0.07 0.15 0.20 -0.13 0.05 -0.37 0.16 -0.14 14 1 -0.07 0.05 -0.09 0.18 -0.08 -0.03 -0.35 0.12 -0.08 15 1 0.25 0.08 0.05 -0.24 -0.01 -0.19 0.15 0.02 0.13 16 8 0.00 -0.02 -0.01 -0.02 -0.03 0.00 -0.01 0.00 0.00 17 8 0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.03 18 8 0.01 -0.26 -0.12 -0.01 -0.01 -0.01 -0.03 -0.13 -0.03 19 8 -0.06 0.16 0.14 0.00 0.00 0.00 -0.02 0.06 0.05 20 1 0.07 -0.15 -0.02 0.00 -0.01 0.00 0.04 -0.10 -0.03 25 26 27 A A A Frequencies -- 1103.5294 1148.5213 1171.9507 Red. masses -- 2.3022 2.3733 2.0590 Frc consts -- 1.6518 1.8445 1.6662 IR Inten -- 1.5513 13.4966 8.3004 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.25 0.15 0.13 -0.14 -0.07 -0.12 0.08 -0.02 2 6 0.07 0.04 -0.06 -0.12 0.03 0.09 0.06 -0.01 -0.02 3 1 0.09 -0.30 -0.02 -0.14 0.42 0.06 -0.04 -0.14 -0.02 4 1 0.02 -0.21 0.12 -0.09 0.34 -0.05 0.09 -0.19 -0.03 5 6 -0.03 -0.02 0.13 0.20 -0.12 -0.04 -0.11 0.03 -0.03 6 1 0.17 -0.19 0.17 0.32 -0.17 -0.03 -0.52 0.02 -0.07 7 6 -0.12 0.20 -0.02 0.01 0.11 -0.08 0.19 0.06 0.00 8 1 -0.01 0.38 0.00 -0.21 0.28 -0.09 0.30 0.17 0.02 9 6 0.10 -0.09 -0.03 -0.07 -0.08 -0.02 -0.08 -0.09 0.03 10 1 0.36 -0.25 -0.01 -0.01 0.11 0.01 -0.09 0.29 0.08 11 1 0.30 -0.21 -0.01 0.04 -0.17 -0.20 -0.06 -0.13 -0.24 12 6 -0.06 0.01 -0.03 0.04 0.07 0.01 0.04 0.09 0.00 13 1 -0.05 -0.05 -0.05 -0.04 -0.12 -0.04 -0.10 -0.15 -0.07 14 1 0.00 -0.03 -0.05 0.28 -0.09 0.15 0.33 -0.09 0.19 15 1 -0.11 -0.01 -0.08 -0.16 -0.07 -0.02 -0.21 -0.09 -0.01 16 8 -0.01 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.01 17 8 0.01 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.02 18 8 -0.01 -0.05 0.03 -0.03 -0.05 0.04 -0.05 -0.05 0.04 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.01 -0.03 -0.02 0.03 -0.06 -0.04 0.03 -0.07 -0.03 28 29 30 A A A Frequencies -- 1200.9019 1229.0942 1293.6360 Red. masses -- 2.4579 4.2815 1.3537 Frc consts -- 2.0885 3.8108 1.3347 IR Inten -- 1.2551 7.7928 2.3232 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.02 -0.17 0.11 -0.11 -0.02 -0.05 -0.04 -0.12 2 6 0.04 0.03 0.09 -0.03 -0.03 0.02 0.02 0.01 0.06 3 1 -0.32 0.20 0.03 0.04 0.14 0.02 -0.13 0.09 0.03 4 1 0.18 -0.20 -0.17 -0.01 0.10 -0.06 0.10 -0.08 -0.11 5 6 -0.05 -0.08 -0.15 0.08 0.12 0.00 -0.05 0.00 -0.07 6 1 -0.14 -0.04 -0.17 -0.44 -0.66 0.05 0.32 -0.16 -0.03 7 6 0.00 0.06 0.20 0.00 -0.01 0.05 -0.06 0.04 0.03 8 1 -0.09 0.17 0.19 -0.22 -0.06 0.04 0.39 -0.42 0.05 9 6 0.04 -0.02 -0.17 0.02 0.01 -0.04 -0.05 -0.01 0.05 10 1 0.02 -0.29 -0.21 -0.06 -0.04 -0.06 0.50 -0.18 0.12 11 1 0.05 -0.01 0.14 0.04 0.00 0.07 -0.13 0.03 -0.09 12 6 -0.04 0.01 0.10 -0.01 -0.01 0.02 0.03 0.02 -0.07 13 1 0.38 -0.09 0.14 0.09 0.00 0.04 -0.17 -0.01 -0.10 14 1 0.04 -0.06 -0.20 -0.04 0.00 -0.07 0.08 0.01 0.18 15 1 -0.14 0.09 -0.23 -0.01 0.03 -0.05 0.03 -0.08 0.15 16 8 0.02 0.03 -0.01 -0.07 -0.05 0.29 0.00 0.01 0.03 17 8 -0.01 -0.01 0.03 0.06 0.03 -0.32 0.00 0.00 -0.02 18 8 0.02 0.00 -0.04 0.00 0.00 -0.02 0.01 0.01 -0.02 19 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 1322.7911 1353.8004 1381.5807 Red. masses -- 1.2038 1.2827 1.3933 Frc consts -- 1.2411 1.3851 1.5670 IR Inten -- 1.7665 4.6402 1.7056 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.03 -0.08 0.01 -0.02 -0.05 -0.12 0.15 0.14 2 6 0.01 0.00 0.03 0.01 0.01 0.01 0.01 0.00 -0.05 3 1 -0.05 0.03 0.02 -0.02 -0.03 0.01 -0.06 0.04 -0.06 4 1 0.05 -0.02 -0.07 0.02 -0.04 -0.01 -0.11 0.14 0.17 5 6 -0.02 0.00 -0.05 -0.05 0.00 -0.02 0.04 -0.11 -0.01 6 1 0.24 0.00 -0.03 0.37 0.15 0.00 -0.16 0.83 -0.11 7 6 -0.02 0.00 -0.06 -0.02 -0.11 -0.03 -0.01 0.01 0.02 8 1 0.61 0.17 -0.01 0.11 0.67 0.01 0.05 0.02 0.02 9 6 -0.01 0.04 0.01 0.04 -0.01 -0.01 -0.05 0.03 0.00 10 1 -0.32 0.17 -0.03 0.04 -0.09 -0.02 0.21 -0.15 0.02 11 1 0.48 -0.26 0.07 -0.44 0.29 -0.05 0.13 -0.08 -0.01 12 6 -0.02 -0.05 0.02 0.02 0.03 0.01 0.00 -0.01 -0.02 13 1 0.10 0.08 0.07 -0.10 -0.05 -0.04 0.05 0.03 0.00 14 1 -0.14 0.02 -0.09 0.03 0.02 -0.01 0.03 -0.02 0.08 15 1 0.09 0.05 -0.02 -0.11 -0.03 -0.06 0.08 0.00 0.07 16 8 0.00 0.00 0.03 0.00 0.00 0.05 -0.01 0.01 0.08 17 8 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 18 8 -0.01 -0.01 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 -0.05 0.11 0.08 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1393.7947 1406.4652 1418.8644 Red. masses -- 1.3321 1.2708 1.2670 Frc consts -- 1.5247 1.4811 1.5029 IR Inten -- 3.9114 35.4778 19.7785 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.02 -0.06 0.00 -0.03 -0.06 -0.18 0.13 0.16 2 6 0.03 0.00 0.00 0.01 0.00 0.01 0.02 -0.05 -0.02 3 1 -0.10 -0.05 0.00 -0.02 -0.05 0.01 -0.03 0.24 -0.04 4 1 0.01 0.00 0.03 0.01 -0.01 -0.01 -0.04 0.21 0.04 5 6 -0.08 -0.03 0.00 -0.04 0.03 0.01 0.05 0.00 -0.01 6 1 0.48 0.26 0.01 0.16 -0.10 0.04 -0.30 -0.06 -0.03 7 6 0.03 0.06 -0.02 0.06 -0.06 0.00 -0.08 -0.01 0.02 8 1 -0.26 -0.41 -0.05 -0.22 0.25 0.00 0.35 0.04 0.05 9 6 0.07 -0.06 0.01 -0.07 0.05 -0.01 0.03 -0.02 0.00 10 1 -0.38 0.27 -0.02 0.26 -0.16 0.02 -0.04 -0.01 -0.01 11 1 -0.13 0.06 -0.02 0.16 -0.09 0.03 -0.15 0.09 -0.03 12 6 -0.01 0.02 0.03 -0.02 -0.01 -0.02 0.06 0.00 0.03 13 1 -0.04 -0.07 0.00 0.12 0.07 0.02 -0.29 -0.04 -0.04 14 1 -0.01 0.00 -0.12 0.09 -0.06 0.13 -0.19 0.14 -0.17 15 1 -0.10 0.01 -0.09 0.15 0.05 0.10 -0.22 -0.08 -0.18 16 8 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 17 8 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.02 0.02 0.00 0.02 0.03 0.03 0.03 0.03 0.02 19 8 -0.02 0.00 0.00 -0.04 0.02 0.00 -0.03 0.01 0.00 20 1 0.12 -0.27 -0.21 0.27 -0.59 -0.44 0.18 -0.39 -0.30 37 38 39 A A A Frequencies -- 1421.7212 1424.2722 1489.0514 Red. masses -- 1.4343 1.2907 1.0750 Frc consts -- 1.7081 1.5426 1.4044 IR Inten -- 17.3327 12.5479 3.6400 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.13 -0.09 -0.36 0.21 0.21 0.03 0.00 0.04 2 6 -0.05 0.06 0.01 0.06 -0.10 -0.02 0.00 0.00 0.00 3 1 0.18 -0.22 0.05 -0.18 0.41 -0.08 0.01 0.03 0.00 4 1 0.03 -0.21 -0.09 -0.05 0.34 0.10 0.00 -0.04 0.01 5 6 0.06 -0.03 -0.01 -0.03 0.04 0.00 0.00 0.00 0.00 6 1 -0.26 0.11 -0.05 0.08 -0.16 0.03 0.01 0.02 0.00 7 6 -0.09 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 8 1 0.32 -0.03 0.04 0.04 0.02 -0.01 0.02 0.04 -0.01 9 6 0.08 -0.04 0.01 0.04 -0.02 0.01 -0.03 -0.04 -0.06 10 1 -0.17 0.09 -0.01 -0.10 0.08 0.00 0.35 0.56 0.12 11 1 -0.24 0.15 -0.03 -0.09 0.07 0.01 -0.02 0.04 0.68 12 6 -0.08 0.03 -0.04 -0.08 0.01 -0.04 0.00 0.01 0.00 13 1 0.33 -0.10 0.02 0.33 -0.04 0.03 -0.04 -0.16 -0.04 14 1 0.27 -0.18 0.13 0.25 -0.17 0.16 -0.01 0.00 -0.15 15 1 0.20 0.08 0.25 0.22 0.09 0.23 0.04 -0.02 0.09 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.10 -0.21 -0.16 -0.04 0.08 0.06 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1497.7277 1503.2640 1505.5714 Red. masses -- 1.0518 1.0476 1.0447 Frc consts -- 1.3900 1.3949 1.3952 IR Inten -- 8.8692 8.1149 5.5290 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.08 0.59 -0.34 0.14 0.02 0.02 -0.02 -0.03 2 6 -0.03 0.00 -0.03 -0.04 -0.02 0.03 0.01 0.00 0.00 3 1 0.20 0.47 -0.04 0.61 0.05 0.08 -0.08 -0.03 -0.01 4 1 0.03 -0.49 0.01 0.24 0.15 -0.61 -0.03 0.01 0.07 5 6 -0.03 -0.01 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 6 1 0.11 0.00 -0.02 0.02 0.09 0.01 -0.02 0.00 0.00 7 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 -0.02 0.00 -0.06 0.00 0.00 0.05 -0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 10 1 -0.02 -0.03 -0.01 0.02 0.01 0.00 0.06 0.10 0.03 11 1 0.01 -0.01 -0.04 0.00 0.00 0.02 -0.09 0.03 0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 13 1 -0.02 0.03 0.00 -0.03 0.06 0.01 -0.25 0.54 0.08 14 1 0.02 -0.02 0.00 0.03 -0.02 0.01 0.30 -0.22 0.14 15 1 0.01 0.03 -0.04 0.02 0.04 -0.06 0.17 0.36 -0.52 16 8 0.00 0.00 0.01 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 8 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 1 0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1513.6145 3051.4587 3054.6405 Red. masses -- 1.0532 1.0387 1.0644 Frc consts -- 1.4217 5.6987 5.8514 IR Inten -- 6.4772 19.0674 17.4033 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 8 1 0.00 0.01 0.00 0.00 0.00 0.03 0.02 0.01 -0.23 9 6 0.02 -0.03 -0.03 0.00 0.00 0.02 0.00 -0.02 -0.07 10 1 -0.01 0.14 -0.01 0.04 0.03 -0.20 -0.16 -0.14 0.83 11 1 -0.05 0.03 0.12 -0.04 -0.06 0.01 0.20 0.32 -0.04 12 6 0.02 -0.02 -0.04 -0.03 0.01 -0.04 -0.01 0.00 0.00 13 1 0.34 0.38 0.11 -0.13 -0.13 0.66 -0.02 -0.02 0.09 14 1 -0.27 0.22 0.60 0.27 0.43 -0.04 0.07 0.12 -0.01 15 1 -0.36 -0.26 -0.06 0.25 -0.36 -0.19 0.10 -0.14 -0.07 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 8 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 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3072.0892 3074.8418 3093.3387 Red. masses -- 1.0371 1.0819 1.0864 Frc consts -- 5.7671 6.0270 6.1251 IR Inten -- 13.2973 2.4849 17.2665 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.40 0.17 0.03 0.05 -0.02 0.01 0.00 0.00 2 6 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.04 -0.04 -0.53 -0.01 0.01 0.10 0.01 -0.01 -0.13 4 1 0.62 0.08 0.29 -0.08 -0.01 -0.03 -0.02 -0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 -0.08 6 1 0.01 -0.01 -0.09 0.03 -0.03 -0.34 -0.07 0.08 0.91 7 6 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.03 8 1 -0.01 0.00 0.11 -0.07 -0.03 0.89 -0.02 -0.01 0.33 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 10 1 -0.01 0.00 0.03 -0.03 -0.02 0.14 -0.01 0.00 0.03 11 1 0.01 0.02 0.00 0.10 0.16 -0.02 0.08 0.12 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 15 1 0.00 0.00 0.00 0.03 -0.04 -0.02 0.01 -0.02 -0.01 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 8 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 1 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 -- 3107.3410 3125.4032 3134.7976 Red. masses -- 1.0977 1.1018 1.1019 Frc consts -- 6.2445 6.3411 6.3801 IR Inten -- 0.9359 32.4582 25.5814 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 0.00 -0.13 -0.01 0.00 0.07 0.00 0.00 -0.02 9 6 -0.04 -0.06 0.03 0.02 0.02 -0.02 -0.02 -0.02 0.01 10 1 0.06 0.04 -0.32 -0.04 -0.03 0.24 0.02 0.02 -0.11 11 1 0.41 0.66 -0.05 -0.15 -0.24 0.02 0.17 0.27 -0.02 12 6 0.02 0.03 -0.03 0.05 -0.02 -0.07 -0.01 -0.09 0.00 13 1 -0.06 -0.05 0.30 -0.10 -0.13 0.61 0.02 0.01 -0.15 14 1 -0.20 -0.32 0.02 -0.10 -0.17 0.00 0.40 0.61 -0.05 15 1 -0.03 0.06 0.02 -0.34 0.49 0.23 -0.31 0.42 0.22 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 8 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 1 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 -- 3152.3046 3168.1942 3829.4332 Red. masses -- 1.1022 1.1024 1.0685 Frc consts -- 6.4530 6.5193 9.2322 IR Inten -- 12.5067 5.5117 34.1257 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.34 -0.16 0.32 0.66 -0.26 0.00 0.00 0.00 2 6 -0.06 -0.04 -0.06 -0.03 -0.05 0.07 0.00 0.00 0.00 3 1 -0.07 0.04 0.55 0.05 -0.06 -0.61 0.00 0.00 0.00 4 1 0.64 0.08 0.29 0.04 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 0.01 0.09 0.01 -0.01 -0.09 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 18 8 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 0.05 0.01 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.86 -0.08 -0.50 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 983.111981355.653632013.56622 X 0.98280 -0.18377 0.01810 Y 0.18361 0.98295 0.01015 Z -0.01966 -0.00665 0.99978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08810 0.06389 0.04302 Rotational constants (GHZ): 1.83574 1.33127 0.89629 Zero-point vibrational energy 435733.0 (Joules/Mol) 104.14268 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.14 115.39 156.18 177.10 272.12 (Kelvin) 292.40 336.56 374.20 378.12 418.68 480.66 542.59 605.96 678.29 772.79 940.95 1109.81 1208.83 1307.04 1381.54 1387.79 1485.87 1530.16 1534.88 1587.73 1652.46 1686.17 1727.83 1768.39 1861.25 1903.20 1947.81 1987.78 2005.36 2023.59 2041.43 2045.54 2049.21 2142.41 2154.89 2162.86 2166.18 2177.75 4390.36 4394.94 4420.05 4424.01 4450.62 4470.77 4496.75 4510.27 4535.46 4558.32 5509.69 Zero-point correction= 0.165962 (Hartree/Particle) Thermal correction to Energy= 0.176981 Thermal correction to Enthalpy= 0.177925 Thermal correction to Gibbs Free Energy= 0.128663 Sum of electronic and zero-point Energies= -497.695323 Sum of electronic and thermal Energies= -497.684304 Sum of electronic and thermal Enthalpies= -497.683359 Sum of electronic and thermal Free Energies= -497.732622 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.057 38.500 103.682 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.374 Vibrational 109.280 32.538 32.316 Vibration 1 0.595 1.978 4.812 Vibration 2 0.600 1.963 3.886 Vibration 3 0.606 1.942 3.295 Vibration 4 0.610 1.930 3.051 Vibration 5 0.633 1.855 2.236 Vibration 6 0.639 1.835 2.104 Vibration 7 0.654 1.789 1.849 Vibration 8 0.668 1.746 1.661 Vibration 9 0.670 1.741 1.643 Vibration 10 0.687 1.690 1.468 Vibration 11 0.716 1.607 1.240 Vibration 12 0.748 1.519 1.051 Vibration 13 0.784 1.424 0.888 Vibration 14 0.828 1.313 0.734 Vibration 15 0.892 1.168 0.572 Q Log10(Q) Ln(Q) Total Bot 0.659792D-59 -59.180593 -136.268351 Total V=0 0.143362D+18 17.156433 39.504146 Vib (Bot) 0.911798D-73 -73.040101 -168.181048 Vib (Bot) 1 0.412266D+01 0.615178 1.416500 Vib (Bot) 2 0.256775D+01 0.409553 0.943031 Vib (Bot) 3 0.188737D+01 0.275858 0.635186 Vib (Bot) 4 0.165901D+01 0.219850 0.506223 Vib (Bot) 5 0.105854D+01 0.024707 0.056891 Vib (Bot) 6 0.979907D+00 -0.008815 -0.020297 Vib (Bot) 7 0.840538D+00 -0.075443 -0.173713 Vib (Bot) 8 0.746778D+00 -0.126809 -0.291988 Vib (Bot) 9 0.738033D+00 -0.131924 -0.303767 Vib (Bot) 10 0.656815D+00 -0.182557 -0.420352 Vib (Bot) 11 0.557886D+00 -0.253454 -0.583600 Vib (Bot) 12 0.480400D+00 -0.318397 -0.733136 Vib (Bot) 13 0.416548D+00 -0.380335 -0.875755 Vib (Bot) 14 0.357353D+00 -0.446903 -1.029032 Vib (Bot) 15 0.295775D+00 -0.529039 -1.218157 Vib (V=0) 0.198118D+04 3.296924 7.591449 Vib (V=0) 1 0.465287D+01 0.667721 1.537485 Vib (V=0) 2 0.311598D+01 0.493595 1.136544 Vib (V=0) 3 0.245248D+01 0.389605 0.897100 Vib (V=0) 4 0.223272D+01 0.348835 0.803222 Vib (V=0) 5 0.167069D+01 0.222895 0.513235 Vib (V=0) 6 0.160010D+01 0.204147 0.470066 Vib (V=0) 7 0.147801D+01 0.169677 0.390697 Vib (V=0) 8 0.139871D+01 0.145727 0.335549 Vib (V=0) 9 0.139146D+01 0.143469 0.330350 Vib (V=0) 10 0.132547D+01 0.122371 0.281770 Vib (V=0) 11 0.124916D+01 0.096617 0.222470 Vib (V=0) 12 0.119339D+01 0.076781 0.176795 Vib (V=0) 13 0.115078D+01 0.060991 0.140438 Vib (V=0) 14 0.111457D+01 0.047109 0.108472 Vib (V=0) 15 0.108093D+01 0.033799 0.077824 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.586415D+06 5.768205 13.281783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004253 0.000004094 -0.000001186 2 6 0.000003558 0.000004157 -0.000000546 3 1 -0.000002236 -0.000000119 0.000004560 4 1 0.000000236 -0.000003181 -0.000000083 5 6 -0.000002819 -0.000033833 0.000004884 6 1 0.000005908 0.000001494 -0.000005412 7 6 -0.000003541 -0.000009020 0.000007572 8 1 0.000001434 -0.000003363 0.000002150 9 6 -0.000008636 0.000001145 0.000006059 10 1 0.000000271 0.000000303 -0.000004659 11 1 -0.000000988 -0.000003408 -0.000001281 12 6 0.000000650 0.000003077 -0.000001203 13 1 0.000000366 0.000001515 0.000004053 14 1 0.000003275 0.000004714 0.000000237 15 1 -0.000000634 0.000001186 -0.000000945 16 8 -0.000002246 0.000014059 0.000028499 17 8 0.000007701 -0.000002307 -0.000031179 18 8 -0.000000731 0.000018148 -0.000014439 19 8 -0.000001522 -0.000002610 0.000000561 20 1 0.000004206 0.000003949 0.000002356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033833 RMS 0.000008532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032359 RMS 0.000005282 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 --- 0.00175 0.00235 0.00282 0.00323 0.00690 Eigenvalues --- 0.00733 0.00927 0.03500 0.03575 0.03839 Eigenvalues --- 0.04035 0.04403 0.04554 0.04586 0.04596 Eigenvalues --- 0.05529 0.05773 0.06634 0.07166 0.07354 Eigenvalues --- 0.10714 0.12249 0.12581 0.13356 0.13838 Eigenvalues --- 0.14515 0.15880 0.16677 0.17789 0.18925 Eigenvalues --- 0.20244 0.21259 0.21653 0.25316 0.27796 Eigenvalues --- 0.28873 0.29518 0.31485 0.31844 0.33207 Eigenvalues --- 0.33401 0.33633 0.33814 0.34139 0.34384 Eigenvalues --- 0.34429 0.34645 0.34821 0.35103 0.35400 Eigenvalues --- 0.35831 0.43761 0.52580 0.53023 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050532 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 0.00000 0.00000 0.00001 0.00001 2.05458 R2 2.05534 0.00000 0.00000 0.00002 0.00002 2.05537 R3 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R4 2.85564 0.00001 0.00000 0.00005 0.00005 2.85569 R5 2.06186 0.00001 0.00000 0.00002 0.00002 2.06187 R6 2.89991 -0.00001 0.00000 -0.00003 -0.00003 2.89988 R7 2.76055 -0.00001 0.00000 -0.00011 -0.00011 2.76044 R8 2.06388 0.00000 0.00000 -0.00001 -0.00001 2.06387 R9 2.87590 -0.00001 0.00000 -0.00003 -0.00003 2.87587 R10 2.68932 0.00002 0.00000 0.00009 0.00009 2.68941 R11 2.06537 0.00000 0.00000 0.00001 0.00001 2.06538 R12 2.05992 0.00000 0.00000 0.00001 0.00001 2.05993 R13 2.87619 0.00000 0.00000 0.00001 0.00001 2.87619 R14 2.06181 0.00000 0.00000 0.00001 0.00001 2.06183 R15 2.05872 0.00000 0.00000 0.00001 0.00001 2.05874 R16 2.05837 0.00000 0.00000 0.00000 0.00000 2.05837 R17 2.46006 -0.00003 0.00000 -0.00006 -0.00006 2.46000 R18 2.69303 0.00000 0.00000 0.00000 0.00000 2.69303 R19 1.81914 0.00001 0.00000 0.00001 0.00001 1.81915 A1 1.89458 0.00000 0.00000 0.00001 0.00001 1.89459 A2 1.89943 0.00000 0.00000 -0.00002 -0.00002 1.89941 A3 1.91367 0.00001 0.00000 0.00007 0.00007 1.91373 A4 1.90602 0.00000 0.00000 -0.00002 -0.00002 1.90600 A5 1.93397 0.00000 0.00000 -0.00002 -0.00002 1.93395 A6 1.91572 0.00000 0.00000 -0.00001 -0.00001 1.91571 A7 1.93176 0.00000 0.00000 0.00001 0.00001 1.93177 A8 2.01850 0.00000 0.00000 -0.00012 -0.00012 2.01838 A9 1.92235 0.00000 0.00000 -0.00003 -0.00003 1.92233 A10 1.90149 0.00000 0.00000 -0.00008 -0.00008 1.90142 A11 1.77965 0.00000 0.00000 0.00006 0.00006 1.77971 A12 1.89461 0.00001 0.00000 0.00018 0.00018 1.89479 A13 1.90082 0.00001 0.00000 0.00010 0.00010 1.90092 A14 1.96224 -0.00001 0.00000 0.00004 0.00004 1.96228 A15 1.92067 0.00000 0.00000 -0.00020 -0.00020 1.92046 A16 1.93015 0.00000 0.00000 -0.00003 -0.00003 1.93012 A17 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A18 1.84723 0.00001 0.00000 0.00008 0.00008 1.84731 A19 1.89050 0.00000 0.00000 0.00003 0.00003 1.89053 A20 1.88582 0.00000 0.00000 0.00003 0.00003 1.88585 A21 1.97275 -0.00001 0.00000 -0.00005 -0.00005 1.97270 A22 1.86296 0.00000 0.00000 -0.00002 -0.00002 1.86294 A23 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A24 1.92204 0.00000 0.00000 0.00001 0.00001 1.92205 A25 1.93504 0.00000 0.00000 0.00000 0.00000 1.93504 A26 1.93972 0.00000 0.00000 0.00001 0.00001 1.93973 A27 1.93399 0.00000 0.00000 -0.00001 -0.00001 1.93398 A28 1.88927 0.00000 0.00000 -0.00001 -0.00001 1.88927 A29 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A30 1.88280 0.00000 0.00000 0.00001 0.00001 1.88280 A31 1.96246 0.00001 0.00000 0.00002 0.00002 1.96248 A32 1.91370 0.00000 0.00000 -0.00002 -0.00002 1.91369 A33 1.76359 0.00000 0.00000 0.00000 0.00000 1.76359 D1 -1.07130 0.00000 0.00000 0.00012 0.00012 -1.07119 D2 1.10151 0.00000 0.00000 -0.00008 -0.00008 1.10143 D3 -3.02599 0.00000 0.00000 0.00005 0.00005 -3.02594 D4 3.12089 0.00000 0.00000 0.00007 0.00007 3.12097 D5 -0.98948 0.00000 0.00000 -0.00012 -0.00012 -0.98960 D6 1.16621 0.00000 0.00000 0.00001 0.00001 1.16622 D7 1.01433 0.00000 0.00000 0.00013 0.00013 1.01446 D8 -3.09604 0.00000 0.00000 -0.00006 -0.00006 -3.09611 D9 -0.94035 0.00000 0.00000 0.00006 0.00006 -0.94029 D10 1.09309 0.00000 0.00000 -0.00057 -0.00057 1.09251 D11 -3.04466 0.00000 0.00000 -0.00051 -0.00051 -3.04517 D12 -0.99034 0.00000 0.00000 -0.00051 -0.00051 -0.99085 D13 -3.00168 0.00000 0.00000 -0.00072 -0.00072 -3.00240 D14 -0.85624 0.00000 0.00000 -0.00066 -0.00066 -0.85690 D15 1.19808 0.00000 0.00000 -0.00066 -0.00066 1.19742 D16 -1.07709 0.00000 0.00000 -0.00060 -0.00060 -1.07769 D17 1.06835 0.00000 0.00000 -0.00053 -0.00053 1.06781 D18 3.12267 0.00000 0.00000 -0.00054 -0.00054 3.12214 D19 -1.08829 0.00000 0.00000 -0.00048 -0.00048 -1.08877 D20 -3.13965 0.00000 0.00000 -0.00051 -0.00051 -3.14017 D21 1.13792 0.00000 0.00000 -0.00053 -0.00053 1.13739 D22 1.16244 0.00000 0.00000 -0.00027 -0.00027 1.16216 D23 -0.84952 0.00000 0.00000 -0.00028 -0.00028 -0.84980 D24 -2.98097 0.00000 0.00000 -0.00028 -0.00028 -2.98125 D25 -2.99187 0.00000 0.00000 -0.00013 -0.00013 -2.99201 D26 1.27936 0.00000 0.00000 -0.00015 -0.00015 1.27921 D27 -0.85209 0.00000 0.00000 -0.00014 -0.00014 -0.85224 D28 -0.93491 0.00000 0.00000 -0.00010 -0.00010 -0.93501 D29 -2.94687 0.00000 0.00000 -0.00011 -0.00011 -2.94698 D30 1.20486 0.00000 0.00000 -0.00011 -0.00011 1.20475 D31 1.49807 0.00001 0.00000 0.00066 0.00066 1.49874 D32 -0.58487 0.00000 0.00000 0.00066 0.00066 -0.58421 D33 -2.66081 0.00000 0.00000 0.00065 0.00065 -2.66016 D34 1.06242 0.00000 0.00000 -0.00012 -0.00012 1.06230 D35 -1.03971 0.00000 0.00000 -0.00012 -0.00012 -1.03983 D36 -3.13297 0.00000 0.00000 -0.00012 -0.00012 -3.13309 D37 -3.10088 0.00000 0.00000 -0.00011 -0.00011 -3.10099 D38 1.08017 0.00000 0.00000 -0.00011 -0.00011 1.08006 D39 -1.01309 0.00000 0.00000 -0.00012 -0.00012 -1.01320 D40 -1.04861 0.00000 0.00000 -0.00013 -0.00013 -1.04874 D41 3.13244 0.00000 0.00000 -0.00012 -0.00012 3.13232 D42 1.03918 0.00000 0.00000 -0.00013 -0.00013 1.03905 D43 1.88903 0.00000 0.00000 0.00032 0.00032 1.88936 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001613 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.598709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0911 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5346 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4608 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5219 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4231 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(9,12) 1.522 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3018 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4251 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5512 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8293 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.645 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2069 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8083 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7625 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.6816 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.6518 -DE/DX = 0.0 ! ! A9 A(2,5,16) 110.1428 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9476 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.9665 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.5531 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.909 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.4283 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.0462 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5892 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.9538 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.8385 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.3176 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0495 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0304 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7398 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3499 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1248 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8697 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1379 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8096 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2473 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7676 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8764 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.4408 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.647 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.0461 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.3812 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.1116 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.3763 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.8141 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.6931 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.8191 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.117 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.3902 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.8781 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.6293 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -174.4462 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -56.742 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -171.9836 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -49.0591 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 68.6451 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.7127 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 61.2117 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 178.916 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -62.3545 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -179.8888 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 65.1979 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 66.6027 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.6738 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -170.7972 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -171.4216 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 73.3019 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -48.8214 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -53.5666 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -168.8431 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 69.0335 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 85.8333 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -33.5107 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -152.4529 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.8722 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.571 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.506 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.6675 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.8893 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.0457 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.081 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.4758 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.5408 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) 108.2335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE234\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-1.44529841,2.0969473149,-0.6593076667\C,-1.885233 5519,1.1795795599,-0.2759442693\H,-1.9942076546,1.2723012115,0.8022440 218\H,-2.8684440752,1.0466580268,-0.7253513389\C,-1.0000737479,0.00624 16915,-0.6271035051\H,-0.909098602,-0.0974885856,-1.7094321793\C,0.404 1804694,0.0249125633,-0.0085475211\H,0.3124461604,-0.0156220106,1.0789 981623\C,1.2768643472,-1.1144419565,-0.5148587011\H,1.4701737569,-0.95 26028072,-1.5783287706\H,0.7043098241,-2.0387507685,-0.4369265683\C,2. 5877026483,-1.2445641309,0.2475661755\H,2.40450599,-1.4473763409,1.303 8463457\H,3.1779302193,-0.3319312711,0.1728084616\H,3.1864665813,-2.06 34310741,-0.1491500266\O,-1.6545029853,-1.246175361,-0.2567420565\O,-1 .8675210573,-1.3356392605,1.0243983249\O,1.0809852438,1.2231812004,-0. 3709976385\O,0.7427696904,2.2605570137,0.5457056817\H,1.5660641529,2.3 483949848,1.0367890684\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.861 2848\S2=0.75463\S2-1=0.\S2A=0.750014\RMSD=1.832e-09\RMSF=8.532e-06\Zer oPoint=0.1659619\Thermal=0.1769812\Dipole=0.7656551,0.3094778,-0.11701 47\DipoleDeriv=0.0816965,-0.0494672,0.0363337,-0.0317373,-0.0312848,0. 0515229,0.0359589,0.0331065,0.0693441,-0.0465612,0.0697549,0.0598011,0 .0026176,-0.0665951,0.0041734,0.0366704,0.0148415,0.0204069,0.0643779, 0.0242883,-0.019389,0.0224973,0.0614528,0.0152746,0.0200845,-0.0361354 ,-0.0600209,-0.1169002,0.023394,-0.0667004,-0.0148824,0.0584493,-0.031 9014,-0.0712732,-0.0200928,0.0442206,0.306874,0.0017909,-0.024181,0.08 92849,0.4403277,-0.0921199,-0.08,-0.0622352,0.3176821,0.0238017,-0.006 28,0.0381703,-0.009274,-0.0015601,-0.0366604,0.022785,-0.0197356,-0.09 37998,0.4859424,0.2177396,-0.0068532,0.1697982,0.5200927,0.0532761,-0. 000502,-0.029571,0.1308217,0.0145961,-0.0372786,-0.0097532,0.0029353,0 .0121852,-0.0339481,-0.0053593,0.0181323,-0.0706757,0.0288353,-0.01756 16,-0.0066618,-0.0355413,-0.004304,-0.0441266,-0.0165802,-0.0258894,0. 1351188,0.0114201,0.0316377,-0.0042193,0.0182084,0.0631945,0.0610175,0 .0009021,0.015592,-0.1300678,0.0007937,-0.051343,-0.011852,-0.0676197, -0.0627237,-0.0056903,-0.0091268,0.0190578,0.0557751,0.0162069,0.01161 39,-0.025029,0.0508033,0.0667556,-0.0022805,-0.0024382,-0.0243292,0.07 61621,0.0252815,-0.0109504,0.0571681,-0.005633,0.0634209,0.0226101,-0. 0088074,0.0414295,-0.1322498,-0.0062222,-0.0644022,-0.0187285,-0.12892 78,-0.0599366,-0.0006208,-0.0100497,0.0208142,0.0498994,-0.0456862,0.0 944149,0.0128414,0.1193956,-0.0539188,-0.0499662,0.0313068,-0.062967,0 .0390713,-0.2235838,-0.0465034,0.0336412,0.0175437,-0.2544985,0.043830 1,0.0609148,0.0296914,-0.3850409,-0.2000196,-0.0366443,-0.035295,-0.03 73612,-0.2319826,0.0016194,-0.0213542,0.0505441,0.0893397,-0.4234118,- 0.1205493,-0.0045927,-0.1585621,-0.356225,0.0235521,0.005433,0.1744699 ,-0.1553636,-0.1693101,-0.098754,0.0377696,-0.0653522,-0.4625785,0.019 3332,0.0457288,-0.1184069,-0.2584138,0.171869,0.0650998,-0.0424703,0.0 618065,0.2997291,0.0011047,-0.0342931,-0.0183166,0.2577902\Polar=86.14 75588,-1.5558319,85.5802364,-0.6953813,0.3089516,75.9961854\PG=C01 [X( C5H11O4)]\NImag=0\\0.10022835,0.10203294,0.26425523,-0.04390701,-0.089 41076,0.08378278,-0.09320461,-0.09239003,0.03992074,0.55409133,-0.0956 8557,-0.24356081,0.08307879,0.05199443,0.52804896,0.04185219,0.0831479 7,-0.08076542,0.01242259,-0.01680986,0.58625242,-0.00192938,0.00200010 ,0.01253468,-0.05142470,0.00300465,0.02360663,0.05263387,-0.00156820,0 .00372162,0.02758118,0.00197974,-0.04803529,-0.02011194,-0.00585837,0. 05079218,0.00004509,-0.00155076,-0.00927416,0.02594756,-0.02259619,-0. 31771311,-0.02924635,0.02520744,0.34314052,-0.00997899,-0.00038054,-0. 00481279,-0.26551107,-0.03038704,-0.10068341,0.00454192,0.00052342,0.0 0199898,0.28886360,-0.02391324,-0.00141380,-0.01300105,-0.03355155,-0. 05127295,-0.01540288,-0.00185539,-0.00150363,-0.00021719,0.03132012,0. 05472507,0.01147298,0.00024994,0.00456104,-0.10162227,-0.01541489,-0.0 9677242,-0.02939173,-0.00425737,-0.01037780,0.11012949,0.01777423,0.09 837124,0.00859362,-0.01230690,-0.00424968,-0.12826772,0.05686212,0.021 92010,-0.00314367,0.00335948,0.00064874,-0.01904999,0.02733240,0.00864 201,0.45125974,0.01430145,-0.01965948,-0.00724137,0.06174677,-0.137723 80,-0.03074410,0.00088244,-0.00378895,-0.00123809,-0.00326929,0.000839 36,0.00240628,-0.04659027,0.42490233,-0.00882237,0.01063003,0.00120895 ,0.02204867,-0.02482192,-0.09583353,0.02271188,-0.02935896,-0.00791301 ,-0.00854925,0.01272810,0.00286235,-0.00737518,0.04795041,0.63455037,0 .00077743,-0.00020765,-0.00046441,-0.00153971,0.00317170,0.01916987,-0 .00147268,0.00312754,0.00071037,0.00033909,-0.00075493,0.00019616,-0.0 5194416,0.00222308,0.01434172,0.06040072,-0.00064911,0.00074592,0.0004 0802,0.00345359,-0.00243341,-0.02769159,0.00375636,-0.00397570,-0.0007 3303,-0.00009695,0.00085032,0.00073199,0.00343236,-0.05168765,-0.03748 688,-0.00168917,0.06302894,0.00013013,-0.00056924,0.00016253,-0.000001 49,-0.00132346,-0.00489878,0.00048690,-0.00059681,0.00097843,0.0004172 7,-0.00000757,0.00045686,0.02048927,-0.02486180,-0.30778999,-0.0229902 2,0.02507141,0.33400974,0.00043754,-0.00038455,0.00034790,-0.01879997, 0.00465207,-0.00850782,0.00129007,-0.00112603,-0.00052716,-0.00015372, 0.00107305,0.00033823,-0.14628658,0.02015672,-0.04340546,0.00030122,0. 00094812,0.00047218,0.48044057,0.00014963,-0.00065091,0.00085395,0.025 45159,0.00482824,0.01272515,-0.00065767,0.00117639,-0.00039082,0.00331 375,-0.00560119,-0.00144096,0.01704178,-0.06802054,0.00113404,-0.00101 180,0.00149057,-0.00082521,-0.01477370,0.45796393,-0.00048377,0.000617 87,0.00016716,0.00864644,0.00132936,0.00509917,0.00152259,0.00009284,0 .00084639,0.00228502,-0.00216516,0.00017859,-0.04419635,-0.00225865,-0 .11255251,-0.03299713,-0.00132979,-0.01483889,-0.02651802,0.01803796,0 .63241429,-0.00004245,0.00006262,0.00001242,0.00173774,-0.00067092,-0. 00007541,-0.00032641,0.00046862,0.00063962,0.00011245,-0.00008865,0.00 041349,-0.00057321,0.00041495,-0.03358286,-0.00535813,-0.00057287,-0.0 0193915,-0.05133224,-0.00120372,0.01378837,0.06039290,-0.00005023,-0.0 0000378,0.00001581,-0.00026389,0.00018354,0.00074463,0.00013545,0.0000 7865,-0.00011292,-0.00002282,-0.00000943,-0.00013350,0.00157029,0.0021 5574,0.00091515,-0.00028609,0.00003401,0.00002020,0.00279216,-0.046032 31,-0.00240259,0.00330741,0.05908624,0.00006920,-0.00017300,0.00002110 ,0.00012478,-0.00024903,0.00075836,-0.00046703,0.00047891,0.00013502,0 .00000711,0.00000607,0.00019671,0.00038674,-0.00114312,-0.01563343,-0. 00188779,0.00010813,-0.00009493,0.01612557,0.00688258,-0.30684366,-0.0 2097798,-0.00886400,0.33324949,0.00009620,-0.00009770,-0.00021711,-0.0 0420291,-0.00210585,-0.00207782,-0.00007672,-0.00007612,0.00004598,-0. 00082495,0.00132463,0.00035138,-0.02207038,0.02414657,0.00937600,0.001 65765,0.00038804,0.00098520,-0.11814474,0.04813834,0.02755577,-0.00257 298,0.00412424,0.00093284,0.50786943,0.00000655,-0.00005244,-0.0001074 6,-0.00186675,-0.00022948,-0.00081225,0.00013843,-0.00009548,0.0000065 4,-0.00051419,0.00053918,-0.00005493,0.00604965,0.00328169,0.00123212, -0.00082142,0.00018704,-0.00045057,0.04271910,-0.12652236,-0.02611843, 0.00073678,0.00187799,-0.00087302,0.05687623,0.54629817,0.00020893,-0. 00015257,-0.00001694,-0.00332823,-0.00110194,-0.00144545,-0.00011962,0 .00009539,0.00018336,-0.00086217,0.00081373,0.00042478,-0.00916942,0.0 1311277,0.00512948,-0.00096620,0.00077352,0.00074090,0.02338302,-0.030 23723,-0.10131407,0.01775671,-0.02587406,-0.00870196,-0.01486224,-0.02 366856,0.56227617,0.00000049,0.00003549,0.00002214,-0.00007264,0.00010 455,-0.00037415,0.00010500,-0.00012909,-0.00010655,-0.00003389,0.00003 619,-0.00003245,0.00107803,-0.00048583,0.00200032,-0.00062246,0.000144 93,-0.00065468,-0.00534887,-0.00351932,0.02024097,-0.00140351,0.003043 79,0.00025124,-0.05772273,-0.00682474,0.04718777,0.06515402,0.00003182 ,-0.00003106,0.00001357,0.00000756,-0.00004308,0.00005885,-0.00005190, 0.00004440,0.00006458,0.00000083,-0.00003709,0.00004676,-0.00129230,0. 00052135,-0.00049647,0.00008774,0.00021614,0.00048736,0.00684285,0.002 20717,-0.02812122,0.00260621,-0.00373458,-0.00100644,-0.00777228,-0.05 496742,0.04000789,0.00435846,0.05715372,0.00000800,-0.00004031,-0.0000 2167,0.00008526,0.00002009,0.00037845,-0.00014646,0.00011366,0.0000262 7,0.00006349,-0.00006167,0.00000007,-0.00066965,0.00002940,0.00005189, 0.00065739,0.00004861,0.00050967,0.00320669,0.00036071,-0.01401334,0.0 0120422,-0.00166228,0.00049177,0.04662730,0.03851970,-0.28996005,-0.05 034355,-0.04129600,0.31756446,0.00005490,-0.00006249,0.00003967,0.0001 6692,-0.00001554,0.00010498,0.00002463,0.00002427,-0.00002205,0.000034 14,-0.00005287,-0.00000911,0.00034123,0.00020111,-0.00060195,0.0000347 6,-0.00022006,-0.00012108,0.01048935,0.01467508,-0.00360323,0.00040184 ,-0.00062559,0.00011529,-0.11873950,-0.11821587,0.01212732,-0.00345331 ,-0.00470510,0.00036923,0.13482816,-0.00006965,0.00008364,-0.00006132, -0.00009575,-0.00004707,0.00002327,-0.00008036,-0.00001987,0.00003021, 0.00002023,0.00006517,0.00003870,-0.00027490,-0.00104373,0.00043933,0. 00021120,0.00002647,0.00011973,-0.01462555,-0.02069243,0.00494101,-0.0 0009321,0.00053615,-0.00038800,-0.11544776,-0.24127450,0.01764847,-0.0 0136990,-0.00324490,0.00045492,0.12565484,0.26221461,-0.00001719,0.000 02212,-0.00000866,-0.00004130,-0.00003330,-0.00022432,0.00002345,-0.00 004809,-0.00000624,-0.00002549,0.00004541,0.00000759,-0.00023308,0.000 44301,0.00084417,0.00009611,0.00014948,-0.00013808,-0.00710287,-0.0105 0879,0.00017219,-0.00033745,0.00053839,0.00000459,0.01236560,0.0190703 2,-0.05011179,0.01597562,0.02778090,-0.00188419,-0.01060740,-0.0194693 3,0.05120255,0.00004240,-0.00002703,0.00001099,-0.00053689,-0.00035507 ,-0.00058408,0.00003082,-0.00002620,0.00001226,-0.00015292,0.00019586, 0.00009372,-0.00013668,0.00237564,0.00120612,-0.00011247,-0.00000330,- 0.00013135,-0.02241899,0.00808183,-0.00862292,0.00072282,-0.00122601,- 0.00069051,-0.16773771,0.00585638,-0.05266704,0.00492771,-0.00043395,0 .00236631,-0.01647989,0.00307213,-0.01014106,0.50735375,-0.00005749,0. 00006755,0.00003552,0.00134824,0.00058973,0.00064489,-0.00003563,0.000 00666,-0.00003576,0.00036756,-0.00039076,-0.00011406,0.00190716,-0.005 21922,-0.00167278,0.00004193,-0.00009711,0.00000356,0.02575242,-0.0030 0950,0.01409196,-0.00074639,0.00119212,0.00061049,0.00534781,-0.081270 69,0.00326230,0.00529066,-0.00066262,0.00285989,-0.02443016,0.00495118 ,-0.01543204,0.00492493,0.57825000,-0.00005731,0.00003238,-0.00000428, 0.00111398,0.00028304,0.00073224,-0.00006670,0.00005814,0.00000436,0.0 0030428,-0.00032164,-0.00009893,0.00113603,-0.00324548,-0.00164406,0.0 0007286,-0.00000959,0.00035330,0.01006165,0.00170231,0.00677442,0.0013 4187,-0.00042726,0.00116460,-0.05477448,0.00421338,-0.11358565,-0.0304 0607,0.00243396,-0.01526027,0.00172818,-0.00030403,0.00092847,-0.04349 373,0.00606689,0.54836997,0.00000071,-0.00001046,-0.00000477,0.0000451 4,0.00000164,0.00014113,-0.00002787,0.00003304,0.00001015,0.00002500,- 0.00002449,-0.00001135,-0.00007241,-0.00022371,-0.00017377,0.00007176, 0.00001550,0.00021818,0.00198622,-0.00062191,-0.00143489,-0.00013184,0 .00026607,0.00073080,0.00461409,0.00628016,-0.03047452,-0.00515531,0.0 0079855,-0.00313298,0.00132190,-0.00031360,0.00057012,-0.05665517,-0.0 0944539,0.04804234,0.06125021,0.00000359,-0.00000215,0.00000618,-0.000 01456,-0.00001380,-0.00001498,0.00002268,-0.00000361,-0.00000578,-0.00 001224,0.00000460,-0.00000583,0.00013546,0.00009985,-0.00012974,-0.000 06132,-0.00002504,-0.00007820,-0.00046322,0.00021289,0.00138174,0.0003 6430,-0.00013345,-0.00020980,-0.00020053,-0.00124554,0.00190174,0.0003 8011,0.00079587,0.00009701,0.00021369,0.00015624,-0.00057288,-0.009463 01,-0.05780658,0.04795592,0.00930246,0.05669037,0.00001220,-0.00002063 ,-0.00000934,-0.00008163,-0.00003433,0.00005126,-0.00002545,0.00002140 ,0.00000395,-0.00001579,0.00001549,-0.00000529,-0.00000295,0.00002280, 0.00031799,0.00024483,-0.00002820,0.00012540,0.00112992,-0.00051863,0. 00041345,-0.00055748,0.00074451,0.00042044,0.00268423,0.00277408,-0.01 667765,-0.00343977,-0.00005743,-0.00022740,-0.00000496,-0.00041993,0.0 0040706,0.04626489,0.04760863,-0.29292686,-0.04797208,-0.05276566,0.31 952707,-0.00003937,0.00004749,-0.00003104,0.00000545,-0.00001482,0.000 02262,-0.00003053,-0.00000566,0.00001252,0.00001666,0.00002614,0.00000 425,0.00006120,-0.00030158,-0.00001295,0.00008067,-0.00002996,0.000057 26,-0.00011382,-0.00238356,0.00014477,-0.00000974,0.00017393,0.0000898 3,-0.01656206,-0.02478917,0.00249223,0.00118917,0.00025276,0.00012096, -0.00440619,0.00142770,-0.00338377,-0.12285712,-0.11935953,0.01144313, -0.00367480,-0.00428389,0.00028712,0.13493323,0.00000298,0.00000539,0. 00000099,-0.00006282,-0.00001592,-0.00002817,-0.00000007,-0.00000127,0 .00000023,-0.00002861,0.00002010,0.00000343,-0.00004687,0.00009091,0.0 0011101,0.00000322,-0.00001469,-0.00000154,-0.00012601,-0.00031337,-0. 00051707,-0.00008961,-0.00002658,-0.00004165,0.00201843,0.00418895,-0. 00056973,-0.00051039,0.00024221,-0.00048514,0.00128128,0.00092290,0.00 017319,-0.12137205,-0.23787292,0.01681526,-0.00129880,-0.00378562,0.00 001565,0.13201150,0.25638669,-0.00000235,0.00000873,0.00000606,0.00000 335,0.00000209,0.00000524,0.00000216,0.00000449,-0.00000224,-0.0000021 8,-0.00000070,-0.00000214,0.00010690,-0.00015971,-0.00003882,-0.000008 24,-0.00002376,0.00000527,0.00074224,-0.00004140,0.00035328,0.00002558 ,0.00014456,-0.00003807,-0.00978209,-0.01602367,0.00110471,0.00061166, -0.00056607,0.00041905,-0.00342429,0.00067227,-0.00121138,0.01234095,0 .01808643,-0.05054399,0.01663730,0.02739807,-0.00086846,-0.00941566,-0 .01900112,0.05059325,0.00003044,-0.00001489,-0.00001241,-0.00055336,-0 .00024457,-0.00029376,0.00001692,-0.00000662,0.00001232,-0.00015984,0. 00017795,0.00004745,-0.00035405,0.00185167,0.00067918,-0.00001053,-0.0 0000919,-0.00005653,-0.00498367,-0.00139314,-0.00414650,0.00019642,-0. 00038792,-0.00024683,-0.01535583,0.02189622,0.01204176,0.00115576,0.00 000677,-0.00015749,0.00061201,-0.00043273,0.00084742,-0.12527422,0.109 14378,0.05385028,-0.00365786,0.00382782,0.00181420,0.01050885,-0.01326 426,-0.00768879,0.13716324,-0.00002697,0.00001748,-0.00001343,0.000085 28,0.00005228,0.00005268,-0.00001063,-0.00000393,0.00000039,0.00003561 ,-0.00001388,-0.00001128,-0.00021345,-0.00023106,-0.00017841,0.0000145 4,0.00000608,0.00001113,-0.00050459,0.00036640,0.00048353,-0.00007675, 0.00001101,0.00000982,-0.00076696,-0.00086045,-0.00042228,0.00018004,- 0.00013456,0.00035016,0.00018249,0.00055030,0.00029118,0.11059050,-0.2 0060896,-0.07555233,-0.00474110,0.00554056,0.00256367,0.01542392,-0.01 956668,-0.01068526,-0.12103076,0.21430338,0.00001139,-0.00001184,-0.00 000685,-0.00030772,-0.00010165,-0.00016408,-0.00000015,-0.00000776,0.0 0000134,-0.00007785,0.00008570,0.00002326,-0.00041185,0.00083258,0.000 67960,0.00008997,0.00000860,0.00000280,-0.00279037,-0.00009299,-0.0020 9679,-0.00023354,0.00008281,0.00032419,-0.01017358,0.01479236,0.006461 46,0.00072702,0.00029453,0.00057842,0.00081716,-0.00025006,0.00050158, 0.05521814,-0.07641157,-0.08474569,0.01644584,-0.02469850,-0.01068297, -0.00226681,0.00286767,0.00031542,-0.05697387,0.08283379,0.08870758,-0 .00104722,0.00258742,0.00110028,0.00759451,0.00631065,-0.00591995,0.00 054485,-0.00090964,0.00121634,0.00134253,0.00027014,-0.00037735,-0.062 94719,-0.04167946,-0.01093289,-0.00313305,-0.00517206,0.00170032,-0.01 704880,-0.03224036,0.01516197,0.00277066,0.00008348,-0.00119232,-0.000 80417,0.00194907,0.00059333,-0.00033622,-0.00041995,-0.00002444,-0.002 72899,-0.00105339,0.00039080,0.00010888,-0.00096752,0.00016122,-0.0000 4350,0.00006787,-0.00013987,-0.00018768,-0.00002958,-0.00016696,0.0001 3759,0.00005244,0.00002628,0.10573648,0.00609828,-0.00526592,-0.002758 86,-0.01740228,-0.04905131,0.01399160,-0.00111297,0.00223016,-0.000265 11,-0.00110693,0.00291619,0.00028099,-0.03984953,-0.13140026,-0.031700 76,-0.00082794,-0.00203990,0.00081038,-0.01367710,-0.01881311,0.003003 67,0.00095310,0.00022794,0.00039047,0.00163490,-0.00051298,0.00033046, 0.00000598,-0.00000089,-0.00002639,0.00082183,0.00117581,-0.00009750,0 .00011126,0.00043571,-0.00024579,0.00000331,-0.00003753,0.00002046,0.0 0031915,0.00001195,0.00011889,0.00000049,0.00003775,0.00001318,0.09637 246,0.25036873,0.00042543,-0.00054155,-0.00017084,-0.00332179,0.001099 51,0.00207616,-0.00031801,-0.00012045,-0.00040218,0.00072392,-0.000369 60,0.00041509,-0.00528649,-0.01379977,-0.07109696,0.01941999,0.0352205 6,-0.01216075,0.00192633,-0.00780821,0.00453880,0.00056504,0.00019983, -0.00038645,0.00022922,-0.00084287,0.00035494,0.00001797,0.00022624,0. 00006354,0.00032471,0.00078757,0.00019981,-0.00009727,0.00035306,-0.00 023230,0.00004939,-0.00001832,0.00010067,0.00018105,0.00002130,0.00011 371,0.00001133,-0.00001578,-0.00000539,-0.06797895,-0.00677875,0.51980 840,-0.00009351,0.00029124,-0.00005541,0.00182626,0.00260811,-0.000274 91,-0.00014497,0.00008610,-0.00078106,0.00026454,-0.00041426,0.0002185 3,-0.00826385,0.00066560,0.02653451,-0.00130564,-0.00422252,0.00132803 ,-0.00155180,-0.00094207,-0.00131685,-0.00097466,-0.00045810,0.0022554 3,0.00004707,-0.00018169,0.00049775,-0.00007260,0.00014060,0.00000821, -0.00058517,0.00021223,0.00001163,0.00015154,0.00014269,-0.00012179,0. 00007909,-0.00003586,0.00005934,0.00006332,-0.00002875,0.00004814,-0.0 0004731,0.00002104,0.00003396,-0.02088740,-0.02774759,0.05666365,0.030 85155,-0.00021119,0.00079694,0.00086971,0.00009471,-0.00112880,0.00032 126,-0.00020079,-0.00060856,0.00203888,0.00026751,-0.00023960,0.000321 42,-0.00151211,0.00298029,0.04627439,-0.00429522,-0.00656971,0.0028141 3,-0.00090786,0.00147329,0.00033978,-0.00017953,-0.00058023,0.00062386 ,-0.00028559,-0.00057524,0.00016065,0.00002451,0.00011514,-0.00004447, 0.00009498,0.00026562,-0.00004666,0.00000856,0.00020295,0.00004540,-0. 00003727,-0.00004005,-0.00003733,0.00007401,0.00000184,0.00000854,-0.0 0007739,0.00002007,-0.00001348,-0.02350992,-0.05130107,-0.00573054,0.0 2997053,0.05446743,0.00032263,-0.00128998,0.00033903,-0.00083192,-0.00 413721,0.00305704,-0.00081897,0.00077764,0.00037893,-0.00073679,0.0006 3602,-0.00033421,0.01898714,0.02639974,-0.03955909,0.00242398,0.004699 12,0.00110804,-0.00325159,-0.00198053,0.00130562,0.00100015,-0.0001856 9,0.00068798,0.00021919,0.00077131,0.00004742,-0.00031336,-0.00025998, 0.00021558,0.00034333,-0.00086588,-0.00021534,-0.00000690,-0.00041007, 0.00020683,0.00002972,0.00003075,-0.00003495,-0.00016511,-0.00001494,- 0.00010305,0.00003517,0.00001006,0.00000750,0.06962613,0.02379176,-0.4 4289295,-0.08609036,-0.04814714,0.47519381,-0.00160149,-0.00009707,-0. 00024121,0.00205678,0.00083708,0.00117121,-0.00069112,-0.00014166,0.00 018208,0.00051186,-0.00016446,-0.00007303,-0.01819152,-0.03539847,0.01 451252,0.00160480,0.00053305,-0.00043410,-0.11190024,-0.05075548,0.049 90819,-0.00448602,-0.01142736,0.00495279,0.00967996,0.01054061,-0.0028 2142,0.00051347,0.00007703,0.00001407,-0.00179635,0.00274816,0.0014908 7,-0.00188420,0.00067417,-0.00033050,0.00002863,0.00010592,-0.00016784 ,0.00092283,0.00188210,-0.00037420,0.00069907,0.00092592,-0.00017148,- 0.00924537,-0.00463044,-0.00349745,0.00073197,0.00072020,-0.00102856,0 .18372952,-0.00000939,0.00061128,-0.00017234,0.00101607,0.00003419,-0. 00014500,0.00007893,-0.00005455,0.00016241,0.00002738,0.00036622,-0.00 014272,-0.01635556,-0.01621077,0.00403246,0.00097842,0.00029055,-0.000 79926,-0.07893129,-0.13846618,0.05313039,-0.00729194,-0.01856073,0.005 59916,-0.00671107,-0.04137393,0.00248220,-0.00066820,0.00122609,0.0006 2901,0.00245490,-0.00222489,-0.00135157,-0.00088203,0.00107414,0.00058 282,-0.00009403,-0.00022993,-0.00011362,0.00068216,-0.00075132,0.00019 601,-0.00042949,0.00019924,-0.00039770,-0.00178165,0.00036225,-0.00199 412,-0.00007326,0.00071051,0.00010776,0.07905518,0.37776871,0.00011833 ,-0.00077561,0.00027942,-0.00006370,0.00087678,0.00009226,-0.00017111, -0.00012069,-0.00010685,-0.00001246,-0.00040287,-0.00002406,-0.0010980 7,-0.00521954,0.00626095,0.00139000,-0.00010224,0.00122707,0.03599469, 0.01293135,-0.10168427,0.02167136,0.03448608,-0.00970561,-0.00679720,- 0.01409019,0.00377939,-0.00101965,-0.00048659,0.00053934,0.00178018,-0 .00336553,-0.00072615,-0.00082008,0.00054631,0.00045581,0.00023127,-0. 00025373,0.00001250,0.00019645,0.00058344,0.00001038,0.00011647,0.0002 0566,0.00003636,-0.00292401,-0.00093788,-0.00022191,0.00128092,0.00020 693,0.00039356,-0.09675679,0.08633556,0.26026869,-0.00225737,-0.000720 03,-0.00040663,-0.00304617,-0.00042427,-0.00112598,0.00000973,0.000124 86,-0.00063570,-0.00013943,-0.00062133,-0.00039716,0.00020642,-0.00168 604,0.00013153,0.00021121,-0.00000497,0.00006094,0.00550458,-0.0052091 7,-0.01787258,0.00098275,-0.00002923,0.00008448,0.00020236,-0.00031814 ,-0.00107198,0.00012300,-0.00049969,-0.00020939,0.00014112,0.00025916, 0.00013905,0.00038054,-0.00012515,0.00011692,0.00001002,0.00013603,-0. 00009627,0.00032210,-0.00015592,0.00022626,0.00004760,-0.00003080,0.00 003447,-0.00008422,0.00000567,-0.00012094,-0.00019316,-0.00005608,0.00 027961,-0.06663198,0.01557057,0.02887977,0.47580571,-0.00011014,0.0002 4535,0.00010294,-0.00170864,-0.00014115,-0.00020459,-0.00004839,0.0000 2371,-0.00032726,-0.00015716,0.00004966,-0.00023509,0.00068316,0.00081 800,-0.00010579,-0.00013193,-0.00009446,0.00005950,0.02167646,-0.04045 435,-0.02837525,0.00226705,0.00413115,-0.00260193,-0.01005651,-0.00695 238,0.00132562,-0.00004165,0.00022735,-0.00002041,0.00250347,-0.002350 69,-0.00101171,-0.00112996,0.00015836,-0.00014702,0.00011100,0.0000054 3,0.00011239,0.00032772,0.00044074,0.00005998,0.00028204,0.00011048,0. 00003897,0.00032268,0.00066813,0.00016714,-0.00009633,-0.00003065,0.00 002025,0.02980327,-0.14733475,-0.08603395,-0.01188877,0.21430927,-0.00 132762,-0.00024242,-0.00014776,-0.00085954,-0.00013814,-0.00078972,-0. 00010132,0.00020824,-0.00000777,-0.00023626,-0.00022901,0.00003347,0.0 0039909,-0.00081571,0.00055914,0.00050003,0.00015178,0.00025814,-0.001 34247,-0.00098286,0.00169886,-0.00093549,0.00139956,0.00393699,-0.0028 8864,0.00128534,0.00146355,-0.00030963,0.00094367,0.00060036,0.0006766 3,-0.00021462,0.00018422,-0.00026309,0.00008031,-0.00005390,0.00004517 ,-0.00018274,0.00015273,0.00009712,0.00023688,-0.00023946,0.00013812,0 .00003657,0.00012035,-0.00049308,-0.00007829,0.00004925,-0.00022992,-0 .00002338,0.00009104,0.05087823,-0.13250063,-0.13888623,0.18841141,0.1 5241727,0.26285962,-0.00006771,-0.00035797,0.00041365,-0.00036437,0.00 035666,-0.00049405,0.00007024,0.00012050,-0.00016312,-0.00004700,-0.00 031531,0.00000676,-0.00023883,0.00066864,-0.00008576,0.00001950,-0.000 00181,-0.00001709,-0.00236611,-0.00214011,0.00193813,-0.00010638,-0.00 071959,-0.00066363,0.00064789,0.00048279,0.00005402,-0.00002514,-0.000 03598,-0.00004718,-0.00026157,0.00025116,-0.00002105,0.00052782,0.0002 2592,-0.00012217,-0.00001400,-0.00002531,0.00000735,-0.00022215,-0.000 18578,0.00012023,-0.00017121,-0.00010974,0.00000300,0.00025830,0.00002 835,0.00008286,0.00010474,0.00001792,-0.00002349,0.01594941,0.01336431 ,0.01800362,-0.41159480,-0.03260737,-0.23215873,0.39790137,-0.00027607 ,0.00008997,-0.00020009,0.00017828,-0.00004008,0.00025508,-0.00010686, 0.00001706,-0.00003778,0.00009937,0.00010646,-0.00004310,0.00006801,-0 .00070405,0.00050467,0.00022811,0.00006162,0.00011627,-0.00109304,-0.0 0114261,-0.00616194,-0.00016746,-0.00043343,0.00084052,-0.00047880,-0. 00044014,0.00011164,-0.00005558,0.00010678,0.00015353,0.00021975,-0.00 004999,0.00005787,-0.00029849,0.00000998,0.00006365,-0.00000099,-0.000 18250,0.00009667,0.00040169,0.00003668,-0.00019840,0.00010422,0.000204 48,0.00013536,-0.00025270,-0.00001166,-0.00005526,0.00006230,0.0000398 2,0.00004702,-0.02528777,-0.01743612,-0.02438330,0.00567330,-0.0238291 9,-0.02135183,0.02098272,0.04359692,-0.00005888,0.00006962,-0.00010215 ,0.00014622,0.00007224,0.00010423,-0.00001540,-0.00001726,0.00010478,0 .00008487,0.00007458,0.00008379,-0.00002333,-0.00046963,-0.00040348,0. 00000070,0.00003386,-0.00001673,-0.00028265,0.00019958,-0.00061869,0.0 0022052,0.00037076,0.00001285,0.00020047,0.00037681,-0.00015260,-0.000 03486,-0.00006810,-0.00007196,-0.00003261,0.00018322,0.00007391,0.0000 0465,-0.00017395,0.00010595,0.00005294,0.00016477,-0.00009962,0.000126 03,-0.00016967,0.00012125,-0.00001751,0.00003013,-0.00005809,0.0001731 6,0.00013745,-0.00015066,-0.00006979,0.00001805,0.00010721,-0.01721339 ,-0.01564084,-0.02200065,-0.19642781,-0.03524107,-0.13188288,0.2131666 6,0.05004943,0.15484352\\0.00000425,-0.00000409,0.00000119,-0.00000356 ,-0.00000416,0.00000055,0.00000224,0.00000012,-0.00000456,-0.00000024, 0.00000318,0.00000008,0.00000282,0.00003383,-0.00000488,-0.00000591,-0 .00000149,0.00000541,0.00000354,0.00000902,-0.00000757,-0.00000143,0.0 0000336,-0.00000215,0.00000864,-0.00000114,-0.00000606,-0.00000027,-0. 00000030,0.00000466,0.00000099,0.00000341,0.00000128,-0.00000065,-0.00 000308,0.00000120,-0.00000037,-0.00000151,-0.00000405,-0.00000328,-0.0 0000471,-0.00000024,0.00000063,-0.00000119,0.00000094,0.00000225,-0.00 001406,-0.00002850,-0.00000770,0.00000231,0.00003118,0.00000073,-0.000 01815,0.00001444,0.00000152,0.00000261,-0.00000056,-0.00000421,-0.0000 0395,-0.00000236\\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 2 days 17 hours 18 minutes 16.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 03:44:31 2017.