Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224569/Gau-119749.inp" -scrdir="/scratch/7224569/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 119754. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r013.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.48733 1.37806 1.68579 6 -1.31881 0.71796 1.41367 1 -1.40639 -0.06783 2.17464 1 -2.23113 1.32171 1.42456 6 -1.10994 0.11575 0.02698 1 -0.96263 0.90997 -0.71447 6 0.04095 -0.89838 -0.06406 1 0.06061 -1.31699 -1.07747 1 -0.16112 -1.73128 0.62234 6 1.42081 -0.34237 0.27605 1 1.43565 0.15324 1.25091 6 2.53521 -1.37669 0.18479 1 2.54792 -1.85272 -0.80206 1 2.38552 -2.15358 0.94329 1 3.50526 -0.90294 0.36234 8 -2.24811 -0.66246 -0.39039 8 -3.33113 0.27211 -0.68099 1 -4.0364 -0.10468 -0.12499 8 1.67991 0.72894 -0.71041 8 2.64193 1.54508 -0.3144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 estimate D2E/DX2 ! ! R2 R(2,3) 1.0974 estimate D2E/DX2 ! ! R3 R(2,4) 1.0941 estimate D2E/DX2 ! ! R4 R(2,5) 1.5262 estimate D2E/DX2 ! ! R5 R(5,6) 1.0965 estimate D2E/DX2 ! ! R6 R(5,7) 1.5367 estimate D2E/DX2 ! ! R7 R(5,16) 1.4406 estimate D2E/DX2 ! ! R8 R(7,8) 1.0966 estimate D2E/DX2 ! ! R9 R(7,9) 1.098 estimate D2E/DX2 ! ! R10 R(7,10) 1.5261 estimate D2E/DX2 ! ! R11 R(10,11) 1.0937 estimate D2E/DX2 ! ! R12 R(10,12) 1.5232 estimate D2E/DX2 ! ! R13 R(10,19) 1.4792 estimate D2E/DX2 ! ! R14 R(12,13) 1.0957 estimate D2E/DX2 ! ! R15 R(12,14) 1.096 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.4597 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3223 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6421 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.3259 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0657 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7657 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0046 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.933 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3034 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.629 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.6096 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.7159 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.5493 estimate D2E/DX2 ! ! A12 A(7,5,16) 102.595 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6689 estimate D2E/DX2 ! ! A14 A(5,7,9) 109.0108 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.0589 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9429 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.197 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.6648 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.0874 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.6267 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.881 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.5598 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.2997 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.8868 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9446 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8737 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.178 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4761 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.9049 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4036 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.3377 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.1326 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.0085 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -55.5556 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 68.8689 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.0516 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -176.5412 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -52.1167 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.9628 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 63.0746 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -172.5009 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.4214 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 176.225 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 60.0088 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -61.0151 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -59.0401 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -175.2563 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 63.7198 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 55.0563 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -61.1599 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 177.8162 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 71.4023 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -49.7097 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -165.381 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 53.3582 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 179.5998 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -60.942 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 175.835 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -57.9234 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 61.5349 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -68.3969 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 57.8446 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 177.3029 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 54.9177 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -65.0278 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 175.5992 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -178.039 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 62.0154 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -57.3576 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.8139 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 177.2405 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 57.8676 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 161.7617 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 42.8713 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -75.7096 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -126.8327 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.487329 1.378057 1.685792 2 6 0 -1.318806 0.717964 1.413668 3 1 0 -1.406389 -0.067832 2.174640 4 1 0 -2.231134 1.321714 1.424563 5 6 0 -1.109943 0.115753 0.026979 6 1 0 -0.962634 0.909965 -0.714474 7 6 0 0.040946 -0.898381 -0.064055 8 1 0 0.060611 -1.316994 -1.077467 9 1 0 -0.161116 -1.731276 0.622338 10 6 0 1.420807 -0.342365 0.276050 11 1 0 1.435650 0.153236 1.250912 12 6 0 2.535207 -1.376688 0.184786 13 1 0 2.547919 -1.852724 -0.802055 14 1 0 2.385524 -2.153576 0.943285 15 1 0 3.505261 -0.902941 0.362341 16 8 0 -2.248113 -0.662457 -0.390388 17 8 0 -3.331131 0.272114 -0.680987 18 1 0 -4.036402 -0.104681 -0.124987 19 8 0 1.679908 0.728936 -0.710410 20 8 0 2.641932 1.545077 -0.314398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095960 0.000000 3 H 1.781639 1.097372 0.000000 4 H 1.764163 1.094064 1.781476 0.000000 5 C 2.175482 1.526168 2.175783 2.159781 0.000000 6 H 2.491245 2.166267 3.082205 2.520736 1.096460 7 C 2.919454 2.577821 2.792194 3.508155 1.536652 8 H 3.898607 3.499943 3.780039 4.298259 2.154707 9 H 3.302318 2.822273 2.593722 3.774823 2.160148 10 C 2.930564 3.150230 3.416584 4.174316 2.583913 11 H 2.321025 2.816458 2.996553 3.852376 2.824794 12 C 4.356302 4.555341 4.605302 5.615730 3.942005 13 H 5.083312 5.144845 5.261474 6.154204 4.235818 14 H 4.612703 4.710527 4.499463 5.798517 4.267055 15 H 4.784898 5.196561 5.301522 6.243687 4.738176 16 O 3.402144 2.454341 2.764317 2.689102 1.440568 17 O 3.861601 2.938676 3.460462 2.597113 2.336523 18 H 4.251276 3.229479 3.493796 2.773932 2.938681 19 O 3.295460 3.674794 4.299254 4.495080 2.950086 20 O 3.717651 4.399747 5.018534 5.178866 4.029401 6 7 8 9 10 6 H 0.000000 7 C 2.168025 0.000000 8 H 2.477527 1.096644 0.000000 9 H 3.066863 1.098034 1.763556 0.000000 10 C 2.868843 1.526054 2.152218 2.133417 0.000000 11 H 3.191731 2.186375 3.077931 2.548755 1.093708 12 C 4.274616 2.551869 2.778574 2.754513 1.523168 13 H 4.468121 2.782145 2.559211 3.063089 2.171146 14 H 4.831523 2.843817 3.191947 2.601292 2.157862 15 H 4.940470 3.490460 3.756341 3.767766 2.160241 16 O 2.056696 2.324208 2.496138 2.554123 3.742669 17 O 2.453111 3.622370 3.766480 3.970041 4.886146 18 H 3.290145 4.154328 4.377492 4.268741 5.477084 19 O 2.648739 2.398360 2.634897 3.349363 1.479163 20 O 3.681891 3.577469 3.928988 4.412374 2.324266 11 12 13 14 15 11 H 0.000000 12 C 2.164790 0.000000 13 H 3.078261 1.095731 0.000000 14 H 2.513618 1.096030 1.778509 0.000000 15 H 2.487641 1.094060 1.781687 1.776343 0.000000 16 O 4.114527 4.870431 4.958642 5.047050 5.807387 17 O 5.144761 6.154838 6.252425 6.418908 7.014666 18 H 5.648272 6.700747 6.845974 6.824977 7.599433 19 O 2.058610 2.442655 2.725217 3.397275 2.673150 20 O 2.417133 2.966022 3.433904 3.915041 2.682556 16 17 18 19 20 16 O 0.000000 17 O 1.459726 0.000000 18 H 1.891964 0.973919 0.000000 19 O 4.179442 5.031905 5.806362 0.000000 20 O 5.365773 6.118194 6.881695 1.322271 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.487329 -1.378057 1.685792 2 6 0 1.318806 -0.717964 1.413668 3 1 0 1.406389 0.067832 2.174640 4 1 0 2.231134 -1.321714 1.424563 5 6 0 1.109943 -0.115753 0.026979 6 1 0 0.962634 -0.909965 -0.714474 7 6 0 -0.040946 0.898381 -0.064055 8 1 0 -0.060611 1.316994 -1.077467 9 1 0 0.161116 1.731276 0.622338 10 6 0 -1.420807 0.342365 0.276050 11 1 0 -1.435650 -0.153236 1.250912 12 6 0 -2.535207 1.376688 0.184786 13 1 0 -2.547919 1.852724 -0.802055 14 1 0 -2.385524 2.153576 0.943285 15 1 0 -3.505261 0.902941 0.362341 16 8 0 2.248113 0.662457 -0.390388 17 8 0 3.331131 -0.272114 -0.680987 18 1 0 4.036402 0.104681 -0.124987 19 8 0 -1.679908 -0.728936 -0.710410 20 8 0 -2.641932 -1.545077 -0.314398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9332741 0.7616410 0.7049703 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 485.3630122110 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 = 485.3513173063 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-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) = -497.863082243 A.U. after 19 cycles NFock= 19 Conv=0.68D-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 -- -19.37305 -19.32667 -19.31747 -19.31500 -10.36797 Alpha occ. eigenvalues -- -10.35352 -10.30892 -10.29731 -10.28677 -1.29375 Alpha occ. eigenvalues -- -1.22291 -1.02699 -0.99328 -0.88709 -0.85407 Alpha occ. eigenvalues -- -0.80459 -0.72162 -0.68442 -0.63357 -0.62382 Alpha occ. eigenvalues -- -0.59641 -0.57440 -0.56742 -0.55152 -0.54333 Alpha occ. eigenvalues -- -0.51415 -0.49517 -0.48935 -0.48331 -0.47046 Alpha occ. eigenvalues -- -0.45792 -0.44279 -0.42998 -0.40891 -0.37233 Alpha occ. eigenvalues -- -0.37016 -0.35305 Alpha virt. eigenvalues -- 0.02737 0.03200 0.03867 0.04365 0.05086 Alpha virt. eigenvalues -- 0.05660 0.05726 0.06474 0.06781 0.07570 Alpha virt. eigenvalues -- 0.08061 0.08915 0.10632 0.10782 0.11287 Alpha virt. eigenvalues -- 0.11569 0.11721 0.12419 0.12869 0.13161 Alpha virt. eigenvalues -- 0.13355 0.13579 0.14282 0.14804 0.14915 Alpha virt. eigenvalues -- 0.15453 0.15606 0.15948 0.16357 0.17030 Alpha virt. eigenvalues -- 0.18520 0.18959 0.19181 0.19587 0.20365 Alpha virt. eigenvalues -- 0.20841 0.21392 0.21955 0.22074 0.22397 Alpha virt. eigenvalues -- 0.22901 0.23442 0.24157 0.25239 0.25746 Alpha virt. eigenvalues -- 0.25900 0.26188 0.26607 0.26832 0.27978 Alpha virt. eigenvalues -- 0.28626 0.29106 0.29629 0.29959 0.30328 Alpha virt. eigenvalues -- 0.30661 0.31195 0.31594 0.32544 0.33026 Alpha virt. eigenvalues -- 0.33129 0.33715 0.34252 0.34845 0.35001 Alpha virt. eigenvalues -- 0.35689 0.36125 0.36761 0.36936 0.37264 Alpha virt. eigenvalues -- 0.37767 0.38343 0.38660 0.39387 0.39621 Alpha virt. eigenvalues -- 0.40308 0.40969 0.41265 0.41291 0.41850 Alpha virt. eigenvalues -- 0.42303 0.43672 0.43952 0.43981 0.44602 Alpha virt. eigenvalues -- 0.44674 0.44973 0.45588 0.45811 0.46562 Alpha virt. eigenvalues -- 0.46989 0.47505 0.47960 0.48540 0.49463 Alpha virt. eigenvalues -- 0.49507 0.50574 0.50799 0.51843 0.52378 Alpha virt. eigenvalues -- 0.53346 0.54052 0.54440 0.54601 0.55289 Alpha virt. eigenvalues -- 0.56099 0.56241 0.57532 0.58232 0.58601 Alpha virt. eigenvalues -- 0.59543 0.59726 0.59920 0.61005 0.61949 Alpha virt. eigenvalues -- 0.62177 0.63066 0.63486 0.64536 0.65090 Alpha virt. eigenvalues -- 0.65995 0.66639 0.68070 0.68427 0.68518 Alpha virt. eigenvalues -- 0.70116 0.70330 0.71256 0.71974 0.72830 Alpha virt. eigenvalues -- 0.73462 0.73980 0.74785 0.75174 0.75400 Alpha virt. eigenvalues -- 0.76349 0.77552 0.77614 0.78237 0.78864 Alpha virt. eigenvalues -- 0.79525 0.80897 0.81777 0.82240 0.82521 Alpha virt. eigenvalues -- 0.83282 0.83796 0.84085 0.84527 0.85465 Alpha virt. eigenvalues -- 0.85858 0.86327 0.87703 0.87803 0.88142 Alpha virt. eigenvalues -- 0.88643 0.89426 0.90170 0.90295 0.91213 Alpha virt. eigenvalues -- 0.91924 0.92185 0.92527 0.94599 0.94948 Alpha virt. eigenvalues -- 0.95114 0.95649 0.96582 0.97022 0.97876 Alpha virt. eigenvalues -- 0.98664 0.98839 0.99273 1.00037 1.00806 Alpha virt. eigenvalues -- 1.01414 1.01771 1.02307 1.02555 1.03281 Alpha virt. eigenvalues -- 1.04096 1.04718 1.06045 1.06236 1.06867 Alpha virt. eigenvalues -- 1.07259 1.07590 1.08999 1.09146 1.09767 Alpha virt. eigenvalues -- 1.10601 1.11407 1.12380 1.12863 1.13558 Alpha virt. eigenvalues -- 1.14763 1.15373 1.15814 1.16507 1.16672 Alpha virt. eigenvalues -- 1.17177 1.17865 1.18588 1.19170 1.21255 Alpha virt. eigenvalues -- 1.21566 1.21909 1.22533 1.23481 1.24425 Alpha virt. eigenvalues -- 1.26185 1.26382 1.26897 1.28119 1.28991 Alpha virt. eigenvalues -- 1.30123 1.30431 1.31461 1.33090 1.33403 Alpha virt. eigenvalues -- 1.34223 1.34793 1.35695 1.36925 1.37405 Alpha virt. eigenvalues -- 1.39126 1.40028 1.40349 1.40916 1.41975 Alpha virt. eigenvalues -- 1.42400 1.42996 1.43566 1.44812 1.45358 Alpha virt. eigenvalues -- 1.45965 1.46519 1.47218 1.47667 1.48941 Alpha virt. eigenvalues -- 1.50318 1.50973 1.51802 1.52778 1.53344 Alpha virt. eigenvalues -- 1.54382 1.54743 1.55151 1.55716 1.56665 Alpha virt. eigenvalues -- 1.57858 1.58241 1.58887 1.59664 1.60288 Alpha virt. eigenvalues -- 1.60486 1.61597 1.62384 1.63054 1.63786 Alpha virt. eigenvalues -- 1.63942 1.65109 1.66199 1.66737 1.67617 Alpha virt. eigenvalues -- 1.68021 1.68897 1.69564 1.70639 1.71757 Alpha virt. eigenvalues -- 1.72666 1.73340 1.73918 1.74632 1.75650 Alpha virt. eigenvalues -- 1.76592 1.76872 1.78529 1.79163 1.80239 Alpha virt. eigenvalues -- 1.80685 1.81538 1.82490 1.83364 1.84423 Alpha virt. eigenvalues -- 1.85041 1.85585 1.86422 1.87154 1.87916 Alpha virt. eigenvalues -- 1.89558 1.90165 1.92956 1.92993 1.93599 Alpha virt. eigenvalues -- 1.94287 1.95225 1.96382 1.96838 1.99190 Alpha virt. eigenvalues -- 2.00363 2.01172 2.02027 2.03456 2.04782 Alpha virt. eigenvalues -- 2.06754 2.06976 2.07554 2.08504 2.08920 Alpha virt. eigenvalues -- 2.10645 2.11172 2.12062 2.13378 2.14122 Alpha virt. eigenvalues -- 2.14445 2.15533 2.16081 2.17098 2.18419 Alpha virt. eigenvalues -- 2.18966 2.19786 2.19906 2.21533 2.22847 Alpha virt. eigenvalues -- 2.24738 2.25172 2.25450 2.26151 2.29750 Alpha virt. eigenvalues -- 2.31009 2.32070 2.33187 2.34525 2.35765 Alpha virt. eigenvalues -- 2.36093 2.36933 2.37733 2.39195 2.40144 Alpha virt. eigenvalues -- 2.41765 2.42471 2.42700 2.44954 2.46196 Alpha virt. eigenvalues -- 2.47146 2.47857 2.49814 2.50648 2.52875 Alpha virt. eigenvalues -- 2.53373 2.55738 2.56093 2.58289 2.62386 Alpha virt. eigenvalues -- 2.65586 2.66589 2.67408 2.67931 2.69898 Alpha virt. eigenvalues -- 2.70456 2.72021 2.73130 2.75523 2.76771 Alpha virt. eigenvalues -- 2.79571 2.81844 2.81959 2.86064 2.86806 Alpha virt. eigenvalues -- 2.87793 2.90015 2.93495 2.94664 2.95695 Alpha virt. eigenvalues -- 2.97588 3.00106 3.00982 3.04061 3.07360 Alpha virt. eigenvalues -- 3.10367 3.11829 3.12955 3.17541 3.18681 Alpha virt. eigenvalues -- 3.20043 3.20884 3.23840 3.25174 3.26832 Alpha virt. eigenvalues -- 3.27610 3.29720 3.30985 3.32489 3.32781 Alpha virt. eigenvalues -- 3.35098 3.36864 3.38930 3.39628 3.40886 Alpha virt. eigenvalues -- 3.42854 3.43754 3.44471 3.46924 3.47781 Alpha virt. eigenvalues -- 3.48002 3.50103 3.51301 3.52288 3.53465 Alpha virt. eigenvalues -- 3.54905 3.55481 3.56878 3.58354 3.59847 Alpha virt. eigenvalues -- 3.60579 3.61250 3.63460 3.64950 3.65993 Alpha virt. eigenvalues -- 3.67994 3.68814 3.69586 3.71283 3.72208 Alpha virt. eigenvalues -- 3.73483 3.75084 3.76602 3.77070 3.77601 Alpha virt. eigenvalues -- 3.79025 3.81271 3.82486 3.83613 3.84953 Alpha virt. eigenvalues -- 3.86302 3.88733 3.90166 3.90620 3.91963 Alpha virt. eigenvalues -- 3.93491 3.94379 3.95157 3.96404 3.98794 Alpha virt. eigenvalues -- 3.99937 4.00429 4.01896 4.03341 4.04659 Alpha virt. eigenvalues -- 4.04962 4.05749 4.08013 4.09133 4.10777 Alpha virt. eigenvalues -- 4.12328 4.13007 4.13925 4.16171 4.16709 Alpha virt. eigenvalues -- 4.18369 4.19608 4.21837 4.21957 4.24892 Alpha virt. eigenvalues -- 4.25641 4.27893 4.29155 4.31528 4.32584 Alpha virt. eigenvalues -- 4.33578 4.35131 4.36551 4.39481 4.40675 Alpha virt. eigenvalues -- 4.41449 4.42927 4.44146 4.46778 4.47662 Alpha virt. eigenvalues -- 4.49771 4.51171 4.51903 4.53478 4.53867 Alpha virt. eigenvalues -- 4.54995 4.57222 4.59323 4.60587 4.63023 Alpha virt. eigenvalues -- 4.63747 4.64163 4.65255 4.66374 4.67357 Alpha virt. eigenvalues -- 4.69688 4.71437 4.71904 4.74250 4.76862 Alpha virt. eigenvalues -- 4.78892 4.81321 4.83822 4.86283 4.87050 Alpha virt. eigenvalues -- 4.87289 4.89449 4.92277 4.92890 4.94157 Alpha virt. eigenvalues -- 4.96435 4.97180 4.98880 5.00933 5.03018 Alpha virt. eigenvalues -- 5.03607 5.04222 5.05944 5.09522 5.10070 Alpha virt. eigenvalues -- 5.11749 5.12699 5.16069 5.17528 5.18657 Alpha virt. eigenvalues -- 5.19833 5.20539 5.21350 5.23526 5.23988 Alpha virt. eigenvalues -- 5.26059 5.26636 5.29215 5.30188 5.33360 Alpha virt. eigenvalues -- 5.34881 5.35609 5.39632 5.40921 5.42920 Alpha virt. eigenvalues -- 5.47857 5.50650 5.51773 5.53815 5.54569 Alpha virt. eigenvalues -- 5.57629 5.59941 5.62962 5.64638 5.67824 Alpha virt. eigenvalues -- 5.72421 5.76342 5.79370 5.83111 5.84917 Alpha virt. eigenvalues -- 5.86603 5.88215 5.90465 5.92604 5.94031 Alpha virt. eigenvalues -- 5.96172 5.98001 6.01772 6.07619 6.08234 Alpha virt. eigenvalues -- 6.14446 6.19518 6.21706 6.22665 6.25282 Alpha virt. eigenvalues -- 6.28348 6.31814 6.34768 6.39412 6.41292 Alpha virt. eigenvalues -- 6.42735 6.44850 6.47462 6.49655 6.53004 Alpha virt. eigenvalues -- 6.55933 6.57208 6.59568 6.62287 6.63501 Alpha virt. eigenvalues -- 6.65004 6.65607 6.69176 6.70250 6.73704 Alpha virt. eigenvalues -- 6.77244 6.78416 6.81224 6.82936 6.87705 Alpha virt. eigenvalues -- 6.89550 6.91965 6.95084 6.95440 6.96143 Alpha virt. eigenvalues -- 7.01994 7.06151 7.07745 7.12393 7.14316 Alpha virt. eigenvalues -- 7.17624 7.20173 7.20805 7.26517 7.31547 Alpha virt. eigenvalues -- 7.36623 7.44308 7.48046 7.51807 7.68441 Alpha virt. eigenvalues -- 7.78440 7.88095 7.92098 8.10368 8.29637 Alpha virt. eigenvalues -- 8.31034 13.21855 14.55006 14.80943 15.31420 Alpha virt. eigenvalues -- 17.10518 17.27838 17.38447 17.86258 18.82523 Beta occ. eigenvalues -- -19.36430 -19.31746 -19.31500 -19.30966 -10.36830 Beta occ. eigenvalues -- -10.35351 -10.30890 -10.29707 -10.28676 -1.26508 Beta occ. eigenvalues -- -1.22290 -1.02650 -0.96802 -0.87403 -0.84908 Beta occ. eigenvalues -- -0.80400 -0.71740 -0.68192 -0.63253 -0.60905 Beta occ. eigenvalues -- -0.57939 -0.57029 -0.54980 -0.54517 -0.52768 Beta occ. eigenvalues -- -0.51023 -0.49145 -0.48613 -0.47054 -0.45824 Beta occ. eigenvalues -- -0.45585 -0.43923 -0.42365 -0.40869 -0.35436 Beta occ. eigenvalues -- -0.35169 Beta virt. eigenvalues -- -0.03691 0.02760 0.03224 0.03895 0.04404 Beta virt. eigenvalues -- 0.05121 0.05685 0.05746 0.06487 0.06830 Beta virt. eigenvalues -- 0.07617 0.08085 0.08944 0.10677 0.10864 Beta virt. eigenvalues -- 0.11327 0.11613 0.11782 0.12469 0.12935 Beta virt. eigenvalues -- 0.13187 0.13490 0.13774 0.14311 0.14810 Beta virt. eigenvalues -- 0.14977 0.15468 0.15697 0.15982 0.16366 Beta virt. eigenvalues -- 0.17063 0.18595 0.19129 0.19339 0.19732 Beta virt. eigenvalues -- 0.20422 0.21082 0.21587 0.21992 0.22324 Beta virt. eigenvalues -- 0.22561 0.23328 0.23479 0.24208 0.25329 Beta virt. eigenvalues -- 0.25811 0.25950 0.26264 0.26763 0.26979 Beta virt. eigenvalues -- 0.28023 0.28705 0.29141 0.29681 0.30104 Beta virt. eigenvalues -- 0.30413 0.30691 0.31233 0.31673 0.32553 Beta virt. eigenvalues -- 0.33090 0.33162 0.33719 0.34280 0.34859 Beta virt. eigenvalues -- 0.35021 0.35724 0.36179 0.36775 0.36995 Beta virt. eigenvalues -- 0.37285 0.37810 0.38413 0.38699 0.39405 Beta virt. eigenvalues -- 0.39647 0.40347 0.40987 0.41321 0.41409 Beta virt. eigenvalues -- 0.41871 0.42331 0.43700 0.43959 0.44027 Beta virt. eigenvalues -- 0.44652 0.44683 0.45005 0.45604 0.45883 Beta virt. eigenvalues -- 0.46587 0.47065 0.47524 0.47991 0.48550 Beta virt. eigenvalues -- 0.49513 0.49525 0.50604 0.50817 0.51886 Beta virt. eigenvalues -- 0.52403 0.53369 0.54075 0.54461 0.54617 Beta virt. eigenvalues -- 0.55336 0.56121 0.56264 0.57615 0.58284 Beta virt. eigenvalues -- 0.58632 0.59603 0.59781 0.59936 0.61043 Beta virt. eigenvalues -- 0.61983 0.62199 0.63145 0.63526 0.64584 Beta virt. eigenvalues -- 0.65113 0.66086 0.66660 0.68134 0.68457 Beta virt. eigenvalues -- 0.68640 0.70195 0.70351 0.71317 0.72033 Beta virt. eigenvalues -- 0.72950 0.73489 0.73992 0.74860 0.75229 Beta virt. eigenvalues -- 0.75531 0.76453 0.77590 0.77776 0.78297 Beta virt. eigenvalues -- 0.79217 0.79769 0.80985 0.81818 0.82409 Beta virt. eigenvalues -- 0.82552 0.83387 0.83953 0.84113 0.84646 Beta virt. eigenvalues -- 0.85610 0.85914 0.86391 0.87798 0.87916 Beta virt. eigenvalues -- 0.88234 0.88695 0.89516 0.90265 0.90322 Beta virt. eigenvalues -- 0.91355 0.91978 0.92263 0.92619 0.94657 Beta virt. eigenvalues -- 0.95039 0.95170 0.95738 0.96604 0.97212 Beta virt. eigenvalues -- 0.97958 0.98714 0.98909 0.99311 1.00077 Beta virt. eigenvalues -- 1.00874 1.01492 1.01802 1.02337 1.02684 Beta virt. eigenvalues -- 1.03356 1.04154 1.04921 1.06049 1.06381 Beta virt. eigenvalues -- 1.06936 1.07285 1.07648 1.09134 1.09192 Beta virt. eigenvalues -- 1.09792 1.10636 1.11461 1.12472 1.12884 Beta virt. eigenvalues -- 1.13624 1.14791 1.15408 1.15870 1.16596 Beta virt. eigenvalues -- 1.16733 1.17240 1.17890 1.18709 1.19215 Beta virt. eigenvalues -- 1.21311 1.21590 1.21930 1.22566 1.23498 Beta virt. eigenvalues -- 1.24467 1.26290 1.26429 1.26959 1.28155 Beta virt. eigenvalues -- 1.29023 1.30194 1.30482 1.31517 1.33156 Beta virt. eigenvalues -- 1.33455 1.34243 1.34847 1.35965 1.36989 Beta virt. eigenvalues -- 1.37519 1.39153 1.40197 1.40408 1.41024 Beta virt. eigenvalues -- 1.42039 1.42553 1.43081 1.43655 1.45065 Beta virt. eigenvalues -- 1.45404 1.46005 1.46583 1.47432 1.47718 Beta virt. eigenvalues -- 1.49215 1.50420 1.50985 1.51846 1.52825 Beta virt. eigenvalues -- 1.53424 1.54470 1.54768 1.55223 1.55742 Beta virt. eigenvalues -- 1.56726 1.57925 1.58286 1.58916 1.59707 Beta virt. eigenvalues -- 1.60340 1.60521 1.61636 1.62416 1.63158 Beta virt. eigenvalues -- 1.63854 1.64014 1.65156 1.66274 1.66870 Beta virt. eigenvalues -- 1.67716 1.68093 1.68947 1.69607 1.70711 Beta virt. eigenvalues -- 1.71864 1.72754 1.73438 1.73956 1.74690 Beta virt. eigenvalues -- 1.75774 1.76613 1.76965 1.78629 1.79261 Beta virt. eigenvalues -- 1.80292 1.80734 1.81640 1.82560 1.83423 Beta virt. eigenvalues -- 1.84514 1.85120 1.85623 1.86532 1.87256 Beta virt. eigenvalues -- 1.88108 1.89613 1.90249 1.93019 1.93068 Beta virt. eigenvalues -- 1.93662 1.94404 1.95310 1.96641 1.96881 Beta virt. eigenvalues -- 1.99275 2.00428 2.01471 2.02192 2.03668 Beta virt. eigenvalues -- 2.05027 2.06966 2.07237 2.07849 2.08689 Beta virt. eigenvalues -- 2.09302 2.11066 2.11525 2.12336 2.13684 Beta virt. eigenvalues -- 2.14514 2.14696 2.15641 2.16767 2.17221 Beta virt. eigenvalues -- 2.19077 2.19468 2.20169 2.20336 2.21719 Beta virt. eigenvalues -- 2.23309 2.24842 2.25348 2.25825 2.26433 Beta virt. eigenvalues -- 2.30184 2.31283 2.32556 2.33494 2.34780 Beta virt. eigenvalues -- 2.35864 2.36222 2.37229 2.37832 2.39430 Beta virt. eigenvalues -- 2.40521 2.41864 2.42844 2.43338 2.45337 Beta virt. eigenvalues -- 2.46424 2.47257 2.48005 2.49955 2.50836 Beta virt. eigenvalues -- 2.53294 2.53517 2.56000 2.56479 2.58360 Beta virt. eigenvalues -- 2.62545 2.65857 2.66810 2.67749 2.68048 Beta virt. eigenvalues -- 2.70068 2.70705 2.72235 2.73388 2.75687 Beta virt. eigenvalues -- 2.76968 2.79895 2.81972 2.82188 2.86250 Beta virt. eigenvalues -- 2.87223 2.88046 2.90147 2.93613 2.94872 Beta virt. eigenvalues -- 2.95809 2.97816 3.00338 3.01129 3.04293 Beta virt. eigenvalues -- 3.08003 3.10438 3.11850 3.13282 3.17705 Beta virt. eigenvalues -- 3.18897 3.20146 3.21330 3.24018 3.25485 Beta virt. eigenvalues -- 3.26909 3.27731 3.29798 3.31521 3.32554 Beta virt. eigenvalues -- 3.33132 3.35214 3.37293 3.38989 3.39698 Beta virt. eigenvalues -- 3.41158 3.42962 3.43843 3.44540 3.47015 Beta virt. eigenvalues -- 3.47860 3.48110 3.50169 3.51350 3.52306 Beta virt. eigenvalues -- 3.53527 3.54981 3.55558 3.57077 3.58434 Beta virt. eigenvalues -- 3.59987 3.60638 3.61287 3.63524 3.65054 Beta virt. eigenvalues -- 3.66010 3.68014 3.68917 3.69598 3.71326 Beta virt. eigenvalues -- 3.72246 3.73511 3.75100 3.76635 3.77162 Beta virt. eigenvalues -- 3.77624 3.79082 3.81327 3.82506 3.83633 Beta virt. eigenvalues -- 3.85020 3.86363 3.88803 3.90216 3.90662 Beta virt. eigenvalues -- 3.92012 3.93526 3.94470 3.95246 3.96446 Beta virt. eigenvalues -- 3.98846 4.00079 4.00467 4.01958 4.03375 Beta virt. eigenvalues -- 4.04701 4.05061 4.05905 4.08061 4.09236 Beta virt. eigenvalues -- 4.10882 4.12373 4.13047 4.13953 4.16325 Beta virt. eigenvalues -- 4.16767 4.18442 4.19726 4.21888 4.22007 Beta virt. eigenvalues -- 4.25060 4.26082 4.28073 4.29492 4.31701 Beta virt. eigenvalues -- 4.32726 4.34074 4.35286 4.36965 4.39563 Beta virt. eigenvalues -- 4.41256 4.41589 4.43389 4.44258 4.47468 Beta virt. eigenvalues -- 4.47924 4.50152 4.51478 4.52378 4.53820 Beta virt. eigenvalues -- 4.54572 4.55319 4.57299 4.59416 4.60806 Beta virt. eigenvalues -- 4.63509 4.63999 4.64213 4.65338 4.66435 Beta virt. eigenvalues -- 4.67467 4.69799 4.71546 4.72298 4.74781 Beta virt. eigenvalues -- 4.76920 4.79095 4.81501 4.83961 4.86419 Beta virt. eigenvalues -- 4.87329 4.87416 4.89500 4.92401 4.93020 Beta virt. eigenvalues -- 4.94291 4.96550 4.97421 4.98912 5.00984 Beta virt. eigenvalues -- 5.03141 5.03683 5.04279 5.05985 5.09537 Beta virt. eigenvalues -- 5.10168 5.11852 5.12750 5.16143 5.17566 Beta virt. eigenvalues -- 5.18703 5.19892 5.20555 5.21408 5.23597 Beta virt. eigenvalues -- 5.24037 5.26119 5.26680 5.29252 5.30326 Beta virt. eigenvalues -- 5.33401 5.34937 5.35625 5.39693 5.40970 Beta virt. eigenvalues -- 5.42952 5.47898 5.50678 5.51848 5.53864 Beta virt. eigenvalues -- 5.54603 5.57688 5.59983 5.63016 5.64706 Beta virt. eigenvalues -- 5.67934 5.73121 5.76527 5.79561 5.83244 Beta virt. eigenvalues -- 5.84995 5.87057 5.88455 5.90739 5.92897 Beta virt. eigenvalues -- 5.94829 5.96718 5.98523 6.02642 6.08267 Beta virt. eigenvalues -- 6.08522 6.14502 6.22660 6.23004 6.24646 Beta virt. eigenvalues -- 6.27974 6.29526 6.31933 6.35865 6.39618 Beta virt. eigenvalues -- 6.41757 6.43900 6.46063 6.47590 6.50847 Beta virt. eigenvalues -- 6.54436 6.56324 6.57640 6.61115 6.62806 Beta virt. eigenvalues -- 6.63783 6.65661 6.66711 6.70060 6.71322 Beta virt. eigenvalues -- 6.73779 6.81015 6.82320 6.82775 6.84556 Beta virt. eigenvalues -- 6.87988 6.90853 6.92084 6.95322 6.96197 Beta virt. eigenvalues -- 6.99705 7.03891 7.07156 7.07784 7.15733 Beta virt. eigenvalues -- 7.16106 7.18041 7.20643 7.21549 7.29228 Beta virt. eigenvalues -- 7.31604 7.38277 7.47269 7.48105 7.51853 Beta virt. eigenvalues -- 7.68451 7.79440 7.88166 7.93310 8.10372 Beta virt. eigenvalues -- 8.30629 8.31036 13.24815 14.55050 14.82258 Beta virt. eigenvalues -- 15.31442 17.10521 17.27828 17.38465 17.86266 Beta virt. eigenvalues -- 18.82527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413789 0.289479 -0.036316 -0.041813 0.091930 0.005867 2 C 0.289479 6.078124 0.389565 0.505616 -0.122958 -0.119774 3 H -0.036316 0.389565 0.395251 0.018159 -0.022376 -0.009215 4 H -0.041813 0.505616 0.018159 0.432641 -0.115014 -0.037561 5 C 0.091930 -0.122958 -0.022376 -0.115014 5.764075 0.343164 6 H 0.005867 -0.119774 -0.009215 -0.037561 0.343164 0.607673 7 C -0.016298 0.089734 0.007745 0.014779 -0.092816 -0.022339 8 H 0.000486 0.032605 0.004864 0.007120 -0.142905 -0.045761 9 H 0.014828 -0.078170 -0.039783 -0.012974 -0.066119 0.050065 10 C -0.010158 -0.041499 -0.009871 -0.001928 -0.001881 0.002890 11 H -0.003595 0.005656 0.007626 0.003820 -0.008362 -0.013894 12 C -0.003265 -0.000423 0.004062 -0.001264 0.003791 0.006255 13 H -0.000258 0.000613 0.000148 -0.000211 0.013545 0.001404 14 H 0.000109 0.001645 0.001080 -0.000009 0.002441 -0.001041 15 H -0.000321 -0.000816 0.000111 -0.000023 -0.000276 0.000483 16 O -0.014942 0.069170 0.025274 0.019284 -0.096725 -0.027038 17 O 0.002944 -0.007989 -0.003722 -0.017315 -0.051218 0.003350 18 H -0.001541 0.024327 0.002055 0.012786 -0.024310 -0.004210 19 O 0.007680 0.000197 -0.001705 -0.000018 -0.021718 -0.021000 20 O 0.001810 -0.001148 0.000156 0.000300 -0.005630 0.002359 7 8 9 10 11 12 1 H -0.016298 0.000486 0.014828 -0.010158 -0.003595 -0.003265 2 C 0.089734 0.032605 -0.078170 -0.041499 0.005656 -0.000423 3 H 0.007745 0.004864 -0.039783 -0.009871 0.007626 0.004062 4 H 0.014779 0.007120 -0.012974 -0.001928 0.003820 -0.001264 5 C -0.092816 -0.142905 -0.066119 -0.001881 -0.008362 0.003791 6 H -0.022339 -0.045761 0.050065 0.002890 -0.013894 0.006255 7 C 5.753224 0.492032 0.231858 -0.056813 -0.022480 0.046718 8 H 0.492032 0.659181 -0.154943 -0.032502 0.037655 -0.063631 9 H 0.231858 -0.154943 0.786823 0.006217 -0.058142 0.007186 10 C -0.056813 -0.032502 0.006217 5.748919 0.339205 -0.297832 11 H -0.022480 0.037655 -0.058142 0.339205 0.555856 -0.119135 12 C 0.046718 -0.063631 0.007186 -0.297832 -0.119135 6.222177 13 H -0.020292 -0.031957 -0.002340 -0.048813 -0.009563 0.402104 14 H 0.003209 0.005462 -0.024424 0.018500 0.014382 0.376149 15 H -0.003831 -0.005395 0.007947 -0.048439 -0.031765 0.459109 16 O -0.024105 0.010602 -0.018064 -0.000725 -0.000064 -0.004268 17 O -0.044759 -0.009290 0.002566 0.005339 0.000607 -0.000439 18 H 0.007822 -0.000017 -0.000763 -0.000751 0.000001 0.000066 19 O 0.052958 -0.001227 0.000643 -0.065556 -0.054249 0.070014 20 O -0.011720 -0.001450 -0.002368 -0.128092 0.058144 0.024346 13 14 15 16 17 18 1 H -0.000258 0.000109 -0.000321 -0.014942 0.002944 -0.001541 2 C 0.000613 0.001645 -0.000816 0.069170 -0.007989 0.024327 3 H 0.000148 0.001080 0.000111 0.025274 -0.003722 0.002055 4 H -0.000211 -0.000009 -0.000023 0.019284 -0.017315 0.012786 5 C 0.013545 0.002441 -0.000276 -0.096725 -0.051218 -0.024310 6 H 0.001404 -0.001041 0.000483 -0.027038 0.003350 -0.004210 7 C -0.020292 0.003209 -0.003831 -0.024105 -0.044759 0.007822 8 H -0.031957 0.005462 -0.005395 0.010602 -0.009290 -0.000017 9 H -0.002340 -0.024424 0.007947 -0.018064 0.002566 -0.000763 10 C -0.048813 0.018500 -0.048439 -0.000725 0.005339 -0.000751 11 H -0.009563 0.014382 -0.031765 -0.000064 0.000607 0.000001 12 C 0.402104 0.376149 0.459109 -0.004268 -0.000439 0.000066 13 H 0.424532 0.006119 -0.016832 -0.000229 -0.000118 0.000058 14 H 0.006119 0.365939 -0.015524 0.000132 -0.000001 -0.000022 15 H -0.016832 -0.015524 0.383247 -0.000218 -0.000025 -0.000003 16 O -0.000229 0.000132 -0.000218 8.667691 -0.122561 0.029468 17 O -0.000118 -0.000001 -0.000025 -0.122561 8.386333 0.176019 18 H 0.000058 -0.000022 -0.000003 0.029468 0.176019 0.592490 19 O 0.021834 -0.002599 0.004238 0.004090 0.000123 0.000083 20 O 0.009390 -0.001426 -0.007181 -0.000149 -0.000072 -0.000028 19 20 1 H 0.007680 0.001810 2 C 0.000197 -0.001148 3 H -0.001705 0.000156 4 H -0.000018 0.000300 5 C -0.021718 -0.005630 6 H -0.021000 0.002359 7 C 0.052958 -0.011720 8 H -0.001227 -0.001450 9 H 0.000643 -0.002368 10 C -0.065556 -0.128092 11 H -0.054249 0.058144 12 C 0.070014 0.024346 13 H 0.021834 0.009390 14 H -0.002599 -0.001426 15 H 0.004238 -0.007181 16 O 0.004090 -0.000149 17 O 0.000123 -0.000072 18 H 0.000083 -0.000028 19 O 8.490725 -0.249502 20 O -0.249502 8.696191 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003931 0.003642 -0.001882 -0.000420 -0.000147 -0.002861 2 C 0.003642 0.005870 -0.003244 -0.002027 0.001915 -0.005930 3 H -0.001882 -0.003244 0.002100 0.000809 -0.000177 0.001298 4 H -0.000420 -0.002027 0.000809 -0.000708 0.001478 0.001198 5 C -0.000147 0.001915 -0.000177 0.001478 -0.005926 -0.002530 6 H -0.002861 -0.005930 0.001298 0.001198 -0.002530 0.018798 7 C 0.000703 0.001473 0.000288 -0.000015 -0.002775 -0.008683 8 H -0.000079 -0.003758 0.000374 -0.000477 0.010920 0.004664 9 H 0.000182 0.004113 -0.001111 0.000430 -0.005176 -0.002487 10 C -0.002417 -0.004436 0.001651 0.000443 0.000373 0.003984 11 H -0.002517 -0.003667 0.000588 -0.000377 0.006375 0.003111 12 C 0.000778 0.002637 -0.000007 0.000345 -0.005758 -0.002321 13 H -0.000028 0.000230 -0.000010 0.000042 -0.001206 -0.000100 14 H 0.000104 -0.000171 -0.000044 -0.000022 0.000488 -0.000082 15 H -0.000036 0.000344 0.000031 0.000044 -0.000743 -0.000015 16 O 0.000364 0.001443 -0.000414 -0.000070 0.000840 -0.002826 17 O 0.000065 0.000120 -0.000084 -0.000106 0.000254 -0.000062 18 H 0.000028 0.000015 -0.000021 -0.000027 0.000077 -0.000093 19 O 0.001856 0.003545 -0.000450 -0.000516 -0.000959 -0.008229 20 O -0.001315 -0.002559 0.000171 0.000006 0.001093 0.003448 7 8 9 10 11 12 1 H 0.000703 -0.000079 0.000182 -0.002417 -0.002517 0.000778 2 C 0.001473 -0.003758 0.004113 -0.004436 -0.003667 0.002637 3 H 0.000288 0.000374 -0.001111 0.001651 0.000588 -0.000007 4 H -0.000015 -0.000477 0.000430 0.000443 -0.000377 0.000345 5 C -0.002775 0.010920 -0.005176 0.000373 0.006375 -0.005758 6 H -0.008683 0.004664 -0.002487 0.003984 0.003111 -0.002321 7 C 0.027865 -0.006543 0.002554 -0.017235 -0.002787 -0.001014 8 H -0.006543 -0.020089 0.010918 -0.007789 -0.006328 0.017446 9 H 0.002554 0.010918 -0.010362 0.005871 0.006231 -0.013312 10 C -0.017235 -0.007789 0.005871 -0.058803 -0.006240 0.042068 11 H -0.002787 -0.006328 0.006231 -0.006240 -0.011225 0.019202 12 C -0.001014 0.017446 -0.013312 0.042068 0.019202 -0.018234 13 H 0.003587 0.001985 -0.000622 0.006890 0.002524 -0.011680 14 H -0.000294 -0.000717 0.000976 -0.008753 -0.001725 0.008057 15 H -0.001061 0.001518 -0.001387 0.012870 0.004346 -0.008419 16 O 0.001239 -0.002218 0.001491 -0.000941 -0.000714 0.000508 17 O -0.000290 -0.000211 0.000245 -0.000149 -0.000033 0.000050 18 H -0.000055 -0.000007 0.000006 -0.000009 0.000009 -0.000007 19 O 0.014599 -0.001332 0.001808 0.028959 -0.007588 -0.033306 20 O -0.000397 0.000303 -0.000154 -0.002656 0.003318 0.004074 13 14 15 16 17 18 1 H -0.000028 0.000104 -0.000036 0.000364 0.000065 0.000028 2 C 0.000230 -0.000171 0.000344 0.001443 0.000120 0.000015 3 H -0.000010 -0.000044 0.000031 -0.000414 -0.000084 -0.000021 4 H 0.000042 -0.000022 0.000044 -0.000070 -0.000106 -0.000027 5 C -0.001206 0.000488 -0.000743 0.000840 0.000254 0.000077 6 H -0.000100 -0.000082 -0.000015 -0.002826 -0.000062 -0.000093 7 C 0.003587 -0.000294 -0.001061 0.001239 -0.000290 -0.000055 8 H 0.001985 -0.000717 0.001518 -0.002218 -0.000211 -0.000007 9 H -0.000622 0.000976 -0.001387 0.001491 0.000245 0.000006 10 C 0.006890 -0.008753 0.012870 -0.000941 -0.000149 -0.000009 11 H 0.002524 -0.001725 0.004346 -0.000714 -0.000033 0.000009 12 C -0.011680 0.008057 -0.008419 0.000508 0.000050 -0.000007 13 H 0.000351 0.001493 -0.002133 -0.000007 0.000006 -0.000002 14 H 0.001493 -0.001395 0.001985 0.000001 0.000003 0.000002 15 H -0.002133 0.001985 -0.005851 0.000035 0.000000 -0.000002 16 O -0.000007 0.000001 0.000035 0.000803 0.000132 0.000080 17 O 0.000006 0.000003 0.000000 0.000132 0.000129 -0.000015 18 H -0.000002 0.000002 -0.000002 0.000080 -0.000015 -0.000023 19 O 0.001956 0.001188 -0.008138 0.000570 0.000019 0.000019 20 O -0.002591 0.000156 0.002746 -0.000253 -0.000011 -0.000003 19 20 1 H 0.001856 -0.001315 2 C 0.003545 -0.002559 3 H -0.000450 0.000171 4 H -0.000516 0.000006 5 C -0.000959 0.001093 6 H -0.008229 0.003448 7 C 0.014599 -0.000397 8 H -0.001332 0.000303 9 H 0.001808 -0.000154 10 C 0.028959 -0.002656 11 H -0.007588 0.003318 12 C -0.033306 0.004074 13 H 0.001956 -0.002591 14 H 0.001188 0.000156 15 H -0.008138 0.002746 16 O 0.000570 -0.000253 17 O 0.000019 -0.000011 18 H 0.000019 -0.000003 19 O 0.438228 -0.150745 20 O -0.150745 0.860366 Mulliken charges and spin densities: 1 2 1 H 0.299585 -0.000047 2 C -1.113954 -0.000446 3 H 0.266892 -0.000132 4 H 0.213625 0.000029 5 C 0.553363 -0.001584 6 H 0.278324 0.000283 7 C -0.384626 0.011160 8 H 0.239070 -0.001421 9 H 0.349956 0.000216 10 C 0.623791 -0.006316 11 H 0.298298 0.002502 12 C -1.131721 0.001108 13 H 0.250867 0.000683 14 H 0.249880 0.001251 15 H 0.275514 -0.003867 16 O -0.516621 0.000064 17 O -0.319772 0.000063 18 H 0.186470 -0.000028 19 O -0.235011 0.281484 20 O -0.383929 0.714996 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.333852 -0.000596 5 C 0.831687 -0.001300 7 C 0.204399 0.009954 10 C 0.922089 -0.003813 12 C -0.355460 -0.000824 16 O -0.516621 0.000064 17 O -0.133302 0.000035 19 O -0.235011 0.281484 20 O -0.383929 0.714996 Electronic spatial extent (au): = 1659.4218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8911 Y= 2.1283 Z= 2.4808 Tot= 3.3879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6520 YY= -56.7500 ZZ= -55.6176 XY= -5.9143 XZ= 2.6313 YZ= -0.9168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6879 YY= -1.4101 ZZ= -0.2777 XY= -5.9143 XZ= 2.6313 YZ= -0.9168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.7917 YYY= -1.5126 ZZZ= -5.7835 XYY= 4.6801 XXY= 15.0646 XXZ= 15.3775 XZZ= -1.7586 YZZ= 0.2053 YYZ= 0.5294 XYZ= 2.3741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1243.1602 YYYY= -354.1123 ZZZZ= -228.5723 XXXY= 3.6829 XXXZ= 35.1459 YYYX= 5.6330 YYYZ= 2.8024 ZZZX= -0.6951 ZZZY= 3.7058 XXYY= -323.3815 XXZZ= -297.8224 YYZZ= -93.2007 XXYZ= -5.9196 YYXZ= -4.0093 ZZXY= 3.2306 N-N= 4.853513173063D+02 E-N=-2.137407877007D+03 KE= 4.946824715296D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02612 0.00932 0.00871 2 C(13) 0.00025 0.27787 0.09915 0.09269 3 H(1) -0.00001 -0.03544 -0.01265 -0.01182 4 H(1) 0.00001 0.03365 0.01201 0.01122 5 C(13) 0.00020 0.22594 0.08062 0.07537 6 H(1) 0.00017 0.75193 0.26831 0.25082 7 C(13) 0.00044 0.49870 0.17795 0.16635 8 H(1) -0.00012 -0.55858 -0.19931 -0.18632 9 H(1) -0.00037 -1.67399 -0.59732 -0.55838 10 C(13) -0.00984 -11.06344 -3.94771 -3.69037 11 H(1) 0.00236 10.55800 3.76736 3.52177 12 C(13) 0.00538 6.04326 2.15638 2.01581 13 H(1) -0.00017 -0.74911 -0.26730 -0.24988 14 H(1) -0.00004 -0.17293 -0.06171 -0.05768 15 H(1) -0.00027 -1.22792 -0.43815 -0.40959 16 O(17) -0.00005 0.02920 0.01042 0.00974 17 O(17) 0.00004 -0.02166 -0.00773 -0.00723 18 H(1) 0.00000 -0.00923 -0.00329 -0.00308 19 O(17) 0.04013 -24.32950 -8.68137 -8.11545 20 O(17) 0.03818 -23.14203 -8.25765 -7.71935 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002602 -0.003182 0.000581 2 Atom 0.002701 -0.002076 -0.000626 3 Atom 0.001078 -0.001083 0.000005 4 Atom 0.001897 -0.001240 -0.000658 5 Atom 0.004977 -0.002421 -0.002556 6 Atom 0.009091 -0.004407 -0.004684 7 Atom 0.001684 0.003003 -0.004687 8 Atom 0.001053 0.002826 -0.003880 9 Atom 0.000135 0.001519 -0.001653 10 Atom -0.003528 0.007514 -0.003986 11 Atom -0.005520 -0.002365 0.007885 12 Atom 0.006153 0.007213 -0.013367 13 Atom -0.004580 0.008458 -0.003878 14 Atom -0.002664 0.003998 -0.001334 15 Atom -0.002739 0.008593 -0.005854 16 Atom 0.002414 -0.000601 -0.001813 17 Atom 0.001584 -0.000741 -0.000843 18 Atom 0.001045 -0.000489 -0.000556 19 Atom 0.297125 0.022483 -0.319608 20 Atom 0.619286 0.032909 -0.652195 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000178 0.004605 -0.000396 2 Atom 0.000632 0.002713 0.000277 3 Atom 0.000890 0.001817 0.000635 4 Atom -0.000077 0.001357 -0.000072 5 Atom 0.003103 0.001822 0.001228 6 Atom 0.000827 -0.000861 0.000045 7 Atom 0.008113 0.000950 0.000962 8 Atom 0.005783 -0.001055 -0.001439 9 Atom 0.003104 0.001340 0.001558 10 Atom 0.006221 0.002240 0.011137 11 Atom 0.005868 0.006951 0.011802 12 Atom -0.014687 -0.004849 0.007000 13 Atom -0.002263 0.000460 -0.001928 14 Atom -0.000051 0.000204 0.004027 15 Atom -0.005979 -0.003465 0.005895 16 Atom 0.002199 0.000794 0.000489 17 Atom 0.000251 -0.000193 0.000082 18 Atom 0.000325 0.000098 0.000015 19 Atom -0.964060 0.753866 -0.583608 20 Atom -1.842159 1.357133 -1.146663 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0034 -1.793 -0.640 -0.598 -0.3759 0.7694 0.5165 1 H(1) Bbb -0.0030 -1.580 -0.564 -0.527 0.5033 0.6375 -0.5833 Bcc 0.0063 3.373 1.204 1.125 0.7780 -0.0407 0.6269 Baa -0.0022 -0.297 -0.106 -0.099 -0.4052 0.7170 0.5672 2 C(13) Bbb -0.0021 -0.279 -0.100 -0.093 0.2867 0.6888 -0.6658 Bcc 0.0043 0.576 0.206 0.192 0.8681 0.1072 0.4847 Baa -0.0014 -0.750 -0.267 -0.250 -0.4410 0.8811 0.1712 3 H(1) Bbb -0.0013 -0.716 -0.256 -0.239 -0.4591 -0.3853 0.8005 Bcc 0.0027 1.466 0.523 0.489 0.7712 0.2744 0.5744 Baa -0.0013 -0.682 -0.244 -0.228 -0.2672 0.6978 0.6646 4 H(1) Bbb -0.0012 -0.644 -0.230 -0.215 0.2945 0.7158 -0.6332 Bcc 0.0025 1.327 0.473 0.442 0.9176 -0.0266 0.3967 Baa -0.0039 -0.520 -0.186 -0.174 -0.1850 0.8336 -0.5204 5 C(13) Bbb -0.0027 -0.366 -0.131 -0.122 -0.3686 0.4320 0.8231 Bcc 0.0066 0.886 0.316 0.296 0.9110 0.3441 0.2274 Baa -0.0048 -2.544 -0.908 -0.848 0.0768 -0.2961 0.9521 6 H(1) Bbb -0.0044 -2.362 -0.843 -0.788 -0.0392 0.9532 0.2996 Bcc 0.0092 4.906 1.750 1.636 0.9963 0.0603 -0.0616 Baa -0.0058 -0.778 -0.278 -0.260 0.7370 -0.6743 -0.0465 7 C(13) Bbb -0.0048 -0.645 -0.230 -0.215 -0.0253 -0.0963 0.9950 Bcc 0.0106 1.423 0.508 0.475 0.6754 0.7322 0.0880 Baa -0.0042 -2.244 -0.801 -0.749 -0.2285 0.3720 0.8997 8 H(1) Bbb -0.0038 -2.054 -0.733 -0.685 0.7310 -0.5448 0.4109 Bcc 0.0081 4.298 1.534 1.434 0.6429 0.7516 -0.1474 Baa -0.0024 -1.284 -0.458 -0.428 0.7328 -0.3473 -0.5851 9 H(1) Bbb -0.0023 -1.210 -0.432 -0.404 0.3258 -0.5758 0.7498 Bcc 0.0047 2.494 0.890 0.832 0.5973 0.7402 0.3088 Baa -0.0111 -1.485 -0.530 -0.495 0.2190 -0.5545 0.8028 10 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 0.9252 -0.1433 -0.3514 Bcc 0.0164 2.202 0.786 0.735 0.3099 0.8197 0.4817 Baa -0.0107 -5.701 -2.034 -1.902 -0.4619 0.8166 -0.3461 11 H(1) Bbb -0.0083 -4.416 -1.576 -1.473 0.8164 0.2390 -0.5257 Bcc 0.0190 10.118 3.610 3.375 0.3465 0.5253 0.7771 Baa -0.0155 -2.084 -0.744 -0.695 0.0259 -0.2788 0.9600 12 C(13) Bbb -0.0078 -1.044 -0.372 -0.348 0.7423 0.6486 0.1683 Bcc 0.0233 3.128 1.116 1.043 -0.6696 0.7083 0.2237 Baa -0.0050 -2.659 -0.949 -0.887 0.9770 0.1417 -0.1593 13 H(1) Bbb -0.0042 -2.218 -0.792 -0.740 0.1340 0.1732 0.9757 Bcc 0.0091 4.877 1.740 1.627 -0.1658 0.9746 -0.1502 Baa -0.0035 -1.891 -0.675 -0.631 -0.2259 -0.4600 0.8587 14 H(1) Bbb -0.0026 -1.396 -0.498 -0.466 0.9741 -0.1120 0.1963 Bcc 0.0062 3.288 1.173 1.097 0.0059 0.8809 0.4734 Baa -0.0084 -4.501 -1.606 -1.501 0.3549 -0.1921 0.9149 15 H(1) Bbb -0.0051 -2.724 -0.972 -0.909 0.8512 0.4711 -0.2313 Bcc 0.0135 7.225 2.578 2.410 -0.3866 0.8609 0.3307 Baa -0.0020 0.144 0.051 0.048 -0.0188 -0.3061 0.9518 16 O(17) Bbb -0.0017 0.126 0.045 0.042 -0.4898 0.8328 0.2582 Bcc 0.0037 -0.270 -0.096 -0.090 0.8716 0.4613 0.1656 Baa -0.0009 0.067 0.024 0.022 0.1180 -0.5375 0.8350 17 O(17) Bbb -0.0007 0.051 0.018 0.017 -0.0458 0.8370 0.5453 Bcc 0.0016 -0.118 -0.042 -0.039 0.9919 0.1026 -0.0742 Baa -0.0006 -0.301 -0.107 -0.100 -0.1340 0.3903 0.9109 18 H(1) Bbb -0.0006 -0.295 -0.105 -0.098 -0.1577 0.8990 -0.4085 Bcc 0.0011 0.596 0.213 0.199 0.9784 0.1984 0.0589 Baa -0.8515 61.616 21.986 20.553 0.7174 0.4204 -0.5555 19 O(17) Bbb -0.7532 54.501 19.447 18.180 0.1357 0.6978 0.7033 Bcc 1.6047 -116.117 -41.434 -38.733 0.6833 -0.5799 0.4436 Baa -1.5410 111.508 39.789 37.195 0.7052 0.6806 -0.1988 20 O(17) Bbb -1.5041 108.839 38.836 36.305 -0.1786 0.4418 0.8791 Bcc 3.0452 -220.347 -78.625 -73.500 0.6861 -0.5845 0.4331 --------------------------------------------------------------------------------- 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 -0.002504562 -0.002548974 -0.001564055 2 6 0.000296861 -0.000534490 -0.000540240 3 1 0.000522827 0.002375279 -0.003183670 4 1 0.003115105 -0.002234478 -0.000531620 5 6 -0.003456343 -0.003716235 -0.000877060 6 1 -0.000007068 -0.002123171 0.002493611 7 6 0.000391375 0.001137373 0.000794732 8 1 0.000165798 0.001711318 0.003257913 9 1 0.000730798 0.003024857 -0.001959948 10 6 0.001348347 0.003670798 -0.004426308 11 1 -0.000443192 -0.001690181 -0.002431709 12 6 -0.001079084 0.000363926 0.000326674 13 1 -0.000615290 0.001987258 0.003287487 14 1 0.000085786 0.003079535 -0.002698914 15 1 -0.003650948 -0.001226087 -0.000545535 16 8 -0.005651627 0.014706235 -0.000530415 17 8 0.004655548 -0.015010768 0.009878094 18 1 0.008995836 0.004627818 -0.006165921 19 8 0.012256652 0.006291964 0.010462872 20 8 -0.015156820 -0.013891980 -0.005045988 ------------------------------------------------------------------- Cartesian Forces: Max 0.015156820 RMS 0.005301773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021112852 RMS 0.003913450 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 --- 0.00281 0.00420 0.00421 0.00459 0.00505 Eigenvalues --- 0.00645 0.01155 0.03325 0.03939 0.03942 Eigenvalues --- 0.04790 0.04879 0.05011 0.05537 0.05644 Eigenvalues --- 0.05701 0.05770 0.07763 0.07864 0.08704 Eigenvalues --- 0.12471 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16628 0.16689 Eigenvalues --- 0.19229 0.19499 0.21978 0.25000 0.25000 Eigenvalues --- 0.28818 0.29780 0.29791 0.30063 0.33900 Eigenvalues --- 0.33974 0.34056 0.34077 0.34125 0.34133 Eigenvalues --- 0.34159 0.34347 0.34348 0.34388 0.34666 Eigenvalues --- 0.36999 0.39508 0.52584 0.61369 RFO step: Lambda=-3.74834545D-03 EMin= 2.81107093D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04568864 RMS(Int)= 0.00177201 Iteration 2 RMS(Cart)= 0.00174475 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07106 -0.00382 0.00000 -0.01108 -0.01108 2.05998 R2 2.07373 -0.00395 0.00000 -0.01150 -0.01150 2.06223 R3 2.06748 -0.00384 0.00000 -0.01105 -0.01105 2.05643 R4 2.88404 -0.00665 0.00000 -0.02204 -0.02204 2.86200 R5 2.07201 -0.00323 0.00000 -0.00936 -0.00936 2.06265 R6 2.90385 -0.00747 0.00000 -0.02560 -0.02560 2.87825 R7 2.72228 -0.00958 0.00000 -0.02401 -0.02401 2.69827 R8 2.07236 -0.00366 0.00000 -0.01063 -0.01063 2.06172 R9 2.07498 -0.00365 0.00000 -0.01066 -0.01066 2.06432 R10 2.88382 -0.00731 0.00000 -0.02424 -0.02424 2.85959 R11 2.06681 -0.00294 0.00000 -0.00845 -0.00845 2.05835 R12 2.87837 -0.00673 0.00000 -0.02210 -0.02210 2.85627 R13 2.79521 -0.00963 0.00000 -0.02747 -0.02747 2.76774 R14 2.07063 -0.00383 0.00000 -0.01110 -0.01110 2.05954 R15 2.07120 -0.00406 0.00000 -0.01177 -0.01177 2.05942 R16 2.06747 -0.00386 0.00000 -0.01111 -0.01111 2.05637 R17 2.75848 -0.01752 0.00000 -0.04687 -0.04687 2.71162 R18 1.84044 -0.01183 0.00000 -0.02233 -0.02233 1.81811 R19 2.49873 -0.02111 0.00000 -0.03419 -0.03419 2.46454 A1 1.89616 0.00068 0.00000 0.00301 0.00299 1.89915 A2 1.87319 0.00068 0.00000 0.00464 0.00464 1.87782 A3 1.93846 -0.00087 0.00000 -0.00567 -0.00569 1.93277 A4 1.89832 0.00063 0.00000 0.00459 0.00459 1.90291 A5 1.93739 -0.00067 0.00000 -0.00431 -0.00432 1.93307 A6 1.91869 -0.00038 0.00000 -0.00170 -0.00170 1.91699 A7 1.92516 0.00029 0.00000 -0.00095 -0.00096 1.92420 A8 2.00065 -0.00149 0.00000 -0.00996 -0.00997 1.99068 A9 1.94796 -0.00005 0.00000 -0.00100 -0.00099 1.94696 A10 1.91490 0.00039 0.00000 0.00125 0.00121 1.91611 A11 1.87709 0.00011 0.00000 0.00807 0.00806 1.88515 A12 1.79062 0.00086 0.00000 0.00402 0.00401 1.79463 A13 1.89663 0.00071 0.00000 0.00408 0.00409 1.90072 A14 1.90260 0.00064 0.00000 0.00102 0.00098 1.90358 A15 2.00816 -0.00222 0.00000 -0.01166 -0.01168 1.99648 A16 1.86651 -0.00011 0.00000 0.00558 0.00557 1.87208 A17 1.90585 0.00068 0.00000 0.00333 0.00334 1.90919 A18 1.87911 0.00043 0.00000 -0.00121 -0.00124 1.87787 A19 1.95629 0.00000 0.00000 -0.00217 -0.00217 1.95412 A20 1.98316 -0.00067 0.00000 -0.00491 -0.00491 1.97825 A21 1.84797 0.00006 0.00000 -0.00043 -0.00042 1.84755 A22 1.92963 0.00030 0.00000 0.00200 0.00199 1.93162 A23 1.83783 0.00008 0.00000 0.00457 0.00457 1.84240 A24 1.90043 0.00029 0.00000 0.00171 0.00170 1.90214 A25 1.93635 -0.00076 0.00000 -0.00488 -0.00489 1.93146 A26 1.91766 -0.00050 0.00000 -0.00312 -0.00312 1.91454 A27 1.92297 -0.00044 0.00000 -0.00238 -0.00238 1.92059 A28 1.89327 0.00058 0.00000 0.00292 0.00291 1.89618 A29 1.90075 0.00064 0.00000 0.00405 0.00404 1.90479 A30 1.89200 0.00053 0.00000 0.00374 0.00374 1.89574 A31 1.87340 -0.00268 0.00000 -0.01058 -0.01058 1.86282 A32 1.74764 -0.00075 0.00000 -0.00461 -0.00461 1.74303 A33 1.95492 -0.00388 0.00000 -0.01529 -0.01529 1.93963 D1 -0.96963 0.00015 0.00000 0.00407 0.00407 -0.96556 D2 1.20199 -0.00023 0.00000 -0.00263 -0.00262 1.19937 D3 -3.05523 -0.00015 0.00000 -0.00479 -0.00478 -3.06000 D4 -3.08122 0.00033 0.00000 0.00703 0.00702 -3.07420 D5 -0.90961 -0.00006 0.00000 0.00034 0.00033 -0.90927 D6 1.11636 0.00002 0.00000 -0.00182 -0.00182 1.11454 D7 1.10086 0.00022 0.00000 0.00520 0.00519 1.10605 D8 -3.01071 -0.00017 0.00000 -0.00150 -0.00150 -3.01221 D9 -0.98474 -0.00009 0.00000 -0.00366 -0.00365 -0.98839 D10 3.07571 0.00042 0.00000 0.02492 0.02492 3.10062 D11 1.04735 -0.00018 0.00000 0.01547 0.01546 1.06281 D12 -1.06491 0.00030 0.00000 0.02424 0.02423 -1.04069 D13 -1.03044 0.00000 0.00000 0.01715 0.01715 -1.01329 D14 -3.05880 -0.00061 0.00000 0.00770 0.00770 -3.05110 D15 1.11212 -0.00013 0.00000 0.01647 0.01646 1.12858 D16 0.96091 0.00071 0.00000 0.02880 0.02881 0.98973 D17 -1.06744 0.00010 0.00000 0.01935 0.01936 -1.04808 D18 3.10348 0.00058 0.00000 0.02812 0.02812 3.13160 D19 1.24621 0.00047 0.00000 -0.00118 -0.00117 1.24503 D20 -0.86760 0.00007 0.00000 -0.00467 -0.00466 -0.87226 D21 -2.88644 -0.00080 0.00000 -0.01114 -0.01116 -2.89760 D22 0.93128 0.00005 0.00000 0.00368 0.00369 0.93497 D23 3.13461 -0.00010 0.00000 0.00056 0.00057 3.13518 D24 -1.06364 -0.00008 0.00000 -0.00043 -0.00042 -1.06406 D25 3.06890 -0.00007 0.00000 0.00334 0.00334 3.07224 D26 -1.01095 -0.00022 0.00000 0.00022 0.00022 -1.01073 D27 1.07399 -0.00020 0.00000 -0.00077 -0.00077 1.07322 D28 -1.19375 0.00038 0.00000 0.01101 0.01100 -1.18275 D29 1.00958 0.00024 0.00000 0.00789 0.00788 1.01746 D30 3.09452 0.00025 0.00000 0.00690 0.00689 3.10141 D31 0.95850 0.00002 0.00000 0.00083 0.00083 0.95933 D32 -1.13495 0.00011 0.00000 0.00232 0.00232 -1.13263 D33 3.06478 0.00004 0.00000 0.00114 0.00114 3.06592 D34 -3.10737 -0.00027 0.00000 -0.00437 -0.00437 -3.11174 D35 1.08237 -0.00018 0.00000 -0.00287 -0.00288 1.07950 D36 -1.00108 -0.00026 0.00000 -0.00406 -0.00406 -1.00514 D37 -1.09631 0.00016 0.00000 0.00323 0.00324 -1.09307 D38 3.09343 0.00025 0.00000 0.00473 0.00473 3.09816 D39 1.00998 0.00018 0.00000 0.00354 0.00354 1.01352 D40 2.82327 0.00027 0.00000 0.00608 0.00609 2.82936 D41 0.74825 0.00020 0.00000 0.00658 0.00658 0.75483 D42 -1.32138 -0.00034 0.00000 0.00093 0.00092 -1.32046 D43 -2.21365 0.00109 0.00000 0.12406 0.12406 -2.08959 Item Value Threshold Converged? Maximum Force 0.021113 0.000450 NO RMS Force 0.003913 0.000300 NO Maximum Displacement 0.205015 0.001800 NO RMS Displacement 0.045600 0.001200 NO Predicted change in Energy=-1.929857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460259 1.358417 1.632355 2 6 0 -1.294818 0.704479 1.379006 3 1 0 -1.372671 -0.076551 2.137185 4 1 0 -2.201166 1.306541 1.395462 5 6 0 -1.104227 0.100129 0.003447 6 1 0 -0.959087 0.887589 -0.738328 7 6 0 0.037724 -0.904223 -0.080688 8 1 0 0.072955 -1.315581 -1.090570 9 1 0 -0.165733 -1.733773 0.600319 10 6 0 1.394600 -0.339231 0.279213 11 1 0 1.388389 0.145430 1.254659 12 6 0 2.508539 -1.357481 0.196371 13 1 0 2.533577 -1.820761 -0.789803 14 1 0 2.351096 -2.135633 0.942932 15 1 0 3.466433 -0.878888 0.390094 16 8 0 -2.237161 -0.674362 -0.390775 17 8 0 -3.297645 0.253423 -0.662064 18 1 0 -3.946069 -0.043953 -0.016498 19 8 0 1.652762 0.729191 -0.688754 20 8 0 2.593529 1.528138 -0.267428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090096 0.000000 3 H 1.773832 1.091286 0.000000 4 H 1.757716 1.088218 1.774684 0.000000 5 C 2.156693 1.514505 2.157804 2.143925 0.000000 6 H 2.467923 2.151591 3.060914 2.504265 1.091507 7 C 2.881326 2.548391 2.755579 3.475504 1.523106 8 H 3.853428 3.471347 3.747457 4.269369 2.141697 9 H 3.273146 2.797545 2.562234 3.744163 2.144814 10 C 2.855434 3.087369 3.343479 4.109029 2.552102 11 H 2.243098 2.743646 2.907160 3.775302 2.789394 12 C 4.272226 4.485067 4.524526 5.542216 3.900503 13 H 4.993704 5.073182 5.183465 6.080559 4.189592 14 H 4.537334 4.642099 4.419559 5.725071 4.221436 15 H 4.686967 5.114147 5.207014 6.156992 4.690299 16 O 3.373815 2.433380 2.737755 2.667568 1.427861 17 O 3.812628 2.894950 3.413240 2.558269 2.297278 18 H 4.103197 3.088157 3.355859 2.619571 2.845562 19 O 3.201301 3.600620 4.217629 4.419282 2.911331 20 O 3.600501 4.302139 4.907947 5.079706 3.973158 6 7 8 9 10 6 H 0.000000 7 C 2.153302 0.000000 8 H 2.458280 1.091017 0.000000 9 H 3.048430 1.092392 1.758114 0.000000 10 C 2.842590 1.513228 2.139231 2.117191 0.000000 11 H 3.167560 2.170073 3.060232 2.524848 1.089234 12 C 4.235378 2.527278 2.755002 2.730659 1.511475 13 H 4.420012 2.751758 2.529887 3.037480 2.152904 14 H 4.787881 2.813514 3.161889 2.571634 2.140670 15 H 4.896836 3.460972 3.728104 3.737332 2.143832 16 O 2.047916 2.307399 2.497501 2.528920 3.708219 17 O 2.424219 3.578104 3.742505 3.918091 4.822283 18 H 3.211055 4.076124 4.350083 4.186514 5.356994 19 O 2.617116 2.376159 2.615021 3.321871 1.464627 20 O 3.640485 3.533185 3.888135 4.359654 2.285457 11 12 13 14 15 11 H 0.000000 12 C 2.152546 0.000000 13 H 3.058952 1.089859 0.000000 14 H 2.495441 1.089799 1.770541 0.000000 15 H 2.472846 1.088183 1.774683 1.768902 0.000000 16 O 4.064988 4.830431 4.922743 4.996618 5.760432 17 O 5.064031 6.086353 6.190454 6.339707 6.938438 18 H 5.487089 6.590343 6.763199 6.704470 7.470449 19 O 2.046345 2.422809 2.699685 3.370057 2.653156 20 O 2.383484 2.923890 3.389926 3.866130 2.643496 16 17 18 19 20 16 O 0.000000 17 O 1.434925 0.000000 18 H 1.859533 0.962103 0.000000 19 O 4.146113 4.973289 5.691800 0.000000 20 O 5.310536 6.040412 6.730586 1.304177 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.442807 -1.390887 1.608584 2 6 0 1.280638 -0.735572 1.370025 3 1 0 1.356824 0.033077 2.140920 4 1 0 2.185086 -1.340598 1.381642 5 6 0 1.099105 -0.108873 0.003269 6 1 0 0.955527 -0.884005 -0.751677 7 6 0 -0.039384 0.900187 -0.070854 8 1 0 -0.068064 1.327637 -1.074239 9 1 0 0.162955 1.718191 0.624308 10 6 0 -1.399819 0.333716 0.272929 11 1 0 -1.400195 -0.166390 1.240567 12 6 0 -2.510261 1.356567 0.200466 13 1 0 -2.528718 1.835523 -0.778336 14 1 0 -2.354434 2.122278 0.960114 15 1 0 -3.470587 0.877898 0.381551 16 8 0 2.236408 0.668302 -0.372669 17 8 0 3.295534 -0.258307 -0.653129 18 1 0 3.941430 0.026789 0.000461 19 8 0 -1.656062 -0.718402 -0.713235 20 8 0 -2.601418 -1.521050 -0.309581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0164168 0.7821736 0.7218723 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 491.0223718419 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 = 491.0105090408 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005850 0.001172 0.000125 Ang= -0.68 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) = -497.864954930 A.U. after 17 cycles NFock= 17 Conv=0.24D-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 -0.000577900 0.000198445 0.000200859 2 6 0.000093347 0.000875244 0.000601409 3 1 0.000086935 -0.000032297 0.000094951 4 1 0.000226104 0.000312597 0.000393404 5 6 -0.000316983 -0.004338398 -0.000473807 6 1 -0.000139546 0.000097593 -0.000185380 7 6 0.000451408 0.000018457 0.001081376 8 1 0.000218713 -0.000159322 0.000039078 9 1 -0.000394789 -0.000109009 -0.000210688 10 6 -0.000323920 0.000740734 -0.003326192 11 1 0.000044381 -0.000321908 0.000046766 12 6 0.000577982 -0.000209828 0.000529497 13 1 0.000048351 -0.000084928 -0.000002481 14 1 0.000133189 -0.000020598 -0.000115685 15 1 0.000183346 -0.000303846 0.000002477 16 8 -0.001446474 0.007330266 -0.001907666 17 8 0.000966440 -0.006490413 0.002138657 18 1 -0.001352332 0.001998724 -0.000971488 19 8 0.004028882 0.001494546 0.004732490 20 8 -0.002507133 -0.000996060 -0.002667577 ------------------------------------------------------------------- Cartesian Forces: Max 0.007330266 RMS 0.001846227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006821266 RMS 0.001179479 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= -1.87D-03 DEPred=-1.93D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1728D-01 Trust test= 9.70D-01 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00420 0.00421 0.00459 0.00513 Eigenvalues --- 0.00645 0.01156 0.03395 0.03959 0.04001 Eigenvalues --- 0.04826 0.04952 0.05055 0.05589 0.05685 Eigenvalues --- 0.05731 0.05800 0.07716 0.07758 0.08584 Eigenvalues --- 0.12386 0.15648 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16180 0.16529 0.16629 Eigenvalues --- 0.19192 0.19427 0.22094 0.23782 0.25071 Eigenvalues --- 0.29047 0.29785 0.29953 0.31253 0.33915 Eigenvalues --- 0.33991 0.34064 0.34076 0.34126 0.34147 Eigenvalues --- 0.34246 0.34347 0.34374 0.34453 0.35578 Eigenvalues --- 0.37342 0.40733 0.52613 0.58678 RFO step: Lambda=-5.89022868D-04 EMin= 2.81946960D-03 Quartic linear search produced a step of -0.01888. Iteration 1 RMS(Cart)= 0.01901326 RMS(Int)= 0.00039228 Iteration 2 RMS(Cart)= 0.00037135 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00028 0.00021 -0.00268 -0.00247 2.05751 R2 2.06223 0.00008 0.00022 -0.00172 -0.00150 2.06073 R3 2.05643 -0.00001 0.00021 -0.00190 -0.00170 2.05474 R4 2.86200 0.00173 0.00042 0.00194 0.00236 2.86436 R5 2.06265 0.00018 0.00018 -0.00108 -0.00090 2.06174 R6 2.87825 0.00181 0.00048 0.00177 0.00226 2.88051 R7 2.69827 0.00012 0.00045 -0.00379 -0.00333 2.69493 R8 2.06172 0.00003 0.00020 -0.00172 -0.00152 2.06021 R9 2.06432 0.00002 0.00020 -0.00174 -0.00154 2.06278 R10 2.85959 0.00188 0.00046 0.00205 0.00251 2.86210 R11 2.05835 -0.00010 0.00016 -0.00173 -0.00157 2.05679 R12 2.85627 0.00109 0.00042 -0.00022 0.00020 2.85648 R13 2.76774 -0.00073 0.00052 -0.00674 -0.00622 2.76153 R14 2.05954 0.00004 0.00021 -0.00177 -0.00156 2.05797 R15 2.05942 -0.00008 0.00022 -0.00224 -0.00202 2.05740 R16 2.05637 0.00003 0.00021 -0.00181 -0.00160 2.05477 R17 2.71162 -0.00284 0.00088 -0.01547 -0.01459 2.69703 R18 1.81811 -0.00036 0.00042 -0.00446 -0.00404 1.81407 R19 2.46454 -0.00328 0.00065 -0.01104 -0.01039 2.45414 A1 1.89915 -0.00019 -0.00006 -0.00037 -0.00043 1.89872 A2 1.87782 -0.00066 -0.00009 -0.00416 -0.00424 1.87358 A3 1.93277 0.00052 0.00011 0.00190 0.00201 1.93478 A4 1.90291 -0.00017 -0.00009 0.00039 0.00030 1.90321 A5 1.93307 -0.00011 0.00008 -0.00097 -0.00088 1.93219 A6 1.91699 0.00057 0.00003 0.00308 0.00311 1.92010 A7 1.92420 -0.00005 0.00002 -0.00414 -0.00412 1.92007 A8 1.99068 0.00001 0.00019 0.00070 0.00087 1.99155 A9 1.94696 -0.00012 0.00002 0.00203 0.00202 1.94899 A10 1.91611 -0.00017 -0.00002 -0.00249 -0.00251 1.91360 A11 1.88515 -0.00031 -0.00015 -0.00382 -0.00397 1.88118 A12 1.79463 0.00065 -0.00008 0.00817 0.00808 1.80270 A13 1.90072 -0.00045 -0.00008 -0.00144 -0.00151 1.89920 A14 1.90358 -0.00074 -0.00002 -0.00240 -0.00244 1.90114 A15 1.99648 0.00196 0.00022 0.00795 0.00817 2.00465 A16 1.87208 0.00019 -0.00011 -0.00251 -0.00262 1.86945 A17 1.90919 -0.00079 -0.00006 -0.00383 -0.00389 1.90529 A18 1.87787 -0.00025 0.00002 0.00164 0.00166 1.87953 A19 1.95412 -0.00019 0.00004 -0.00423 -0.00420 1.94993 A20 1.97825 -0.00019 0.00009 -0.00042 -0.00035 1.97790 A21 1.84755 0.00078 0.00001 0.00817 0.00817 1.85572 A22 1.93162 -0.00003 -0.00004 -0.00437 -0.00442 1.92720 A23 1.84240 -0.00021 -0.00009 -0.00100 -0.00107 1.84133 A24 1.90214 -0.00013 -0.00003 0.00265 0.00260 1.90474 A25 1.93146 0.00000 0.00009 -0.00097 -0.00088 1.93058 A26 1.91454 0.00012 0.00006 0.00000 0.00006 1.91460 A27 1.92059 0.00048 0.00005 0.00282 0.00286 1.92345 A28 1.89618 -0.00013 -0.00005 -0.00091 -0.00097 1.89521 A29 1.90479 -0.00021 -0.00008 -0.00025 -0.00032 1.90447 A30 1.89574 -0.00027 -0.00007 -0.00074 -0.00081 1.89493 A31 1.86282 0.00682 0.00020 0.02486 0.02506 1.88788 A32 1.74303 0.00468 0.00009 0.02777 0.02786 1.77089 A33 1.93963 0.00469 0.00029 0.01575 0.01604 1.95567 D1 -0.96556 0.00001 -0.00008 0.00891 0.00883 -0.95673 D2 1.19937 -0.00024 0.00005 0.00288 0.00293 1.20229 D3 -3.06000 0.00052 0.00009 0.01516 0.01525 -3.04475 D4 -3.07420 -0.00002 -0.00013 0.00876 0.00863 -3.06558 D5 -0.90927 -0.00028 -0.00001 0.00272 0.00272 -0.90655 D6 1.11454 0.00048 0.00003 0.01501 0.01505 1.12959 D7 1.10605 -0.00012 -0.00010 0.00689 0.00679 1.11284 D8 -3.01221 -0.00037 0.00003 0.00085 0.00088 -3.01132 D9 -0.98839 0.00039 0.00007 0.01314 0.01321 -0.97518 D10 3.10062 0.00005 -0.00047 0.01845 0.01798 3.11861 D11 1.06281 0.00049 -0.00029 0.02359 0.02330 1.08612 D12 -1.04069 0.00005 -0.00046 0.01792 0.01747 -1.02322 D13 -1.01329 -0.00014 -0.00032 0.01154 0.01122 -1.00207 D14 -3.05110 0.00030 -0.00015 0.01669 0.01654 -3.03456 D15 1.12858 -0.00014 -0.00031 0.01101 0.01071 1.13929 D16 0.98973 -0.00023 -0.00054 0.01023 0.00968 0.99941 D17 -1.04808 0.00020 -0.00037 0.01538 0.01501 -1.03308 D18 3.13160 -0.00024 -0.00053 0.00971 0.00917 3.14077 D19 1.24503 -0.00020 0.00002 -0.00316 -0.00315 1.24188 D20 -0.87226 0.00014 0.00009 0.00324 0.00332 -0.86894 D21 -2.89760 0.00015 0.00021 0.00376 0.00399 -2.89362 D22 0.93497 0.00021 -0.00007 0.02072 0.02065 0.95562 D23 3.13518 -0.00014 -0.00001 0.01095 0.01095 -3.13706 D24 -1.06406 0.00010 0.00001 0.01932 0.01934 -1.04471 D25 3.07224 0.00040 -0.00006 0.02153 0.02146 3.09370 D26 -1.01073 0.00005 0.00000 0.01176 0.01176 -0.99898 D27 1.07322 0.00029 0.00001 0.02013 0.02015 1.09337 D28 -1.18275 0.00007 -0.00021 0.01744 0.01722 -1.16553 D29 1.01746 -0.00028 -0.00015 0.00767 0.00752 1.02498 D30 3.10141 -0.00004 -0.00013 0.01604 0.01591 3.11732 D31 0.95933 0.00036 -0.00002 0.00754 0.00752 0.96684 D32 -1.13263 0.00045 -0.00004 0.00927 0.00923 -1.12340 D33 3.06592 0.00041 -0.00002 0.00844 0.00842 3.07434 D34 -3.11174 -0.00006 0.00008 -0.00207 -0.00198 -3.11372 D35 1.07950 0.00002 0.00005 -0.00033 -0.00027 1.07922 D36 -1.00514 -0.00002 0.00008 -0.00116 -0.00108 -1.00622 D37 -1.09307 -0.00041 -0.00006 -0.00418 -0.00424 -1.09732 D38 3.09816 -0.00032 -0.00009 -0.00245 -0.00254 3.09563 D39 1.01352 -0.00036 -0.00007 -0.00328 -0.00334 1.01018 D40 2.82936 0.00000 -0.00011 0.00313 0.00301 2.83237 D41 0.75483 -0.00006 -0.00012 0.00456 0.00444 0.75927 D42 -1.32046 0.00016 -0.00002 0.00889 0.00888 -1.31158 D43 -2.08959 0.00017 -0.00234 0.05284 0.05049 -2.03909 Item Value Threshold Converged? Maximum Force 0.006821 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.067658 0.001800 NO RMS Displacement 0.018970 0.001200 NO Predicted change in Energy=-2.972122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.464953 1.382676 1.608123 2 6 0 -1.293738 0.718145 1.369425 3 1 0 -1.358677 -0.052487 2.138244 4 1 0 -2.202822 1.314401 1.387026 5 6 0 -1.108562 0.094911 0.000191 6 1 0 -0.967818 0.875202 -0.749262 7 6 0 0.039658 -0.904508 -0.078839 8 1 0 0.080028 -1.314620 -1.088168 9 1 0 -0.167344 -1.735850 0.597595 10 6 0 1.398576 -0.343038 0.284439 11 1 0 1.392515 0.121406 1.268757 12 6 0 2.511887 -1.360976 0.188426 13 1 0 2.538581 -1.807482 -0.804504 14 1 0 2.350857 -2.151039 0.920002 15 1 0 3.470255 -0.889774 0.392882 16 8 0 -2.243370 -0.678559 -0.384140 17 8 0 -3.317105 0.217620 -0.668521 18 1 0 -3.956468 -0.031524 0.002803 19 8 0 1.659729 0.742741 -0.658103 20 8 0 2.599539 1.535655 -0.240240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088789 0.000000 3 H 1.771853 1.090493 0.000000 4 H 1.753206 1.087320 1.773498 0.000000 5 C 2.158244 1.515755 2.157673 2.146596 0.000000 6 H 2.463264 2.149354 3.057952 2.506364 1.091028 7 C 2.886466 2.551160 2.756218 3.478654 1.524301 8 H 3.852584 3.472626 3.751345 4.271972 2.141040 9 H 3.291648 2.808305 2.574215 3.751053 2.143471 10 C 2.864083 3.090608 3.335184 4.114957 2.560925 11 H 2.270718 2.753577 2.890554 3.789944 2.804523 12 C 4.290076 4.494473 4.527162 5.551826 3.906750 13 H 5.001910 5.078526 5.189257 6.085217 4.191454 14 H 4.570497 4.660179 4.432683 5.741374 4.225864 15 H 4.703904 5.121979 5.202492 6.166889 4.699934 16 O 3.373510 2.434661 2.745372 2.666565 1.426098 17 O 3.830827 2.915092 3.433122 2.582602 2.310821 18 H 4.094837 3.085416 3.362895 2.608230 2.850712 19 O 3.171683 3.582519 4.190790 4.407794 2.918300 20 O 3.582033 4.291497 4.883324 5.075393 3.985419 6 7 8 9 10 6 H 0.000000 7 C 2.152172 0.000000 8 H 2.451155 1.090214 0.000000 9 H 3.045057 1.091578 1.755114 0.000000 10 C 2.855253 1.514556 2.136959 2.118985 0.000000 11 H 3.195588 2.167657 3.056123 2.516549 1.088405 12 C 4.241238 2.528184 2.746959 2.736098 1.511582 13 H 4.415278 2.754373 2.523462 3.048450 2.151745 14 H 4.791469 2.809478 3.144680 2.572483 2.140011 15 H 4.910818 3.462909 3.723929 3.740305 2.145352 16 O 2.043164 2.314406 2.509662 2.528151 3.717975 17 O 2.440918 3.588141 3.750250 3.916642 4.843565 18 H 3.212442 4.091184 4.373769 4.197137 5.371485 19 O 2.632463 2.381934 2.629287 3.325416 1.461336 20 O 3.663514 3.540259 3.897561 4.365816 2.290652 11 12 13 14 15 11 H 0.000000 12 C 2.148852 0.000000 13 H 3.054912 1.089032 0.000000 14 H 2.490794 1.088730 1.768387 0.000000 15 H 2.471163 1.087338 1.773115 1.766832 0.000000 16 O 4.073287 4.837974 4.931351 4.997590 5.770086 17 O 5.093410 6.099465 6.197466 6.345057 6.958532 18 H 5.498876 6.606173 6.781698 6.716840 7.486319 19 O 2.042119 2.422480 2.701380 3.367794 2.654747 20 O 2.394594 2.929489 3.390969 3.872946 2.653619 16 17 18 19 20 16 O 0.000000 17 O 1.427206 0.000000 18 H 1.871653 0.959966 0.000000 19 O 4.162851 5.004472 5.707710 0.000000 20 O 5.327027 6.076785 6.745097 1.298677 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.435072 -1.456109 1.546194 2 6 0 1.270691 -0.788797 1.341501 3 1 0 1.334255 -0.050050 2.141117 4 1 0 2.175294 -1.392085 1.343065 5 6 0 1.102241 -0.109909 -0.003210 6 1 0 0.962634 -0.858513 -0.784520 7 6 0 -0.038050 0.900459 -0.052065 8 1 0 -0.066450 1.350916 -1.044461 9 1 0 0.168829 1.702495 0.658907 10 6 0 -1.404146 0.335117 0.276643 11 1 0 -1.410217 -0.168368 1.241574 12 6 0 -2.509245 1.364407 0.211864 13 1 0 -2.523856 1.850468 -0.762570 14 1 0 -2.349124 2.123337 0.975879 15 1 0 -3.472750 0.892607 0.388968 16 8 0 2.245945 0.669781 -0.346398 17 8 0 3.315747 -0.222335 -0.657156 18 1 0 3.950840 -0.005053 0.029123 19 8 0 -1.664609 -0.710093 -0.710878 20 8 0 -2.613767 -1.512015 -0.333277 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0238613 0.7785573 0.7168479 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 490.6882273127 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 = 490.6763493907 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010954 0.000645 0.000811 Ang= -1.26 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) = -497.865231226 A.U. after 15 cycles NFock= 15 Conv=0.82D-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 0.000431027 0.000458509 0.000183216 2 6 0.000213720 -0.000159410 0.000111155 3 1 -0.000089142 -0.000343002 0.000593633 4 1 -0.000588731 0.000444158 0.000090300 5 6 -0.000589775 0.000392521 -0.000384657 6 1 0.000245013 0.000641655 -0.000404143 7 6 -0.000399679 0.000105076 -0.000380853 8 1 -0.000093714 -0.000415428 -0.000590971 9 1 -0.000009630 -0.000408851 0.000346826 10 6 -0.000043552 0.000982747 -0.000056226 11 1 -0.000034751 0.000163692 0.000889755 12 6 0.000061783 -0.000281062 -0.000034638 13 1 0.000149023 -0.000343540 -0.000560872 14 1 -0.000027176 -0.000485145 0.000367399 15 1 0.000500641 0.000216304 0.000091625 16 8 -0.001176001 -0.000148947 -0.000339888 17 8 0.002657548 -0.000180451 -0.001335201 18 1 -0.000885009 -0.000568785 0.001629667 19 8 -0.000985478 -0.000538491 -0.000611327 20 8 0.000663883 0.000468449 0.000395202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657548 RMS 0.000626905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001875625 RMS 0.000446280 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= -2.76D-04 DEPred=-2.97D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1285D-01 Trust test= 9.30D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00404 0.00420 0.00459 0.00472 Eigenvalues --- 0.00645 0.01156 0.03354 0.03964 0.04021 Eigenvalues --- 0.04805 0.04930 0.05098 0.05582 0.05680 Eigenvalues --- 0.05705 0.05794 0.07689 0.07750 0.08666 Eigenvalues --- 0.12468 0.15957 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16164 0.16668 0.17149 Eigenvalues --- 0.19257 0.19645 0.22163 0.24793 0.25153 Eigenvalues --- 0.29113 0.29837 0.29935 0.30476 0.33914 Eigenvalues --- 0.33991 0.34064 0.34091 0.34126 0.34147 Eigenvalues --- 0.34263 0.34348 0.34371 0.34858 0.36340 Eigenvalues --- 0.38002 0.40730 0.54130 0.60277 RFO step: Lambda=-1.04081993D-04 EMin= 2.76154911D-03 Quartic linear search produced a step of -0.05632. Iteration 1 RMS(Cart)= 0.02143801 RMS(Int)= 0.00105412 Iteration 2 RMS(Cart)= 0.00099380 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 0.00065 0.00014 0.00118 0.00132 2.05883 R2 2.06073 0.00067 0.00008 0.00145 0.00153 2.06227 R3 2.05474 0.00074 0.00010 0.00158 0.00168 2.05642 R4 2.86436 0.00105 -0.00013 0.00374 0.00361 2.86797 R5 2.06174 0.00077 0.00005 0.00187 0.00192 2.06366 R6 2.88051 0.00020 -0.00013 0.00104 0.00092 2.88143 R7 2.69493 0.00003 0.00019 -0.00078 -0.00059 2.69434 R8 2.06021 0.00070 0.00009 0.00154 0.00162 2.06183 R9 2.06278 0.00053 0.00009 0.00107 0.00116 2.06394 R10 2.86210 0.00044 -0.00014 0.00185 0.00171 2.86381 R11 2.05679 0.00088 0.00009 0.00199 0.00208 2.05887 R12 2.85648 0.00111 -0.00001 0.00343 0.00341 2.85989 R13 2.76153 0.00003 0.00035 -0.00142 -0.00107 2.76045 R14 2.05797 0.00065 0.00009 0.00140 0.00149 2.05946 R15 2.05740 0.00060 0.00011 0.00116 0.00127 2.05867 R16 2.05477 0.00055 0.00009 0.00110 0.00119 2.05596 R17 2.69703 -0.00186 0.00082 -0.00816 -0.00734 2.68969 R18 1.81407 0.00188 0.00023 0.00234 0.00257 1.81664 R19 2.45414 0.00089 0.00059 -0.00110 -0.00052 2.45363 A1 1.89872 -0.00011 0.00002 -0.00038 -0.00036 1.89837 A2 1.87358 -0.00010 0.00024 -0.00200 -0.00176 1.87182 A3 1.93478 0.00004 -0.00011 0.00064 0.00053 1.93531 A4 1.90321 -0.00014 -0.00002 -0.00066 -0.00067 1.90253 A5 1.93219 0.00024 0.00005 0.00144 0.00149 1.93368 A6 1.92010 0.00005 -0.00017 0.00082 0.00064 1.92074 A7 1.92007 -0.00022 0.00023 -0.00106 -0.00083 1.91924 A8 1.99155 0.00025 -0.00005 0.00025 0.00020 1.99175 A9 1.94899 0.00028 -0.00011 0.00124 0.00113 1.95012 A10 1.91360 0.00009 0.00014 0.00009 0.00023 1.91383 A11 1.88118 0.00024 0.00022 0.00229 0.00252 1.88370 A12 1.80270 -0.00064 -0.00045 -0.00272 -0.00317 1.79953 A13 1.89920 0.00000 0.00009 0.00029 0.00038 1.89958 A14 1.90114 0.00016 0.00014 -0.00035 -0.00021 1.90093 A15 2.00465 -0.00024 -0.00046 0.00088 0.00042 2.00507 A16 1.86945 -0.00008 0.00015 -0.00122 -0.00107 1.86838 A17 1.90529 0.00024 0.00022 0.00158 0.00180 1.90709 A18 1.87953 -0.00009 -0.00009 -0.00136 -0.00146 1.87807 A19 1.94993 0.00005 0.00024 -0.00110 -0.00086 1.94906 A20 1.97790 -0.00007 0.00002 -0.00107 -0.00105 1.97685 A21 1.85572 -0.00022 -0.00046 0.00024 -0.00021 1.85550 A22 1.92720 -0.00004 0.00025 -0.00100 -0.00076 1.92645 A23 1.84133 0.00010 0.00006 0.00180 0.00186 1.84319 A24 1.90474 0.00019 -0.00015 0.00150 0.00135 1.90609 A25 1.93058 0.00021 0.00005 0.00105 0.00110 1.93168 A26 1.91460 0.00008 0.00000 0.00052 0.00052 1.91512 A27 1.92345 -0.00002 -0.00016 0.00042 0.00026 1.92370 A28 1.89521 -0.00013 0.00005 -0.00075 -0.00070 1.89452 A29 1.90447 -0.00010 0.00002 -0.00071 -0.00070 1.90377 A30 1.89493 -0.00005 0.00005 -0.00058 -0.00054 1.89439 A31 1.88788 -0.00119 -0.00141 0.00113 -0.00028 1.88760 A32 1.77089 -0.00072 -0.00157 0.00204 0.00047 1.77136 A33 1.95567 -0.00033 -0.00090 0.00232 0.00142 1.95708 D1 -0.95673 0.00011 -0.00050 0.00419 0.00369 -0.95304 D2 1.20229 0.00024 -0.00016 0.00367 0.00350 1.20579 D3 -3.04475 -0.00022 -0.00086 0.00121 0.00036 -3.04439 D4 -3.06558 0.00006 -0.00049 0.00328 0.00280 -3.06278 D5 -0.90655 0.00018 -0.00015 0.00276 0.00260 -0.90395 D6 1.12959 -0.00027 -0.00085 0.00031 -0.00054 1.12905 D7 1.11284 0.00004 -0.00038 0.00264 0.00225 1.11509 D8 -3.01132 0.00017 -0.00005 0.00211 0.00206 -3.00926 D9 -0.97518 -0.00029 -0.00074 -0.00034 -0.00108 -0.97627 D10 3.11861 0.00001 -0.00101 0.01334 0.01233 3.13094 D11 1.08612 0.00002 -0.00131 0.01483 0.01352 1.09964 D12 -1.02322 0.00017 -0.00098 0.01626 0.01527 -1.00795 D13 -1.00207 -0.00003 -0.00063 0.01220 0.01157 -0.99050 D14 -3.03456 -0.00002 -0.00093 0.01369 0.01276 -3.02181 D15 1.13929 0.00013 -0.00060 0.01511 0.01451 1.15380 D16 0.99941 -0.00004 -0.00055 0.01350 0.01296 1.01237 D17 -1.03308 -0.00004 -0.00085 0.01499 0.01414 -1.01894 D18 3.14077 0.00011 -0.00052 0.01641 0.01590 -3.12652 D19 1.24188 0.00001 0.00018 0.00157 0.00175 1.24363 D20 -0.86894 -0.00004 -0.00019 0.00062 0.00043 -0.86851 D21 -2.89362 0.00006 -0.00022 0.00084 0.00062 -2.89300 D22 0.95562 0.00005 -0.00116 0.01219 0.01103 0.96665 D23 -3.13706 -0.00001 -0.00062 0.00909 0.00847 -3.12859 D24 -1.04471 0.00004 -0.00109 0.01047 0.00938 -1.03533 D25 3.09370 0.00008 -0.00121 0.01442 0.01321 3.10692 D26 -0.99898 0.00001 -0.00066 0.01132 0.01066 -0.98832 D27 1.09337 0.00006 -0.00113 0.01270 0.01157 1.10494 D28 -1.16553 0.00006 -0.00097 0.01307 0.01210 -1.15343 D29 1.02498 0.00000 -0.00042 0.00997 0.00954 1.03452 D30 3.11732 0.00005 -0.00090 0.01135 0.01045 3.12778 D31 0.96684 -0.00004 -0.00042 0.00271 0.00228 0.96913 D32 -1.12340 -0.00007 -0.00052 0.00264 0.00212 -1.12127 D33 3.07434 -0.00005 -0.00047 0.00277 0.00230 3.07664 D34 -3.11372 -0.00006 0.00011 -0.00041 -0.00029 -3.11401 D35 1.07922 -0.00009 0.00002 -0.00047 -0.00045 1.07877 D36 -1.00622 -0.00007 0.00006 -0.00034 -0.00028 -1.00650 D37 -1.09732 0.00015 0.00024 0.00206 0.00230 -1.09502 D38 3.09563 0.00012 0.00014 0.00200 0.00214 3.09777 D39 1.01018 0.00014 0.00019 0.00213 0.00231 1.01249 D40 2.83237 0.00004 -0.00017 0.00188 0.00171 2.83407 D41 0.75927 0.00004 -0.00025 0.00215 0.00190 0.76116 D42 -1.31158 -0.00007 -0.00050 0.00159 0.00108 -1.31049 D43 -2.03909 0.00051 -0.00284 0.10473 0.10189 -1.93720 Item Value Threshold Converged? Maximum Force 0.001876 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.105770 0.001800 NO RMS Displacement 0.021486 0.001200 NO Predicted change in Energy=-5.399637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.469045 1.395845 1.585799 2 6 0 -1.295255 0.723783 1.356255 3 1 0 -1.353194 -0.039763 2.133807 4 1 0 -2.207633 1.316644 1.373023 5 6 0 -1.112487 0.088634 -0.009940 6 1 0 -0.976044 0.864255 -0.766482 7 6 0 0.038541 -0.908639 -0.084479 8 1 0 0.084895 -1.318282 -1.094671 9 1 0 -0.170812 -1.741997 0.589736 10 6 0 1.394995 -0.345936 0.289713 11 1 0 1.383656 0.105783 1.281100 12 6 0 2.512587 -1.361103 0.185935 13 1 0 2.545958 -1.795939 -0.812818 14 1 0 2.350569 -2.161407 0.907087 15 1 0 3.469509 -0.890190 0.400914 16 8 0 -2.243681 -0.694736 -0.383563 17 8 0 -3.320002 0.190487 -0.672986 18 1 0 -3.917208 0.011545 0.058774 19 8 0 1.654477 0.751230 -0.639127 20 8 0 2.590942 1.542687 -0.211945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089486 0.000000 3 H 1.772852 1.091305 0.000000 4 H 1.753350 1.088209 1.774457 0.000000 5 C 2.160833 1.517665 2.161036 2.149405 0.000000 6 H 2.464317 2.151195 3.061236 2.509770 1.092044 7 C 2.891042 2.553337 2.759107 3.481594 1.524787 8 H 3.854641 3.475900 3.758428 4.276451 2.142377 9 H 3.305622 2.816379 2.584528 3.757321 2.144194 10 C 2.861518 3.085329 3.323698 4.112987 2.562442 11 H 2.278070 2.750297 2.870304 3.791041 2.810303 12 C 4.295406 4.496227 4.525971 5.555176 3.909125 13 H 5.003108 5.080236 5.193279 6.087914 4.192904 14 H 4.589653 4.670985 4.441180 5.752490 4.230411 15 H 4.705541 5.120601 5.194672 6.168067 4.703359 16 O 3.376129 2.436940 2.749383 2.670682 1.425785 17 O 3.831835 2.915790 3.435031 2.586841 2.307191 18 H 4.017203 3.010877 3.298873 2.520551 2.806622 19 O 3.142478 3.561351 4.166644 4.391394 2.913932 20 O 3.552036 4.269939 4.854164 5.058611 3.983774 6 7 8 9 10 6 H 0.000000 7 C 2.153524 0.000000 8 H 2.448831 1.091074 0.000000 9 H 3.046354 1.092190 1.755604 0.000000 10 C 2.863903 1.515461 2.139705 2.119139 0.000000 11 H 3.214973 2.168685 3.059253 2.511702 1.089507 12 C 4.246159 2.529575 2.745082 2.740213 1.513389 13 H 4.413987 2.757702 2.522782 3.057925 2.154716 14 H 4.798106 2.810356 3.138657 2.575651 2.142476 15 H 4.919739 3.465183 3.725004 3.743417 2.147600 16 O 2.045479 2.311653 2.513314 2.518104 3.716843 17 O 2.440665 3.582490 3.748003 3.904658 4.842080 18 H 3.171531 4.063891 4.372151 4.170409 5.329224 19 O 2.636027 2.382026 2.637042 3.325352 1.460770 20 O 3.673032 3.541186 3.904436 4.365675 2.291036 11 12 13 14 15 11 H 0.000000 12 C 2.150727 0.000000 13 H 3.058102 1.089818 0.000000 14 H 2.492982 1.089402 1.769129 0.000000 15 H 2.473352 1.087969 1.773831 1.767549 0.000000 16 O 4.070566 4.836368 4.933310 4.992397 5.770108 17 O 5.094117 6.096251 6.194750 6.339039 6.958347 18 H 5.440783 6.575910 6.767509 6.687778 7.449414 19 O 2.043824 2.424671 2.704252 3.370278 2.659001 20 O 2.398210 2.931968 3.392565 3.876895 2.658263 16 17 18 19 20 16 O 0.000000 17 O 1.423325 0.000000 18 H 1.869542 0.961326 0.000000 19 O 4.165545 5.006099 5.663733 0.000000 20 O 5.330017 6.081140 6.691315 1.298404 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.426621 -1.500574 1.495188 2 6 0 1.262696 -0.825671 1.315004 3 1 0 1.319045 -0.109376 2.136400 4 1 0 2.168463 -1.428775 1.307926 5 6 0 1.103675 -0.110063 -0.013877 6 1 0 0.968444 -0.838748 -0.815931 7 6 0 -0.035707 0.902802 -0.043695 8 1 0 -0.065149 1.371040 -1.028747 9 1 0 0.174060 1.693089 0.680407 10 6 0 -1.402596 0.334640 0.281005 11 1 0 -1.408375 -0.174111 1.244418 12 6 0 -2.507993 1.366690 0.223438 13 1 0 -2.524329 1.859265 -0.748573 14 1 0 -2.346489 2.121785 0.991907 15 1 0 -3.472450 0.894908 0.399275 16 8 0 2.247664 0.680890 -0.327794 17 8 0 3.318065 -0.198094 -0.655640 18 1 0 3.907984 -0.068804 0.092309 19 8 0 -1.662113 -0.703606 -0.713251 20 8 0 -2.612150 -1.507950 -0.344044 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0273477 0.7805306 0.7166496 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 490.8367668336 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 = 490.8248379275 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.008012 0.000422 0.000184 Ang= -0.92 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) = -497.865276234 A.U. after 14 cycles NFock= 14 Conv=0.75D-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 0.000086262 0.000131342 -0.000036629 2 6 0.000128776 -0.000386587 -0.000126018 3 1 -0.000032805 -0.000062807 0.000134144 4 1 -0.000142088 0.000284134 0.000090289 5 6 0.000700862 0.000149666 -0.000152057 6 1 -0.000078616 0.000058687 0.000060215 7 6 0.000206078 0.000090103 -0.000128387 8 1 -0.000075765 -0.000050536 -0.000073468 9 1 -0.000010229 -0.000074354 0.000141593 10 6 0.000139774 0.000104252 0.000289515 11 1 -0.000005365 -0.000005064 0.000185123 12 6 -0.000020434 0.000004737 -0.000089411 13 1 0.000010134 -0.000028535 -0.000119571 14 1 -0.000063849 -0.000096623 0.000105732 15 1 0.000115684 0.000104266 0.000024082 16 8 -0.000114317 0.000092512 -0.000104145 17 8 0.000169146 -0.000169916 -0.000353661 18 1 -0.000758716 -0.000007370 0.000364275 19 8 -0.001129779 -0.000690392 -0.000829405 20 8 0.000875247 0.000552487 0.000617785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129779 RMS 0.000317160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171419 RMS 0.000233591 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= -4.50D-05 DEPred=-5.40D-05 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4702D-01 Trust test= 8.34D-01 RLast= 1.16D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00252 0.00393 0.00422 0.00459 0.00642 Eigenvalues --- 0.00657 0.01155 0.03326 0.03966 0.04026 Eigenvalues --- 0.04799 0.04928 0.05068 0.05570 0.05672 Eigenvalues --- 0.05684 0.05788 0.07669 0.07751 0.08673 Eigenvalues --- 0.12419 0.15281 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16065 0.16115 0.16656 0.17123 Eigenvalues --- 0.19303 0.19704 0.22176 0.23531 0.26587 Eigenvalues --- 0.29155 0.29857 0.30090 0.31520 0.33906 Eigenvalues --- 0.33983 0.34062 0.34114 0.34126 0.34147 Eigenvalues --- 0.34295 0.34349 0.34363 0.34592 0.35435 Eigenvalues --- 0.38260 0.42675 0.52578 0.60561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.04765785D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84208 0.15792 Iteration 1 RMS(Cart)= 0.00981689 RMS(Int)= 0.00003246 Iteration 2 RMS(Cart)= 0.00004361 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 0.00014 -0.00021 0.00073 0.00052 2.05935 R2 2.06227 0.00014 -0.00024 0.00078 0.00054 2.06281 R3 2.05642 0.00028 -0.00027 0.00115 0.00089 2.05730 R4 2.86797 0.00003 -0.00057 0.00106 0.00049 2.86847 R5 2.06366 -0.00001 -0.00030 0.00055 0.00025 2.06392 R6 2.88143 0.00009 -0.00014 0.00032 0.00018 2.88161 R7 2.69434 0.00063 0.00009 0.00101 0.00110 2.69544 R8 2.06183 0.00008 -0.00026 0.00068 0.00043 2.06226 R9 2.06394 0.00015 -0.00018 0.00068 0.00050 2.06444 R10 2.86381 -0.00004 -0.00027 0.00022 -0.00005 2.86376 R11 2.05887 0.00017 -0.00033 0.00104 0.00071 2.05958 R12 2.85989 0.00005 -0.00054 0.00108 0.00054 2.86043 R13 2.76045 -0.00002 0.00017 -0.00043 -0.00026 2.76019 R14 2.05946 0.00012 -0.00023 0.00072 0.00049 2.05995 R15 2.05867 0.00015 -0.00020 0.00073 0.00053 2.05920 R16 2.05596 0.00015 -0.00019 0.00070 0.00051 2.05648 R17 2.68969 0.00033 0.00116 -0.00164 -0.00048 2.68922 R18 1.81664 0.00075 -0.00041 0.00192 0.00151 1.81815 R19 2.45363 0.00117 0.00008 0.00137 0.00145 2.45508 A1 1.89837 0.00002 0.00006 0.00003 0.00009 1.89846 A2 1.87182 -0.00010 0.00028 -0.00146 -0.00119 1.87064 A3 1.93531 -0.00012 -0.00008 -0.00078 -0.00087 1.93444 A4 1.90253 -0.00007 0.00011 -0.00005 0.00006 1.90259 A5 1.93368 0.00008 -0.00024 0.00115 0.00091 1.93459 A6 1.92074 0.00018 -0.00010 0.00103 0.00093 1.92167 A7 1.91924 -0.00003 0.00013 -0.00059 -0.00046 1.91879 A8 1.99175 -0.00018 -0.00003 -0.00101 -0.00104 1.99071 A9 1.95012 0.00013 -0.00018 0.00076 0.00058 1.95069 A10 1.91383 0.00014 -0.00004 0.00094 0.00090 1.91473 A11 1.88370 -0.00001 -0.00040 0.00145 0.00105 1.88475 A12 1.79953 -0.00002 0.00050 -0.00141 -0.00091 1.79863 A13 1.89958 -0.00005 -0.00006 0.00011 0.00005 1.89963 A14 1.90093 0.00005 0.00003 -0.00017 -0.00014 1.90079 A15 2.00507 -0.00007 -0.00007 -0.00044 -0.00050 2.00457 A16 1.86838 0.00000 0.00017 -0.00007 0.00010 1.86848 A17 1.90709 0.00013 -0.00028 0.00183 0.00155 1.90864 A18 1.87807 -0.00005 0.00023 -0.00126 -0.00103 1.87704 A19 1.94906 0.00000 0.00014 -0.00014 0.00000 1.94906 A20 1.97685 0.00006 0.00017 -0.00032 -0.00016 1.97669 A21 1.85550 -0.00010 0.00003 -0.00095 -0.00092 1.85459 A22 1.92645 -0.00002 0.00012 0.00001 0.00013 1.92657 A23 1.84319 0.00006 -0.00029 0.00128 0.00099 1.84418 A24 1.90609 0.00000 -0.00021 0.00022 0.00000 1.90609 A25 1.93168 0.00001 -0.00017 0.00038 0.00021 1.93189 A26 1.91512 -0.00005 -0.00008 -0.00008 -0.00017 1.91495 A27 1.92370 -0.00005 -0.00004 -0.00027 -0.00031 1.92339 A28 1.89452 0.00003 0.00011 0.00001 0.00012 1.89464 A29 1.90377 0.00002 0.00011 -0.00015 -0.00004 1.90373 A30 1.89439 0.00005 0.00008 0.00011 0.00020 1.89459 A31 1.88760 0.00112 0.00004 0.00292 0.00296 1.89056 A32 1.77136 0.00064 -0.00007 0.00278 0.00270 1.77407 A33 1.95708 -0.00070 -0.00022 -0.00224 -0.00246 1.95462 D1 -0.95304 0.00002 -0.00058 -0.00148 -0.00206 -0.95510 D2 1.20579 0.00004 -0.00055 -0.00144 -0.00200 1.20380 D3 -3.04439 -0.00002 -0.00006 -0.00340 -0.00345 -3.04785 D4 -3.06278 0.00002 -0.00044 -0.00177 -0.00221 -3.06499 D5 -0.90395 0.00004 -0.00041 -0.00173 -0.00214 -0.90609 D6 1.12905 -0.00003 0.00009 -0.00369 -0.00360 1.12545 D7 1.11509 -0.00006 -0.00036 -0.00313 -0.00348 1.11161 D8 -3.00926 -0.00005 -0.00033 -0.00309 -0.00342 -3.01268 D9 -0.97627 -0.00011 0.00017 -0.00504 -0.00487 -0.98114 D10 3.13094 0.00003 -0.00195 0.01080 0.00885 3.13979 D11 1.09964 0.00003 -0.00213 0.01091 0.00878 1.10842 D12 -1.00795 0.00011 -0.00241 0.01297 0.01056 -0.99739 D13 -0.99050 -0.00004 -0.00183 0.01001 0.00819 -0.98232 D14 -3.02181 -0.00004 -0.00201 0.01013 0.00812 -3.01369 D15 1.15380 0.00004 -0.00229 0.01219 0.00990 1.16370 D16 1.01237 -0.00001 -0.00205 0.01136 0.00931 1.02168 D17 -1.01894 -0.00001 -0.00223 0.01148 0.00924 -1.00969 D18 -3.12652 0.00007 -0.00251 0.01354 0.01102 -3.11549 D19 1.24363 0.00008 -0.00028 0.00181 0.00153 1.24517 D20 -0.86851 0.00005 -0.00007 0.00112 0.00105 -0.86746 D21 -2.89300 -0.00009 -0.00010 0.00012 0.00002 -2.89298 D22 0.96665 0.00002 -0.00174 0.00744 0.00570 0.97235 D23 -3.12859 0.00003 -0.00134 0.00708 0.00574 -3.12284 D24 -1.03533 0.00001 -0.00148 0.00653 0.00505 -1.03028 D25 3.10692 0.00001 -0.00209 0.00869 0.00660 3.11352 D26 -0.98832 0.00002 -0.00168 0.00833 0.00665 -0.98167 D27 1.10494 -0.00001 -0.00183 0.00778 0.00595 1.11089 D28 -1.15343 0.00004 -0.00191 0.00888 0.00697 -1.14646 D29 1.03452 0.00006 -0.00151 0.00852 0.00701 1.04153 D30 3.12778 0.00003 -0.00165 0.00797 0.00632 3.13410 D31 0.96913 -0.00003 -0.00036 0.00099 0.00063 0.96976 D32 -1.12127 -0.00003 -0.00034 0.00079 0.00046 -1.12082 D33 3.07664 -0.00003 -0.00036 0.00088 0.00051 3.07715 D34 -3.11401 0.00000 0.00005 0.00056 0.00061 -3.11341 D35 1.07877 -0.00001 0.00007 0.00036 0.00043 1.07920 D36 -1.00650 -0.00001 0.00004 0.00045 0.00049 -1.00601 D37 -1.09502 0.00006 -0.00036 0.00224 0.00188 -1.09314 D38 3.09777 0.00005 -0.00034 0.00204 0.00170 3.09947 D39 1.01249 0.00005 -0.00037 0.00213 0.00176 1.01425 D40 2.83407 -0.00001 -0.00027 0.00104 0.00077 2.83484 D41 0.76116 0.00001 -0.00030 0.00103 0.00073 0.76189 D42 -1.31049 0.00000 -0.00017 0.00020 0.00003 -1.31046 D43 -1.93720 -0.00026 -0.01609 -0.00626 -0.02235 -1.95955 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.035926 0.001800 NO RMS Displacement 0.009815 0.001200 NO Predicted change in Energy=-1.154289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458469 1.402610 1.573942 2 6 0 -1.287983 0.731727 1.351666 3 1 0 -1.345154 -0.027425 2.133965 4 1 0 -2.198153 1.328792 1.369716 5 6 0 -1.112307 0.089450 -0.012416 6 1 0 -0.978904 0.861588 -0.773244 7 6 0 0.037875 -0.909018 -0.085934 8 1 0 0.085631 -1.317810 -1.096649 9 1 0 -0.173690 -1.742933 0.587330 10 6 0 1.393536 -0.348041 0.293579 11 1 0 1.380954 0.096559 1.288576 12 6 0 2.512066 -1.361907 0.183234 13 1 0 2.547135 -1.789108 -0.819032 14 1 0 2.349510 -2.167974 0.898246 15 1 0 3.468534 -0.891699 0.403100 16 8 0 -2.245269 -0.696819 -0.376700 17 8 0 -3.325298 0.182862 -0.667957 18 1 0 -3.930447 -0.006303 0.055713 19 8 0 1.652202 0.755183 -0.628068 20 8 0 2.588999 1.543167 -0.192934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089763 0.000000 3 H 1.773368 1.091592 0.000000 4 H 1.753185 1.088679 1.775108 0.000000 5 C 2.160654 1.517927 2.162136 2.150656 0.000000 6 H 2.464313 2.151194 3.062082 2.509408 1.092177 7 C 2.888801 2.552770 2.760059 3.482317 1.524880 8 H 3.850816 3.475869 3.761530 4.278216 2.142661 9 H 3.308919 2.819539 2.589860 3.761127 2.144370 10 C 2.852023 3.078310 3.315153 4.107319 2.562085 11 H 2.273913 2.744202 2.856873 3.786158 2.812291 12 C 4.289604 4.493207 4.523753 5.552816 3.909066 13 H 4.994702 5.076876 5.193615 6.085202 4.191792 14 H 4.592427 4.673886 4.445165 5.755945 4.231955 15 H 4.696390 5.114660 5.187914 6.162489 4.703127 16 O 3.377168 2.438112 2.749861 2.674938 1.426368 17 O 3.838307 2.920750 3.437435 2.595327 2.309933 18 H 4.042856 3.034270 3.317125 2.551456 2.820589 19 O 3.118164 3.544656 4.150355 4.375546 2.909422 20 O 3.525433 4.251496 4.833092 5.040304 3.980647 6 7 8 9 10 6 H 0.000000 7 C 2.154362 0.000000 8 H 2.446957 1.091300 0.000000 9 H 3.046811 1.092455 1.756064 0.000000 10 C 2.868760 1.515435 2.140981 2.118540 0.000000 11 H 3.225724 2.168945 3.060653 2.508465 1.089884 12 C 4.248017 2.529661 2.743653 2.742583 1.513674 13 H 4.411489 2.758329 2.521546 3.063148 2.155311 14 H 4.801089 2.810203 3.134890 2.577570 2.142817 15 H 4.923159 3.465382 3.724895 3.744908 2.147830 16 O 2.046842 2.311345 2.517350 2.512995 3.716426 17 O 2.444856 3.583557 3.751031 3.900905 4.844977 18 H 3.186222 4.072166 4.379140 4.172735 5.340240 19 O 2.637255 2.381076 2.640267 3.324403 1.460632 20 O 3.678484 3.540183 3.907524 4.363453 2.289650 11 12 13 14 15 11 H 0.000000 12 C 2.151353 0.000000 13 H 3.059041 1.090077 0.000000 14 H 2.493706 1.089684 1.769644 0.000000 15 H 2.473603 1.088240 1.774239 1.768124 0.000000 16 O 4.068425 4.836125 4.935168 4.990168 5.770061 17 O 5.097477 6.098004 6.196528 6.338996 6.961177 18 H 5.453578 6.584824 6.775149 6.694815 7.459860 19 O 2.044721 2.424798 2.703847 3.370566 2.659810 20 O 2.397274 2.930337 3.390842 3.875642 2.656579 16 17 18 19 20 16 O 0.000000 17 O 1.423072 0.000000 18 H 1.871796 0.962126 0.000000 19 O 4.166746 5.010454 5.675684 0.000000 20 O 5.331178 6.087281 6.705659 1.299173 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.411315 -1.523248 1.463147 2 6 0 1.251627 -0.849059 1.299045 3 1 0 1.306545 -0.146701 2.132860 4 1 0 2.154454 -1.457334 1.287698 5 6 0 1.102731 -0.111676 -0.019363 6 1 0 0.971139 -0.827518 -0.833676 7 6 0 -0.034619 0.903864 -0.038664 8 1 0 -0.063327 1.382255 -1.019100 9 1 0 0.177077 1.686413 0.693634 10 6 0 -1.401937 0.335030 0.282915 11 1 0 -1.408592 -0.177550 1.244717 12 6 0 -2.506942 1.368083 0.228368 13 1 0 -2.522869 1.864093 -0.742193 14 1 0 -2.345160 2.120577 0.999724 15 1 0 -3.471820 0.895834 0.402311 16 8 0 2.249788 0.683636 -0.313069 17 8 0 3.323536 -0.187263 -0.650313 18 1 0 3.920548 -0.056303 0.092729 19 8 0 -1.660343 -0.698361 -0.716472 20 8 0 -2.612290 -1.502758 -0.349603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0341337 0.7811646 0.7161163 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 490.8563340410 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 = 490.8444023641 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004721 0.000554 0.000318 Ang= -0.55 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) = -497.865285944 A.U. after 14 cycles NFock= 14 Conv=0.66D-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 -0.000019041 0.000007239 -0.000043330 2 6 -0.000094015 -0.000045718 -0.000091089 3 1 -0.000009287 0.000037128 -0.000057100 4 1 -0.000005969 -0.000040335 -0.000008960 5 6 0.000087140 0.000207691 0.000191266 6 1 -0.000120965 -0.000077845 0.000072747 7 6 0.000077985 -0.000118582 -0.000077068 8 1 0.000016083 0.000008157 0.000094856 9 1 -0.000077742 0.000046902 0.000008622 10 6 0.000034673 -0.000132903 -0.000001134 11 1 -0.000001781 -0.000077261 -0.000126059 12 6 0.000015503 0.000020885 -0.000026610 13 1 -0.000018504 0.000048393 0.000046661 14 1 -0.000021011 0.000032619 -0.000018898 15 1 -0.000032896 -0.000000480 -0.000000471 16 8 0.000118721 -0.000294754 0.000073230 17 8 -0.000208145 0.000297688 -0.000030918 18 1 0.000148956 -0.000034545 -0.000027561 19 8 -0.000354186 -0.000304556 -0.000154227 20 8 0.000464481 0.000420277 0.000176042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464481 RMS 0.000139263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648812 RMS 0.000101028 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= -9.71D-06 DEPred=-1.15D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 8.4853D-01 1.2710D-01 Trust test= 8.41D-01 RLast= 4.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00370 0.00429 0.00459 0.00643 Eigenvalues --- 0.00658 0.01159 0.03304 0.03972 0.04055 Eigenvalues --- 0.04807 0.04944 0.05275 0.05571 0.05672 Eigenvalues --- 0.05684 0.05791 0.07666 0.07708 0.08656 Eigenvalues --- 0.12563 0.15886 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16093 0.16487 0.16841 0.17131 Eigenvalues --- 0.19290 0.19781 0.22263 0.25565 0.28486 Eigenvalues --- 0.29334 0.29906 0.30515 0.32075 0.33860 Eigenvalues --- 0.33979 0.34032 0.34068 0.34127 0.34148 Eigenvalues --- 0.34261 0.34318 0.34367 0.35364 0.36637 Eigenvalues --- 0.38387 0.43417 0.52262 0.58602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.63732778D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88466 0.11438 0.00096 Iteration 1 RMS(Cart)= 0.00357262 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 -0.00002 -0.00006 0.00011 0.00005 2.05940 R2 2.06281 -0.00007 -0.00006 -0.00001 -0.00008 2.06273 R3 2.05730 -0.00002 -0.00010 0.00021 0.00011 2.05741 R4 2.86847 -0.00018 -0.00006 -0.00039 -0.00045 2.86801 R5 2.06392 -0.00012 -0.00003 -0.00024 -0.00027 2.06365 R6 2.88161 0.00012 -0.00002 0.00045 0.00042 2.88203 R7 2.69544 -0.00003 -0.00013 0.00029 0.00017 2.69561 R8 2.06226 -0.00009 -0.00005 -0.00010 -0.00016 2.06210 R9 2.06444 -0.00002 -0.00006 0.00011 0.00005 2.06449 R10 2.86376 0.00005 0.00000 0.00016 0.00016 2.86392 R11 2.05958 -0.00015 -0.00008 -0.00017 -0.00025 2.05933 R12 2.86043 -0.00011 -0.00007 -0.00016 -0.00022 2.86021 R13 2.76019 0.00009 0.00003 0.00022 0.00025 2.76044 R14 2.05995 -0.00006 -0.00006 -0.00002 -0.00007 2.05987 R15 2.05920 -0.00003 -0.00006 0.00008 0.00002 2.05922 R16 2.05648 -0.00003 -0.00006 0.00008 0.00002 2.05649 R17 2.68922 0.00022 0.00006 0.00056 0.00062 2.68983 R18 1.81815 -0.00011 -0.00018 0.00027 0.00009 1.81824 R19 2.45508 0.00065 -0.00017 0.00139 0.00123 2.45631 A1 1.89846 0.00003 -0.00001 0.00034 0.00032 1.89878 A2 1.87064 0.00002 0.00014 -0.00023 -0.00009 1.87055 A3 1.93444 -0.00003 0.00010 -0.00035 -0.00025 1.93419 A4 1.90259 0.00000 -0.00001 -0.00006 -0.00007 1.90252 A5 1.93459 0.00000 -0.00011 0.00025 0.00014 1.93473 A6 1.92167 -0.00003 -0.00011 0.00005 -0.00006 1.92160 A7 1.91879 -0.00006 0.00005 -0.00034 -0.00029 1.91850 A8 1.99071 0.00018 0.00012 0.00083 0.00095 1.99165 A9 1.95069 -0.00010 -0.00007 -0.00052 -0.00059 1.95010 A10 1.91473 -0.00001 -0.00010 0.00088 0.00077 1.91551 A11 1.88475 0.00000 -0.00012 -0.00063 -0.00075 1.88399 A12 1.79863 -0.00002 0.00011 -0.00025 -0.00015 1.79848 A13 1.89963 -0.00003 -0.00001 0.00001 0.00000 1.89963 A14 1.90079 -0.00011 0.00002 -0.00073 -0.00071 1.90008 A15 2.00457 0.00016 0.00006 0.00055 0.00061 2.00518 A16 1.86848 0.00003 -0.00001 -0.00004 -0.00005 1.86843 A17 1.90864 -0.00007 -0.00018 0.00026 0.00008 1.90872 A18 1.87704 0.00000 0.00012 -0.00009 0.00003 1.87706 A19 1.94906 -0.00003 0.00000 -0.00032 -0.00032 1.94874 A20 1.97669 -0.00001 0.00002 0.00007 0.00008 1.97678 A21 1.85459 0.00010 0.00011 0.00046 0.00057 1.85515 A22 1.92657 0.00002 -0.00001 -0.00013 -0.00014 1.92643 A23 1.84418 -0.00002 -0.00012 0.00005 -0.00007 1.84411 A24 1.90609 -0.00005 0.00000 -0.00010 -0.00010 1.90599 A25 1.93189 -0.00003 -0.00003 -0.00013 -0.00016 1.93173 A26 1.91495 -0.00003 0.00002 -0.00021 -0.00019 1.91476 A27 1.92339 -0.00001 0.00004 -0.00012 -0.00008 1.92331 A28 1.89464 0.00003 -0.00001 0.00017 0.00016 1.89480 A29 1.90373 0.00002 0.00001 0.00010 0.00011 1.90384 A30 1.89459 0.00002 -0.00002 0.00019 0.00017 1.89476 A31 1.89056 -0.00037 -0.00034 -0.00038 -0.00073 1.88984 A32 1.77407 -0.00020 -0.00031 -0.00027 -0.00058 1.77349 A33 1.95462 0.00012 0.00028 -0.00029 -0.00001 1.95462 D1 -0.95510 -0.00004 0.00023 0.00065 0.00088 -0.95422 D2 1.20380 0.00004 0.00023 0.00214 0.00237 1.20617 D3 -3.04785 0.00006 0.00040 0.00200 0.00240 -3.04545 D4 -3.06499 -0.00006 0.00025 0.00029 0.00054 -3.06445 D5 -0.90609 0.00002 0.00024 0.00179 0.00203 -0.90406 D6 1.12545 0.00004 0.00042 0.00165 0.00206 1.12751 D7 1.11161 -0.00005 0.00040 0.00018 0.00058 1.11219 D8 -3.01268 0.00003 0.00039 0.00168 0.00207 -3.01061 D9 -0.98114 0.00006 0.00056 0.00153 0.00210 -0.97904 D10 3.13979 -0.00005 -0.00103 0.00207 0.00103 3.14082 D11 1.10842 -0.00001 -0.00103 0.00251 0.00148 1.10990 D12 -0.99739 -0.00004 -0.00123 0.00280 0.00157 -0.99582 D13 -0.98232 0.00001 -0.00096 0.00290 0.00195 -0.98037 D14 -3.01369 0.00005 -0.00095 0.00335 0.00240 -3.01129 D15 1.16370 0.00002 -0.00116 0.00364 0.00248 1.16618 D16 1.02168 -0.00001 -0.00109 0.00243 0.00134 1.02302 D17 -1.00969 0.00003 -0.00108 0.00287 0.00179 -1.00790 D18 -3.11549 0.00000 -0.00129 0.00316 0.00187 -3.11362 D19 1.24517 -0.00011 -0.00018 -0.00115 -0.00133 1.24383 D20 -0.86746 0.00003 -0.00012 0.00001 -0.00011 -0.86758 D21 -2.89298 0.00005 0.00000 -0.00060 -0.00060 -2.89358 D22 0.97235 0.00001 -0.00067 0.00478 0.00411 0.97646 D23 -3.12284 0.00000 -0.00067 0.00440 0.00373 -3.11911 D24 -1.03028 -0.00001 -0.00059 0.00462 0.00403 -1.02625 D25 3.11352 0.00003 -0.00077 0.00538 0.00461 3.11813 D26 -0.98167 0.00003 -0.00078 0.00501 0.00423 -0.97744 D27 1.11089 0.00002 -0.00070 0.00523 0.00453 1.11542 D28 -1.14646 0.00003 -0.00082 0.00542 0.00460 -1.14185 D29 1.04153 0.00002 -0.00082 0.00504 0.00423 1.04576 D30 3.13410 0.00002 -0.00074 0.00526 0.00452 3.13862 D31 0.96976 0.00004 -0.00007 0.00144 0.00137 0.97113 D32 -1.12082 0.00005 -0.00005 0.00144 0.00139 -1.11943 D33 3.07715 0.00004 -0.00006 0.00141 0.00135 3.07850 D34 -3.11341 0.00001 -0.00007 0.00097 0.00090 -3.11251 D35 1.07920 0.00001 -0.00005 0.00097 0.00092 1.08012 D36 -1.00601 0.00001 -0.00006 0.00093 0.00088 -1.00514 D37 -1.09314 -0.00004 -0.00022 0.00089 0.00067 -1.09247 D38 3.09947 -0.00003 -0.00020 0.00089 0.00069 3.10016 D39 1.01425 -0.00004 -0.00021 0.00086 0.00065 1.01490 D40 2.83484 0.00000 -0.00009 0.00031 0.00022 2.83506 D41 0.76189 0.00000 -0.00009 0.00043 0.00035 0.76224 D42 -1.31046 0.00001 0.00000 0.00061 0.00061 -1.30986 D43 -1.95955 0.00004 0.00248 -0.00007 0.00241 -1.95714 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.013117 0.001800 NO RMS Displacement 0.003573 0.001200 NO Predicted change in Energy=-1.837571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460607 1.407715 1.568964 2 6 0 -1.288730 0.734231 1.349260 3 1 0 -1.343898 -0.022811 2.133688 4 1 0 -2.200261 1.329355 1.366101 5 6 0 -1.112334 0.088799 -0.012973 6 1 0 -0.980454 0.859295 -0.775526 7 6 0 0.038083 -0.909849 -0.085014 8 1 0 0.086224 -1.319686 -1.095199 9 1 0 -0.174593 -1.742963 0.588935 10 6 0 1.393929 -0.349398 0.294963 11 1 0 1.381766 0.091962 1.291260 12 6 0 2.512734 -1.362376 0.180938 13 1 0 2.547934 -1.785671 -0.822937 14 1 0 2.350185 -2.171114 0.892943 15 1 0 3.468983 -0.892585 0.402685 16 8 0 -2.245347 -0.698558 -0.375089 17 8 0 -3.325606 0.181235 -0.666757 18 1 0 -3.928888 -0.005487 0.059165 19 8 0 1.652005 0.756972 -0.623280 20 8 0 2.589642 1.543835 -0.185993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089788 0.000000 3 H 1.773562 1.091552 0.000000 4 H 1.753194 1.088736 1.775079 0.000000 5 C 2.160281 1.517688 2.161998 2.150444 0.000000 6 H 2.463258 2.150672 3.061655 2.509073 1.092036 7 C 2.890578 2.553541 2.760316 3.482808 1.525105 8 H 3.851689 3.476269 3.762026 4.278251 2.142798 9 H 3.311954 2.820618 2.590842 3.761179 2.144063 10 C 2.854791 3.079358 3.314100 4.108984 2.562848 11 H 2.280936 2.747257 2.855189 3.790470 2.814528 12 C 4.294273 4.495760 4.525624 5.555389 3.909556 13 H 4.997022 5.078221 5.195735 6.086102 4.191329 14 H 4.600607 4.678778 4.449821 5.760532 4.232839 15 H 4.700348 5.116480 5.188131 6.164862 4.703653 16 O 3.376541 2.437495 2.750129 2.673239 1.426457 17 O 3.835481 2.918731 3.436756 2.591735 2.309664 18 H 4.038020 3.030175 3.314532 2.545199 2.819055 19 O 3.113283 3.541095 4.145404 4.373239 2.908694 20 O 3.521708 4.249027 4.827840 5.039660 3.981418 6 7 8 9 10 6 H 0.000000 7 C 2.155016 0.000000 8 H 2.447029 1.091218 0.000000 9 H 3.046788 1.092483 1.755988 0.000000 10 C 2.871338 1.515522 2.141051 2.118656 0.000000 11 H 3.231175 2.168695 3.060452 2.506485 1.089749 12 C 4.248884 2.529705 2.741952 2.744637 1.513556 13 H 4.409945 2.758794 2.520176 3.067141 2.155066 14 H 4.802117 2.809450 3.131000 2.578806 2.142582 15 H 4.924912 3.465433 3.724128 3.746128 2.147675 16 O 2.046267 2.311458 2.518051 2.511603 3.716882 17 O 2.443631 3.583753 3.751920 3.899767 4.845666 18 H 3.183994 4.071304 4.379589 4.170637 5.339125 19 O 2.638843 2.381757 2.643272 3.324997 1.460763 20 O 3.682626 3.541358 3.910692 4.364006 2.290279 11 12 13 14 15 11 H 0.000000 12 C 2.151046 0.000000 13 H 3.058640 1.090038 0.000000 14 H 2.493593 1.089692 1.769721 0.000000 15 H 2.472928 1.088250 1.774283 1.768247 0.000000 16 O 4.069102 4.836233 4.935375 4.989513 5.770281 17 O 5.099132 6.098158 6.196094 6.338833 6.961554 18 H 5.452578 6.584107 6.774687 6.694168 7.458783 19 O 2.044683 2.424718 2.703255 3.370471 2.659897 20 O 2.397744 2.930293 3.390139 3.875860 2.656299 16 17 18 19 20 16 O 0.000000 17 O 1.423399 0.000000 18 H 1.871693 0.962173 0.000000 19 O 4.167676 5.010985 5.673927 0.000000 20 O 5.333030 6.089168 6.704606 1.299821 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.412599 -1.533558 1.451154 2 6 0 1.251727 -0.856528 1.292621 3 1 0 1.304407 -0.159507 2.130995 4 1 0 2.155825 -1.462951 1.278337 5 6 0 1.102812 -0.111215 -0.021041 6 1 0 0.972956 -0.822264 -0.839632 7 6 0 -0.034561 0.904717 -0.035554 8 1 0 -0.063150 1.387751 -1.013623 9 1 0 0.178106 1.683640 0.700361 10 6 0 -1.402318 0.335493 0.283869 11 1 0 -1.409871 -0.177501 1.245291 12 6 0 -2.507304 1.368374 0.228968 13 1 0 -2.522887 1.864202 -0.741648 14 1 0 -2.345597 2.120854 1.000366 15 1 0 -3.472161 0.895974 0.402685 16 8 0 2.250195 0.685850 -0.309100 17 8 0 3.324120 -0.184116 -0.649553 18 1 0 3.918935 -0.058618 0.096250 19 8 0 -1.660049 -0.697526 -0.716268 20 8 0 -2.613178 -1.502092 -0.350543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0356696 0.7812882 0.7157061 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 490.8329627985 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 = 490.8210287961 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001472 0.000022 0.000006 Ang= -0.17 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) = -497.865287854 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.000000737 -0.000021373 -0.000005202 2 6 0.000022801 0.000005615 0.000006811 3 1 0.000004102 0.000029540 -0.000025429 4 1 0.000041668 -0.000055372 -0.000022456 5 6 0.000018252 0.000103399 0.000093406 6 1 0.000000764 -0.000039266 0.000016012 7 6 0.000015760 0.000002912 -0.000053060 8 1 -0.000008994 0.000006106 0.000041697 9 1 -0.000020003 0.000045244 0.000001480 10 6 0.000009690 -0.000004795 -0.000009132 11 1 -0.000029202 -0.000007471 -0.000032791 12 6 0.000012772 -0.000002178 -0.000003620 13 1 -0.000004572 0.000023392 0.000032573 14 1 0.000002278 0.000022541 -0.000030157 15 1 -0.000037571 -0.000018769 -0.000002720 16 8 -0.000011374 -0.000160867 0.000007325 17 8 -0.000137121 0.000074864 0.000057274 18 1 0.000121195 -0.000000040 -0.000098202 19 8 -0.000006113 -0.000011715 0.000023134 20 8 0.000006403 0.000008232 0.000003057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160867 RMS 0.000045267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151393 RMS 0.000031688 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= -1.91D-06 DEPred=-1.84D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7588D-02 Trust test= 1.04D+00 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00362 0.00426 0.00459 0.00643 Eigenvalues --- 0.00655 0.01180 0.03223 0.03971 0.04164 Eigenvalues --- 0.04806 0.04970 0.05259 0.05570 0.05674 Eigenvalues --- 0.05698 0.05792 0.07649 0.07996 0.08603 Eigenvalues --- 0.12548 0.15896 0.15966 0.16000 0.16000 Eigenvalues --- 0.16010 0.16079 0.16493 0.16544 0.17296 Eigenvalues --- 0.19316 0.20171 0.22771 0.25109 0.27734 Eigenvalues --- 0.29457 0.29831 0.30581 0.32132 0.33898 Eigenvalues --- 0.33988 0.34044 0.34069 0.34131 0.34148 Eigenvalues --- 0.34294 0.34360 0.34455 0.35339 0.36195 Eigenvalues --- 0.38756 0.43077 0.54077 0.60085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.91087401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12036 -0.11184 -0.01297 0.00444 Iteration 1 RMS(Cart)= 0.00264588 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00001 0.00000 -0.00001 0.00000 2.05940 R2 2.06273 -0.00004 -0.00001 -0.00009 -0.00010 2.06263 R3 2.05741 -0.00007 0.00001 -0.00015 -0.00014 2.05728 R4 2.86801 -0.00007 -0.00007 -0.00019 -0.00026 2.86776 R5 2.06365 -0.00004 -0.00004 -0.00010 -0.00014 2.06351 R6 2.88203 -0.00008 0.00005 -0.00023 -0.00018 2.88185 R7 2.69561 0.00008 0.00003 0.00028 0.00031 2.69593 R8 2.06210 -0.00004 -0.00002 -0.00010 -0.00013 2.06198 R9 2.06449 -0.00003 0.00001 -0.00006 -0.00005 2.06444 R10 2.86392 -0.00004 0.00001 -0.00009 -0.00008 2.86384 R11 2.05933 -0.00003 -0.00003 -0.00007 -0.00011 2.05922 R12 2.86021 -0.00004 -0.00004 -0.00006 -0.00010 2.86011 R13 2.76044 -0.00002 0.00003 -0.00004 -0.00001 2.76043 R14 2.05987 -0.00004 -0.00001 -0.00009 -0.00010 2.05977 R15 2.05922 -0.00004 0.00000 -0.00007 -0.00007 2.05915 R16 2.05649 -0.00004 0.00000 -0.00010 -0.00009 2.05640 R17 2.68983 0.00007 0.00010 0.00019 0.00029 2.69013 R18 1.81824 -0.00015 0.00001 -0.00022 -0.00021 1.81803 R19 2.45631 0.00001 0.00016 0.00015 0.00032 2.45662 A1 1.89878 0.00000 0.00004 0.00001 0.00005 1.89883 A2 1.87055 0.00003 -0.00001 0.00015 0.00014 1.87069 A3 1.93419 -0.00001 -0.00004 -0.00004 -0.00008 1.93411 A4 1.90252 0.00001 0.00000 0.00000 0.00000 1.90252 A5 1.93473 0.00001 0.00002 0.00012 0.00013 1.93486 A6 1.92160 -0.00004 0.00000 -0.00024 -0.00024 1.92136 A7 1.91850 0.00001 -0.00003 0.00005 0.00002 1.91852 A8 1.99165 -0.00004 0.00010 -0.00018 -0.00008 1.99158 A9 1.95010 0.00005 -0.00007 0.00041 0.00034 1.95044 A10 1.91551 0.00000 0.00010 -0.00012 -0.00002 1.91549 A11 1.88399 -0.00001 -0.00009 -0.00004 -0.00013 1.88386 A12 1.79848 -0.00001 -0.00001 -0.00013 -0.00014 1.79834 A13 1.89963 0.00001 0.00000 0.00024 0.00024 1.89986 A14 1.90008 -0.00002 -0.00009 -0.00051 -0.00060 1.89948 A15 2.00518 -0.00003 0.00007 -0.00013 -0.00007 2.00511 A16 1.86843 0.00000 0.00000 0.00010 0.00010 1.86854 A17 1.90872 0.00002 0.00001 0.00046 0.00048 1.90920 A18 1.87706 0.00001 0.00000 -0.00015 -0.00015 1.87691 A19 1.94874 -0.00003 -0.00003 -0.00042 -0.00046 1.94829 A20 1.97678 -0.00001 0.00001 0.00002 0.00003 1.97681 A21 1.85515 0.00002 0.00006 0.00024 0.00030 1.85545 A22 1.92643 0.00002 -0.00001 0.00015 0.00014 1.92657 A23 1.84411 -0.00001 -0.00001 -0.00007 -0.00008 1.84403 A24 1.90599 -0.00001 -0.00002 0.00010 0.00008 1.90606 A25 1.93173 -0.00001 -0.00002 -0.00008 -0.00010 1.93163 A26 1.91476 0.00000 -0.00003 0.00001 -0.00002 1.91474 A27 1.92331 0.00000 -0.00001 0.00003 0.00002 1.92333 A28 1.89480 0.00000 0.00002 -0.00001 0.00002 1.89481 A29 1.90384 0.00000 0.00002 0.00003 0.00004 1.90388 A30 1.89476 0.00000 0.00002 0.00002 0.00005 1.89481 A31 1.88984 -0.00009 -0.00006 -0.00024 -0.00030 1.88953 A32 1.77349 -0.00008 -0.00005 -0.00037 -0.00042 1.77306 A33 1.95462 0.00000 -0.00003 0.00003 0.00000 1.95461 D1 -0.95422 0.00001 0.00007 0.00045 0.00052 -0.95370 D2 1.20617 0.00000 0.00025 0.00020 0.00045 1.20662 D3 -3.04545 -0.00001 0.00026 0.00020 0.00046 -3.04499 D4 -3.06445 0.00001 0.00003 0.00038 0.00042 -3.06403 D5 -0.90406 0.00000 0.00022 0.00013 0.00035 -0.90371 D6 1.12751 -0.00001 0.00022 0.00014 0.00036 1.12787 D7 1.11219 0.00002 0.00003 0.00046 0.00049 1.11268 D8 -3.01061 0.00000 0.00021 0.00021 0.00043 -3.01019 D9 -0.97904 -0.00001 0.00022 0.00022 0.00043 -0.97861 D10 3.14082 0.00001 0.00014 0.00220 0.00234 -3.14002 D11 1.10990 0.00001 0.00019 0.00223 0.00242 1.11232 D12 -0.99582 0.00003 0.00021 0.00289 0.00310 -0.99271 D13 -0.98037 0.00000 0.00025 0.00204 0.00230 -0.97807 D14 -3.01129 0.00000 0.00030 0.00207 0.00237 -3.00891 D15 1.16618 0.00002 0.00032 0.00274 0.00306 1.16924 D16 1.02302 -0.00002 0.00018 0.00188 0.00207 1.02509 D17 -1.00790 -0.00002 0.00023 0.00191 0.00214 -1.00576 D18 -3.11362 0.00000 0.00025 0.00258 0.00283 -3.11079 D19 1.24383 0.00003 -0.00016 0.00126 0.00110 1.24494 D20 -0.86758 0.00000 -0.00001 0.00097 0.00096 -0.86661 D21 -2.89358 0.00000 -0.00008 0.00118 0.00111 -2.89248 D22 0.97646 -0.00001 0.00049 0.00119 0.00168 0.97814 D23 -3.11911 -0.00001 0.00046 0.00106 0.00152 -3.11760 D24 -1.02625 -0.00001 0.00049 0.00134 0.00183 -1.02442 D25 3.11813 0.00000 0.00055 0.00176 0.00231 3.12044 D26 -0.97744 0.00000 0.00052 0.00163 0.00215 -0.97529 D27 1.11542 0.00001 0.00054 0.00192 0.00246 1.11788 D28 -1.14185 0.00002 0.00056 0.00204 0.00260 -1.13925 D29 1.04576 0.00002 0.00053 0.00191 0.00244 1.04820 D30 3.13862 0.00003 0.00055 0.00220 0.00275 3.14137 D31 0.97113 0.00002 0.00016 0.00135 0.00151 0.97264 D32 -1.11943 0.00002 0.00016 0.00140 0.00156 -1.11787 D33 3.07850 0.00002 0.00016 0.00135 0.00151 3.08001 D34 -3.11251 0.00000 0.00011 0.00092 0.00103 -3.11148 D35 1.08012 0.00000 0.00012 0.00097 0.00109 1.08121 D36 -1.00514 0.00000 0.00011 0.00092 0.00103 -1.00410 D37 -1.09247 0.00000 0.00009 0.00097 0.00106 -1.09141 D38 3.10016 0.00000 0.00009 0.00103 0.00112 3.10128 D39 1.01490 0.00000 0.00008 0.00098 0.00106 1.01597 D40 2.83506 -0.00001 0.00003 -0.00025 -0.00023 2.83484 D41 0.76224 0.00001 0.00004 0.00015 0.00019 0.76243 D42 -1.30986 -0.00001 0.00007 -0.00004 0.00003 -1.30983 D43 -1.95714 0.00000 -0.00035 -0.00017 -0.00052 -1.95767 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010354 0.001800 NO RMS Displacement 0.002646 0.001200 NO Predicted change in Energy=-3.395848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458830 1.410288 1.564685 2 6 0 -1.287010 0.736001 1.347686 3 1 0 -1.340624 -0.019458 2.133672 4 1 0 -2.198784 1.330618 1.364654 5 6 0 -1.112551 0.088160 -0.013502 6 1 0 -0.981793 0.857209 -0.777600 7 6 0 0.037807 -0.910428 -0.085280 8 1 0 0.086285 -1.320487 -1.095286 9 1 0 -0.175552 -1.743212 0.588820 10 6 0 1.393350 -0.350127 0.295828 11 1 0 1.380479 0.089129 1.292984 12 6 0 2.512574 -1.362369 0.180079 13 1 0 2.548938 -1.782626 -0.824971 14 1 0 2.349461 -2.173233 0.889472 15 1 0 3.468388 -0.892957 0.404247 16 8 0 -2.245939 -0.700160 -0.372994 17 8 0 -3.326190 0.179370 -0.666238 18 1 0 -3.928994 -0.005958 0.060290 19 8 0 1.651245 0.758362 -0.619899 20 8 0 2.588508 1.544778 -0.180514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089786 0.000000 3 H 1.773550 1.091497 0.000000 4 H 1.753225 1.088664 1.774974 0.000000 5 C 2.160103 1.517552 2.161933 2.150097 0.000000 6 H 2.462862 2.150509 3.061504 2.508871 1.091961 7 C 2.890460 2.553284 2.760009 3.482375 1.525010 8 H 3.850939 3.476089 3.762301 4.277990 2.142837 9 H 3.313174 2.820942 2.591387 3.760826 2.143521 10 C 2.853004 3.077403 3.310835 4.107398 2.562678 11 H 2.280864 2.745347 2.850079 3.789136 2.814623 12 C 4.293484 4.494808 4.524055 5.554484 3.909353 13 H 4.995180 5.077245 5.195288 6.085031 4.191041 14 H 4.602612 4.679479 4.450114 5.761016 4.232587 15 H 4.698360 5.114429 5.184641 6.163075 4.703414 16 O 3.376737 2.437794 2.750695 2.673145 1.426623 17 O 3.835875 2.919586 3.438241 2.592478 2.309672 18 H 4.038688 3.031167 3.316437 2.545865 2.818982 19 O 3.106419 3.536274 4.139860 4.369056 2.907827 20 O 3.514268 4.243720 4.820827 5.035034 3.980887 6 7 8 9 10 6 H 0.000000 7 C 2.154863 0.000000 8 H 2.446237 1.091151 0.000000 9 H 3.046197 1.092456 1.755980 0.000000 10 C 2.872492 1.515479 2.141312 2.118486 0.000000 11 H 3.233820 2.168293 3.060358 2.504906 1.089694 12 C 4.249032 2.529652 2.741384 2.745566 1.513504 13 H 4.408745 2.759284 2.520179 3.069724 2.154908 14 H 4.802079 2.808659 3.128643 2.578954 2.142494 15 H 4.925845 3.465375 3.724245 3.746371 2.147603 16 O 2.046258 2.311383 2.519083 2.509890 3.716756 17 O 2.442963 3.583525 3.752152 3.898463 4.845617 18 H 3.183255 4.071212 4.380161 4.169619 5.338659 19 O 2.639608 2.381987 2.645129 3.325065 1.460757 20 O 3.684605 3.541636 3.912502 4.363803 2.290408 11 12 13 14 15 11 H 0.000000 12 C 2.151057 0.000000 13 H 3.058512 1.089983 0.000000 14 H 2.494000 1.089654 1.769655 0.000000 15 H 2.472592 1.088200 1.774225 1.768204 0.000000 16 O 4.068092 4.836100 4.936281 4.988133 5.770165 17 O 5.098964 6.097900 6.196108 6.337823 6.961474 18 H 5.451521 6.583920 6.775238 6.693551 7.458306 19 O 2.044580 2.424737 2.702688 3.370453 2.660401 20 O 2.397800 2.930409 3.389470 3.876290 2.656819 16 17 18 19 20 16 O 0.000000 17 O 1.423555 0.000000 18 H 1.871450 0.962062 0.000000 19 O 4.168489 5.011212 5.673264 0.000000 20 O 5.333730 6.089657 6.703776 1.299989 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.409248 -1.539867 1.441819 2 6 0 1.248767 -0.862178 1.288262 3 1 0 1.299737 -0.169097 2.129931 4 1 0 2.152862 -1.468451 1.272967 5 6 0 1.102759 -0.110998 -0.022225 6 1 0 0.974164 -0.818258 -0.844190 7 6 0 -0.034122 0.905372 -0.034319 8 1 0 -0.062365 1.391241 -1.010918 9 1 0 0.179193 1.681885 0.703912 10 6 0 -1.401988 0.335938 0.284058 11 1 0 -1.409507 -0.177596 1.245130 12 6 0 -2.506912 1.368833 0.229598 13 1 0 -2.522994 1.864333 -0.741115 14 1 0 -2.344634 2.121491 1.000647 15 1 0 -3.471649 0.896569 0.404032 16 8 0 2.250968 0.687103 -0.304900 17 8 0 3.324709 -0.182026 -0.648705 18 1 0 3.918709 -0.060202 0.098212 19 8 0 -1.659551 -0.696602 -0.716609 20 8 0 -2.612851 -1.501455 -0.351368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0366918 0.7816549 0.7156481 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 490.8612996344 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 = 490.8493620117 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001079 0.000137 0.000084 Ang= -0.12 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) = -497.865288144 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.000013284 -0.000014780 -0.000004381 2 6 -0.000011503 0.000017512 0.000006539 3 1 0.000003364 0.000004688 -0.000000276 4 1 0.000002909 -0.000017205 0.000000119 5 6 0.000006047 0.000015804 -0.000006145 6 1 -0.000005693 -0.000006806 -0.000005140 7 6 0.000012428 0.000001706 -0.000018557 8 1 -0.000001055 -0.000000495 0.000008348 9 1 0.000011585 0.000002314 0.000001760 10 6 0.000014878 0.000006806 -0.000001259 11 1 -0.000004236 0.000001026 0.000002808 12 6 0.000002716 0.000014854 0.000002302 13 1 0.000000682 0.000004132 0.000002474 14 1 0.000001771 0.000004151 -0.000012649 15 1 -0.000005976 -0.000008693 -0.000002294 16 8 0.000014688 -0.000004144 0.000018699 17 8 -0.000031532 0.000008611 0.000032796 18 1 0.000023422 0.000005672 -0.000032481 19 8 0.000086082 0.000059999 0.000045759 20 8 -0.000107294 -0.000095150 -0.000038421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107294 RMS 0.000026688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147846 RMS 0.000018090 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= -2.90D-07 DEPred=-3.40D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00348 0.00423 0.00456 0.00638 Eigenvalues --- 0.00650 0.01179 0.03194 0.03990 0.04191 Eigenvalues --- 0.04809 0.05023 0.05254 0.05568 0.05674 Eigenvalues --- 0.05698 0.05788 0.07618 0.08035 0.08710 Eigenvalues --- 0.12622 0.15795 0.15943 0.16000 0.16005 Eigenvalues --- 0.16009 0.16158 0.16476 0.16729 0.17813 Eigenvalues --- 0.19369 0.20257 0.23108 0.24353 0.28215 Eigenvalues --- 0.29716 0.29988 0.30733 0.32189 0.33894 Eigenvalues --- 0.33989 0.34060 0.34114 0.34140 0.34188 Eigenvalues --- 0.34306 0.34364 0.34494 0.35101 0.35619 Eigenvalues --- 0.39235 0.43723 0.52723 0.66547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.53914363D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05248 -0.02128 -0.03540 -0.00147 0.00568 Iteration 1 RMS(Cart)= 0.00107584 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00002 -0.00001 -0.00004 -0.00005 2.05935 R2 2.06263 0.00000 -0.00002 -0.00001 -0.00003 2.06261 R3 2.05728 -0.00001 -0.00002 -0.00003 -0.00004 2.05723 R4 2.86776 0.00000 -0.00005 0.00001 -0.00004 2.86772 R5 2.06351 0.00000 -0.00003 0.00000 -0.00003 2.06348 R6 2.88185 0.00002 0.00000 0.00006 0.00005 2.88190 R7 2.69593 -0.00002 0.00002 -0.00001 0.00001 2.69594 R8 2.06198 -0.00001 -0.00002 -0.00002 -0.00004 2.06193 R9 2.06444 0.00000 -0.00001 0.00000 -0.00001 2.06443 R10 2.86384 -0.00002 -0.00001 -0.00005 -0.00006 2.86378 R11 2.05922 0.00000 -0.00003 0.00002 0.00000 2.05922 R12 2.86011 -0.00001 -0.00003 0.00000 -0.00004 2.86007 R13 2.76043 -0.00004 0.00001 -0.00013 -0.00011 2.76032 R14 2.05977 0.00000 -0.00002 -0.00001 -0.00003 2.05974 R15 2.05915 -0.00001 -0.00001 -0.00002 -0.00004 2.05911 R16 2.05640 -0.00001 -0.00001 -0.00003 -0.00004 2.05636 R17 2.69013 0.00002 0.00008 -0.00001 0.00007 2.69020 R18 1.81803 -0.00004 -0.00003 -0.00007 -0.00010 1.81793 R19 2.45662 -0.00015 0.00005 -0.00021 -0.00016 2.45646 A1 1.89883 0.00000 0.00001 -0.00002 0.00000 1.89883 A2 1.87069 0.00001 0.00002 0.00006 0.00008 1.87077 A3 1.93411 0.00000 -0.00001 -0.00001 -0.00002 1.93409 A4 1.90252 0.00000 0.00000 -0.00004 -0.00004 1.90248 A5 1.93486 0.00000 0.00000 0.00005 0.00005 1.93492 A6 1.92136 -0.00001 -0.00002 -0.00005 -0.00007 1.92129 A7 1.91852 0.00000 0.00000 0.00006 0.00006 1.91858 A8 1.99158 0.00002 0.00003 0.00009 0.00012 1.99170 A9 1.95044 -0.00002 -0.00001 -0.00011 -0.00012 1.95032 A10 1.91549 -0.00001 0.00002 0.00004 0.00005 1.91554 A11 1.88386 0.00000 -0.00005 -0.00007 -0.00012 1.88374 A12 1.79834 0.00001 0.00001 -0.00002 -0.00001 1.79833 A13 1.89986 0.00000 0.00001 0.00004 0.00005 1.89991 A14 1.89948 0.00001 -0.00005 -0.00001 -0.00006 1.89942 A15 2.00511 0.00001 0.00002 0.00003 0.00005 2.00516 A16 1.86854 0.00000 0.00001 -0.00001 0.00000 1.86854 A17 1.90920 0.00000 0.00001 0.00012 0.00013 1.90932 A18 1.87691 -0.00001 0.00001 -0.00016 -0.00016 1.87675 A19 1.94829 0.00000 -0.00003 -0.00009 -0.00012 1.94817 A20 1.97681 0.00001 0.00001 0.00001 0.00002 1.97682 A21 1.85545 -0.00001 0.00004 -0.00005 -0.00002 1.85544 A22 1.92657 0.00000 0.00001 0.00009 0.00010 1.92667 A23 1.84403 0.00000 -0.00002 0.00006 0.00004 1.84407 A24 1.90606 0.00000 -0.00001 -0.00002 -0.00003 1.90603 A25 1.93163 0.00000 -0.00002 -0.00003 -0.00005 1.93158 A26 1.91474 0.00000 -0.00001 0.00002 0.00001 1.91476 A27 1.92333 0.00001 0.00000 0.00007 0.00007 1.92340 A28 1.89481 0.00000 0.00001 -0.00004 -0.00003 1.89478 A29 1.90388 0.00000 0.00001 -0.00002 -0.00001 1.90388 A30 1.89481 0.00000 0.00001 0.00000 0.00001 1.89482 A31 1.88953 -0.00002 -0.00005 -0.00008 -0.00013 1.88941 A32 1.77306 0.00000 -0.00005 0.00002 -0.00003 1.77303 A33 1.95461 -0.00003 0.00000 -0.00013 -0.00013 1.95448 D1 -0.95370 0.00000 0.00004 0.00056 0.00060 -0.95309 D2 1.20662 0.00000 0.00009 0.00073 0.00081 1.20743 D3 -3.04499 0.00001 0.00011 0.00068 0.00079 -3.04420 D4 -3.06403 0.00000 0.00003 0.00055 0.00058 -3.06345 D5 -0.90371 0.00000 0.00008 0.00072 0.00079 -0.90292 D6 1.12787 0.00001 0.00010 0.00067 0.00077 1.12864 D7 1.11268 0.00000 0.00005 0.00060 0.00064 1.11332 D8 -3.01019 0.00001 0.00009 0.00076 0.00085 -3.00934 D9 -0.97861 0.00001 0.00011 0.00072 0.00083 -0.97778 D10 -3.14002 -0.00001 0.00005 0.00056 0.00061 -3.13941 D11 1.11232 -0.00001 0.00006 0.00056 0.00062 1.11294 D12 -0.99271 0.00000 0.00008 0.00076 0.00084 -0.99188 D13 -0.97807 0.00000 0.00008 0.00074 0.00082 -0.97725 D14 -3.00891 0.00000 0.00009 0.00073 0.00083 -3.00809 D15 1.16924 0.00001 0.00011 0.00094 0.00105 1.17029 D16 1.02509 0.00000 0.00004 0.00066 0.00069 1.02578 D17 -1.00576 0.00000 0.00005 0.00066 0.00070 -1.00505 D18 -3.11079 0.00001 0.00007 0.00086 0.00093 -3.10987 D19 1.24494 -0.00001 0.00000 0.00018 0.00018 1.24512 D20 -0.86661 0.00000 0.00004 0.00022 0.00026 -0.86635 D21 -2.89248 0.00001 0.00004 0.00022 0.00026 -2.89222 D22 0.97814 0.00000 0.00013 0.00076 0.00089 0.97903 D23 -3.11760 0.00001 0.00012 0.00082 0.00094 -3.11665 D24 -1.02442 0.00000 0.00015 0.00076 0.00091 -1.02352 D25 3.12044 0.00000 0.00016 0.00092 0.00108 3.12152 D26 -0.97529 0.00001 0.00016 0.00098 0.00113 -0.97416 D27 1.11788 0.00000 0.00018 0.00092 0.00110 1.11898 D28 -1.13925 0.00000 0.00018 0.00088 0.00106 -1.13819 D29 1.04820 0.00000 0.00018 0.00094 0.00111 1.04931 D30 3.14137 0.00000 0.00020 0.00088 0.00108 -3.14074 D31 0.97264 0.00000 0.00011 0.00056 0.00067 0.97330 D32 -1.11787 0.00000 0.00011 0.00062 0.00073 -1.11713 D33 3.08001 0.00000 0.00011 0.00056 0.00067 3.08068 D34 -3.11148 0.00000 0.00008 0.00052 0.00060 -3.11087 D35 1.08121 0.00000 0.00009 0.00058 0.00067 1.08188 D36 -1.00410 0.00000 0.00008 0.00053 0.00061 -1.00350 D37 -1.09141 0.00000 0.00006 0.00064 0.00069 -1.09071 D38 3.10128 0.00001 0.00006 0.00070 0.00076 3.10204 D39 1.01597 0.00001 0.00006 0.00064 0.00070 1.01666 D40 2.83484 0.00000 -0.00002 -0.00023 -0.00025 2.83458 D41 0.76243 0.00000 0.00001 -0.00014 -0.00013 0.76229 D42 -1.30983 0.00000 0.00001 -0.00027 -0.00026 -1.31008 D43 -1.95767 -0.00001 -0.00044 -0.00056 -0.00100 -1.95866 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003951 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-6.430169D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458879 1.411900 1.563048 2 6 0 -1.286674 0.736848 1.347102 3 1 0 -1.339306 -0.017957 2.133764 4 1 0 -2.198891 1.330742 1.364045 5 6 0 -1.112518 0.088031 -0.013634 6 1 0 -0.982148 0.856476 -0.778386 7 6 0 0.037816 -0.910650 -0.085128 8 1 0 0.086393 -1.320927 -1.095017 9 1 0 -0.175706 -1.743264 0.589122 10 6 0 1.393306 -0.350500 0.296269 11 1 0 1.380368 0.087939 1.293781 12 6 0 2.512650 -1.362469 0.179544 13 1 0 2.549338 -1.781356 -0.826050 14 1 0 2.349362 -2.174311 0.887748 15 1 0 3.468363 -0.893339 0.404631 16 8 0 -2.246049 -0.700545 -0.372144 17 8 0 -3.326226 0.178958 -0.665928 18 1 0 -3.929258 -0.006292 0.060362 19 8 0 1.650933 0.758704 -0.618572 20 8 0 2.587894 1.544912 -0.178424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089759 0.000000 3 H 1.773516 1.091484 0.000000 4 H 1.753234 1.088640 1.774921 0.000000 5 C 2.160047 1.517530 2.161941 2.150009 0.000000 6 H 2.462645 2.150522 3.061505 2.509064 1.091947 7 C 2.890922 2.553390 2.759864 3.482355 1.525038 8 H 3.851101 3.476160 3.762363 4.277950 2.142880 9 H 3.314179 2.821300 2.591635 3.760757 2.143495 10 C 2.853309 3.077152 3.309704 4.107383 2.562714 11 H 2.282150 2.745366 2.848405 3.789537 2.814927 12 C 4.294321 4.495017 4.523743 5.554732 3.909362 13 H 4.995403 5.077295 5.195347 6.085010 4.190920 14 H 4.604689 4.680450 4.450696 5.761846 4.232646 15 H 4.698861 5.114307 5.183616 6.163180 4.703457 16 O 3.376592 2.437685 2.750943 2.672585 1.426631 17 O 3.835383 2.919470 3.438736 2.591965 2.309602 18 H 4.038919 3.031700 3.317677 2.545863 2.819290 19 O 3.104423 3.534669 4.137643 4.367968 2.907304 20 O 3.511871 4.241753 4.817849 5.033724 3.980289 6 7 8 9 10 6 H 0.000000 7 C 2.154917 0.000000 8 H 2.446041 1.091129 0.000000 9 H 3.046157 1.092451 1.755958 0.000000 10 C 2.873057 1.515449 2.141361 2.118338 0.000000 11 H 3.235121 2.168183 3.060332 2.504240 1.089691 12 C 4.249113 2.529624 2.740977 2.745910 1.513485 13 H 4.408154 2.759500 2.520007 3.070836 2.154846 14 H 4.802149 2.808304 3.127403 2.578944 2.142470 15 H 4.926300 3.465375 3.724178 3.746419 2.147622 16 O 2.046165 2.311398 2.519465 2.509505 3.716748 17 O 2.442617 3.583483 3.752298 3.898187 4.845630 18 H 3.183288 4.071449 4.380481 4.169628 5.338896 19 O 2.639738 2.381902 2.645685 3.324903 1.460698 20 O 3.684983 3.541382 3.912886 4.363337 2.290187 11 12 13 14 15 11 H 0.000000 12 C 2.151109 0.000000 13 H 3.058503 1.089969 0.000000 14 H 2.494311 1.089634 1.769607 0.000000 15 H 2.472493 1.088179 1.774192 1.768178 0.000000 16 O 4.067913 4.836085 4.936590 4.987697 5.770187 17 O 5.099095 6.097811 6.196025 6.337514 6.961492 18 H 5.451818 6.584193 6.775602 6.693724 7.458563 19 O 2.044561 2.424649 2.702237 3.370368 2.660685 20 O 2.397556 2.930301 3.388947 3.876369 2.657113 16 17 18 19 20 16 O 0.000000 17 O 1.423593 0.000000 18 H 1.871427 0.962009 0.000000 19 O 4.168526 5.011034 5.673156 0.000000 20 O 5.333536 6.089360 6.703470 1.299903 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.408966 -1.542908 1.438075 2 6 0 1.248136 -0.864391 1.286480 3 1 0 1.297996 -0.172908 2.129512 4 1 0 2.152668 -1.469958 1.270710 5 6 0 1.102661 -0.110864 -0.022692 6 1 0 0.974579 -0.816589 -0.846036 7 6 0 -0.034168 0.905621 -0.033579 8 1 0 -0.062345 1.392749 -1.009528 9 1 0 0.179213 1.681151 0.705658 10 6 0 -1.402049 0.336012 0.284275 11 1 0 -1.409660 -0.177767 1.245212 12 6 0 -2.507044 1.368801 0.229759 13 1 0 -2.523294 1.864025 -0.741077 14 1 0 -2.344658 2.121689 1.000533 15 1 0 -3.471732 0.896588 0.404474 16 8 0 2.251067 0.687685 -0.303331 17 8 0 3.324771 -0.181036 -0.648441 18 1 0 3.918889 -0.060095 0.098459 19 8 0 -1.659241 -0.696229 -0.716709 20 8 0 -2.612328 -1.501301 -0.351699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0371876 0.7818248 0.7156508 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 490.8802493353 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 = 490.8683108354 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000439 0.000039 -0.000014 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) = -497.865288186 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.000002320 -0.000001662 0.000002965 2 6 0.000006272 0.000008661 0.000005996 3 1 0.000002182 -0.000004105 0.000003449 4 1 -0.000003984 -0.000003969 -0.000000687 5 6 -0.000007930 -0.000007924 -0.000011573 6 1 0.000006616 0.000001720 -0.000001823 7 6 -0.000008699 -0.000005882 0.000004773 8 1 -0.000001383 -0.000000231 -0.000004429 9 1 0.000001800 -0.000005385 -0.000000162 10 6 -0.000013362 0.000000966 -0.000009256 11 1 0.000000833 0.000005680 0.000004576 12 6 -0.000003125 0.000008602 0.000005048 13 1 0.000000460 0.000000272 -0.000006014 14 1 0.000001414 -0.000004402 -0.000001544 15 1 0.000003714 0.000000564 -0.000000880 16 8 0.000000318 0.000000150 0.000006955 17 8 0.000003454 0.000002716 -0.000007640 18 1 -0.000005157 -0.000004247 0.000007168 19 8 0.000052451 0.000030633 0.000029899 20 8 -0.000038192 -0.000022157 -0.000026819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052451 RMS 0.000012047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049937 RMS 0.000006973 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= -4.23D-08 DEPred=-6.43D-08 R= 6.58D-01 Trust test= 6.58D-01 RLast= 5.12D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00363 0.00400 0.00455 0.00630 Eigenvalues --- 0.00649 0.01174 0.03230 0.03991 0.04264 Eigenvalues --- 0.04811 0.05086 0.05294 0.05574 0.05673 Eigenvalues --- 0.05679 0.05775 0.07680 0.08043 0.08710 Eigenvalues --- 0.12588 0.15624 0.15938 0.16004 0.16006 Eigenvalues --- 0.16008 0.16126 0.16431 0.16741 0.17708 Eigenvalues --- 0.19413 0.20369 0.23503 0.25728 0.28217 Eigenvalues --- 0.29888 0.30425 0.30961 0.32275 0.33894 Eigenvalues --- 0.33989 0.34065 0.34117 0.34141 0.34187 Eigenvalues --- 0.34309 0.34364 0.34548 0.35852 0.37717 Eigenvalues --- 0.39309 0.44213 0.53527 0.59438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.65824015D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06932 -0.03516 -0.07469 0.03315 0.00737 Iteration 1 RMS(Cart)= 0.00021633 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00000 -0.00001 0.00001 0.00000 2.05934 R2 2.06261 0.00000 -0.00001 0.00001 0.00001 2.06261 R3 2.05723 0.00000 -0.00002 0.00002 0.00000 2.05723 R4 2.86772 0.00001 0.00000 0.00001 0.00002 2.86773 R5 2.06348 0.00000 0.00000 0.00000 0.00000 2.06349 R6 2.88190 -0.00001 -0.00002 0.00001 -0.00001 2.88189 R7 2.69594 0.00000 0.00000 -0.00001 -0.00001 2.69593 R8 2.06193 0.00000 0.00000 0.00001 0.00000 2.06194 R9 2.06443 0.00000 -0.00001 0.00002 0.00001 2.06444 R10 2.86378 0.00001 -0.00001 0.00003 0.00002 2.86381 R11 2.05922 0.00001 0.00000 0.00001 0.00001 2.05923 R12 2.86007 0.00000 0.00000 -0.00001 -0.00001 2.86006 R13 2.76032 0.00001 -0.00002 0.00002 0.00000 2.76032 R14 2.05974 0.00000 -0.00001 0.00002 0.00001 2.05975 R15 2.05911 0.00000 -0.00001 0.00001 0.00000 2.05911 R16 2.05636 0.00000 -0.00001 0.00001 0.00000 2.05636 R17 2.69020 0.00000 -0.00001 0.00002 0.00001 2.69022 R18 1.81793 0.00001 -0.00003 0.00003 0.00000 1.81794 R19 2.45646 -0.00005 -0.00006 -0.00004 -0.00010 2.45636 A1 1.89883 0.00000 -0.00001 0.00000 -0.00002 1.89882 A2 1.87077 0.00000 0.00002 0.00003 0.00005 1.87082 A3 1.93409 0.00000 0.00001 0.00001 0.00002 1.93411 A4 1.90248 0.00000 0.00000 -0.00001 -0.00001 1.90248 A5 1.93492 0.00000 0.00000 -0.00001 -0.00002 1.93490 A6 1.92129 0.00000 -0.00002 -0.00001 -0.00003 1.92126 A7 1.91858 0.00000 0.00002 0.00000 0.00002 1.91859 A8 1.99170 -0.00001 -0.00002 0.00000 -0.00003 1.99167 A9 1.95032 0.00000 0.00002 -0.00004 -0.00001 1.95030 A10 1.91554 0.00000 -0.00003 0.00000 -0.00003 1.91551 A11 1.88374 0.00000 0.00001 0.00002 0.00003 1.88377 A12 1.79833 0.00001 0.00001 0.00002 0.00003 1.79836 A13 1.89991 0.00000 0.00001 0.00000 0.00001 1.89992 A14 1.89942 0.00001 0.00001 0.00003 0.00003 1.89945 A15 2.00516 -0.00002 -0.00002 -0.00004 -0.00006 2.00509 A16 1.86854 0.00000 0.00000 -0.00001 0.00000 1.86854 A17 1.90932 0.00001 0.00001 0.00002 0.00003 1.90936 A18 1.87675 0.00000 -0.00001 0.00001 0.00000 1.87675 A19 1.94817 0.00000 -0.00001 0.00000 -0.00001 1.94816 A20 1.97682 0.00000 0.00000 -0.00001 -0.00001 1.97681 A21 1.85544 0.00001 -0.00001 0.00007 0.00006 1.85550 A22 1.92667 0.00000 0.00002 0.00000 0.00001 1.92668 A23 1.84407 0.00000 0.00000 0.00000 -0.00001 1.84406 A24 1.90603 -0.00001 0.00000 -0.00005 -0.00004 1.90599 A25 1.93158 0.00000 0.00000 -0.00003 -0.00003 1.93155 A26 1.91476 0.00000 0.00001 0.00002 0.00003 1.91478 A27 1.92340 0.00000 0.00001 0.00002 0.00003 1.92342 A28 1.89478 0.00000 -0.00001 -0.00001 -0.00002 1.89476 A29 1.90388 0.00000 0.00000 -0.00001 -0.00001 1.90386 A30 1.89482 0.00000 -0.00001 0.00001 0.00001 1.89482 A31 1.88941 0.00000 -0.00001 -0.00001 -0.00003 1.88938 A32 1.77303 0.00000 -0.00001 -0.00002 -0.00003 1.77300 A33 1.95448 0.00003 0.00001 0.00010 0.00011 1.95459 D1 -0.95309 0.00000 0.00004 0.00020 0.00024 -0.95285 D2 1.20743 0.00000 -0.00001 0.00020 0.00019 1.20762 D3 -3.04420 0.00000 0.00000 0.00020 0.00020 -3.04400 D4 -3.06345 0.00000 0.00005 0.00021 0.00026 -3.06319 D5 -0.90292 0.00000 0.00000 0.00021 0.00021 -0.90271 D6 1.12864 0.00000 0.00001 0.00021 0.00022 1.12886 D7 1.11332 0.00000 0.00006 0.00023 0.00030 1.11362 D8 -3.00934 0.00000 0.00001 0.00023 0.00024 -3.00909 D9 -0.97778 0.00000 0.00002 0.00023 0.00026 -0.97752 D10 -3.13941 0.00000 0.00002 0.00025 0.00026 -3.13915 D11 1.11294 0.00000 0.00000 0.00024 0.00024 1.11318 D12 -0.99188 0.00000 0.00002 0.00024 0.00027 -0.99161 D13 -0.97725 0.00000 0.00000 0.00024 0.00024 -0.97702 D14 -3.00809 0.00000 -0.00002 0.00023 0.00021 -3.00787 D15 1.17029 0.00000 0.00000 0.00024 0.00024 1.17053 D16 1.02578 0.00000 0.00000 0.00028 0.00027 1.02605 D17 -1.00505 0.00000 -0.00002 0.00027 0.00025 -1.00480 D18 -3.10987 0.00000 0.00000 0.00027 0.00028 -3.10959 D19 1.24512 0.00001 0.00009 0.00005 0.00014 1.24526 D20 -0.86635 0.00000 0.00005 0.00006 0.00011 -0.86624 D21 -2.89222 0.00000 0.00008 0.00004 0.00012 -2.89210 D22 0.97903 0.00000 -0.00009 0.00004 -0.00005 0.97898 D23 -3.11665 0.00000 -0.00008 0.00003 -0.00005 -3.11670 D24 -1.02352 0.00000 -0.00008 0.00001 -0.00007 -1.02358 D25 3.12152 0.00000 -0.00008 0.00002 -0.00006 3.12146 D26 -0.97416 0.00000 -0.00007 0.00001 -0.00006 -0.97422 D27 1.11898 0.00000 -0.00007 -0.00001 -0.00008 1.11890 D28 -1.13819 0.00000 -0.00008 0.00003 -0.00004 -1.13824 D29 1.04931 0.00000 -0.00006 0.00002 -0.00004 1.04927 D30 -3.14074 0.00000 -0.00006 0.00000 -0.00006 -3.14080 D31 0.97330 0.00000 0.00004 0.00021 0.00025 0.97355 D32 -1.11713 0.00000 0.00004 0.00023 0.00028 -1.11686 D33 3.08068 0.00000 0.00004 0.00019 0.00023 3.08091 D34 -3.11087 0.00000 0.00004 0.00021 0.00024 -3.11063 D35 1.08188 0.00000 0.00004 0.00023 0.00027 1.08214 D36 -1.00350 0.00000 0.00004 0.00019 0.00023 -1.00327 D37 -1.09071 0.00000 0.00004 0.00017 0.00021 -1.09050 D38 3.10204 0.00000 0.00005 0.00019 0.00024 3.10228 D39 1.01666 0.00000 0.00005 0.00015 0.00020 1.01686 D40 2.83458 0.00000 -0.00004 -0.00002 -0.00006 2.83453 D41 0.76229 0.00000 -0.00002 -0.00005 -0.00007 0.76222 D42 -1.31008 0.00000 -0.00004 -0.00002 -0.00006 -1.31014 D43 -1.95866 0.00000 -0.00002 -0.00039 -0.00041 -1.95908 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-9.391877D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.525 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0925 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5154 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4607 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4236 -DE/DX = 0.0 ! ! R18 R(17,18) 0.962 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7951 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.1871 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8153 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0042 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8626 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0819 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9264 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.1159 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7451 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7525 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9303 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.0366 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8568 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.8285 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.887 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0593 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.3961 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5299 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6221 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2636 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.3088 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3899 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6575 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2077 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6716 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.7074 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2025 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5628 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.084 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.565 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2549 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5873 -DE/DX = 0.0 ! ! A33 A(10,19,20) 111.9835 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.6083 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 69.1808 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.4196 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.5225 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -51.7334 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 64.6662 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.7886 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -172.4223 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.0227 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -179.8751 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 63.7666 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -56.8303 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -55.9924 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -172.3507 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 67.0524 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.7729 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -57.5854 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -178.1822 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 71.3402 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -49.6382 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -165.7119 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 56.0943 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -178.571 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -58.6431 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 178.8501 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -55.8153 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 64.1127 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -65.2136 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 60.121 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -179.951 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.7661 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.007 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.5098 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.2399 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.987 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.4962 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.4932 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.7337 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.2506 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.4097 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.6762 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -75.0622 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -112.2232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458879 1.411900 1.563048 2 6 0 -1.286674 0.736848 1.347102 3 1 0 -1.339306 -0.017957 2.133764 4 1 0 -2.198891 1.330742 1.364045 5 6 0 -1.112518 0.088031 -0.013634 6 1 0 -0.982148 0.856476 -0.778386 7 6 0 0.037816 -0.910650 -0.085128 8 1 0 0.086393 -1.320927 -1.095017 9 1 0 -0.175706 -1.743264 0.589122 10 6 0 1.393306 -0.350500 0.296269 11 1 0 1.380368 0.087939 1.293781 12 6 0 2.512650 -1.362469 0.179544 13 1 0 2.549338 -1.781356 -0.826050 14 1 0 2.349362 -2.174311 0.887748 15 1 0 3.468363 -0.893339 0.404631 16 8 0 -2.246049 -0.700545 -0.372144 17 8 0 -3.326226 0.178958 -0.665928 18 1 0 -3.929258 -0.006292 0.060362 19 8 0 1.650933 0.758704 -0.618572 20 8 0 2.587894 1.544912 -0.178424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089759 0.000000 3 H 1.773516 1.091484 0.000000 4 H 1.753234 1.088640 1.774921 0.000000 5 C 2.160047 1.517530 2.161941 2.150009 0.000000 6 H 2.462645 2.150522 3.061505 2.509064 1.091947 7 C 2.890922 2.553390 2.759864 3.482355 1.525038 8 H 3.851101 3.476160 3.762363 4.277950 2.142880 9 H 3.314179 2.821300 2.591635 3.760757 2.143495 10 C 2.853309 3.077152 3.309704 4.107383 2.562714 11 H 2.282150 2.745366 2.848405 3.789537 2.814927 12 C 4.294321 4.495017 4.523743 5.554732 3.909362 13 H 4.995403 5.077295 5.195347 6.085010 4.190920 14 H 4.604689 4.680450 4.450696 5.761846 4.232646 15 H 4.698861 5.114307 5.183616 6.163180 4.703457 16 O 3.376592 2.437685 2.750943 2.672585 1.426631 17 O 3.835383 2.919470 3.438736 2.591965 2.309602 18 H 4.038919 3.031700 3.317677 2.545863 2.819290 19 O 3.104423 3.534669 4.137643 4.367968 2.907304 20 O 3.511871 4.241753 4.817849 5.033724 3.980289 6 7 8 9 10 6 H 0.000000 7 C 2.154917 0.000000 8 H 2.446041 1.091129 0.000000 9 H 3.046157 1.092451 1.755958 0.000000 10 C 2.873057 1.515449 2.141361 2.118338 0.000000 11 H 3.235121 2.168183 3.060332 2.504240 1.089691 12 C 4.249113 2.529624 2.740977 2.745910 1.513485 13 H 4.408154 2.759500 2.520007 3.070836 2.154846 14 H 4.802149 2.808304 3.127403 2.578944 2.142470 15 H 4.926300 3.465375 3.724178 3.746419 2.147622 16 O 2.046165 2.311398 2.519465 2.509505 3.716748 17 O 2.442617 3.583483 3.752298 3.898187 4.845630 18 H 3.183288 4.071449 4.380481 4.169628 5.338896 19 O 2.639738 2.381902 2.645685 3.324903 1.460698 20 O 3.684983 3.541382 3.912886 4.363337 2.290187 11 12 13 14 15 11 H 0.000000 12 C 2.151109 0.000000 13 H 3.058503 1.089969 0.000000 14 H 2.494311 1.089634 1.769607 0.000000 15 H 2.472493 1.088179 1.774192 1.768178 0.000000 16 O 4.067913 4.836085 4.936590 4.987697 5.770187 17 O 5.099095 6.097811 6.196025 6.337514 6.961492 18 H 5.451818 6.584193 6.775602 6.693724 7.458563 19 O 2.044561 2.424649 2.702237 3.370368 2.660685 20 O 2.397556 2.930301 3.388947 3.876369 2.657113 16 17 18 19 20 16 O 0.000000 17 O 1.423593 0.000000 18 H 1.871427 0.962009 0.000000 19 O 4.168526 5.011034 5.673156 0.000000 20 O 5.333536 6.089360 6.703470 1.299903 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.408966 -1.542908 1.438075 2 6 0 1.248136 -0.864391 1.286480 3 1 0 1.297996 -0.172908 2.129512 4 1 0 2.152668 -1.469958 1.270710 5 6 0 1.102661 -0.110864 -0.022692 6 1 0 0.974579 -0.816589 -0.846036 7 6 0 -0.034168 0.905621 -0.033579 8 1 0 -0.062345 1.392749 -1.009528 9 1 0 0.179213 1.681151 0.705658 10 6 0 -1.402049 0.336012 0.284275 11 1 0 -1.409660 -0.177767 1.245212 12 6 0 -2.507044 1.368801 0.229759 13 1 0 -2.523294 1.864025 -0.741077 14 1 0 -2.344658 2.121689 1.000533 15 1 0 -3.471732 0.896588 0.404474 16 8 0 2.251067 0.687685 -0.303331 17 8 0 3.324771 -0.181036 -0.648441 18 1 0 3.918889 -0.060095 0.098459 19 8 0 -1.659241 -0.696229 -0.716709 20 8 0 -2.612328 -1.501301 -0.351699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0371876 0.7818248 0.7156508 ********************************************************************** 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 -- -19.37513 -19.32436 -19.31658 -19.31412 -10.36403 Alpha occ. eigenvalues -- -10.34973 -10.30498 -10.29409 -10.28551 -1.31074 Alpha occ. eigenvalues -- -1.24076 -1.02872 -0.99683 -0.88882 -0.85755 Alpha occ. eigenvalues -- -0.80702 -0.72533 -0.68704 -0.64436 -0.63049 Alpha occ. eigenvalues -- -0.60208 -0.58324 -0.57076 -0.55321 -0.55000 Alpha occ. eigenvalues -- -0.51763 -0.49772 -0.49156 -0.48564 -0.47532 Alpha occ. eigenvalues -- -0.45746 -0.44251 -0.43085 -0.39829 -0.37030 Alpha occ. eigenvalues -- -0.36734 -0.35756 Alpha virt. eigenvalues -- 0.02718 0.03175 0.03923 0.04339 0.05149 Alpha virt. eigenvalues -- 0.05688 0.05696 0.06432 0.06870 0.07612 Alpha virt. eigenvalues -- 0.08293 0.09958 0.10664 0.10842 0.11323 Alpha virt. eigenvalues -- 0.11556 0.11662 0.12439 0.12841 0.13176 Alpha virt. eigenvalues -- 0.13503 0.13841 0.14416 0.14801 0.15066 Alpha virt. eigenvalues -- 0.15516 0.15763 0.16032 0.16618 0.17261 Alpha virt. eigenvalues -- 0.18693 0.19093 0.19376 0.20109 0.20325 Alpha virt. eigenvalues -- 0.21021 0.21835 0.22015 0.22308 0.22553 Alpha virt. eigenvalues -- 0.23413 0.23493 0.24324 0.25474 0.25860 Alpha virt. eigenvalues -- 0.26021 0.26229 0.26799 0.26867 0.28178 Alpha virt. eigenvalues -- 0.28427 0.29240 0.29602 0.30119 0.30361 Alpha virt. eigenvalues -- 0.30613 0.31254 0.31730 0.32488 0.33210 Alpha virt. eigenvalues -- 0.33350 0.33830 0.34593 0.34991 0.35072 Alpha virt. eigenvalues -- 0.35891 0.36346 0.36965 0.37277 0.37457 Alpha virt. eigenvalues -- 0.38018 0.38591 0.38891 0.39856 0.40063 Alpha virt. eigenvalues -- 0.40289 0.41103 0.41307 0.41667 0.42009 Alpha virt. eigenvalues -- 0.42571 0.43862 0.43944 0.44215 0.44928 Alpha virt. eigenvalues -- 0.45116 0.45355 0.45744 0.46053 0.46951 Alpha virt. eigenvalues -- 0.47256 0.47588 0.48239 0.48615 0.49647 Alpha virt. eigenvalues -- 0.49930 0.50813 0.51057 0.51964 0.52381 Alpha virt. eigenvalues -- 0.53647 0.54474 0.54665 0.55032 0.55172 Alpha virt. eigenvalues -- 0.56285 0.56401 0.57969 0.58190 0.58586 Alpha virt. eigenvalues -- 0.59541 0.59834 0.60170 0.61303 0.61932 Alpha virt. eigenvalues -- 0.62581 0.63173 0.63531 0.64279 0.65469 Alpha virt. eigenvalues -- 0.66386 0.66804 0.67939 0.68441 0.69042 Alpha virt. eigenvalues -- 0.69706 0.70113 0.71097 0.71758 0.73315 Alpha virt. eigenvalues -- 0.73885 0.74611 0.74968 0.75527 0.75884 Alpha virt. eigenvalues -- 0.76852 0.77166 0.77572 0.78534 0.79268 Alpha virt. eigenvalues -- 0.80197 0.80970 0.82169 0.82780 0.82975 Alpha virt. eigenvalues -- 0.83800 0.83981 0.84614 0.85221 0.85659 Alpha virt. eigenvalues -- 0.86310 0.86469 0.87826 0.88252 0.88630 Alpha virt. eigenvalues -- 0.88949 0.89972 0.90032 0.91085 0.91503 Alpha virt. eigenvalues -- 0.92116 0.93044 0.93521 0.94849 0.95336 Alpha virt. eigenvalues -- 0.96015 0.96347 0.96788 0.97534 0.98286 Alpha virt. eigenvalues -- 0.98963 0.99678 0.99939 1.00681 1.01379 Alpha virt. eigenvalues -- 1.01945 1.02224 1.02744 1.02914 1.04022 Alpha virt. eigenvalues -- 1.04368 1.05143 1.06035 1.06642 1.07256 Alpha virt. eigenvalues -- 1.07688 1.08463 1.09061 1.09822 1.10194 Alpha virt. eigenvalues -- 1.10993 1.11811 1.12495 1.13535 1.13777 Alpha virt. eigenvalues -- 1.15114 1.15567 1.16255 1.16834 1.17307 Alpha virt. eigenvalues -- 1.18096 1.19255 1.19499 1.20496 1.21615 Alpha virt. eigenvalues -- 1.22253 1.22677 1.23000 1.24829 1.25035 Alpha virt. eigenvalues -- 1.26324 1.27351 1.28040 1.28645 1.30250 Alpha virt. eigenvalues -- 1.30441 1.31420 1.32679 1.32875 1.33368 Alpha virt. eigenvalues -- 1.35024 1.36128 1.36399 1.37571 1.37907 Alpha virt. eigenvalues -- 1.38629 1.39815 1.40654 1.41664 1.42414 Alpha virt. eigenvalues -- 1.43117 1.43825 1.44780 1.45574 1.46173 Alpha virt. eigenvalues -- 1.46302 1.47014 1.47870 1.49057 1.49864 Alpha virt. eigenvalues -- 1.50616 1.51644 1.52297 1.53140 1.54150 Alpha virt. eigenvalues -- 1.54606 1.55042 1.55751 1.56379 1.57396 Alpha virt. eigenvalues -- 1.58156 1.58980 1.59219 1.60022 1.60402 Alpha virt. eigenvalues -- 1.61531 1.62309 1.63183 1.63879 1.64178 Alpha virt. eigenvalues -- 1.64958 1.65216 1.66446 1.67638 1.68019 Alpha virt. eigenvalues -- 1.69010 1.69384 1.69663 1.71171 1.72140 Alpha virt. eigenvalues -- 1.73078 1.73812 1.74578 1.75739 1.76464 Alpha virt. eigenvalues -- 1.76859 1.78666 1.79215 1.80100 1.81340 Alpha virt. eigenvalues -- 1.82162 1.82646 1.83372 1.84345 1.85296 Alpha virt. eigenvalues -- 1.85680 1.85966 1.86927 1.88183 1.89808 Alpha virt. eigenvalues -- 1.90164 1.91658 1.93009 1.93824 1.94833 Alpha virt. eigenvalues -- 1.95185 1.96532 1.96875 1.97764 2.00005 Alpha virt. eigenvalues -- 2.01178 2.02003 2.02781 2.05098 2.06553 Alpha virt. eigenvalues -- 2.06929 2.07484 2.09172 2.09477 2.10193 Alpha virt. eigenvalues -- 2.11477 2.11580 2.12658 2.14055 2.14940 Alpha virt. eigenvalues -- 2.15554 2.16128 2.17404 2.18303 2.19498 Alpha virt. eigenvalues -- 2.20623 2.21475 2.22055 2.22888 2.23622 Alpha virt. eigenvalues -- 2.26189 2.26497 2.26953 2.28563 2.30348 Alpha virt. eigenvalues -- 2.31343 2.32466 2.33826 2.35701 2.36054 Alpha virt. eigenvalues -- 2.36789 2.37572 2.38995 2.40791 2.41752 Alpha virt. eigenvalues -- 2.43123 2.44121 2.44718 2.45754 2.46823 Alpha virt. eigenvalues -- 2.48620 2.50446 2.51629 2.52636 2.53101 Alpha virt. eigenvalues -- 2.55772 2.57569 2.57939 2.60782 2.64679 Alpha virt. eigenvalues -- 2.66625 2.68116 2.68204 2.69416 2.70278 Alpha virt. eigenvalues -- 2.71165 2.73707 2.75495 2.75594 2.78568 Alpha virt. eigenvalues -- 2.80879 2.82867 2.83830 2.87651 2.89368 Alpha virt. eigenvalues -- 2.89825 2.92481 2.94354 2.95904 2.96721 Alpha virt. eigenvalues -- 3.01237 3.01920 3.02581 3.05471 3.08716 Alpha virt. eigenvalues -- 3.12974 3.13891 3.14738 3.18629 3.19987 Alpha virt. eigenvalues -- 3.21054 3.22125 3.25712 3.26319 3.27903 Alpha virt. eigenvalues -- 3.28850 3.30878 3.31686 3.33052 3.34841 Alpha virt. eigenvalues -- 3.36971 3.38083 3.39437 3.40163 3.43051 Alpha virt. eigenvalues -- 3.43365 3.45131 3.45632 3.47451 3.48662 Alpha virt. eigenvalues -- 3.49593 3.51134 3.51284 3.53611 3.55072 Alpha virt. eigenvalues -- 3.55958 3.56214 3.57884 3.58844 3.61130 Alpha virt. eigenvalues -- 3.61571 3.62288 3.64388 3.66464 3.67400 Alpha virt. eigenvalues -- 3.68537 3.69245 3.71911 3.73111 3.73489 Alpha virt. eigenvalues -- 3.75166 3.75352 3.76865 3.77369 3.78671 Alpha virt. eigenvalues -- 3.80453 3.81847 3.84728 3.84838 3.85774 Alpha virt. eigenvalues -- 3.86930 3.89374 3.90552 3.91773 3.93035 Alpha virt. eigenvalues -- 3.94990 3.95650 3.96423 3.98264 4.00750 Alpha virt. eigenvalues -- 4.01394 4.02118 4.03916 4.05401 4.06344 Alpha virt. eigenvalues -- 4.07312 4.08133 4.10093 4.10952 4.11587 Alpha virt. eigenvalues -- 4.13546 4.15102 4.15848 4.18243 4.18893 Alpha virt. eigenvalues -- 4.19885 4.22087 4.23786 4.23837 4.25956 Alpha virt. eigenvalues -- 4.27156 4.30218 4.30381 4.33584 4.34704 Alpha virt. eigenvalues -- 4.35242 4.36631 4.39503 4.41044 4.42532 Alpha virt. eigenvalues -- 4.43734 4.44857 4.47287 4.49170 4.50484 Alpha virt. eigenvalues -- 4.51129 4.52919 4.54981 4.55541 4.56233 Alpha virt. eigenvalues -- 4.57839 4.58834 4.60376 4.62545 4.63729 Alpha virt. eigenvalues -- 4.65250 4.66062 4.66351 4.67576 4.69772 Alpha virt. eigenvalues -- 4.71878 4.73655 4.74927 4.77172 4.79664 Alpha virt. eigenvalues -- 4.81481 4.83642 4.86067 4.88285 4.88736 Alpha virt. eigenvalues -- 4.90744 4.90950 4.94543 4.95283 4.96199 Alpha virt. eigenvalues -- 4.99210 4.99610 5.02045 5.02172 5.05255 Alpha virt. eigenvalues -- 5.05465 5.07218 5.09911 5.10815 5.12832 Alpha virt. eigenvalues -- 5.13700 5.15085 5.17413 5.19756 5.20349 Alpha virt. eigenvalues -- 5.21609 5.22341 5.24172 5.25032 5.25487 Alpha virt. eigenvalues -- 5.28081 5.29019 5.30830 5.34099 5.35624 Alpha virt. eigenvalues -- 5.37447 5.38820 5.42905 5.43151 5.45686 Alpha virt. eigenvalues -- 5.51208 5.52641 5.54625 5.56646 5.59065 Alpha virt. eigenvalues -- 5.60908 5.63866 5.66600 5.67976 5.70250 Alpha virt. eigenvalues -- 5.75922 5.79104 5.82319 5.86868 5.88118 Alpha virt. eigenvalues -- 5.89393 5.90717 5.92991 5.95742 5.96176 Alpha virt. eigenvalues -- 5.98595 6.01600 6.04359 6.09544 6.10791 Alpha virt. eigenvalues -- 6.16647 6.19846 6.22539 6.22865 6.26377 Alpha virt. eigenvalues -- 6.29722 6.32292 6.36450 6.41696 6.42372 Alpha virt. eigenvalues -- 6.43184 6.45107 6.49233 6.50738 6.53160 Alpha virt. eigenvalues -- 6.56969 6.57858 6.61952 6.63226 6.65148 Alpha virt. eigenvalues -- 6.66579 6.67601 6.70745 6.71386 6.74906 Alpha virt. eigenvalues -- 6.78685 6.79865 6.83718 6.88797 6.91245 Alpha virt. eigenvalues -- 6.92598 6.93901 6.97797 6.98648 7.00277 Alpha virt. eigenvalues -- 7.03389 7.08863 7.09924 7.17045 7.18699 Alpha virt. eigenvalues -- 7.19781 7.25784 7.27678 7.29686 7.35032 Alpha virt. eigenvalues -- 7.40062 7.47165 7.49291 7.57608 7.73883 Alpha virt. eigenvalues -- 7.81078 7.87423 7.96410 8.22100 8.33070 Alpha virt. eigenvalues -- 8.36663 13.43354 14.85366 15.12269 15.49587 Alpha virt. eigenvalues -- 17.32148 17.56011 17.67143 18.06734 19.05585 Beta occ. eigenvalues -- -19.36623 -19.31658 -19.31412 -19.30754 -10.36437 Beta occ. eigenvalues -- -10.34973 -10.30495 -10.29383 -10.28551 -1.28231 Beta occ. eigenvalues -- -1.24075 -1.02807 -0.97315 -0.87635 -0.85166 Beta occ. eigenvalues -- -0.80642 -0.72080 -0.68391 -0.64368 -0.61398 Beta occ. eigenvalues -- -0.58284 -0.57843 -0.55261 -0.54955 -0.53453 Beta occ. eigenvalues -- -0.51329 -0.49435 -0.48835 -0.47635 -0.46013 Beta occ. eigenvalues -- -0.45683 -0.43869 -0.42506 -0.39816 -0.35858 Beta occ. eigenvalues -- -0.35051 Beta virt. eigenvalues -- -0.03397 0.02744 0.03203 0.03952 0.04381 Beta virt. eigenvalues -- 0.05196 0.05706 0.05712 0.06464 0.06918 Beta virt. eigenvalues -- 0.07679 0.08330 0.09980 0.10708 0.10903 Beta virt. eigenvalues -- 0.11351 0.11611 0.11686 0.12495 0.12872 Beta virt. eigenvalues -- 0.13196 0.13540 0.14083 0.14450 0.14825 Beta virt. eigenvalues -- 0.15090 0.15551 0.15875 0.16055 0.16649 Beta virt. eigenvalues -- 0.17295 0.18784 0.19229 0.19440 0.20315 Beta virt. eigenvalues -- 0.20375 0.21104 0.21991 0.22083 0.22494 Beta virt. eigenvalues -- 0.22726 0.23474 0.23997 0.24392 0.25516 Beta virt. eigenvalues -- 0.25925 0.26082 0.26330 0.26981 0.27103 Beta virt. eigenvalues -- 0.28217 0.28571 0.29329 0.29649 0.30195 Beta virt. eigenvalues -- 0.30475 0.30680 0.31355 0.31793 0.32503 Beta virt. eigenvalues -- 0.33217 0.33443 0.33839 0.34626 0.35001 Beta virt. eigenvalues -- 0.35117 0.35931 0.36376 0.37000 0.37318 Beta virt. eigenvalues -- 0.37496 0.38078 0.38690 0.38904 0.39885 Beta virt. eigenvalues -- 0.40077 0.40320 0.41170 0.41422 0.41701 Beta virt. eigenvalues -- 0.42045 0.42598 0.43861 0.44022 0.44222 Beta virt. eigenvalues -- 0.44927 0.45132 0.45429 0.45783 0.46136 Beta virt. eigenvalues -- 0.46976 0.47329 0.47623 0.48248 0.48630 Beta virt. eigenvalues -- 0.49688 0.49942 0.50836 0.51092 0.51985 Beta virt. eigenvalues -- 0.52397 0.53683 0.54495 0.54687 0.55051 Beta virt. eigenvalues -- 0.55229 0.56289 0.56427 0.58081 0.58247 Beta virt. eigenvalues -- 0.58601 0.59556 0.59864 0.60257 0.61357 Beta virt. eigenvalues -- 0.61969 0.62610 0.63230 0.63567 0.64323 Beta virt. eigenvalues -- 0.65496 0.66481 0.66819 0.68019 0.68570 Beta virt. eigenvalues -- 0.69062 0.69760 0.70185 0.71161 0.71802 Beta virt. eigenvalues -- 0.73391 0.73900 0.74643 0.75102 0.75666 Beta virt. eigenvalues -- 0.75928 0.76900 0.77410 0.77735 0.78569 Beta virt. eigenvalues -- 0.79594 0.80416 0.81034 0.82227 0.82813 Beta virt. eigenvalues -- 0.83122 0.83861 0.84039 0.84690 0.85315 Beta virt. eigenvalues -- 0.85823 0.86376 0.86517 0.87906 0.88360 Beta virt. eigenvalues -- 0.88710 0.88992 0.90048 0.90151 0.91146 Beta virt. eigenvalues -- 0.91623 0.92180 0.93143 0.93619 0.94931 Beta virt. eigenvalues -- 0.95401 0.96077 0.96446 0.96917 0.97619 Beta virt. eigenvalues -- 0.98355 0.99010 0.99733 1.00025 1.00722 Beta virt. eigenvalues -- 1.01417 1.01985 1.02271 1.02851 1.02961 Beta virt. eigenvalues -- 1.04083 1.04380 1.05344 1.06081 1.06663 Beta virt. eigenvalues -- 1.07356 1.07750 1.08522 1.09098 1.09914 Beta virt. eigenvalues -- 1.10219 1.11049 1.11844 1.12617 1.13632 Beta virt. eigenvalues -- 1.13789 1.15129 1.15614 1.16306 1.16910 Beta virt. eigenvalues -- 1.17402 1.18143 1.19308 1.19532 1.20593 Beta virt. eigenvalues -- 1.21671 1.22296 1.22706 1.23050 1.24843 Beta virt. eigenvalues -- 1.25053 1.26384 1.27390 1.28127 1.28697 Beta virt. eigenvalues -- 1.30261 1.30488 1.31464 1.32754 1.32957 Beta virt. eigenvalues -- 1.33421 1.35072 1.36225 1.36473 1.37641 Beta virt. eigenvalues -- 1.38024 1.38718 1.40136 1.40763 1.41781 Beta virt. eigenvalues -- 1.42569 1.43130 1.43949 1.44847 1.45618 Beta virt. eigenvalues -- 1.46321 1.46414 1.47084 1.48064 1.49110 Beta virt. eigenvalues -- 1.50083 1.50694 1.51724 1.52354 1.53177 Beta virt. eigenvalues -- 1.54192 1.54689 1.55101 1.55809 1.56449 Beta virt. eigenvalues -- 1.57438 1.58209 1.59005 1.59265 1.60126 Beta virt. eigenvalues -- 1.60429 1.61601 1.62328 1.63237 1.63943 Beta virt. eigenvalues -- 1.64263 1.65005 1.65269 1.66532 1.67681 Beta virt. eigenvalues -- 1.68136 1.69073 1.69431 1.69716 1.71264 Beta virt. eigenvalues -- 1.72252 1.73170 1.73856 1.74650 1.75852 Beta virt. eigenvalues -- 1.76536 1.76922 1.78763 1.79279 1.80199 Beta virt. eigenvalues -- 1.81427 1.82242 1.82752 1.83477 1.84379 Beta virt. eigenvalues -- 1.85338 1.85739 1.86089 1.87075 1.88276 Beta virt. eigenvalues -- 1.89869 1.90267 1.91773 1.93053 1.93881 Beta virt. eigenvalues -- 1.94937 1.95315 1.96628 1.97000 1.97866 Beta virt. eigenvalues -- 2.00106 2.01308 2.02318 2.02894 2.05262 Beta virt. eigenvalues -- 2.06762 2.07091 2.07739 2.09330 2.09801 Beta virt. eigenvalues -- 2.10594 2.11676 2.11931 2.13029 2.14750 Beta virt. eigenvalues -- 2.15147 2.15980 2.16715 2.17652 2.18432 Beta virt. eigenvalues -- 2.19762 2.20760 2.21746 2.22629 2.23330 Beta virt. eigenvalues -- 2.24144 2.26303 2.26650 2.27430 2.28775 Beta virt. eigenvalues -- 2.30900 2.31559 2.32679 2.34295 2.35893 Beta virt. eigenvalues -- 2.36202 2.37062 2.37810 2.39150 2.41191 Beta virt. eigenvalues -- 2.42004 2.43286 2.44631 2.45126 2.46058 Beta virt. eigenvalues -- 2.46970 2.48807 2.50653 2.51791 2.52858 Beta virt. eigenvalues -- 2.53412 2.56031 2.57973 2.58061 2.60859 Beta virt. eigenvalues -- 2.64835 2.66902 2.68158 2.68507 2.69773 Beta virt. eigenvalues -- 2.70567 2.71254 2.73866 2.75655 2.76004 Beta virt. eigenvalues -- 2.78664 2.81212 2.83109 2.84026 2.87936 Beta virt. eigenvalues -- 2.89581 2.90166 2.92605 2.94510 2.96144 Beta virt. eigenvalues -- 2.96929 3.01462 3.02048 3.02885 3.05671 Beta virt. eigenvalues -- 3.09226 3.13084 3.13899 3.14930 3.18661 Beta virt. eigenvalues -- 3.20304 3.21119 3.22502 3.26100 3.26440 Beta virt. eigenvalues -- 3.27979 3.28925 3.30940 3.32237 3.33108 Beta virt. eigenvalues -- 3.35138 3.37151 3.38549 3.39533 3.40240 Beta virt. eigenvalues -- 3.43243 3.43549 3.45190 3.45778 3.47540 Beta virt. eigenvalues -- 3.48795 3.49681 3.51286 3.51359 3.53636 Beta virt. eigenvalues -- 3.55165 3.56085 3.56290 3.57981 3.58998 Beta virt. eigenvalues -- 3.61303 3.61614 3.62367 3.64445 3.66537 Beta virt. eigenvalues -- 3.67444 3.68588 3.69334 3.71943 3.73118 Beta virt. eigenvalues -- 3.73543 3.75195 3.75371 3.76914 3.77436 Beta virt. eigenvalues -- 3.78701 3.80520 3.81912 3.84747 3.84873 Beta virt. eigenvalues -- 3.85830 3.87002 3.89482 3.90576 3.91827 Beta virt. eigenvalues -- 3.93103 3.95025 3.95732 3.96512 3.98311 Beta virt. eigenvalues -- 4.00812 4.01520 4.02153 4.03951 4.05456 Beta virt. eigenvalues -- 4.06386 4.07473 4.08190 4.10145 4.11002 Beta virt. eigenvalues -- 4.11787 4.13592 4.15139 4.15905 4.18282 Beta virt. eigenvalues -- 4.19044 4.19956 4.22193 4.23854 4.23916 Beta virt. eigenvalues -- 4.26055 4.27447 4.30382 4.30916 4.33683 Beta virt. eigenvalues -- 4.34889 4.35491 4.36793 4.39816 4.41417 Beta virt. eigenvalues -- 4.42631 4.43924 4.45499 4.47468 4.49729 Beta virt. eigenvalues -- 4.50896 4.51175 4.53305 4.55612 4.56034 Beta virt. eigenvalues -- 4.56557 4.58045 4.58919 4.60520 4.62939 Beta virt. eigenvalues -- 4.63957 4.65605 4.66192 4.66612 4.67728 Beta virt. eigenvalues -- 4.69832 4.72023 4.73788 4.75276 4.77697 Beta virt. eigenvalues -- 4.79732 4.81916 4.83798 4.86349 4.88431 Beta virt. eigenvalues -- 4.88845 4.90882 4.91038 4.94608 4.95310 Beta virt. eigenvalues -- 4.96385 4.99317 4.99910 5.02073 5.02227 Beta virt. eigenvalues -- 5.05383 5.05559 5.07290 5.09959 5.10870 Beta virt. eigenvalues -- 5.12869 5.13748 5.15175 5.17475 5.19863 Beta virt. eigenvalues -- 5.20366 5.21650 5.22439 5.24275 5.25072 Beta virt. eigenvalues -- 5.25517 5.28146 5.29079 5.30870 5.34287 Beta virt. eigenvalues -- 5.35667 5.37522 5.38836 5.42945 5.43219 Beta virt. eigenvalues -- 5.45726 5.51239 5.52683 5.54702 5.56710 Beta virt. eigenvalues -- 5.59117 5.60975 5.63901 5.66709 5.68009 Beta virt. eigenvalues -- 5.70347 5.76588 5.79252 5.82546 5.87095 Beta virt. eigenvalues -- 5.88196 5.89768 5.91114 5.93377 5.96206 Beta virt. eigenvalues -- 5.96728 5.99195 6.02125 6.05280 6.10126 Beta virt. eigenvalues -- 6.10943 6.16703 6.22872 6.23977 6.24895 Beta virt. eigenvalues -- 6.28659 6.30901 6.32493 6.37413 6.41843 Beta virt. eigenvalues -- 6.42933 6.44125 6.46315 6.49382 6.51995 Beta virt. eigenvalues -- 6.54326 6.57404 6.58525 6.63227 6.63851 Beta virt. eigenvalues -- 6.65565 6.67350 6.68672 6.71163 6.73099 Beta virt. eigenvalues -- 6.75044 6.82814 6.84053 6.86018 6.88912 Beta virt. eigenvalues -- 6.91295 6.93917 6.94319 6.98444 7.00326 Beta virt. eigenvalues -- 7.02220 7.05674 7.09638 7.09981 7.18960 Beta virt. eigenvalues -- 7.19990 7.22119 7.26692 7.28019 7.32136 Beta virt. eigenvalues -- 7.35225 7.41554 7.49132 7.50374 7.57613 Beta virt. eigenvalues -- 7.73889 7.82064 7.87453 7.97669 8.22109 Beta virt. eigenvalues -- 8.34094 8.36666 13.46268 14.85441 15.13569 Beta virt. eigenvalues -- 15.49608 17.32154 17.55999 17.67164 18.06743 Beta virt. eigenvalues -- 19.05589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.417593 0.301436 -0.035922 -0.043537 0.089306 0.004055 2 C 0.301436 6.100728 0.371596 0.511734 -0.176647 -0.127222 3 H -0.035922 0.371596 0.397931 0.008025 -0.017659 -0.004656 4 H -0.043537 0.511734 0.008025 0.461396 -0.127666 -0.039540 5 C 0.089306 -0.176647 -0.017659 -0.127666 5.913036 0.337223 6 H 0.004055 -0.127222 -0.004656 -0.039540 0.337223 0.650508 7 C -0.010812 0.121301 0.005933 0.019240 -0.198941 -0.017905 8 H 0.000452 0.039649 0.005943 0.008640 -0.169926 -0.050767 9 H 0.015569 -0.087630 -0.041877 -0.013774 -0.048456 0.053523 10 C -0.011759 -0.042315 -0.007797 -0.003142 0.015041 -0.009522 11 H -0.012706 0.011019 0.009723 0.005406 -0.009631 -0.016101 12 C -0.002652 -0.000363 0.004554 -0.001472 0.001280 0.007118 13 H -0.000298 0.000332 0.000299 -0.000321 0.015144 0.001414 14 H 0.000162 0.002397 0.001279 -0.000038 0.001621 -0.001054 15 H -0.000242 -0.000604 0.000096 0.000021 -0.000260 0.000527 16 O -0.014840 0.069203 0.024581 0.021380 -0.094872 -0.041707 17 O 0.003331 -0.012871 -0.003128 -0.024254 -0.045399 0.011718 18 H -0.002087 0.025612 0.001953 0.017439 -0.027634 -0.003660 19 O 0.009858 -0.001365 -0.003055 -0.000007 -0.021922 -0.028873 20 O 0.001513 0.000365 0.000391 0.000787 -0.006652 0.005253 7 8 9 10 11 12 1 H -0.010812 0.000452 0.015569 -0.011759 -0.012706 -0.002652 2 C 0.121301 0.039649 -0.087630 -0.042315 0.011019 -0.000363 3 H 0.005933 0.005943 -0.041877 -0.007797 0.009723 0.004554 4 H 0.019240 0.008640 -0.013774 -0.003142 0.005406 -0.001472 5 C -0.198941 -0.169926 -0.048456 0.015041 -0.009631 0.001280 6 H -0.017905 -0.050767 0.053523 -0.009522 -0.016101 0.007118 7 C 5.869160 0.505590 0.249798 -0.099626 -0.038225 0.059143 8 H 0.505590 0.656127 -0.157782 -0.027946 0.031322 -0.054846 9 H 0.249798 -0.157782 0.817243 -0.024295 -0.061999 0.004067 10 C -0.099626 -0.027946 -0.024295 5.712782 0.367555 -0.324053 11 H -0.038225 0.031322 -0.061999 0.367555 0.548471 -0.105532 12 C 0.059143 -0.054846 0.004067 -0.324053 -0.105532 6.256622 13 H -0.022397 -0.032362 -0.004084 -0.038711 -0.006193 0.391056 14 H 0.002225 0.004572 -0.027683 0.020078 0.013521 0.381139 15 H -0.000447 -0.003856 0.008061 -0.054549 -0.030162 0.462100 16 O -0.020058 0.004440 -0.016056 0.002902 0.000012 -0.004968 17 O -0.052531 -0.010501 0.002019 0.008071 0.000962 -0.000429 18 H 0.007373 -0.000177 -0.001103 -0.000362 0.000081 0.000117 19 O 0.049748 0.001561 0.003063 -0.045646 -0.046471 0.051417 20 O -0.013085 -0.002777 -0.001909 -0.127250 0.054687 0.024833 13 14 15 16 17 18 1 H -0.000298 0.000162 -0.000242 -0.014840 0.003331 -0.002087 2 C 0.000332 0.002397 -0.000604 0.069203 -0.012871 0.025612 3 H 0.000299 0.001279 0.000096 0.024581 -0.003128 0.001953 4 H -0.000321 -0.000038 0.000021 0.021380 -0.024254 0.017439 5 C 0.015144 0.001621 -0.000260 -0.094872 -0.045399 -0.027634 6 H 0.001414 -0.001054 0.000527 -0.041707 0.011718 -0.003660 7 C -0.022397 0.002225 -0.000447 -0.020058 -0.052531 0.007373 8 H -0.032362 0.004572 -0.003856 0.004440 -0.010501 -0.000177 9 H -0.004084 -0.027683 0.008061 -0.016056 0.002019 -0.001103 10 C -0.038711 0.020078 -0.054549 0.002902 0.008071 -0.000362 11 H -0.006193 0.013521 -0.030162 0.000012 0.000962 0.000081 12 C 0.391056 0.381139 0.462100 -0.004968 -0.000429 0.000117 13 H 0.427253 0.009470 -0.021534 -0.000423 -0.000127 0.000075 14 H 0.009470 0.368699 -0.015995 0.000055 0.000054 -0.000019 15 H -0.021534 -0.015995 0.389615 -0.000243 -0.000044 -0.000007 16 O -0.000423 0.000055 -0.000243 8.703846 -0.174041 0.031317 17 O -0.000127 0.000054 -0.000044 -0.174041 8.453367 0.171688 18 H 0.000075 -0.000019 -0.000007 0.031317 0.171688 0.604410 19 O 0.022709 -0.004050 0.000008 0.004876 0.000830 0.000077 20 O 0.010303 -0.001424 -0.011271 -0.000282 -0.000040 -0.000040 19 20 1 H 0.009858 0.001513 2 C -0.001365 0.000365 3 H -0.003055 0.000391 4 H -0.000007 0.000787 5 C -0.021922 -0.006652 6 H -0.028873 0.005253 7 C 0.049748 -0.013085 8 H 0.001561 -0.002777 9 H 0.003063 -0.001909 10 C -0.045646 -0.127250 11 H -0.046471 0.054687 12 C 0.051417 0.024833 13 H 0.022709 0.010303 14 H -0.004050 -0.001424 15 H 0.000008 -0.011271 16 O 0.004876 -0.000282 17 O 0.000830 -0.000040 18 H 0.000077 -0.000040 19 O 8.538055 -0.305304 20 O -0.305304 8.775225 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007562 0.004914 -0.002858 -0.001518 -0.001257 -0.005468 2 C 0.004914 0.005262 -0.002855 -0.003502 0.004358 -0.008253 3 H -0.002858 -0.002855 0.001818 0.001459 -0.000307 0.001738 4 H -0.001518 -0.003502 0.001459 -0.000650 0.002675 0.002745 5 C -0.001257 0.004358 -0.000307 0.002675 -0.007957 -0.004366 6 H -0.005468 -0.008253 0.001738 0.002745 -0.004366 0.031318 7 C 0.000449 -0.000475 0.000580 -0.000139 0.001718 -0.010674 8 H -0.000034 -0.003823 0.000275 -0.000562 0.009565 0.003767 9 H 0.000096 0.004205 -0.000813 0.000506 -0.005035 -0.002183 10 C -0.001955 -0.002862 0.001433 0.000847 -0.001357 0.002552 11 H -0.002329 -0.003563 0.000499 -0.000633 0.006909 0.002052 12 C 0.000898 0.003246 -0.000044 0.000475 -0.007677 -0.002334 13 H -0.000023 0.000338 -0.000016 0.000055 -0.001151 -0.000099 14 H 0.000078 -0.000322 -0.000020 -0.000026 0.000712 -0.000041 15 H -0.000038 0.000411 0.000023 0.000061 -0.000961 0.000011 16 O 0.000842 0.001964 -0.000495 -0.000406 0.000860 -0.004662 17 O 0.000072 -0.000083 -0.000037 -0.000324 0.000594 0.000244 18 H 0.000106 0.000259 -0.000071 -0.000046 0.000045 -0.000438 19 O 0.002834 0.002799 -0.000721 -0.001031 -0.001540 -0.010974 20 O -0.001957 -0.002528 0.000378 0.000059 0.002823 0.004301 7 8 9 10 11 12 1 H 0.000449 -0.000034 0.000096 -0.001955 -0.002329 0.000898 2 C -0.000475 -0.003823 0.004205 -0.002862 -0.003563 0.003246 3 H 0.000580 0.000275 -0.000813 0.001433 0.000499 -0.000044 4 H -0.000139 -0.000562 0.000506 0.000847 -0.000633 0.000475 5 C 0.001718 0.009565 -0.005035 -0.001357 0.006909 -0.007677 6 H -0.010674 0.003767 -0.002183 0.002552 0.002052 -0.002334 7 C 0.031756 -0.008846 0.002138 -0.020186 -0.003883 0.001524 8 H -0.008846 -0.017865 0.011654 -0.004476 -0.005370 0.015693 9 H 0.002138 0.011654 -0.013478 0.006851 0.006472 -0.012971 10 C -0.020186 -0.004476 0.006851 -0.044409 -0.004520 0.032951 11 H -0.003883 -0.005370 0.006472 -0.004520 -0.010931 0.016257 12 C 0.001524 0.015693 -0.012971 0.032951 0.016257 -0.009621 13 H 0.003773 0.001407 -0.000574 0.006236 0.002151 -0.010901 14 H -0.000390 -0.000963 0.001560 -0.010096 -0.002170 0.009227 15 H -0.000833 0.001333 -0.001410 0.010955 0.003827 -0.007104 16 O 0.001369 -0.001848 0.001361 -0.001185 -0.000554 0.000528 17 O -0.000520 -0.000333 0.000369 -0.000069 -0.000065 0.000096 18 H -0.000166 -0.000002 0.000007 -0.000001 0.000018 -0.000011 19 O 0.015891 -0.001635 0.001550 0.024937 -0.005140 -0.030396 20 O -0.001493 0.000396 -0.000111 -0.001067 0.002710 0.002634 13 14 15 16 17 18 1 H -0.000023 0.000078 -0.000038 0.000842 0.000072 0.000106 2 C 0.000338 -0.000322 0.000411 0.001964 -0.000083 0.000259 3 H -0.000016 -0.000020 0.000023 -0.000495 -0.000037 -0.000071 4 H 0.000055 -0.000026 0.000061 -0.000406 -0.000324 -0.000046 5 C -0.001151 0.000712 -0.000961 0.000860 0.000594 0.000045 6 H -0.000099 -0.000041 0.000011 -0.004662 0.000244 -0.000438 7 C 0.003773 -0.000390 -0.000833 0.001369 -0.000520 -0.000166 8 H 0.001407 -0.000963 0.001333 -0.001848 -0.000333 -0.000002 9 H -0.000574 0.001560 -0.001410 0.001361 0.000369 0.000007 10 C 0.006236 -0.010096 0.010955 -0.001185 -0.000069 -0.000001 11 H 0.002151 -0.002170 0.003827 -0.000554 -0.000065 0.000018 12 C -0.010901 0.009227 -0.007104 0.000528 0.000096 -0.000011 13 H 0.000189 0.001669 -0.001669 0.000009 0.000013 -0.000003 14 H 0.001669 -0.001534 0.002310 -0.000037 0.000002 0.000004 15 H -0.001669 0.002310 -0.005806 0.000032 0.000003 -0.000004 16 O 0.000009 -0.000037 0.000032 0.001633 0.000152 0.000161 17 O 0.000013 0.000002 0.000003 0.000152 -0.000009 0.000021 18 H -0.000003 0.000004 -0.000004 0.000161 0.000021 0.000033 19 O 0.001712 0.001503 -0.007031 0.000763 -0.000037 0.000045 20 O -0.002428 0.000004 0.002354 -0.000338 -0.000014 -0.000006 19 20 1 H 0.002834 -0.001957 2 C 0.002799 -0.002528 3 H -0.000721 0.000378 4 H -0.001031 0.000059 5 C -0.001540 0.002823 6 H -0.010974 0.004301 7 C 0.015891 -0.001493 8 H -0.001635 0.000396 9 H 0.001550 -0.000111 10 C 0.024937 -0.001067 11 H -0.005140 0.002710 12 C -0.030396 0.002634 13 H 0.001712 -0.002428 14 H 0.001503 0.000004 15 H -0.007031 0.002354 16 O 0.000763 -0.000338 17 O -0.000037 -0.000014 18 H 0.000045 -0.000006 19 O 0.454238 -0.161759 20 O -0.161759 0.864527 Mulliken charges and spin densities: 1 2 1 H 0.291579 0.000416 2 C -1.106356 -0.000509 3 H 0.281789 -0.000037 4 H 0.199684 0.000044 5 C 0.573013 -0.001351 6 H 0.269668 -0.000764 7 C -0.415487 0.011593 8 H 0.252643 -0.001667 9 H 0.333303 0.000196 10 C 0.690544 -0.005420 11 H 0.284261 0.001738 12 C -1.149131 0.002470 13 H 0.248393 0.000686 14 H 0.244992 0.001471 15 H 0.278787 -0.003536 16 O -0.495123 0.000148 17 O -0.328676 0.000076 18 H 0.174945 -0.000047 19 O -0.225507 0.286007 20 O -0.403322 0.708485 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.333304 -0.000085 5 C 0.842681 -0.002115 7 C 0.170459 0.010121 10 C 0.974805 -0.003682 12 C -0.376959 0.001091 16 O -0.495123 0.000148 17 O -0.153731 0.000029 19 O -0.225507 0.286007 20 O -0.403322 0.708485 Electronic spatial extent (au): = 1625.2949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7029 Y= 1.6448 Z= 2.6457 Tot= 3.1936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3525 YY= -56.6672 ZZ= -55.1986 XY= -7.4746 XZ= 3.5105 YZ= -0.8987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3869 YY= -0.9278 ZZ= 0.5409 XY= -7.4746 XZ= 3.5105 YZ= -0.8987 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.6540 YYY= -1.5118 ZZZ= -5.7640 XYY= 4.3113 XXY= 7.8133 XXZ= 20.5762 XZZ= -0.6614 YZZ= 0.6575 YYZ= 0.4551 XYZ= 2.4529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1272.5386 YYYY= -357.2901 ZZZZ= -208.4340 XXXY= -23.7469 XXXZ= 59.3525 YYYX= 5.9478 YYYZ= 2.3848 ZZZX= -0.4243 ZZZY= 4.5321 XXYY= -318.7743 XXZZ= -286.4840 YYZZ= -91.2335 XXYZ= -5.2499 YYXZ= -3.5274 ZZXY= 3.0786 N-N= 4.908683108354D+02 E-N=-2.148560031035D+03 KE= 4.950148238127D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01674 0.00597 0.00558 2 C(13) 0.00019 0.21684 0.07737 0.07233 3 H(1) -0.00001 -0.03503 -0.01250 -0.01168 4 H(1) 0.00001 0.03416 0.01219 0.01140 5 C(13) 0.00023 0.25664 0.09157 0.08561 6 H(1) 0.00018 0.81441 0.29060 0.27166 7 C(13) 0.00047 0.52818 0.18847 0.17618 8 H(1) -0.00012 -0.53148 -0.18965 -0.17728 9 H(1) -0.00037 -1.63389 -0.58301 -0.54501 10 C(13) -0.01030 -11.57641 -4.13075 -3.86148 11 H(1) 0.00265 11.82825 4.22061 3.94548 12 C(13) 0.00590 6.63235 2.36659 2.21232 13 H(1) -0.00018 -0.80546 -0.28741 -0.26867 14 H(1) -0.00005 -0.21713 -0.07748 -0.07243 15 H(1) -0.00028 -1.25154 -0.44658 -0.41747 16 O(17) -0.00010 0.05910 0.02109 0.01972 17 O(17) 0.00004 -0.02461 -0.00878 -0.00821 18 H(1) 0.00000 -0.00641 -0.00229 -0.00214 19 O(17) 0.04010 -24.30921 -8.67413 -8.10868 20 O(17) 0.03942 -23.89335 -8.52574 -7.96996 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003351 -0.003657 0.000306 2 Atom 0.003111 -0.002358 -0.000754 3 Atom 0.001239 -0.001348 0.000109 4 Atom 0.002105 -0.001335 -0.000770 5 Atom 0.005362 -0.002677 -0.002685 6 Atom 0.009049 -0.004470 -0.004579 7 Atom 0.001727 0.003142 -0.004869 8 Atom 0.000931 0.003050 -0.003981 9 Atom 0.000169 0.001402 -0.001571 10 Atom -0.004221 0.007374 -0.003153 11 Atom -0.005667 -0.003172 0.008839 12 Atom 0.006762 0.006986 -0.013748 13 Atom -0.004754 0.008829 -0.004075 14 Atom -0.002732 0.003885 -0.001154 15 Atom -0.002719 0.008320 -0.005602 16 Atom 0.002413 -0.000583 -0.001830 17 Atom 0.001586 -0.000728 -0.000857 18 Atom 0.001133 -0.000545 -0.000588 19 Atom 0.286310 0.063716 -0.350025 20 Atom 0.576575 0.110700 -0.687275 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000847 0.005363 -0.000957 2 Atom 0.000393 0.002979 0.000165 3 Atom 0.000819 0.002132 0.000591 4 Atom -0.000242 0.001431 -0.000147 5 Atom 0.003119 0.001784 0.001084 6 Atom 0.001045 -0.001415 -0.000004 7 Atom 0.008463 0.001320 0.001243 8 Atom 0.005842 -0.000852 -0.001211 9 Atom 0.003166 0.001528 0.001736 10 Atom 0.006686 0.002665 0.012994 11 Atom 0.005783 0.007294 0.011668 12 Atom -0.015657 -0.005678 0.008005 13 Atom -0.002437 0.000447 -0.001693 14 Atom -0.000049 0.000231 0.004367 15 Atom -0.005946 -0.003796 0.006516 16 Atom 0.002269 0.000941 0.000671 17 Atom 0.000313 -0.000111 0.000038 18 Atom 0.000297 0.000181 0.000023 19 Atom -0.993933 0.738239 -0.598049 20 Atom -1.859020 1.299841 -1.133842 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -2.147 -0.766 -0.716 -0.3403 0.7368 0.5842 1 H(1) Bbb -0.0035 -1.878 -0.670 -0.626 0.5079 0.6669 -0.5453 Bcc 0.0075 4.025 1.436 1.343 0.7914 -0.1112 0.6011 Baa -0.0024 -0.325 -0.116 -0.108 -0.3551 0.7481 0.5606 2 C(13) Bbb -0.0023 -0.313 -0.112 -0.105 -0.3229 -0.6609 0.6774 Bcc 0.0048 0.638 0.228 0.213 0.8773 0.0595 0.4763 Baa -0.0016 -0.849 -0.303 -0.283 -0.4322 0.8692 0.2401 3 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 -0.4630 -0.4424 0.7681 Bcc 0.0031 1.658 0.592 0.553 0.7738 0.2208 0.5937 Baa -0.0014 -0.748 -0.267 -0.249 -0.2379 0.6762 0.6973 4 H(1) Bbb -0.0013 -0.701 -0.250 -0.234 0.3060 0.7335 -0.6069 Bcc 0.0027 1.449 0.517 0.483 0.9218 -0.0690 0.3815 Baa -0.0040 -0.533 -0.190 -0.178 -0.2047 0.8696 -0.4493 5 C(13) Bbb -0.0029 -0.388 -0.139 -0.130 -0.3280 0.3716 0.8685 Bcc 0.0069 0.921 0.329 0.307 0.9222 0.3252 0.2092 Baa -0.0048 -2.546 -0.908 -0.849 0.1237 -0.4158 0.9010 6 H(1) Bbb -0.0045 -2.402 -0.857 -0.801 -0.0258 0.9063 0.4218 Bcc 0.0093 4.948 1.766 1.650 0.9920 0.0754 -0.1013 Baa -0.0061 -0.815 -0.291 -0.272 0.7391 -0.6615 -0.1273 7 C(13) Bbb -0.0051 -0.679 -0.242 -0.226 0.0187 -0.1687 0.9855 Bcc 0.0111 1.494 0.533 0.498 0.6734 0.7307 0.1123 Baa -0.0042 -2.249 -0.803 -0.750 -0.2449 0.3478 0.9050 8 H(1) Bbb -0.0039 -2.077 -0.741 -0.693 0.7324 -0.5452 0.4078 Bcc 0.0081 4.326 1.544 1.443 0.6353 0.7627 -0.1212 Baa -0.0025 -1.331 -0.475 -0.444 0.7399 -0.3434 -0.5785 9 H(1) Bbb -0.0023 -1.253 -0.447 -0.418 0.3023 -0.5985 0.7419 Bcc 0.0048 2.585 0.922 0.862 0.6010 0.7238 0.3390 Baa -0.0123 -1.648 -0.588 -0.550 0.2345 -0.5904 0.7723 10 C(13) Bbb -0.0061 -0.812 -0.290 -0.271 0.9251 -0.1085 -0.3639 Bcc 0.0183 2.460 0.878 0.821 0.2986 0.7998 0.5207 Baa -0.0109 -5.824 -2.078 -1.943 -0.4752 0.8232 -0.3108 11 H(1) Bbb -0.0085 -4.512 -1.610 -1.505 0.8087 0.2694 -0.5229 Bcc 0.0194 10.336 3.688 3.448 0.3467 0.4998 0.7937 Baa -0.0165 -2.212 -0.789 -0.738 0.0251 -0.3076 0.9512 12 C(13) Bbb -0.0085 -1.137 -0.406 -0.379 0.7372 0.6483 0.1902 Bcc 0.0250 3.349 1.195 1.117 -0.6752 0.6965 0.2431 Baa -0.0052 -2.776 -0.990 -0.926 0.9754 0.1499 -0.1617 13 H(1) Bbb -0.0043 -2.281 -0.814 -0.761 0.1388 0.1522 0.9785 Bcc 0.0095 5.057 1.804 1.687 -0.1713 0.9769 -0.1277 Baa -0.0037 -1.988 -0.709 -0.663 -0.2208 -0.4864 0.8454 14 H(1) Bbb -0.0027 -1.431 -0.510 -0.477 0.9753 -0.1172 0.1873 Bcc 0.0064 3.419 1.220 1.140 0.0080 0.8658 0.5003 Baa -0.0087 -4.636 -1.654 -1.546 0.3541 -0.2240 0.9080 15 H(1) Bbb -0.0051 -2.732 -0.975 -0.911 0.8509 0.4799 -0.2135 Bcc 0.0138 7.368 2.629 2.458 -0.3880 0.8482 0.3606 Baa -0.0021 0.154 0.055 0.051 0.0353 -0.4422 0.8962 16 O(17) Bbb -0.0017 0.126 0.045 0.042 -0.5077 0.7645 0.3972 Bcc 0.0039 -0.280 -0.100 -0.093 0.8608 0.4690 0.1975 Baa -0.0009 0.064 0.023 0.021 0.0918 -0.4010 0.9115 17 O(17) Bbb -0.0007 0.054 0.019 0.018 -0.1020 0.9067 0.4092 Bcc 0.0016 -0.118 -0.042 -0.039 0.9905 0.1305 -0.0424 Baa -0.0006 -0.326 -0.116 -0.109 -0.1674 0.4501 0.8771 18 H(1) Bbb -0.0006 -0.316 -0.113 -0.105 -0.1017 0.8771 -0.4695 Bcc 0.0012 0.641 0.229 0.214 0.9806 0.1678 0.1011 Baa -0.8581 62.089 22.155 20.711 0.7190 0.4124 -0.5594 19 O(17) Bbb -0.7721 55.866 19.934 18.635 0.1545 0.6899 0.7072 Bcc 1.6301 -117.955 -42.089 -39.346 0.6776 -0.5950 0.4323 Baa -1.5319 110.845 39.552 36.974 0.7128 0.6749 -0.1909 20 O(17) Bbb -1.4879 107.662 38.417 35.912 -0.1703 0.4306 0.8863 Bcc 3.0198 -218.507 -77.969 -72.886 0.6804 -0.5992 0.4219 --------------------------------------------------------------------------------- 1\1\GINC-NODE362\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.458878 7365,1.4119004205,1.5630484302\C,-1.2866737458,0.736847692,1.347101854 \H,-1.3393057381,-0.0179565136,2.1337644035\H,-2.198890731,1.330742469 5,1.3640451139\C,-1.1125178949,0.0880306486,-0.013634491\H,-0.98214838 23,0.8564755952,-0.7783856628\C,0.037815582,-0.9106500766,-0.085127852 1\H,0.0863928616,-1.3209266944,-1.0950167659\H,-0.1757064641,-1.743263 8226,0.5891217037\C,1.3933059712,-0.3504995683,0.296268742\H,1.3803678 872,0.08793901,1.293781138\C,2.512650123,-1.3624687734,0.1795442421\H, 2.5493381645,-1.7813557403,-0.8260502317\H,2.3493622454,-2.1743109908, 0.8877477618\H,3.4683633384,-0.893339003,0.4046308132\O,-2.2460492603, -0.7005454287,-0.3721442654\O,-3.3262261995,0.1789578773,-0.6659280921 \H,-3.9292575665,-0.0062924967,0.0603622941\O,1.6509329933,0.758704299 8,-0.6185724722\O,2.5878935524,1.5449120955,-0.1784236632\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8652882\S2=0.754617\S2-1=0.\S2A=0.7500 14\RMSD=7.493e-09\RMSF=1.205e-05\Dipole=-0.2826673,-0.7285545,0.983890 3\Quadrupole=0.5104431,-0.9160523,0.4056092,-5.3329414,-3.0360964,0.45 83781\PG=C01 [X(C5H11O4)]\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 2 days 0 hours 55 minutes 58.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:45:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r013.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.4588787365,1.4119004205,1.5630484302 C,0,-1.2866737458,0.736847692,1.347101854 H,0,-1.3393057381,-0.0179565136,2.1337644035 H,0,-2.198890731,1.3307424695,1.3640451139 C,0,-1.1125178949,0.0880306486,-0.013634491 H,0,-0.9821483823,0.8564755952,-0.7783856628 C,0,0.037815582,-0.9106500766,-0.0851278521 H,0,0.0863928616,-1.3209266944,-1.0950167659 H,0,-0.1757064641,-1.7432638226,0.5891217037 C,0,1.3933059712,-0.3504995683,0.296268742 H,0,1.3803678872,0.08793901,1.293781138 C,0,2.512650123,-1.3624687734,0.1795442421 H,0,2.5493381645,-1.7813557403,-0.8260502317 H,0,2.3493622454,-2.1743109908,0.8877477618 H,0,3.4683633384,-0.893339003,0.4046308132 O,0,-2.2460492603,-0.7005454287,-0.3721442654 O,0,-3.3262261995,0.1789578773,-0.6659280921 H,0,-3.9292575665,-0.0062924967,0.0603622941 O,0,1.6509329933,0.7587042998,-0.6185724722 O,0,2.5878935524,1.5449120955,-0.1784236632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5175 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0919 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.525 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4266 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5154 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5135 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4607 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4236 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.962 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2999 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7951 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.1871 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8153 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0042 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8626 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0819 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9264 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.1159 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.7451 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7525 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.9303 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.0366 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8568 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.8285 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.887 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0593 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.3961 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.5299 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6221 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.2636 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.3088 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.3899 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.6575 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.2077 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6716 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.7074 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2025 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5628 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.084 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.565 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.2549 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.5873 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 111.9835 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -54.6083 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 69.1808 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -174.4196 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.5225 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -51.7334 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 64.6662 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.7886 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -172.4223 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -56.0227 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -179.8751 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 63.7666 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -56.8303 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -55.9924 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -172.3507 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 67.0524 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 58.7729 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -57.5854 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -178.1822 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 71.3402 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -49.6382 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -165.7119 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 56.0943 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -178.571 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -58.6431 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 178.8501 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -55.8153 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 64.1127 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -65.2136 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 60.121 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -179.951 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 55.7661 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -64.007 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 176.5098 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -178.2399 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 61.987 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -57.4962 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.4932 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 177.7337 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.2506 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 162.4097 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 43.6762 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -75.0622 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -112.2232 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458879 1.411900 1.563048 2 6 0 -1.286674 0.736848 1.347102 3 1 0 -1.339306 -0.017957 2.133764 4 1 0 -2.198891 1.330742 1.364045 5 6 0 -1.112518 0.088031 -0.013634 6 1 0 -0.982148 0.856476 -0.778386 7 6 0 0.037816 -0.910650 -0.085128 8 1 0 0.086393 -1.320927 -1.095017 9 1 0 -0.175706 -1.743264 0.589122 10 6 0 1.393306 -0.350500 0.296269 11 1 0 1.380368 0.087939 1.293781 12 6 0 2.512650 -1.362469 0.179544 13 1 0 2.549338 -1.781356 -0.826050 14 1 0 2.349362 -2.174311 0.887748 15 1 0 3.468363 -0.893339 0.404631 16 8 0 -2.246049 -0.700545 -0.372144 17 8 0 -3.326226 0.178958 -0.665928 18 1 0 -3.929258 -0.006292 0.060362 19 8 0 1.650933 0.758704 -0.618572 20 8 0 2.587894 1.544912 -0.178424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089759 0.000000 3 H 1.773516 1.091484 0.000000 4 H 1.753234 1.088640 1.774921 0.000000 5 C 2.160047 1.517530 2.161941 2.150009 0.000000 6 H 2.462645 2.150522 3.061505 2.509064 1.091947 7 C 2.890922 2.553390 2.759864 3.482355 1.525038 8 H 3.851101 3.476160 3.762363 4.277950 2.142880 9 H 3.314179 2.821300 2.591635 3.760757 2.143495 10 C 2.853309 3.077152 3.309704 4.107383 2.562714 11 H 2.282150 2.745366 2.848405 3.789537 2.814927 12 C 4.294321 4.495017 4.523743 5.554732 3.909362 13 H 4.995403 5.077295 5.195347 6.085010 4.190920 14 H 4.604689 4.680450 4.450696 5.761846 4.232646 15 H 4.698861 5.114307 5.183616 6.163180 4.703457 16 O 3.376592 2.437685 2.750943 2.672585 1.426631 17 O 3.835383 2.919470 3.438736 2.591965 2.309602 18 H 4.038919 3.031700 3.317677 2.545863 2.819290 19 O 3.104423 3.534669 4.137643 4.367968 2.907304 20 O 3.511871 4.241753 4.817849 5.033724 3.980289 6 7 8 9 10 6 H 0.000000 7 C 2.154917 0.000000 8 H 2.446041 1.091129 0.000000 9 H 3.046157 1.092451 1.755958 0.000000 10 C 2.873057 1.515449 2.141361 2.118338 0.000000 11 H 3.235121 2.168183 3.060332 2.504240 1.089691 12 C 4.249113 2.529624 2.740977 2.745910 1.513485 13 H 4.408154 2.759500 2.520007 3.070836 2.154846 14 H 4.802149 2.808304 3.127403 2.578944 2.142470 15 H 4.926300 3.465375 3.724178 3.746419 2.147622 16 O 2.046165 2.311398 2.519465 2.509505 3.716748 17 O 2.442617 3.583483 3.752298 3.898187 4.845630 18 H 3.183288 4.071449 4.380481 4.169628 5.338896 19 O 2.639738 2.381902 2.645685 3.324903 1.460698 20 O 3.684983 3.541382 3.912886 4.363337 2.290187 11 12 13 14 15 11 H 0.000000 12 C 2.151109 0.000000 13 H 3.058503 1.089969 0.000000 14 H 2.494311 1.089634 1.769607 0.000000 15 H 2.472493 1.088179 1.774192 1.768178 0.000000 16 O 4.067913 4.836085 4.936590 4.987697 5.770187 17 O 5.099095 6.097811 6.196025 6.337514 6.961492 18 H 5.451818 6.584193 6.775602 6.693724 7.458563 19 O 2.044561 2.424649 2.702237 3.370368 2.660685 20 O 2.397556 2.930301 3.388947 3.876369 2.657113 16 17 18 19 20 16 O 0.000000 17 O 1.423593 0.000000 18 H 1.871427 0.962009 0.000000 19 O 4.168526 5.011034 5.673156 0.000000 20 O 5.333536 6.089360 6.703470 1.299903 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.408966 -1.542908 1.438075 2 6 0 1.248136 -0.864391 1.286480 3 1 0 1.297996 -0.172908 2.129512 4 1 0 2.152668 -1.469958 1.270710 5 6 0 1.102661 -0.110864 -0.022692 6 1 0 0.974579 -0.816589 -0.846036 7 6 0 -0.034168 0.905621 -0.033579 8 1 0 -0.062345 1.392749 -1.009528 9 1 0 0.179213 1.681151 0.705658 10 6 0 -1.402049 0.336012 0.284275 11 1 0 -1.409660 -0.177767 1.245212 12 6 0 -2.507044 1.368801 0.229759 13 1 0 -2.523294 1.864025 -0.741077 14 1 0 -2.344658 2.121689 1.000533 15 1 0 -3.471732 0.896588 0.404474 16 8 0 2.251067 0.687685 -0.303331 17 8 0 3.324771 -0.181036 -0.648441 18 1 0 3.918889 -0.060095 0.098459 19 8 0 -1.659241 -0.696229 -0.716709 20 8 0 -2.612328 -1.501301 -0.351699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0371876 0.7818248 0.7156508 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 490.8802493353 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 = 490.8683108354 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r013.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) = -497.865288186 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.88384813D+02 **** Warning!!: The largest beta MO coefficient is 0.87450753D+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= 6.46D+01 1.47D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.29D+00 4.13D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.98D-01 1.18D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-02 1.04D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-04 1.13D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-06 9.83D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-08 9.43D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-10 8.41D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-12 8.67D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.74D-14 9.24D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.44D-15 5.28D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.16D-15 4.57D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.88D-15 3.52D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 8.95D-15 4.78D-09. 2 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 83.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37513 -19.32436 -19.31658 -19.31412 -10.36403 Alpha occ. eigenvalues -- -10.34973 -10.30498 -10.29409 -10.28551 -1.31074 Alpha occ. eigenvalues -- -1.24076 -1.02872 -0.99683 -0.88882 -0.85755 Alpha occ. eigenvalues -- -0.80702 -0.72533 -0.68704 -0.64436 -0.63049 Alpha occ. eigenvalues -- -0.60208 -0.58324 -0.57076 -0.55321 -0.55000 Alpha occ. eigenvalues -- -0.51763 -0.49772 -0.49156 -0.48564 -0.47532 Alpha occ. eigenvalues -- -0.45746 -0.44251 -0.43085 -0.39829 -0.37030 Alpha occ. eigenvalues -- -0.36734 -0.35756 Alpha virt. eigenvalues -- 0.02718 0.03175 0.03923 0.04339 0.05149 Alpha virt. eigenvalues -- 0.05688 0.05696 0.06432 0.06870 0.07612 Alpha virt. eigenvalues -- 0.08293 0.09958 0.10664 0.10842 0.11323 Alpha virt. eigenvalues -- 0.11556 0.11662 0.12439 0.12841 0.13176 Alpha virt. eigenvalues -- 0.13503 0.13841 0.14416 0.14801 0.15066 Alpha virt. eigenvalues -- 0.15516 0.15763 0.16032 0.16618 0.17261 Alpha virt. eigenvalues -- 0.18693 0.19093 0.19376 0.20109 0.20325 Alpha virt. eigenvalues -- 0.21021 0.21835 0.22015 0.22308 0.22553 Alpha virt. eigenvalues -- 0.23413 0.23493 0.24324 0.25474 0.25860 Alpha virt. eigenvalues -- 0.26021 0.26229 0.26799 0.26867 0.28178 Alpha virt. eigenvalues -- 0.28427 0.29240 0.29602 0.30119 0.30361 Alpha virt. eigenvalues -- 0.30613 0.31254 0.31730 0.32488 0.33210 Alpha virt. eigenvalues -- 0.33350 0.33830 0.34593 0.34991 0.35072 Alpha virt. eigenvalues -- 0.35891 0.36346 0.36965 0.37277 0.37457 Alpha virt. eigenvalues -- 0.38018 0.38591 0.38891 0.39856 0.40063 Alpha virt. eigenvalues -- 0.40289 0.41103 0.41307 0.41667 0.42009 Alpha virt. eigenvalues -- 0.42571 0.43862 0.43944 0.44215 0.44928 Alpha virt. eigenvalues -- 0.45116 0.45355 0.45744 0.46053 0.46951 Alpha virt. eigenvalues -- 0.47256 0.47588 0.48239 0.48615 0.49647 Alpha virt. eigenvalues -- 0.49930 0.50813 0.51057 0.51964 0.52381 Alpha virt. eigenvalues -- 0.53647 0.54474 0.54665 0.55032 0.55172 Alpha virt. eigenvalues -- 0.56285 0.56401 0.57969 0.58190 0.58586 Alpha virt. eigenvalues -- 0.59541 0.59834 0.60170 0.61303 0.61932 Alpha virt. eigenvalues -- 0.62581 0.63173 0.63531 0.64279 0.65469 Alpha virt. eigenvalues -- 0.66386 0.66804 0.67939 0.68441 0.69042 Alpha virt. eigenvalues -- 0.69706 0.70113 0.71097 0.71758 0.73315 Alpha virt. eigenvalues -- 0.73885 0.74611 0.74968 0.75527 0.75884 Alpha virt. eigenvalues -- 0.76852 0.77166 0.77572 0.78534 0.79268 Alpha virt. eigenvalues -- 0.80197 0.80970 0.82169 0.82780 0.82975 Alpha virt. eigenvalues -- 0.83800 0.83981 0.84614 0.85221 0.85659 Alpha virt. eigenvalues -- 0.86310 0.86469 0.87826 0.88252 0.88630 Alpha virt. eigenvalues -- 0.88949 0.89972 0.90032 0.91085 0.91503 Alpha virt. eigenvalues -- 0.92116 0.93044 0.93521 0.94849 0.95336 Alpha virt. eigenvalues -- 0.96015 0.96347 0.96788 0.97534 0.98286 Alpha virt. eigenvalues -- 0.98963 0.99678 0.99939 1.00681 1.01379 Alpha virt. eigenvalues -- 1.01945 1.02224 1.02744 1.02914 1.04022 Alpha virt. eigenvalues -- 1.04368 1.05143 1.06035 1.06642 1.07256 Alpha virt. eigenvalues -- 1.07688 1.08463 1.09061 1.09822 1.10194 Alpha virt. eigenvalues -- 1.10993 1.11811 1.12495 1.13535 1.13777 Alpha virt. eigenvalues -- 1.15114 1.15567 1.16255 1.16834 1.17307 Alpha virt. eigenvalues -- 1.18096 1.19255 1.19499 1.20496 1.21615 Alpha virt. eigenvalues -- 1.22253 1.22677 1.23000 1.24829 1.25035 Alpha virt. eigenvalues -- 1.26324 1.27351 1.28040 1.28645 1.30250 Alpha virt. eigenvalues -- 1.30441 1.31420 1.32679 1.32875 1.33368 Alpha virt. eigenvalues -- 1.35024 1.36128 1.36399 1.37571 1.37907 Alpha virt. eigenvalues -- 1.38629 1.39815 1.40654 1.41664 1.42414 Alpha virt. eigenvalues -- 1.43117 1.43825 1.44780 1.45574 1.46173 Alpha virt. eigenvalues -- 1.46302 1.47014 1.47870 1.49057 1.49864 Alpha virt. eigenvalues -- 1.50616 1.51644 1.52297 1.53140 1.54150 Alpha virt. eigenvalues -- 1.54606 1.55042 1.55751 1.56379 1.57396 Alpha virt. eigenvalues -- 1.58156 1.58980 1.59219 1.60022 1.60402 Alpha virt. eigenvalues -- 1.61531 1.62309 1.63183 1.63879 1.64178 Alpha virt. eigenvalues -- 1.64958 1.65216 1.66446 1.67638 1.68019 Alpha virt. eigenvalues -- 1.69010 1.69384 1.69663 1.71171 1.72140 Alpha virt. eigenvalues -- 1.73078 1.73812 1.74578 1.75739 1.76464 Alpha virt. eigenvalues -- 1.76859 1.78666 1.79215 1.80100 1.81340 Alpha virt. eigenvalues -- 1.82162 1.82646 1.83372 1.84345 1.85296 Alpha virt. eigenvalues -- 1.85680 1.85966 1.86927 1.88183 1.89808 Alpha virt. eigenvalues -- 1.90164 1.91658 1.93009 1.93824 1.94833 Alpha virt. eigenvalues -- 1.95185 1.96532 1.96875 1.97764 2.00005 Alpha virt. eigenvalues -- 2.01178 2.02003 2.02781 2.05098 2.06553 Alpha virt. eigenvalues -- 2.06929 2.07484 2.09172 2.09477 2.10193 Alpha virt. eigenvalues -- 2.11477 2.11580 2.12658 2.14055 2.14940 Alpha virt. eigenvalues -- 2.15554 2.16128 2.17404 2.18303 2.19498 Alpha virt. eigenvalues -- 2.20623 2.21475 2.22055 2.22888 2.23622 Alpha virt. eigenvalues -- 2.26189 2.26497 2.26953 2.28563 2.30348 Alpha virt. eigenvalues -- 2.31343 2.32466 2.33826 2.35701 2.36054 Alpha virt. eigenvalues -- 2.36789 2.37572 2.38995 2.40791 2.41752 Alpha virt. eigenvalues -- 2.43123 2.44121 2.44718 2.45754 2.46823 Alpha virt. eigenvalues -- 2.48620 2.50446 2.51629 2.52636 2.53101 Alpha virt. eigenvalues -- 2.55772 2.57569 2.57939 2.60782 2.64679 Alpha virt. eigenvalues -- 2.66625 2.68116 2.68204 2.69416 2.70278 Alpha virt. eigenvalues -- 2.71165 2.73707 2.75495 2.75594 2.78568 Alpha virt. eigenvalues -- 2.80879 2.82867 2.83830 2.87651 2.89368 Alpha virt. eigenvalues -- 2.89825 2.92481 2.94354 2.95904 2.96721 Alpha virt. eigenvalues -- 3.01237 3.01920 3.02581 3.05471 3.08716 Alpha virt. eigenvalues -- 3.12974 3.13891 3.14738 3.18629 3.19987 Alpha virt. eigenvalues -- 3.21054 3.22125 3.25712 3.26319 3.27903 Alpha virt. eigenvalues -- 3.28850 3.30878 3.31686 3.33052 3.34841 Alpha virt. eigenvalues -- 3.36971 3.38083 3.39437 3.40163 3.43051 Alpha virt. eigenvalues -- 3.43365 3.45131 3.45632 3.47451 3.48662 Alpha virt. eigenvalues -- 3.49593 3.51134 3.51284 3.53611 3.55072 Alpha virt. eigenvalues -- 3.55958 3.56214 3.57884 3.58844 3.61130 Alpha virt. eigenvalues -- 3.61571 3.62288 3.64388 3.66464 3.67400 Alpha virt. eigenvalues -- 3.68537 3.69245 3.71911 3.73111 3.73489 Alpha virt. eigenvalues -- 3.75166 3.75352 3.76865 3.77369 3.78671 Alpha virt. eigenvalues -- 3.80453 3.81847 3.84728 3.84838 3.85774 Alpha virt. eigenvalues -- 3.86930 3.89374 3.90552 3.91773 3.93035 Alpha virt. eigenvalues -- 3.94990 3.95650 3.96423 3.98264 4.00750 Alpha virt. eigenvalues -- 4.01394 4.02118 4.03916 4.05401 4.06344 Alpha virt. eigenvalues -- 4.07312 4.08133 4.10093 4.10952 4.11587 Alpha virt. eigenvalues -- 4.13546 4.15102 4.15848 4.18243 4.18893 Alpha virt. eigenvalues -- 4.19885 4.22087 4.23786 4.23837 4.25956 Alpha virt. eigenvalues -- 4.27156 4.30218 4.30381 4.33584 4.34704 Alpha virt. eigenvalues -- 4.35242 4.36631 4.39503 4.41044 4.42532 Alpha virt. eigenvalues -- 4.43734 4.44857 4.47287 4.49170 4.50484 Alpha virt. eigenvalues -- 4.51129 4.52919 4.54981 4.55541 4.56233 Alpha virt. eigenvalues -- 4.57839 4.58834 4.60376 4.62545 4.63729 Alpha virt. eigenvalues -- 4.65250 4.66062 4.66351 4.67576 4.69772 Alpha virt. eigenvalues -- 4.71878 4.73655 4.74927 4.77172 4.79664 Alpha virt. eigenvalues -- 4.81481 4.83642 4.86067 4.88285 4.88736 Alpha virt. eigenvalues -- 4.90744 4.90950 4.94543 4.95283 4.96199 Alpha virt. eigenvalues -- 4.99210 4.99610 5.02045 5.02172 5.05255 Alpha virt. eigenvalues -- 5.05465 5.07218 5.09911 5.10815 5.12832 Alpha virt. eigenvalues -- 5.13700 5.15085 5.17413 5.19756 5.20349 Alpha virt. eigenvalues -- 5.21609 5.22341 5.24172 5.25032 5.25487 Alpha virt. eigenvalues -- 5.28081 5.29019 5.30830 5.34099 5.35624 Alpha virt. eigenvalues -- 5.37447 5.38820 5.42905 5.43151 5.45686 Alpha virt. eigenvalues -- 5.51208 5.52641 5.54625 5.56646 5.59065 Alpha virt. eigenvalues -- 5.60908 5.63866 5.66600 5.67976 5.70250 Alpha virt. eigenvalues -- 5.75922 5.79104 5.82319 5.86868 5.88118 Alpha virt. eigenvalues -- 5.89393 5.90717 5.92991 5.95742 5.96176 Alpha virt. eigenvalues -- 5.98595 6.01600 6.04359 6.09544 6.10791 Alpha virt. eigenvalues -- 6.16647 6.19846 6.22539 6.22865 6.26377 Alpha virt. eigenvalues -- 6.29722 6.32292 6.36450 6.41696 6.42372 Alpha virt. eigenvalues -- 6.43184 6.45107 6.49233 6.50738 6.53160 Alpha virt. eigenvalues -- 6.56969 6.57858 6.61952 6.63226 6.65148 Alpha virt. eigenvalues -- 6.66579 6.67601 6.70745 6.71386 6.74906 Alpha virt. eigenvalues -- 6.78685 6.79865 6.83718 6.88797 6.91245 Alpha virt. eigenvalues -- 6.92598 6.93901 6.97797 6.98648 7.00277 Alpha virt. eigenvalues -- 7.03389 7.08863 7.09924 7.17045 7.18699 Alpha virt. eigenvalues -- 7.19781 7.25784 7.27678 7.29686 7.35032 Alpha virt. eigenvalues -- 7.40062 7.47165 7.49291 7.57608 7.73883 Alpha virt. eigenvalues -- 7.81078 7.87423 7.96410 8.22100 8.33070 Alpha virt. eigenvalues -- 8.36663 13.43354 14.85366 15.12269 15.49587 Alpha virt. eigenvalues -- 17.32148 17.56011 17.67143 18.06734 19.05585 Beta occ. eigenvalues -- -19.36623 -19.31658 -19.31412 -19.30754 -10.36437 Beta occ. eigenvalues -- -10.34973 -10.30495 -10.29383 -10.28551 -1.28231 Beta occ. eigenvalues -- -1.24075 -1.02807 -0.97315 -0.87635 -0.85166 Beta occ. eigenvalues -- -0.80642 -0.72080 -0.68391 -0.64368 -0.61398 Beta occ. eigenvalues -- -0.58284 -0.57843 -0.55261 -0.54955 -0.53453 Beta occ. eigenvalues -- -0.51329 -0.49435 -0.48835 -0.47635 -0.46013 Beta occ. eigenvalues -- -0.45683 -0.43869 -0.42506 -0.39816 -0.35858 Beta occ. eigenvalues -- -0.35051 Beta virt. eigenvalues -- -0.03397 0.02744 0.03203 0.03952 0.04381 Beta virt. eigenvalues -- 0.05196 0.05706 0.05712 0.06464 0.06918 Beta virt. eigenvalues -- 0.07679 0.08330 0.09980 0.10708 0.10903 Beta virt. eigenvalues -- 0.11351 0.11611 0.11686 0.12495 0.12872 Beta virt. eigenvalues -- 0.13196 0.13540 0.14083 0.14450 0.14825 Beta virt. eigenvalues -- 0.15090 0.15551 0.15875 0.16055 0.16649 Beta virt. eigenvalues -- 0.17295 0.18784 0.19229 0.19440 0.20315 Beta virt. eigenvalues -- 0.20375 0.21104 0.21991 0.22083 0.22494 Beta virt. eigenvalues -- 0.22726 0.23474 0.23997 0.24392 0.25516 Beta virt. eigenvalues -- 0.25925 0.26082 0.26330 0.26981 0.27103 Beta virt. eigenvalues -- 0.28217 0.28571 0.29329 0.29649 0.30195 Beta virt. eigenvalues -- 0.30475 0.30680 0.31355 0.31793 0.32503 Beta virt. eigenvalues -- 0.33217 0.33443 0.33839 0.34626 0.35001 Beta virt. eigenvalues -- 0.35117 0.35931 0.36376 0.37000 0.37318 Beta virt. eigenvalues -- 0.37496 0.38078 0.38690 0.38904 0.39885 Beta virt. eigenvalues -- 0.40077 0.40320 0.41170 0.41422 0.41701 Beta virt. eigenvalues -- 0.42045 0.42598 0.43861 0.44022 0.44222 Beta virt. eigenvalues -- 0.44927 0.45132 0.45429 0.45783 0.46136 Beta virt. eigenvalues -- 0.46976 0.47329 0.47623 0.48248 0.48630 Beta virt. eigenvalues -- 0.49688 0.49942 0.50836 0.51092 0.51985 Beta virt. eigenvalues -- 0.52397 0.53683 0.54495 0.54687 0.55051 Beta virt. eigenvalues -- 0.55229 0.56289 0.56427 0.58081 0.58247 Beta virt. eigenvalues -- 0.58601 0.59556 0.59864 0.60257 0.61357 Beta virt. eigenvalues -- 0.61969 0.62610 0.63230 0.63567 0.64323 Beta virt. eigenvalues -- 0.65496 0.66481 0.66819 0.68019 0.68570 Beta virt. eigenvalues -- 0.69062 0.69760 0.70185 0.71161 0.71802 Beta virt. eigenvalues -- 0.73391 0.73900 0.74643 0.75102 0.75666 Beta virt. eigenvalues -- 0.75928 0.76900 0.77410 0.77735 0.78569 Beta virt. eigenvalues -- 0.79594 0.80416 0.81034 0.82227 0.82813 Beta virt. eigenvalues -- 0.83122 0.83861 0.84039 0.84690 0.85315 Beta virt. eigenvalues -- 0.85823 0.86376 0.86517 0.87906 0.88360 Beta virt. eigenvalues -- 0.88710 0.88992 0.90048 0.90151 0.91146 Beta virt. eigenvalues -- 0.91623 0.92180 0.93143 0.93619 0.94931 Beta virt. eigenvalues -- 0.95401 0.96077 0.96446 0.96917 0.97619 Beta virt. eigenvalues -- 0.98355 0.99010 0.99733 1.00025 1.00722 Beta virt. eigenvalues -- 1.01417 1.01985 1.02271 1.02851 1.02961 Beta virt. eigenvalues -- 1.04083 1.04380 1.05344 1.06081 1.06663 Beta virt. eigenvalues -- 1.07356 1.07750 1.08522 1.09098 1.09914 Beta virt. eigenvalues -- 1.10219 1.11049 1.11844 1.12617 1.13632 Beta virt. eigenvalues -- 1.13789 1.15129 1.15614 1.16306 1.16910 Beta virt. eigenvalues -- 1.17402 1.18143 1.19308 1.19532 1.20593 Beta virt. eigenvalues -- 1.21671 1.22296 1.22706 1.23050 1.24843 Beta virt. eigenvalues -- 1.25053 1.26384 1.27390 1.28127 1.28697 Beta virt. eigenvalues -- 1.30261 1.30488 1.31464 1.32754 1.32957 Beta virt. eigenvalues -- 1.33421 1.35072 1.36225 1.36473 1.37641 Beta virt. eigenvalues -- 1.38024 1.38718 1.40136 1.40763 1.41781 Beta virt. eigenvalues -- 1.42569 1.43130 1.43949 1.44847 1.45618 Beta virt. eigenvalues -- 1.46321 1.46414 1.47084 1.48064 1.49110 Beta virt. eigenvalues -- 1.50083 1.50694 1.51724 1.52354 1.53177 Beta virt. eigenvalues -- 1.54192 1.54689 1.55101 1.55809 1.56449 Beta virt. eigenvalues -- 1.57438 1.58209 1.59005 1.59265 1.60126 Beta virt. eigenvalues -- 1.60429 1.61601 1.62328 1.63237 1.63943 Beta virt. eigenvalues -- 1.64263 1.65005 1.65269 1.66532 1.67681 Beta virt. eigenvalues -- 1.68136 1.69073 1.69431 1.69716 1.71264 Beta virt. eigenvalues -- 1.72252 1.73170 1.73856 1.74650 1.75852 Beta virt. eigenvalues -- 1.76536 1.76922 1.78763 1.79279 1.80199 Beta virt. eigenvalues -- 1.81427 1.82242 1.82752 1.83477 1.84379 Beta virt. eigenvalues -- 1.85338 1.85739 1.86089 1.87075 1.88276 Beta virt. eigenvalues -- 1.89869 1.90267 1.91773 1.93053 1.93881 Beta virt. eigenvalues -- 1.94937 1.95315 1.96628 1.97000 1.97866 Beta virt. eigenvalues -- 2.00106 2.01308 2.02318 2.02894 2.05262 Beta virt. eigenvalues -- 2.06762 2.07091 2.07739 2.09330 2.09801 Beta virt. eigenvalues -- 2.10594 2.11676 2.11931 2.13029 2.14750 Beta virt. eigenvalues -- 2.15147 2.15980 2.16715 2.17652 2.18432 Beta virt. eigenvalues -- 2.19762 2.20760 2.21746 2.22629 2.23330 Beta virt. eigenvalues -- 2.24144 2.26303 2.26650 2.27430 2.28775 Beta virt. eigenvalues -- 2.30900 2.31559 2.32679 2.34295 2.35893 Beta virt. eigenvalues -- 2.36202 2.37062 2.37810 2.39150 2.41191 Beta virt. eigenvalues -- 2.42004 2.43286 2.44631 2.45126 2.46058 Beta virt. eigenvalues -- 2.46970 2.48807 2.50653 2.51791 2.52858 Beta virt. eigenvalues -- 2.53412 2.56031 2.57973 2.58061 2.60859 Beta virt. eigenvalues -- 2.64835 2.66902 2.68158 2.68507 2.69773 Beta virt. eigenvalues -- 2.70567 2.71254 2.73866 2.75655 2.76004 Beta virt. eigenvalues -- 2.78664 2.81212 2.83109 2.84026 2.87936 Beta virt. eigenvalues -- 2.89581 2.90166 2.92605 2.94510 2.96144 Beta virt. eigenvalues -- 2.96929 3.01462 3.02048 3.02885 3.05671 Beta virt. eigenvalues -- 3.09226 3.13084 3.13899 3.14930 3.18661 Beta virt. eigenvalues -- 3.20304 3.21119 3.22502 3.26100 3.26440 Beta virt. eigenvalues -- 3.27979 3.28925 3.30940 3.32237 3.33108 Beta virt. eigenvalues -- 3.35138 3.37151 3.38549 3.39533 3.40240 Beta virt. eigenvalues -- 3.43243 3.43549 3.45190 3.45778 3.47540 Beta virt. eigenvalues -- 3.48795 3.49681 3.51286 3.51359 3.53636 Beta virt. eigenvalues -- 3.55165 3.56085 3.56290 3.57981 3.58998 Beta virt. eigenvalues -- 3.61303 3.61614 3.62367 3.64445 3.66537 Beta virt. eigenvalues -- 3.67444 3.68588 3.69334 3.71943 3.73118 Beta virt. eigenvalues -- 3.73543 3.75195 3.75371 3.76914 3.77436 Beta virt. eigenvalues -- 3.78701 3.80520 3.81912 3.84747 3.84873 Beta virt. eigenvalues -- 3.85830 3.87002 3.89482 3.90576 3.91827 Beta virt. eigenvalues -- 3.93103 3.95025 3.95732 3.96512 3.98311 Beta virt. eigenvalues -- 4.00812 4.01520 4.02153 4.03951 4.05456 Beta virt. eigenvalues -- 4.06386 4.07473 4.08190 4.10145 4.11002 Beta virt. eigenvalues -- 4.11787 4.13592 4.15139 4.15905 4.18282 Beta virt. eigenvalues -- 4.19044 4.19956 4.22193 4.23854 4.23916 Beta virt. eigenvalues -- 4.26055 4.27447 4.30382 4.30916 4.33683 Beta virt. eigenvalues -- 4.34889 4.35491 4.36793 4.39816 4.41417 Beta virt. eigenvalues -- 4.42631 4.43924 4.45499 4.47468 4.49729 Beta virt. eigenvalues -- 4.50896 4.51175 4.53305 4.55612 4.56034 Beta virt. eigenvalues -- 4.56557 4.58045 4.58919 4.60520 4.62939 Beta virt. eigenvalues -- 4.63957 4.65605 4.66192 4.66612 4.67728 Beta virt. eigenvalues -- 4.69832 4.72023 4.73788 4.75276 4.77697 Beta virt. eigenvalues -- 4.79732 4.81916 4.83798 4.86349 4.88431 Beta virt. eigenvalues -- 4.88845 4.90882 4.91038 4.94608 4.95310 Beta virt. eigenvalues -- 4.96385 4.99317 4.99910 5.02073 5.02227 Beta virt. eigenvalues -- 5.05383 5.05559 5.07290 5.09959 5.10870 Beta virt. eigenvalues -- 5.12869 5.13748 5.15175 5.17475 5.19863 Beta virt. eigenvalues -- 5.20366 5.21650 5.22439 5.24275 5.25072 Beta virt. eigenvalues -- 5.25517 5.28146 5.29079 5.30870 5.34287 Beta virt. eigenvalues -- 5.35667 5.37522 5.38836 5.42945 5.43219 Beta virt. eigenvalues -- 5.45726 5.51239 5.52683 5.54702 5.56710 Beta virt. eigenvalues -- 5.59117 5.60975 5.63901 5.66709 5.68009 Beta virt. eigenvalues -- 5.70347 5.76588 5.79252 5.82546 5.87095 Beta virt. eigenvalues -- 5.88196 5.89768 5.91114 5.93377 5.96206 Beta virt. eigenvalues -- 5.96728 5.99195 6.02125 6.05280 6.10126 Beta virt. eigenvalues -- 6.10943 6.16703 6.22872 6.23977 6.24895 Beta virt. eigenvalues -- 6.28659 6.30901 6.32493 6.37413 6.41843 Beta virt. eigenvalues -- 6.42933 6.44125 6.46315 6.49382 6.51995 Beta virt. eigenvalues -- 6.54326 6.57404 6.58525 6.63227 6.63851 Beta virt. eigenvalues -- 6.65565 6.67350 6.68672 6.71163 6.73099 Beta virt. eigenvalues -- 6.75044 6.82814 6.84053 6.86018 6.88912 Beta virt. eigenvalues -- 6.91295 6.93917 6.94319 6.98444 7.00326 Beta virt. eigenvalues -- 7.02220 7.05674 7.09638 7.09981 7.18960 Beta virt. eigenvalues -- 7.19990 7.22119 7.26692 7.28019 7.32136 Beta virt. eigenvalues -- 7.35225 7.41554 7.49132 7.50374 7.57613 Beta virt. eigenvalues -- 7.73889 7.82064 7.87453 7.97669 8.22109 Beta virt. eigenvalues -- 8.34094 8.36666 13.46268 14.85441 15.13569 Beta virt. eigenvalues -- 15.49608 17.32154 17.55999 17.67164 18.06743 Beta virt. eigenvalues -- 19.05589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.417593 0.301436 -0.035922 -0.043537 0.089306 0.004055 2 C 0.301436 6.100728 0.371596 0.511734 -0.176647 -0.127222 3 H -0.035922 0.371596 0.397931 0.008025 -0.017659 -0.004656 4 H -0.043537 0.511734 0.008025 0.461396 -0.127666 -0.039540 5 C 0.089306 -0.176647 -0.017659 -0.127666 5.913036 0.337223 6 H 0.004055 -0.127222 -0.004656 -0.039540 0.337223 0.650508 7 C -0.010812 0.121301 0.005933 0.019240 -0.198941 -0.017905 8 H 0.000452 0.039649 0.005943 0.008640 -0.169926 -0.050767 9 H 0.015569 -0.087630 -0.041877 -0.013774 -0.048456 0.053523 10 C -0.011759 -0.042315 -0.007797 -0.003142 0.015041 -0.009522 11 H -0.012706 0.011019 0.009723 0.005406 -0.009631 -0.016101 12 C -0.002652 -0.000363 0.004554 -0.001472 0.001280 0.007118 13 H -0.000298 0.000332 0.000299 -0.000321 0.015144 0.001414 14 H 0.000162 0.002397 0.001279 -0.000038 0.001621 -0.001054 15 H -0.000242 -0.000604 0.000096 0.000021 -0.000260 0.000527 16 O -0.014840 0.069203 0.024581 0.021380 -0.094871 -0.041707 17 O 0.003331 -0.012871 -0.003128 -0.024254 -0.045399 0.011718 18 H -0.002087 0.025612 0.001953 0.017439 -0.027634 -0.003660 19 O 0.009858 -0.001365 -0.003055 -0.000007 -0.021922 -0.028873 20 O 0.001513 0.000365 0.000391 0.000787 -0.006652 0.005253 7 8 9 10 11 12 1 H -0.010812 0.000452 0.015569 -0.011759 -0.012706 -0.002652 2 C 0.121301 0.039649 -0.087630 -0.042315 0.011019 -0.000363 3 H 0.005933 0.005943 -0.041877 -0.007797 0.009723 0.004554 4 H 0.019240 0.008640 -0.013774 -0.003142 0.005406 -0.001472 5 C -0.198941 -0.169926 -0.048456 0.015041 -0.009631 0.001280 6 H -0.017905 -0.050767 0.053523 -0.009522 -0.016101 0.007118 7 C 5.869160 0.505590 0.249798 -0.099626 -0.038225 0.059143 8 H 0.505590 0.656127 -0.157782 -0.027946 0.031322 -0.054846 9 H 0.249798 -0.157782 0.817243 -0.024295 -0.061999 0.004067 10 C -0.099626 -0.027946 -0.024295 5.712781 0.367555 -0.324053 11 H -0.038225 0.031322 -0.061999 0.367555 0.548471 -0.105532 12 C 0.059143 -0.054846 0.004067 -0.324053 -0.105532 6.256622 13 H -0.022397 -0.032362 -0.004084 -0.038711 -0.006193 0.391055 14 H 0.002225 0.004572 -0.027683 0.020078 0.013521 0.381139 15 H -0.000447 -0.003856 0.008061 -0.054549 -0.030162 0.462100 16 O -0.020058 0.004440 -0.016056 0.002902 0.000012 -0.004968 17 O -0.052531 -0.010501 0.002019 0.008071 0.000962 -0.000429 18 H 0.007374 -0.000177 -0.001103 -0.000362 0.000081 0.000117 19 O 0.049748 0.001561 0.003063 -0.045646 -0.046471 0.051417 20 O -0.013085 -0.002777 -0.001909 -0.127250 0.054687 0.024833 13 14 15 16 17 18 1 H -0.000298 0.000162 -0.000242 -0.014840 0.003331 -0.002087 2 C 0.000332 0.002397 -0.000604 0.069203 -0.012871 0.025612 3 H 0.000299 0.001279 0.000096 0.024581 -0.003128 0.001953 4 H -0.000321 -0.000038 0.000021 0.021380 -0.024254 0.017439 5 C 0.015144 0.001621 -0.000260 -0.094871 -0.045399 -0.027634 6 H 0.001414 -0.001054 0.000527 -0.041707 0.011718 -0.003660 7 C -0.022397 0.002225 -0.000447 -0.020058 -0.052531 0.007374 8 H -0.032362 0.004572 -0.003856 0.004440 -0.010501 -0.000177 9 H -0.004084 -0.027683 0.008061 -0.016056 0.002019 -0.001103 10 C -0.038711 0.020078 -0.054549 0.002902 0.008071 -0.000362 11 H -0.006193 0.013521 -0.030162 0.000012 0.000962 0.000081 12 C 0.391055 0.381139 0.462100 -0.004968 -0.000429 0.000117 13 H 0.427253 0.009470 -0.021534 -0.000423 -0.000127 0.000075 14 H 0.009470 0.368699 -0.015995 0.000055 0.000054 -0.000019 15 H -0.021534 -0.015995 0.389615 -0.000243 -0.000044 -0.000007 16 O -0.000423 0.000055 -0.000243 8.703846 -0.174041 0.031317 17 O -0.000127 0.000054 -0.000044 -0.174041 8.453367 0.171688 18 H 0.000075 -0.000019 -0.000007 0.031317 0.171688 0.604410 19 O 0.022709 -0.004050 0.000008 0.004876 0.000830 0.000077 20 O 0.010303 -0.001424 -0.011271 -0.000282 -0.000040 -0.000040 19 20 1 H 0.009858 0.001513 2 C -0.001365 0.000365 3 H -0.003055 0.000391 4 H -0.000007 0.000787 5 C -0.021922 -0.006652 6 H -0.028873 0.005253 7 C 0.049748 -0.013085 8 H 0.001561 -0.002777 9 H 0.003063 -0.001909 10 C -0.045646 -0.127250 11 H -0.046471 0.054687 12 C 0.051417 0.024833 13 H 0.022709 0.010303 14 H -0.004050 -0.001424 15 H 0.000008 -0.011271 16 O 0.004876 -0.000282 17 O 0.000830 -0.000040 18 H 0.000077 -0.000040 19 O 8.538055 -0.305304 20 O -0.305304 8.775225 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007562 0.004914 -0.002858 -0.001518 -0.001257 -0.005468 2 C 0.004914 0.005262 -0.002855 -0.003502 0.004358 -0.008253 3 H -0.002858 -0.002855 0.001818 0.001459 -0.000307 0.001738 4 H -0.001518 -0.003502 0.001459 -0.000650 0.002675 0.002745 5 C -0.001257 0.004358 -0.000307 0.002675 -0.007957 -0.004366 6 H -0.005468 -0.008253 0.001738 0.002745 -0.004366 0.031318 7 C 0.000449 -0.000475 0.000580 -0.000139 0.001718 -0.010674 8 H -0.000034 -0.003823 0.000275 -0.000562 0.009565 0.003767 9 H 0.000096 0.004205 -0.000813 0.000506 -0.005035 -0.002183 10 C -0.001955 -0.002862 0.001433 0.000847 -0.001357 0.002552 11 H -0.002329 -0.003563 0.000499 -0.000633 0.006909 0.002052 12 C 0.000898 0.003246 -0.000044 0.000475 -0.007677 -0.002334 13 H -0.000023 0.000338 -0.000016 0.000055 -0.001151 -0.000099 14 H 0.000078 -0.000322 -0.000020 -0.000026 0.000712 -0.000041 15 H -0.000038 0.000411 0.000023 0.000061 -0.000961 0.000011 16 O 0.000842 0.001964 -0.000495 -0.000406 0.000860 -0.004662 17 O 0.000072 -0.000083 -0.000037 -0.000324 0.000594 0.000244 18 H 0.000106 0.000259 -0.000071 -0.000046 0.000045 -0.000438 19 O 0.002834 0.002799 -0.000721 -0.001031 -0.001540 -0.010974 20 O -0.001957 -0.002528 0.000378 0.000059 0.002823 0.004301 7 8 9 10 11 12 1 H 0.000449 -0.000034 0.000096 -0.001955 -0.002329 0.000898 2 C -0.000475 -0.003823 0.004205 -0.002862 -0.003563 0.003246 3 H 0.000580 0.000275 -0.000813 0.001433 0.000499 -0.000044 4 H -0.000139 -0.000562 0.000506 0.000847 -0.000633 0.000475 5 C 0.001718 0.009565 -0.005035 -0.001357 0.006909 -0.007677 6 H -0.010674 0.003767 -0.002183 0.002552 0.002052 -0.002334 7 C 0.031756 -0.008846 0.002138 -0.020186 -0.003883 0.001524 8 H -0.008846 -0.017865 0.011654 -0.004476 -0.005370 0.015693 9 H 0.002138 0.011654 -0.013478 0.006851 0.006472 -0.012971 10 C -0.020186 -0.004476 0.006851 -0.044408 -0.004520 0.032951 11 H -0.003883 -0.005370 0.006472 -0.004520 -0.010931 0.016257 12 C 0.001524 0.015693 -0.012971 0.032951 0.016257 -0.009621 13 H 0.003773 0.001407 -0.000574 0.006236 0.002151 -0.010901 14 H -0.000390 -0.000963 0.001560 -0.010096 -0.002170 0.009227 15 H -0.000833 0.001333 -0.001410 0.010955 0.003827 -0.007104 16 O 0.001369 -0.001848 0.001361 -0.001185 -0.000554 0.000528 17 O -0.000520 -0.000333 0.000369 -0.000069 -0.000065 0.000096 18 H -0.000166 -0.000002 0.000007 -0.000001 0.000018 -0.000011 19 O 0.015891 -0.001635 0.001550 0.024937 -0.005140 -0.030396 20 O -0.001493 0.000396 -0.000111 -0.001067 0.002710 0.002634 13 14 15 16 17 18 1 H -0.000023 0.000078 -0.000038 0.000842 0.000072 0.000106 2 C 0.000338 -0.000322 0.000411 0.001964 -0.000083 0.000259 3 H -0.000016 -0.000020 0.000023 -0.000495 -0.000037 -0.000071 4 H 0.000055 -0.000026 0.000061 -0.000406 -0.000324 -0.000046 5 C -0.001151 0.000712 -0.000961 0.000860 0.000594 0.000045 6 H -0.000099 -0.000041 0.000011 -0.004662 0.000244 -0.000438 7 C 0.003773 -0.000390 -0.000833 0.001369 -0.000520 -0.000166 8 H 0.001407 -0.000963 0.001333 -0.001848 -0.000333 -0.000002 9 H -0.000574 0.001560 -0.001410 0.001361 0.000369 0.000007 10 C 0.006236 -0.010096 0.010955 -0.001185 -0.000069 -0.000001 11 H 0.002151 -0.002170 0.003827 -0.000554 -0.000065 0.000018 12 C -0.010901 0.009227 -0.007104 0.000528 0.000096 -0.000011 13 H 0.000189 0.001669 -0.001669 0.000009 0.000013 -0.000003 14 H 0.001669 -0.001534 0.002310 -0.000037 0.000002 0.000004 15 H -0.001669 0.002310 -0.005806 0.000032 0.000003 -0.000004 16 O 0.000009 -0.000037 0.000032 0.001633 0.000152 0.000161 17 O 0.000013 0.000002 0.000003 0.000152 -0.000009 0.000021 18 H -0.000003 0.000004 -0.000004 0.000161 0.000021 0.000033 19 O 0.001712 0.001503 -0.007031 0.000763 -0.000037 0.000045 20 O -0.002428 0.000004 0.002354 -0.000338 -0.000014 -0.000006 19 20 1 H 0.002834 -0.001957 2 C 0.002799 -0.002528 3 H -0.000721 0.000378 4 H -0.001031 0.000059 5 C -0.001540 0.002823 6 H -0.010974 0.004301 7 C 0.015891 -0.001493 8 H -0.001635 0.000396 9 H 0.001550 -0.000111 10 C 0.024937 -0.001067 11 H -0.005140 0.002710 12 C -0.030396 0.002634 13 H 0.001712 -0.002428 14 H 0.001503 0.000004 15 H -0.007031 0.002354 16 O 0.000763 -0.000338 17 O -0.000037 -0.000014 18 H 0.000045 -0.000006 19 O 0.454238 -0.161759 20 O -0.161759 0.864527 Mulliken charges and spin densities: 1 2 1 H 0.291579 0.000416 2 C -1.106356 -0.000509 3 H 0.281789 -0.000037 4 H 0.199684 0.000044 5 C 0.573013 -0.001351 6 H 0.269668 -0.000764 7 C -0.415487 0.011593 8 H 0.252643 -0.001667 9 H 0.333303 0.000196 10 C 0.690544 -0.005420 11 H 0.284261 0.001738 12 C -1.149131 0.002470 13 H 0.248393 0.000686 14 H 0.244992 0.001471 15 H 0.278787 -0.003536 16 O -0.495123 0.000148 17 O -0.328676 0.000076 18 H 0.174945 -0.000047 19 O -0.225507 0.286007 20 O -0.403322 0.708485 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.333304 -0.000085 5 C 0.842681 -0.002115 7 C 0.170459 0.010121 10 C 0.974805 -0.003682 12 C -0.376959 0.001091 16 O -0.495123 0.000148 17 O -0.153731 0.000029 19 O -0.225507 0.286007 20 O -0.403322 0.708485 APT charges: 1 1 H 0.009867 2 C -0.038214 3 H -0.006704 4 H 0.006033 5 C 0.467491 6 H -0.031035 7 C 0.001528 8 H -0.000488 9 H 0.001833 10 C 0.438135 11 H -0.026750 12 C -0.016449 13 H 0.005201 14 H 0.013618 15 H 0.008789 16 O -0.323801 17 O -0.321463 18 H 0.244318 19 O -0.334489 20 O -0.097419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.029017 5 C 0.436456 7 C 0.002872 10 C 0.411385 12 C 0.011158 16 O -0.323801 17 O -0.077145 19 O -0.334489 20 O -0.097419 Electronic spatial extent (au): = 1625.2949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7029 Y= 1.6448 Z= 2.6457 Tot= 3.1936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3525 YY= -56.6672 ZZ= -55.1986 XY= -7.4746 XZ= 3.5105 YZ= -0.8987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3869 YY= -0.9278 ZZ= 0.5409 XY= -7.4746 XZ= 3.5105 YZ= -0.8987 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.6541 YYY= -1.5118 ZZZ= -5.7640 XYY= 4.3113 XXY= 7.8133 XXZ= 20.5762 XZZ= -0.6614 YZZ= 0.6575 YYZ= 0.4551 XYZ= 2.4529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1272.5386 YYYY= -357.2901 ZZZZ= -208.4340 XXXY= -23.7469 XXXZ= 59.3525 YYYX= 5.9478 YYYZ= 2.3848 ZZZX= -0.4243 ZZZY= 4.5321 XXYY= -318.7743 XXZZ= -286.4840 YYZZ= -91.2335 XXYZ= -5.2499 YYXZ= -3.5274 ZZXY= 3.0786 N-N= 4.908683108354D+02 E-N=-2.148560030384D+03 KE= 4.950148236253D+02 Exact polarizability: 99.016 0.380 81.333 -0.998 -0.106 71.432 Approx polarizability: 93.008 2.902 88.252 -2.094 0.846 81.102 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01674 0.00597 0.00558 2 C(13) 0.00019 0.21684 0.07737 0.07233 3 H(1) -0.00001 -0.03503 -0.01250 -0.01168 4 H(1) 0.00001 0.03416 0.01219 0.01140 5 C(13) 0.00023 0.25664 0.09158 0.08561 6 H(1) 0.00018 0.81441 0.29060 0.27166 7 C(13) 0.00047 0.52817 0.18846 0.17618 8 H(1) -0.00012 -0.53148 -0.18964 -0.17728 9 H(1) -0.00037 -1.63389 -0.58301 -0.54501 10 C(13) -0.01030 -11.57640 -4.13075 -3.86147 11 H(1) 0.00265 11.82826 4.22062 3.94548 12 C(13) 0.00590 6.63235 2.36659 2.21232 13 H(1) -0.00018 -0.80546 -0.28741 -0.26867 14 H(1) -0.00005 -0.21712 -0.07747 -0.07242 15 H(1) -0.00028 -1.25154 -0.44658 -0.41747 16 O(17) -0.00010 0.05910 0.02109 0.01972 17 O(17) 0.00004 -0.02461 -0.00878 -0.00821 18 H(1) 0.00000 -0.00641 -0.00229 -0.00214 19 O(17) 0.04010 -24.30920 -8.67413 -8.10868 20 O(17) 0.03942 -23.89335 -8.52574 -7.96996 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003351 -0.003657 0.000306 2 Atom 0.003111 -0.002358 -0.000754 3 Atom 0.001239 -0.001348 0.000109 4 Atom 0.002105 -0.001335 -0.000770 5 Atom 0.005362 -0.002677 -0.002685 6 Atom 0.009049 -0.004470 -0.004579 7 Atom 0.001727 0.003142 -0.004869 8 Atom 0.000931 0.003050 -0.003981 9 Atom 0.000169 0.001402 -0.001571 10 Atom -0.004221 0.007374 -0.003153 11 Atom -0.005667 -0.003172 0.008839 12 Atom 0.006762 0.006986 -0.013748 13 Atom -0.004754 0.008829 -0.004075 14 Atom -0.002732 0.003885 -0.001154 15 Atom -0.002719 0.008320 -0.005602 16 Atom 0.002413 -0.000583 -0.001830 17 Atom 0.001586 -0.000728 -0.000857 18 Atom 0.001133 -0.000545 -0.000588 19 Atom 0.286309 0.063716 -0.350024 20 Atom 0.576574 0.110701 -0.687275 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000847 0.005363 -0.000957 2 Atom 0.000393 0.002979 0.000165 3 Atom 0.000819 0.002132 0.000591 4 Atom -0.000242 0.001431 -0.000147 5 Atom 0.003119 0.001784 0.001084 6 Atom 0.001045 -0.001415 -0.000004 7 Atom 0.008463 0.001320 0.001243 8 Atom 0.005842 -0.000852 -0.001211 9 Atom 0.003166 0.001528 0.001736 10 Atom 0.006686 0.002665 0.012994 11 Atom 0.005783 0.007294 0.011668 12 Atom -0.015657 -0.005678 0.008005 13 Atom -0.002437 0.000447 -0.001693 14 Atom -0.000049 0.000231 0.004367 15 Atom -0.005946 -0.003796 0.006516 16 Atom 0.002269 0.000941 0.000671 17 Atom 0.000313 -0.000111 0.000038 18 Atom 0.000297 0.000181 0.000023 19 Atom -0.993932 0.738239 -0.598049 20 Atom -1.859020 1.299842 -1.133843 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -2.147 -0.766 -0.716 -0.3403 0.7368 0.5842 1 H(1) Bbb -0.0035 -1.878 -0.670 -0.626 0.5079 0.6669 -0.5453 Bcc 0.0075 4.025 1.436 1.343 0.7914 -0.1112 0.6011 Baa -0.0024 -0.325 -0.116 -0.108 -0.3551 0.7481 0.5606 2 C(13) Bbb -0.0023 -0.313 -0.112 -0.105 -0.3229 -0.6609 0.6775 Bcc 0.0048 0.638 0.228 0.213 0.8773 0.0595 0.4763 Baa -0.0016 -0.849 -0.303 -0.283 -0.4322 0.8692 0.2401 3 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 -0.4630 -0.4424 0.7681 Bcc 0.0031 1.658 0.592 0.553 0.7738 0.2208 0.5937 Baa -0.0014 -0.748 -0.267 -0.249 -0.2379 0.6762 0.6973 4 H(1) Bbb -0.0013 -0.701 -0.250 -0.234 0.3060 0.7335 -0.6069 Bcc 0.0027 1.449 0.517 0.483 0.9218 -0.0690 0.3815 Baa -0.0040 -0.533 -0.190 -0.178 -0.2047 0.8696 -0.4493 5 C(13) Bbb -0.0029 -0.388 -0.139 -0.130 -0.3280 0.3716 0.8685 Bcc 0.0069 0.921 0.329 0.307 0.9222 0.3252 0.2092 Baa -0.0048 -2.546 -0.908 -0.849 0.1237 -0.4158 0.9010 6 H(1) Bbb -0.0045 -2.402 -0.857 -0.801 -0.0258 0.9063 0.4218 Bcc 0.0093 4.948 1.766 1.650 0.9920 0.0754 -0.1013 Baa -0.0061 -0.815 -0.291 -0.272 0.7391 -0.6615 -0.1273 7 C(13) Bbb -0.0051 -0.679 -0.242 -0.226 0.0187 -0.1687 0.9855 Bcc 0.0111 1.494 0.533 0.498 0.6734 0.7307 0.1123 Baa -0.0042 -2.249 -0.803 -0.750 -0.2449 0.3478 0.9050 8 H(1) Bbb -0.0039 -2.077 -0.741 -0.693 0.7324 -0.5452 0.4078 Bcc 0.0081 4.326 1.544 1.443 0.6353 0.7627 -0.1212 Baa -0.0025 -1.331 -0.475 -0.444 0.7399 -0.3434 -0.5785 9 H(1) Bbb -0.0023 -1.253 -0.447 -0.418 0.3023 -0.5985 0.7419 Bcc 0.0048 2.585 0.922 0.862 0.6010 0.7238 0.3390 Baa -0.0123 -1.648 -0.588 -0.550 0.2345 -0.5904 0.7723 10 C(13) Bbb -0.0061 -0.812 -0.290 -0.271 0.9251 -0.1085 -0.3639 Bcc 0.0183 2.460 0.878 0.821 0.2986 0.7998 0.5207 Baa -0.0109 -5.824 -2.078 -1.943 -0.4752 0.8232 -0.3108 11 H(1) Bbb -0.0085 -4.512 -1.610 -1.505 0.8087 0.2694 -0.5229 Bcc 0.0194 10.336 3.688 3.448 0.3467 0.4998 0.7937 Baa -0.0165 -2.212 -0.789 -0.738 0.0251 -0.3076 0.9512 12 C(13) Bbb -0.0085 -1.137 -0.406 -0.379 0.7372 0.6483 0.1902 Bcc 0.0250 3.349 1.195 1.117 -0.6752 0.6965 0.2431 Baa -0.0052 -2.776 -0.990 -0.926 0.9754 0.1499 -0.1617 13 H(1) Bbb -0.0043 -2.281 -0.814 -0.761 0.1388 0.1522 0.9785 Bcc 0.0095 5.057 1.804 1.687 -0.1713 0.9769 -0.1277 Baa -0.0037 -1.988 -0.709 -0.663 -0.2208 -0.4864 0.8454 14 H(1) Bbb -0.0027 -1.431 -0.510 -0.477 0.9753 -0.1172 0.1873 Bcc 0.0064 3.419 1.220 1.140 0.0080 0.8658 0.5003 Baa -0.0087 -4.636 -1.654 -1.546 0.3541 -0.2240 0.9080 15 H(1) Bbb -0.0051 -2.732 -0.975 -0.911 0.8509 0.4799 -0.2135 Bcc 0.0138 7.368 2.629 2.458 -0.3880 0.8482 0.3606 Baa -0.0021 0.154 0.055 0.051 0.0353 -0.4422 0.8962 16 O(17) Bbb -0.0017 0.126 0.045 0.042 -0.5077 0.7645 0.3972 Bcc 0.0039 -0.280 -0.100 -0.093 0.8608 0.4690 0.1975 Baa -0.0009 0.064 0.023 0.021 0.0918 -0.4010 0.9115 17 O(17) Bbb -0.0007 0.054 0.019 0.018 -0.1020 0.9067 0.4092 Bcc 0.0016 -0.118 -0.042 -0.039 0.9905 0.1305 -0.0424 Baa -0.0006 -0.326 -0.116 -0.109 -0.1674 0.4501 0.8771 18 H(1) Bbb -0.0006 -0.316 -0.113 -0.105 -0.1017 0.8771 -0.4695 Bcc 0.0012 0.641 0.229 0.214 0.9806 0.1678 0.1011 Baa -0.8581 62.089 22.155 20.711 0.7190 0.4124 -0.5594 19 O(17) Bbb -0.7721 55.866 19.934 18.635 0.1545 0.6899 0.7072 Bcc 1.6301 -117.955 -42.089 -39.346 0.6776 -0.5950 0.4323 Baa -1.5319 110.845 39.552 36.974 0.7128 0.6749 -0.1909 20 O(17) Bbb -1.4879 107.662 38.417 35.912 -0.1703 0.4306 0.8863 Bcc 3.0198 -218.507 -77.969 -72.886 0.6804 -0.5992 0.4219 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.0348 -1.0855 -0.0006 -0.0005 0.0001 6.9971 Low frequencies --- 39.8188 69.7649 88.7334 Diagonal vibrational polarizability: 35.9642390 42.3623641 44.8336787 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 -- 39.8059 69.7646 88.7318 Red. masses -- 3.8296 7.0206 5.0637 Frc consts -- 0.0036 0.0201 0.0235 IR Inten -- 2.3763 0.9281 1.5668 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.24 0.43 0.15 -0.06 -0.06 0.02 -0.03 0.04 2 6 0.14 0.20 0.22 0.09 0.01 -0.04 0.05 -0.07 0.03 3 1 0.24 0.34 0.10 -0.03 0.05 -0.06 0.14 -0.12 0.07 4 1 0.13 0.19 0.23 0.15 0.10 0.04 0.02 -0.12 -0.06 5 6 0.01 -0.01 0.11 0.08 -0.06 -0.07 0.01 0.02 0.09 6 1 -0.06 -0.14 0.23 0.18 -0.10 -0.05 -0.01 0.08 0.05 7 6 -0.01 -0.03 0.06 0.02 -0.13 -0.16 0.01 0.02 0.17 8 1 0.01 -0.06 0.05 -0.06 -0.26 -0.22 0.06 0.11 0.21 9 1 -0.05 -0.01 0.05 0.03 -0.03 -0.28 -0.02 -0.05 0.25 10 6 -0.01 -0.06 0.01 0.04 -0.10 0.00 0.00 0.00 0.06 11 1 -0.01 -0.15 -0.03 0.13 -0.06 0.02 -0.11 0.12 0.12 12 6 -0.01 -0.05 0.11 0.07 -0.07 0.07 -0.03 -0.04 -0.24 13 1 0.01 0.05 0.16 0.01 -0.07 0.07 0.08 -0.20 -0.32 14 1 -0.02 -0.14 0.19 0.16 -0.07 0.06 -0.13 0.09 -0.34 15 1 -0.01 -0.07 0.04 0.07 -0.03 0.15 -0.04 -0.03 -0.27 16 8 -0.03 -0.04 -0.12 0.02 0.05 -0.05 0.01 0.03 0.10 17 8 -0.05 -0.09 -0.06 0.18 0.16 0.17 -0.08 0.05 -0.22 18 1 0.02 0.05 -0.14 0.08 0.33 0.23 0.02 -0.16 -0.27 19 8 0.00 0.04 -0.09 -0.07 -0.14 0.07 0.18 -0.14 0.15 20 8 -0.04 0.03 -0.20 -0.41 0.21 -0.04 -0.15 0.14 -0.08 4 5 6 A A A Frequencies -- 143.2300 152.5269 226.3703 Red. masses -- 3.6399 3.5122 1.1192 Frc consts -- 0.0440 0.0481 0.0338 IR Inten -- 5.1303 0.3364 59.3622 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.15 -0.07 0.08 0.04 0.22 -0.16 0.29 0.19 2 6 -0.10 0.03 0.12 0.16 -0.09 0.05 0.01 0.02 -0.01 3 1 -0.43 0.04 0.12 0.41 -0.07 0.01 0.39 0.06 -0.06 4 1 0.04 0.22 0.34 0.07 -0.22 -0.10 -0.19 -0.27 -0.14 5 6 0.06 -0.02 0.07 0.02 -0.10 0.06 0.01 0.02 -0.01 6 1 0.22 -0.04 0.07 0.00 -0.11 0.06 0.02 0.02 -0.01 7 6 0.02 -0.07 -0.13 0.00 -0.12 0.11 0.00 0.01 -0.02 8 1 0.03 -0.22 -0.21 0.09 -0.03 0.15 0.00 0.00 -0.03 9 1 -0.02 0.06 -0.26 -0.01 -0.18 0.17 -0.02 0.02 -0.03 10 6 0.02 -0.03 -0.06 -0.07 -0.02 -0.03 0.00 0.00 -0.02 11 1 0.06 -0.06 -0.08 -0.22 -0.04 -0.04 0.01 0.00 -0.02 12 6 0.07 0.02 0.05 0.09 0.16 -0.13 -0.03 -0.03 0.02 13 1 0.05 0.09 0.08 0.27 0.16 -0.13 -0.06 -0.01 0.03 14 1 0.13 -0.04 0.09 0.13 0.13 -0.11 -0.04 -0.04 0.03 15 1 0.05 0.05 0.05 -0.01 0.31 -0.23 -0.01 -0.06 0.02 16 8 0.08 0.02 0.23 -0.07 0.00 -0.02 0.04 0.00 0.03 17 8 -0.02 0.07 -0.21 0.04 0.14 -0.02 0.02 0.02 -0.02 18 1 0.08 -0.24 -0.25 0.01 0.19 0.00 -0.28 -0.60 0.33 19 8 -0.10 0.01 -0.07 -0.16 0.05 -0.07 -0.02 -0.01 -0.01 20 8 -0.02 -0.03 0.04 0.00 -0.08 0.06 -0.01 0.00 0.01 7 8 9 A A A Frequencies -- 234.6635 257.8819 277.1596 Red. masses -- 1.0382 2.8345 1.3056 Frc consts -- 0.0337 0.1111 0.0591 IR Inten -- 0.0425 35.6686 29.6658 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 -0.02 0.04 0.10 0.02 -0.27 0.29 0.22 2 6 -0.01 0.00 -0.01 0.11 0.00 -0.05 -0.06 -0.03 0.02 3 1 -0.02 0.00 -0.01 0.32 -0.05 -0.02 0.36 0.01 -0.04 4 1 -0.01 0.01 0.00 0.04 -0.09 -0.23 -0.27 -0.34 -0.12 5 6 0.00 0.01 -0.01 0.06 0.10 0.02 -0.02 -0.04 0.01 6 1 0.00 0.01 -0.01 0.07 0.16 -0.03 0.00 -0.05 0.01 7 6 0.00 0.00 -0.01 0.00 0.06 0.02 0.00 -0.02 -0.08 8 1 -0.01 -0.01 -0.01 0.04 0.14 0.06 -0.02 -0.14 -0.14 9 1 0.00 0.01 -0.02 -0.11 0.01 0.10 0.04 0.07 -0.18 10 6 0.00 0.00 -0.01 -0.02 -0.01 -0.07 0.02 0.02 0.00 11 1 -0.01 0.01 0.00 -0.01 -0.05 -0.09 0.05 0.04 0.02 12 6 0.00 0.01 -0.01 -0.09 -0.08 -0.03 0.02 0.01 0.03 13 1 0.35 0.42 0.20 -0.16 -0.07 -0.03 -0.01 0.03 0.04 14 1 -0.31 -0.32 0.38 -0.16 -0.07 -0.02 0.04 0.00 0.05 15 1 -0.05 -0.10 -0.56 -0.04 -0.18 -0.02 0.02 0.01 0.05 16 8 0.00 0.00 -0.01 0.13 0.05 0.10 -0.04 -0.01 0.04 17 8 0.00 0.00 0.00 -0.02 -0.14 0.03 -0.02 0.02 -0.01 18 1 0.00 0.01 0.00 0.40 0.42 -0.40 0.23 0.46 -0.28 19 8 0.01 -0.02 0.01 -0.12 0.01 -0.08 0.06 -0.01 0.03 20 8 -0.01 0.01 0.02 -0.06 0.01 0.08 0.03 0.01 -0.03 10 11 12 A A A Frequencies -- 313.4332 340.5551 365.2650 Red. masses -- 3.6587 2.3268 6.0668 Frc consts -- 0.2118 0.1590 0.4769 IR Inten -- 1.8138 0.6112 4.4331 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.16 -0.06 0.37 -0.25 0.02 -0.14 0.13 -0.06 2 6 -0.01 0.09 -0.09 0.20 -0.06 -0.03 -0.06 0.05 -0.02 3 1 0.08 0.08 -0.08 0.17 -0.11 0.02 -0.10 0.10 -0.06 4 1 -0.06 0.02 -0.13 0.33 0.14 -0.20 -0.10 -0.02 0.12 5 6 0.00 0.13 -0.05 -0.01 -0.01 0.02 0.07 0.00 -0.05 6 1 0.04 0.17 -0.09 0.05 -0.02 0.02 0.09 0.00 -0.05 7 6 -0.05 0.01 0.02 -0.04 -0.03 -0.13 -0.06 -0.03 0.02 8 1 -0.14 0.07 0.05 -0.10 -0.33 -0.28 -0.21 -0.11 -0.02 9 1 -0.13 -0.01 0.06 0.01 0.20 -0.39 0.03 0.05 -0.09 10 6 -0.01 -0.10 0.03 -0.04 0.07 0.04 -0.18 0.08 0.19 11 1 -0.04 -0.07 0.04 0.01 0.11 0.07 -0.23 0.17 0.24 12 6 0.22 0.14 0.03 -0.07 0.05 0.00 -0.18 0.13 0.01 13 1 0.36 0.15 0.04 -0.06 0.04 0.00 -0.07 0.06 -0.03 14 1 0.49 0.09 0.02 -0.11 0.06 0.00 -0.28 0.19 -0.03 15 1 0.07 0.45 0.06 -0.06 0.03 -0.02 -0.20 0.14 -0.08 16 8 0.03 0.11 0.04 -0.03 0.02 0.08 0.20 -0.06 -0.02 17 8 -0.13 -0.10 0.05 -0.10 -0.04 0.04 0.27 -0.02 -0.07 18 1 -0.03 -0.09 -0.03 -0.11 -0.18 0.07 0.31 0.11 -0.12 19 8 0.00 -0.13 0.04 0.03 0.03 0.06 -0.08 0.04 0.18 20 8 -0.05 -0.14 -0.09 0.03 -0.01 -0.06 -0.03 -0.19 -0.19 13 14 15 A A A Frequencies -- 453.1036 471.9008 563.9564 Red. masses -- 2.9940 2.4539 3.1751 Frc consts -- 0.3622 0.3220 0.5950 IR Inten -- 3.4949 3.9576 1.1469 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.13 -0.01 -0.16 -0.07 -0.27 0.20 -0.19 0.17 2 6 -0.04 0.05 -0.04 -0.04 -0.14 0.09 0.01 0.01 -0.01 3 1 -0.02 0.11 -0.09 -0.05 -0.47 0.36 0.16 -0.06 0.04 4 1 -0.09 -0.02 0.04 -0.15 -0.30 -0.03 0.13 0.19 -0.35 5 6 0.03 0.00 -0.06 0.07 0.12 0.17 -0.19 0.07 0.05 6 1 0.09 0.01 -0.07 0.00 0.06 0.23 -0.43 0.08 0.07 7 6 0.00 -0.09 0.00 0.00 0.05 -0.02 -0.06 0.22 -0.03 8 1 -0.23 -0.23 -0.06 -0.02 -0.24 -0.17 -0.12 0.08 -0.10 9 1 0.10 0.04 -0.16 -0.13 0.29 -0.24 -0.14 0.31 -0.11 10 6 0.07 -0.09 0.21 0.02 -0.01 0.01 0.07 -0.02 0.04 11 1 0.04 -0.16 0.17 0.03 -0.01 0.01 0.19 -0.05 0.03 12 6 0.10 -0.14 -0.09 0.02 -0.01 -0.01 0.12 -0.07 -0.02 13 1 0.37 -0.38 -0.22 0.04 -0.04 -0.02 0.25 -0.13 -0.06 14 1 -0.20 0.05 -0.22 0.01 0.01 -0.02 0.08 -0.01 -0.07 15 1 0.07 -0.18 -0.33 0.02 -0.01 -0.02 0.07 0.00 -0.10 16 8 0.00 0.05 0.01 0.03 0.08 -0.16 -0.03 -0.16 0.06 17 8 -0.06 -0.02 0.02 0.00 -0.02 0.00 0.13 0.04 -0.04 18 1 -0.02 -0.02 -0.01 -0.07 -0.03 0.06 0.07 0.06 0.01 19 8 -0.09 0.18 0.02 -0.03 0.00 0.00 -0.05 0.00 -0.01 20 8 0.03 0.04 -0.01 -0.02 -0.03 -0.01 -0.03 -0.04 -0.02 16 17 18 A A A Frequencies -- 579.4858 808.4675 861.5104 Red. masses -- 3.5963 2.5556 2.3580 Frc consts -- 0.7115 0.9842 1.0311 IR Inten -- 15.7010 4.7102 0.8195 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.03 -0.06 0.11 -0.14 -0.05 0.14 -0.47 2 6 0.01 -0.01 0.02 0.01 0.05 -0.08 0.00 0.15 -0.15 3 1 -0.01 0.04 -0.02 -0.08 0.11 -0.13 -0.03 -0.12 0.07 4 1 0.00 -0.02 0.09 -0.02 0.00 0.06 -0.07 0.07 -0.35 5 6 0.05 -0.04 -0.02 0.03 -0.01 0.02 0.00 0.05 0.13 6 1 0.03 -0.04 -0.02 -0.13 0.07 -0.02 -0.12 -0.04 0.22 7 6 0.22 0.10 -0.03 0.11 0.03 0.13 0.05 -0.12 0.07 8 1 0.41 0.29 0.07 -0.08 -0.48 -0.12 0.19 -0.30 -0.02 9 1 0.31 -0.10 0.16 0.30 0.42 -0.34 -0.10 0.02 -0.05 10 6 0.16 0.16 0.00 0.04 0.05 0.13 0.00 0.00 -0.09 11 1 0.29 0.27 0.06 -0.17 -0.18 -0.01 -0.17 0.15 -0.01 12 6 0.02 -0.02 0.00 -0.06 0.07 0.03 0.04 -0.02 -0.04 13 1 -0.12 -0.04 -0.01 0.00 -0.05 -0.03 -0.26 0.15 0.06 14 1 -0.25 0.02 0.02 -0.21 0.20 -0.05 0.10 -0.19 0.11 15 1 0.16 -0.33 -0.03 -0.06 0.03 -0.03 0.16 -0.20 0.14 16 8 -0.06 0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.08 0.02 17 8 -0.10 0.03 0.03 -0.02 0.02 0.01 0.01 0.02 0.00 18 1 -0.08 0.01 0.01 -0.02 0.02 0.00 -0.02 0.02 0.01 19 8 -0.13 -0.02 0.08 0.02 -0.13 -0.17 -0.01 0.05 0.08 20 8 -0.09 -0.17 -0.10 -0.03 -0.01 0.04 0.00 -0.01 -0.02 19 20 21 A A A Frequencies -- 911.7843 917.0411 970.2930 Red. masses -- 1.6967 1.9912 1.8425 Frc consts -- 0.8311 0.9866 1.0220 IR Inten -- 1.8711 10.2470 5.3268 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.14 0.02 0.07 -0.13 0.39 0.12 -0.19 0.28 2 6 0.06 -0.06 -0.01 -0.05 -0.06 0.02 -0.09 0.00 -0.01 3 1 -0.16 0.21 -0.21 0.04 0.17 -0.17 0.13 0.04 -0.05 4 1 0.01 -0.15 0.50 0.08 0.13 0.02 0.05 0.22 -0.32 5 6 0.08 -0.02 -0.04 -0.12 -0.02 -0.01 -0.08 -0.02 0.03 6 1 -0.11 0.15 -0.16 -0.10 0.14 -0.14 -0.05 0.02 0.00 7 6 0.01 0.12 0.06 -0.03 -0.07 0.09 0.17 0.00 0.01 8 1 -0.03 -0.16 -0.08 -0.11 -0.29 -0.02 0.30 -0.15 -0.07 9 1 -0.06 0.34 -0.16 0.01 0.11 -0.11 0.34 0.05 -0.09 10 6 -0.06 -0.03 -0.06 0.03 0.10 -0.02 -0.04 -0.08 -0.01 11 1 -0.16 0.06 -0.01 -0.21 0.16 0.01 -0.01 -0.10 -0.02 12 6 0.02 -0.08 -0.05 0.10 -0.01 -0.04 -0.09 -0.05 -0.02 13 1 -0.04 0.15 0.07 -0.31 0.11 0.04 0.15 0.08 0.04 14 1 0.35 -0.27 0.08 -0.03 -0.14 0.11 0.30 -0.12 -0.02 15 1 -0.04 0.10 0.11 0.31 -0.39 0.15 -0.30 0.39 0.00 16 8 -0.01 -0.04 0.01 0.03 0.13 -0.02 0.05 0.07 -0.03 17 8 -0.03 0.02 0.01 0.05 -0.05 -0.01 -0.01 0.00 0.00 18 1 -0.02 0.03 0.00 0.04 -0.05 0.00 0.02 -0.03 -0.01 19 8 -0.01 0.05 0.06 -0.01 -0.01 -0.01 -0.01 0.03 0.04 20 8 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1017.0894 1027.5253 1075.6776 Red. masses -- 2.8347 1.9859 2.8123 Frc consts -- 1.7277 1.2353 1.9172 IR Inten -- 6.8883 3.6829 6.1878 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.18 0.10 -0.02 0.05 -0.29 -0.09 0.16 -0.16 2 6 -0.05 0.01 0.07 0.03 0.06 0.03 0.04 0.01 -0.09 3 1 0.16 -0.19 0.22 0.00 -0.22 0.25 -0.14 0.15 -0.20 4 1 0.01 0.10 -0.30 -0.06 -0.09 -0.12 -0.02 -0.07 0.15 5 6 0.02 0.02 -0.07 0.00 -0.05 -0.04 -0.10 -0.12 0.12 6 1 0.14 -0.14 0.04 0.22 -0.24 0.09 -0.05 -0.12 0.12 7 6 -0.01 0.01 0.00 -0.01 0.05 -0.02 -0.09 -0.01 0.00 8 1 -0.38 0.12 0.06 -0.15 0.14 0.03 0.38 -0.04 -0.02 9 1 0.23 -0.04 -0.02 0.45 -0.06 -0.02 -0.05 -0.05 0.03 10 6 -0.04 0.04 0.06 -0.07 0.10 0.08 -0.09 0.19 -0.01 11 1 -0.35 0.06 0.07 -0.22 0.12 0.09 0.21 0.20 -0.01 12 6 0.04 -0.02 -0.06 0.03 -0.10 -0.05 0.05 -0.12 0.07 13 1 -0.21 0.17 0.05 0.05 0.11 0.07 0.49 -0.29 -0.02 14 1 0.14 -0.21 0.11 0.36 -0.28 0.06 0.16 0.03 -0.10 15 1 0.13 -0.14 0.15 -0.03 0.10 0.12 -0.10 0.13 -0.12 16 8 0.18 -0.14 -0.05 -0.10 0.07 0.04 0.14 0.02 -0.04 17 8 -0.16 0.13 0.06 0.08 -0.07 -0.03 -0.06 0.05 0.03 18 1 0.03 0.02 -0.08 0.00 -0.02 0.03 0.09 -0.06 -0.07 19 8 0.00 -0.02 -0.03 -0.01 -0.02 -0.05 0.00 -0.03 -0.03 20 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1144.3199 1147.1725 1175.0753 Red. masses -- 2.1144 1.9382 2.4672 Frc consts -- 1.6313 1.5028 2.0071 IR Inten -- 32.9357 7.5106 16.0378 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.17 0.38 -0.06 0.10 -0.07 -0.01 0.01 0.07 2 6 -0.11 -0.05 -0.07 0.04 -0.01 -0.02 0.03 -0.03 0.08 3 1 0.18 0.25 -0.33 -0.09 0.05 -0.06 -0.02 -0.11 0.16 4 1 0.13 0.31 -0.17 -0.02 -0.10 0.18 0.01 -0.07 0.18 5 6 0.19 0.05 0.10 -0.07 0.01 0.03 -0.02 0.23 -0.09 6 1 0.40 0.08 0.04 -0.20 0.06 0.02 -0.41 0.50 -0.27 7 6 -0.04 -0.02 -0.01 -0.04 -0.06 -0.02 0.07 -0.16 -0.04 8 1 0.00 0.08 0.04 -0.06 0.03 0.03 0.29 -0.05 0.00 9 1 -0.26 -0.01 0.06 -0.15 -0.15 0.10 0.10 -0.22 0.01 10 6 -0.01 0.09 0.06 0.17 -0.01 0.12 -0.08 0.10 0.03 11 1 0.05 0.18 0.10 0.42 0.19 0.23 -0.12 0.15 0.05 12 6 0.00 -0.05 -0.01 -0.10 0.01 -0.11 0.00 -0.06 0.03 13 1 0.10 0.03 0.03 -0.20 0.41 0.10 0.23 -0.12 0.00 14 1 0.16 -0.09 0.00 0.27 -0.24 0.07 0.11 -0.01 -0.04 15 1 -0.06 0.09 0.04 -0.16 0.26 0.19 -0.06 0.05 -0.03 16 8 -0.08 -0.05 -0.02 0.03 0.00 0.00 -0.03 -0.07 0.02 17 8 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 18 1 -0.10 0.05 0.07 0.02 -0.01 -0.02 -0.09 0.11 0.06 19 8 -0.01 -0.02 -0.03 -0.03 -0.01 -0.04 -0.01 -0.03 -0.02 20 8 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1189.3230 1272.0506 1288.0299 Red. masses -- 2.1315 3.2822 2.0977 Frc consts -- 1.7764 3.1292 2.0505 IR Inten -- 13.4208 6.4285 10.2897 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.13 -0.04 -0.08 0.11 0.08 0.06 -0.09 -0.06 2 6 -0.03 0.05 0.07 0.02 -0.05 -0.04 -0.02 0.04 0.03 3 1 0.12 -0.21 0.27 -0.08 0.11 -0.15 0.08 -0.09 0.12 4 1 -0.05 0.02 -0.22 0.06 0.00 0.17 -0.04 0.00 -0.12 5 6 0.05 -0.03 -0.13 -0.04 0.11 0.08 0.04 -0.07 -0.06 6 1 0.08 -0.02 -0.14 0.20 0.03 0.12 -0.18 0.04 -0.13 7 6 -0.06 -0.05 0.16 -0.03 -0.05 -0.01 0.02 0.02 -0.02 8 1 -0.25 -0.31 0.02 -0.44 0.06 0.06 0.54 -0.06 -0.08 9 1 -0.19 0.21 -0.09 0.63 -0.21 -0.03 -0.59 0.11 0.06 10 6 0.10 0.09 -0.12 0.03 0.02 -0.06 -0.07 -0.03 0.10 11 1 0.47 0.12 -0.11 0.06 -0.06 -0.11 0.00 0.22 0.24 12 6 -0.05 -0.04 0.03 -0.02 -0.01 0.01 0.02 0.01 -0.02 13 1 0.23 -0.04 0.02 0.04 -0.02 0.00 -0.06 0.01 -0.01 14 1 0.14 0.05 -0.10 0.08 0.01 -0.03 -0.03 -0.08 0.08 15 1 -0.18 0.21 -0.08 -0.04 0.01 -0.06 0.07 -0.05 0.08 16 8 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 0.02 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.01 0.00 -0.06 0.06 0.04 0.04 -0.04 -0.02 19 8 0.00 0.02 0.02 0.18 0.17 -0.05 0.12 0.09 -0.09 20 8 -0.02 -0.03 0.00 -0.18 -0.16 0.07 -0.10 -0.08 0.05 31 32 33 A A A Frequencies -- 1314.7201 1364.1050 1366.5166 Red. masses -- 1.2827 1.2254 1.2444 Frc consts -- 1.3062 1.3434 1.3692 IR Inten -- 0.3558 13.3418 15.7655 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 0.05 -0.06 0.08 -0.02 -0.03 0.06 -0.03 2 6 0.00 0.01 0.00 0.02 -0.01 0.01 0.03 0.01 0.02 3 1 0.00 -0.06 0.06 -0.07 0.01 0.00 -0.11 -0.01 0.04 4 1 -0.03 -0.04 0.06 0.03 0.01 -0.02 -0.02 -0.06 -0.05 5 6 -0.02 0.04 -0.01 -0.06 0.01 0.00 -0.09 0.00 0.00 6 1 0.45 0.08 -0.12 0.32 -0.02 -0.03 0.57 0.14 -0.21 7 6 -0.09 0.02 0.05 0.03 0.02 0.02 0.01 0.00 -0.01 8 1 0.48 -0.15 -0.05 -0.08 -0.05 -0.01 0.21 -0.02 -0.03 9 1 0.38 0.01 -0.07 -0.01 0.02 0.02 -0.31 0.05 0.03 10 6 -0.06 -0.05 0.02 0.03 -0.08 -0.04 0.08 0.05 0.03 11 1 0.50 0.00 0.05 -0.24 0.74 0.40 -0.40 -0.35 -0.19 12 6 0.03 0.04 -0.03 0.00 -0.01 0.05 -0.02 -0.02 -0.01 13 1 -0.13 0.02 -0.03 -0.01 -0.07 0.02 0.06 0.09 0.05 14 1 -0.06 -0.07 0.08 -0.10 0.13 -0.06 0.04 0.02 -0.05 15 1 0.11 -0.10 0.05 -0.09 0.11 -0.13 -0.04 0.05 0.05 16 8 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 -0.09 0.09 0.05 -0.07 0.06 0.04 -0.18 0.17 0.10 19 8 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.01 0.02 20 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1395.3283 1405.2984 1416.7802 Red. masses -- 1.2078 1.1771 1.2825 Frc consts -- 1.3855 1.3696 1.5168 IR Inten -- 2.2642 46.0562 5.1664 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.06 -0.38 0.03 0.00 0.16 0.09 -0.07 0.08 2 6 0.01 0.00 0.09 0.00 0.00 -0.03 -0.01 0.03 -0.03 3 1 0.00 0.24 -0.12 0.01 -0.14 0.09 0.06 -0.10 0.08 4 1 0.04 0.07 -0.36 0.00 0.00 0.16 -0.05 -0.03 0.09 5 6 0.01 -0.06 0.06 -0.01 0.04 -0.02 0.03 -0.03 0.02 6 1 0.02 0.53 -0.44 0.17 -0.04 0.02 -0.14 0.14 -0.09 7 6 -0.01 0.00 -0.02 -0.03 0.00 0.01 -0.04 0.01 -0.01 8 1 -0.11 0.05 0.01 0.19 -0.05 -0.03 0.06 -0.01 -0.02 9 1 0.15 -0.05 -0.01 0.03 -0.01 0.00 0.14 -0.07 0.01 10 6 -0.01 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 11 1 0.07 0.01 0.01 -0.20 -0.01 -0.01 -0.07 -0.04 -0.04 12 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.10 -0.10 0.00 13 1 -0.03 -0.01 -0.01 0.03 0.03 0.03 -0.36 0.31 0.21 14 1 0.00 0.00 0.01 0.01 0.04 -0.04 -0.46 0.24 -0.20 15 1 0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.19 0.47 0.00 16 8 -0.02 -0.01 -0.02 -0.05 -0.01 -0.02 0.01 0.00 0.00 17 8 0.00 0.01 0.02 0.01 0.03 0.05 0.00 0.00 0.00 18 1 0.20 -0.19 -0.11 0.62 -0.53 -0.34 -0.06 0.05 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1421.3708 1425.4592 1482.1684 Red. masses -- 1.6421 1.4157 1.0844 Frc consts -- 1.9547 1.6948 1.4036 IR Inten -- 12.3619 31.8755 1.3579 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.13 -0.11 -0.19 0.08 -0.31 0.03 0.03 0.18 2 6 0.03 -0.05 0.04 0.00 -0.07 0.08 0.02 0.01 -0.01 3 1 -0.13 0.18 -0.15 0.05 0.32 -0.25 -0.26 -0.02 0.03 4 1 0.07 0.02 -0.14 0.15 0.17 -0.27 -0.06 -0.10 -0.14 5 6 -0.07 0.07 -0.04 0.03 0.06 -0.07 0.01 -0.01 0.01 6 1 0.29 -0.25 0.17 -0.18 -0.34 0.29 -0.03 0.03 -0.02 7 6 0.13 -0.03 0.02 -0.10 0.00 0.02 -0.02 -0.07 0.01 8 1 -0.24 0.01 0.05 0.43 -0.02 -0.01 0.12 0.53 0.29 9 1 -0.32 0.12 0.00 0.16 0.03 -0.09 0.04 0.38 -0.47 10 6 -0.11 0.03 0.02 0.07 -0.01 0.00 0.02 0.00 0.00 11 1 0.42 -0.11 -0.06 -0.22 -0.04 -0.02 -0.03 0.03 0.01 12 6 0.07 -0.04 -0.02 0.00 -0.02 0.00 0.01 0.01 0.00 13 1 -0.20 0.09 0.05 0.00 0.10 0.06 -0.08 -0.16 -0.08 14 1 -0.27 0.00 0.01 -0.05 0.08 -0.07 -0.05 -0.12 0.14 15 1 -0.05 0.23 0.08 -0.03 0.06 0.01 -0.06 0.13 -0.03 16 8 -0.02 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.15 -0.09 -0.04 0.02 0.02 0.01 -0.01 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.0712 1495.9791 1506.2737 Red. masses -- 1.0558 1.0687 1.0490 Frc consts -- 1.3867 1.4091 1.4022 IR Inten -- 1.9871 4.0161 7.8487 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.21 -0.35 0.15 -0.25 -0.25 0.01 -0.02 -0.03 2 6 -0.04 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 3 1 0.51 0.06 -0.07 0.32 0.10 -0.09 0.05 -0.01 0.00 4 1 0.00 0.03 0.35 -0.09 -0.11 0.23 0.00 0.01 0.05 5 6 -0.03 0.01 0.00 -0.03 0.01 0.01 0.00 0.00 0.01 6 1 0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.02 -0.01 7 6 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 8 1 0.00 0.04 0.03 0.01 0.25 0.14 -0.04 0.08 0.04 9 1 -0.02 0.03 -0.04 -0.03 0.19 -0.21 0.04 0.05 -0.07 10 6 0.03 0.01 -0.01 -0.03 -0.02 0.01 0.00 -0.02 -0.03 11 1 -0.08 -0.01 -0.02 0.07 0.02 0.03 -0.02 0.08 0.03 12 6 0.02 0.02 -0.01 -0.02 -0.02 0.02 -0.02 -0.01 -0.04 13 1 -0.09 -0.34 -0.18 0.02 0.33 0.19 0.56 0.15 0.04 14 1 -0.14 -0.26 0.30 0.22 0.28 -0.33 -0.38 0.04 0.01 15 1 -0.10 0.26 0.03 0.08 -0.27 -0.15 0.12 -0.02 0.68 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1515.6383 3050.6476 3058.6732 Red. masses -- 1.0460 1.0386 1.0430 Frc consts -- 1.4158 5.6949 5.7493 IR Inten -- 11.8256 11.6896 1.7010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.41 -0.01 -0.39 -0.31 0.06 0.01 0.00 0.00 2 6 -0.02 -0.03 -0.02 0.00 0.01 -0.05 0.00 0.00 0.00 3 1 0.24 -0.31 0.20 0.03 0.47 0.56 0.00 0.01 0.01 4 1 0.36 0.53 0.18 0.38 -0.25 -0.02 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 0.01 6 1 0.00 0.05 -0.08 -0.01 -0.06 -0.08 -0.01 -0.08 -0.10 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 8 1 0.01 0.13 0.07 0.00 -0.01 0.02 -0.01 0.13 -0.27 9 1 -0.03 0.10 -0.10 0.00 -0.01 -0.01 0.08 0.29 0.29 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.03 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 13 1 -0.03 0.05 0.03 0.00 0.00 0.00 0.00 -0.24 0.48 14 1 0.04 0.04 -0.05 0.00 0.00 0.00 -0.08 -0.34 -0.35 15 1 0.01 -0.04 -0.04 0.00 0.00 0.00 0.37 0.19 -0.07 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.0058 3071.8577 3097.4485 Red. masses -- 1.0550 1.0819 1.0890 Frc consts -- 5.8278 6.0152 6.1558 IR Inten -- 18.0279 12.6436 1.9253 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 0.00 -0.12 -0.09 0.02 0.07 0.05 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 3 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.06 0.07 4 1 -0.02 0.01 0.00 0.10 -0.06 0.00 0.01 -0.01 0.00 5 6 0.00 0.01 0.02 -0.01 -0.05 -0.06 0.00 0.01 0.01 6 1 -0.03 -0.16 -0.19 0.10 0.59 0.69 -0.01 -0.07 -0.08 7 6 -0.01 -0.05 0.00 0.00 -0.02 0.02 0.01 0.01 0.04 8 1 -0.01 0.20 -0.43 -0.01 0.14 -0.30 -0.01 0.14 -0.27 9 1 0.13 0.45 0.44 0.02 0.07 0.07 -0.06 -0.22 -0.20 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 11 1 0.00 -0.02 0.03 0.00 -0.02 0.05 0.00 -0.42 0.76 12 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.16 -0.32 0.00 0.01 -0.02 0.00 0.05 -0.10 14 1 0.05 0.21 0.22 0.00 0.01 0.01 -0.02 -0.07 -0.07 15 1 -0.24 -0.12 0.05 -0.01 -0.01 0.00 0.07 0.04 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3114.7402 3130.2430 3139.4868 Red. masses -- 1.1000 1.1008 1.1017 Frc consts -- 6.2878 6.3548 6.3980 IR Inten -- 14.3800 21.7345 20.2338 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.00 0.56 0.43 -0.11 0.16 0.14 -0.03 2 6 0.00 0.01 0.00 -0.03 -0.08 -0.03 -0.04 0.02 0.01 3 1 0.00 -0.02 -0.02 0.02 0.39 0.49 -0.01 -0.08 -0.10 4 1 0.06 -0.04 0.00 -0.19 0.10 0.00 0.38 -0.26 -0.01 5 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 0.10 0.11 0.02 0.11 0.13 0.00 -0.01 -0.01 7 6 -0.01 -0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.01 -0.31 0.61 0.00 -0.02 0.04 0.00 -0.04 0.07 9 1 0.11 0.38 0.35 0.01 0.04 0.04 0.02 0.05 0.05 10 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 -0.01 -0.19 0.35 0.00 0.03 -0.06 0.00 -0.08 0.15 12 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.07 13 1 0.00 0.08 -0.15 0.00 -0.01 0.03 0.00 -0.25 0.48 14 1 -0.03 -0.11 -0.11 0.00 0.02 0.01 0.09 0.43 0.43 15 1 0.04 0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3140.7597 3151.6161 3837.4123 Red. masses -- 1.1009 1.1028 1.0684 Frc consts -- 6.3984 6.4539 9.2700 IR Inten -- 16.9898 9.5098 41.2979 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.26 -0.05 0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.11 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.60 -0.40 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 -0.07 0.00 0.01 -0.02 0.00 0.00 0.00 9 1 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.08 -0.14 0.00 0.05 -0.09 0.00 0.00 0.00 12 6 0.01 0.01 0.04 -0.07 -0.06 0.02 0.00 0.00 0.00 13 1 0.00 0.15 -0.28 -0.02 0.16 -0.34 0.00 0.00 0.00 14 1 -0.06 -0.26 -0.26 0.04 0.22 0.24 0.00 0.00 0.00 15 1 -0.03 -0.01 0.01 0.76 0.37 -0.14 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 0.04 0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 -0.13 -0.78 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 594.214592308.370292521.81802 X 0.99935 -0.03566 0.00558 Y 0.03589 0.99810 -0.05008 Z -0.00378 0.05024 0.99873 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14576 0.03752 0.03435 Rotational constants (GHZ): 3.03719 0.78182 0.71565 Zero-point vibrational energy 435684.7 (Joules/Mol) 104.13114 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.27 100.38 127.67 206.08 219.45 (Kelvin) 325.70 337.63 371.03 398.77 450.96 489.98 525.53 651.91 678.96 811.41 833.75 1163.20 1239.52 1311.85 1319.42 1396.03 1463.36 1478.38 1547.66 1646.42 1650.52 1690.67 1711.17 1830.19 1853.19 1891.59 1962.64 1966.11 2007.56 2021.91 2038.43 2045.03 2050.92 2132.51 2148.19 2152.38 2167.19 2180.66 4389.20 4400.74 4405.54 4419.71 4456.53 4481.41 4503.72 4517.02 4518.85 4534.47 5521.17 Zero-point correction= 0.165944 (Hartree/Particle) Thermal correction to Energy= 0.176977 Thermal correction to Enthalpy= 0.177922 Thermal correction to Gibbs Free Energy= 0.128164 Sum of electronic and zero-point Energies= -497.699345 Sum of electronic and thermal Energies= -497.688311 Sum of electronic and thermal Enthalpies= -497.687367 Sum of electronic and thermal Free Energies= -497.737124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.055 38.442 104.723 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.627 Vibrational 109.278 32.480 33.105 Vibration 1 0.594 1.981 5.269 Vibration 2 0.598 1.969 4.160 Vibration 3 0.602 1.957 3.688 Vibration 4 0.616 1.910 2.760 Vibration 5 0.619 1.900 2.640 Vibration 6 0.650 1.801 1.908 Vibration 7 0.654 1.788 1.843 Vibration 8 0.667 1.749 1.676 Vibration 9 0.678 1.716 1.551 Vibration 10 0.701 1.648 1.344 Vibration 11 0.720 1.594 1.210 Vibration 12 0.738 1.544 1.100 Vibration 13 0.812 1.354 0.786 Vibration 14 0.829 1.312 0.732 Vibration 15 0.920 1.109 0.516 Vibration 16 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.111859D-58 -58.951329 -135.740450 Total V=0 0.238363D+18 17.377238 40.012569 Vib (Bot) 0.136157D-72 -72.865959 -167.780071 Vib (Bot) 1 0.519789D+01 0.715827 1.648253 Vib (Bot) 2 0.295636D+01 0.470757 1.083959 Vib (Bot) 3 0.231766D+01 0.365050 0.840558 Vib (Bot) 4 0.141840D+01 0.151797 0.349526 Vib (Bot) 5 0.132842D+01 0.123336 0.283991 Vib (Bot) 6 0.871444D+00 -0.059761 -0.137604 Vib (Bot) 7 0.837596D+00 -0.076966 -0.177220 Vib (Bot) 8 0.753963D+00 -0.122650 -0.282412 Vib (Bot) 9 0.694721D+00 -0.158189 -0.364244 Vib (Bot) 10 0.602089D+00 -0.220339 -0.507350 Vib (Bot) 11 0.545051D+00 -0.263563 -0.606876 Vib (Bot) 12 0.500034D+00 -0.301000 -0.693079 Vib (Bot) 13 0.377518D+00 -0.423063 -0.974138 Vib (Bot) 14 0.356863D+00 -0.447499 -1.030403 Vib (Bot) 15 0.274530D+00 -0.561410 -1.292694 Vib (Bot) 16 0.263096D+00 -0.579885 -1.335235 Vib (V=0) 0.290140D+04 3.462607 7.972948 Vib (V=0) 1 0.572189D+01 0.757539 1.744298 Vib (V=0) 2 0.349834D+01 0.543863 1.252290 Vib (V=0) 3 0.287098D+01 0.458030 1.054654 Vib (V=0) 4 0.200394D+01 0.301885 0.695117 Vib (V=0) 5 0.191940D+01 0.283166 0.652014 Vib (V=0) 6 0.150470D+01 0.177449 0.408591 Vib (V=0) 7 0.147548D+01 0.168934 0.388985 Vib (V=0) 8 0.140469D+01 0.147580 0.339815 Vib (V=0) 9 0.135594D+01 0.132241 0.304497 Vib (V=0) 10 0.128263D+01 0.108102 0.248913 Vib (V=0) 11 0.123965D+01 0.093299 0.214828 Vib (V=0) 12 0.120713D+01 0.081754 0.188246 Vib (V=0) 13 0.112651D+01 0.051737 0.119128 Vib (V=0) 14 0.111429D+01 0.046998 0.108217 Vib (V=0) 15 0.107041D+01 0.029550 0.068041 Vib (V=0) 16 0.106500D+01 0.027348 0.062970 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.665775D+06 5.823328 13.408708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002314 -0.000001666 0.000002964 2 6 0.000006285 0.000008675 0.000006009 3 1 0.000002181 -0.000004108 0.000003451 4 1 -0.000003992 -0.000003966 -0.000000686 5 6 -0.000007921 -0.000007946 -0.000011560 6 1 0.000006617 0.000001736 -0.000001838 7 6 -0.000008656 -0.000005869 0.000004774 8 1 -0.000001388 -0.000000233 -0.000004438 9 1 0.000001793 -0.000005390 -0.000000157 10 6 -0.000013326 0.000000998 -0.000009231 11 1 0.000000827 0.000005664 0.000004539 12 6 -0.000003135 0.000008598 0.000005052 13 1 0.000000458 0.000000278 -0.000006003 14 1 0.000001414 -0.000004385 -0.000001556 15 1 0.000003707 0.000000559 -0.000000881 16 8 0.000000273 0.000000153 0.000006960 17 8 0.000003464 0.000002712 -0.000007642 18 1 -0.000005141 -0.000004251 0.000007156 19 8 0.000052424 0.000030631 0.000029909 20 8 -0.000038199 -0.000022190 -0.000026821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052424 RMS 0.000012045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049962 RMS 0.000006971 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 --- 0.00158 0.00223 0.00267 0.00352 0.00382 Eigenvalues --- 0.00693 0.00983 0.03367 0.03702 0.03775 Eigenvalues --- 0.04097 0.04422 0.04453 0.04507 0.04611 Eigenvalues --- 0.05411 0.05524 0.06763 0.07031 0.07425 Eigenvalues --- 0.11150 0.12242 0.12513 0.12837 0.13381 Eigenvalues --- 0.14100 0.14414 0.17670 0.18077 0.18533 Eigenvalues --- 0.19085 0.20119 0.22142 0.24592 0.27111 Eigenvalues --- 0.28659 0.29919 0.30835 0.32040 0.33131 Eigenvalues --- 0.33593 0.33817 0.33894 0.34175 0.34288 Eigenvalues --- 0.34410 0.34649 0.34791 0.34936 0.35034 Eigenvalues --- 0.35190 0.43859 0.52798 0.53783 Angle between quadratic step and forces= 78.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022451 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R2 2.06261 0.00000 0.00000 0.00001 0.00001 2.06262 R3 2.05723 0.00000 0.00000 0.00000 0.00000 2.05724 R4 2.86772 0.00001 0.00000 0.00004 0.00004 2.86776 R5 2.06348 0.00000 0.00000 0.00001 0.00001 2.06349 R6 2.88190 -0.00001 0.00000 -0.00001 -0.00001 2.88190 R7 2.69594 0.00000 0.00000 -0.00003 -0.00003 2.69591 R8 2.06193 0.00000 0.00000 0.00001 0.00001 2.06195 R9 2.06443 0.00000 0.00000 0.00001 0.00001 2.06444 R10 2.86378 0.00001 0.00000 0.00002 0.00002 2.86381 R11 2.05922 0.00001 0.00000 0.00002 0.00002 2.05923 R12 2.86007 0.00000 0.00000 0.00000 0.00000 2.86007 R13 2.76032 0.00001 0.00000 0.00002 0.00002 2.76034 R14 2.05974 0.00000 0.00000 0.00002 0.00002 2.05976 R15 2.05911 0.00000 0.00000 0.00001 0.00001 2.05912 R16 2.05636 0.00000 0.00000 0.00001 0.00001 2.05637 R17 2.69020 0.00000 0.00000 0.00002 0.00002 2.69022 R18 1.81793 0.00001 0.00000 0.00001 0.00001 1.81795 R19 2.45646 -0.00005 0.00000 -0.00011 -0.00011 2.45635 A1 1.89883 0.00000 0.00000 -0.00001 -0.00001 1.89882 A2 1.87077 0.00000 0.00000 0.00005 0.00005 1.87082 A3 1.93409 0.00000 0.00000 0.00003 0.00003 1.93413 A4 1.90248 0.00000 0.00000 -0.00001 -0.00001 1.90247 A5 1.93492 0.00000 0.00000 -0.00002 -0.00002 1.93490 A6 1.92129 0.00000 0.00000 -0.00004 -0.00004 1.92125 A7 1.91858 0.00000 0.00000 0.00001 0.00001 1.91859 A8 1.99170 -0.00001 0.00000 -0.00003 -0.00003 1.99167 A9 1.95032 0.00000 0.00000 0.00000 0.00000 1.95032 A10 1.91554 0.00000 0.00000 -0.00006 -0.00006 1.91548 A11 1.88374 0.00000 0.00000 0.00005 0.00005 1.88378 A12 1.79833 0.00001 0.00000 0.00005 0.00005 1.79837 A13 1.89991 0.00000 0.00000 0.00001 0.00001 1.89992 A14 1.89942 0.00001 0.00000 0.00005 0.00005 1.89947 A15 2.00516 -0.00002 0.00000 -0.00008 -0.00008 2.00508 A16 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A17 1.90932 0.00001 0.00000 0.00002 0.00002 1.90934 A18 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A19 1.94817 0.00000 0.00000 0.00001 0.00001 1.94818 A20 1.97682 0.00000 0.00000 0.00000 0.00000 1.97682 A21 1.85544 0.00001 0.00000 0.00004 0.00004 1.85548 A22 1.92667 0.00000 0.00000 0.00002 0.00002 1.92669 A23 1.84407 0.00000 0.00000 -0.00002 -0.00002 1.84405 A24 1.90603 -0.00001 0.00000 -0.00007 -0.00007 1.90597 A25 1.93158 0.00000 0.00000 -0.00004 -0.00004 1.93154 A26 1.91476 0.00000 0.00000 0.00005 0.00005 1.91480 A27 1.92340 0.00000 0.00000 0.00003 0.00003 1.92343 A28 1.89478 0.00000 0.00000 -0.00003 -0.00003 1.89475 A29 1.90388 0.00000 0.00000 -0.00003 -0.00003 1.90385 A30 1.89482 0.00000 0.00000 0.00001 0.00001 1.89483 A31 1.88941 0.00000 0.00000 -0.00001 -0.00001 1.88939 A32 1.77303 0.00000 0.00000 -0.00002 -0.00002 1.77301 A33 1.95448 0.00003 0.00000 0.00010 0.00010 1.95458 D1 -0.95309 0.00000 0.00000 0.00039 0.00039 -0.95270 D2 1.20743 0.00000 0.00000 0.00030 0.00030 1.20773 D3 -3.04420 0.00000 0.00000 0.00033 0.00033 -3.04387 D4 -3.06345 0.00000 0.00000 0.00040 0.00040 -3.06305 D5 -0.90292 0.00000 0.00000 0.00030 0.00030 -0.90262 D6 1.12864 0.00000 0.00000 0.00034 0.00034 1.12897 D7 1.11332 0.00000 0.00000 0.00045 0.00045 1.11377 D8 -3.00934 0.00000 0.00000 0.00035 0.00035 -3.00898 D9 -0.97778 0.00000 0.00000 0.00039 0.00039 -0.97739 D10 -3.13941 0.00000 0.00000 0.00025 0.00025 -3.13917 D11 1.11294 0.00000 0.00000 0.00021 0.00021 1.11315 D12 -0.99188 0.00000 0.00000 0.00022 0.00022 -0.99165 D13 -0.97725 0.00000 0.00000 0.00019 0.00019 -0.97706 D14 -3.00809 0.00000 0.00000 0.00015 0.00015 -3.00794 D15 1.17029 0.00000 0.00000 0.00016 0.00016 1.17045 D16 1.02578 0.00000 0.00000 0.00024 0.00024 1.02602 D17 -1.00505 0.00000 0.00000 0.00020 0.00020 -1.00485 D18 -3.10987 0.00000 0.00000 0.00021 0.00021 -3.10965 D19 1.24512 0.00001 0.00000 0.00019 0.00019 1.24532 D20 -0.86635 0.00000 0.00000 0.00016 0.00016 -0.86619 D21 -2.89222 0.00000 0.00000 0.00018 0.00018 -2.89204 D22 0.97903 0.00000 0.00000 -0.00012 -0.00012 0.97891 D23 -3.11665 0.00000 0.00000 -0.00008 -0.00008 -3.11673 D24 -1.02352 0.00000 0.00000 -0.00013 -0.00013 -1.02365 D25 3.12152 0.00000 0.00000 -0.00015 -0.00015 3.12137 D26 -0.97416 0.00000 0.00000 -0.00011 -0.00011 -0.97427 D27 1.11898 0.00000 0.00000 -0.00016 -0.00016 1.11882 D28 -1.13819 0.00000 0.00000 -0.00014 -0.00014 -1.13833 D29 1.04931 0.00000 0.00000 -0.00010 -0.00010 1.04921 D30 -3.14074 0.00000 0.00000 -0.00015 -0.00015 -3.14089 D31 0.97330 0.00000 0.00000 0.00030 0.00030 0.97360 D32 -1.11713 0.00000 0.00000 0.00032 0.00032 -1.11681 D33 3.08068 0.00000 0.00000 0.00026 0.00026 3.08094 D34 -3.11087 0.00000 0.00000 0.00033 0.00033 -3.11054 D35 1.08188 0.00000 0.00000 0.00036 0.00036 1.08224 D36 -1.00350 0.00000 0.00000 0.00030 0.00030 -1.00320 D37 -1.09071 0.00000 0.00000 0.00029 0.00029 -1.09042 D38 3.10204 0.00000 0.00000 0.00031 0.00031 3.10235 D39 1.01666 0.00000 0.00000 0.00025 0.00025 1.01691 D40 2.83458 0.00000 0.00000 -0.00020 -0.00020 2.83439 D41 0.76229 0.00000 0.00000 -0.00022 -0.00022 0.76207 D42 -1.31008 0.00000 0.00000 -0.00021 -0.00021 -1.31029 D43 -1.95866 0.00000 0.00000 -0.00038 -0.00038 -1.95905 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.165397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.525 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0925 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5154 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4607 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4236 -DE/DX = 0.0 ! ! R18 R(17,18) 0.962 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7951 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.1871 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8153 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0042 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8626 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0819 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9264 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.1159 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7451 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7525 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9303 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.0366 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8568 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.8285 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.887 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0593 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.3961 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5299 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6221 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2636 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.3088 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3899 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6575 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2077 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6716 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.7074 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2025 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5628 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.084 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.565 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2549 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5873 -DE/DX = 0.0 ! ! A33 A(10,19,20) 111.9835 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.6083 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 69.1808 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.4196 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.5225 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -51.7334 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 64.6662 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.7886 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -172.4223 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.0227 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -179.8751 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 63.7666 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -56.8303 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -55.9924 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -172.3507 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 67.0524 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.7729 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -57.5854 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -178.1822 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 71.3402 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -49.6382 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -165.7119 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 56.0943 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -178.571 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -58.6431 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 178.8501 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -55.8153 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 64.1127 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -65.2136 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 60.121 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -179.951 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.7661 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.007 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.5098 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.2399 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.987 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.4962 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.4932 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.7337 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.2506 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.4097 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.6762 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -75.0622 -DE/DX = 0.0 ! ! 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 2 days 13 hours 20 minutes 4.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:05:32 2017.