Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136851/Gau-10134.inp" -scrdir="/scratch/8136851/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 10139. 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 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2ts56.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 -2.00466 -1.56358 0.1204 1 -1.70205 -1.95706 -0.85271 1 -1.7332 -2.29848 0.88612 1 -3.09073 -1.43086 0.13177 6 -1.321 -0.23446 0.41032 1 -1.70829 0.21212 1.3364 6 0.22999 -0.32324 0.56223 1 0.42241 -0.89228 1.48493 6 0.86185 1.05959 0.64634 1 -0.1749 1.79248 0.07482 1 0.83051 1.4693 1.66113 6 2.12006 1.37884 -0.12156 1 2.03048 1.09227 -1.17449 1 2.33782 2.45141 -0.07549 1 2.98548 0.84699 0.30299 8 -1.6289 0.64961 -0.67039 8 -1.28287 1.9675 -0.26333 1 2.50418 -1.54952 -0.89432 8 0.70048 -1.1068 -0.53562 8 1.9589 -1.71522 -0.1041 Add virtual bond connecting atoms O17 and H10 Dist= 2.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5225 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0987 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5609 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4298 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.101 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5227 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4285 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5082 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1716 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1009 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4221 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9743 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4629 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2018 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1414 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0814 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6662 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9536 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.745 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9207 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.5227 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.4065 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.9392 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0517 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.826 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.5353 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.472 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.4796 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5206 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 107.639 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.8237 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.2828 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 120.6831 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 114.6199 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.4677 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.5902 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.9271 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.239 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.9819 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.4896 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.7142 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.0377 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 106.5443 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.8727 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.8211 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.0315 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.9483 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.4361 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.7113 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.691 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.0411 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 174.1885 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.8318 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -67.679 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 171.676 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 46.9952 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 55.6348 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -65.0102 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 170.309 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 172.127 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 51.482 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -73.1989 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 165.9539 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 46.2339 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.5436 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) 83.4434 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -136.5023 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) -34.8367 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 105.2176 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -156.0988 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -16.0445 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -154.0209 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -40.0981 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 82.7557 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 50.2727 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 170.7371 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -70.0947 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -170.5352 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -50.0709 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 69.0974 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 52.7922 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -134.8087 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004659 -1.563577 0.120396 2 1 0 -1.702049 -1.957062 -0.852714 3 1 0 -1.733197 -2.298479 0.886121 4 1 0 -3.090727 -1.430864 0.131771 5 6 0 -1.321003 -0.234460 0.410323 6 1 0 -1.708293 0.212121 1.336401 7 6 0 0.229985 -0.323241 0.562225 8 1 0 0.422407 -0.892276 1.484929 9 6 0 0.861850 1.059594 0.646343 10 1 0 -0.174895 1.792484 0.074817 11 1 0 0.830509 1.469301 1.661130 12 6 0 2.120061 1.378840 -0.121557 13 1 0 2.030482 1.092268 -1.174491 14 1 0 2.337816 2.451405 -0.075487 15 1 0 2.985477 0.846990 0.302992 16 8 0 -1.628902 0.649607 -0.670386 17 8 0 -1.282866 1.967502 -0.263334 18 1 0 2.504181 -1.549518 -0.894323 19 8 0 0.700482 -1.106803 -0.535624 20 8 0 1.958896 -1.715219 -0.104097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092404 0.000000 3 H 1.095494 1.772310 0.000000 4 H 1.094206 1.781719 1.778957 0.000000 5 C 1.522496 2.169750 2.157884 2.154274 0.000000 6 H 2.172465 3.081821 2.550781 2.462043 1.098658 7 C 2.593700 2.898996 2.803669 3.526932 1.560936 8 H 2.864131 3.333415 2.642462 3.803055 2.151041 9 C 3.921036 4.233316 4.250696 4.700003 2.548554 10 H 3.822729 4.153506 4.452246 4.346872 2.352579 11 H 4.428362 4.947042 4.622704 5.111359 3.016011 12 C 5.072443 5.125559 5.420857 5.925447 3.837519 13 H 5.001261 4.830501 5.468873 5.856560 3.937549 14 H 5.917393 6.029857 6.329237 6.677129 4.564739 15 H 5.544874 5.583123 5.700868 6.491394 4.441489 16 O 2.380066 2.614061 3.335386 2.666224 1.429793 17 O 3.624466 3.990650 4.441018 3.869543 2.303021 18 H 4.621633 4.226132 4.656855 5.689459 4.250119 19 O 2.820779 2.568198 3.060105 3.863120 2.396289 20 O 3.972803 3.744520 3.866817 5.063120 3.635246 6 7 8 9 10 6 H 0.000000 7 C 2.154735 0.000000 8 H 2.404503 1.101004 0.000000 9 C 2.792853 1.522682 2.169362 0.000000 10 H 2.537804 2.208571 3.090812 1.392340 0.000000 11 H 2.851573 2.186648 2.403048 1.094822 1.905695 12 C 4.259480 2.633823 3.258956 1.508205 2.340190 13 H 4.588864 2.874306 3.687389 2.163840 2.629593 14 H 4.835165 3.542356 4.157390 2.153289 2.602016 15 H 4.847935 3.004892 3.315320 2.161685 3.306656 16 O 2.055454 2.433357 3.351217 2.847053 1.993899 17 O 2.412779 2.866665 3.760679 2.500323 1.171570 18 H 5.081775 2.966017 3.229023 3.446501 4.391544 19 O 3.323588 1.428499 2.050849 2.473128 3.089464 20 O 4.386109 2.317482 2.358609 3.076728 4.109629 11 12 13 14 15 11 H 0.000000 12 C 2.202067 0.000000 13 H 3.102070 1.094905 0.000000 14 H 2.500468 1.095416 1.774688 0.000000 15 H 2.622155 1.100932 1.776269 1.771118 0.000000 16 O 3.486627 3.858461 3.720371 4.397185 4.720055 17 O 2.901400 3.456376 3.546056 3.657702 4.449160 18 H 4.294739 3.052867 2.698503 4.087243 2.721849 19 O 3.388059 2.892244 2.648200 3.943784 3.121183 20 O 3.811883 3.098303 3.005470 4.183916 2.790073 16 17 18 19 20 16 O 0.000000 17 O 1.422069 0.000000 18 H 4.687075 5.206659 0.000000 19 O 2.920474 3.668673 1.891558 0.000000 20 O 4.334210 4.908850 0.974294 1.462871 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 6 0 -2.004659 -1.563577 0.120396 2 1 0 -1.702049 -1.957062 -0.852714 3 1 0 -1.733197 -2.298479 0.886121 4 1 0 -3.090727 -1.430864 0.131771 5 6 0 -1.321003 -0.234460 0.410323 6 1 0 -1.708293 0.212121 1.336401 7 6 0 0.229985 -0.323241 0.562225 8 1 0 0.422407 -0.892276 1.484929 9 6 0 0.861850 1.059594 0.646343 10 1 0 -0.174895 1.792484 0.074817 11 1 0 0.830509 1.469301 1.661130 12 6 0 2.120061 1.378840 -0.121557 13 1 0 2.030482 1.092268 -1.174491 14 1 0 2.337816 2.451405 -0.075487 15 1 0 2.985477 0.846990 0.302992 16 8 0 -1.628902 0.649607 -0.670386 17 8 0 -1.282866 1.967502 -0.263334 18 1 0 2.504181 -1.549518 -0.894323 19 8 0 0.700482 -1.106803 -0.535624 20 8 0 1.958896 -1.715219 -0.104097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9311370 1.4292245 0.9259149 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 510.9453051696 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 = 510.9334775515 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-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) = -497.814072835 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 0.77074300D+02 **** Warning!!: The largest beta MO coefficient is 0.77051579D+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 nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-01 9.59D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-02 1.36D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.78D-04 2.99D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.19D-06 4.15D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.68D-08 2.48D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-09 2.49D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-11 4.40D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-13 2.57D-08. 16 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-14 5.83D-09. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.42D-14 7.73D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.91D-15 2.37D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-15 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 485 with 63 vectors. 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 -- -19.32631 -19.32395 -19.31590 -19.30487 -10.36498 Alpha occ. eigenvalues -- -10.35986 -10.32435 -10.29744 -10.28731 -1.23463 Alpha occ. eigenvalues -- -1.22508 -1.03791 -0.99107 -0.90419 -0.85198 Alpha occ. eigenvalues -- -0.79946 -0.71027 -0.69201 -0.65061 -0.61154 Alpha occ. eigenvalues -- -0.58809 -0.57722 -0.55514 -0.53212 -0.52402 Alpha occ. eigenvalues -- -0.51056 -0.49486 -0.48762 -0.47834 -0.47033 Alpha occ. eigenvalues -- -0.45145 -0.44024 -0.43186 -0.41084 -0.36369 Alpha occ. eigenvalues -- -0.34747 -0.30321 Alpha virt. eigenvalues -- 0.02662 0.03133 0.03618 0.04243 0.05157 Alpha virt. eigenvalues -- 0.05375 0.05536 0.06068 0.06756 0.07482 Alpha virt. eigenvalues -- 0.07894 0.08131 0.10320 0.10844 0.10893 Alpha virt. eigenvalues -- 0.11067 0.11630 0.11884 0.12585 0.13158 Alpha virt. eigenvalues -- 0.13372 0.13659 0.14165 0.14507 0.14766 Alpha virt. eigenvalues -- 0.15321 0.15826 0.15975 0.17094 0.17539 Alpha virt. eigenvalues -- 0.18196 0.19334 0.19813 0.20056 0.20638 Alpha virt. eigenvalues -- 0.21328 0.22018 0.22226 0.22470 0.23027 Alpha virt. eigenvalues -- 0.23607 0.23808 0.24162 0.24727 0.25461 Alpha virt. eigenvalues -- 0.25805 0.26110 0.26905 0.27308 0.27594 Alpha virt. eigenvalues -- 0.27963 0.28549 0.29430 0.29726 0.30524 Alpha virt. eigenvalues -- 0.31103 0.31828 0.32178 0.32575 0.33474 Alpha virt. eigenvalues -- 0.33877 0.34682 0.34836 0.35394 0.35594 Alpha virt. eigenvalues -- 0.36262 0.37091 0.37454 0.37870 0.38076 Alpha virt. eigenvalues -- 0.38783 0.39312 0.40049 0.40108 0.40386 Alpha virt. eigenvalues -- 0.40955 0.41232 0.41367 0.42113 0.42301 Alpha virt. eigenvalues -- 0.42824 0.43189 0.43972 0.44573 0.44664 Alpha virt. eigenvalues -- 0.45069 0.46095 0.46417 0.46571 0.46675 Alpha virt. eigenvalues -- 0.47703 0.47963 0.48871 0.49473 0.50378 Alpha virt. eigenvalues -- 0.51202 0.51484 0.51915 0.52278 0.52934 Alpha virt. eigenvalues -- 0.53099 0.53608 0.54165 0.54620 0.55229 Alpha virt. eigenvalues -- 0.55947 0.56488 0.57051 0.57380 0.57991 Alpha virt. eigenvalues -- 0.58731 0.59098 0.59461 0.59845 0.60840 Alpha virt. eigenvalues -- 0.61905 0.62446 0.63092 0.63442 0.64380 Alpha virt. eigenvalues -- 0.64605 0.65380 0.67388 0.68437 0.68956 Alpha virt. eigenvalues -- 0.69690 0.70670 0.71858 0.72446 0.72962 Alpha virt. eigenvalues -- 0.73631 0.74288 0.75859 0.76139 0.76905 Alpha virt. eigenvalues -- 0.77420 0.78435 0.78857 0.79836 0.80126 Alpha virt. eigenvalues -- 0.80652 0.81539 0.81809 0.82233 0.83192 Alpha virt. eigenvalues -- 0.84070 0.84392 0.85458 0.86681 0.86867 Alpha virt. eigenvalues -- 0.87692 0.87974 0.88412 0.89200 0.89740 Alpha virt. eigenvalues -- 0.90705 0.91482 0.91807 0.92308 0.92799 Alpha virt. eigenvalues -- 0.93416 0.93779 0.94744 0.95339 0.95984 Alpha virt. eigenvalues -- 0.96106 0.97081 0.98367 0.98526 0.98974 Alpha virt. eigenvalues -- 0.99647 0.99703 1.00484 1.00710 1.01561 Alpha virt. eigenvalues -- 1.02487 1.02723 1.03354 1.04738 1.04990 Alpha virt. eigenvalues -- 1.05691 1.06450 1.07410 1.07677 1.08454 Alpha virt. eigenvalues -- 1.08853 1.09514 1.11208 1.11422 1.12221 Alpha virt. eigenvalues -- 1.12362 1.13163 1.13728 1.14206 1.14450 Alpha virt. eigenvalues -- 1.15677 1.16537 1.16881 1.18321 1.18911 Alpha virt. eigenvalues -- 1.19524 1.20141 1.20457 1.20694 1.21868 Alpha virt. eigenvalues -- 1.22969 1.23961 1.24434 1.24930 1.26337 Alpha virt. eigenvalues -- 1.26943 1.27784 1.28795 1.29084 1.29894 Alpha virt. eigenvalues -- 1.30740 1.31548 1.32543 1.33121 1.33659 Alpha virt. eigenvalues -- 1.35777 1.35916 1.37353 1.38339 1.38860 Alpha virt. eigenvalues -- 1.39122 1.40494 1.40626 1.41273 1.42860 Alpha virt. eigenvalues -- 1.43027 1.43774 1.44422 1.45823 1.46135 Alpha virt. eigenvalues -- 1.46933 1.48005 1.48176 1.49159 1.50125 Alpha virt. eigenvalues -- 1.50803 1.51984 1.52362 1.53080 1.54154 Alpha virt. eigenvalues -- 1.54281 1.55069 1.55872 1.56538 1.57323 Alpha virt. eigenvalues -- 1.58111 1.58841 1.59802 1.60617 1.61491 Alpha virt. eigenvalues -- 1.61711 1.63019 1.63763 1.63950 1.64596 Alpha virt. eigenvalues -- 1.65054 1.65901 1.67284 1.68010 1.69063 Alpha virt. eigenvalues -- 1.69406 1.69969 1.70530 1.71468 1.72246 Alpha virt. eigenvalues -- 1.73223 1.73609 1.74326 1.74653 1.75262 Alpha virt. eigenvalues -- 1.75580 1.77029 1.77876 1.78385 1.80032 Alpha virt. eigenvalues -- 1.81416 1.81667 1.82515 1.82906 1.84522 Alpha virt. eigenvalues -- 1.85129 1.86549 1.87649 1.88743 1.89371 Alpha virt. eigenvalues -- 1.90572 1.90810 1.91599 1.92581 1.93640 Alpha virt. eigenvalues -- 1.94447 1.96250 1.97546 1.98552 1.99544 Alpha virt. eigenvalues -- 1.99999 2.01775 2.03002 2.04644 2.06372 Alpha virt. eigenvalues -- 2.07633 2.08894 2.09367 2.11228 2.11408 Alpha virt. eigenvalues -- 2.12401 2.12780 2.14318 2.15270 2.15852 Alpha virt. eigenvalues -- 2.16346 2.16954 2.18861 2.19455 2.20675 Alpha virt. eigenvalues -- 2.21299 2.22853 2.23398 2.25546 2.25997 Alpha virt. eigenvalues -- 2.28225 2.29092 2.30723 2.32238 2.33519 Alpha virt. eigenvalues -- 2.34578 2.35477 2.37486 2.38381 2.41439 Alpha virt. eigenvalues -- 2.41994 2.42335 2.43996 2.44951 2.47402 Alpha virt. eigenvalues -- 2.48082 2.49768 2.51180 2.52619 2.52790 Alpha virt. eigenvalues -- 2.54500 2.56071 2.58085 2.59336 2.60609 Alpha virt. eigenvalues -- 2.61907 2.63616 2.64719 2.65240 2.67638 Alpha virt. eigenvalues -- 2.68702 2.70513 2.72933 2.75295 2.75549 Alpha virt. eigenvalues -- 2.77574 2.80299 2.80919 2.82642 2.84058 Alpha virt. eigenvalues -- 2.87756 2.87863 2.88154 2.90928 2.91474 Alpha virt. eigenvalues -- 2.93207 2.94669 2.97309 2.99197 3.01509 Alpha virt. eigenvalues -- 3.02899 3.04700 3.06327 3.10540 3.12689 Alpha virt. eigenvalues -- 3.14364 3.16629 3.18984 3.19794 3.21972 Alpha virt. eigenvalues -- 3.23980 3.25915 3.26099 3.27095 3.28614 Alpha virt. eigenvalues -- 3.28902 3.32613 3.33497 3.35002 3.35768 Alpha virt. eigenvalues -- 3.36660 3.38377 3.39817 3.41860 3.43364 Alpha virt. eigenvalues -- 3.44716 3.46127 3.46715 3.47002 3.49086 Alpha virt. eigenvalues -- 3.50250 3.51009 3.52187 3.53017 3.53908 Alpha virt. eigenvalues -- 3.56376 3.57589 3.58801 3.60253 3.61121 Alpha virt. eigenvalues -- 3.62510 3.64372 3.65180 3.65807 3.67741 Alpha virt. eigenvalues -- 3.68857 3.69737 3.70297 3.73416 3.74744 Alpha virt. eigenvalues -- 3.75429 3.76088 3.76623 3.78148 3.79757 Alpha virt. eigenvalues -- 3.82184 3.82401 3.83909 3.85675 3.87079 Alpha virt. eigenvalues -- 3.87858 3.89363 3.90159 3.92479 3.93331 Alpha virt. eigenvalues -- 3.95229 3.96853 3.97059 3.99480 4.00489 Alpha virt. eigenvalues -- 4.01415 4.03128 4.04116 4.05036 4.06652 Alpha virt. eigenvalues -- 4.07941 4.08205 4.10431 4.10714 4.10985 Alpha virt. eigenvalues -- 4.12021 4.13897 4.15582 4.16550 4.18911 Alpha virt. eigenvalues -- 4.20282 4.20885 4.22768 4.23620 4.25127 Alpha virt. eigenvalues -- 4.26331 4.27700 4.28771 4.30880 4.32500 Alpha virt. eigenvalues -- 4.33659 4.36081 4.37478 4.38867 4.39849 Alpha virt. eigenvalues -- 4.40886 4.43071 4.44553 4.45894 4.47089 Alpha virt. eigenvalues -- 4.49995 4.50739 4.52942 4.53462 4.55060 Alpha virt. eigenvalues -- 4.56367 4.56914 4.58007 4.59535 4.60384 Alpha virt. eigenvalues -- 4.62443 4.63237 4.64749 4.67160 4.68385 Alpha virt. eigenvalues -- 4.69545 4.70773 4.74187 4.75184 4.79595 Alpha virt. eigenvalues -- 4.80793 4.82062 4.82928 4.84324 4.89033 Alpha virt. eigenvalues -- 4.89603 4.93212 4.94567 4.95765 4.96464 Alpha virt. eigenvalues -- 4.96812 4.98423 4.99563 5.00729 5.01348 Alpha virt. eigenvalues -- 5.03870 5.04861 5.05367 5.07729 5.08871 Alpha virt. eigenvalues -- 5.09956 5.12374 5.13732 5.13880 5.16115 Alpha virt. eigenvalues -- 5.18276 5.19444 5.21690 5.22730 5.23306 Alpha virt. eigenvalues -- 5.25782 5.26594 5.28187 5.30103 5.33604 Alpha virt. eigenvalues -- 5.35218 5.37701 5.38734 5.41601 5.42846 Alpha virt. eigenvalues -- 5.44655 5.50848 5.51082 5.54574 5.55242 Alpha virt. eigenvalues -- 5.56112 5.58422 5.61229 5.61639 5.63633 Alpha virt. eigenvalues -- 5.67855 5.72133 5.75262 5.79133 5.84003 Alpha virt. eigenvalues -- 5.86327 5.88464 5.91773 5.93297 5.94919 Alpha virt. eigenvalues -- 5.97734 6.00079 6.05349 6.11382 6.20256 Alpha virt. eigenvalues -- 6.24155 6.29036 6.30624 6.31661 6.34184 Alpha virt. eigenvalues -- 6.38793 6.39469 6.42659 6.47054 6.48908 Alpha virt. eigenvalues -- 6.50883 6.53067 6.54078 6.58222 6.58496 Alpha virt. eigenvalues -- 6.62788 6.65284 6.68393 6.69471 6.69984 Alpha virt. eigenvalues -- 6.73701 6.77899 6.80463 6.82574 6.84965 Alpha virt. eigenvalues -- 6.88777 6.90285 6.93205 6.95130 6.96416 Alpha virt. eigenvalues -- 6.98308 6.99942 7.04069 7.07913 7.08451 Alpha virt. eigenvalues -- 7.10879 7.12622 7.14657 7.18797 7.23987 Alpha virt. eigenvalues -- 7.30025 7.33014 7.34269 7.39211 7.48750 Alpha virt. eigenvalues -- 7.50140 7.53882 7.58274 7.69626 7.82453 Alpha virt. eigenvalues -- 7.91374 7.92305 7.99077 8.06734 8.31866 Alpha virt. eigenvalues -- 8.41182 14.24179 14.93800 15.07613 15.65838 Alpha virt. eigenvalues -- 16.90118 17.47758 17.82839 18.51711 18.83551 Beta occ. eigenvalues -- -19.32630 -19.32394 -19.31448 -19.29519 -10.36516 Beta occ. eigenvalues -- -10.35945 -10.31636 -10.29765 -10.28732 -1.23346 Beta occ. eigenvalues -- -1.21486 -1.03648 -0.97516 -0.89087 -0.84690 Beta occ. eigenvalues -- -0.79728 -0.70130 -0.68046 -0.64743 -0.60386 Beta occ. eigenvalues -- -0.58454 -0.56734 -0.54960 -0.52686 -0.51168 Beta occ. eigenvalues -- -0.50167 -0.49064 -0.48153 -0.47241 -0.46420 Beta occ. eigenvalues -- -0.44632 -0.43114 -0.42553 -0.39477 -0.35950 Beta occ. eigenvalues -- -0.33391 Beta virt. eigenvalues -- -0.04244 0.02798 0.03225 0.03669 0.04323 Beta virt. eigenvalues -- 0.05225 0.05472 0.05630 0.06152 0.06857 Beta virt. eigenvalues -- 0.07583 0.08028 0.08181 0.10465 0.10927 Beta virt. eigenvalues -- 0.11067 0.11189 0.11746 0.11996 0.12684 Beta virt. eigenvalues -- 0.13322 0.13594 0.13711 0.14296 0.14651 Beta virt. eigenvalues -- 0.14851 0.15384 0.15883 0.16101 0.17270 Beta virt. eigenvalues -- 0.17659 0.18261 0.19443 0.19987 0.20187 Beta virt. eigenvalues -- 0.20779 0.21546 0.22099 0.22426 0.22686 Beta virt. eigenvalues -- 0.23148 0.23711 0.23936 0.24293 0.24817 Beta virt. eigenvalues -- 0.25605 0.25949 0.26312 0.27227 0.27428 Beta virt. eigenvalues -- 0.27731 0.28109 0.28690 0.29663 0.30042 Beta virt. eigenvalues -- 0.30701 0.31216 0.31968 0.32256 0.32651 Beta virt. eigenvalues -- 0.33648 0.33981 0.34722 0.34955 0.35583 Beta virt. eigenvalues -- 0.35747 0.36368 0.37468 0.37601 0.38091 Beta virt. eigenvalues -- 0.38303 0.38857 0.39475 0.40208 0.40395 Beta virt. eigenvalues -- 0.40485 0.41203 0.41353 0.41619 0.42346 Beta virt. eigenvalues -- 0.42660 0.42945 0.43362 0.44053 0.44684 Beta virt. eigenvalues -- 0.44745 0.45250 0.46238 0.46512 0.46750 Beta virt. eigenvalues -- 0.46872 0.47781 0.48136 0.49044 0.49518 Beta virt. eigenvalues -- 0.50481 0.51492 0.51641 0.52052 0.52423 Beta virt. eigenvalues -- 0.53066 0.53166 0.53675 0.54296 0.54707 Beta virt. eigenvalues -- 0.55338 0.56073 0.56612 0.57215 0.57477 Beta virt. eigenvalues -- 0.58148 0.58838 0.59207 0.59538 0.60097 Beta virt. eigenvalues -- 0.61102 0.62046 0.62548 0.63254 0.63514 Beta virt. eigenvalues -- 0.64439 0.64750 0.65540 0.67543 0.68553 Beta virt. eigenvalues -- 0.69185 0.69803 0.70765 0.71967 0.72583 Beta virt. eigenvalues -- 0.73022 0.73797 0.74373 0.75912 0.76194 Beta virt. eigenvalues -- 0.76987 0.77487 0.78563 0.78921 0.79914 Beta virt. eigenvalues -- 0.80221 0.80870 0.81737 0.81872 0.82471 Beta virt. eigenvalues -- 0.83249 0.84221 0.84466 0.85526 0.86778 Beta virt. eigenvalues -- 0.86938 0.87768 0.88047 0.88524 0.89374 Beta virt. eigenvalues -- 0.89778 0.90777 0.91606 0.91882 0.92379 Beta virt. eigenvalues -- 0.92896 0.93503 0.93865 0.94870 0.95403 Beta virt. eigenvalues -- 0.96040 0.96240 0.97168 0.98463 0.98674 Beta virt. eigenvalues -- 0.99069 0.99741 0.99831 1.00562 1.00830 Beta virt. eigenvalues -- 1.01834 1.02560 1.02833 1.03435 1.04864 Beta virt. eigenvalues -- 1.05043 1.05795 1.06582 1.07555 1.07770 Beta virt. eigenvalues -- 1.08526 1.08973 1.09538 1.11309 1.11507 Beta virt. eigenvalues -- 1.12420 1.12427 1.13365 1.13803 1.14284 Beta virt. eigenvalues -- 1.14576 1.15801 1.16572 1.16928 1.18399 Beta virt. eigenvalues -- 1.18981 1.19591 1.20167 1.20508 1.20779 Beta virt. eigenvalues -- 1.22055 1.23008 1.23997 1.24511 1.25013 Beta virt. eigenvalues -- 1.26369 1.27042 1.27848 1.28810 1.29146 Beta virt. eigenvalues -- 1.29931 1.30914 1.31631 1.32586 1.33317 Beta virt. eigenvalues -- 1.33728 1.35867 1.36008 1.37463 1.38386 Beta virt. eigenvalues -- 1.39043 1.39143 1.40537 1.40701 1.41362 Beta virt. eigenvalues -- 1.42948 1.43103 1.43874 1.44496 1.45948 Beta virt. eigenvalues -- 1.46204 1.47030 1.48110 1.48313 1.49298 Beta virt. eigenvalues -- 1.50212 1.50952 1.52166 1.52520 1.53259 Beta virt. eigenvalues -- 1.54308 1.54401 1.55223 1.56030 1.56634 Beta virt. eigenvalues -- 1.57408 1.58290 1.58916 1.60083 1.60803 Beta virt. eigenvalues -- 1.61631 1.61821 1.63256 1.63943 1.64108 Beta virt. eigenvalues -- 1.64889 1.65178 1.66100 1.67391 1.68237 Beta virt. eigenvalues -- 1.69167 1.69579 1.70159 1.70666 1.71548 Beta virt. eigenvalues -- 1.72368 1.73496 1.73832 1.74500 1.74745 Beta virt. eigenvalues -- 1.75361 1.75742 1.77258 1.78063 1.78479 Beta virt. eigenvalues -- 1.80248 1.81542 1.81871 1.82709 1.83045 Beta virt. eigenvalues -- 1.84668 1.85251 1.86668 1.87800 1.88952 Beta virt. eigenvalues -- 1.89477 1.90826 1.90964 1.91729 1.92895 Beta virt. eigenvalues -- 1.93742 1.94576 1.96612 1.97805 1.98761 Beta virt. eigenvalues -- 1.99832 2.00147 2.01895 2.03194 2.04768 Beta virt. eigenvalues -- 2.06548 2.07859 2.09000 2.09601 2.11426 Beta virt. eigenvalues -- 2.11771 2.12485 2.12891 2.14439 2.15387 Beta virt. eigenvalues -- 2.16123 2.16715 2.17295 2.18974 2.19610 Beta virt. eigenvalues -- 2.20901 2.21492 2.23130 2.23618 2.25694 Beta virt. eigenvalues -- 2.26176 2.28704 2.29410 2.31081 2.32481 Beta virt. eigenvalues -- 2.33745 2.34759 2.35627 2.37822 2.38545 Beta virt. eigenvalues -- 2.41605 2.42285 2.42588 2.44187 2.45186 Beta virt. eigenvalues -- 2.47547 2.48289 2.50029 2.51459 2.52848 Beta virt. eigenvalues -- 2.53068 2.54967 2.56267 2.58521 2.59570 Beta virt. eigenvalues -- 2.60750 2.62250 2.63952 2.64933 2.65377 Beta virt. eigenvalues -- 2.67805 2.68940 2.70716 2.73067 2.75464 Beta virt. eigenvalues -- 2.75719 2.77833 2.80405 2.81214 2.82905 Beta virt. eigenvalues -- 2.84367 2.87894 2.88086 2.88436 2.91127 Beta virt. eigenvalues -- 2.91696 2.93678 2.94981 2.97822 2.99695 Beta virt. eigenvalues -- 3.01792 3.03081 3.04851 3.06545 3.10848 Beta virt. eigenvalues -- 3.12916 3.14510 3.16872 3.19095 3.20102 Beta virt. eigenvalues -- 3.22280 3.24358 3.26202 3.26348 3.27308 Beta virt. eigenvalues -- 3.28915 3.29277 3.32825 3.33709 3.35390 Beta virt. eigenvalues -- 3.35935 3.37382 3.38558 3.40355 3.42101 Beta virt. eigenvalues -- 3.43805 3.44998 3.46447 3.46842 3.47164 Beta virt. eigenvalues -- 3.49380 3.50374 3.51428 3.52668 3.53521 Beta virt. eigenvalues -- 3.54326 3.56799 3.57880 3.59080 3.60582 Beta virt. eigenvalues -- 3.61381 3.62987 3.64657 3.65388 3.66148 Beta virt. eigenvalues -- 3.67968 3.69124 3.70217 3.70743 3.73674 Beta virt. eigenvalues -- 3.75000 3.75677 3.76419 3.76870 3.78465 Beta virt. eigenvalues -- 3.79933 3.82325 3.82850 3.84654 3.85978 Beta virt. eigenvalues -- 3.87310 3.88124 3.89825 3.90300 3.93195 Beta virt. eigenvalues -- 3.93505 3.95639 3.97285 3.97502 3.99797 Beta virt. eigenvalues -- 4.00845 4.02022 4.03482 4.04410 4.05200 Beta virt. eigenvalues -- 4.06903 4.08329 4.08406 4.10576 4.11042 Beta virt. eigenvalues -- 4.11643 4.12323 4.14345 4.15750 4.17145 Beta virt. eigenvalues -- 4.19201 4.20685 4.21410 4.23057 4.23880 Beta virt. eigenvalues -- 4.25305 4.26624 4.27981 4.29024 4.31221 Beta virt. eigenvalues -- 4.32812 4.33876 4.36472 4.37641 4.39174 Beta virt. eigenvalues -- 4.40097 4.41219 4.43412 4.44754 4.46088 Beta virt. eigenvalues -- 4.47216 4.50257 4.50896 4.53168 4.53665 Beta virt. eigenvalues -- 4.55410 4.56715 4.57175 4.58167 4.59759 Beta virt. eigenvalues -- 4.60568 4.62740 4.63562 4.64979 4.67255 Beta virt. eigenvalues -- 4.68729 4.69741 4.71080 4.74413 4.75512 Beta virt. eigenvalues -- 4.79851 4.80988 4.82342 4.83099 4.84665 Beta virt. eigenvalues -- 4.89246 4.89997 4.93595 4.95120 4.95970 Beta virt. eigenvalues -- 4.96695 4.97082 4.98622 4.99875 5.00973 Beta virt. eigenvalues -- 5.01607 5.04172 5.05097 5.05769 5.08075 Beta virt. eigenvalues -- 5.09087 5.10313 5.12510 5.13876 5.14068 Beta virt. eigenvalues -- 5.16385 5.18627 5.19617 5.21953 5.23129 Beta virt. eigenvalues -- 5.23497 5.26013 5.26797 5.28422 5.30326 Beta virt. eigenvalues -- 5.33836 5.35495 5.37960 5.39026 5.41831 Beta virt. eigenvalues -- 5.43052 5.45092 5.50928 5.51438 5.54782 Beta virt. eigenvalues -- 5.55388 5.56500 5.58873 5.61690 5.61955 Beta virt. eigenvalues -- 5.63841 5.68462 5.72523 5.75879 5.80061 Beta virt. eigenvalues -- 5.84293 5.86665 5.88615 5.91960 5.93431 Beta virt. eigenvalues -- 5.95195 5.98026 6.00187 6.05467 6.11689 Beta virt. eigenvalues -- 6.20300 6.24742 6.29164 6.30820 6.32308 Beta virt. eigenvalues -- 6.35121 6.39088 6.39897 6.42908 6.47388 Beta virt. eigenvalues -- 6.49529 6.50968 6.53137 6.54510 6.58357 Beta virt. eigenvalues -- 6.58661 6.63951 6.65574 6.68492 6.70015 Beta virt. eigenvalues -- 6.71101 6.74035 6.77970 6.80768 6.82653 Beta virt. eigenvalues -- 6.85169 6.89001 6.91730 6.93374 6.95250 Beta virt. eigenvalues -- 6.96824 6.98381 7.00533 7.05462 7.08366 Beta virt. eigenvalues -- 7.09610 7.11121 7.13043 7.15428 7.19030 Beta virt. eigenvalues -- 7.26352 7.30143 7.33298 7.34990 7.40296 Beta virt. eigenvalues -- 7.48833 7.51245 7.54237 7.59799 7.69666 Beta virt. eigenvalues -- 7.83681 7.91608 7.94288 8.00456 8.06754 Beta virt. eigenvalues -- 8.31886 8.41673 14.25416 14.94008 15.07644 Beta virt. eigenvalues -- 15.65850 16.90710 17.47812 17.82915 18.52029 Beta virt. eigenvalues -- 18.83893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.249574 0.381723 0.381969 0.440049 -0.334689 -0.118721 2 H 0.381723 0.404170 -0.010210 -0.010501 -0.033264 -0.001786 3 H 0.381969 -0.010210 0.363361 -0.012046 0.012577 0.000788 4 H 0.440049 -0.010501 -0.012046 0.426464 -0.038491 -0.035307 5 C -0.334689 -0.033264 0.012577 -0.038491 5.952959 0.359452 6 H -0.118721 -0.001786 0.000788 -0.035307 0.359452 0.523348 7 C 0.086140 -0.023052 0.006097 -0.030698 -0.336843 -0.041628 8 H -0.018570 0.004042 -0.009778 -0.003341 -0.012106 0.001676 9 C -0.053331 -0.007438 0.003735 0.001943 0.171540 -0.005503 10 H 0.003691 0.000603 -0.000457 -0.000311 -0.030165 0.012150 11 H 0.006514 0.000161 -0.000310 0.001542 -0.004091 -0.011703 12 C -0.008973 -0.000213 -0.000863 -0.000220 -0.013785 0.004262 13 H -0.001019 -0.000202 -0.000277 0.000178 0.011088 0.001046 14 H 0.000187 -0.000174 0.000201 -0.000039 -0.004259 -0.001177 15 H -0.000155 0.000141 -0.000186 -0.000046 -0.002424 0.000601 16 O 0.072929 0.012888 -0.003470 0.015652 -0.142747 -0.110768 17 O -0.017838 -0.002463 0.001066 -0.004097 -0.059350 0.035272 18 H -0.000600 -0.000285 0.000091 0.000191 0.003996 0.000258 19 O 0.028442 -0.001363 0.001973 0.012503 0.016071 -0.015006 20 O -0.000250 0.002829 -0.003316 -0.001602 -0.006401 0.002162 7 8 9 10 11 12 1 C 0.086140 -0.018570 -0.053331 0.003691 0.006514 -0.008973 2 H -0.023052 0.004042 -0.007438 0.000603 0.000161 -0.000213 3 H 0.006097 -0.009778 0.003735 -0.000457 -0.000310 -0.000863 4 H -0.030698 -0.003341 0.001943 -0.000311 0.001542 -0.000220 5 C -0.336843 -0.012106 0.171540 -0.030165 -0.004091 -0.013785 6 H -0.041628 0.001676 -0.005503 0.012150 -0.011703 0.004262 7 C 5.955805 0.242361 -0.109789 -0.007188 -0.028740 -0.034913 8 H 0.242361 0.532590 -0.055797 0.019531 -0.056625 0.027841 9 C -0.109789 -0.055797 6.310395 0.106303 0.313504 -0.065452 10 H -0.007188 0.019531 0.106303 0.452336 -0.104313 0.020846 11 H -0.028740 -0.056625 0.313504 -0.104313 0.676780 -0.108521 12 C -0.034913 0.027841 -0.065452 0.020846 -0.108521 5.865228 13 H -0.049720 -0.000433 0.021458 0.002655 0.000752 0.314169 14 H 0.011230 -0.001389 -0.069555 -0.015847 -0.013980 0.500544 15 H 0.007964 0.003326 -0.011116 0.003958 -0.000712 0.373130 16 O 0.073522 0.008374 0.051977 0.012723 0.006126 0.001010 17 O 0.066302 -0.006314 -0.212766 0.077148 -0.017410 0.000683 18 H -0.013814 -0.003676 0.015533 -0.001916 0.000450 0.004829 19 O -0.203485 -0.073862 0.052453 0.021724 0.000489 0.015711 20 O -0.088100 0.000228 0.019386 -0.002595 0.007475 -0.022554 13 14 15 16 17 18 1 C -0.001019 0.000187 -0.000155 0.072929 -0.017838 -0.000600 2 H -0.000202 -0.000174 0.000141 0.012888 -0.002463 -0.000285 3 H -0.000277 0.000201 -0.000186 -0.003470 0.001066 0.000091 4 H 0.000178 -0.000039 -0.000046 0.015652 -0.004097 0.000191 5 C 0.011088 -0.004259 -0.002424 -0.142747 -0.059350 0.003996 6 H 0.001046 -0.001177 0.000601 -0.110768 0.035272 0.000258 7 C -0.049720 0.011230 0.007964 0.073522 0.066302 -0.013814 8 H -0.000433 -0.001389 0.003326 0.008374 -0.006314 -0.003676 9 C 0.021458 -0.069555 -0.011116 0.051977 -0.212766 0.015533 10 H 0.002655 -0.015847 0.003958 0.012723 0.077148 -0.001916 11 H 0.000752 -0.013980 -0.000712 0.006126 -0.017410 0.000450 12 C 0.314169 0.500544 0.373130 0.001010 0.000683 0.004829 13 H 0.379443 -0.028215 -0.000489 -0.000990 -0.006912 -0.004200 14 H -0.028215 0.506996 -0.018289 0.001176 0.002935 0.002853 15 H -0.000489 -0.018289 0.350495 0.000186 -0.000811 0.002156 16 O -0.000990 0.001176 0.000186 8.717892 -0.213742 0.000720 17 O -0.006912 0.002935 -0.000811 -0.213742 8.891746 -0.000139 18 H -0.004200 0.002853 0.002156 0.000720 -0.000139 0.598215 19 O 0.038474 -0.006833 -0.002417 -0.013723 0.005436 0.037433 20 O 0.000237 0.004642 -0.013711 -0.005028 -0.000150 0.167264 19 20 1 C 0.028442 -0.000250 2 H -0.001363 0.002829 3 H 0.001973 -0.003316 4 H 0.012503 -0.001602 5 C 0.016071 -0.006401 6 H -0.015006 0.002162 7 C -0.203485 -0.088100 8 H -0.073862 0.000228 9 C 0.052453 0.019386 10 H 0.021724 -0.002595 11 H 0.000489 0.007475 12 C 0.015711 -0.022554 13 H 0.038474 0.000237 14 H -0.006833 0.004642 15 H -0.002417 -0.013711 16 O -0.013723 -0.005028 17 O 0.005436 -0.000150 18 H 0.037433 0.167264 19 O 8.779826 -0.174119 20 O -0.174119 8.439603 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.026154 -0.000435 -0.006570 0.009733 -0.046522 -0.001725 2 H -0.000435 0.000157 0.000347 -0.000075 -0.003689 0.000276 3 H -0.006570 0.000347 0.001465 -0.002118 0.010845 -0.000027 4 H 0.009733 -0.000075 -0.002118 0.003953 -0.017453 -0.000210 5 C -0.046522 -0.003689 0.010845 -0.017453 0.152024 -0.005346 6 H -0.001725 0.000276 -0.000027 -0.000210 -0.005346 0.000907 7 C 0.020544 0.003952 -0.004255 0.004544 -0.056438 0.008342 8 H -0.002940 -0.000203 0.000360 -0.000044 0.001653 -0.000698 9 C -0.014497 -0.001700 0.001338 -0.002043 0.053785 -0.004904 10 H 0.001884 0.000027 -0.000298 0.000403 -0.008520 -0.001979 11 H -0.001754 -0.000203 0.000166 -0.000157 0.006262 -0.001083 12 C -0.001363 -0.000079 0.000149 -0.000087 0.002384 -0.000064 13 H -0.000379 -0.000084 0.000039 -0.000037 0.001211 -0.000065 14 H 0.000124 0.000032 0.000010 0.000000 -0.000981 -0.000163 15 H -0.000216 -0.000023 0.000001 -0.000018 0.000457 0.000122 16 O 0.003733 -0.000282 -0.000670 0.003600 -0.014307 -0.003124 17 O 0.008987 0.001114 -0.000394 0.000143 -0.023629 0.005932 18 H 0.000112 0.000028 -0.000027 0.000009 -0.000349 -0.000003 19 O 0.003457 0.000174 -0.000817 0.000588 -0.006860 0.000236 20 O 0.000646 -0.000051 0.000101 -0.000008 -0.002094 -0.000179 7 8 9 10 11 12 1 C 0.020544 -0.002940 -0.014497 0.001884 -0.001754 -0.001363 2 H 0.003952 -0.000203 -0.001700 0.000027 -0.000203 -0.000079 3 H -0.004255 0.000360 0.001338 -0.000298 0.000166 0.000149 4 H 0.004544 -0.000044 -0.002043 0.000403 -0.000157 -0.000087 5 C -0.056438 0.001653 0.053785 -0.008520 0.006262 0.002384 6 H 0.008342 -0.000698 -0.004904 -0.001979 -0.001083 -0.000064 7 C 0.030455 0.018433 -0.108233 0.008370 -0.010698 0.000476 8 H 0.018433 0.021406 -0.003755 -0.001519 0.002891 0.000428 9 C -0.108233 -0.003755 0.798010 -0.007545 0.039071 -0.000918 10 H 0.008370 -0.001519 -0.007545 -0.087773 -0.000827 -0.001396 11 H -0.010698 0.002891 0.039071 -0.000827 -0.031202 0.008427 12 C 0.000476 0.000428 -0.000918 -0.001396 0.008427 -0.013364 13 H -0.002687 0.000017 0.004448 0.000578 -0.000299 0.001564 14 H 0.002636 0.000182 -0.003830 0.001147 -0.001095 -0.004262 15 H 0.000908 0.000114 -0.009704 -0.000666 0.001265 0.017846 16 O -0.016101 0.000192 0.040281 -0.004709 0.003812 0.000462 17 O 0.052402 0.000878 -0.148733 -0.015744 -0.014212 -0.002902 18 H 0.000174 -0.000047 -0.000349 0.000047 -0.000026 0.000061 19 O 0.004070 -0.000388 -0.002645 0.000226 -0.000474 0.000979 20 O 0.003357 -0.000760 0.001287 0.000312 -0.000143 -0.000817 13 14 15 16 17 18 1 C -0.000379 0.000124 -0.000216 0.003733 0.008987 0.000112 2 H -0.000084 0.000032 -0.000023 -0.000282 0.001114 0.000028 3 H 0.000039 0.000010 0.000001 -0.000670 -0.000394 -0.000027 4 H -0.000037 0.000000 -0.000018 0.003600 0.000143 0.000009 5 C 0.001211 -0.000981 0.000457 -0.014307 -0.023629 -0.000349 6 H -0.000065 -0.000163 0.000122 -0.003124 0.005932 -0.000003 7 C -0.002687 0.002636 0.000908 -0.016101 0.052402 0.000174 8 H 0.000017 0.000182 0.000114 0.000192 0.000878 -0.000047 9 C 0.004448 -0.003830 -0.009704 0.040281 -0.148733 -0.000349 10 H 0.000578 0.001147 -0.000666 -0.004709 -0.015744 0.000047 11 H -0.000299 -0.001095 0.001265 0.003812 -0.014212 -0.000026 12 C 0.001564 -0.004262 0.017846 0.000462 -0.002902 0.000061 13 H 0.004057 -0.000948 0.001037 0.000810 -0.002468 -0.000138 14 H -0.000948 0.014792 -0.004400 -0.001230 0.003769 0.000076 15 H 0.001037 -0.004400 0.022387 0.000126 -0.000059 -0.000127 16 O 0.000810 -0.001230 0.000126 0.072628 -0.035125 -0.000069 17 O -0.002468 0.003769 -0.000059 -0.035125 0.521685 0.000100 18 H -0.000138 0.000076 -0.000127 -0.000069 0.000100 -0.000682 19 O 0.000396 -0.000435 0.001077 0.000536 0.001050 -0.000173 20 O -0.000167 0.000274 -0.001066 -0.000090 0.000228 0.000919 19 20 1 C 0.003457 0.000646 2 H 0.000174 -0.000051 3 H -0.000817 0.000101 4 H 0.000588 -0.000008 5 C -0.006860 -0.002094 6 H 0.000236 -0.000179 7 C 0.004070 0.003357 8 H -0.000388 -0.000760 9 C -0.002645 0.001287 10 H 0.000226 0.000312 11 H -0.000474 -0.000143 12 C 0.000979 -0.000817 13 H 0.000396 -0.000167 14 H -0.000435 0.000274 15 H 0.001077 -0.001066 16 O 0.000536 -0.000090 17 O 0.001050 0.000228 18 H -0.000173 0.000919 19 O 0.001822 -0.000979 20 O -0.000979 0.000329 Mulliken charges and spin densities: 1 2 1 C -1.097074 -0.001026 2 H 0.284395 -0.000717 3 H 0.269056 -0.000355 4 H 0.238177 0.000723 5 C 0.490933 0.042435 6 H 0.400583 -0.003755 7 C 0.518552 -0.039748 8 H 0.401922 0.036200 9 C -0.477481 0.629362 10 H 0.429122 -0.117982 11 H 0.332612 -0.000281 12 C -0.872760 0.007526 13 H 0.322958 0.006886 14 H 0.128994 0.005699 15 H 0.308400 0.029063 16 O -0.484706 0.050472 17 O -0.538596 0.353022 18 H 0.190641 -0.000464 19 O -0.519725 0.001840 20 O -0.326002 0.001100 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.305447 -0.001375 5 C 0.891515 0.038680 7 C 0.920474 -0.003548 9 C -0.144869 0.629081 12 C -0.112408 0.049175 16 O -0.484706 0.050472 17 O -0.109473 0.235040 19 O -0.519725 0.001840 20 O -0.135361 0.000636 APT charges: 1 1 C -2.375811 2 H 0.450753 3 H 0.599013 4 H 0.845097 5 C 0.125480 6 H 0.744847 7 C -0.301999 8 H 0.691286 9 C -0.328985 10 H 0.470594 11 H 0.673291 12 C -2.205751 13 H 0.449914 14 H 0.715565 15 H 0.718417 16 O -0.286620 17 O -0.594337 18 H 0.718703 19 O -0.238097 20 O -0.871360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.480947 5 C 0.870326 7 C 0.389287 9 C 0.344306 12 C -0.321854 16 O -0.286620 17 O -0.123742 19 O -0.238097 20 O -0.152658 Electronic spatial extent (au): = 1304.3482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4359 Y= -0.9519 Z= 1.6514 Tot= 3.0931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4186 YY= -58.8747 ZZ= -53.2299 XY= 6.2632 XZ= -5.2367 YZ= 2.5814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0891 YY= -4.3670 ZZ= 1.2779 XY= 6.2632 XZ= -5.2367 YZ= 2.5814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0244 YYY= -2.4160 ZZZ= -3.6757 XYY= 7.3366 XXY= -12.2210 XXZ= -7.9319 XZZ= 5.4625 YZZ= -4.1423 YYZ= -0.6503 XYZ= 3.7750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.0069 YYYY= -646.0725 ZZZZ= -147.0146 XXXY= -33.8521 XXXZ= -30.4630 YYYX= 2.1915 YYYZ= 8.1229 ZZZX= -4.9116 ZZZY= 5.1230 XXYY= -249.1046 XXZZ= -161.9435 YYZZ= -125.1655 XXYZ= 18.2236 YYXZ= -8.4356 ZZXY= -12.7175 N-N= 5.109334775515D+02 E-N=-2.188797498498D+03 KE= 4.946317290331D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.125 -3.834 94.467 5.975 -0.436 86.043 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00063 -0.70908 -0.25302 -0.23653 2 H(1) 0.00005 0.20688 0.07382 0.06901 3 H(1) -0.00017 -0.74877 -0.26718 -0.24976 4 H(1) 0.00021 0.96057 0.34276 0.32041 5 C(13) 0.00277 3.11028 1.10982 1.03748 6 H(1) -0.00022 -0.99270 -0.35422 -0.33113 7 C(13) -0.00580 -6.51958 -2.32635 -2.17470 8 H(1) 0.01683 75.21608 26.83897 25.08938 9 C(13) 0.07414 83.35162 29.74193 27.80311 10 H(1) -0.02378 -106.28502 -37.92514 -35.45287 11 H(1) -0.00463 -20.69965 -7.38615 -6.90466 12 C(13) -0.00867 -9.74144 -3.47599 -3.24940 13 H(1) 0.00370 16.55465 5.90711 5.52204 14 H(1) 0.00317 14.15575 5.05112 4.72185 15 H(1) 0.02002 89.46953 31.92495 29.84382 16 O(17) 0.01608 -9.74661 -3.47783 -3.25112 17 O(17) 0.03181 -19.28187 -6.88025 -6.43174 18 H(1) 0.00007 0.31280 0.11161 0.10434 19 O(17) -0.00013 0.07705 0.02749 0.02570 20 O(17) 0.00283 -1.71810 -0.61306 -0.57310 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000818 0.004097 -0.003279 2 Atom -0.001184 0.002970 -0.001786 3 Atom -0.000439 0.002415 -0.001977 4 Atom 0.000668 0.001434 -0.002101 5 Atom 0.038291 -0.014581 -0.023710 6 Atom 0.001687 -0.002003 0.000316 7 Atom -0.005289 0.018534 -0.013245 8 Atom -0.006815 0.006247 0.000568 9 Atom 0.148069 -0.022584 -0.125486 10 Atom 0.139605 -0.067828 -0.071777 11 Atom -0.024129 -0.016062 0.040191 12 Atom 0.027943 -0.014940 -0.013003 13 Atom 0.001052 -0.007008 0.005956 14 Atom 0.005683 0.000296 -0.005979 15 Atom 0.009437 -0.005074 -0.004363 16 Atom 0.351014 -0.192830 -0.158184 17 Atom 1.371588 -0.666820 -0.704767 18 Atom -0.000411 0.001571 -0.001161 19 Atom 0.002747 0.000957 -0.003704 20 Atom -0.001686 0.005094 -0.003407 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003489 0.000223 -0.000869 2 Atom 0.001738 0.000975 0.001623 3 Atom 0.002109 -0.000016 -0.000881 4 Atom 0.002751 0.000043 -0.000432 5 Atom -0.006044 0.019662 -0.006480 6 Atom 0.003396 -0.004815 -0.004741 7 Atom -0.017561 0.012352 -0.011613 8 Atom 0.001713 -0.000743 -0.006276 9 Atom -0.431008 0.363488 -0.295435 10 Atom -0.092336 0.103153 -0.039746 11 Atom -0.020452 0.006760 0.025532 12 Atom -0.007284 -0.003078 -0.002082 13 Atom -0.001733 -0.009766 0.001211 14 Atom 0.009576 -0.003291 -0.003520 15 Atom -0.003064 -0.000972 -0.002367 16 Atom -0.030115 0.011572 -0.036172 17 Atom -0.579221 0.517499 -0.121617 18 Atom -0.002367 -0.001340 0.002177 19 Atom 0.004058 0.001201 0.009510 20 Atom -0.004712 -0.001812 0.001449 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -0.492 -0.176 -0.164 -0.4134 0.2826 0.8656 1 C(13) Bbb -0.0023 -0.307 -0.109 -0.102 0.7888 -0.3637 0.4955 Bcc 0.0060 0.799 0.285 0.267 0.4548 0.8876 -0.0726 Baa -0.0025 -1.351 -0.482 -0.451 -0.4982 -0.0968 0.8617 2 H(1) Bbb -0.0016 -0.880 -0.314 -0.294 0.7965 -0.4439 0.4106 Bcc 0.0042 2.231 0.796 0.744 0.3427 0.8908 0.2982 Baa -0.0023 -1.226 -0.437 -0.409 -0.3611 0.3249 0.8741 3 H(1) Bbb -0.0013 -0.719 -0.256 -0.240 0.8141 -0.3473 0.4655 Bcc 0.0036 1.945 0.694 0.649 0.4548 0.8797 -0.1391 Baa -0.0023 -1.223 -0.436 -0.408 -0.3399 0.3520 0.8721 4 H(1) Bbb -0.0016 -0.827 -0.295 -0.276 0.6762 -0.5529 0.4868 Bcc 0.0038 2.050 0.732 0.684 0.6536 0.7552 -0.0501 Baa -0.0308 -4.127 -1.473 -1.377 -0.2398 0.2825 0.9288 5 C(13) Bbb -0.0142 -1.908 -0.681 -0.637 0.1985 0.9508 -0.2379 Bcc 0.0450 6.036 2.154 2.013 0.9503 -0.1273 0.2840 Baa -0.0057 -3.067 -1.094 -1.023 0.0769 0.7549 0.6513 6 H(1) Bbb -0.0031 -1.663 -0.594 -0.555 0.7693 -0.4605 0.4429 Bcc 0.0089 4.730 1.688 1.578 0.6342 0.4670 -0.6162 Baa -0.0223 -2.990 -1.067 -0.997 -0.6142 -0.0400 0.7881 7 C(13) Bbb -0.0112 -1.496 -0.534 -0.499 0.6301 0.5763 0.5204 Bcc 0.0334 4.486 1.601 1.496 -0.4751 0.8162 -0.3288 Baa -0.0070 -3.755 -1.340 -1.252 0.9908 -0.1345 -0.0142 8 H(1) Bbb -0.0035 -1.843 -0.658 -0.615 0.0841 0.5307 0.8434 Bcc 0.0105 5.598 1.997 1.867 0.1059 0.8368 -0.5371 Baa -0.3783 -50.761 -18.113 -16.932 0.7245 0.4313 -0.5377 9 C(13) Bbb -0.3738 -50.165 -17.900 -16.733 0.0976 0.7080 0.6994 Bcc 0.7521 100.927 36.013 33.666 0.6823 -0.5592 0.4709 Baa -0.1141 -60.879 -21.723 -20.307 -0.3204 0.1623 0.9333 10 H(1) Bbb -0.1030 -54.934 -19.602 -18.324 0.3685 0.9290 -0.0351 Bcc 0.2171 115.813 41.325 38.631 0.8727 -0.3327 0.3574 Baa -0.0466 -24.844 -8.865 -8.287 0.6923 0.6759 -0.2528 11 H(1) Bbb -0.0035 -1.869 -0.667 -0.624 0.7214 -0.6407 0.2628 Bcc 0.0501 26.714 9.532 8.911 -0.0156 0.3643 0.9311 Baa -0.0176 -2.363 -0.843 -0.788 0.1696 0.8506 0.4977 12 C(13) Bbb -0.0117 -1.571 -0.561 -0.524 -0.0249 -0.5011 0.8650 Bcc 0.0293 3.934 1.404 1.312 0.9852 -0.1591 -0.0638 Baa -0.0076 -4.045 -1.443 -1.349 0.4599 0.8504 0.2557 13 H(1) Bbb -0.0062 -3.302 -1.178 -1.101 0.6411 -0.5172 0.5671 Bcc 0.0138 7.347 2.622 2.451 -0.6145 0.0969 0.7830 Baa -0.0078 -4.179 -1.491 -1.394 -0.2760 0.6369 0.7198 14 H(1) Bbb -0.0062 -3.325 -1.187 -1.109 0.5751 -0.4906 0.6546 Bcc 0.0141 7.504 2.678 2.503 0.7701 0.5947 -0.2309 Baa -0.0076 -4.073 -1.453 -1.358 0.1734 0.7726 0.6107 15 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 -0.0913 -0.6048 0.7911 Bcc 0.0101 5.375 1.918 1.793 0.9806 -0.1929 -0.0344 Baa -0.2163 15.650 5.584 5.220 0.0345 0.8515 0.5233 16 O(17) Bbb -0.1368 9.896 3.531 3.301 -0.0524 -0.5213 0.8518 Bcc 0.3530 -25.546 -9.115 -8.521 0.9980 -0.0568 0.0266 Baa -0.8369 60.561 21.610 20.201 -0.3268 -0.5786 0.7473 17 O(17) Bbb -0.8079 58.460 20.860 19.500 0.0577 0.7770 0.6268 Bcc 1.6449 -119.021 -42.470 -39.701 0.9433 -0.2480 0.2206 Baa -0.0024 -1.263 -0.451 -0.421 0.0516 -0.4593 0.8868 18 H(1) Bbb -0.0020 -1.050 -0.375 -0.350 0.8660 0.4628 0.1893 Bcc 0.0043 2.313 0.825 0.772 -0.4973 0.7582 0.4217 Baa -0.0113 0.821 0.293 0.274 0.1164 -0.6311 0.7669 19 O(17) Bbb 0.0009 -0.065 -0.023 -0.022 0.8804 -0.2918 -0.3737 Bcc 0.0105 -0.757 -0.270 -0.252 0.4597 0.7187 0.5217 Baa -0.0049 0.355 0.127 0.118 0.7270 0.2500 0.6395 20 O(17) Bbb -0.0030 0.217 0.078 0.073 -0.5087 -0.4294 0.7462 Bcc 0.0079 -0.572 -0.204 -0.191 -0.4612 0.8678 0.1850 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 0.000916357 0.000829179 0.000734756 2 1 -0.000636017 0.001748642 0.003164136 3 1 -0.000613554 0.002922467 -0.002592309 4 1 0.004114617 -0.000051837 0.000064174 5 6 0.000430314 0.004759530 -0.004942466 6 1 0.001392394 -0.001550420 -0.002502477 7 6 -0.000172111 -0.003428157 -0.004789760 8 1 -0.000450353 0.002558162 -0.002641487 9 6 0.002533967 -0.003651352 0.001705360 10 1 -0.011819482 0.001582647 -0.003328267 11 1 -0.000408313 -0.001381385 -0.004075463 12 6 -0.000297106 0.000000545 -0.000078977 13 1 -0.000249385 0.000498899 0.003833232 14 1 -0.001327017 -0.004084148 0.000015504 15 1 -0.003960641 0.001499848 -0.001322422 16 8 0.005871289 0.007792732 0.010852783 17 8 0.008137950 -0.016570973 -0.000617632 18 1 -0.006722736 -0.001179304 0.009494090 19 8 0.011392495 -0.001594050 0.010759883 20 8 -0.008132666 0.009298974 -0.013732659 ------------------------------------------------------------------- Cartesian Forces: Max 0.016570973 RMS 0.005295440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017406725 RMS 0.004039455 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20312 0.00114 0.00153 0.00204 0.00337 Eigenvalues --- 0.01005 0.01195 0.02342 0.02957 0.03795 Eigenvalues --- 0.04365 0.04388 0.04622 0.05434 0.05669 Eigenvalues --- 0.05706 0.06241 0.06316 0.07452 0.09926 Eigenvalues --- 0.11283 0.11868 0.12351 0.13985 0.14403 Eigenvalues --- 0.14835 0.14921 0.16638 0.17584 0.18480 Eigenvalues --- 0.18655 0.22862 0.24320 0.25030 0.25650 Eigenvalues --- 0.26678 0.28185 0.29534 0.30670 0.31260 Eigenvalues --- 0.31954 0.32914 0.33004 0.33172 0.33243 Eigenvalues --- 0.33384 0.33582 0.33732 0.34212 0.40182 Eigenvalues --- 0.47942 0.48871 0.65719 1.30253 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93644 -0.15697 -0.11482 -0.09148 -0.08027 D21 D27 A8 A9 D30 1 0.07134 -0.06245 0.05986 0.05788 0.05566 RFO step: Lambda0=4.015887249D-04 Lambda=-4.58515069D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04739840 RMS(Int)= 0.00728716 Iteration 2 RMS(Cart)= 0.01119461 RMS(Int)= 0.00035380 Iteration 3 RMS(Cart)= 0.00036852 RMS(Int)= 0.00001814 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06434 -0.00363 0.00000 -0.01026 -0.01026 2.05409 R2 2.07018 -0.00392 0.00000 -0.01164 -0.01164 2.05854 R3 2.06775 -0.00409 0.00000 -0.01165 -0.01165 2.05610 R4 2.87710 -0.00672 0.00000 -0.01988 -0.01988 2.85723 R5 2.07616 -0.00323 0.00000 -0.00845 -0.00845 2.06771 R6 2.94974 -0.00774 0.00000 -0.02391 -0.02391 2.92583 R7 2.70192 -0.01014 0.00000 -0.02821 -0.02821 2.67371 R8 2.08060 -0.00361 0.00000 -0.01055 -0.01055 2.07005 R9 2.87745 -0.00800 0.00000 -0.01768 -0.01768 2.85977 R10 2.69947 -0.00973 0.00000 -0.02442 -0.02442 2.67505 R11 2.06891 -0.00428 0.00000 -0.01172 -0.01172 2.05719 R12 2.85010 -0.00655 0.00000 -0.01317 -0.01317 2.83693 R13 2.21395 -0.01237 0.00000 0.02580 0.02580 2.23974 R14 2.06907 -0.00380 0.00000 -0.01000 -0.01000 2.05907 R15 2.07004 -0.00426 0.00000 -0.01279 -0.01279 2.05725 R16 2.08046 -0.00435 0.00000 -0.01300 -0.01300 2.06746 R17 2.68732 -0.01592 0.00000 -0.06855 -0.06855 2.61877 R18 1.84115 -0.01166 0.00000 -0.02366 -0.02366 1.81749 R19 2.76443 -0.01741 0.00000 -0.07407 -0.07407 2.69035 A1 1.88848 0.00050 0.00000 0.00105 0.00103 1.88951 A2 1.90488 0.00056 0.00000 0.00211 0.00211 1.90699 A3 1.93874 -0.00065 0.00000 -0.00404 -0.00405 1.93469 A4 1.89658 0.00050 0.00000 0.00193 0.00193 1.89851 A5 1.91905 -0.00046 0.00000 -0.00263 -0.00264 1.91641 A6 1.91541 -0.00041 0.00000 0.00173 0.00173 1.91715 A7 1.93593 0.00030 0.00000 0.00046 0.00042 1.93635 A8 1.99880 -0.00121 0.00000 -0.00736 -0.00736 1.99144 A9 1.87460 0.00048 0.00000 0.00819 0.00816 1.88276 A10 1.86644 0.00033 0.00000 -0.00072 -0.00073 1.86571 A11 1.88586 0.00013 0.00000 0.00521 0.00519 1.89104 A12 1.89937 0.00002 0.00000 -0.00528 -0.00526 1.89411 A13 1.85939 0.00044 0.00000 0.00330 0.00326 1.86265 A14 1.94555 -0.00068 0.00000 -0.01178 -0.01179 1.93376 A15 1.85842 0.00114 0.00000 0.00489 0.00485 1.86327 A16 1.92895 -0.00001 0.00000 -0.00142 -0.00142 1.92753 A17 1.87865 0.00049 0.00000 0.00825 0.00823 1.88688 A18 1.98660 -0.00121 0.00000 -0.00211 -0.00210 1.98450 A19 1.95970 0.00098 0.00000 0.00040 0.00032 1.96002 A20 2.10632 -0.00265 0.00000 -0.01196 -0.01202 2.09430 A21 2.00049 0.00138 0.00000 -0.00074 -0.00081 1.99968 A22 1.94548 -0.00080 0.00000 -0.00668 -0.00669 1.93879 A23 1.93016 -0.00025 0.00000 0.00044 0.00044 1.93060 A24 1.93604 -0.00095 0.00000 -0.00036 -0.00036 1.93568 A25 1.88913 0.00070 0.00000 -0.00132 -0.00133 1.88780 A26 1.88464 0.00058 0.00000 0.00624 0.00624 1.89088 A27 1.87605 0.00084 0.00000 0.00208 0.00208 1.87813 A28 1.87997 -0.00221 0.00000 0.00603 0.00603 1.88600 A29 1.74599 -0.00046 0.00000 0.00887 0.00887 1.75486 A30 1.85955 -0.00276 0.00000 0.01580 0.01580 1.87535 A31 1.74311 -0.00092 0.00000 0.02296 0.02296 1.76607 D1 3.03375 0.00028 0.00000 0.00533 0.00533 3.03908 D2 -1.13501 0.00007 0.00000 -0.00059 -0.00058 -1.13560 D3 0.97648 -0.00033 0.00000 -0.00611 -0.00613 0.97035 D4 -1.15953 0.00020 0.00000 0.00234 0.00234 -1.15719 D5 0.95489 -0.00001 0.00000 -0.00358 -0.00357 0.95132 D6 3.06639 -0.00041 0.00000 -0.00910 -0.00911 3.05728 D7 0.92574 0.00028 0.00000 0.00416 0.00416 0.92990 D8 3.04016 0.00007 0.00000 -0.00176 -0.00175 3.03841 D9 -1.13153 -0.00033 0.00000 -0.00728 -0.00729 -1.13882 D10 -1.18122 -0.00039 0.00000 -0.00129 -0.00129 -1.18252 D11 2.99631 -0.00026 0.00000 0.00517 0.00517 3.00149 D12 0.82022 0.00090 0.00000 0.01190 0.01192 0.83214 D13 0.97101 -0.00056 0.00000 -0.00613 -0.00614 0.96487 D14 -1.13464 -0.00043 0.00000 0.00033 0.00033 -1.13431 D15 2.97245 0.00073 0.00000 0.00706 0.00708 2.97953 D16 3.00418 -0.00023 0.00000 -0.00311 -0.00312 3.00106 D17 0.89853 -0.00009 0.00000 0.00336 0.00334 0.90187 D18 -1.27756 0.00106 0.00000 0.01009 0.01009 -1.26747 D19 2.89644 0.00063 0.00000 0.00238 0.00241 2.89885 D20 0.80693 -0.00007 0.00000 -0.00555 -0.00557 0.80136 D21 -1.21376 -0.00054 0.00000 -0.00471 -0.00471 -1.21847 D22 1.45636 -0.00010 0.00000 0.01368 0.01367 1.47003 D23 -2.38241 0.00018 0.00000 -0.00317 -0.00317 -2.38559 D24 -0.60801 -0.00020 0.00000 0.01799 0.01797 -0.59005 D25 1.83639 0.00008 0.00000 0.00113 0.00112 1.83752 D26 -2.72444 0.00002 0.00000 0.00980 0.00981 -2.71463 D27 -0.28003 0.00030 0.00000 -0.00706 -0.00704 -0.28707 D28 -2.68817 -0.00123 0.00000 -0.02095 -0.02097 -2.70914 D29 -0.69984 0.00004 0.00000 -0.01099 -0.01097 -0.71082 D30 1.44436 -0.00041 0.00000 -0.00818 -0.00817 1.43619 D31 0.87742 -0.00027 0.00000 0.00363 0.00361 0.88104 D32 2.97992 -0.00009 0.00000 -0.00220 -0.00221 2.97772 D33 -1.22338 0.00018 0.00000 0.00045 0.00044 -1.22294 D34 -2.97640 -0.00018 0.00000 -0.01332 -0.01332 -2.98972 D35 -0.87390 0.00000 0.00000 -0.01915 -0.01913 -0.89304 D36 1.20598 0.00027 0.00000 -0.01649 -0.01648 1.18949 D37 0.92140 -0.00069 0.00000 -0.01329 -0.01329 0.90810 D38 -2.35286 0.00120 0.00000 0.25782 0.25782 -2.09504 Item Value Threshold Converged? Maximum Force 0.017407 0.000450 NO RMS Force 0.004039 0.000300 NO Maximum Displacement 0.405258 0.001800 NO RMS Displacement 0.055726 0.001200 NO Predicted change in Energy=-2.285005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998378 -1.548673 0.125524 2 1 0 -1.696736 -1.942592 -0.841614 3 1 0 -1.726917 -2.275721 0.889957 4 1 0 -3.078042 -1.414436 0.137525 5 6 0 -1.314060 -0.230065 0.406701 6 1 0 -1.693402 0.218451 1.329834 7 6 0 0.223441 -0.334862 0.556009 8 1 0 0.413086 -0.897706 1.476440 9 6 0 0.850197 1.040092 0.638714 10 1 0 -0.143139 1.753337 0.089506 11 1 0 0.831717 1.442353 1.650118 12 6 0 2.104219 1.340716 -0.129902 13 1 0 2.003079 1.048646 -1.174757 14 1 0 2.329028 2.405339 -0.095373 15 1 0 2.959915 0.807800 0.295226 16 8 0 -1.602844 0.646443 -0.665763 17 8 0 -1.256471 1.930502 -0.276356 18 1 0 2.520461 -1.335065 -0.805244 19 8 0 0.687809 -1.107205 -0.535642 20 8 0 1.922594 -1.698742 -0.145471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086977 0.000000 3 H 1.089333 1.763583 0.000000 4 H 1.088043 1.773603 1.770170 0.000000 5 C 1.511979 2.153482 2.142124 2.141688 0.000000 6 H 2.160115 3.063545 2.532885 2.450540 1.094185 7 C 2.568099 2.867966 2.771706 3.498628 1.548284 8 H 2.839699 3.304015 2.611992 3.774610 2.138485 9 C 3.883226 4.192212 4.207048 4.659073 2.520146 10 H 3.787675 4.115889 4.402543 4.318651 2.324984 11 H 4.390907 4.905065 4.576956 5.073007 2.991224 12 C 5.024452 5.072860 5.366221 5.875220 3.799990 13 H 4.944538 4.769395 5.406231 5.797124 3.890953 14 H 5.865957 5.972283 6.271674 6.624299 4.524325 15 H 5.492398 5.526433 5.641649 6.435847 4.399596 16 O 2.366668 2.596699 3.312809 2.658704 1.414865 17 O 3.580027 3.938808 4.390207 3.831192 2.266701 18 H 4.618644 4.260888 4.668915 5.677883 4.170538 19 O 2.801364 2.545103 3.037872 3.837861 2.380097 20 O 3.933190 3.693729 3.837180 5.016700 3.596920 6 7 8 9 10 6 H 0.000000 7 C 2.139918 0.000000 8 H 2.388428 1.095423 0.000000 9 C 2.760913 1.513328 2.155901 0.000000 10 H 2.509503 2.170848 3.043189 1.340547 0.000000 11 H 2.824314 2.173837 2.383546 1.088620 1.866163 12 C 4.220454 2.610625 3.232770 1.501238 2.295433 13 H 4.541605 2.841964 3.653110 2.148927 2.588668 14 H 4.795169 3.516603 4.129351 2.142364 2.563376 15 H 4.803239 2.976907 3.284868 2.150082 3.250431 16 O 2.042984 2.406450 3.322258 2.806070 1.981510 17 O 2.387860 2.831049 3.722697 2.463378 1.185221 18 H 4.972788 2.851266 3.136622 3.242864 4.175353 19 O 3.302655 1.415575 2.041528 2.452828 3.043680 20 O 4.350584 2.288966 2.356028 3.044042 4.029804 11 12 13 14 15 11 H 0.000000 12 C 2.190447 0.000000 13 H 3.083344 1.089613 0.000000 14 H 2.493195 1.088648 1.764066 0.000000 15 H 2.601464 1.094052 1.770421 1.761454 0.000000 16 O 3.453094 3.809393 3.663812 4.344959 4.665651 17 O 2.882727 3.415191 3.494203 3.621329 4.400576 18 H 4.073660 2.790905 2.467043 3.811979 2.448677 19 O 3.361324 2.857124 2.605014 3.901974 3.085457 20 O 3.778972 3.044920 2.934970 4.124461 2.748272 16 17 18 19 20 16 O 0.000000 17 O 1.385792 0.000000 18 H 4.576841 5.020843 0.000000 19 O 2.887785 3.615953 1.866339 0.000000 20 O 4.266065 4.826489 0.961773 1.423673 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 6 0 -2.021068 -1.512638 0.119918 2 1 0 -1.720599 -1.909998 -0.846178 3 1 0 -1.764478 -2.244575 0.884821 4 1 0 -3.098621 -1.362065 0.126702 5 6 0 -1.318263 -0.204870 0.406079 6 1 0 -1.695375 0.248307 1.327848 7 6 0 0.216708 -0.333127 0.562917 8 1 0 0.393200 -0.899814 1.483606 9 6 0 0.863804 1.032074 0.650389 10 1 0 -0.115854 1.760910 0.097097 11 1 0 0.846366 1.433434 1.662170 12 6 0 2.126062 1.314520 -0.111611 13 1 0 2.025732 1.025190 -1.157306 14 1 0 2.366801 2.375573 -0.074687 15 1 0 2.971450 0.768217 0.317134 16 8 0 -1.588370 0.677118 -0.666758 17 8 0 -1.224532 1.955341 -0.274093 18 1 0 2.505085 -1.366503 -0.788078 19 8 0 0.674771 -1.111194 -0.527333 20 8 0 1.898486 -1.721817 -0.131726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9810567 1.4616899 0.9501527 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 517.1387219221 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 = 517.1266602716 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: "23-hp-ss-avtz-16ooh-15-2ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.001240 0.001158 0.009034 Ang= -1.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.816175919 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 -0.000060228 -0.000090175 0.000021782 2 1 0.000000089 0.000002976 -0.000010832 3 1 0.000023863 -0.000004141 -0.000005499 4 1 -0.000022248 -0.000012099 0.000004420 5 6 -0.000153504 -0.000214897 0.000312001 6 1 0.000023637 0.000006978 -0.000014650 7 6 0.000025248 0.000191485 0.000096133 8 1 -0.000050907 -0.000051915 0.000009081 9 6 0.000166682 0.000067651 0.000150927 10 1 0.000224657 0.000221889 -0.000037852 11 1 0.000170308 -0.000170309 0.000097832 12 6 0.000126909 -0.000077749 0.000051091 13 1 -0.000026234 0.000049262 -0.000057792 14 1 0.000014352 -0.000001723 -0.000053899 15 1 0.000168365 0.000242388 0.000108220 16 8 -0.000228616 -0.000798529 -0.000577376 17 8 -0.000559572 0.001376450 0.000001825 18 1 0.000635409 0.000285939 -0.000053412 19 8 -0.001568827 0.000189277 -0.000142774 20 8 0.001090615 -0.001212759 0.000100773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568827 RMS 0.000397862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167196 RMS 0.000494691 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.20239 -0.00028 0.00152 0.00204 0.00343 Eigenvalues --- 0.01010 0.01197 0.02337 0.02959 0.03794 Eigenvalues --- 0.04365 0.04387 0.04620 0.05432 0.05672 Eigenvalues --- 0.05706 0.06244 0.06317 0.07454 0.09925 Eigenvalues --- 0.11286 0.11869 0.12351 0.13984 0.14403 Eigenvalues --- 0.14839 0.14920 0.16639 0.17650 0.18507 Eigenvalues --- 0.18668 0.22917 0.24348 0.25052 0.25665 Eigenvalues --- 0.26842 0.28194 0.29551 0.30668 0.31286 Eigenvalues --- 0.31961 0.32919 0.33002 0.33174 0.33242 Eigenvalues --- 0.33402 0.33583 0.33739 0.34215 0.40506 Eigenvalues --- 0.47943 0.48912 0.65727 1.30629 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93730 -0.15434 -0.11421 -0.09117 -0.07986 D21 D27 A8 A9 D30 1 0.07088 -0.06231 0.05999 0.05723 0.05643 RFO step: Lambda0=3.304531760D-06 Lambda=-8.73838007D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04173930 RMS(Int)= 0.08274662 Iteration 2 RMS(Cart)= 0.03524704 RMS(Int)= 0.06144187 Iteration 3 RMS(Cart)= 0.03522514 RMS(Int)= 0.04018804 Iteration 4 RMS(Cart)= 0.03506851 RMS(Int)= 0.01908025 Iteration 5 RMS(Cart)= 0.03087847 RMS(Int)= 0.00296684 Iteration 6 RMS(Cart)= 0.00289225 RMS(Int)= 0.00002834 Iteration 7 RMS(Cart)= 0.00001357 RMS(Int)= 0.00002723 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 0.00001 0.00000 -0.00017 -0.00017 2.05392 R2 2.05854 0.00001 0.00000 0.00012 0.00012 2.05866 R3 2.05610 0.00002 0.00000 0.00007 0.00007 2.05618 R4 2.85723 0.00011 0.00000 0.00096 0.00096 2.85819 R5 2.06771 -0.00002 0.00000 -0.00058 -0.00058 2.06713 R6 2.92583 0.00081 0.00000 0.00541 0.00541 2.93125 R7 2.67371 0.00108 0.00000 0.00590 0.00590 2.67960 R8 2.07005 0.00003 0.00000 -0.00229 -0.00229 2.06776 R9 2.85977 0.00037 0.00000 0.00191 0.00191 2.86169 R10 2.67505 0.00053 0.00000 0.01372 0.01372 2.68877 R11 2.05719 0.00002 0.00000 0.00008 0.00008 2.05728 R12 2.83693 0.00026 0.00000 0.00392 0.00392 2.84085 R13 2.23974 0.00017 0.00000 0.00203 0.00203 2.24177 R14 2.05907 0.00005 0.00000 0.00268 0.00268 2.06175 R15 2.05725 0.00000 0.00000 0.00038 0.00038 2.05763 R16 2.06746 0.00006 0.00000 0.00461 0.00461 2.07207 R17 2.61877 0.00139 0.00000 0.01352 0.01352 2.63229 R18 1.81749 0.00054 0.00000 0.00626 0.00626 1.82374 R19 2.69035 0.00189 0.00000 -0.00378 -0.00378 2.68657 A1 1.88951 0.00000 0.00000 -0.00103 -0.00103 1.88848 A2 1.90699 0.00000 0.00000 0.00197 0.00197 1.90895 A3 1.93469 -0.00001 0.00000 -0.00055 -0.00055 1.93414 A4 1.89851 0.00000 0.00000 0.00041 0.00041 1.89893 A5 1.91641 -0.00002 0.00000 -0.00181 -0.00181 1.91461 A6 1.91715 0.00002 0.00000 0.00101 0.00101 1.91816 A7 1.93635 0.00023 0.00000 0.00192 0.00192 1.93827 A8 1.99144 -0.00083 0.00000 -0.00308 -0.00308 1.98837 A9 1.88276 -0.00054 0.00000 0.00058 0.00058 1.88334 A10 1.86571 0.00012 0.00000 0.00106 0.00106 1.86678 A11 1.89104 -0.00014 0.00000 -0.00024 -0.00024 1.89081 A12 1.89411 0.00122 0.00000 -0.00020 -0.00020 1.89391 A13 1.86265 -0.00022 0.00000 0.00107 0.00107 1.86372 A14 1.93376 0.00070 0.00000 -0.00383 -0.00382 1.92994 A15 1.86327 -0.00049 0.00000 -0.00391 -0.00390 1.85937 A16 1.92753 -0.00028 0.00000 -0.00076 -0.00077 1.92676 A17 1.88688 0.00007 0.00000 0.00046 0.00045 1.88733 A18 1.98450 0.00018 0.00000 0.00667 0.00666 1.99116 A19 1.96002 -0.00026 0.00000 -0.00369 -0.00371 1.95631 A20 2.09430 0.00067 0.00000 0.00677 0.00675 2.10105 A21 1.99968 -0.00031 0.00000 -0.01153 -0.01154 1.98814 A22 1.93879 0.00000 0.00000 0.00291 0.00281 1.94160 A23 1.93060 -0.00003 0.00000 0.00163 0.00163 1.93223 A24 1.93568 0.00020 0.00000 0.00747 0.00738 1.94307 A25 1.88780 -0.00006 0.00000 -0.01432 -0.01432 1.87347 A26 1.89088 0.00006 0.00000 0.02354 0.02337 1.91425 A27 1.87813 -0.00017 0.00000 -0.02209 -0.02208 1.85604 A28 1.88600 0.00217 0.00000 0.00155 0.00155 1.88755 A29 1.75486 0.00050 0.00000 -0.00455 -0.00455 1.75031 A30 1.87535 0.00093 0.00000 0.04672 0.04672 1.92207 A31 1.76607 0.00058 0.00000 0.03983 0.03983 1.80590 D1 3.03908 -0.00004 0.00000 -0.00235 -0.00235 3.03673 D2 -1.13560 -0.00030 0.00000 -0.00172 -0.00172 -1.13732 D3 0.97035 0.00034 0.00000 -0.00352 -0.00352 0.96683 D4 -1.15719 -0.00005 0.00000 -0.00514 -0.00514 -1.16232 D5 0.95132 -0.00031 0.00000 -0.00450 -0.00450 0.94682 D6 3.05728 0.00032 0.00000 -0.00631 -0.00631 3.05097 D7 0.92990 -0.00005 0.00000 -0.00513 -0.00512 0.92478 D8 3.03841 -0.00031 0.00000 -0.00449 -0.00449 3.03392 D9 -1.13882 0.00033 0.00000 -0.00630 -0.00630 -1.14512 D10 -1.18252 0.00007 0.00000 0.00804 0.00804 -1.17448 D11 3.00149 0.00015 0.00000 0.01048 0.01049 3.01197 D12 0.83214 -0.00018 0.00000 0.00721 0.00721 0.83935 D13 0.96487 -0.00009 0.00000 0.00925 0.00925 0.97412 D14 -1.13431 -0.00002 0.00000 0.01170 0.01170 -1.12261 D15 2.97953 -0.00035 0.00000 0.00843 0.00842 2.98795 D16 3.00106 0.00043 0.00000 0.00944 0.00944 3.01049 D17 0.90187 0.00050 0.00000 0.01188 0.01188 0.91376 D18 -1.26747 0.00017 0.00000 0.00861 0.00860 -1.25887 D19 2.89885 -0.00035 0.00000 -0.00753 -0.00753 2.89132 D20 0.80136 -0.00023 0.00000 -0.01002 -0.01002 0.79134 D21 -1.21847 -0.00094 0.00000 -0.01105 -0.01105 -1.22952 D22 1.47003 0.00003 0.00000 -0.00016 -0.00015 1.46988 D23 -2.38559 0.00000 0.00000 -0.01640 -0.01640 -2.40199 D24 -0.59005 0.00003 0.00000 0.00138 0.00138 -0.58866 D25 1.83752 0.00001 0.00000 -0.01486 -0.01486 1.82266 D26 -2.71463 0.00002 0.00000 -0.00338 -0.00338 -2.71801 D27 -0.28707 -0.00001 0.00000 -0.01961 -0.01962 -0.30669 D28 -2.70914 0.00048 0.00000 0.02853 0.02852 -2.68062 D29 -0.71082 0.00003 0.00000 0.02804 0.02804 -0.68278 D30 1.43619 -0.00016 0.00000 0.03191 0.03191 1.46810 D31 0.88104 0.00002 0.00000 -0.05955 -0.05949 0.82154 D32 2.97772 -0.00008 0.00000 -0.07456 -0.07457 2.90315 D33 -1.22294 -0.00018 0.00000 -0.09629 -0.09637 -1.31931 D34 -2.98972 0.00002 0.00000 -0.07293 -0.07286 -3.06257 D35 -0.89304 -0.00008 0.00000 -0.08794 -0.08793 -0.98097 D36 1.18949 -0.00018 0.00000 -0.10967 -0.10973 1.07976 D37 0.90810 0.00034 0.00000 0.00180 0.00180 0.90990 D38 -2.09504 0.00055 0.00000 0.97283 0.97283 -1.12221 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 1.113094 0.001800 NO RMS Displacement 0.148069 0.001200 NO Predicted change in Energy=-8.617657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014960 -1.545360 0.125870 2 1 0 -1.750629 -1.921766 -0.858900 3 1 0 -1.719422 -2.289050 0.865033 4 1 0 -3.092499 -1.404796 0.181312 5 6 0 -1.309890 -0.237451 0.408493 6 1 0 -1.652970 0.198200 1.351403 7 6 0 0.233345 -0.362314 0.502815 8 1 0 0.448454 -0.951345 1.399514 9 6 0 0.872852 1.006585 0.604642 10 1 0 -0.139113 1.753951 0.094281 11 1 0 0.889114 1.375682 1.628699 12 6 0 2.116531 1.324855 -0.177612 13 1 0 2.022220 1.006459 -1.216880 14 1 0 2.304397 2.397364 -0.182515 15 1 0 3.001050 0.858729 0.272549 16 8 0 -1.625466 0.663455 -0.640060 17 8 0 -1.262754 1.945679 -0.234297 18 1 0 2.497397 -1.067958 -0.216220 19 8 0 0.648803 -1.114378 -0.631319 20 8 0 1.869094 -1.787927 -0.351371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086888 0.000000 3 H 1.089395 1.762900 0.000000 4 H 1.088082 1.774800 1.770514 0.000000 5 C 1.512489 2.153475 2.141309 2.142895 0.000000 6 H 2.161705 3.064186 2.535229 2.451724 1.093880 7 C 2.568377 2.867457 2.767095 3.500195 1.551148 8 H 2.836094 3.298199 2.602847 3.771999 2.140920 9 C 3.883440 4.195218 4.201060 4.660255 2.520013 10 H 3.795425 4.125098 4.408774 4.325244 2.331336 11 H 4.384590 4.901996 4.562665 5.067468 2.987762 12 C 5.039787 5.095059 5.372333 5.891843 3.811126 13 H 4.961207 4.789263 5.403206 5.824898 3.910513 14 H 5.856365 5.962853 6.265058 6.611753 4.511609 15 H 5.564307 5.620479 5.704596 6.501016 4.450202 16 O 2.370066 2.597485 3.315331 2.665426 1.417986 17 O 3.589273 3.947820 4.398863 3.840101 2.276282 18 H 4.550418 4.380382 4.521254 5.614127 3.946573 19 O 2.802626 2.541839 3.037667 3.839538 2.384678 20 O 3.920774 3.657580 3.822069 5.004792 3.617638 6 7 8 9 10 6 H 0.000000 7 C 2.143003 0.000000 8 H 2.395778 1.094211 0.000000 9 C 2.755162 1.514339 2.155325 0.000000 10 H 2.508481 2.187281 3.060636 1.357607 0.000000 11 H 2.815236 2.172160 2.379446 1.088664 1.885412 12 C 4.220945 2.618379 3.232784 1.503315 2.312138 13 H 4.555917 2.833896 3.627017 2.153832 2.636143 14 H 4.780165 3.517777 4.142606 2.145508 2.541916 15 H 4.822876 3.033836 3.325983 2.159022 3.270142 16 O 2.045273 2.411129 3.326948 2.812226 1.984359 17 O 2.391734 2.847539 3.740363 2.479220 1.186294 18 H 4.613691 2.478079 2.611965 2.759835 3.874372 19 O 3.309412 1.422837 2.047194 2.465012 3.061800 20 O 4.387377 2.331884 2.404930 3.117011 4.095900 11 12 13 14 15 11 H 0.000000 12 C 2.184467 0.000000 13 H 3.085056 1.091031 0.000000 14 H 2.515423 1.088849 1.756175 0.000000 15 H 2.562549 1.096491 1.788388 1.749230 0.000000 16 O 3.460874 3.828035 3.708907 4.319677 4.719708 17 O 2.902790 3.436307 3.555089 3.596008 4.429264 18 H 3.458565 2.423242 2.351663 3.470855 2.050532 19 O 3.371325 2.882695 2.593666 3.908292 3.200499 20 O 3.858686 3.127432 2.929360 4.211254 2.945402 16 17 18 19 20 16 O 0.000000 17 O 1.392947 0.000000 18 H 4.491707 4.818824 0.000000 19 O 2.886705 3.629825 1.895194 0.000000 20 O 4.278383 4.874627 0.965084 1.421671 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 6 0 -2.026577 -1.500460 0.144091 2 1 0 -1.739480 -1.903958 -0.823427 3 1 0 -1.760777 -2.229080 0.909103 4 1 0 -3.103462 -1.346279 0.165746 5 6 0 -1.313877 -0.194136 0.414647 6 1 0 -1.677803 0.268454 1.336679 7 6 0 0.224505 -0.334258 0.555383 8 1 0 0.407395 -0.903484 1.471806 9 6 0 0.877449 1.029338 0.641943 10 1 0 -0.110779 1.775438 0.085314 11 1 0 0.869633 1.423290 1.656797 12 6 0 2.146207 1.314055 -0.112474 13 1 0 2.077048 0.971304 -1.145957 14 1 0 2.347105 2.383904 -0.138098 15 1 0 3.012130 0.849067 0.373586 16 8 0 -1.589181 0.684264 -0.663918 17 8 0 -1.222424 1.971850 -0.279325 18 1 0 2.499009 -1.083176 -0.082294 19 8 0 0.662275 -1.118673 -0.548028 20 8 0 1.866047 -1.799029 -0.217579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9498021 1.4603932 0.9428909 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 515.8401251595 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 = 515.8280312052 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000475 -0.001176 0.003257 Ang= 0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.812761797 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 0.000265194 0.000283581 0.000092752 2 1 -0.000027834 0.000084907 -0.000046353 3 1 -0.000048824 0.000009968 0.000007433 4 1 0.000089582 0.000065225 -0.000052965 5 6 -0.000314468 0.001084210 -0.000819040 6 1 -0.000091724 0.000013717 0.000029767 7 6 -0.001354794 -0.003931501 -0.002608798 8 1 -0.000054748 -0.001075049 0.000906393 9 6 -0.000150218 0.001148051 -0.000647445 10 1 -0.000641031 -0.000893527 0.000034152 11 1 -0.000972726 0.000146697 -0.000033569 12 6 -0.001968969 0.000959781 -0.002461953 13 1 0.001032196 -0.001344031 0.001536675 14 1 0.000141917 0.000054638 0.001068579 15 1 0.000765345 -0.000089790 -0.000792449 16 8 0.001219845 0.002348603 0.002256677 17 8 0.001764277 -0.004631954 -0.000009586 18 1 0.000664404 -0.000760212 -0.004487324 19 8 0.001380379 0.005732330 -0.000264613 20 8 -0.001697802 0.000794357 0.006291668 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291668 RMS 0.001762535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008033389 RMS 0.001852018 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.20218 0.00152 0.00204 0.00278 0.00894 Eigenvalues --- 0.01029 0.01197 0.02346 0.02960 0.03794 Eigenvalues --- 0.04365 0.04387 0.04620 0.05432 0.05673 Eigenvalues --- 0.05715 0.06244 0.06320 0.07455 0.09925 Eigenvalues --- 0.11288 0.11870 0.12351 0.13995 0.14403 Eigenvalues --- 0.14838 0.14920 0.16639 0.17652 0.18508 Eigenvalues --- 0.18675 0.22959 0.24348 0.25054 0.25665 Eigenvalues --- 0.26846 0.28196 0.29580 0.30668 0.31298 Eigenvalues --- 0.31962 0.32925 0.33002 0.33174 0.33242 Eigenvalues --- 0.33402 0.33583 0.33740 0.34215 0.40549 Eigenvalues --- 0.47944 0.48914 0.65729 1.31121 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93736 -0.15355 -0.11390 -0.09099 -0.07959 D21 D27 A8 A9 D30 1 0.07049 -0.06282 0.05981 0.05702 0.05676 RFO step: Lambda0=4.406556448D-05 Lambda=-5.00220240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03332237 RMS(Int)= 0.04022709 Iteration 2 RMS(Cart)= 0.03514621 RMS(Int)= 0.01915919 Iteration 3 RMS(Cart)= 0.03140560 RMS(Int)= 0.00297984 Iteration 4 RMS(Cart)= 0.00284137 RMS(Int)= 0.00001035 Iteration 5 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000735 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 0.00001 0.00000 0.00019 0.00019 2.05411 R2 2.05866 -0.00001 0.00000 -0.00011 -0.00011 2.05855 R3 2.05618 -0.00008 0.00000 -0.00011 -0.00011 2.05607 R4 2.85819 -0.00051 0.00000 -0.00106 -0.00106 2.85714 R5 2.06713 0.00006 0.00000 0.00047 0.00047 2.06760 R6 2.93125 -0.00243 0.00000 -0.00295 -0.00295 2.92830 R7 2.67960 -0.00423 0.00000 -0.00530 -0.00530 2.67431 R8 2.06776 0.00131 0.00000 0.00326 0.00326 2.07102 R9 2.86169 0.00022 0.00000 -0.00001 -0.00001 2.86167 R10 2.68877 -0.00418 0.00000 -0.01329 -0.01329 2.67549 R11 2.05728 0.00000 0.00000 0.00002 0.00002 2.05729 R12 2.84085 0.00022 0.00000 -0.00225 -0.00225 2.83861 R13 2.24177 -0.00046 0.00000 -0.00510 -0.00510 2.23667 R14 2.06175 -0.00116 0.00000 -0.00345 -0.00345 2.05830 R15 2.05763 0.00007 0.00000 0.00017 0.00017 2.05780 R16 2.07207 0.00033 0.00000 -0.00159 -0.00159 2.07047 R17 2.63229 -0.00479 0.00000 -0.01115 -0.01115 2.62114 R18 1.82374 -0.00076 0.00000 -0.00359 -0.00359 1.82015 R19 2.68657 -0.00055 0.00000 0.00542 0.00542 2.69198 A1 1.88848 0.00005 0.00000 0.00084 0.00084 1.88932 A2 1.90895 0.00003 0.00000 -0.00141 -0.00141 1.90755 A3 1.93414 -0.00008 0.00000 -0.00025 -0.00025 1.93390 A4 1.89893 0.00003 0.00000 -0.00015 -0.00015 1.89878 A5 1.91461 0.00008 0.00000 0.00149 0.00149 1.91610 A6 1.91816 -0.00010 0.00000 -0.00051 -0.00052 1.91764 A7 1.93827 -0.00080 0.00000 -0.00048 -0.00048 1.93779 A8 1.98837 0.00299 0.00000 0.00127 0.00127 1.98964 A9 1.88334 0.00196 0.00000 -0.00034 -0.00034 1.88300 A10 1.86678 -0.00044 0.00000 -0.00066 -0.00066 1.86612 A11 1.89081 0.00053 0.00000 0.00060 0.00060 1.89141 A12 1.89391 -0.00444 0.00000 -0.00040 -0.00040 1.89352 A13 1.86372 0.00036 0.00000 -0.00278 -0.00278 1.86094 A14 1.92994 -0.00325 0.00000 0.00135 0.00135 1.93129 A15 1.85937 0.00231 0.00000 0.00448 0.00448 1.86385 A16 1.92676 0.00175 0.00000 0.00256 0.00256 1.92932 A17 1.88733 -0.00045 0.00000 0.00055 0.00055 1.88788 A18 1.99116 -0.00061 0.00000 -0.00599 -0.00599 1.98517 A19 1.95631 0.00006 0.00000 0.00125 0.00123 1.95754 A20 2.10105 -0.00064 0.00000 -0.00237 -0.00239 2.09867 A21 1.98814 0.00076 0.00000 0.00831 0.00830 1.99645 A22 1.94160 0.00024 0.00000 -0.00022 -0.00024 1.94136 A23 1.93223 -0.00062 0.00000 -0.00218 -0.00219 1.93004 A24 1.94307 0.00103 0.00000 -0.00119 -0.00121 1.94186 A25 1.87347 0.00114 0.00000 0.01296 0.01296 1.88643 A26 1.91425 -0.00140 0.00000 -0.01671 -0.01675 1.89750 A27 1.85604 -0.00043 0.00000 0.00801 0.00801 1.86405 A28 1.88755 -0.00772 0.00000 -0.00119 -0.00119 1.88636 A29 1.75031 -0.00205 0.00000 0.00327 0.00327 1.75358 A30 1.92207 -0.00258 0.00000 -0.02982 -0.02982 1.89224 A31 1.80590 0.00042 0.00000 -0.02031 -0.02031 1.78559 D1 3.03673 0.00010 0.00000 -0.00036 -0.00036 3.03637 D2 -1.13732 0.00105 0.00000 -0.00068 -0.00068 -1.13799 D3 0.96683 -0.00128 0.00000 -0.00061 -0.00061 0.96622 D4 -1.16232 0.00017 0.00000 0.00148 0.00148 -1.16084 D5 0.94682 0.00112 0.00000 0.00116 0.00116 0.94798 D6 3.05097 -0.00122 0.00000 0.00123 0.00123 3.05220 D7 0.92478 0.00018 0.00000 0.00190 0.00190 0.92668 D8 3.03392 0.00114 0.00000 0.00158 0.00158 3.03550 D9 -1.14512 -0.00120 0.00000 0.00165 0.00165 -1.14347 D10 -1.17448 -0.00012 0.00000 -0.00076 -0.00076 -1.17523 D11 3.01197 -0.00062 0.00000 -0.00292 -0.00292 3.00905 D12 0.83935 0.00062 0.00000 0.00068 0.00068 0.84003 D13 0.97412 0.00048 0.00000 -0.00102 -0.00102 0.97310 D14 -1.12261 -0.00001 0.00000 -0.00319 -0.00319 -1.12580 D15 2.98795 0.00123 0.00000 0.00042 0.00042 2.98837 D16 3.01049 -0.00140 0.00000 -0.00086 -0.00086 3.00963 D17 0.91376 -0.00189 0.00000 -0.00303 -0.00303 0.91073 D18 -1.25887 -0.00065 0.00000 0.00057 0.00057 -1.25829 D19 2.89132 0.00129 0.00000 0.00761 0.00761 2.89892 D20 0.79134 0.00083 0.00000 0.00803 0.00803 0.79937 D21 -1.22952 0.00343 0.00000 0.00870 0.00870 -1.22082 D22 1.46988 -0.00070 0.00000 -0.01308 -0.01307 1.45681 D23 -2.40199 -0.00013 0.00000 -0.00016 -0.00016 -2.40215 D24 -0.58866 -0.00022 0.00000 -0.01207 -0.01207 -0.60073 D25 1.82266 0.00035 0.00000 0.00085 0.00084 1.82350 D26 -2.71801 -0.00052 0.00000 -0.01043 -0.01043 -2.72844 D27 -0.30669 0.00006 0.00000 0.00248 0.00248 -0.30421 D28 -2.68062 -0.00153 0.00000 -0.01207 -0.01208 -2.69270 D29 -0.68278 -0.00019 0.00000 -0.01281 -0.01281 -0.69558 D30 1.46810 0.00131 0.00000 -0.01319 -0.01318 1.45492 D31 0.82154 -0.00103 0.00000 -0.01558 -0.01558 0.80597 D32 2.90315 0.00015 0.00000 -0.00089 -0.00089 2.90225 D33 -1.31931 -0.00013 0.00000 0.00694 0.00692 -1.31239 D34 -3.06257 -0.00074 0.00000 -0.00526 -0.00524 -3.06781 D35 -0.98097 0.00044 0.00000 0.00944 0.00945 -0.97152 D36 1.07976 0.00017 0.00000 0.01726 0.01726 1.09702 D37 0.90990 -0.00091 0.00000 -0.00014 -0.00014 0.90976 D38 -1.12221 -0.00803 0.00000 -0.56940 -0.56940 -1.69162 Item Value Threshold Converged? Maximum Force 0.008033 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.735258 0.001800 NO RMS Displacement 0.089446 0.001200 NO Predicted change in Energy=-3.300161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014435 -1.544746 0.129841 2 1 0 -1.733665 -1.930872 -0.846692 3 1 0 -1.731947 -2.280606 0.881750 4 1 0 -3.092824 -1.404471 0.164491 5 6 0 -1.316291 -0.233180 0.409708 6 1 0 -1.675713 0.211659 1.342473 7 6 0 0.223930 -0.352431 0.531046 8 1 0 0.422930 -0.931464 1.439999 9 6 0 0.860128 1.018599 0.624481 10 1 0 -0.136816 1.744986 0.085875 11 1 0 0.848002 1.408495 1.640869 12 6 0 2.115276 1.324111 -0.142100 13 1 0 2.043069 0.976465 -1.171808 14 1 0 2.301532 2.396857 -0.159778 15 1 0 2.989796 0.858486 0.325717 16 8 0 -1.615562 0.653703 -0.651714 17 8 0 -1.253439 1.933560 -0.258356 18 1 0 2.545826 -1.144118 -0.605302 19 8 0 0.664281 -1.110612 -0.580601 20 8 0 1.891479 -1.745811 -0.234464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086987 0.000000 3 H 1.089338 1.763471 0.000000 4 H 1.088026 1.773951 1.770327 0.000000 5 C 1.511931 2.152882 2.141856 2.141990 0.000000 6 H 2.161057 3.063697 2.535116 2.451066 1.094128 7 C 2.567656 2.867371 2.768810 3.498858 1.549589 8 H 2.834321 3.298284 2.602944 3.769772 2.138689 9 C 3.883107 4.194222 4.203546 4.659259 2.519897 10 H 3.788103 4.114795 4.402641 4.320098 2.325762 11 H 4.381596 4.899422 4.565289 5.061875 2.982452 12 C 5.035753 5.089766 5.370604 5.887569 3.808583 13 H 4.951175 4.777240 5.392250 5.816524 3.905091 14 H 5.852152 5.956837 6.263577 6.607142 4.508886 15 H 5.554838 5.609470 5.697186 6.491936 4.443105 16 O 2.367088 2.594608 3.312888 2.661687 1.415182 17 O 3.581679 3.938349 4.391812 3.834657 2.268264 18 H 4.636477 4.357900 4.669290 5.696906 4.095852 19 O 2.805123 2.548288 3.041260 3.841530 2.381862 20 O 3.928016 3.681133 3.828989 5.011882 3.604553 6 7 8 9 10 6 H 0.000000 7 C 2.141320 0.000000 8 H 2.391765 1.095937 0.000000 9 C 2.756293 1.514332 2.158462 0.000000 10 H 2.509648 2.174276 3.051288 1.345970 0.000000 11 H 2.809020 2.173024 2.386723 1.088673 1.871123 12 C 4.220557 2.615552 3.233372 1.502125 2.302397 13 H 4.553666 2.823994 3.617538 2.151227 2.631404 14 H 4.780201 3.514577 4.143206 2.142966 2.535907 15 H 4.818625 3.026301 3.321799 2.156474 3.258698 16 O 2.043478 2.407271 3.323171 2.809068 1.980309 17 O 2.388705 2.833996 3.728671 2.466520 1.183597 18 H 4.842866 2.703564 2.955532 3.005210 4.002652 19 O 3.304873 1.415806 2.042834 2.454408 3.039801 20 O 4.363860 2.303960 2.371419 3.073017 4.049971 11 12 13 14 15 11 H 0.000000 12 C 2.189082 0.000000 13 H 3.086419 1.089207 0.000000 14 H 2.516334 1.088939 1.763100 0.000000 15 H 2.572822 1.095648 1.775611 1.753852 0.000000 16 O 3.448883 3.824697 3.709481 4.315578 4.712391 17 O 2.880764 3.425374 3.552097 3.586388 4.416104 18 H 3.800490 2.547958 2.251792 3.577245 2.252628 19 O 3.363716 2.868022 2.570306 3.893588 3.179117 20 O 3.815149 3.079454 2.883120 4.163583 2.881400 16 17 18 19 20 16 O 0.000000 17 O 1.387047 0.000000 18 H 4.533372 4.901724 0.000000 19 O 2.883669 3.612268 1.882006 0.000000 20 O 4.269789 4.840336 0.963184 1.424537 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 6 0 -2.037264 -1.492997 0.132268 2 1 0 -1.748182 -1.894424 -0.835632 3 1 0 -1.780283 -2.225916 0.896105 4 1 0 -3.113311 -1.332778 0.148176 5 6 0 -1.319694 -0.191470 0.409858 6 1 0 -1.685633 0.269626 1.332135 7 6 0 0.215962 -0.337427 0.557104 8 1 0 0.389869 -0.910382 1.475012 9 6 0 0.875652 1.022714 0.646694 10 1 0 -0.099131 1.761401 0.084757 11 1 0 0.854572 1.423445 1.658712 12 6 0 2.148190 1.297264 -0.102740 13 1 0 2.085947 0.940167 -1.129861 14 1 0 2.354357 2.366200 -0.128407 15 1 0 3.006491 0.820763 0.383788 16 8 0 -1.585775 0.689485 -0.665250 17 8 0 -1.206508 1.966616 -0.279255 18 1 0 2.540661 -1.183127 -0.533686 19 8 0 0.659893 -1.115152 -0.539517 20 8 0 1.869587 -1.768883 -0.167254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721506 1.4605866 0.9474516 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 516.7879189247 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 = 516.7758272662 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000303 0.001045 0.001406 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.815884896 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 0.000032719 -0.000019990 -0.000013675 2 1 -0.000002189 -0.000009884 -0.000011923 3 1 -0.000016034 0.000008240 0.000004045 4 1 -0.000004900 -0.000001694 -0.000022801 5 6 0.000118740 0.000012166 0.000058452 6 1 -0.000026522 -0.000034111 0.000009275 7 6 -0.000695286 -0.000335862 0.001179896 8 1 0.000124454 0.000188915 -0.000304733 9 6 -0.000132238 -0.000410030 0.000144407 10 1 0.000081103 0.000026413 0.000077059 11 1 -0.000027945 0.000141855 -0.000107288 12 6 0.000258861 0.000015691 0.000666443 13 1 -0.000320075 0.000427545 -0.000657229 14 1 0.000077373 -0.000132657 -0.000303729 15 1 -0.000131779 -0.000069774 0.000231222 16 8 -0.000163753 0.000102199 -0.000104676 17 8 -0.000032544 0.000067658 -0.000078977 18 1 -0.000025524 -0.000446479 -0.001201328 19 8 0.002548366 -0.000297184 -0.000630285 20 8 -0.001662829 0.000766983 0.001065847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548366 RMS 0.000532281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244151 RMS 0.000342999 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20217 0.00152 0.00203 0.00347 0.01001 Eigenvalues --- 0.01010 0.01216 0.02345 0.02961 0.03795 Eigenvalues --- 0.04365 0.04387 0.04621 0.05432 0.05677 Eigenvalues --- 0.05743 0.06244 0.06331 0.07455 0.09926 Eigenvalues --- 0.11290 0.11872 0.12351 0.14021 0.14403 Eigenvalues --- 0.14840 0.14920 0.16639 0.17671 0.18508 Eigenvalues --- 0.18681 0.22967 0.24356 0.25060 0.25674 Eigenvalues --- 0.26861 0.28227 0.29652 0.30670 0.31305 Eigenvalues --- 0.31962 0.32946 0.33002 0.33174 0.33243 Eigenvalues --- 0.33402 0.33583 0.33745 0.34215 0.40549 Eigenvalues --- 0.47945 0.48917 0.65734 1.31123 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93736 -0.15357 -0.11394 -0.09101 -0.07959 D21 D27 A8 A9 D30 1 0.07054 -0.06269 0.05983 0.05707 0.05667 RFO step: Lambda0=4.122682223D-09 Lambda=-6.29624774D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04082440 RMS(Int)= 0.00581431 Iteration 2 RMS(Cart)= 0.00848647 RMS(Int)= 0.00019690 Iteration 3 RMS(Cart)= 0.00021533 RMS(Int)= 0.00000176 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 0.00001 0.00000 -0.00001 -0.00001 2.05410 R2 2.05855 -0.00001 0.00000 -0.00001 -0.00001 2.05854 R3 2.05607 0.00000 0.00000 0.00006 0.00006 2.05613 R4 2.85714 0.00002 0.00000 0.00025 0.00025 2.85738 R5 2.06760 0.00000 0.00000 -0.00012 -0.00012 2.06749 R6 2.92830 0.00003 0.00000 -0.00112 -0.00112 2.92718 R7 2.67431 0.00023 0.00000 0.00138 0.00138 2.67568 R8 2.07102 -0.00033 0.00000 -0.00245 -0.00245 2.06857 R9 2.86167 -0.00014 0.00000 -0.00078 -0.00078 2.86089 R10 2.67549 0.00086 0.00000 0.00499 0.00499 2.68048 R11 2.05729 -0.00005 0.00000 -0.00031 -0.00031 2.05698 R12 2.83861 -0.00001 0.00000 -0.00034 -0.00034 2.83827 R13 2.23667 0.00009 0.00000 0.00352 0.00352 2.24019 R14 2.05830 0.00051 0.00000 0.00242 0.00242 2.06072 R15 2.05780 -0.00011 0.00000 -0.00056 -0.00056 2.05724 R16 2.07047 0.00002 0.00000 -0.00168 -0.00168 2.06879 R17 2.62114 0.00010 0.00000 0.00145 0.00145 2.62259 R18 1.82015 0.00017 0.00000 -0.00051 -0.00051 1.81965 R19 2.69198 -0.00163 0.00000 -0.00561 -0.00561 2.68637 A1 1.88932 0.00000 0.00000 -0.00013 -0.00013 1.88919 A2 1.90755 -0.00001 0.00000 -0.00016 -0.00016 1.90738 A3 1.93390 0.00001 0.00000 0.00040 0.00040 1.93430 A4 1.89878 0.00000 0.00000 0.00005 0.00005 1.89883 A5 1.91610 0.00000 0.00000 -0.00007 -0.00007 1.91603 A6 1.91764 0.00000 0.00000 -0.00009 -0.00009 1.91755 A7 1.93779 0.00001 0.00000 -0.00081 -0.00081 1.93697 A8 1.98964 -0.00006 0.00000 0.00087 0.00087 1.99051 A9 1.88300 -0.00001 0.00000 0.00003 0.00003 1.88303 A10 1.86612 0.00003 0.00000 0.00012 0.00012 1.86624 A11 1.89141 -0.00002 0.00000 -0.00104 -0.00104 1.89037 A12 1.89352 0.00006 0.00000 0.00077 0.00077 1.89429 A13 1.86094 0.00020 0.00000 0.00334 0.00334 1.86427 A14 1.93129 -0.00028 0.00000 0.00203 0.00203 1.93332 A15 1.86385 0.00002 0.00000 0.00088 0.00088 1.86473 A16 1.92932 -0.00001 0.00000 -0.00176 -0.00177 1.92754 A17 1.88788 -0.00018 0.00000 -0.00364 -0.00364 1.88424 A18 1.98517 0.00025 0.00000 -0.00059 -0.00060 1.98457 A19 1.95754 -0.00004 0.00000 0.00260 0.00260 1.96014 A20 2.09867 0.00009 0.00000 -0.00469 -0.00469 2.09398 A21 1.99645 0.00000 0.00000 0.00162 0.00162 1.99807 A22 1.94136 -0.00006 0.00000 -0.00231 -0.00232 1.93905 A23 1.93004 0.00033 0.00000 0.00209 0.00209 1.93213 A24 1.94186 -0.00031 0.00000 -0.00447 -0.00447 1.93739 A25 1.88643 -0.00041 0.00000 -0.00571 -0.00571 1.88072 A26 1.89750 0.00040 0.00000 0.00281 0.00280 1.90030 A27 1.86405 0.00006 0.00000 0.00795 0.00795 1.87200 A28 1.88636 0.00012 0.00000 -0.00059 -0.00059 1.88576 A29 1.75358 0.00011 0.00000 -0.00063 -0.00063 1.75295 A30 1.89224 0.00030 0.00000 -0.00711 -0.00711 1.88513 A31 1.78559 -0.00028 0.00000 -0.01051 -0.01051 1.77509 D1 3.03637 -0.00001 0.00000 -0.00024 -0.00024 3.03613 D2 -1.13799 -0.00001 0.00000 -0.00007 -0.00007 -1.13806 D3 0.96622 0.00002 0.00000 0.00148 0.00148 0.96770 D4 -1.16084 0.00000 0.00000 -0.00020 -0.00020 -1.16104 D5 0.94798 0.00000 0.00000 -0.00003 -0.00003 0.94796 D6 3.05220 0.00003 0.00000 0.00152 0.00152 3.05372 D7 0.92668 0.00000 0.00000 -0.00024 -0.00024 0.92644 D8 3.03550 0.00000 0.00000 -0.00006 -0.00006 3.03544 D9 -1.14347 0.00003 0.00000 0.00148 0.00148 -1.14198 D10 -1.17523 -0.00001 0.00000 -0.01023 -0.01023 -1.18546 D11 3.00905 0.00004 0.00000 -0.01129 -0.01129 2.99776 D12 0.84003 -0.00011 0.00000 -0.01240 -0.01240 0.82763 D13 0.97310 -0.00001 0.00000 -0.01062 -0.01061 0.96249 D14 -1.12580 0.00003 0.00000 -0.01167 -0.01167 -1.13747 D15 2.98837 -0.00012 0.00000 -0.01278 -0.01278 2.97558 D16 3.00963 0.00001 0.00000 -0.01138 -0.01138 2.99825 D17 0.91073 0.00005 0.00000 -0.01243 -0.01243 0.89830 D18 -1.25829 -0.00009 0.00000 -0.01354 -0.01354 -1.27184 D19 2.89892 0.00000 0.00000 -0.00418 -0.00418 2.89474 D20 0.79937 0.00001 0.00000 -0.00263 -0.00263 0.79674 D21 -1.22082 -0.00005 0.00000 -0.00263 -0.00263 -1.22345 D22 1.45681 0.00009 0.00000 0.02958 0.02958 1.48639 D23 -2.40215 0.00015 0.00000 0.02987 0.02987 -2.37228 D24 -0.60073 0.00002 0.00000 0.02529 0.02530 -0.57544 D25 1.82350 0.00008 0.00000 0.02558 0.02558 1.84908 D26 -2.72844 0.00008 0.00000 0.03179 0.03179 -2.69665 D27 -0.30421 0.00015 0.00000 0.03208 0.03208 -0.27213 D28 -2.69270 0.00006 0.00000 0.01024 0.01024 -2.68245 D29 -0.69558 0.00021 0.00000 0.01280 0.01279 -0.68279 D30 1.45492 0.00024 0.00000 0.00743 0.00743 1.46235 D31 0.80597 0.00031 0.00000 0.05851 0.05851 0.86447 D32 2.90225 -0.00004 0.00000 0.05119 0.05119 2.95344 D33 -1.31239 0.00006 0.00000 0.05962 0.05961 -1.25278 D34 -3.06781 0.00036 0.00000 0.05909 0.05910 -3.00871 D35 -0.97152 0.00002 0.00000 0.05178 0.05178 -0.91975 D36 1.09702 0.00011 0.00000 0.06021 0.06020 1.15722 D37 0.90976 -0.00009 0.00000 -0.00066 -0.00066 0.90911 D38 -1.69162 -0.00224 0.00000 -0.23788 -0.23788 -1.92949 Item Value Threshold Converged? Maximum Force 0.002244 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.247212 0.001800 NO RMS Displacement 0.046611 0.001200 NO Predicted change in Energy=-3.409894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001052 -1.545817 0.117962 2 1 0 -1.704092 -1.931585 -0.853907 3 1 0 -1.726233 -2.279694 0.874628 4 1 0 -3.080528 -1.410702 0.136404 5 6 0 -1.313530 -0.230537 0.407247 6 1 0 -1.689727 0.212585 1.334124 7 6 0 0.224746 -0.340802 0.551943 8 1 0 0.416765 -0.907863 1.468354 9 6 0 0.855719 1.032660 0.638080 10 1 0 -0.143767 1.756910 0.105679 11 1 0 0.855874 1.424324 1.653684 12 6 0 2.099388 1.337716 -0.146821 13 1 0 1.988170 1.039939 -1.189951 14 1 0 2.314810 2.404653 -0.127267 15 1 0 2.967455 0.823275 0.277800 16 8 0 -1.602988 0.655248 -0.658774 17 8 0 -1.257532 1.938125 -0.257635 18 1 0 2.544457 -1.274937 -0.702272 19 8 0 0.686400 -1.112738 -0.544865 20 8 0 1.901221 -1.742149 -0.158979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086983 0.000000 3 H 1.089332 1.763378 0.000000 4 H 1.088055 1.773869 1.770377 0.000000 5 C 1.512062 2.153280 2.141918 2.142061 0.000000 6 H 2.160544 3.063520 2.534546 2.450290 1.094067 7 C 2.567991 2.868349 2.769431 3.498885 1.548996 8 H 2.841898 3.307407 2.612828 3.775976 2.139776 9 C 3.883324 4.191111 4.206438 4.660015 2.520832 10 H 3.789150 4.118302 4.403368 4.319638 2.325776 11 H 4.397978 4.909539 4.581916 5.082792 2.999748 12 C 5.019809 5.065053 5.363244 5.870737 3.796633 13 H 4.930585 4.751388 5.392517 5.784165 3.881543 14 H 5.856024 5.956722 6.267130 6.613330 4.516059 15 H 5.506741 5.540159 5.658208 6.448933 4.410681 16 O 2.367796 2.596152 3.313668 2.661500 1.415910 17 O 3.582143 3.940763 4.392231 3.833174 2.268986 18 H 4.626858 4.301668 4.662075 5.688785 4.147996 19 O 2.801659 2.545676 3.032745 3.839616 2.384222 20 O 3.917011 3.676559 3.809949 5.001492 3.597250 6 7 8 9 10 6 H 0.000000 7 C 2.140853 0.000000 8 H 2.389714 1.094641 0.000000 9 C 2.763385 1.513917 2.155844 0.000000 10 H 2.506792 2.176085 3.045011 1.344233 0.000000 11 H 2.837343 2.174356 2.380390 1.088509 1.872490 12 C 4.220961 2.611509 3.237690 1.501946 2.295915 13 H 4.536783 2.837306 3.651004 2.150394 2.595739 14 H 4.793448 3.516705 4.137794 2.144077 2.553123 15 H 4.814364 2.992103 3.304583 2.152457 3.252845 16 O 2.043311 2.408021 3.323762 2.805266 1.981761 17 O 2.387043 2.836560 3.725850 2.467388 1.185457 18 H 4.928281 2.797629 3.061607 3.158067 4.131759 19 O 3.306518 1.418449 2.041501 2.455761 3.057329 20 O 4.352614 2.297771 2.355389 3.070496 4.061457 11 12 13 14 15 11 H 0.000000 12 C 2.189897 0.000000 13 H 3.084819 1.090486 0.000000 14 H 2.502264 1.088643 1.760237 0.000000 15 H 2.590963 1.094757 1.777705 1.758062 0.000000 16 O 3.461929 3.799401 3.650556 4.323432 4.668443 17 O 2.895448 3.411991 3.494358 3.605034 4.402283 18 H 3.960790 2.707872 2.430214 3.731321 2.354137 19 O 3.361402 2.856519 2.597068 3.898480 3.102923 20 O 3.795399 3.086259 2.968245 4.167497 2.812300 16 17 18 19 20 16 O 0.000000 17 O 1.387814 0.000000 18 H 4.574802 4.997659 0.000000 19 O 2.894831 3.628931 1.871754 0.000000 20 O 4.275136 4.850967 0.962916 1.421568 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 6 0 -2.004538 -1.528040 0.112620 2 1 0 -1.701684 -1.916284 -0.856440 3 1 0 -1.738368 -2.261953 0.872337 4 1 0 -3.083587 -1.388694 0.122643 5 6 0 -1.314108 -0.215058 0.405395 6 1 0 -1.695630 0.230787 1.328784 7 6 0 0.222577 -0.331120 0.561975 8 1 0 0.405383 -0.897679 1.480578 9 6 0 0.858237 1.039988 0.651098 10 1 0 -0.134322 1.767403 0.110122 11 1 0 0.852176 1.433028 1.666153 12 6 0 2.109039 1.339127 -0.124692 13 1 0 2.004618 1.040368 -1.168244 14 1 0 2.328473 2.405242 -0.104913 15 1 0 2.971825 0.821884 0.307226 16 8 0 -1.591963 0.670398 -0.663982 17 8 0 -1.244566 1.952464 -0.261923 18 1 0 2.548119 -1.275994 -0.673255 19 8 0 0.689563 -1.106341 -0.530250 20 8 0 1.898936 -1.739957 -0.134267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672053 1.4650740 0.9475611 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 516.7021079003 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 = 516.6900137538 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000437 -0.000281 -0.008378 Ang= -0.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.816196121 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 -0.000010274 0.000014946 -0.000009855 2 1 -0.000002026 0.000004507 0.000006243 3 1 0.000002666 -0.000007382 -0.000000046 4 1 0.000002518 0.000000972 0.000002695 5 6 -0.000045828 0.000037238 -0.000133754 6 1 0.000012434 -0.000011039 0.000007946 7 6 0.000202471 -0.000344115 -0.000654353 8 1 -0.000119486 -0.000131193 0.000246376 9 6 0.000207283 0.000183362 -0.000101354 10 1 0.000024880 -0.000093366 -0.000037852 11 1 -0.000058004 0.000038535 0.000035460 12 6 -0.000311438 0.000172348 -0.000605970 13 1 0.000304131 -0.000461265 0.000616266 14 1 -0.000012531 0.000103369 0.000392085 15 1 0.000072394 -0.000036430 -0.000290642 16 8 0.000125892 0.000093942 0.000205496 17 8 -0.000038679 -0.000229592 -0.000011878 18 1 -0.000068480 -0.000220399 -0.000016617 19 8 -0.001714371 0.000962092 -0.000014174 20 8 0.001426448 -0.000076529 0.000363930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714371 RMS 0.000375346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386740 RMS 0.000232025 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20182 0.00154 0.00202 0.00348 0.00725 Eigenvalues --- 0.01040 0.01253 0.02341 0.02959 0.03795 Eigenvalues --- 0.04365 0.04388 0.04622 0.05433 0.05673 Eigenvalues --- 0.05728 0.06248 0.06320 0.07458 0.09929 Eigenvalues --- 0.11289 0.11869 0.12351 0.13992 0.14406 Eigenvalues --- 0.14840 0.14921 0.16641 0.17653 0.18516 Eigenvalues --- 0.18687 0.22977 0.24341 0.25059 0.25660 Eigenvalues --- 0.26855 0.28202 0.29549 0.30669 0.31309 Eigenvalues --- 0.31960 0.32948 0.33004 0.33174 0.33243 Eigenvalues --- 0.33406 0.33584 0.33755 0.34216 0.40587 Eigenvalues --- 0.47954 0.48923 0.65749 1.31192 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93759 0.15253 0.11381 0.09089 0.07949 D21 D27 A8 D30 A9 1 -0.07011 0.06137 -0.05974 -0.05811 -0.05702 RFO step: Lambda0=7.713561138D-08 Lambda=-7.39377879D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02080925 RMS(Int)= 0.00043773 Iteration 2 RMS(Cart)= 0.00040268 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 -0.00001 0.00000 0.00001 0.00001 2.05411 R2 2.05854 0.00001 0.00000 0.00002 0.00002 2.05856 R3 2.05613 0.00000 0.00000 0.00000 0.00000 2.05612 R4 2.85738 -0.00001 0.00000 0.00012 0.00012 2.85750 R5 2.06749 0.00000 0.00000 0.00009 0.00009 2.06758 R6 2.92718 -0.00009 0.00000 0.00007 0.00007 2.92725 R7 2.67568 -0.00028 0.00000 -0.00083 -0.00083 2.67485 R8 2.06857 0.00025 0.00000 0.00140 0.00140 2.06997 R9 2.86089 0.00009 0.00000 -0.00026 -0.00026 2.86063 R10 2.68048 -0.00074 0.00000 -0.00390 -0.00390 2.67658 R11 2.05698 0.00005 0.00000 0.00032 0.00032 2.05730 R12 2.83827 -0.00006 0.00000 -0.00055 -0.00055 2.83772 R13 2.24019 0.00003 0.00000 0.00122 0.00122 2.24141 R14 2.06072 -0.00049 0.00000 -0.00153 -0.00153 2.05919 R15 2.05724 0.00011 0.00000 0.00024 0.00024 2.05748 R16 2.06879 -0.00004 0.00000 -0.00044 -0.00044 2.06835 R17 2.62259 -0.00032 0.00000 -0.00050 -0.00050 2.62209 R18 1.81965 -0.00014 0.00000 -0.00054 -0.00054 1.81911 R19 2.68637 0.00139 0.00000 0.00727 0.00727 2.69365 A1 1.88919 0.00000 0.00000 0.00019 0.00019 1.88938 A2 1.90738 0.00000 0.00000 -0.00023 -0.00023 1.90716 A3 1.93430 0.00000 0.00000 0.00012 0.00012 1.93441 A4 1.89883 0.00000 0.00000 -0.00012 -0.00012 1.89870 A5 1.91603 0.00000 0.00000 0.00013 0.00013 1.91616 A6 1.91755 0.00000 0.00000 -0.00009 -0.00009 1.91745 A7 1.93697 -0.00003 0.00000 -0.00018 -0.00018 1.93679 A8 1.99051 0.00015 0.00000 0.00036 0.00036 1.99087 A9 1.88303 0.00004 0.00000 -0.00033 -0.00033 1.88270 A10 1.86624 -0.00005 0.00000 -0.00054 -0.00054 1.86570 A11 1.89037 0.00004 0.00000 0.00082 0.00082 1.89119 A12 1.89429 -0.00014 0.00000 -0.00008 -0.00008 1.89421 A13 1.86427 -0.00014 0.00000 -0.00175 -0.00175 1.86252 A14 1.93332 0.00025 0.00000 -0.00080 -0.00080 1.93252 A15 1.86473 -0.00004 0.00000 -0.00208 -0.00208 1.86265 A16 1.92754 -0.00002 0.00000 0.00019 0.00018 1.92773 A17 1.88424 0.00018 0.00000 0.00255 0.00254 1.88678 A18 1.98457 -0.00022 0.00000 0.00170 0.00169 1.98627 A19 1.96014 0.00013 0.00000 -0.00183 -0.00183 1.95831 A20 2.09398 -0.00020 0.00000 0.00278 0.00278 2.09676 A21 1.99807 0.00001 0.00000 -0.00087 -0.00087 1.99720 A22 1.93905 0.00004 0.00000 0.00066 0.00066 1.93971 A23 1.93213 -0.00029 0.00000 -0.00177 -0.00177 1.93036 A24 1.93739 0.00025 0.00000 0.00036 0.00036 1.93775 A25 1.88072 0.00045 0.00000 0.00521 0.00521 1.88593 A26 1.90030 -0.00041 0.00000 -0.00543 -0.00543 1.89487 A27 1.87200 -0.00003 0.00000 0.00105 0.00105 1.87305 A28 1.88576 -0.00030 0.00000 0.00062 0.00062 1.88639 A29 1.75295 -0.00022 0.00000 0.00055 0.00055 1.75350 A30 1.88513 -0.00025 0.00000 -0.00341 -0.00341 1.88172 A31 1.77509 0.00012 0.00000 -0.00322 -0.00322 1.77186 D1 3.03613 0.00001 0.00000 0.00081 0.00081 3.03694 D2 -1.13806 0.00002 0.00000 0.00023 0.00023 -1.13784 D3 0.96770 -0.00004 0.00000 0.00012 0.00012 0.96782 D4 -1.16104 0.00001 0.00000 0.00121 0.00121 -1.15983 D5 0.94796 0.00002 0.00000 0.00062 0.00062 0.94858 D6 3.05372 -0.00004 0.00000 0.00052 0.00052 3.05424 D7 0.92644 0.00001 0.00000 0.00108 0.00108 0.92753 D8 3.03544 0.00002 0.00000 0.00050 0.00050 3.03594 D9 -1.14198 -0.00004 0.00000 0.00039 0.00039 -1.14159 D10 -1.18546 -0.00002 0.00000 0.00614 0.00614 -1.17933 D11 2.99776 -0.00005 0.00000 0.00744 0.00744 3.00521 D12 0.82763 0.00010 0.00000 0.00723 0.00723 0.83486 D13 0.96249 0.00000 0.00000 0.00574 0.00574 0.96823 D14 -1.13747 -0.00003 0.00000 0.00705 0.00705 -1.13042 D15 2.97558 0.00012 0.00000 0.00684 0.00684 2.98242 D16 2.99825 -0.00006 0.00000 0.00637 0.00637 3.00463 D17 0.89830 -0.00009 0.00000 0.00768 0.00768 0.90598 D18 -1.27184 0.00006 0.00000 0.00746 0.00746 -1.26437 D19 2.89474 0.00007 0.00000 0.00252 0.00252 2.89726 D20 0.79674 0.00006 0.00000 0.00246 0.00246 0.79920 D21 -1.22345 0.00018 0.00000 0.00271 0.00271 -1.22074 D22 1.48639 -0.00009 0.00000 -0.01978 -0.01978 1.46661 D23 -2.37228 -0.00014 0.00000 -0.02017 -0.02017 -2.39244 D24 -0.57544 -0.00006 0.00000 -0.01723 -0.01723 -0.59267 D25 1.84908 -0.00011 0.00000 -0.01762 -0.01762 1.83146 D26 -2.69665 -0.00012 0.00000 -0.02188 -0.02188 -2.71853 D27 -0.27213 -0.00017 0.00000 -0.02227 -0.02227 -0.29440 D28 -2.68245 -0.00021 0.00000 -0.02172 -0.02172 -2.70417 D29 -0.68279 -0.00030 0.00000 -0.02355 -0.02356 -0.70635 D30 1.46235 -0.00035 0.00000 -0.02031 -0.02031 1.44204 D31 0.86447 -0.00029 0.00000 -0.00638 -0.00638 0.85810 D32 2.95344 0.00011 0.00000 -0.00057 -0.00057 2.95288 D33 -1.25278 0.00004 0.00000 -0.00017 -0.00017 -1.25295 D34 -3.00871 -0.00031 0.00000 -0.00709 -0.00709 -3.01581 D35 -0.91975 0.00009 0.00000 -0.00128 -0.00128 -0.92103 D36 1.15722 0.00002 0.00000 -0.00089 -0.00089 1.15633 D37 0.90911 0.00006 0.00000 -0.00073 -0.00073 0.90838 D38 -1.92949 -0.00030 0.00000 -0.05592 -0.05592 -1.98541 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.119720 0.001800 NO RMS Displacement 0.020726 0.001200 NO Predicted change in Energy=-3.721666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004213 -1.547679 0.128397 2 1 0 -1.709830 -1.940086 -0.841604 3 1 0 -1.728441 -2.276733 0.889380 4 1 0 -3.083548 -1.411650 0.148230 5 6 0 -1.315225 -0.230886 0.407458 6 1 0 -1.688541 0.217989 1.332785 7 6 0 0.223423 -0.340515 0.549048 8 1 0 0.415777 -0.907685 1.466208 9 6 0 0.852731 1.033565 0.635096 10 1 0 -0.141939 1.752205 0.087235 11 1 0 0.835678 1.431143 1.648438 12 6 0 2.108790 1.336776 -0.129986 13 1 0 2.019288 1.027096 -1.170888 14 1 0 2.319573 2.404808 -0.112592 15 1 0 2.970659 0.827339 0.312329 16 8 0 -1.606964 0.647519 -0.663453 17 8 0 -1.257234 1.932530 -0.273935 18 1 0 2.532154 -1.279030 -0.765625 19 8 0 0.679839 -1.110614 -0.548573 20 8 0 1.913576 -1.717480 -0.172513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086989 0.000000 3 H 1.089343 1.763515 0.000000 4 H 1.088054 1.773730 1.770308 0.000000 5 C 1.512126 2.153424 2.142076 2.142048 0.000000 6 H 2.160505 3.063610 2.534135 2.450497 1.094114 7 C 2.568376 2.868799 2.770296 3.499149 1.549033 8 H 2.838254 3.303037 2.608581 3.773105 2.139013 9 C 3.883516 4.194039 4.205376 4.659443 2.520057 10 H 3.789326 4.117528 4.403722 4.320505 2.326326 11 H 4.387355 4.903581 4.571567 5.068770 2.988102 12 C 5.030272 5.081937 5.368510 5.881465 3.803983 13 H 4.950370 4.776915 5.404208 5.807451 3.897777 14 H 5.863050 5.970398 6.269545 6.620204 4.519855 15 H 5.515786 5.558523 5.661253 6.457044 4.415618 16 O 2.367219 2.595770 3.313201 2.660697 1.415471 17 O 3.582137 3.940082 4.392407 3.833691 2.268927 18 H 4.631422 4.293856 4.678367 5.691119 4.156567 19 O 2.802401 2.546450 3.037656 3.839172 2.380798 20 O 3.932995 3.691383 3.834667 5.016738 3.601595 6 7 8 9 10 6 H 0.000000 7 C 2.140509 0.000000 8 H 2.390209 1.095383 0.000000 9 C 2.758623 1.513780 2.156416 0.000000 10 H 2.509421 2.173991 3.047561 1.343860 0.000000 11 H 2.818344 2.173082 2.383199 1.088679 1.869805 12 C 4.220321 2.613236 3.232914 1.501657 2.299032 13 H 4.546541 2.837899 3.642650 2.149994 2.603759 14 H 4.789183 3.516875 4.133963 2.142655 2.554381 15 H 4.808407 2.994532 3.296841 2.152284 3.254890 16 O 2.043555 2.407631 3.323492 2.808089 1.982464 17 O 2.388980 2.834851 3.727450 2.467068 1.186105 18 H 4.945570 2.817697 3.098068 3.182857 4.131166 19 O 3.303623 1.416383 2.042119 2.455295 3.045539 20 O 4.357432 2.296367 2.363171 3.057102 4.041203 11 12 13 14 15 11 H 0.000000 12 C 2.189181 0.000000 13 H 3.084281 1.089674 0.000000 14 H 2.500239 1.088772 1.763024 0.000000 15 H 2.589963 1.094525 1.773399 1.758658 0.000000 16 O 3.453319 3.816608 3.681206 4.336959 4.683922 17 O 2.885687 3.421369 3.515669 3.611458 4.409107 18 H 4.006341 2.725017 2.396975 3.747306 2.406463 19 O 3.363283 2.864758 2.598308 3.903460 3.121646 20 O 3.793620 3.060783 2.922434 4.142665 2.797963 16 17 18 19 20 16 O 0.000000 17 O 1.387548 0.000000 18 H 4.566655 4.991527 0.000000 19 O 2.886815 3.617790 1.872577 0.000000 20 O 4.269479 4.836000 0.962631 1.425417 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 6 0 -2.024893 -1.508605 0.125769 2 1 0 -1.728691 -1.907601 -0.840985 3 1 0 -1.766148 -2.239952 0.890524 4 1 0 -3.102194 -1.356402 0.136660 5 6 0 -1.318511 -0.201627 0.407470 6 1 0 -1.692433 0.254907 1.328797 7 6 0 0.217144 -0.333932 0.561620 8 1 0 0.393662 -0.901806 1.481524 9 6 0 0.866252 1.030776 0.649711 10 1 0 -0.113143 1.762951 0.092336 11 1 0 0.847073 1.430893 1.662016 12 6 0 2.132774 1.313406 -0.105944 13 1 0 2.046950 1.002708 -1.146852 14 1 0 2.359382 2.378203 -0.089189 15 1 0 2.983361 0.792154 0.344371 16 8 0 -1.588512 0.678579 -0.667655 17 8 0 -1.222696 1.959108 -0.278149 18 1 0 2.521976 -1.309894 -0.732470 19 8 0 0.670718 -1.113293 -0.530630 20 8 0 1.892190 -1.737677 -0.143378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9749472 1.4597979 0.9481635 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 516.7271280870 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 = 516.7150477248 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000585 0.000304 0.004659 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.816229188 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 0.000002838 0.000001430 0.000004259 2 1 0.000002144 0.000003391 -0.000003674 3 1 0.000000915 -0.000000372 -0.000003066 4 1 0.000000143 -0.000000177 -0.000000566 5 6 0.000003260 -0.000017682 0.000020117 6 1 -0.000000712 0.000004630 -0.000003429 7 6 -0.000007657 -0.000006665 0.000038387 8 1 -0.000006625 0.000004307 -0.000002774 9 6 -0.000021119 0.000025221 -0.000022721 10 1 0.000026680 -0.000000673 0.000021140 11 1 0.000002915 -0.000032664 0.000007497 12 6 0.000070295 0.000029006 0.000097040 13 1 -0.000025007 0.000053057 -0.000068985 14 1 -0.000035161 -0.000000220 -0.000060567 15 1 -0.000034163 -0.000079939 -0.000005403 16 8 0.000019355 0.000025580 -0.000000017 17 8 -0.000018699 -0.000025595 -0.000009456 18 1 -0.000042944 -0.000048263 0.000047222 19 8 0.000296562 -0.000100983 -0.000005498 20 8 -0.000233021 0.000166609 -0.000049506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296562 RMS 0.000062379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289818 RMS 0.000046327 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20148 0.00151 0.00192 0.00305 0.00652 Eigenvalues --- 0.01035 0.01308 0.02335 0.02958 0.03796 Eigenvalues --- 0.04365 0.04388 0.04622 0.05435 0.05673 Eigenvalues --- 0.05750 0.06248 0.06328 0.07459 0.09931 Eigenvalues --- 0.11290 0.11870 0.12351 0.13997 0.14410 Eigenvalues --- 0.14841 0.14921 0.16644 0.17709 0.18518 Eigenvalues --- 0.18695 0.22992 0.24347 0.25065 0.25668 Eigenvalues --- 0.26902 0.28212 0.29563 0.30673 0.31316 Eigenvalues --- 0.31959 0.32952 0.33006 0.33174 0.33243 Eigenvalues --- 0.33408 0.33585 0.33756 0.34217 0.40692 Eigenvalues --- 0.47957 0.48931 0.65753 1.31282 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93788 -0.15158 -0.11363 -0.09081 -0.07933 D21 D27 A8 D30 A9 1 0.06998 -0.06225 0.05974 0.05789 0.05688 RFO step: Lambda0=1.539259566D-08 Lambda=-3.11317834D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529215 RMS(Int)= 0.00001321 Iteration 2 RMS(Cart)= 0.00001526 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 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R2 2.05856 0.00000 0.00000 -0.00001 -0.00001 2.05855 R3 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R4 2.85750 -0.00001 0.00000 0.00000 0.00000 2.85750 R5 2.06758 0.00000 0.00000 -0.00004 -0.00004 2.06754 R6 2.92725 -0.00004 0.00000 -0.00002 -0.00002 2.92723 R7 2.67485 -0.00002 0.00000 0.00003 0.00003 2.67488 R8 2.06997 -0.00001 0.00000 -0.00009 -0.00009 2.06988 R9 2.86063 -0.00002 0.00000 0.00016 0.00016 2.86079 R10 2.67658 0.00000 0.00000 0.00018 0.00018 2.67676 R11 2.05730 -0.00001 0.00000 -0.00006 -0.00006 2.05725 R12 2.83772 0.00000 0.00000 0.00002 0.00002 2.83774 R13 2.24141 0.00003 0.00000 -0.00029 -0.00029 2.24113 R14 2.05919 0.00005 0.00000 0.00017 0.00017 2.05935 R15 2.05748 -0.00001 0.00000 -0.00007 -0.00007 2.05741 R16 2.06835 0.00001 0.00000 -0.00005 -0.00005 2.06830 R17 2.62209 -0.00002 0.00000 -0.00002 -0.00002 2.62206 R18 1.81911 -0.00008 0.00000 -0.00016 -0.00016 1.81895 R19 2.69365 -0.00029 0.00000 -0.00077 -0.00077 2.69288 A1 1.88938 0.00000 0.00000 -0.00008 -0.00008 1.88929 A2 1.90716 0.00000 0.00000 0.00001 0.00001 1.90716 A3 1.93441 -0.00001 0.00000 -0.00004 -0.00004 1.93437 A4 1.89870 0.00000 0.00000 0.00006 0.00006 1.89877 A5 1.91616 0.00000 0.00000 0.00003 0.00003 1.91619 A6 1.91745 0.00000 0.00000 0.00003 0.00003 1.91748 A7 1.93679 0.00000 0.00000 0.00004 0.00004 1.93683 A8 1.99087 0.00000 0.00000 -0.00002 -0.00002 1.99085 A9 1.88270 0.00003 0.00000 0.00015 0.00015 1.88285 A10 1.86570 0.00001 0.00000 -0.00002 -0.00002 1.86568 A11 1.89119 0.00000 0.00000 -0.00022 -0.00022 1.89097 A12 1.89421 -0.00004 0.00000 0.00006 0.00006 1.89426 A13 1.86252 0.00000 0.00000 -0.00019 -0.00019 1.86234 A14 1.93252 -0.00002 0.00000 0.00046 0.00046 1.93298 A15 1.86265 0.00006 0.00000 0.00028 0.00028 1.86293 A16 1.92773 0.00002 0.00000 -0.00007 -0.00007 1.92766 A17 1.88678 -0.00002 0.00000 -0.00024 -0.00024 1.88653 A18 1.98627 -0.00003 0.00000 -0.00025 -0.00025 1.98602 A19 1.95831 -0.00003 0.00000 0.00030 0.00030 1.95861 A20 2.09676 -0.00004 0.00000 -0.00068 -0.00068 2.09608 A21 1.99720 0.00006 0.00000 0.00051 0.00051 1.99771 A22 1.93971 0.00000 0.00000 -0.00032 -0.00032 1.93939 A23 1.93036 0.00002 0.00000 0.00013 0.00013 1.93049 A24 1.93775 -0.00005 0.00000 -0.00024 -0.00024 1.93751 A25 1.88593 -0.00005 0.00000 -0.00029 -0.00029 1.88564 A26 1.89487 0.00002 0.00000 -0.00025 -0.00025 1.89462 A27 1.87305 0.00007 0.00000 0.00100 0.00100 1.87405 A28 1.88639 -0.00005 0.00000 -0.00023 -0.00023 1.88616 A29 1.75350 0.00001 0.00000 -0.00020 -0.00020 1.75329 A30 1.88172 -0.00018 0.00000 -0.00053 -0.00053 1.88119 A31 1.77186 0.00002 0.00000 0.00009 0.00009 1.77195 D1 3.03694 0.00000 0.00000 -0.00110 -0.00110 3.03584 D2 -1.13784 0.00001 0.00000 -0.00111 -0.00111 -1.13895 D3 0.96782 -0.00001 0.00000 -0.00095 -0.00095 0.96688 D4 -1.15983 0.00000 0.00000 -0.00121 -0.00121 -1.16104 D5 0.94858 0.00001 0.00000 -0.00122 -0.00122 0.94736 D6 3.05424 -0.00002 0.00000 -0.00106 -0.00106 3.05318 D7 0.92753 0.00000 0.00000 -0.00110 -0.00110 0.92643 D8 3.03594 0.00001 0.00000 -0.00111 -0.00111 3.03483 D9 -1.14159 -0.00001 0.00000 -0.00094 -0.00094 -1.14253 D10 -1.17933 0.00000 0.00000 -0.00251 -0.00251 -1.18184 D11 3.00521 -0.00001 0.00000 -0.00257 -0.00257 3.00264 D12 0.83486 0.00000 0.00000 -0.00274 -0.00274 0.83212 D13 0.96823 0.00001 0.00000 -0.00249 -0.00249 0.96575 D14 -1.13042 -0.00001 0.00000 -0.00255 -0.00255 -1.13297 D15 2.98242 0.00001 0.00000 -0.00272 -0.00272 2.97970 D16 3.00463 -0.00001 0.00000 -0.00273 -0.00273 3.00190 D17 0.90598 -0.00003 0.00000 -0.00279 -0.00279 0.90319 D18 -1.26437 -0.00001 0.00000 -0.00296 -0.00296 -1.26733 D19 2.89726 0.00000 0.00000 -0.00088 -0.00088 2.89638 D20 0.79920 -0.00001 0.00000 -0.00089 -0.00089 0.79831 D21 -1.22074 0.00000 0.00000 -0.00078 -0.00078 -1.22152 D22 1.46661 0.00002 0.00000 0.00621 0.00621 1.47282 D23 -2.39244 0.00003 0.00000 0.00662 0.00662 -2.38582 D24 -0.59267 0.00002 0.00000 0.00619 0.00619 -0.58647 D25 1.83146 0.00003 0.00000 0.00661 0.00661 1.83807 D26 -2.71853 0.00006 0.00000 0.00674 0.00674 -2.71179 D27 -0.29440 0.00007 0.00000 0.00715 0.00715 -0.28724 D28 -2.70417 0.00004 0.00000 0.00069 0.00069 -2.70348 D29 -0.70635 0.00005 0.00000 0.00050 0.00050 -0.70584 D30 1.44204 0.00004 0.00000 0.00006 0.00006 1.44211 D31 0.85810 0.00005 0.00000 0.00496 0.00496 0.86306 D32 2.95288 -0.00001 0.00000 0.00448 0.00448 2.95736 D33 -1.25295 0.00006 0.00000 0.00566 0.00566 -1.24729 D34 -3.01581 0.00003 0.00000 0.00529 0.00529 -3.01051 D35 -0.92103 -0.00003 0.00000 0.00481 0.00481 -0.91622 D36 1.15633 0.00004 0.00000 0.00599 0.00599 1.16232 D37 0.90838 -0.00002 0.00000 0.00059 0.00059 0.90897 D38 -1.98541 -0.00002 0.00000 -0.00457 -0.00457 -1.98999 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.022404 0.001800 NO RMS Displacement 0.005293 0.001200 NO Predicted change in Energy=-1.548892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003010 -1.547383 0.125352 2 1 0 -1.707626 -1.938003 -0.845070 3 1 0 -1.727416 -2.277612 0.885269 4 1 0 -3.082431 -1.411950 0.144536 5 6 0 -1.314900 -0.230713 0.407145 6 1 0 -1.689945 0.217006 1.332310 7 6 0 0.223515 -0.340091 0.551327 8 1 0 0.414225 -0.906016 1.469541 9 6 0 0.853308 1.033913 0.636507 10 1 0 -0.142596 1.753578 0.092087 11 1 0 0.840545 1.430511 1.650263 12 6 0 2.105995 1.337178 -0.134088 13 1 0 2.009333 1.033033 -1.176073 14 1 0 2.320066 2.404447 -0.112865 15 1 0 2.968436 0.822128 0.300474 16 8 0 -1.605066 0.649072 -0.663081 17 8 0 -1.257290 1.933682 -0.270545 18 1 0 2.533962 -1.284036 -0.759201 19 8 0 0.682080 -1.111920 -0.544306 20 8 0 1.914371 -1.718214 -0.164145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086993 0.000000 3 H 1.089340 1.763461 0.000000 4 H 1.088053 1.773737 1.770345 0.000000 5 C 1.512125 2.153396 2.142093 2.142066 0.000000 6 H 2.160515 3.063554 2.534634 2.450168 1.094094 7 C 2.568351 2.869243 2.769772 3.499092 1.549023 8 H 2.839229 3.305249 2.609459 3.773355 2.138829 9 C 3.883674 4.193535 4.205736 4.659863 2.520518 10 H 3.789273 4.117688 4.403553 4.320410 2.326149 11 H 4.390787 4.905787 4.574911 5.073119 2.991814 12 C 5.027119 5.077008 5.366640 5.878358 3.801807 13 H 4.944810 4.769948 5.401184 5.800690 3.892834 14 H 5.861970 5.967855 6.268975 6.619525 4.519674 15 H 5.510039 5.549428 5.656978 6.452009 4.412123 16 O 2.367362 2.595496 3.313282 2.661327 1.415487 17 O 3.581989 3.939902 4.392257 3.833626 2.268742 18 H 4.629892 4.292564 4.674485 5.690076 4.157353 19 O 2.801389 2.546285 3.034500 3.838758 2.381116 20 O 3.931776 3.691994 3.831032 5.015686 3.601003 6 7 8 9 10 6 H 0.000000 7 C 2.140472 0.000000 8 H 2.389046 1.095334 0.000000 9 C 2.760365 1.513863 2.156400 0.000000 10 H 2.508684 2.174486 3.046452 1.343926 0.000000 11 H 2.824370 2.173342 2.381967 1.088648 1.870521 12 C 4.220695 2.612806 3.235063 1.501669 2.297978 13 H 4.543407 2.838754 3.647404 2.149847 2.599656 14 H 4.790993 3.516982 4.134659 2.142732 2.555453 15 H 4.809509 2.991366 3.298059 2.152101 3.254158 16 O 2.043397 2.407684 3.323238 2.807247 1.982178 17 O 2.388161 2.835190 3.726359 2.467175 1.185952 18 H 4.946608 2.818985 3.098947 3.185198 4.137118 19 O 3.303670 1.416479 2.041989 2.455247 3.048961 20 O 4.356093 2.295673 2.361998 3.056322 4.043526 11 12 13 14 15 11 H 0.000000 12 C 2.189517 0.000000 13 H 3.084190 1.089762 0.000000 14 H 2.499231 1.088733 1.762879 0.000000 15 H 2.592293 1.094498 1.773288 1.759252 0.000000 16 O 3.455897 3.811207 3.670758 4.334829 4.677105 17 O 2.888528 3.418497 3.507417 3.611642 4.406629 18 H 4.005239 2.728495 2.412017 3.750788 2.397416 19 O 3.362320 2.862497 2.600299 3.903072 3.111530 20 O 3.789413 3.061543 2.932981 4.142892 2.789312 16 17 18 19 20 16 O 0.000000 17 O 1.387536 0.000000 18 H 4.569212 4.996607 0.000000 19 O 2.888986 3.621021 1.872236 0.000000 20 O 4.270763 4.838089 0.962546 1.425011 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 6 0 -2.020231 -1.513671 0.121274 2 1 0 -1.722666 -1.909184 -0.846496 3 1 0 -1.759328 -2.246309 0.884052 4 1 0 -3.097988 -1.364761 0.132398 5 6 0 -1.317817 -0.205327 0.406533 6 1 0 -1.693991 0.248216 1.328398 7 6 0 0.218020 -0.333699 0.562099 8 1 0 0.394941 -0.900785 1.482354 9 6 0 0.864273 1.032451 0.650256 10 1 0 -0.118569 1.763785 0.097709 11 1 0 0.849059 1.430472 1.663420 12 6 0 2.126241 1.319085 -0.111511 13 1 0 2.033403 1.014839 -1.153814 14 1 0 2.353456 2.383627 -0.089987 15 1 0 2.978991 0.793874 0.329961 16 8 0 -1.589157 0.676642 -0.666830 17 8 0 -1.228250 1.957315 -0.273283 18 1 0 2.526013 -1.308059 -0.730366 19 8 0 0.674904 -1.112585 -0.529233 20 8 0 1.896723 -1.733716 -0.139346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9748171 1.4607251 0.9482151 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 516.7587785962 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 = 516.7466966676 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000210 -0.000067 -0.001251 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.816230592 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 0.000001131 0.000001094 -0.000002159 2 1 -0.000000842 0.000001443 -0.000000299 3 1 -0.000000265 0.000000415 -0.000001986 4 1 0.000000314 0.000001360 -0.000000298 5 6 -0.000000865 0.000001370 -0.000000119 6 1 -0.000001640 -0.000000938 -0.000000174 7 6 -0.000011272 -0.000003158 -0.000018602 8 1 0.000000367 0.000002454 0.000003875 9 6 -0.000010921 0.000010140 0.000015626 10 1 -0.000000815 -0.000002393 0.000000888 11 1 0.000008754 -0.000010400 0.000003247 12 6 -0.000013757 0.000004117 -0.000021025 13 1 0.000002071 -0.000002287 0.000000674 14 1 0.000003911 -0.000003111 -0.000001120 15 1 0.000009805 -0.000000369 0.000014558 16 8 -0.000000426 0.000001637 0.000001967 17 8 0.000010363 -0.000003151 0.000002272 18 1 -0.000004406 0.000003038 -0.000008908 19 8 0.000033917 0.000001879 0.000004792 20 8 -0.000025425 -0.000003136 0.000006791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033917 RMS 0.000008470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025607 RMS 0.000005737 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20127 0.00107 0.00193 0.00353 0.00623 Eigenvalues --- 0.01006 0.01278 0.02328 0.02956 0.03797 Eigenvalues --- 0.04365 0.04389 0.04623 0.05436 0.05669 Eigenvalues --- 0.05751 0.06248 0.06324 0.07460 0.09931 Eigenvalues --- 0.11290 0.11864 0.12351 0.13994 0.14407 Eigenvalues --- 0.14842 0.14921 0.16643 0.17709 0.18518 Eigenvalues --- 0.18701 0.23000 0.24350 0.25069 0.25673 Eigenvalues --- 0.26925 0.28214 0.29547 0.30675 0.31320 Eigenvalues --- 0.31958 0.32952 0.33008 0.33175 0.33244 Eigenvalues --- 0.33410 0.33585 0.33759 0.34218 0.40703 Eigenvalues --- 0.47957 0.48922 0.65756 1.31375 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93806 -0.15085 -0.11348 -0.09066 -0.07916 D21 D27 A8 D30 A9 1 0.06961 -0.06186 0.05966 0.05756 0.05682 RFO step: Lambda0=2.586320325D-10 Lambda=-1.44640858D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173512 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R4 2.85750 0.00000 0.00000 0.00001 0.00001 2.85751 R5 2.06754 0.00000 0.00000 -0.00001 -0.00001 2.06753 R6 2.92723 -0.00001 0.00000 0.00004 0.00004 2.92727 R7 2.67488 -0.00001 0.00000 -0.00002 -0.00002 2.67486 R8 2.06988 0.00000 0.00000 -0.00001 -0.00001 2.06987 R9 2.86079 0.00000 0.00000 0.00011 0.00011 2.86090 R10 2.67676 0.00000 0.00000 -0.00003 -0.00003 2.67673 R11 2.05725 0.00000 0.00000 -0.00002 -0.00002 2.05722 R12 2.83774 0.00001 0.00000 0.00003 0.00003 2.83778 R13 2.24113 0.00000 0.00000 -0.00011 -0.00011 2.24101 R14 2.05935 0.00000 0.00000 -0.00003 -0.00003 2.05932 R15 2.05741 0.00000 0.00000 0.00002 0.00002 2.05742 R16 2.06830 0.00001 0.00000 0.00006 0.00006 2.06836 R17 2.62206 0.00000 0.00000 -0.00003 -0.00003 2.62204 R18 1.81895 0.00000 0.00000 0.00002 0.00002 1.81897 R19 2.69288 -0.00003 0.00000 -0.00012 -0.00012 2.69276 A1 1.88929 0.00000 0.00000 -0.00004 -0.00004 1.88925 A2 1.90716 0.00000 0.00000 0.00000 0.00000 1.90717 A3 1.93437 0.00000 0.00000 -0.00001 -0.00001 1.93436 A4 1.89877 0.00000 0.00000 0.00003 0.00003 1.89879 A5 1.91619 0.00000 0.00000 0.00001 0.00001 1.91620 A6 1.91748 0.00000 0.00000 0.00001 0.00001 1.91749 A7 1.93683 0.00000 0.00000 -0.00001 -0.00001 1.93682 A8 1.99085 0.00000 0.00000 -0.00003 -0.00003 1.99082 A9 1.88285 0.00001 0.00000 0.00002 0.00002 1.88288 A10 1.86568 0.00000 0.00000 -0.00001 -0.00001 1.86568 A11 1.89097 0.00000 0.00000 -0.00005 -0.00005 1.89092 A12 1.89426 -0.00001 0.00000 0.00007 0.00007 1.89433 A13 1.86234 0.00000 0.00000 -0.00007 -0.00007 1.86227 A14 1.93298 -0.00001 0.00000 0.00018 0.00018 1.93316 A15 1.86293 0.00000 0.00000 0.00009 0.00009 1.86302 A16 1.92766 0.00000 0.00000 -0.00011 -0.00011 1.92755 A17 1.88653 0.00000 0.00000 -0.00004 -0.00004 1.88650 A18 1.98602 0.00000 0.00000 -0.00005 -0.00005 1.98597 A19 1.95861 0.00000 0.00000 0.00017 0.00017 1.95878 A20 2.09608 -0.00001 0.00000 -0.00017 -0.00017 2.09591 A21 1.99771 0.00000 0.00000 0.00001 0.00001 1.99772 A22 1.93939 0.00000 0.00000 0.00004 0.00004 1.93943 A23 1.93049 0.00001 0.00000 0.00005 0.00005 1.93054 A24 1.93751 -0.00001 0.00000 -0.00007 -0.00007 1.93744 A25 1.88564 0.00000 0.00000 0.00001 0.00001 1.88565 A26 1.89462 0.00000 0.00000 0.00017 0.00017 1.89478 A27 1.87405 0.00000 0.00000 -0.00020 -0.00020 1.87385 A28 1.88616 -0.00002 0.00000 -0.00007 -0.00007 1.88608 A29 1.75329 -0.00001 0.00000 -0.00010 -0.00010 1.75319 A30 1.88119 0.00000 0.00000 -0.00003 -0.00003 1.88116 A31 1.77195 -0.00002 0.00000 -0.00007 -0.00007 1.77189 D1 3.03584 0.00000 0.00000 -0.00082 -0.00082 3.03502 D2 -1.13895 0.00000 0.00000 -0.00086 -0.00086 -1.13980 D3 0.96688 0.00000 0.00000 -0.00077 -0.00077 0.96611 D4 -1.16104 0.00000 0.00000 -0.00087 -0.00087 -1.16191 D5 0.94736 0.00000 0.00000 -0.00090 -0.00090 0.94645 D6 3.05318 0.00000 0.00000 -0.00082 -0.00082 3.05237 D7 0.92643 0.00000 0.00000 -0.00082 -0.00082 0.92561 D8 3.03483 0.00000 0.00000 -0.00086 -0.00086 3.03397 D9 -1.14253 0.00000 0.00000 -0.00077 -0.00077 -1.14330 D10 -1.18184 0.00000 0.00000 -0.00111 -0.00111 -1.18295 D11 3.00264 0.00000 0.00000 -0.00104 -0.00104 3.00160 D12 0.83212 0.00000 0.00000 -0.00114 -0.00114 0.83097 D13 0.96575 0.00000 0.00000 -0.00115 -0.00115 0.96460 D14 -1.13297 0.00000 0.00000 -0.00107 -0.00107 -1.13404 D15 2.97970 0.00000 0.00000 -0.00118 -0.00118 2.97852 D16 3.00190 0.00000 0.00000 -0.00117 -0.00117 3.00073 D17 0.90319 0.00000 0.00000 -0.00110 -0.00110 0.90209 D18 -1.26733 0.00000 0.00000 -0.00120 -0.00120 -1.26854 D19 2.89638 0.00001 0.00000 -0.00009 -0.00009 2.89629 D20 0.79831 0.00000 0.00000 -0.00006 -0.00006 0.79825 D21 -1.22152 0.00001 0.00000 -0.00007 -0.00007 -1.22158 D22 1.47282 0.00000 0.00000 0.00221 0.00221 1.47503 D23 -2.38582 0.00000 0.00000 0.00223 0.00223 -2.38359 D24 -0.58647 0.00000 0.00000 0.00225 0.00225 -0.58422 D25 1.83807 0.00000 0.00000 0.00227 0.00227 1.84034 D26 -2.71179 0.00000 0.00000 0.00242 0.00242 -2.70937 D27 -0.28724 0.00000 0.00000 0.00244 0.00244 -0.28481 D28 -2.70348 0.00000 0.00000 0.00015 0.00015 -2.70333 D29 -0.70584 0.00001 0.00000 0.00009 0.00009 -0.70575 D30 1.44211 0.00001 0.00000 -0.00011 -0.00011 1.44200 D31 0.86306 0.00000 0.00000 -0.00286 -0.00286 0.86020 D32 2.95736 0.00000 0.00000 -0.00279 -0.00279 2.95457 D33 -1.24729 -0.00001 0.00000 -0.00305 -0.00305 -1.25034 D34 -3.01051 -0.00001 0.00000 -0.00279 -0.00279 -3.01330 D35 -0.91622 0.00000 0.00000 -0.00272 -0.00272 -0.91893 D36 1.16232 -0.00001 0.00000 -0.00297 -0.00297 1.15935 D37 0.90897 0.00000 0.00000 0.00022 0.00022 0.90919 D38 -1.98999 -0.00001 0.00000 -0.00088 -0.00088 -1.99087 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006607 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-7.219111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002783 -1.547109 0.124049 2 1 0 -1.707550 -1.936579 -0.846881 3 1 0 -1.726831 -2.278155 0.883049 4 1 0 -3.082227 -1.411922 0.143646 5 6 0 -1.314864 -0.230617 0.407147 6 1 0 -1.690371 0.216387 1.332465 7 6 0 0.223499 -0.340090 0.552019 8 1 0 0.413695 -0.905695 1.470529 9 6 0 0.853647 1.033825 0.637079 10 1 0 -0.142585 1.753885 0.094068 11 1 0 0.842628 1.429925 1.651037 12 6 0 2.105156 1.337175 -0.135425 13 1 0 2.007781 1.031019 -1.176739 14 1 0 2.318055 2.404729 -0.116362 15 1 0 2.968695 0.824064 0.299333 16 8 0 -1.604603 0.649990 -0.662506 17 8 0 -1.257131 1.934273 -0.268683 18 1 0 2.534319 -1.285406 -0.757393 19 8 0 0.682555 -1.112390 -0.543057 20 8 0 1.914470 -1.718699 -0.161944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086993 0.000000 3 H 1.089339 1.763435 0.000000 4 H 1.088052 1.773737 1.770360 0.000000 5 C 1.512128 2.153392 2.142105 2.142075 0.000000 6 H 2.160507 3.063513 2.534965 2.449886 1.094090 7 C 2.568343 2.869608 2.769380 3.499059 1.549043 8 H 2.839681 3.306477 2.609718 3.773374 2.138791 9 C 3.883763 4.193467 4.205779 4.660070 2.520738 10 H 3.789169 4.117527 4.403371 4.320450 2.326049 11 H 4.392129 4.906766 4.576219 5.074722 2.993232 12 C 5.026091 5.075468 5.365821 5.877445 3.801170 13 H 4.942006 4.766459 5.398211 5.798237 3.891065 14 H 5.860415 5.965410 6.268120 6.617966 4.518541 15 H 5.510788 5.549976 5.657955 6.452715 4.412806 16 O 2.367374 2.595175 3.313263 2.661716 1.415476 17 O 3.581935 3.939631 4.392227 3.833798 2.268662 18 H 4.629334 4.292493 4.672687 5.689769 4.157517 19 O 2.800902 2.546410 3.032809 3.838602 2.381196 20 O 3.931426 3.692647 3.829370 5.015424 3.600951 6 7 8 9 10 6 H 0.000000 7 C 2.140482 0.000000 8 H 2.388561 1.095328 0.000000 9 C 2.761122 1.513923 2.156370 0.000000 10 H 2.508619 2.174504 3.045891 1.343810 0.000000 11 H 2.826703 2.173503 2.381530 1.088636 1.870761 12 C 4.221007 2.612744 3.235830 1.501686 2.297532 13 H 4.542693 2.837641 3.646916 2.149877 2.600299 14 H 4.791182 3.516807 4.135664 2.142789 2.553943 15 H 4.810773 2.992525 3.300271 2.152093 3.253731 16 O 2.043349 2.407755 3.323178 2.806998 1.982041 17 O 2.387992 2.835233 3.725847 2.467103 1.185893 18 H 4.946807 2.819233 3.099171 3.185600 4.138610 19 O 3.303636 1.416464 2.041944 2.455245 3.049969 20 O 4.355766 2.295580 2.361836 3.056169 4.044237 11 12 13 14 15 11 H 0.000000 12 C 2.189527 0.000000 13 H 3.084320 1.089747 0.000000 14 H 2.500166 1.088742 1.762881 0.000000 15 H 2.591203 1.094531 1.773409 1.759158 0.000000 16 O 3.456837 3.809508 3.668642 4.331816 4.676589 17 O 2.889408 3.417493 3.507148 3.609223 4.405998 18 H 4.004420 2.729278 2.412244 3.751638 2.399003 19 O 3.361999 2.861875 2.598457 3.902185 3.112220 20 O 3.788084 3.061932 2.932484 4.143382 2.791023 16 17 18 19 20 16 O 0.000000 17 O 1.387522 0.000000 18 H 4.570059 4.998027 0.000000 19 O 2.889868 3.622129 1.872139 0.000000 20 O 4.271430 4.838869 0.962557 1.424946 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 6 0 -2.018698 -1.515311 0.119660 2 1 0 -1.721039 -1.909332 -0.848690 3 1 0 -1.756675 -2.248591 0.881437 4 1 0 -3.096617 -1.367623 0.131352 5 6 0 -1.317634 -0.206526 0.406225 6 1 0 -1.694567 0.245899 1.328324 7 6 0 0.218281 -0.333612 0.562266 8 1 0 0.395326 -0.900279 1.482748 9 6 0 0.863663 1.033023 0.650320 10 1 0 -0.120247 1.763907 0.099365 11 1 0 0.849961 1.430438 1.663731 12 6 0 2.124107 1.320952 -0.113512 13 1 0 2.030663 1.014696 -1.155157 14 1 0 2.349207 2.385993 -0.094109 15 1 0 2.978510 0.798407 0.328010 16 8 0 -1.589483 0.676092 -0.666462 17 8 0 -1.230001 1.956741 -0.271584 18 1 0 2.527333 -1.307161 -0.729459 19 8 0 0.676207 -1.112480 -0.528623 20 8 0 1.898256 -1.732542 -0.137995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9747297 1.4610094 0.9481899 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 516.7646923990 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 = 516.7526106939 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000023 -0.000417 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.816230545 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 -0.000001111 -0.000000481 0.000000714 2 1 0.000000098 0.000001221 0.000000346 3 1 -0.000002013 0.000001226 -0.000001836 4 1 0.000000030 0.000001612 -0.000002024 5 6 0.000000813 -0.000000039 0.000000743 6 1 0.000001991 0.000000197 -0.000000250 7 6 0.000008066 -0.000003973 0.000002101 8 1 -0.000003093 -0.000002140 -0.000000583 9 6 0.000008663 -0.000006553 0.000000888 10 1 0.000000909 0.000004349 0.000000396 11 1 -0.000003585 0.000002521 -0.000001231 12 6 0.000013060 0.000004207 0.000009892 13 1 0.000000782 -0.000000299 0.000003009 14 1 -0.000000965 -0.000001042 0.000004501 15 1 -0.000004629 -0.000001328 -0.000009100 16 8 -0.000002582 -0.000005248 -0.000002767 17 8 -0.000007017 0.000011272 -0.000002715 18 1 -0.000002492 -0.000007281 0.000005166 19 8 -0.000026607 0.000002139 -0.000006662 20 8 0.000019683 -0.000000360 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026607 RMS 0.000006006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033384 RMS 0.000007275 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20113 0.00134 0.00196 0.00329 0.00616 Eigenvalues --- 0.01016 0.01295 0.02325 0.02953 0.03798 Eigenvalues --- 0.04365 0.04389 0.04622 0.05437 0.05667 Eigenvalues --- 0.05750 0.06247 0.06322 0.07460 0.09931 Eigenvalues --- 0.11290 0.11860 0.12351 0.13992 0.14406 Eigenvalues --- 0.14843 0.14921 0.16644 0.17718 0.18518 Eigenvalues --- 0.18707 0.23000 0.24350 0.25073 0.25677 Eigenvalues --- 0.26946 0.28217 0.29533 0.30677 0.31324 Eigenvalues --- 0.31959 0.32952 0.33010 0.33175 0.33244 Eigenvalues --- 0.33412 0.33586 0.33762 0.34219 0.40721 Eigenvalues --- 0.47957 0.48919 0.65760 1.31474 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93819 -0.15029 -0.11346 -0.09079 -0.07896 D21 D27 A8 D30 A9 1 0.06952 -0.06452 0.05960 0.05756 0.05677 RFO step: Lambda0=1.109474179D-09 Lambda=-3.57630933D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064285 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R4 2.85751 0.00000 0.00000 0.00000 0.00000 2.85750 R5 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R6 2.92727 0.00001 0.00000 -0.00002 -0.00002 2.92725 R7 2.67486 0.00001 0.00000 0.00001 0.00001 2.67487 R8 2.06987 0.00000 0.00000 0.00001 0.00001 2.06988 R9 2.86090 0.00001 0.00000 -0.00003 -0.00003 2.86087 R10 2.67673 0.00000 0.00000 -0.00001 -0.00001 2.67672 R11 2.05722 0.00000 0.00000 0.00001 0.00001 2.05723 R12 2.83778 0.00000 0.00000 0.00000 0.00000 2.83778 R13 2.24101 0.00000 0.00000 0.00009 0.00009 2.24110 R14 2.05932 0.00000 0.00000 0.00000 0.00000 2.05933 R15 2.05742 0.00000 0.00000 -0.00001 -0.00001 2.05741 R16 2.06836 -0.00001 0.00000 -0.00003 -0.00003 2.06834 R17 2.62204 0.00001 0.00000 0.00002 0.00002 2.62206 R18 1.81897 -0.00001 0.00000 -0.00002 -0.00002 1.81895 R19 2.69276 0.00002 0.00000 0.00007 0.00007 2.69283 A1 1.88925 0.00000 0.00000 0.00001 0.00001 1.88926 A2 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A3 1.93436 0.00000 0.00000 0.00000 0.00000 1.93437 A4 1.89879 0.00000 0.00000 -0.00001 -0.00001 1.89879 A5 1.91620 0.00000 0.00000 -0.00001 -0.00001 1.91619 A6 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A7 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A8 1.99082 -0.00001 0.00000 0.00000 0.00000 1.99082 A9 1.88288 -0.00001 0.00000 0.00000 0.00000 1.88288 A10 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A11 1.89092 0.00000 0.00000 0.00002 0.00002 1.89094 A12 1.89433 0.00002 0.00000 -0.00002 -0.00002 1.89431 A13 1.86227 0.00000 0.00000 -0.00001 -0.00001 1.86226 A14 1.93316 0.00001 0.00000 -0.00007 -0.00007 1.93309 A15 1.86302 -0.00001 0.00000 -0.00003 -0.00003 1.86299 A16 1.92755 -0.00001 0.00000 0.00002 0.00002 1.92757 A17 1.88650 0.00000 0.00000 0.00002 0.00002 1.88652 A18 1.98597 0.00001 0.00000 0.00005 0.00005 1.98602 A19 1.95878 -0.00001 0.00000 -0.00008 -0.00008 1.95870 A20 2.09591 0.00002 0.00000 0.00008 0.00008 2.09599 A21 1.99772 -0.00001 0.00000 0.00000 0.00000 1.99771 A22 1.93943 0.00000 0.00000 -0.00002 -0.00002 1.93941 A23 1.93054 -0.00001 0.00000 -0.00003 -0.00003 1.93052 A24 1.93744 0.00001 0.00000 0.00002 0.00002 1.93747 A25 1.88565 0.00000 0.00000 0.00002 0.00002 1.88567 A26 1.89478 0.00000 0.00000 -0.00009 -0.00009 1.89470 A27 1.87385 0.00000 0.00000 0.00009 0.00009 1.87394 A28 1.88608 0.00003 0.00000 0.00003 0.00003 1.88611 A29 1.75319 0.00001 0.00000 0.00004 0.00004 1.75324 A30 1.88116 0.00000 0.00000 -0.00003 -0.00003 1.88113 A31 1.77189 0.00001 0.00000 -0.00001 -0.00001 1.77187 D1 3.03502 0.00000 0.00000 0.00038 0.00038 3.03540 D2 -1.13980 0.00000 0.00000 0.00038 0.00038 -1.13942 D3 0.96611 0.00001 0.00000 0.00035 0.00035 0.96646 D4 -1.16191 0.00000 0.00000 0.00039 0.00039 -1.16152 D5 0.94645 0.00000 0.00000 0.00039 0.00039 0.94685 D6 3.05237 0.00001 0.00000 0.00037 0.00037 3.05273 D7 0.92561 0.00000 0.00000 0.00038 0.00038 0.92598 D8 3.03397 0.00000 0.00000 0.00038 0.00038 3.03435 D9 -1.14330 0.00001 0.00000 0.00035 0.00035 -1.14295 D10 -1.18295 0.00000 0.00000 0.00041 0.00041 -1.18254 D11 3.00160 0.00000 0.00000 0.00042 0.00042 3.00202 D12 0.83097 0.00000 0.00000 0.00042 0.00042 0.83139 D13 0.96460 0.00000 0.00000 0.00041 0.00041 0.96501 D14 -1.13404 0.00000 0.00000 0.00042 0.00042 -1.13362 D15 2.97852 -0.00001 0.00000 0.00042 0.00042 2.97894 D16 3.00073 0.00001 0.00000 0.00042 0.00042 3.00116 D17 0.90209 0.00001 0.00000 0.00044 0.00044 0.90253 D18 -1.26854 0.00000 0.00000 0.00043 0.00043 -1.26810 D19 2.89629 -0.00001 0.00000 0.00002 0.00002 2.89632 D20 0.79825 0.00000 0.00000 0.00001 0.00001 0.79826 D21 -1.22158 -0.00002 0.00000 0.00001 0.00001 -1.22157 D22 1.47503 0.00000 0.00000 -0.00075 -0.00075 1.47427 D23 -2.38359 0.00000 0.00000 -0.00077 -0.00077 -2.38436 D24 -0.58422 0.00000 0.00000 -0.00072 -0.00072 -0.58494 D25 1.84034 0.00000 0.00000 -0.00073 -0.00073 1.83960 D26 -2.70937 0.00000 0.00000 -0.00080 -0.00080 -2.71017 D27 -0.28481 0.00000 0.00000 -0.00082 -0.00082 -0.28562 D28 -2.70333 0.00001 0.00000 0.00000 0.00000 -2.70333 D29 -0.70575 0.00000 0.00000 -0.00001 -0.00001 -0.70576 D30 1.44200 0.00000 0.00000 0.00007 0.00007 1.44207 D31 0.86020 0.00000 0.00000 0.00104 0.00104 0.86124 D32 2.95457 0.00000 0.00000 0.00104 0.00104 2.95560 D33 -1.25034 0.00000 0.00000 0.00115 0.00115 -1.24919 D34 -3.01330 0.00000 0.00000 0.00100 0.00100 -3.01230 D35 -0.91893 0.00000 0.00000 0.00100 0.00100 -0.91794 D36 1.15935 0.00000 0.00000 0.00111 0.00111 1.16045 D37 0.90919 0.00000 0.00000 -0.00014 -0.00014 0.90904 D38 -1.99087 0.00000 0.00000 -0.00037 -0.00037 -1.99123 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002579 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-1.732681D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002831 -1.547211 0.124524 2 1 0 -1.707476 -1.937152 -0.846178 3 1 0 -1.727056 -2.277918 0.883914 4 1 0 -3.082267 -1.411936 0.143894 5 6 0 -1.314864 -0.230639 0.407125 6 1 0 -1.690210 0.216631 1.332382 7 6 0 0.223514 -0.340070 0.551761 8 1 0 0.413858 -0.905780 1.470180 9 6 0 0.853521 1.033887 0.636907 10 1 0 -0.142602 1.753799 0.093401 11 1 0 0.841888 1.430107 1.650815 12 6 0 2.105440 1.337275 -0.134918 13 1 0 2.008303 1.031900 -1.176487 14 1 0 2.318746 2.404726 -0.114997 15 1 0 2.968593 0.823428 0.299702 16 8 0 -1.604758 0.649653 -0.662749 17 8 0 -1.257200 1.934073 -0.269403 18 1 0 2.534116 -1.285405 -0.758333 19 8 0 0.682409 -1.112211 -0.543489 20 8 0 1.914430 -1.718543 -0.162615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086991 0.000000 3 H 1.089338 1.763440 0.000000 4 H 1.088051 1.773737 1.770353 0.000000 5 C 1.512126 2.153392 2.142097 2.142071 0.000000 6 H 2.160507 3.063527 2.534809 2.450012 1.094091 7 C 2.568334 2.869430 2.769532 3.499063 1.549033 8 H 2.839474 3.305949 2.609594 3.773344 2.138780 9 C 3.883729 4.193485 4.205762 4.659993 2.520658 10 H 3.789207 4.117615 4.403425 4.320424 2.326073 11 H 4.391630 4.906389 4.575703 5.074152 2.992728 12 C 5.026476 5.076031 5.366159 5.877772 3.801400 13 H 4.943040 4.767745 5.399356 5.799107 3.891693 14 H 5.860990 5.966321 6.268452 6.618525 4.518947 15 H 5.510506 5.549726 5.657629 6.452445 4.412551 16 O 2.367377 2.595333 3.313275 2.661551 1.415480 17 O 3.581966 3.939771 4.392240 3.833727 2.268698 18 H 4.629456 4.292271 4.673289 5.689796 4.157580 19 O 2.801068 2.546310 3.033458 3.838634 2.381163 20 O 3.931506 3.692323 3.829953 5.015470 3.600945 6 7 8 9 10 6 H 0.000000 7 C 2.140473 0.000000 8 H 2.388702 1.095332 0.000000 9 C 2.760826 1.513907 2.156375 0.000000 10 H 2.508595 2.174494 3.046068 1.343851 0.000000 11 H 2.825853 2.173437 2.381639 1.088639 1.870705 12 C 4.220873 2.612787 3.235596 1.501686 2.297676 13 H 4.542916 2.838065 3.647150 2.149866 2.600028 14 H 4.791074 3.516883 4.135315 2.142766 2.554480 15 H 4.810310 2.992109 3.299522 2.152100 3.253873 16 O 2.043369 2.407730 3.323186 2.807112 1.982121 17 O 2.388057 2.835234 3.726037 2.467160 1.185940 18 H 4.946931 2.819376 3.099334 3.185939 4.138482 19 O 3.303639 1.416460 2.041959 2.455270 3.049637 20 O 4.355840 2.295586 2.361846 3.056244 4.044018 11 12 13 14 15 11 H 0.000000 12 C 2.189526 0.000000 13 H 3.084271 1.089750 0.000000 14 H 2.499817 1.088737 1.762891 0.000000 15 H 2.591610 1.094517 1.773344 1.759199 0.000000 16 O 3.456554 3.810118 3.669367 4.332920 4.676757 17 O 2.889185 3.417836 3.507169 3.610089 4.406217 18 H 4.005201 2.729627 2.412723 3.751977 2.399038 19 O 3.362110 2.862155 2.599210 3.902570 3.111962 20 O 3.788518 3.061907 2.932862 4.143318 2.790450 16 17 18 19 20 16 O 0.000000 17 O 1.387535 0.000000 18 H 4.569886 4.997816 0.000000 19 O 2.889553 3.621747 1.872157 0.000000 20 O 4.271202 4.838620 0.962548 1.424984 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 6 0 -2.019208 -1.514750 0.120258 2 1 0 -1.721532 -1.909350 -0.847848 3 1 0 -1.757617 -2.247762 0.882440 4 1 0 -3.097070 -1.366631 0.131689 5 6 0 -1.317682 -0.206106 0.406330 6 1 0 -1.694332 0.246715 1.328351 7 6 0 0.218205 -0.333639 0.562181 8 1 0 0.395191 -0.900458 1.482585 9 6 0 0.863880 1.032834 0.650321 10 1 0 -0.119671 1.763876 0.098833 11 1 0 0.849663 1.430393 1.663671 12 6 0 2.124843 1.320384 -0.112796 13 1 0 2.031582 1.014922 -1.154694 14 1 0 2.350682 2.385248 -0.092541 15 1 0 2.978673 0.796841 0.328616 16 8 0 -1.589375 0.676271 -0.666599 17 8 0 -1.229405 1.956945 -0.272204 18 1 0 2.526770 -1.307960 -0.730148 19 8 0 0.675755 -1.112508 -0.528860 20 8 0 1.897704 -1.732978 -0.138427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9747019 1.4609182 0.9481929 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 516.7605451275 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 = 516.7484634865 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000006 0.000144 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.816230591 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 -0.000000797 0.000000985 -0.000000971 2 1 -0.000000673 0.000001164 -0.000001063 3 1 -0.000001242 0.000000559 -0.000001103 4 1 -0.000000657 0.000001457 -0.000001226 5 6 -0.000000282 0.000000336 -0.000000253 6 1 0.000000058 0.000000375 -0.000000188 7 6 -0.000000329 -0.000000568 0.000000651 8 1 -0.000000433 -0.000000972 -0.000000448 9 6 0.000000772 -0.000000614 0.000000143 10 1 0.000000459 0.000000222 0.000000418 11 1 0.000000125 -0.000000737 0.000000631 12 6 0.000000529 -0.000000688 0.000001097 13 1 0.000000960 -0.000000413 0.000000870 14 1 0.000001130 -0.000000613 0.000001612 15 1 0.000000356 -0.000000953 0.000000399 16 8 0.000000811 0.000001000 0.000000004 17 8 0.000000933 0.000001020 0.000000577 18 1 -0.000000168 -0.000002433 -0.000000807 19 8 -0.000001602 0.000000928 -0.000000967 20 8 0.000000050 -0.000000054 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002973 RMS 0.000000616 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20091 0.00150 0.00195 0.00330 0.00606 Eigenvalues --- 0.01008 0.01290 0.02321 0.02952 0.03798 Eigenvalues --- 0.04365 0.04389 0.04620 0.05438 0.05664 Eigenvalues --- 0.05751 0.06247 0.06320 0.07460 0.09931 Eigenvalues --- 0.11290 0.11856 0.12351 0.13989 0.14405 Eigenvalues --- 0.14843 0.14921 0.16643 0.17723 0.18519 Eigenvalues --- 0.18713 0.22999 0.24352 0.25076 0.25679 Eigenvalues --- 0.26968 0.28221 0.29524 0.30678 0.31328 Eigenvalues --- 0.31959 0.32952 0.33011 0.33174 0.33244 Eigenvalues --- 0.33413 0.33586 0.33764 0.34219 0.40744 Eigenvalues --- 0.47958 0.48912 0.65759 1.31599 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93831 -0.14977 -0.11328 -0.09069 -0.07880 D21 D27 A8 D30 A9 1 0.06912 -0.06362 0.05952 0.05782 0.05670 RFO step: Lambda0=1.703873154D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010161 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R4 2.85750 0.00000 0.00000 0.00000 0.00000 2.85750 R5 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R6 2.92725 0.00000 0.00000 0.00000 0.00000 2.92725 R7 2.67487 0.00000 0.00000 0.00000 0.00000 2.67487 R8 2.06988 0.00000 0.00000 0.00000 0.00000 2.06988 R9 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R10 2.67672 0.00000 0.00000 0.00000 0.00000 2.67672 R11 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 R12 2.83778 0.00000 0.00000 0.00000 0.00000 2.83777 R13 2.24110 0.00000 0.00000 0.00001 0.00001 2.24111 R14 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R15 2.05741 0.00000 0.00000 0.00000 0.00000 2.05742 R16 2.06834 0.00000 0.00000 0.00000 0.00000 2.06833 R17 2.62206 0.00000 0.00000 0.00000 0.00000 2.62206 R18 1.81895 0.00000 0.00000 0.00000 0.00000 1.81895 R19 2.69283 0.00000 0.00000 0.00001 0.00001 2.69284 A1 1.88926 0.00000 0.00000 0.00000 0.00000 1.88927 A2 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A3 1.93437 0.00000 0.00000 0.00000 0.00000 1.93437 A4 1.89879 0.00000 0.00000 0.00000 0.00000 1.89879 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A6 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A7 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A8 1.99082 0.00000 0.00000 0.00000 0.00000 1.99082 A9 1.88288 0.00000 0.00000 0.00000 0.00000 1.88288 A10 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A11 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A12 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A13 1.86226 0.00000 0.00000 0.00000 0.00000 1.86227 A14 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A15 1.86299 0.00000 0.00000 0.00000 0.00000 1.86299 A16 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A17 1.88652 0.00000 0.00000 0.00000 0.00000 1.88652 A18 1.98602 0.00000 0.00000 0.00001 0.00001 1.98603 A19 1.95870 0.00000 0.00000 -0.00001 -0.00001 1.95869 A20 2.09599 0.00000 0.00000 0.00001 0.00001 2.09600 A21 1.99771 0.00000 0.00000 0.00000 0.00000 1.99771 A22 1.93941 0.00000 0.00000 0.00000 0.00000 1.93941 A23 1.93052 0.00000 0.00000 0.00000 0.00000 1.93051 A24 1.93747 0.00000 0.00000 0.00000 0.00000 1.93746 A25 1.88567 0.00000 0.00000 0.00001 0.00001 1.88568 A26 1.89470 0.00000 0.00000 -0.00001 -0.00001 1.89468 A27 1.87394 0.00000 0.00000 0.00001 0.00001 1.87396 A28 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A29 1.75324 0.00000 0.00000 0.00000 0.00000 1.75324 A30 1.88113 0.00000 0.00000 -0.00002 -0.00002 1.88111 A31 1.77187 0.00000 0.00000 -0.00002 -0.00002 1.77186 D1 3.03540 0.00000 0.00000 0.00004 0.00004 3.03544 D2 -1.13942 0.00000 0.00000 0.00004 0.00004 -1.13938 D3 0.96646 0.00000 0.00000 0.00004 0.00004 0.96650 D4 -1.16152 0.00000 0.00000 0.00004 0.00004 -1.16148 D5 0.94685 0.00000 0.00000 0.00004 0.00004 0.94689 D6 3.05273 0.00000 0.00000 0.00004 0.00004 3.05277 D7 0.92598 0.00000 0.00000 0.00004 0.00004 0.92602 D8 3.03435 0.00000 0.00000 0.00004 0.00004 3.03439 D9 -1.14295 0.00000 0.00000 0.00004 0.00004 -1.14292 D10 -1.18254 0.00000 0.00000 0.00002 0.00002 -1.18251 D11 3.00202 0.00000 0.00000 0.00002 0.00002 3.00205 D12 0.83139 0.00000 0.00000 0.00002 0.00002 0.83141 D13 0.96501 0.00000 0.00000 0.00003 0.00003 0.96504 D14 -1.13362 0.00000 0.00000 0.00003 0.00003 -1.13359 D15 2.97894 0.00000 0.00000 0.00002 0.00002 2.97896 D16 3.00116 0.00000 0.00000 0.00003 0.00003 3.00118 D17 0.90253 0.00000 0.00000 0.00002 0.00002 0.90256 D18 -1.26810 0.00000 0.00000 0.00002 0.00002 -1.26808 D19 2.89632 0.00000 0.00000 0.00000 0.00000 2.89631 D20 0.79826 0.00000 0.00000 0.00000 0.00000 0.79826 D21 -1.22157 0.00000 0.00000 0.00000 0.00000 -1.22157 D22 1.47427 0.00000 0.00000 -0.00004 -0.00004 1.47423 D23 -2.38436 0.00000 0.00000 -0.00005 -0.00005 -2.38441 D24 -0.58494 0.00000 0.00000 -0.00005 -0.00005 -0.58499 D25 1.83960 0.00000 0.00000 -0.00005 -0.00005 1.83956 D26 -2.71017 0.00000 0.00000 -0.00005 -0.00005 -2.71022 D27 -0.28562 0.00000 0.00000 -0.00005 -0.00005 -0.28567 D28 -2.70333 0.00000 0.00000 0.00001 0.00001 -2.70332 D29 -0.70576 0.00000 0.00000 0.00001 0.00001 -0.70574 D30 1.44207 0.00000 0.00000 0.00002 0.00002 1.44209 D31 0.86124 0.00000 0.00000 0.00007 0.00007 0.86131 D32 2.95560 0.00000 0.00000 0.00007 0.00007 2.95568 D33 -1.24919 0.00000 0.00000 0.00009 0.00009 -1.24910 D34 -3.01230 0.00000 0.00000 0.00006 0.00006 -3.01224 D35 -0.91794 0.00000 0.00000 0.00007 0.00007 -0.91787 D36 1.16045 0.00000 0.00000 0.00008 0.00008 1.16054 D37 0.90904 0.00000 0.00000 0.00000 0.00000 0.90904 D38 -1.99123 0.00000 0.00000 -0.00053 -0.00053 -1.99176 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-8.277007D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5121 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.549 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4155 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5139 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4165 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5017 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1859 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3875 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.425 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2469 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2727 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8311 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7924 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7898 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.864 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9715 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.0654 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.8809 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8953 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3429 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.5361 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.6999 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.758 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.7416 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4417 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.0895 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.7907 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.2252 -DE/DX = 0.0 ! ! A20 A(7,9,12) 120.0913 -DE/DX = 0.0 ! ! A21 A(11,9,12) 114.4606 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.12 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.6104 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.0087 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.041 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.5582 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.369 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.0663 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.453 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.781 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.5209 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 173.9157 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -65.2841 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.3743 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.55 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 54.2503 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 174.9086 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.055 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 173.8552 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.4864 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -67.7543 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 172.0033 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 47.6352 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.291 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -64.9514 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 170.6804 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 171.9536 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.7112 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -72.6569 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 165.9468 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 45.7372 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.9909 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) 84.4697 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -136.6139 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) -33.5148 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 105.4016 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -155.2814 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -16.3651 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -154.8895 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -40.4369 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 82.6246 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 49.3455 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 169.3436 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -71.5733 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -172.592 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -52.594 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 66.4891 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 52.0844 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -114.0893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002831 -1.547211 0.124524 2 1 0 -1.707476 -1.937152 -0.846178 3 1 0 -1.727056 -2.277918 0.883914 4 1 0 -3.082267 -1.411936 0.143894 5 6 0 -1.314864 -0.230639 0.407125 6 1 0 -1.690210 0.216631 1.332382 7 6 0 0.223514 -0.340070 0.551761 8 1 0 0.413858 -0.905780 1.470180 9 6 0 0.853521 1.033887 0.636907 10 1 0 -0.142602 1.753799 0.093401 11 1 0 0.841888 1.430107 1.650815 12 6 0 2.105440 1.337275 -0.134918 13 1 0 2.008303 1.031900 -1.176487 14 1 0 2.318746 2.404726 -0.114997 15 1 0 2.968593 0.823428 0.299702 16 8 0 -1.604758 0.649653 -0.662749 17 8 0 -1.257200 1.934073 -0.269403 18 1 0 2.534116 -1.285405 -0.758333 19 8 0 0.682409 -1.112211 -0.543489 20 8 0 1.914430 -1.718543 -0.162615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086991 0.000000 3 H 1.089338 1.763440 0.000000 4 H 1.088051 1.773737 1.770353 0.000000 5 C 1.512126 2.153392 2.142097 2.142071 0.000000 6 H 2.160507 3.063527 2.534809 2.450012 1.094091 7 C 2.568334 2.869430 2.769532 3.499063 1.549033 8 H 2.839474 3.305949 2.609594 3.773344 2.138780 9 C 3.883729 4.193485 4.205762 4.659993 2.520658 10 H 3.789207 4.117615 4.403425 4.320424 2.326073 11 H 4.391630 4.906389 4.575703 5.074152 2.992728 12 C 5.026476 5.076031 5.366159 5.877772 3.801400 13 H 4.943040 4.767745 5.399356 5.799107 3.891693 14 H 5.860990 5.966321 6.268452 6.618525 4.518947 15 H 5.510506 5.549726 5.657629 6.452445 4.412551 16 O 2.367377 2.595333 3.313275 2.661551 1.415480 17 O 3.581966 3.939771 4.392240 3.833727 2.268698 18 H 4.629456 4.292271 4.673289 5.689796 4.157580 19 O 2.801068 2.546310 3.033458 3.838634 2.381163 20 O 3.931506 3.692323 3.829953 5.015470 3.600945 6 7 8 9 10 6 H 0.000000 7 C 2.140473 0.000000 8 H 2.388702 1.095332 0.000000 9 C 2.760826 1.513907 2.156375 0.000000 10 H 2.508595 2.174494 3.046068 1.343851 0.000000 11 H 2.825853 2.173437 2.381639 1.088639 1.870705 12 C 4.220873 2.612787 3.235596 1.501686 2.297676 13 H 4.542916 2.838065 3.647150 2.149866 2.600028 14 H 4.791074 3.516883 4.135315 2.142766 2.554480 15 H 4.810310 2.992109 3.299522 2.152100 3.253873 16 O 2.043369 2.407730 3.323186 2.807112 1.982121 17 O 2.388057 2.835234 3.726037 2.467160 1.185940 18 H 4.946931 2.819376 3.099334 3.185939 4.138482 19 O 3.303639 1.416460 2.041959 2.455270 3.049637 20 O 4.355840 2.295586 2.361846 3.056244 4.044018 11 12 13 14 15 11 H 0.000000 12 C 2.189526 0.000000 13 H 3.084271 1.089750 0.000000 14 H 2.499817 1.088737 1.762891 0.000000 15 H 2.591610 1.094517 1.773344 1.759199 0.000000 16 O 3.456554 3.810118 3.669367 4.332920 4.676757 17 O 2.889185 3.417836 3.507169 3.610089 4.406217 18 H 4.005201 2.729627 2.412723 3.751977 2.399038 19 O 3.362110 2.862155 2.599210 3.902570 3.111962 20 O 3.788518 3.061907 2.932862 4.143318 2.790450 16 17 18 19 20 16 O 0.000000 17 O 1.387535 0.000000 18 H 4.569886 4.997816 0.000000 19 O 2.889553 3.621747 1.872157 0.000000 20 O 4.271202 4.838620 0.962548 1.424984 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 6 0 -2.019208 -1.514750 0.120258 2 1 0 -1.721532 -1.909350 -0.847848 3 1 0 -1.757617 -2.247762 0.882440 4 1 0 -3.097070 -1.366631 0.131689 5 6 0 -1.317682 -0.206106 0.406330 6 1 0 -1.694332 0.246715 1.328351 7 6 0 0.218205 -0.333639 0.562181 8 1 0 0.395191 -0.900458 1.482585 9 6 0 0.863880 1.032834 0.650321 10 1 0 -0.119671 1.763876 0.098833 11 1 0 0.849663 1.430393 1.663671 12 6 0 2.124843 1.320384 -0.112796 13 1 0 2.031582 1.014922 -1.154694 14 1 0 2.350682 2.385248 -0.092541 15 1 0 2.978673 0.796841 0.328616 16 8 0 -1.589375 0.676271 -0.666599 17 8 0 -1.229405 1.956945 -0.272204 18 1 0 2.526770 -1.307960 -0.730148 19 8 0 0.675755 -1.112508 -0.528860 20 8 0 1.897704 -1.732978 -0.138427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9747019 1.4609182 0.9481929 ********************************************************************** 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 -- -19.32426 -19.32176 -19.32170 -19.30826 -10.36020 Alpha occ. eigenvalues -- -10.35737 -10.31807 -10.29721 -10.28444 -1.25365 Alpha occ. eigenvalues -- -1.24617 -1.03849 -0.99370 -0.90861 -0.85479 Alpha occ. eigenvalues -- -0.80266 -0.71242 -0.70072 -0.66209 -0.61667 Alpha occ. eigenvalues -- -0.59441 -0.58425 -0.55847 -0.53955 -0.52981 Alpha occ. eigenvalues -- -0.51721 -0.50087 -0.48930 -0.48039 -0.47253 Alpha occ. eigenvalues -- -0.45349 -0.44246 -0.42888 -0.40331 -0.36933 Alpha occ. eigenvalues -- -0.34928 -0.30370 Alpha virt. eigenvalues -- 0.02669 0.03168 0.03729 0.04235 0.05200 Alpha virt. eigenvalues -- 0.05440 0.05530 0.06434 0.06729 0.07621 Alpha virt. eigenvalues -- 0.07945 0.09201 0.10475 0.10841 0.10982 Alpha virt. eigenvalues -- 0.11311 0.11666 0.11845 0.12644 0.13409 Alpha virt. eigenvalues -- 0.13620 0.13769 0.14362 0.14543 0.15077 Alpha virt. eigenvalues -- 0.15387 0.15847 0.16005 0.17113 0.17855 Alpha virt. eigenvalues -- 0.18725 0.19287 0.20012 0.20075 0.21066 Alpha virt. eigenvalues -- 0.21559 0.22098 0.22239 0.22419 0.22981 Alpha virt. eigenvalues -- 0.23777 0.23980 0.24222 0.24858 0.25389 Alpha virt. eigenvalues -- 0.26018 0.26179 0.27009 0.27165 0.27633 Alpha virt. eigenvalues -- 0.28443 0.28601 0.29431 0.29745 0.30441 Alpha virt. eigenvalues -- 0.31134 0.31967 0.32632 0.32719 0.33542 Alpha virt. eigenvalues -- 0.33870 0.34794 0.34948 0.35562 0.35984 Alpha virt. eigenvalues -- 0.36385 0.37248 0.37609 0.37917 0.38188 Alpha virt. eigenvalues -- 0.39311 0.39890 0.40155 0.40233 0.40670 Alpha virt. eigenvalues -- 0.41135 0.41636 0.41973 0.42382 0.43147 Alpha virt. eigenvalues -- 0.43479 0.43576 0.44275 0.44701 0.44923 Alpha virt. eigenvalues -- 0.45404 0.46571 0.46809 0.46893 0.47271 Alpha virt. eigenvalues -- 0.47916 0.48454 0.49135 0.49521 0.50500 Alpha virt. eigenvalues -- 0.51209 0.51580 0.52489 0.52577 0.53027 Alpha virt. eigenvalues -- 0.53752 0.53990 0.54271 0.55127 0.55595 Alpha virt. eigenvalues -- 0.55869 0.56617 0.57092 0.57446 0.58203 Alpha virt. eigenvalues -- 0.58905 0.59167 0.59615 0.60002 0.61034 Alpha virt. eigenvalues -- 0.62027 0.62489 0.63029 0.63702 0.64582 Alpha virt. eigenvalues -- 0.64759 0.65476 0.67480 0.68130 0.68713 Alpha virt. eigenvalues -- 0.69809 0.70484 0.71822 0.72615 0.73173 Alpha virt. eigenvalues -- 0.73628 0.75366 0.76017 0.76950 0.77108 Alpha virt. eigenvalues -- 0.77711 0.78860 0.79382 0.80118 0.80571 Alpha virt. eigenvalues -- 0.80808 0.81346 0.82628 0.83061 0.83832 Alpha virt. eigenvalues -- 0.84267 0.85037 0.85725 0.87208 0.87612 Alpha virt. eigenvalues -- 0.87691 0.88090 0.88808 0.89525 0.90446 Alpha virt. eigenvalues -- 0.90711 0.91919 0.92151 0.92696 0.93121 Alpha virt. eigenvalues -- 0.94137 0.94456 0.95086 0.95953 0.96281 Alpha virt. eigenvalues -- 0.96600 0.97680 0.98253 0.98481 0.99385 Alpha virt. eigenvalues -- 1.00241 1.00469 1.00646 1.01334 1.02452 Alpha virt. eigenvalues -- 1.03263 1.03790 1.04478 1.05147 1.05569 Alpha virt. eigenvalues -- 1.06301 1.06413 1.07465 1.08343 1.08868 Alpha virt. eigenvalues -- 1.09042 1.10182 1.11352 1.11957 1.12920 Alpha virt. eigenvalues -- 1.13508 1.14009 1.14117 1.14391 1.15372 Alpha virt. eigenvalues -- 1.15952 1.17316 1.18377 1.18935 1.19290 Alpha virt. eigenvalues -- 1.20123 1.20741 1.20910 1.21197 1.22244 Alpha virt. eigenvalues -- 1.23900 1.24434 1.25928 1.26074 1.26597 Alpha virt. eigenvalues -- 1.26868 1.28833 1.29234 1.29843 1.31045 Alpha virt. eigenvalues -- 1.31498 1.33166 1.34007 1.34618 1.35224 Alpha virt. eigenvalues -- 1.35568 1.37488 1.38169 1.38937 1.39879 Alpha virt. eigenvalues -- 1.40060 1.41119 1.41643 1.41935 1.44089 Alpha virt. eigenvalues -- 1.45029 1.45256 1.45763 1.46248 1.46995 Alpha virt. eigenvalues -- 1.47383 1.48494 1.49521 1.50060 1.50413 Alpha virt. eigenvalues -- 1.51762 1.52595 1.53192 1.54012 1.54459 Alpha virt. eigenvalues -- 1.55412 1.55966 1.56330 1.57164 1.57570 Alpha virt. eigenvalues -- 1.58670 1.59089 1.60388 1.61694 1.62158 Alpha virt. eigenvalues -- 1.62451 1.64065 1.64613 1.64949 1.66024 Alpha virt. eigenvalues -- 1.66252 1.66605 1.67747 1.68764 1.69249 Alpha virt. eigenvalues -- 1.69956 1.70293 1.71269 1.72084 1.73138 Alpha virt. eigenvalues -- 1.73586 1.74288 1.75081 1.75311 1.76150 Alpha virt. eigenvalues -- 1.77446 1.78134 1.78728 1.79568 1.81202 Alpha virt. eigenvalues -- 1.81767 1.82753 1.83264 1.85098 1.85631 Alpha virt. eigenvalues -- 1.86187 1.87697 1.88099 1.89794 1.90792 Alpha virt. eigenvalues -- 1.91489 1.91973 1.92222 1.93267 1.93981 Alpha virt. eigenvalues -- 1.95681 1.97732 1.98771 1.99733 2.00737 Alpha virt. eigenvalues -- 2.01769 2.04313 2.04498 2.06117 2.07322 Alpha virt. eigenvalues -- 2.07976 2.09647 2.11222 2.12047 2.12520 Alpha virt. eigenvalues -- 2.12958 2.13549 2.15007 2.16370 2.16632 Alpha virt. eigenvalues -- 2.17899 2.18740 2.19777 2.20267 2.21975 Alpha virt. eigenvalues -- 2.22952 2.24774 2.24826 2.26511 2.27980 Alpha virt. eigenvalues -- 2.29376 2.29745 2.31643 2.33702 2.34484 Alpha virt. eigenvalues -- 2.36090 2.36418 2.37841 2.39699 2.42244 Alpha virt. eigenvalues -- 2.43309 2.44949 2.45569 2.45722 2.47851 Alpha virt. eigenvalues -- 2.49990 2.51034 2.53147 2.53655 2.54901 Alpha virt. eigenvalues -- 2.55575 2.58184 2.59319 2.60209 2.61874 Alpha virt. eigenvalues -- 2.64770 2.65374 2.66219 2.66874 2.68837 Alpha virt. eigenvalues -- 2.70292 2.72338 2.75657 2.77294 2.77539 Alpha virt. eigenvalues -- 2.79346 2.80287 2.82834 2.85465 2.85906 Alpha virt. eigenvalues -- 2.88222 2.89052 2.89469 2.92305 2.93502 Alpha virt. eigenvalues -- 2.95102 2.96278 2.98355 3.00189 3.03669 Alpha virt. eigenvalues -- 3.04977 3.06865 3.10005 3.11604 3.14108 Alpha virt. eigenvalues -- 3.17335 3.19165 3.19854 3.22447 3.23004 Alpha virt. eigenvalues -- 3.25291 3.25915 3.27290 3.28173 3.29746 Alpha virt. eigenvalues -- 3.30441 3.33725 3.34881 3.35809 3.36792 Alpha virt. eigenvalues -- 3.38471 3.38613 3.40864 3.43009 3.44290 Alpha virt. eigenvalues -- 3.45850 3.46685 3.47060 3.48135 3.49481 Alpha virt. eigenvalues -- 3.50319 3.51624 3.53705 3.54276 3.54849 Alpha virt. eigenvalues -- 3.57367 3.58817 3.59661 3.61135 3.63141 Alpha virt. eigenvalues -- 3.64000 3.64964 3.65952 3.67318 3.67809 Alpha virt. eigenvalues -- 3.70107 3.71452 3.71922 3.74079 3.74663 Alpha virt. eigenvalues -- 3.76913 3.78076 3.78409 3.79340 3.81055 Alpha virt. eigenvalues -- 3.82087 3.84421 3.85486 3.87424 3.88013 Alpha virt. eigenvalues -- 3.90472 3.90621 3.92489 3.94420 3.95793 Alpha virt. eigenvalues -- 3.96080 3.98534 3.99027 4.00628 4.02152 Alpha virt. eigenvalues -- 4.03524 4.03790 4.05157 4.06960 4.07428 Alpha virt. eigenvalues -- 4.09312 4.10401 4.11838 4.13462 4.13875 Alpha virt. eigenvalues -- 4.14488 4.15200 4.17635 4.18747 4.20958 Alpha virt. eigenvalues -- 4.21938 4.22564 4.23600 4.25719 4.27316 Alpha virt. eigenvalues -- 4.29232 4.29274 4.30081 4.32013 4.34536 Alpha virt. eigenvalues -- 4.35475 4.37976 4.38530 4.40921 4.42084 Alpha virt. eigenvalues -- 4.44099 4.44976 4.46811 4.48490 4.49239 Alpha virt. eigenvalues -- 4.51984 4.53663 4.55056 4.57125 4.57795 Alpha virt. eigenvalues -- 4.58740 4.59962 4.60589 4.61815 4.63284 Alpha virt. eigenvalues -- 4.63955 4.65273 4.67290 4.68052 4.71202 Alpha virt. eigenvalues -- 4.71796 4.74732 4.75748 4.78093 4.82635 Alpha virt. eigenvalues -- 4.83757 4.84762 4.85481 4.87214 4.88873 Alpha virt. eigenvalues -- 4.91884 4.95556 4.96555 4.97271 4.97691 Alpha virt. eigenvalues -- 4.98769 5.00672 5.01370 5.03023 5.03427 Alpha virt. eigenvalues -- 5.05520 5.07336 5.07746 5.10227 5.11160 Alpha virt. eigenvalues -- 5.13823 5.15473 5.16383 5.17708 5.19030 Alpha virt. eigenvalues -- 5.20859 5.22678 5.23157 5.25468 5.26435 Alpha virt. eigenvalues -- 5.27776 5.29547 5.31157 5.32169 5.36846 Alpha virt. eigenvalues -- 5.37766 5.39642 5.42188 5.44840 5.45168 Alpha virt. eigenvalues -- 5.47927 5.53523 5.55138 5.57920 5.58162 Alpha virt. eigenvalues -- 5.59288 5.63291 5.66359 5.66717 5.67695 Alpha virt. eigenvalues -- 5.71869 5.76451 5.79490 5.82143 5.86670 Alpha virt. eigenvalues -- 5.89903 5.91011 5.94915 5.96568 5.98340 Alpha virt. eigenvalues -- 6.00566 6.02163 6.07548 6.14527 6.21633 Alpha virt. eigenvalues -- 6.22485 6.29443 6.31104 6.33101 6.35812 Alpha virt. eigenvalues -- 6.37891 6.41218 6.44040 6.46908 6.48731 Alpha virt. eigenvalues -- 6.52716 6.54512 6.54685 6.58981 6.60458 Alpha virt. eigenvalues -- 6.62681 6.66560 6.68195 6.69890 6.72976 Alpha virt. eigenvalues -- 6.74721 6.79967 6.82471 6.85657 6.90222 Alpha virt. eigenvalues -- 6.91276 6.95057 6.97280 7.00696 7.01628 Alpha virt. eigenvalues -- 7.02344 7.04386 7.06444 7.09977 7.11840 Alpha virt. eigenvalues -- 7.12792 7.16098 7.18487 7.24572 7.25731 Alpha virt. eigenvalues -- 7.33561 7.36748 7.39830 7.43297 7.47296 Alpha virt. eigenvalues -- 7.54162 7.60499 7.61070 7.75659 7.84784 Alpha virt. eigenvalues -- 7.89786 7.97846 8.04251 8.20252 8.37145 Alpha virt. eigenvalues -- 8.45470 14.39673 15.15974 15.50867 15.72526 Alpha virt. eigenvalues -- 17.16492 17.73897 18.07139 18.83480 19.05115 Beta occ. eigenvalues -- -19.32426 -19.32168 -19.31967 -19.29750 -10.36029 Beta occ. eigenvalues -- -10.35698 -10.31072 -10.29740 -10.28445 -1.25064 Beta occ. eigenvalues -- -1.23595 -1.03671 -0.97658 -0.89657 -0.84910 Beta occ. eigenvalues -- -0.80055 -0.70369 -0.68980 -0.65782 -0.60905 Beta occ. eigenvalues -- -0.58980 -0.57493 -0.55344 -0.53364 -0.51607 Beta occ. eigenvalues -- -0.50953 -0.49558 -0.48379 -0.47207 -0.46779 Beta occ. eigenvalues -- -0.44785 -0.43163 -0.41436 -0.39475 -0.36520 Beta occ. eigenvalues -- -0.33289 Beta virt. eigenvalues -- -0.04378 0.02809 0.03266 0.03777 0.04318 Beta virt. eigenvalues -- 0.05269 0.05527 0.05630 0.06508 0.06831 Beta virt. eigenvalues -- 0.07713 0.08070 0.09266 0.10544 0.10926 Beta virt. eigenvalues -- 0.11101 0.11441 0.11768 0.11956 0.12713 Beta virt. eigenvalues -- 0.13504 0.13673 0.13898 0.14509 0.14790 Beta virt. eigenvalues -- 0.15302 0.15481 0.15906 0.16127 0.17271 Beta virt. eigenvalues -- 0.17998 0.18788 0.19395 0.20155 0.20263 Beta virt. eigenvalues -- 0.21174 0.21752 0.22211 0.22436 0.22641 Beta virt. eigenvalues -- 0.23115 0.23890 0.24055 0.24378 0.24962 Beta virt. eigenvalues -- 0.25548 0.26097 0.26381 0.27181 0.27400 Beta virt. eigenvalues -- 0.27798 0.28574 0.28742 0.29644 0.29986 Beta virt. eigenvalues -- 0.30660 0.31241 0.32115 0.32701 0.32777 Beta virt. eigenvalues -- 0.33731 0.33963 0.34860 0.35061 0.35726 Beta virt. eigenvalues -- 0.36110 0.36470 0.37557 0.37699 0.38173 Beta virt. eigenvalues -- 0.38383 0.39443 0.39965 0.40285 0.40335 Beta virt. eigenvalues -- 0.40990 0.41242 0.41820 0.42096 0.42992 Beta virt. eigenvalues -- 0.43372 0.43562 0.43682 0.44351 0.44790 Beta virt. eigenvalues -- 0.45057 0.45546 0.46784 0.46937 0.47093 Beta virt. eigenvalues -- 0.47350 0.47966 0.48602 0.49260 0.49590 Beta virt. eigenvalues -- 0.50643 0.51348 0.51934 0.52569 0.52656 Beta virt. eigenvalues -- 0.53160 0.53861 0.54068 0.54392 0.55226 Beta virt. eigenvalues -- 0.55770 0.55964 0.56709 0.57231 0.57538 Beta virt. eigenvalues -- 0.58353 0.58993 0.59244 0.59725 0.60271 Beta virt. eigenvalues -- 0.61253 0.62128 0.62639 0.63199 0.63799 Beta virt. eigenvalues -- 0.64732 0.64832 0.65650 0.67613 0.68322 Beta virt. eigenvalues -- 0.68801 0.69993 0.70568 0.71969 0.72746 Beta virt. eigenvalues -- 0.73259 0.73782 0.75423 0.76065 0.77029 Beta virt. eigenvalues -- 0.77208 0.77804 0.78967 0.79437 0.80222 Beta virt. eigenvalues -- 0.80797 0.80943 0.81490 0.82689 0.83167 Beta virt. eigenvalues -- 0.83953 0.84412 0.85111 0.85809 0.87307 Beta virt. eigenvalues -- 0.87707 0.87784 0.88186 0.88870 0.89640 Beta virt. eigenvalues -- 0.90477 0.90784 0.92036 0.92258 0.92757 Beta virt. eigenvalues -- 0.93177 0.94251 0.94563 0.95212 0.96039 Beta virt. eigenvalues -- 0.96362 0.96686 0.97766 0.98336 0.98602 Beta virt. eigenvalues -- 0.99516 1.00413 1.00581 1.00729 1.01440 Beta virt. eigenvalues -- 1.02732 1.03372 1.03833 1.04609 1.05202 Beta virt. eigenvalues -- 1.05625 1.06448 1.06526 1.07577 1.08412 Beta virt. eigenvalues -- 1.08932 1.09164 1.10225 1.11428 1.12090 Beta virt. eigenvalues -- 1.13150 1.13564 1.14082 1.14216 1.14448 Beta virt. eigenvalues -- 1.15493 1.16055 1.17370 1.18446 1.18943 Beta virt. eigenvalues -- 1.19408 1.20164 1.20811 1.20997 1.21273 Beta virt. eigenvalues -- 1.22369 1.23931 1.24530 1.25970 1.26127 Beta virt. eigenvalues -- 1.26645 1.26970 1.28932 1.29257 1.29876 Beta virt. eigenvalues -- 1.31152 1.31574 1.33252 1.34121 1.34742 Beta virt. eigenvalues -- 1.35355 1.35678 1.37601 1.38240 1.38985 Beta virt. eigenvalues -- 1.39932 1.40181 1.41211 1.41755 1.42012 Beta virt. eigenvalues -- 1.44196 1.45084 1.45335 1.45841 1.46361 Beta virt. eigenvalues -- 1.47063 1.47477 1.48591 1.49603 1.50198 Beta virt. eigenvalues -- 1.50527 1.51947 1.52655 1.53371 1.54132 Beta virt. eigenvalues -- 1.54550 1.55504 1.56111 1.56429 1.57268 Beta virt. eigenvalues -- 1.57685 1.58818 1.59276 1.60573 1.61868 Beta virt. eigenvalues -- 1.62256 1.62647 1.64254 1.64824 1.65038 Beta virt. eigenvalues -- 1.66216 1.66343 1.66927 1.67797 1.68839 Beta virt. eigenvalues -- 1.69418 1.70104 1.70538 1.71379 1.72206 Beta virt. eigenvalues -- 1.73306 1.73723 1.74407 1.75240 1.75530 Beta virt. eigenvalues -- 1.76314 1.77531 1.78206 1.78939 1.79730 Beta virt. eigenvalues -- 1.81497 1.81957 1.82999 1.83461 1.85214 Beta virt. eigenvalues -- 1.85788 1.86273 1.87754 1.88324 1.89947 Beta virt. eigenvalues -- 1.90913 1.91644 1.92117 1.92395 1.93394 Beta virt. eigenvalues -- 1.94311 1.95807 1.97954 1.99003 2.00000 Beta virt. eigenvalues -- 2.00894 2.01943 2.04474 2.04593 2.06303 Beta virt. eigenvalues -- 2.07433 2.08170 2.09735 2.11323 2.12406 Beta virt. eigenvalues -- 2.12716 2.13082 2.13666 2.15093 2.16534 Beta virt. eigenvalues -- 2.16964 2.18161 2.19046 2.19986 2.20416 Beta virt. eigenvalues -- 2.22109 2.23205 2.25002 2.25123 2.26677 Beta virt. eigenvalues -- 2.28228 2.29679 2.30020 2.32009 2.33925 Beta virt. eigenvalues -- 2.34755 2.36369 2.36571 2.38098 2.39905 Beta virt. eigenvalues -- 2.42507 2.43453 2.45210 2.45753 2.46038 Beta virt. eigenvalues -- 2.47992 2.50257 2.51254 2.53343 2.54038 Beta virt. eigenvalues -- 2.55012 2.56110 2.58389 2.59571 2.60601 Beta virt. eigenvalues -- 2.62153 2.65077 2.65614 2.66426 2.67059 Beta virt. eigenvalues -- 2.69002 2.70550 2.72567 2.75848 2.77488 Beta virt. eigenvalues -- 2.77693 2.79569 2.80525 2.83058 2.85722 Beta virt. eigenvalues -- 2.86325 2.88434 2.89264 2.89698 2.92532 Beta virt. eigenvalues -- 2.93785 2.95417 2.96733 2.98830 3.00656 Beta virt. eigenvalues -- 3.03875 3.05215 3.07030 3.10224 3.11911 Beta virt. eigenvalues -- 3.14357 3.17447 3.19321 3.20013 3.22771 Beta virt. eigenvalues -- 3.23385 3.25580 3.26098 3.27556 3.28481 Beta virt. eigenvalues -- 3.30027 3.30846 3.33897 3.35064 3.36093 Beta virt. eigenvalues -- 3.37205 3.38824 3.38915 3.41289 3.43298 Beta virt. eigenvalues -- 3.44675 3.46153 3.46877 3.47317 3.48282 Beta virt. eigenvalues -- 3.49663 3.50565 3.51917 3.53993 3.54518 Beta virt. eigenvalues -- 3.55571 3.57699 3.59041 3.60011 3.61526 Beta virt. eigenvalues -- 3.63494 3.64208 3.65439 3.66144 3.67585 Beta virt. eigenvalues -- 3.67962 3.70509 3.71793 3.72329 3.74336 Beta virt. eigenvalues -- 3.74966 3.77056 3.78445 3.78661 3.79687 Beta virt. eigenvalues -- 3.81262 3.82292 3.84845 3.85969 3.87666 Beta virt. eigenvalues -- 3.88292 3.90871 3.90895 3.92677 3.95013 Beta virt. eigenvalues -- 3.95991 3.96377 3.98960 3.99266 4.01119 Beta virt. eigenvalues -- 4.02473 4.03822 4.04072 4.05458 4.07098 Beta virt. eigenvalues -- 4.07672 4.09541 4.10715 4.12222 4.13738 Beta virt. eigenvalues -- 4.14193 4.15251 4.15563 4.17926 4.19110 Beta virt. eigenvalues -- 4.21227 4.22156 4.22937 4.24037 4.25941 Beta virt. eigenvalues -- 4.27515 4.29372 4.29527 4.30480 4.32233 Beta virt. eigenvalues -- 4.34798 4.35806 4.38171 4.38766 4.41204 Beta virt. eigenvalues -- 4.42241 4.44439 4.45177 4.47066 4.48658 Beta virt. eigenvalues -- 4.49414 4.52344 4.53873 4.55503 4.57309 Beta virt. eigenvalues -- 4.58071 4.58906 4.60153 4.60803 4.61933 Beta virt. eigenvalues -- 4.63644 4.64202 4.65486 4.67535 4.68298 Beta virt. eigenvalues -- 4.71434 4.71941 4.75006 4.76002 4.78401 Beta virt. eigenvalues -- 4.82870 4.83899 4.85132 4.85732 4.87471 Beta virt. eigenvalues -- 4.89070 4.92190 4.95855 4.97011 4.97502 Beta virt. eigenvalues -- 4.97892 4.98968 5.00891 5.01598 5.03252 Beta virt. eigenvalues -- 5.03673 5.05891 5.07642 5.08048 5.10520 Beta virt. eigenvalues -- 5.11378 5.13997 5.15813 5.16526 5.17847 Beta virt. eigenvalues -- 5.19330 5.21127 5.22801 5.23389 5.25742 Beta virt. eigenvalues -- 5.26623 5.28056 5.29834 5.31444 5.32291 Beta virt. eigenvalues -- 5.37056 5.38114 5.39820 5.42463 5.45062 Beta virt. eigenvalues -- 5.45396 5.48295 5.53617 5.55485 5.58097 Beta virt. eigenvalues -- 5.58316 5.59683 5.63727 5.66581 5.67168 Beta virt. eigenvalues -- 5.67950 5.72423 5.76727 5.80154 5.83061 Beta virt. eigenvalues -- 5.86927 5.90234 5.91194 5.95087 5.96726 Beta virt. eigenvalues -- 5.98680 6.00893 6.02309 6.07706 6.14841 Beta virt. eigenvalues -- 6.21704 6.22959 6.29542 6.31763 6.33460 Beta virt. eigenvalues -- 6.36573 6.38093 6.41800 6.44399 6.47505 Beta virt. eigenvalues -- 6.49085 6.52817 6.54617 6.55255 6.59117 Beta virt. eigenvalues -- 6.60696 6.63672 6.67048 6.68406 6.71598 Beta virt. eigenvalues -- 6.73167 6.75216 6.80011 6.82957 6.85823 Beta virt. eigenvalues -- 6.90802 6.92707 6.95197 6.97361 7.00838 Beta virt. eigenvalues -- 7.01809 7.02844 7.05199 7.07878 7.10185 Beta virt. eigenvalues -- 7.13108 7.13556 7.16584 7.19405 7.24989 Beta virt. eigenvalues -- 7.28102 7.33658 7.37710 7.40165 7.44327 Beta virt. eigenvalues -- 7.47394 7.55764 7.60997 7.62500 7.75702 Beta virt. eigenvalues -- 7.85662 7.90309 8.00089 8.05719 8.20276 Beta virt. eigenvalues -- 8.37173 8.45997 14.41045 15.16261 15.50893 Beta virt. eigenvalues -- 15.72543 17.16985 17.73950 18.07200 18.83696 Beta virt. eigenvalues -- 19.05522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.281261 0.374543 0.387859 0.450150 -0.377552 -0.121745 2 H 0.374543 0.404427 -0.007947 -0.008423 -0.024776 -0.002729 3 H 0.387859 -0.007947 0.364181 -0.011457 0.004705 0.000792 4 H 0.450150 -0.008423 -0.011457 0.417230 -0.039941 -0.033661 5 C -0.377552 -0.024776 0.004705 -0.039941 6.015156 0.345074 6 H -0.121745 -0.002729 0.000792 -0.033661 0.345074 0.525690 7 C 0.106593 -0.025954 0.007942 -0.028490 -0.413593 -0.038364 8 H -0.024052 0.002629 -0.011172 -0.000779 0.014289 -0.000860 9 C -0.060007 -0.007119 0.003071 -0.000062 0.184479 0.000937 10 H 0.001469 0.000491 -0.000621 -0.000003 -0.023683 0.014781 11 H 0.008593 0.000237 -0.000057 0.001296 -0.013387 -0.014001 12 C -0.010546 -0.000250 -0.000816 -0.000338 -0.009549 0.006019 13 H -0.000530 -0.000175 -0.000246 0.000161 0.011003 0.001098 14 H 0.000055 -0.000066 0.000132 -0.000083 -0.003244 -0.001142 15 H 0.000010 0.000093 -0.000111 -0.000020 -0.003579 0.000554 16 O 0.077315 0.011312 -0.003536 0.017290 -0.143266 -0.110433 17 O -0.018991 -0.002257 0.001078 -0.003425 -0.060148 0.032770 18 H -0.002136 -0.000481 -0.000219 0.000208 0.008157 0.000206 19 O 0.030544 0.003618 0.003486 0.010260 0.022590 -0.014121 20 O 0.000548 0.001879 -0.001743 -0.001209 -0.010320 0.002462 7 8 9 10 11 12 1 C 0.106593 -0.024052 -0.060007 0.001469 0.008593 -0.010546 2 H -0.025954 0.002629 -0.007119 0.000491 0.000237 -0.000250 3 H 0.007942 -0.011172 0.003071 -0.000621 -0.000057 -0.000816 4 H -0.028490 -0.000779 -0.000062 -0.000003 0.001296 -0.000338 5 C -0.413593 0.014289 0.184479 -0.023683 -0.013387 -0.009549 6 H -0.038364 -0.000860 0.000937 0.014781 -0.014001 0.006019 7 C 6.088761 0.225086 -0.179781 -0.044473 0.005554 -0.037633 8 H 0.225086 0.519331 -0.041952 0.011526 -0.056480 0.027579 9 C -0.179781 -0.041952 6.344499 0.157254 0.327345 -0.083851 10 H -0.044473 0.011526 0.157254 0.465225 -0.106141 0.021221 11 H 0.005554 -0.056480 0.327345 -0.106141 0.682796 -0.130135 12 C -0.037633 0.027579 -0.083851 0.021221 -0.130135 5.909427 13 H -0.063592 -0.001315 0.046878 0.004775 0.002423 0.280253 14 H 0.026242 0.001487 -0.074548 -0.014820 -0.022610 0.523752 15 H 0.000501 0.000591 -0.015916 0.003756 0.004947 0.369538 16 O 0.073141 0.006827 0.058095 0.002076 0.007771 0.000981 17 O 0.078725 -0.008083 -0.233560 0.059276 -0.022299 0.002137 18 H -0.012442 0.003241 0.012753 -0.002523 0.000954 0.008345 19 O -0.197342 -0.073360 0.050539 0.024838 -0.002860 0.008649 20 O -0.080390 -0.012936 0.012123 0.000310 0.002563 -0.017420 13 14 15 16 17 18 1 C -0.000530 0.000055 0.000010 0.077315 -0.018991 -0.002136 2 H -0.000175 -0.000066 0.000093 0.011312 -0.002257 -0.000481 3 H -0.000246 0.000132 -0.000111 -0.003536 0.001078 -0.000219 4 H 0.000161 -0.000083 -0.000020 0.017290 -0.003425 0.000208 5 C 0.011003 -0.003244 -0.003579 -0.143266 -0.060148 0.008157 6 H 0.001098 -0.001142 0.000554 -0.110433 0.032770 0.000206 7 C -0.063592 0.026242 0.000501 0.073141 0.078725 -0.012442 8 H -0.001315 0.001487 0.000591 0.006827 -0.008083 0.003241 9 C 0.046878 -0.074548 -0.015916 0.058095 -0.233560 0.012753 10 H 0.004775 -0.014820 0.003756 0.002076 0.059276 -0.002523 11 H 0.002423 -0.022610 0.004947 0.007771 -0.022299 0.000954 12 C 0.280253 0.523752 0.369538 0.000981 0.002137 0.008345 13 H 0.386050 -0.033224 -0.000013 -0.000635 -0.010393 -0.004453 14 H -0.033224 0.501033 -0.016245 0.001598 0.006136 0.002143 15 H -0.000013 -0.016245 0.358049 -0.000444 -0.000854 0.002986 16 O -0.000635 0.001598 -0.000444 8.763438 -0.269978 0.000554 17 O -0.010393 0.006136 -0.000854 -0.269978 8.977228 -0.000242 18 H -0.004453 0.002143 0.002986 0.000554 -0.000242 0.592537 19 O 0.040620 -0.007553 -0.002204 -0.013822 0.006238 0.024575 20 O -0.001139 0.002861 -0.006423 -0.005903 0.000146 0.174468 19 20 1 C 0.030544 0.000548 2 H 0.003618 0.001879 3 H 0.003486 -0.001743 4 H 0.010260 -0.001209 5 C 0.022590 -0.010320 6 H -0.014121 0.002462 7 C -0.197342 -0.080390 8 H -0.073360 -0.012936 9 C 0.050539 0.012123 10 H 0.024838 0.000310 11 H -0.002860 0.002563 12 C 0.008649 -0.017420 13 H 0.040620 -0.001139 14 H -0.007553 0.002861 15 H -0.002204 -0.006423 16 O -0.013822 -0.005903 17 O 0.006238 0.000146 18 H 0.024575 0.174468 19 O 8.799607 -0.220142 20 O -0.220142 8.512858 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.030252 0.000252 -0.008174 0.010867 -0.051295 -0.001273 2 H 0.000252 0.000528 0.000009 0.000131 -0.005323 0.000396 3 H -0.008174 0.000009 0.002343 -0.002542 0.013371 -0.000240 4 H 0.010867 0.000131 -0.002542 0.004037 -0.019184 -0.000077 5 C -0.051295 -0.005323 0.013371 -0.019184 0.159177 -0.007884 6 H -0.001273 0.000396 -0.000240 -0.000077 -0.007884 0.002527 7 C 0.022887 0.004651 -0.005268 0.005025 -0.056447 0.011016 8 H -0.003283 -0.000235 0.000554 -0.000031 0.001338 -0.000721 9 C -0.016637 -0.002087 0.001755 -0.002296 0.050703 -0.007321 10 H 0.001624 0.000021 -0.000328 0.000369 -0.006794 -0.002244 11 H -0.001812 -0.000237 0.000218 -0.000178 0.006817 -0.001470 12 C -0.001731 -0.000178 0.000222 -0.000121 0.003150 -0.000109 13 H -0.000532 -0.000131 0.000059 -0.000047 0.001900 -0.000084 14 H 0.000179 0.000048 0.000010 0.000000 -0.001157 -0.000181 15 H -0.000254 -0.000034 0.000006 -0.000019 0.000515 0.000125 16 O 0.004739 -0.000168 -0.000876 0.004209 -0.021272 -0.003700 17 O 0.009380 0.001307 -0.000501 0.000030 -0.018736 0.007488 18 H 0.000145 0.000030 -0.000034 0.000010 -0.000421 0.000008 19 O 0.003511 0.000228 -0.000878 0.000581 -0.007207 0.000226 20 O 0.000657 -0.000025 0.000111 -0.000015 -0.002084 -0.000193 7 8 9 10 11 12 1 C 0.022887 -0.003283 -0.016637 0.001624 -0.001812 -0.001731 2 H 0.004651 -0.000235 -0.002087 0.000021 -0.000237 -0.000178 3 H -0.005268 0.000554 0.001755 -0.000328 0.000218 0.000222 4 H 0.005025 -0.000031 -0.002296 0.000369 -0.000178 -0.000121 5 C -0.056447 0.001338 0.050703 -0.006794 0.006817 0.003150 6 H 0.011016 -0.000721 -0.007321 -0.002244 -0.001470 -0.000109 7 C 0.041526 0.019494 -0.114546 0.004284 -0.013824 -0.000683 8 H 0.019494 0.017861 -0.002686 -0.002153 0.003247 0.000169 9 C -0.114546 -0.002686 0.749621 0.002058 0.038095 -0.003121 10 H 0.004284 -0.002153 0.002058 -0.093293 0.001361 -0.001927 11 H -0.013824 0.003247 0.038095 0.001361 -0.028341 0.008828 12 C -0.000683 0.000169 -0.003121 -0.001927 0.008828 -0.008500 13 H -0.004540 -0.000046 0.005542 0.000854 0.000252 0.002521 14 H 0.004200 0.000321 -0.005753 0.001541 -0.001678 -0.006001 15 H 0.000297 -0.000080 -0.007560 -0.001146 0.001263 0.015998 16 O -0.017854 0.000027 0.043272 -0.001994 0.004296 0.000395 17 O 0.056561 0.001324 -0.152991 -0.026168 -0.015772 -0.003132 18 H 0.000330 -0.000120 -0.000640 0.000012 -0.000033 0.000228 19 O 0.004073 -0.000530 -0.002156 0.000263 -0.000374 0.000933 20 O 0.004167 -0.000563 0.000891 0.000293 -0.000141 -0.001417 13 14 15 16 17 18 1 C -0.000532 0.000179 -0.000254 0.004739 0.009380 0.000145 2 H -0.000131 0.000048 -0.000034 -0.000168 0.001307 0.000030 3 H 0.000059 0.000010 0.000006 -0.000876 -0.000501 -0.000034 4 H -0.000047 0.000000 -0.000019 0.004209 0.000030 0.000010 5 C 0.001900 -0.001157 0.000515 -0.021272 -0.018736 -0.000421 6 H -0.000084 -0.000181 0.000125 -0.003700 0.007488 0.000008 7 C -0.004540 0.004200 0.000297 -0.017854 0.056561 0.000330 8 H -0.000046 0.000321 -0.000080 0.000027 0.001324 -0.000120 9 C 0.005542 -0.005753 -0.007560 0.043272 -0.152991 -0.000640 10 H 0.000854 0.001541 -0.001146 -0.001994 -0.026168 0.000012 11 H 0.000252 -0.001678 0.001263 0.004296 -0.015772 -0.000033 12 C 0.002521 -0.006001 0.015998 0.000395 -0.003132 0.000228 13 H 0.003967 -0.002425 0.001653 0.001547 -0.004006 -0.000174 14 H -0.002425 0.018145 -0.004653 -0.001788 0.005468 0.000100 15 H 0.001653 -0.004653 0.019126 0.000135 -0.000096 -0.000069 16 O 0.001547 -0.001788 0.000135 0.108689 -0.047474 -0.000111 17 O -0.004006 0.005468 -0.000096 -0.047474 0.582540 0.000169 18 H -0.000174 0.000100 -0.000069 -0.000111 0.000169 -0.000909 19 O 0.000811 -0.000536 0.000843 0.000814 0.000875 0.000043 20 O -0.000403 0.000325 -0.000916 -0.000139 0.000313 0.000841 19 20 1 C 0.003511 0.000657 2 H 0.000228 -0.000025 3 H -0.000878 0.000111 4 H 0.000581 -0.000015 5 C -0.007207 -0.002084 6 H 0.000226 -0.000193 7 C 0.004073 0.004167 8 H -0.000530 -0.000563 9 C -0.002156 0.000891 10 H 0.000263 0.000293 11 H -0.000374 -0.000141 12 C 0.000933 -0.001417 13 H 0.000811 -0.000403 14 H -0.000536 0.000325 15 H 0.000843 -0.000916 16 O 0.000814 -0.000139 17 O 0.000875 0.000313 18 H 0.000043 0.000841 19 O 0.001239 -0.001189 20 O -0.001189 0.000417 Mulliken charges and spin densities: 1 2 1 C -1.103380 -0.000500 2 H 0.280949 -0.000818 3 H 0.264682 -0.000183 4 H 0.231298 0.000748 5 C 0.517585 0.039166 6 H 0.406671 -0.003711 7 C 0.509510 -0.034652 8 H 0.418404 0.033888 9 C -0.501177 0.574142 10 H 0.425267 -0.123367 11 H 0.323489 0.000517 12 C -0.867363 0.005523 13 H 0.342455 0.006718 14 H 0.108096 0.006164 15 H 0.304784 0.025133 16 O -0.472382 0.072748 17 O -0.533505 0.396580 18 H 0.191370 -0.000597 19 O -0.494159 0.001568 20 O -0.352593 0.000931 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.326452 -0.000753 5 C 0.924255 0.035456 7 C 0.927914 -0.000764 9 C -0.177688 0.574659 12 C -0.112028 0.043539 16 O -0.472382 0.072748 17 O -0.108238 0.273213 19 O -0.494159 0.001568 20 O -0.161222 0.000334 Electronic spatial extent (au): = 1277.7700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2023 Y= -0.5033 Z= 1.8900 Tot= 2.9455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5078 YY= -59.9745 ZZ= -53.7815 XY= 6.8243 XZ= -4.3019 YZ= 1.6058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2468 YY= -5.2199 ZZ= 0.9731 XY= 6.8243 XZ= -4.3019 YZ= 1.6058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8814 YYY= 0.0993 ZZZ= -3.0431 XYY= 3.7381 XXY= -8.8600 XXZ= -6.1048 XZZ= 3.6320 YZZ= -2.7042 YYZ= 1.2036 XYZ= 1.5766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.5769 YYYY= -630.6961 ZZZZ= -146.8800 XXXY= -29.8565 XXXZ= -24.2242 YYYX= 8.5840 YYYZ= 3.2813 ZZZX= -2.6529 ZZZY= 3.1767 XXYY= -249.8443 XXZZ= -162.8026 YYZZ= -124.4400 XXYZ= 12.2224 YYXZ= -3.4101 ZZXY= -9.0969 N-N= 5.167484634865D+02 E-N=-2.200504984032D+03 KE= 4.949796751689D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00053 -0.60105 -0.21447 -0.20049 2 H(1) 0.00003 0.14760 0.05267 0.04923 3 H(1) -0.00019 -0.82723 -0.29517 -0.27593 4 H(1) 0.00019 0.86694 0.30934 0.28918 5 C(13) 0.00055 0.61796 0.22050 0.20613 6 H(1) 0.00002 0.06930 0.02473 0.02311 7 C(13) -0.00280 -3.14876 -1.12356 -1.05031 8 H(1) 0.01632 72.93808 26.02612 24.32953 9 C(13) 0.07289 81.94572 29.24027 27.33415 10 H(1) -0.02294 -102.56098 -36.59631 -34.21066 11 H(1) -0.00396 -17.69679 -6.31466 -5.90301 12 C(13) -0.00702 -7.89044 -2.81551 -2.63197 13 H(1) 0.00299 13.36196 4.76788 4.45707 14 H(1) 0.00309 13.80444 4.92577 4.60466 15 H(1) 0.01757 78.55520 28.03045 26.20319 16 O(17) 0.02003 -12.14358 -4.33313 -4.05066 17 O(17) 0.03601 -21.83201 -7.79020 -7.28237 18 H(1) 0.00003 0.12790 0.04564 0.04266 19 O(17) -0.00050 0.30048 0.10722 0.10023 20 O(17) 0.00261 -1.58063 -0.56401 -0.52724 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001206 0.004814 -0.003608 2 Atom -0.001447 0.003495 -0.002048 3 Atom -0.000568 0.002585 -0.002018 4 Atom 0.000650 0.001654 -0.002304 5 Atom 0.036559 -0.013567 -0.022992 6 Atom 0.000709 -0.002192 0.001482 7 Atom -0.001492 0.016102 -0.014610 8 Atom -0.006600 0.005512 0.001088 9 Atom 0.119893 -0.003320 -0.116574 10 Atom 0.136582 -0.066773 -0.069809 11 Atom -0.022505 -0.014845 0.037351 12 Atom 0.025604 -0.013667 -0.011937 13 Atom 0.001567 -0.006591 0.005024 14 Atom 0.005935 -0.000336 -0.005599 15 Atom 0.008822 -0.004934 -0.003888 16 Atom 0.457125 -0.240934 -0.216190 17 Atom 1.541264 -0.739125 -0.802140 18 Atom -0.000045 0.001537 -0.001492 19 Atom 0.001995 0.001440 -0.003434 20 Atom -0.002218 0.005806 -0.003588 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003715 0.000214 -0.001112 2 Atom 0.001783 0.000979 0.001665 3 Atom 0.002114 -0.000042 -0.001071 4 Atom 0.003098 -0.000097 -0.000625 5 Atom -0.009389 0.022028 -0.009216 6 Atom 0.003285 -0.004853 -0.005361 7 Atom -0.021384 0.014782 -0.012072 8 Atom 0.001368 -0.000859 -0.006249 9 Atom -0.395996 0.324078 -0.274545 10 Atom -0.095335 0.108896 -0.042460 11 Atom -0.018341 0.007509 0.022742 12 Atom -0.006562 -0.003956 -0.001674 13 Atom -0.002003 -0.009051 0.001414 14 Atom 0.008815 -0.003222 -0.003309 15 Atom -0.002870 -0.000833 -0.002026 16 Atom -0.063877 -0.000086 -0.032114 17 Atom -0.680989 0.543530 -0.140227 18 Atom -0.002736 -0.001600 0.002330 19 Atom 0.002301 0.001441 0.008359 20 Atom -0.004300 -0.002164 0.002497 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -0.549 -0.196 -0.183 -0.4334 0.2874 0.8541 1 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 0.7957 -0.3229 0.5124 Bcc 0.0067 0.895 0.319 0.298 0.4231 0.9017 -0.0887 Baa -0.0028 -1.491 -0.532 -0.497 -0.5140 -0.0804 0.8540 2 H(1) Bbb -0.0018 -0.967 -0.345 -0.323 0.7990 -0.4072 0.4425 Bcc 0.0046 2.458 0.877 0.820 0.3121 0.9098 0.2735 Baa -0.0024 -1.292 -0.461 -0.431 -0.3690 0.3407 0.8648 3 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.8240 -0.3106 0.4739 Bcc 0.0038 2.033 0.725 0.678 0.4301 0.8874 -0.1661 Baa -0.0025 -1.357 -0.484 -0.453 -0.3446 0.3820 0.8575 4 H(1) Bbb -0.0018 -0.955 -0.341 -0.319 0.6842 -0.5232 0.5080 Bcc 0.0043 2.313 0.825 0.771 0.6427 0.7618 -0.0811 Baa -0.0323 -4.329 -1.545 -1.444 -0.2477 0.3255 0.9125 5 C(13) Bbb -0.0139 -1.867 -0.666 -0.623 0.2827 0.9252 -0.2533 Bcc 0.0462 6.196 2.211 2.067 0.9267 -0.1952 0.3212 Baa -0.0060 -3.216 -1.148 -1.073 0.0400 0.8008 0.5975 6 H(1) Bbb -0.0033 -1.749 -0.624 -0.583 0.8253 -0.3636 0.4320 Bcc 0.0093 4.965 1.772 1.656 -0.5632 -0.4759 0.6755 Baa -0.0243 -3.265 -1.165 -1.089 -0.5873 -0.0699 0.8063 7 C(13) Bbb -0.0126 -1.695 -0.605 -0.566 0.5908 0.6439 0.4861 Bcc 0.0370 4.960 1.770 1.655 -0.5532 0.7619 -0.3369 Baa -0.0068 -3.606 -1.287 -1.203 0.9950 -0.0933 0.0346 8 H(1) Bbb -0.0033 -1.775 -0.633 -0.592 0.0255 0.5745 0.8181 Bcc 0.0101 5.381 1.920 1.795 0.0962 0.8132 -0.5740 Baa -0.3442 -46.188 -16.481 -15.407 0.7254 0.3808 -0.5735 9 C(13) Bbb -0.3401 -45.638 -16.285 -15.223 0.1507 0.7250 0.6720 Bcc 0.6843 91.826 32.766 30.630 0.6717 -0.5739 0.4685 Baa -0.1168 -62.303 -22.231 -20.782 -0.3619 0.0973 0.9271 10 H(1) Bbb -0.1045 -55.732 -19.887 -18.590 0.3521 0.9351 0.0393 Bcc 0.2212 118.035 42.118 39.372 0.8632 -0.3407 0.3727 Baa -0.0428 -22.810 -8.139 -7.609 0.6994 0.6676 -0.2551 11 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 0.7146 -0.6581 0.2372 Bcc 0.0459 24.477 8.734 8.165 0.0095 0.3482 0.9374 Baa -0.0161 -2.160 -0.771 -0.720 0.1807 0.8407 0.5105 12 C(13) Bbb -0.0109 -1.465 -0.523 -0.489 -0.0006 -0.5189 0.8548 Bcc 0.0270 3.625 1.293 1.209 0.9835 -0.1548 -0.0932 Baa -0.0072 -3.840 -1.370 -1.281 0.4118 0.8886 0.2022 13 H(1) Bbb -0.0056 -2.989 -1.066 -0.997 0.6528 -0.4424 0.6149 Bcc 0.0128 6.829 2.437 2.278 -0.6358 0.1212 0.7622 Baa -0.0075 -3.975 -1.418 -1.326 -0.2553 0.6494 0.7163 14 H(1) Bbb -0.0058 -3.095 -1.104 -1.032 0.5597 -0.5049 0.6572 Bcc 0.0133 7.070 2.523 2.358 0.7884 0.5687 -0.2346 Baa -0.0070 -3.734 -1.333 -1.246 0.1756 0.8028 0.5698 15 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.0833 -0.5645 0.8212 Bcc 0.0094 5.021 1.792 1.675 0.9809 -0.1917 -0.0322 Baa -0.2669 19.314 6.892 6.442 0.0744 0.8425 0.5335 16 O(17) Bbb -0.1960 14.184 5.061 4.731 -0.0518 -0.5310 0.8458 Bcc 0.4629 -33.498 -11.953 -11.174 0.9959 -0.0906 0.0042 Baa -0.9337 67.559 24.107 22.535 0.3320 0.7483 -0.5743 17 O(17) Bbb -0.9143 66.162 23.608 22.069 -0.0060 0.6105 0.7920 Bcc 1.8480 -133.721 -47.715 -44.604 0.9433 -0.2595 0.2072 Baa -0.0028 -1.477 -0.527 -0.493 0.1097 -0.4183 0.9017 18 H(1) Bbb -0.0021 -1.112 -0.397 -0.371 0.8324 0.5345 0.1467 Bcc 0.0049 2.589 0.924 0.863 -0.5433 0.7344 0.4068 Baa -0.0097 0.703 0.251 0.234 0.0202 -0.6024 0.7979 19 O(17) Bbb 0.0009 -0.067 -0.024 -0.022 0.9288 -0.2842 -0.2380 Bcc 0.0088 -0.636 -0.227 -0.212 0.3701 0.7459 0.5538 Baa -0.0052 0.378 0.135 0.126 0.6651 0.0915 0.7411 20 O(17) Bbb -0.0033 0.237 0.085 0.079 0.6282 0.4680 -0.6215 Bcc 0.0085 -0.615 -0.220 -0.205 -0.4038 0.8790 0.2538 --------------------------------------------------------------------------------- 1\1\GINC-NODE214\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-2.0028313243,-1.5472110241,0.1245241819\H,-1.7074760329 ,-1.937151613,-0.8461776019\H,-1.7270555597,-2.2779180169,0.8839135787 \H,-3.0822669866,-1.4119364476,0.1438937115\C,-1.3148639769,-0.2306387 735,0.4071253334\H,-1.6902100646,0.2166311279,1.3323815313\C,0.2235144 555,-0.3400696733,0.5517612061\H,0.4138584038,-0.9057800546,1.47017957 36\C,0.8535208289,1.0338865699,0.6369072862\H,-0.1426019355,1.75379923 34,0.0934007214\H,0.8418882305,1.4301065709,1.650814967\C,2.1054401537 ,1.3372749351,-0.1349179027\H,2.0083034569,1.0318998393,-1.176486661\H ,2.3187457642,2.4047260464,-0.1149973553\H,2.9685934755,0.8234276585,0 .2997018627\O,-1.6047579224,0.6496527974,-0.6627491591\O,-1.2572003406 ,1.9340729172,-0.2694030966\H,2.5341155698,-1.2854053869,-0.7583328787 \O,0.6824086789,-1.1122111549,-0.5434894044\O,1.914430126,-1.718542551 2,-0.1626148942\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8162306\S2 =0.758331\S2-1=0.\S2A=0.750039\RMSD=7.534e-09\RMSF=8.380e-07\Dipole=0. 8740904,-0.1885477,0.7370899\Quadrupole=2.9893453,-3.7617854,0.7724401 ,5.1677674,-3.2228096,1.11345\PG=C01 [X(C5H11O4)]\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 5 days 14 hours 3 minutes 7.6 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 03:43:05 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.0028313243,-1.5472110241,0.1245241819 H,0,-1.7074760329,-1.937151613,-0.8461776019 H,0,-1.7270555597,-2.2779180169,0.8839135787 H,0,-3.0822669866,-1.4119364476,0.1438937115 C,0,-1.3148639769,-0.2306387735,0.4071253334 H,0,-1.6902100646,0.2166311279,1.3323815313 C,0,0.2235144555,-0.3400696733,0.5517612061 H,0,0.4138584038,-0.9057800546,1.4701795736 C,0,0.8535208289,1.0338865699,0.6369072862 H,0,-0.1426019355,1.7537992334,0.0934007214 H,0,0.8418882305,1.4301065709,1.650814967 C,0,2.1054401537,1.3372749351,-0.1349179027 H,0,2.0083034569,1.0318998393,-1.176486661 H,0,2.3187457642,2.4047260464,-0.1149973553 H,0,2.9685934755,0.8234276585,0.2997018627 O,0,-1.6047579224,0.6496527974,-0.6627491591 O,0,-1.2572003406,1.9340729172,-0.2694030966 H,0,2.5341155698,-1.2854053869,-0.7583328787 O,0,0.6824086789,-1.1122111549,-0.5434894044 O,0,1.914430126,-1.7185425512,-0.1626148942 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5121 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.549 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4155 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5139 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4165 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5017 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1859 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3875 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9625 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2469 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2727 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8311 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7924 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7898 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.864 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9715 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.0654 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.8809 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.8953 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3429 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.5361 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.6999 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.758 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.7416 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.4417 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.0895 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.7907 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.2252 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 120.0913 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 114.4606 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.12 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.6104 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.0087 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.041 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 108.5582 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.369 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.0663 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.453 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.781 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.5209 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.9157 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.2841 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.3743 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.55 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.2503 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 174.9086 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.055 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 173.8552 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -65.4864 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -67.7543 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 172.0033 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 47.6352 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 55.291 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -64.9514 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 170.6804 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 171.9536 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 51.7112 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -72.6569 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 165.9468 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 45.7372 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.9909 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) 84.4697 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -136.6139 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) -33.5148 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 105.4016 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -155.2814 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -16.3651 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -154.8895 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -40.4369 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 82.6246 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 49.3455 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 169.3436 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -71.5733 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -172.592 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -52.594 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 66.4891 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 52.0844 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -114.0893 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002831 -1.547211 0.124524 2 1 0 -1.707476 -1.937152 -0.846178 3 1 0 -1.727056 -2.277918 0.883914 4 1 0 -3.082267 -1.411936 0.143894 5 6 0 -1.314864 -0.230639 0.407125 6 1 0 -1.690210 0.216631 1.332382 7 6 0 0.223514 -0.340070 0.551761 8 1 0 0.413858 -0.905780 1.470180 9 6 0 0.853521 1.033887 0.636907 10 1 0 -0.142602 1.753799 0.093401 11 1 0 0.841888 1.430107 1.650815 12 6 0 2.105440 1.337275 -0.134918 13 1 0 2.008303 1.031900 -1.176487 14 1 0 2.318746 2.404726 -0.114997 15 1 0 2.968593 0.823428 0.299702 16 8 0 -1.604758 0.649653 -0.662749 17 8 0 -1.257200 1.934073 -0.269403 18 1 0 2.534116 -1.285405 -0.758333 19 8 0 0.682409 -1.112211 -0.543489 20 8 0 1.914430 -1.718543 -0.162615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086991 0.000000 3 H 1.089338 1.763440 0.000000 4 H 1.088051 1.773737 1.770353 0.000000 5 C 1.512126 2.153392 2.142097 2.142071 0.000000 6 H 2.160507 3.063527 2.534809 2.450012 1.094091 7 C 2.568334 2.869430 2.769532 3.499063 1.549033 8 H 2.839474 3.305949 2.609594 3.773344 2.138780 9 C 3.883729 4.193485 4.205762 4.659993 2.520658 10 H 3.789207 4.117615 4.403425 4.320424 2.326073 11 H 4.391630 4.906389 4.575703 5.074152 2.992728 12 C 5.026476 5.076031 5.366159 5.877772 3.801400 13 H 4.943040 4.767745 5.399356 5.799107 3.891693 14 H 5.860990 5.966321 6.268452 6.618525 4.518947 15 H 5.510506 5.549726 5.657629 6.452445 4.412551 16 O 2.367377 2.595333 3.313275 2.661551 1.415480 17 O 3.581966 3.939771 4.392240 3.833727 2.268698 18 H 4.629456 4.292271 4.673289 5.689796 4.157580 19 O 2.801068 2.546310 3.033458 3.838634 2.381163 20 O 3.931506 3.692323 3.829953 5.015470 3.600945 6 7 8 9 10 6 H 0.000000 7 C 2.140473 0.000000 8 H 2.388702 1.095332 0.000000 9 C 2.760826 1.513907 2.156375 0.000000 10 H 2.508595 2.174494 3.046068 1.343851 0.000000 11 H 2.825853 2.173437 2.381639 1.088639 1.870705 12 C 4.220873 2.612787 3.235596 1.501686 2.297676 13 H 4.542916 2.838065 3.647150 2.149866 2.600028 14 H 4.791074 3.516883 4.135315 2.142766 2.554480 15 H 4.810310 2.992109 3.299522 2.152100 3.253873 16 O 2.043369 2.407730 3.323186 2.807112 1.982121 17 O 2.388057 2.835234 3.726037 2.467160 1.185940 18 H 4.946931 2.819376 3.099334 3.185939 4.138482 19 O 3.303639 1.416460 2.041959 2.455270 3.049637 20 O 4.355840 2.295586 2.361846 3.056244 4.044018 11 12 13 14 15 11 H 0.000000 12 C 2.189526 0.000000 13 H 3.084271 1.089750 0.000000 14 H 2.499817 1.088737 1.762891 0.000000 15 H 2.591610 1.094517 1.773344 1.759199 0.000000 16 O 3.456554 3.810118 3.669367 4.332920 4.676757 17 O 2.889185 3.417836 3.507169 3.610089 4.406217 18 H 4.005201 2.729627 2.412723 3.751977 2.399038 19 O 3.362110 2.862155 2.599210 3.902570 3.111962 20 O 3.788518 3.061907 2.932862 4.143318 2.790450 16 17 18 19 20 16 O 0.000000 17 O 1.387535 0.000000 18 H 4.569886 4.997816 0.000000 19 O 2.889553 3.621747 1.872157 0.000000 20 O 4.271202 4.838620 0.962548 1.424984 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 6 0 -2.019208 -1.514750 0.120258 2 1 0 -1.721532 -1.909350 -0.847848 3 1 0 -1.757617 -2.247762 0.882440 4 1 0 -3.097070 -1.366631 0.131689 5 6 0 -1.317682 -0.206106 0.406330 6 1 0 -1.694332 0.246715 1.328351 7 6 0 0.218205 -0.333639 0.562181 8 1 0 0.395191 -0.900458 1.482585 9 6 0 0.863880 1.032834 0.650321 10 1 0 -0.119671 1.763876 0.098833 11 1 0 0.849663 1.430393 1.663671 12 6 0 2.124843 1.320384 -0.112796 13 1 0 2.031582 1.014922 -1.154694 14 1 0 2.350682 2.385248 -0.092541 15 1 0 2.978673 0.796841 0.328616 16 8 0 -1.589375 0.676271 -0.666599 17 8 0 -1.229405 1.956945 -0.272204 18 1 0 2.526770 -1.307960 -0.730148 19 8 0 0.675755 -1.112508 -0.528860 20 8 0 1.897704 -1.732978 -0.138427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9747019 1.4609182 0.9481929 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 516.7605451275 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 = 516.7484634865 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts56.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 = 0.7583 S= 0.5042 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) = -497.816230591 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.78291923D+02 **** Warning!!: The largest beta MO coefficient is 0.83720243D+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= 8.61D+01 3.26D+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= 9.46D+00 3.66D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.84D-01 1.44D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-02 1.52D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-04 1.28D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.40D-06 1.04D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.79D-08 1.06D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.16D-10 1.08D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.43D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.14D-14 1.15D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 89.23 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 -- -19.32426 -19.32176 -19.32170 -19.30826 -10.36020 Alpha occ. eigenvalues -- -10.35738 -10.31807 -10.29721 -10.28444 -1.25365 Alpha occ. eigenvalues -- -1.24617 -1.03849 -0.99370 -0.90861 -0.85479 Alpha occ. eigenvalues -- -0.80266 -0.71242 -0.70072 -0.66209 -0.61667 Alpha occ. eigenvalues -- -0.59441 -0.58425 -0.55847 -0.53955 -0.52981 Alpha occ. eigenvalues -- -0.51721 -0.50087 -0.48930 -0.48039 -0.47253 Alpha occ. eigenvalues -- -0.45349 -0.44246 -0.42888 -0.40330 -0.36933 Alpha occ. eigenvalues -- -0.34928 -0.30370 Alpha virt. eigenvalues -- 0.02669 0.03168 0.03729 0.04235 0.05200 Alpha virt. eigenvalues -- 0.05440 0.05530 0.06434 0.06729 0.07621 Alpha virt. eigenvalues -- 0.07945 0.09201 0.10475 0.10841 0.10982 Alpha virt. eigenvalues -- 0.11311 0.11666 0.11845 0.12644 0.13409 Alpha virt. eigenvalues -- 0.13620 0.13769 0.14362 0.14543 0.15077 Alpha virt. eigenvalues -- 0.15387 0.15847 0.16005 0.17113 0.17855 Alpha virt. eigenvalues -- 0.18725 0.19287 0.20012 0.20075 0.21066 Alpha virt. eigenvalues -- 0.21559 0.22098 0.22239 0.22418 0.22981 Alpha virt. eigenvalues -- 0.23777 0.23980 0.24222 0.24858 0.25389 Alpha virt. eigenvalues -- 0.26018 0.26179 0.27009 0.27165 0.27633 Alpha virt. eigenvalues -- 0.28443 0.28601 0.29431 0.29745 0.30441 Alpha virt. eigenvalues -- 0.31134 0.31967 0.32632 0.32719 0.33542 Alpha virt. eigenvalues -- 0.33870 0.34794 0.34948 0.35562 0.35984 Alpha virt. eigenvalues -- 0.36385 0.37248 0.37609 0.37917 0.38188 Alpha virt. eigenvalues -- 0.39311 0.39890 0.40155 0.40233 0.40670 Alpha virt. eigenvalues -- 0.41135 0.41636 0.41973 0.42382 0.43147 Alpha virt. eigenvalues -- 0.43479 0.43576 0.44275 0.44701 0.44923 Alpha virt. eigenvalues -- 0.45404 0.46571 0.46809 0.46893 0.47271 Alpha virt. eigenvalues -- 0.47916 0.48454 0.49135 0.49521 0.50500 Alpha virt. eigenvalues -- 0.51209 0.51580 0.52489 0.52577 0.53027 Alpha virt. eigenvalues -- 0.53752 0.53990 0.54271 0.55127 0.55595 Alpha virt. eigenvalues -- 0.55869 0.56617 0.57092 0.57446 0.58203 Alpha virt. eigenvalues -- 0.58905 0.59167 0.59615 0.60002 0.61034 Alpha virt. eigenvalues -- 0.62027 0.62489 0.63029 0.63702 0.64582 Alpha virt. eigenvalues -- 0.64759 0.65476 0.67480 0.68130 0.68713 Alpha virt. eigenvalues -- 0.69809 0.70484 0.71822 0.72615 0.73173 Alpha virt. eigenvalues -- 0.73628 0.75366 0.76017 0.76950 0.77108 Alpha virt. eigenvalues -- 0.77711 0.78860 0.79382 0.80118 0.80571 Alpha virt. eigenvalues -- 0.80808 0.81346 0.82628 0.83061 0.83832 Alpha virt. eigenvalues -- 0.84267 0.85037 0.85725 0.87208 0.87612 Alpha virt. eigenvalues -- 0.87691 0.88090 0.88808 0.89525 0.90446 Alpha virt. eigenvalues -- 0.90711 0.91919 0.92151 0.92696 0.93121 Alpha virt. eigenvalues -- 0.94137 0.94456 0.95086 0.95953 0.96281 Alpha virt. eigenvalues -- 0.96600 0.97680 0.98253 0.98481 0.99385 Alpha virt. eigenvalues -- 1.00241 1.00469 1.00646 1.01334 1.02452 Alpha virt. eigenvalues -- 1.03263 1.03790 1.04478 1.05147 1.05569 Alpha virt. eigenvalues -- 1.06301 1.06413 1.07465 1.08343 1.08868 Alpha virt. eigenvalues -- 1.09042 1.10182 1.11352 1.11957 1.12920 Alpha virt. eigenvalues -- 1.13508 1.14009 1.14117 1.14391 1.15372 Alpha virt. eigenvalues -- 1.15952 1.17316 1.18377 1.18935 1.19290 Alpha virt. eigenvalues -- 1.20123 1.20741 1.20910 1.21197 1.22244 Alpha virt. eigenvalues -- 1.23900 1.24434 1.25928 1.26074 1.26597 Alpha virt. eigenvalues -- 1.26868 1.28833 1.29234 1.29843 1.31044 Alpha virt. eigenvalues -- 1.31498 1.33166 1.34007 1.34618 1.35224 Alpha virt. eigenvalues -- 1.35568 1.37488 1.38169 1.38937 1.39879 Alpha virt. eigenvalues -- 1.40060 1.41119 1.41643 1.41935 1.44089 Alpha virt. eigenvalues -- 1.45029 1.45256 1.45763 1.46248 1.46995 Alpha virt. eigenvalues -- 1.47383 1.48494 1.49521 1.50060 1.50413 Alpha virt. eigenvalues -- 1.51762 1.52595 1.53192 1.54012 1.54459 Alpha virt. eigenvalues -- 1.55412 1.55966 1.56330 1.57164 1.57570 Alpha virt. eigenvalues -- 1.58670 1.59089 1.60388 1.61694 1.62158 Alpha virt. eigenvalues -- 1.62451 1.64065 1.64613 1.64949 1.66024 Alpha virt. eigenvalues -- 1.66252 1.66605 1.67747 1.68764 1.69249 Alpha virt. eigenvalues -- 1.69956 1.70293 1.71269 1.72084 1.73138 Alpha virt. eigenvalues -- 1.73586 1.74288 1.75081 1.75311 1.76150 Alpha virt. eigenvalues -- 1.77446 1.78134 1.78728 1.79568 1.81202 Alpha virt. eigenvalues -- 1.81767 1.82753 1.83264 1.85098 1.85631 Alpha virt. eigenvalues -- 1.86187 1.87697 1.88099 1.89794 1.90792 Alpha virt. eigenvalues -- 1.91489 1.91973 1.92222 1.93267 1.93981 Alpha virt. eigenvalues -- 1.95681 1.97732 1.98771 1.99733 2.00737 Alpha virt. eigenvalues -- 2.01769 2.04313 2.04498 2.06117 2.07322 Alpha virt. eigenvalues -- 2.07976 2.09647 2.11222 2.12047 2.12520 Alpha virt. eigenvalues -- 2.12958 2.13549 2.15007 2.16370 2.16632 Alpha virt. eigenvalues -- 2.17899 2.18740 2.19777 2.20267 2.21975 Alpha virt. eigenvalues -- 2.22952 2.24774 2.24826 2.26511 2.27980 Alpha virt. eigenvalues -- 2.29376 2.29745 2.31643 2.33702 2.34484 Alpha virt. eigenvalues -- 2.36090 2.36418 2.37841 2.39699 2.42244 Alpha virt. eigenvalues -- 2.43309 2.44949 2.45569 2.45722 2.47851 Alpha virt. eigenvalues -- 2.49990 2.51034 2.53147 2.53655 2.54901 Alpha virt. eigenvalues -- 2.55575 2.58184 2.59319 2.60209 2.61874 Alpha virt. eigenvalues -- 2.64770 2.65374 2.66219 2.66874 2.68837 Alpha virt. eigenvalues -- 2.70292 2.72338 2.75657 2.77294 2.77539 Alpha virt. eigenvalues -- 2.79346 2.80287 2.82834 2.85465 2.85906 Alpha virt. eigenvalues -- 2.88222 2.89052 2.89469 2.92305 2.93502 Alpha virt. eigenvalues -- 2.95102 2.96278 2.98355 3.00189 3.03669 Alpha virt. eigenvalues -- 3.04977 3.06865 3.10005 3.11604 3.14108 Alpha virt. eigenvalues -- 3.17335 3.19165 3.19854 3.22447 3.23004 Alpha virt. eigenvalues -- 3.25291 3.25915 3.27290 3.28173 3.29746 Alpha virt. eigenvalues -- 3.30441 3.33725 3.34880 3.35809 3.36792 Alpha virt. eigenvalues -- 3.38471 3.38613 3.40864 3.43009 3.44290 Alpha virt. eigenvalues -- 3.45850 3.46685 3.47060 3.48135 3.49481 Alpha virt. eigenvalues -- 3.50319 3.51624 3.53705 3.54276 3.54849 Alpha virt. eigenvalues -- 3.57367 3.58817 3.59661 3.61135 3.63141 Alpha virt. eigenvalues -- 3.64000 3.64964 3.65952 3.67318 3.67809 Alpha virt. eigenvalues -- 3.70107 3.71452 3.71922 3.74079 3.74663 Alpha virt. eigenvalues -- 3.76913 3.78076 3.78409 3.79340 3.81055 Alpha virt. eigenvalues -- 3.82087 3.84421 3.85486 3.87424 3.88013 Alpha virt. eigenvalues -- 3.90472 3.90621 3.92489 3.94420 3.95793 Alpha virt. eigenvalues -- 3.96080 3.98534 3.99027 4.00628 4.02152 Alpha virt. eigenvalues -- 4.03524 4.03790 4.05157 4.06960 4.07428 Alpha virt. eigenvalues -- 4.09312 4.10401 4.11838 4.13462 4.13875 Alpha virt. eigenvalues -- 4.14488 4.15200 4.17635 4.18747 4.20958 Alpha virt. eigenvalues -- 4.21938 4.22564 4.23600 4.25719 4.27316 Alpha virt. eigenvalues -- 4.29232 4.29274 4.30081 4.32013 4.34535 Alpha virt. eigenvalues -- 4.35475 4.37976 4.38530 4.40921 4.42084 Alpha virt. eigenvalues -- 4.44099 4.44976 4.46811 4.48490 4.49239 Alpha virt. eigenvalues -- 4.51984 4.53663 4.55056 4.57125 4.57795 Alpha virt. eigenvalues -- 4.58740 4.59962 4.60589 4.61815 4.63284 Alpha virt. eigenvalues -- 4.63955 4.65273 4.67290 4.68052 4.71202 Alpha virt. eigenvalues -- 4.71796 4.74732 4.75748 4.78093 4.82635 Alpha virt. eigenvalues -- 4.83757 4.84762 4.85481 4.87214 4.88873 Alpha virt. eigenvalues -- 4.91884 4.95556 4.96555 4.97271 4.97691 Alpha virt. eigenvalues -- 4.98769 5.00672 5.01370 5.03023 5.03427 Alpha virt. eigenvalues -- 5.05520 5.07336 5.07746 5.10227 5.11160 Alpha virt. eigenvalues -- 5.13823 5.15473 5.16383 5.17708 5.19030 Alpha virt. eigenvalues -- 5.20859 5.22678 5.23157 5.25468 5.26435 Alpha virt. eigenvalues -- 5.27775 5.29547 5.31157 5.32169 5.36846 Alpha virt. eigenvalues -- 5.37766 5.39642 5.42188 5.44840 5.45168 Alpha virt. eigenvalues -- 5.47927 5.53523 5.55138 5.57920 5.58162 Alpha virt. eigenvalues -- 5.59288 5.63291 5.66359 5.66717 5.67695 Alpha virt. eigenvalues -- 5.71869 5.76451 5.79490 5.82143 5.86670 Alpha virt. eigenvalues -- 5.89903 5.91011 5.94915 5.96568 5.98340 Alpha virt. eigenvalues -- 6.00566 6.02163 6.07548 6.14527 6.21633 Alpha virt. eigenvalues -- 6.22485 6.29443 6.31104 6.33101 6.35812 Alpha virt. eigenvalues -- 6.37891 6.41218 6.44040 6.46908 6.48731 Alpha virt. eigenvalues -- 6.52716 6.54512 6.54685 6.58981 6.60458 Alpha virt. eigenvalues -- 6.62681 6.66560 6.68195 6.69891 6.72976 Alpha virt. eigenvalues -- 6.74721 6.79967 6.82471 6.85657 6.90222 Alpha virt. eigenvalues -- 6.91276 6.95057 6.97280 7.00696 7.01628 Alpha virt. eigenvalues -- 7.02344 7.04386 7.06444 7.09977 7.11840 Alpha virt. eigenvalues -- 7.12792 7.16098 7.18487 7.24572 7.25732 Alpha virt. eigenvalues -- 7.33561 7.36747 7.39830 7.43297 7.47296 Alpha virt. eigenvalues -- 7.54162 7.60499 7.61070 7.75659 7.84784 Alpha virt. eigenvalues -- 7.89786 7.97846 8.04251 8.20252 8.37145 Alpha virt. eigenvalues -- 8.45470 14.39673 15.15974 15.50867 15.72526 Alpha virt. eigenvalues -- 17.16492 17.73897 18.07139 18.83480 19.05115 Beta occ. eigenvalues -- -19.32426 -19.32168 -19.31968 -19.29750 -10.36029 Beta occ. eigenvalues -- -10.35698 -10.31072 -10.29740 -10.28445 -1.25064 Beta occ. eigenvalues -- -1.23595 -1.03671 -0.97658 -0.89657 -0.84910 Beta occ. eigenvalues -- -0.80055 -0.70369 -0.68980 -0.65782 -0.60905 Beta occ. eigenvalues -- -0.58980 -0.57493 -0.55344 -0.53364 -0.51607 Beta occ. eigenvalues -- -0.50953 -0.49558 -0.48379 -0.47207 -0.46779 Beta occ. eigenvalues -- -0.44785 -0.43163 -0.41436 -0.39475 -0.36520 Beta occ. eigenvalues -- -0.33289 Beta virt. eigenvalues -- -0.04378 0.02809 0.03266 0.03777 0.04318 Beta virt. eigenvalues -- 0.05269 0.05527 0.05630 0.06508 0.06831 Beta virt. eigenvalues -- 0.07713 0.08070 0.09266 0.10544 0.10926 Beta virt. eigenvalues -- 0.11101 0.11441 0.11768 0.11956 0.12713 Beta virt. eigenvalues -- 0.13504 0.13673 0.13898 0.14509 0.14790 Beta virt. eigenvalues -- 0.15302 0.15481 0.15906 0.16127 0.17271 Beta virt. eigenvalues -- 0.17998 0.18788 0.19395 0.20155 0.20263 Beta virt. eigenvalues -- 0.21174 0.21752 0.22211 0.22436 0.22641 Beta virt. eigenvalues -- 0.23115 0.23890 0.24055 0.24378 0.24962 Beta virt. eigenvalues -- 0.25548 0.26097 0.26381 0.27181 0.27400 Beta virt. eigenvalues -- 0.27798 0.28574 0.28742 0.29644 0.29986 Beta virt. eigenvalues -- 0.30660 0.31241 0.32115 0.32701 0.32777 Beta virt. eigenvalues -- 0.33731 0.33963 0.34860 0.35061 0.35726 Beta virt. eigenvalues -- 0.36110 0.36470 0.37557 0.37699 0.38173 Beta virt. eigenvalues -- 0.38383 0.39443 0.39965 0.40285 0.40335 Beta virt. eigenvalues -- 0.40990 0.41242 0.41820 0.42096 0.42992 Beta virt. eigenvalues -- 0.43372 0.43562 0.43682 0.44351 0.44790 Beta virt. eigenvalues -- 0.45057 0.45546 0.46784 0.46937 0.47093 Beta virt. eigenvalues -- 0.47350 0.47966 0.48602 0.49260 0.49590 Beta virt. eigenvalues -- 0.50643 0.51348 0.51934 0.52569 0.52656 Beta virt. eigenvalues -- 0.53160 0.53861 0.54068 0.54392 0.55226 Beta virt. eigenvalues -- 0.55770 0.55964 0.56709 0.57231 0.57538 Beta virt. eigenvalues -- 0.58353 0.58993 0.59244 0.59725 0.60271 Beta virt. eigenvalues -- 0.61253 0.62128 0.62639 0.63199 0.63799 Beta virt. eigenvalues -- 0.64732 0.64832 0.65650 0.67613 0.68322 Beta virt. eigenvalues -- 0.68801 0.69993 0.70568 0.71969 0.72746 Beta virt. eigenvalues -- 0.73259 0.73782 0.75423 0.76065 0.77029 Beta virt. eigenvalues -- 0.77208 0.77804 0.78967 0.79437 0.80222 Beta virt. eigenvalues -- 0.80797 0.80943 0.81490 0.82689 0.83167 Beta virt. eigenvalues -- 0.83953 0.84412 0.85111 0.85809 0.87307 Beta virt. eigenvalues -- 0.87707 0.87784 0.88186 0.88870 0.89640 Beta virt. eigenvalues -- 0.90477 0.90784 0.92036 0.92258 0.92757 Beta virt. eigenvalues -- 0.93177 0.94251 0.94563 0.95212 0.96039 Beta virt. eigenvalues -- 0.96362 0.96686 0.97766 0.98336 0.98602 Beta virt. eigenvalues -- 0.99516 1.00413 1.00581 1.00729 1.01440 Beta virt. eigenvalues -- 1.02732 1.03372 1.03833 1.04609 1.05202 Beta virt. eigenvalues -- 1.05625 1.06448 1.06526 1.07577 1.08412 Beta virt. eigenvalues -- 1.08932 1.09164 1.10225 1.11428 1.12090 Beta virt. eigenvalues -- 1.13150 1.13564 1.14082 1.14216 1.14448 Beta virt. eigenvalues -- 1.15493 1.16055 1.17370 1.18446 1.18943 Beta virt. eigenvalues -- 1.19408 1.20164 1.20811 1.20997 1.21273 Beta virt. eigenvalues -- 1.22369 1.23931 1.24530 1.25970 1.26127 Beta virt. eigenvalues -- 1.26645 1.26970 1.28932 1.29257 1.29876 Beta virt. eigenvalues -- 1.31152 1.31574 1.33252 1.34121 1.34742 Beta virt. eigenvalues -- 1.35355 1.35678 1.37601 1.38240 1.38985 Beta virt. eigenvalues -- 1.39932 1.40181 1.41211 1.41755 1.42012 Beta virt. eigenvalues -- 1.44196 1.45084 1.45335 1.45841 1.46361 Beta virt. eigenvalues -- 1.47063 1.47477 1.48591 1.49603 1.50198 Beta virt. eigenvalues -- 1.50527 1.51947 1.52655 1.53371 1.54132 Beta virt. eigenvalues -- 1.54550 1.55504 1.56111 1.56429 1.57268 Beta virt. eigenvalues -- 1.57685 1.58818 1.59276 1.60573 1.61868 Beta virt. eigenvalues -- 1.62256 1.62647 1.64254 1.64824 1.65038 Beta virt. eigenvalues -- 1.66216 1.66343 1.66927 1.67797 1.68839 Beta virt. eigenvalues -- 1.69418 1.70104 1.70538 1.71379 1.72206 Beta virt. eigenvalues -- 1.73306 1.73723 1.74407 1.75240 1.75530 Beta virt. eigenvalues -- 1.76314 1.77531 1.78206 1.78939 1.79730 Beta virt. eigenvalues -- 1.81497 1.81957 1.82999 1.83461 1.85214 Beta virt. eigenvalues -- 1.85788 1.86273 1.87754 1.88324 1.89947 Beta virt. eigenvalues -- 1.90913 1.91644 1.92117 1.92395 1.93394 Beta virt. eigenvalues -- 1.94311 1.95807 1.97954 1.99003 2.00000 Beta virt. eigenvalues -- 2.00894 2.01943 2.04474 2.04593 2.06303 Beta virt. eigenvalues -- 2.07433 2.08170 2.09735 2.11323 2.12406 Beta virt. eigenvalues -- 2.12716 2.13082 2.13666 2.15093 2.16534 Beta virt. eigenvalues -- 2.16964 2.18161 2.19046 2.19986 2.20416 Beta virt. eigenvalues -- 2.22109 2.23205 2.25002 2.25123 2.26677 Beta virt. eigenvalues -- 2.28228 2.29679 2.30020 2.32009 2.33925 Beta virt. eigenvalues -- 2.34755 2.36369 2.36571 2.38098 2.39905 Beta virt. eigenvalues -- 2.42507 2.43453 2.45210 2.45753 2.46038 Beta virt. eigenvalues -- 2.47992 2.50257 2.51254 2.53343 2.54038 Beta virt. eigenvalues -- 2.55012 2.56110 2.58389 2.59571 2.60601 Beta virt. eigenvalues -- 2.62153 2.65077 2.65614 2.66426 2.67059 Beta virt. eigenvalues -- 2.69002 2.70550 2.72567 2.75848 2.77488 Beta virt. eigenvalues -- 2.77693 2.79569 2.80525 2.83058 2.85722 Beta virt. eigenvalues -- 2.86325 2.88434 2.89264 2.89698 2.92532 Beta virt. eigenvalues -- 2.93785 2.95417 2.96733 2.98830 3.00656 Beta virt. eigenvalues -- 3.03875 3.05215 3.07030 3.10224 3.11911 Beta virt. eigenvalues -- 3.14357 3.17447 3.19321 3.20013 3.22771 Beta virt. eigenvalues -- 3.23385 3.25580 3.26098 3.27556 3.28481 Beta virt. eigenvalues -- 3.30027 3.30846 3.33897 3.35064 3.36093 Beta virt. eigenvalues -- 3.37205 3.38824 3.38915 3.41289 3.43298 Beta virt. eigenvalues -- 3.44675 3.46153 3.46877 3.47317 3.48282 Beta virt. eigenvalues -- 3.49663 3.50565 3.51917 3.53993 3.54518 Beta virt. eigenvalues -- 3.55571 3.57699 3.59041 3.60011 3.61526 Beta virt. eigenvalues -- 3.63494 3.64208 3.65439 3.66144 3.67585 Beta virt. eigenvalues -- 3.67962 3.70509 3.71793 3.72329 3.74336 Beta virt. eigenvalues -- 3.74966 3.77056 3.78445 3.78661 3.79687 Beta virt. eigenvalues -- 3.81262 3.82292 3.84845 3.85969 3.87666 Beta virt. eigenvalues -- 3.88292 3.90871 3.90895 3.92677 3.95013 Beta virt. eigenvalues -- 3.95991 3.96377 3.98960 3.99266 4.01119 Beta virt. eigenvalues -- 4.02473 4.03822 4.04072 4.05457 4.07098 Beta virt. eigenvalues -- 4.07672 4.09541 4.10715 4.12221 4.13738 Beta virt. eigenvalues -- 4.14193 4.15251 4.15563 4.17926 4.19110 Beta virt. eigenvalues -- 4.21227 4.22156 4.22937 4.24037 4.25941 Beta virt. eigenvalues -- 4.27515 4.29372 4.29527 4.30480 4.32233 Beta virt. eigenvalues -- 4.34798 4.35806 4.38171 4.38766 4.41204 Beta virt. eigenvalues -- 4.42241 4.44439 4.45177 4.47066 4.48658 Beta virt. eigenvalues -- 4.49414 4.52344 4.53873 4.55503 4.57309 Beta virt. eigenvalues -- 4.58071 4.58906 4.60153 4.60803 4.61933 Beta virt. eigenvalues -- 4.63644 4.64202 4.65486 4.67535 4.68298 Beta virt. eigenvalues -- 4.71434 4.71941 4.75006 4.76001 4.78401 Beta virt. eigenvalues -- 4.82870 4.83899 4.85132 4.85732 4.87471 Beta virt. eigenvalues -- 4.89070 4.92190 4.95855 4.97011 4.97502 Beta virt. eigenvalues -- 4.97892 4.98968 5.00891 5.01598 5.03252 Beta virt. eigenvalues -- 5.03673 5.05891 5.07642 5.08048 5.10520 Beta virt. eigenvalues -- 5.11378 5.13997 5.15813 5.16526 5.17847 Beta virt. eigenvalues -- 5.19330 5.21127 5.22801 5.23389 5.25742 Beta virt. eigenvalues -- 5.26623 5.28056 5.29834 5.31444 5.32291 Beta virt. eigenvalues -- 5.37056 5.38114 5.39820 5.42463 5.45062 Beta virt. eigenvalues -- 5.45396 5.48295 5.53617 5.55485 5.58097 Beta virt. eigenvalues -- 5.58316 5.59683 5.63727 5.66581 5.67168 Beta virt. eigenvalues -- 5.67950 5.72423 5.76727 5.80154 5.83061 Beta virt. eigenvalues -- 5.86927 5.90234 5.91194 5.95087 5.96726 Beta virt. eigenvalues -- 5.98680 6.00893 6.02309 6.07706 6.14841 Beta virt. eigenvalues -- 6.21704 6.22959 6.29542 6.31763 6.33460 Beta virt. eigenvalues -- 6.36573 6.38093 6.41800 6.44399 6.47505 Beta virt. eigenvalues -- 6.49085 6.52817 6.54617 6.55255 6.59117 Beta virt. eigenvalues -- 6.60696 6.63672 6.67048 6.68406 6.71598 Beta virt. eigenvalues -- 6.73167 6.75216 6.80011 6.82957 6.85823 Beta virt. eigenvalues -- 6.90802 6.92707 6.95197 6.97361 7.00838 Beta virt. eigenvalues -- 7.01809 7.02844 7.05199 7.07878 7.10185 Beta virt. eigenvalues -- 7.13108 7.13556 7.16584 7.19405 7.24989 Beta virt. eigenvalues -- 7.28102 7.33658 7.37710 7.40165 7.44327 Beta virt. eigenvalues -- 7.47394 7.55764 7.60997 7.62500 7.75702 Beta virt. eigenvalues -- 7.85662 7.90309 8.00089 8.05719 8.20276 Beta virt. eigenvalues -- 8.37173 8.45997 14.41046 15.16261 15.50893 Beta virt. eigenvalues -- 15.72543 17.16985 17.73950 18.07200 18.83696 Beta virt. eigenvalues -- 19.05522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.281261 0.374543 0.387859 0.450150 -0.377553 -0.121745 2 H 0.374543 0.404427 -0.007947 -0.008423 -0.024776 -0.002729 3 H 0.387859 -0.007947 0.364181 -0.011457 0.004705 0.000792 4 H 0.450150 -0.008423 -0.011457 0.417230 -0.039941 -0.033661 5 C -0.377553 -0.024776 0.004705 -0.039941 6.015158 0.345074 6 H -0.121745 -0.002729 0.000792 -0.033661 0.345074 0.525690 7 C 0.106593 -0.025954 0.007942 -0.028490 -0.413593 -0.038364 8 H -0.024052 0.002629 -0.011172 -0.000779 0.014289 -0.000860 9 C -0.060007 -0.007119 0.003071 -0.000062 0.184479 0.000937 10 H 0.001469 0.000491 -0.000621 -0.000003 -0.023683 0.014781 11 H 0.008593 0.000237 -0.000057 0.001296 -0.013387 -0.014001 12 C -0.010546 -0.000250 -0.000816 -0.000338 -0.009549 0.006019 13 H -0.000530 -0.000175 -0.000246 0.000161 0.011003 0.001098 14 H 0.000055 -0.000066 0.000132 -0.000083 -0.003244 -0.001142 15 H 0.000010 0.000093 -0.000111 -0.000020 -0.003579 0.000554 16 O 0.077315 0.011312 -0.003536 0.017290 -0.143266 -0.110433 17 O -0.018991 -0.002257 0.001078 -0.003425 -0.060148 0.032770 18 H -0.002136 -0.000481 -0.000219 0.000208 0.008157 0.000206 19 O 0.030544 0.003618 0.003486 0.010260 0.022590 -0.014121 20 O 0.000548 0.001879 -0.001743 -0.001209 -0.010320 0.002462 7 8 9 10 11 12 1 C 0.106593 -0.024052 -0.060007 0.001469 0.008593 -0.010546 2 H -0.025954 0.002629 -0.007119 0.000491 0.000237 -0.000250 3 H 0.007942 -0.011172 0.003071 -0.000621 -0.000057 -0.000816 4 H -0.028490 -0.000779 -0.000062 -0.000003 0.001296 -0.000338 5 C -0.413593 0.014289 0.184479 -0.023683 -0.013387 -0.009549 6 H -0.038364 -0.000860 0.000937 0.014781 -0.014001 0.006019 7 C 6.088761 0.225086 -0.179781 -0.044473 0.005554 -0.037633 8 H 0.225086 0.519331 -0.041952 0.011526 -0.056480 0.027579 9 C -0.179781 -0.041952 6.344499 0.157254 0.327345 -0.083851 10 H -0.044473 0.011526 0.157254 0.465225 -0.106141 0.021221 11 H 0.005554 -0.056480 0.327345 -0.106141 0.682796 -0.130135 12 C -0.037633 0.027579 -0.083851 0.021221 -0.130135 5.909426 13 H -0.063592 -0.001315 0.046878 0.004775 0.002423 0.280253 14 H 0.026242 0.001487 -0.074548 -0.014820 -0.022610 0.523752 15 H 0.000501 0.000591 -0.015916 0.003756 0.004947 0.369538 16 O 0.073141 0.006827 0.058095 0.002076 0.007771 0.000981 17 O 0.078725 -0.008083 -0.233560 0.059276 -0.022299 0.002137 18 H -0.012442 0.003241 0.012753 -0.002523 0.000954 0.008345 19 O -0.197342 -0.073360 0.050539 0.024838 -0.002860 0.008649 20 O -0.080390 -0.012936 0.012123 0.000310 0.002563 -0.017420 13 14 15 16 17 18 1 C -0.000530 0.000055 0.000010 0.077315 -0.018991 -0.002136 2 H -0.000175 -0.000066 0.000093 0.011312 -0.002257 -0.000481 3 H -0.000246 0.000132 -0.000111 -0.003536 0.001078 -0.000219 4 H 0.000161 -0.000083 -0.000020 0.017290 -0.003425 0.000208 5 C 0.011003 -0.003244 -0.003579 -0.143266 -0.060148 0.008157 6 H 0.001098 -0.001142 0.000554 -0.110433 0.032770 0.000206 7 C -0.063592 0.026242 0.000501 0.073141 0.078725 -0.012442 8 H -0.001315 0.001487 0.000591 0.006827 -0.008083 0.003241 9 C 0.046878 -0.074548 -0.015916 0.058095 -0.233560 0.012753 10 H 0.004775 -0.014820 0.003756 0.002076 0.059276 -0.002523 11 H 0.002423 -0.022610 0.004947 0.007771 -0.022299 0.000954 12 C 0.280253 0.523752 0.369538 0.000981 0.002137 0.008345 13 H 0.386050 -0.033224 -0.000013 -0.000635 -0.010393 -0.004453 14 H -0.033224 0.501034 -0.016245 0.001598 0.006136 0.002143 15 H -0.000013 -0.016245 0.358050 -0.000444 -0.000854 0.002986 16 O -0.000635 0.001598 -0.000444 8.763439 -0.269978 0.000554 17 O -0.010393 0.006136 -0.000854 -0.269978 8.977227 -0.000242 18 H -0.004453 0.002143 0.002986 0.000554 -0.000242 0.592537 19 O 0.040620 -0.007553 -0.002204 -0.013822 0.006238 0.024575 20 O -0.001139 0.002861 -0.006423 -0.005903 0.000146 0.174468 19 20 1 C 0.030544 0.000548 2 H 0.003618 0.001879 3 H 0.003486 -0.001743 4 H 0.010260 -0.001209 5 C 0.022590 -0.010320 6 H -0.014121 0.002462 7 C -0.197342 -0.080390 8 H -0.073360 -0.012936 9 C 0.050539 0.012123 10 H 0.024838 0.000310 11 H -0.002860 0.002563 12 C 0.008649 -0.017420 13 H 0.040620 -0.001139 14 H -0.007553 0.002861 15 H -0.002204 -0.006423 16 O -0.013822 -0.005903 17 O 0.006238 0.000146 18 H 0.024575 0.174468 19 O 8.799607 -0.220142 20 O -0.220142 8.512858 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.030252 0.000252 -0.008174 0.010867 -0.051295 -0.001273 2 H 0.000252 0.000528 0.000009 0.000131 -0.005323 0.000396 3 H -0.008174 0.000009 0.002343 -0.002542 0.013371 -0.000240 4 H 0.010867 0.000131 -0.002542 0.004037 -0.019184 -0.000077 5 C -0.051295 -0.005323 0.013371 -0.019184 0.159177 -0.007884 6 H -0.001273 0.000396 -0.000240 -0.000077 -0.007884 0.002527 7 C 0.022887 0.004651 -0.005268 0.005025 -0.056447 0.011016 8 H -0.003283 -0.000235 0.000554 -0.000031 0.001338 -0.000721 9 C -0.016637 -0.002087 0.001755 -0.002296 0.050703 -0.007321 10 H 0.001624 0.000021 -0.000328 0.000369 -0.006794 -0.002243 11 H -0.001812 -0.000237 0.000218 -0.000178 0.006817 -0.001470 12 C -0.001731 -0.000178 0.000222 -0.000121 0.003150 -0.000109 13 H -0.000532 -0.000131 0.000059 -0.000047 0.001900 -0.000084 14 H 0.000179 0.000048 0.000010 0.000000 -0.001157 -0.000181 15 H -0.000254 -0.000034 0.000006 -0.000019 0.000515 0.000125 16 O 0.004739 -0.000168 -0.000876 0.004209 -0.021272 -0.003700 17 O 0.009380 0.001307 -0.000501 0.000030 -0.018736 0.007488 18 H 0.000145 0.000030 -0.000034 0.000010 -0.000421 0.000008 19 O 0.003511 0.000228 -0.000878 0.000581 -0.007207 0.000226 20 O 0.000657 -0.000025 0.000111 -0.000015 -0.002084 -0.000193 7 8 9 10 11 12 1 C 0.022887 -0.003283 -0.016637 0.001624 -0.001812 -0.001731 2 H 0.004651 -0.000235 -0.002087 0.000021 -0.000237 -0.000178 3 H -0.005268 0.000554 0.001755 -0.000328 0.000218 0.000222 4 H 0.005025 -0.000031 -0.002296 0.000369 -0.000178 -0.000121 5 C -0.056447 0.001338 0.050703 -0.006794 0.006817 0.003150 6 H 0.011016 -0.000721 -0.007321 -0.002243 -0.001470 -0.000109 7 C 0.041526 0.019494 -0.114546 0.004284 -0.013824 -0.000683 8 H 0.019494 0.017861 -0.002686 -0.002153 0.003247 0.000169 9 C -0.114546 -0.002686 0.749620 0.002057 0.038095 -0.003121 10 H 0.004284 -0.002153 0.002057 -0.093293 0.001361 -0.001927 11 H -0.013824 0.003247 0.038095 0.001361 -0.028340 0.008828 12 C -0.000683 0.000169 -0.003121 -0.001927 0.008828 -0.008500 13 H -0.004540 -0.000046 0.005542 0.000854 0.000252 0.002521 14 H 0.004200 0.000321 -0.005753 0.001541 -0.001678 -0.006001 15 H 0.000297 -0.000080 -0.007560 -0.001146 0.001263 0.015998 16 O -0.017854 0.000027 0.043272 -0.001994 0.004296 0.000395 17 O 0.056561 0.001324 -0.152991 -0.026168 -0.015772 -0.003132 18 H 0.000330 -0.000120 -0.000640 0.000012 -0.000033 0.000228 19 O 0.004073 -0.000530 -0.002156 0.000263 -0.000374 0.000933 20 O 0.004167 -0.000563 0.000891 0.000293 -0.000141 -0.001417 13 14 15 16 17 18 1 C -0.000532 0.000179 -0.000254 0.004739 0.009380 0.000145 2 H -0.000131 0.000048 -0.000034 -0.000168 0.001307 0.000030 3 H 0.000059 0.000010 0.000006 -0.000876 -0.000501 -0.000034 4 H -0.000047 0.000000 -0.000019 0.004209 0.000030 0.000010 5 C 0.001900 -0.001157 0.000515 -0.021272 -0.018736 -0.000421 6 H -0.000084 -0.000181 0.000125 -0.003700 0.007488 0.000008 7 C -0.004540 0.004200 0.000297 -0.017854 0.056561 0.000330 8 H -0.000046 0.000321 -0.000080 0.000027 0.001324 -0.000120 9 C 0.005542 -0.005753 -0.007560 0.043272 -0.152991 -0.000640 10 H 0.000854 0.001541 -0.001146 -0.001994 -0.026168 0.000012 11 H 0.000252 -0.001678 0.001263 0.004296 -0.015772 -0.000033 12 C 0.002521 -0.006001 0.015998 0.000395 -0.003132 0.000228 13 H 0.003967 -0.002425 0.001653 0.001547 -0.004006 -0.000174 14 H -0.002425 0.018146 -0.004653 -0.001788 0.005468 0.000100 15 H 0.001653 -0.004653 0.019126 0.000135 -0.000096 -0.000069 16 O 0.001547 -0.001788 0.000135 0.108689 -0.047474 -0.000111 17 O -0.004006 0.005468 -0.000096 -0.047474 0.582540 0.000169 18 H -0.000174 0.000100 -0.000069 -0.000111 0.000169 -0.000909 19 O 0.000811 -0.000535 0.000843 0.000814 0.000875 0.000043 20 O -0.000403 0.000325 -0.000916 -0.000139 0.000313 0.000841 19 20 1 C 0.003511 0.000657 2 H 0.000228 -0.000025 3 H -0.000878 0.000111 4 H 0.000581 -0.000015 5 C -0.007207 -0.002084 6 H 0.000226 -0.000193 7 C 0.004073 0.004167 8 H -0.000530 -0.000563 9 C -0.002156 0.000891 10 H 0.000263 0.000293 11 H -0.000374 -0.000141 12 C 0.000933 -0.001417 13 H 0.000811 -0.000403 14 H -0.000535 0.000325 15 H 0.000843 -0.000916 16 O 0.000814 -0.000139 17 O 0.000875 0.000313 18 H 0.000043 0.000841 19 O 0.001239 -0.001189 20 O -0.001189 0.000417 Mulliken charges and spin densities: 1 2 1 C -1.103380 -0.000500 2 H 0.280949 -0.000818 3 H 0.264682 -0.000183 4 H 0.231298 0.000748 5 C 0.517584 0.039166 6 H 0.406671 -0.003711 7 C 0.509510 -0.034652 8 H 0.418404 0.033888 9 C -0.501178 0.574142 10 H 0.425267 -0.123368 11 H 0.323489 0.000517 12 C -0.867362 0.005523 13 H 0.342454 0.006718 14 H 0.108096 0.006164 15 H 0.304784 0.025133 16 O -0.472383 0.072748 17 O -0.533504 0.396581 18 H 0.191370 -0.000597 19 O -0.494159 0.001568 20 O -0.352592 0.000931 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.326452 -0.000753 5 C 0.924255 0.035456 7 C 0.927914 -0.000764 9 C -0.177688 0.574659 12 C -0.112028 0.043539 16 O -0.472383 0.072748 17 O -0.108237 0.273213 19 O -0.494159 0.001568 20 O -0.161222 0.000334 APT charges: 1 1 C 0.027581 2 H 0.027619 3 H 0.005386 4 H -0.000432 5 C 0.445424 6 H -0.048545 7 C 0.203303 8 H 0.011287 9 C 0.291577 10 H -0.186488 11 H -0.039920 12 C -0.038816 13 H 0.012754 14 H 0.008122 15 H -0.017626 16 O -0.417834 17 O 0.047914 18 H 0.249128 19 O -0.291768 20 O -0.288665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060154 5 C 0.396879 7 C 0.214591 9 C 0.251656 12 C -0.035566 16 O -0.417834 17 O -0.138574 19 O -0.291768 20 O -0.039537 Electronic spatial extent (au): = 1277.7700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2023 Y= -0.5033 Z= 1.8900 Tot= 2.9455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5078 YY= -59.9745 ZZ= -53.7815 XY= 6.8243 XZ= -4.3019 YZ= 1.6058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2468 YY= -5.2199 ZZ= 0.9731 XY= 6.8243 XZ= -4.3019 YZ= 1.6058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8813 YYY= 0.0993 ZZZ= -3.0431 XYY= 3.7381 XXY= -8.8600 XXZ= -6.1048 XZZ= 3.6320 YZZ= -2.7042 YYZ= 1.2036 XYZ= 1.5766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.5769 YYYY= -630.6960 ZZZZ= -146.8800 XXXY= -29.8565 XXXZ= -24.2242 YYYX= 8.5839 YYYZ= 3.2813 ZZZX= -2.6529 ZZZY= 3.1767 XXYY= -249.8443 XXZZ= -162.8026 YYZZ= -124.4400 XXYZ= 12.2224 YYXZ= -3.4101 ZZXY= -9.0969 N-N= 5.167484634865D+02 E-N=-2.200504987367D+03 KE= 4.949796739195D+02 Exact polarizability: 109.246 1.763 87.705 3.232 -0.350 70.734 Approx polarizability: 104.982 -3.256 92.931 6.458 -0.802 84.402 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00053 -0.60106 -0.21447 -0.20049 2 H(1) 0.00003 0.14760 0.05267 0.04923 3 H(1) -0.00019 -0.82723 -0.29518 -0.27593 4 H(1) 0.00019 0.86693 0.30934 0.28918 5 C(13) 0.00055 0.61795 0.22050 0.20612 6 H(1) 0.00002 0.06933 0.02474 0.02313 7 C(13) -0.00280 -3.14879 -1.12357 -1.05032 8 H(1) 0.01632 72.93809 26.02612 24.32953 9 C(13) 0.07289 81.94581 29.24030 27.33418 10 H(1) -0.02294 -102.56111 -36.59635 -34.21070 11 H(1) -0.00396 -17.69654 -6.31456 -5.90293 12 C(13) -0.00702 -7.89043 -2.81550 -2.63197 13 H(1) 0.00299 13.36215 4.76795 4.45713 14 H(1) 0.00309 13.80434 4.92573 4.60463 15 H(1) 0.01757 78.55516 28.03043 26.20318 16 O(17) 0.02003 -12.14356 -4.33312 -4.05065 17 O(17) 0.03601 -21.83203 -7.79021 -7.28238 18 H(1) 0.00003 0.12792 0.04565 0.04267 19 O(17) -0.00050 0.30049 0.10722 0.10023 20 O(17) 0.00261 -1.58066 -0.56402 -0.52725 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001206 0.004814 -0.003608 2 Atom -0.001447 0.003495 -0.002048 3 Atom -0.000568 0.002585 -0.002018 4 Atom 0.000650 0.001654 -0.002304 5 Atom 0.036559 -0.013567 -0.022992 6 Atom 0.000709 -0.002192 0.001482 7 Atom -0.001492 0.016102 -0.014610 8 Atom -0.006600 0.005512 0.001088 9 Atom 0.119893 -0.003320 -0.116573 10 Atom 0.136582 -0.066773 -0.069809 11 Atom -0.022505 -0.014845 0.037350 12 Atom 0.025604 -0.013667 -0.011937 13 Atom 0.001567 -0.006591 0.005024 14 Atom 0.005935 -0.000336 -0.005599 15 Atom 0.008822 -0.004934 -0.003888 16 Atom 0.457125 -0.240934 -0.216190 17 Atom 1.541265 -0.739125 -0.802141 18 Atom -0.000045 0.001537 -0.001492 19 Atom 0.001994 0.001440 -0.003434 20 Atom -0.002218 0.005806 -0.003588 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003715 0.000214 -0.001112 2 Atom 0.001783 0.000979 0.001665 3 Atom 0.002114 -0.000042 -0.001071 4 Atom 0.003098 -0.000097 -0.000625 5 Atom -0.009389 0.022028 -0.009216 6 Atom 0.003285 -0.004853 -0.005361 7 Atom -0.021384 0.014782 -0.012072 8 Atom 0.001368 -0.000859 -0.006249 9 Atom -0.395995 0.324079 -0.274546 10 Atom -0.095335 0.108896 -0.042460 11 Atom -0.018341 0.007509 0.022743 12 Atom -0.006562 -0.003956 -0.001674 13 Atom -0.002003 -0.009051 0.001414 14 Atom 0.008815 -0.003222 -0.003309 15 Atom -0.002870 -0.000833 -0.002026 16 Atom -0.063878 -0.000086 -0.032114 17 Atom -0.680990 0.543529 -0.140227 18 Atom -0.002736 -0.001600 0.002330 19 Atom 0.002300 0.001441 0.008359 20 Atom -0.004300 -0.002163 0.002497 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -0.549 -0.196 -0.183 -0.4334 0.2874 0.8541 1 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 0.7957 -0.3229 0.5124 Bcc 0.0067 0.895 0.319 0.298 0.4231 0.9017 -0.0887 Baa -0.0028 -1.491 -0.532 -0.497 -0.5140 -0.0804 0.8540 2 H(1) Bbb -0.0018 -0.967 -0.345 -0.323 0.7990 -0.4072 0.4425 Bcc 0.0046 2.458 0.877 0.820 0.3121 0.9098 0.2735 Baa -0.0024 -1.292 -0.461 -0.431 -0.3690 0.3407 0.8648 3 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.8240 -0.3106 0.4739 Bcc 0.0038 2.033 0.725 0.678 0.4301 0.8874 -0.1661 Baa -0.0025 -1.357 -0.484 -0.453 -0.3446 0.3820 0.8575 4 H(1) Bbb -0.0018 -0.955 -0.341 -0.319 0.6842 -0.5232 0.5080 Bcc 0.0043 2.313 0.825 0.771 0.6427 0.7618 -0.0811 Baa -0.0323 -4.329 -1.545 -1.444 -0.2477 0.3255 0.9125 5 C(13) Bbb -0.0139 -1.867 -0.666 -0.623 0.2827 0.9252 -0.2533 Bcc 0.0462 6.196 2.211 2.067 0.9267 -0.1952 0.3212 Baa -0.0060 -3.216 -1.148 -1.073 0.0400 0.8008 0.5975 6 H(1) Bbb -0.0033 -1.749 -0.624 -0.583 0.8253 -0.3636 0.4320 Bcc 0.0093 4.965 1.772 1.656 -0.5632 -0.4759 0.6755 Baa -0.0243 -3.265 -1.165 -1.089 -0.5873 -0.0699 0.8063 7 C(13) Bbb -0.0126 -1.695 -0.605 -0.566 0.5908 0.6439 0.4861 Bcc 0.0370 4.960 1.770 1.655 -0.5532 0.7619 -0.3369 Baa -0.0068 -3.606 -1.287 -1.203 0.9950 -0.0933 0.0346 8 H(1) Bbb -0.0033 -1.775 -0.633 -0.592 0.0255 0.5745 0.8181 Bcc 0.0101 5.381 1.920 1.795 0.0962 0.8132 -0.5740 Baa -0.3442 -46.188 -16.481 -15.407 0.7254 0.3808 -0.5735 9 C(13) Bbb -0.3401 -45.638 -16.285 -15.223 0.1507 0.7250 0.6720 Bcc 0.6843 91.826 32.766 30.630 0.6717 -0.5739 0.4685 Baa -0.1168 -62.303 -22.231 -20.782 -0.3619 0.0973 0.9271 10 H(1) Bbb -0.1045 -55.732 -19.887 -18.590 0.3521 0.9351 0.0393 Bcc 0.2212 118.035 42.118 39.372 0.8632 -0.3407 0.3727 Baa -0.0428 -22.810 -8.139 -7.609 0.6994 0.6676 -0.2551 11 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 0.7146 -0.6581 0.2372 Bcc 0.0459 24.477 8.734 8.165 0.0095 0.3482 0.9374 Baa -0.0161 -2.160 -0.771 -0.720 0.1807 0.8407 0.5105 12 C(13) Bbb -0.0109 -1.465 -0.523 -0.489 -0.0006 -0.5189 0.8548 Bcc 0.0270 3.625 1.293 1.209 0.9835 -0.1548 -0.0932 Baa -0.0072 -3.840 -1.370 -1.281 0.4118 0.8886 0.2022 13 H(1) Bbb -0.0056 -2.989 -1.066 -0.997 0.6528 -0.4424 0.6149 Bcc 0.0128 6.829 2.437 2.278 -0.6358 0.1212 0.7622 Baa -0.0075 -3.975 -1.418 -1.326 -0.2553 0.6494 0.7163 14 H(1) Bbb -0.0058 -3.095 -1.104 -1.032 0.5597 -0.5049 0.6572 Bcc 0.0133 7.070 2.523 2.358 0.7884 0.5687 -0.2346 Baa -0.0070 -3.734 -1.333 -1.246 0.1756 0.8028 0.5698 15 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.0833 -0.5645 0.8212 Bcc 0.0094 5.021 1.792 1.675 0.9809 -0.1917 -0.0322 Baa -0.2669 19.314 6.892 6.442 0.0744 0.8425 0.5335 16 O(17) Bbb -0.1960 14.184 5.061 4.731 -0.0518 -0.5310 0.8458 Bcc 0.4629 -33.498 -11.953 -11.174 0.9959 -0.0906 0.0042 Baa -0.9337 67.559 24.107 22.535 0.3320 0.7483 -0.5743 17 O(17) Bbb -0.9143 66.162 23.608 22.069 -0.0060 0.6105 0.7920 Bcc 1.8480 -133.721 -47.715 -44.604 0.9433 -0.2595 0.2072 Baa -0.0028 -1.477 -0.527 -0.493 0.1097 -0.4183 0.9017 18 H(1) Bbb -0.0021 -1.112 -0.397 -0.371 0.8324 0.5345 0.1467 Bcc 0.0049 2.589 0.924 0.863 -0.5433 0.7344 0.4068 Baa -0.0097 0.703 0.251 0.234 0.0201 -0.6024 0.7979 19 O(17) Bbb 0.0009 -0.067 -0.024 -0.022 0.9288 -0.2841 -0.2380 Bcc 0.0088 -0.636 -0.227 -0.212 0.3701 0.7459 0.5538 Baa -0.0052 0.378 0.135 0.126 0.6650 0.0915 0.7412 20 O(17) Bbb -0.0033 0.237 0.085 0.079 0.6282 0.4680 -0.6215 Bcc 0.0085 -0.615 -0.220 -0.205 -0.4038 0.8790 0.2538 --------------------------------------------------------------------------------- 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 ----1858.8181 -22.7233 -0.0008 -0.0007 0.0007 1.8716 Low frequencies --- 5.2799 53.1656 115.4911 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.7024482 136.5227175 125.2775847 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 -- -1858.8180 52.9270 115.3544 Red. masses -- 1.1101 3.8809 4.5424 Frc consts -- 2.2599 0.0064 0.0356 IR Inten -- 904.3990 5.5714 9.4478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.20 0.15 -0.06 -0.04 2 1 0.00 0.00 0.00 -0.02 -0.13 0.25 0.12 0.05 -0.10 3 1 0.00 0.00 0.00 -0.02 0.08 0.29 0.30 -0.09 -0.12 4 1 0.00 -0.01 0.00 -0.01 0.00 0.19 0.13 -0.18 0.06 5 6 0.00 0.00 0.01 0.00 0.01 0.05 0.04 -0.01 0.00 6 1 0.01 0.01 0.00 0.05 0.10 0.03 0.05 -0.08 0.04 7 6 0.01 0.00 0.00 0.01 0.02 -0.02 0.05 0.09 -0.08 8 1 -0.02 -0.02 -0.01 0.06 -0.03 -0.06 0.11 0.08 -0.10 9 6 -0.05 0.04 -0.03 -0.03 0.02 0.02 0.00 0.11 -0.09 10 1 0.87 -0.30 0.36 0.02 -0.03 -0.17 -0.04 0.07 -0.11 11 1 0.08 -0.08 0.03 -0.22 0.07 0.00 -0.09 0.14 -0.10 12 6 0.01 -0.01 0.00 0.12 -0.01 0.26 0.07 0.07 0.03 13 1 0.00 0.01 0.00 0.30 0.03 0.23 0.20 -0.02 0.05 14 1 0.00 0.00 0.00 0.17 -0.02 0.33 0.07 0.07 -0.02 15 1 0.01 0.00 -0.01 0.02 -0.06 0.40 0.03 0.11 0.17 16 8 0.01 0.02 0.01 -0.03 -0.09 -0.02 -0.09 0.02 0.05 17 8 -0.04 -0.02 -0.02 0.02 -0.05 -0.18 -0.10 0.02 0.06 18 1 0.00 0.01 0.01 -0.01 0.14 -0.03 0.03 -0.59 0.13 19 8 0.00 0.00 0.00 -0.03 0.10 -0.10 0.08 0.11 -0.09 20 8 0.00 0.00 0.00 -0.06 0.00 -0.17 -0.18 -0.28 0.12 4 5 6 A A A Frequencies -- 132.5693 160.5329 200.4554 Red. masses -- 1.1265 2.9590 1.4219 Frc consts -- 0.0117 0.0449 0.0337 IR Inten -- 122.3602 1.9076 0.4138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.06 0.07 -0.02 -0.03 2 1 -0.05 0.02 -0.01 0.13 -0.16 0.17 -0.25 0.31 -0.26 3 1 0.02 -0.01 -0.02 -0.20 0.11 0.22 0.51 -0.21 -0.36 4 1 -0.01 0.00 0.04 0.00 0.10 -0.15 0.05 -0.21 0.43 5 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.03 6 1 0.01 0.00 0.00 0.00 0.07 -0.05 -0.05 0.00 0.01 7 6 0.00 0.00 -0.01 0.02 -0.03 0.05 -0.01 0.02 0.06 8 1 0.00 0.01 0.00 0.01 -0.10 0.00 -0.01 0.02 0.06 9 6 0.00 0.00 -0.01 -0.01 -0.02 0.15 0.00 0.02 0.04 10 1 0.01 -0.01 -0.01 -0.02 -0.01 0.23 0.01 0.00 0.02 11 1 -0.03 -0.01 0.00 0.10 -0.12 0.19 0.04 0.03 0.04 12 6 0.02 0.02 0.03 -0.17 0.17 -0.04 -0.02 -0.01 -0.01 13 1 0.05 0.05 0.02 -0.34 0.29 -0.06 -0.12 0.08 -0.03 14 1 0.01 0.02 0.08 -0.25 0.19 0.05 0.06 -0.03 0.07 15 1 0.00 -0.01 0.02 -0.03 0.18 -0.28 -0.04 -0.12 -0.11 16 8 -0.01 0.00 0.00 0.16 -0.04 -0.07 0.04 -0.02 -0.01 17 8 0.00 0.00 -0.01 0.06 -0.02 -0.04 0.03 -0.01 -0.06 18 1 -0.18 -0.67 -0.70 -0.05 -0.28 -0.11 -0.07 0.05 -0.03 19 8 -0.02 -0.03 0.00 0.01 0.07 -0.03 -0.06 0.02 0.05 20 8 0.03 0.06 0.03 -0.09 -0.13 -0.04 -0.05 0.00 -0.04 7 8 9 A A A Frequencies -- 207.6072 225.7474 271.1162 Red. masses -- 1.4052 1.4843 3.5303 Frc consts -- 0.0357 0.0446 0.1529 IR Inten -- 2.1405 0.5905 12.7442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 -0.09 0.04 0.06 0.07 0.01 -0.06 2 1 -0.34 0.17 -0.11 -0.30 0.08 -0.03 0.25 -0.02 0.01 3 1 0.12 -0.07 -0.15 0.05 -0.01 -0.04 -0.08 0.04 0.01 4 1 -0.07 0.06 0.32 -0.08 0.07 0.29 0.07 0.02 -0.27 5 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.01 0.02 0.02 6 1 0.07 0.02 0.01 0.09 0.03 -0.01 -0.02 -0.01 0.02 7 6 0.02 -0.05 -0.03 0.01 -0.03 -0.07 0.03 0.01 0.03 8 1 0.00 -0.04 -0.03 0.00 -0.03 -0.07 0.03 0.15 0.12 9 6 0.00 -0.03 -0.01 -0.01 -0.02 -0.02 0.00 0.05 -0.10 10 1 0.01 -0.03 0.00 -0.02 0.00 0.01 0.00 0.03 -0.12 11 1 -0.05 -0.06 0.00 -0.02 -0.07 0.01 -0.10 0.07 -0.11 12 6 -0.01 0.10 0.03 -0.01 0.03 0.01 0.07 0.20 0.06 13 1 0.17 -0.21 0.10 -0.15 0.48 -0.11 0.14 0.54 -0.05 14 1 -0.34 0.18 -0.26 0.22 -0.03 0.45 0.11 0.19 0.41 15 1 0.11 0.50 0.26 -0.10 -0.34 -0.27 0.02 0.03 -0.05 16 8 0.00 0.01 0.01 -0.03 0.01 -0.01 -0.02 0.02 0.02 17 8 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.03 -0.01 18 1 0.05 0.04 0.07 0.10 0.02 0.15 -0.09 0.21 0.00 19 8 0.02 -0.07 -0.02 0.08 -0.02 -0.05 -0.12 -0.24 0.14 20 8 0.03 -0.03 0.00 0.05 -0.02 0.06 0.01 -0.10 -0.11 10 11 12 A A A Frequencies -- 294.3085 323.1040 355.4798 Red. masses -- 5.3123 3.1166 5.0045 Frc consts -- 0.2711 0.1917 0.3726 IR Inten -- 1.7824 0.7914 0.8663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.14 0.16 -0.11 0.11 -0.13 -0.04 -0.06 2 1 -0.24 -0.15 0.12 0.21 -0.26 0.19 -0.18 0.01 -0.10 3 1 0.23 0.11 0.17 0.40 0.11 0.26 -0.26 -0.14 -0.12 4 1 0.00 -0.05 0.40 0.13 -0.40 0.16 -0.11 0.12 -0.07 5 6 0.03 0.03 -0.15 -0.05 0.04 -0.09 -0.03 -0.09 0.03 6 1 -0.04 0.20 -0.27 -0.02 0.03 -0.08 -0.10 -0.07 -0.01 7 6 -0.01 0.05 -0.01 -0.08 -0.04 -0.11 -0.02 0.03 -0.03 8 1 -0.04 0.12 0.04 -0.17 -0.09 -0.12 0.08 0.02 -0.05 9 6 -0.03 0.07 -0.05 0.03 -0.12 0.02 0.16 -0.01 -0.09 10 1 -0.16 0.17 0.06 0.08 -0.07 0.09 0.11 -0.07 -0.06 11 1 -0.02 0.06 -0.04 0.06 -0.25 0.07 0.18 0.01 -0.10 12 6 0.05 -0.07 0.03 -0.01 0.04 0.02 0.20 0.15 -0.06 13 1 0.15 -0.20 0.06 0.01 0.12 -0.01 0.27 0.34 -0.12 14 1 0.13 -0.08 -0.07 -0.14 0.07 0.09 0.10 0.17 0.14 15 1 -0.05 -0.08 0.20 0.07 0.13 -0.04 0.24 0.17 -0.11 16 8 0.26 0.00 -0.24 -0.06 0.11 -0.05 0.10 -0.13 -0.01 17 8 -0.23 0.00 0.24 0.10 0.06 0.03 0.07 -0.18 0.11 18 1 -0.05 0.06 -0.05 -0.03 0.11 0.13 -0.09 0.16 0.23 19 8 -0.05 -0.05 0.04 -0.08 -0.08 -0.07 -0.13 0.07 -0.05 20 8 0.00 -0.02 -0.06 -0.05 0.08 0.09 -0.18 0.15 0.13 13 14 15 A A A Frequencies -- 445.7135 498.8673 587.7128 Red. masses -- 4.9984 3.6510 3.6122 Frc consts -- 0.5850 0.5353 0.7351 IR Inten -- 1.6552 2.5616 7.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.11 -0.01 0.10 0.18 -0.02 0.11 0.21 0.01 2 1 0.24 0.27 -0.04 0.17 0.27 -0.04 0.22 0.32 0.00 3 1 -0.02 -0.04 -0.11 0.03 0.10 -0.07 0.16 0.17 -0.04 4 1 0.12 0.17 -0.16 0.11 0.22 -0.10 0.09 0.09 -0.06 5 6 0.14 0.01 0.18 0.07 0.11 0.01 -0.03 0.14 -0.01 6 1 0.19 0.01 0.19 0.13 0.18 0.00 0.00 0.28 -0.07 7 6 0.02 -0.09 -0.10 0.05 -0.02 -0.02 -0.04 -0.01 0.03 8 1 0.27 -0.10 -0.15 -0.08 -0.12 -0.06 -0.15 -0.02 0.05 9 6 -0.19 -0.04 -0.13 0.16 -0.10 0.15 -0.08 -0.08 -0.10 10 1 -0.08 0.14 -0.11 -0.19 -0.05 0.31 0.18 -0.24 -0.30 11 1 -0.32 -0.06 -0.13 0.39 -0.35 0.26 -0.37 0.21 -0.22 12 6 -0.13 -0.05 0.05 0.08 -0.01 0.00 -0.08 -0.01 0.01 13 1 0.00 -0.04 0.03 -0.03 -0.02 0.01 0.00 0.08 -0.03 14 1 -0.08 -0.07 0.10 0.00 0.01 -0.04 -0.17 0.01 0.12 15 1 -0.23 -0.11 0.16 0.18 0.07 -0.10 -0.05 0.02 0.00 16 8 0.23 -0.05 0.11 -0.10 -0.07 -0.04 -0.08 -0.05 -0.07 17 8 -0.05 0.07 -0.04 -0.23 -0.06 -0.07 0.11 -0.22 0.14 18 1 -0.02 0.07 0.15 -0.02 0.04 0.05 0.02 -0.03 -0.04 19 8 -0.08 -0.09 -0.15 -0.04 -0.04 -0.03 0.04 0.05 0.03 20 8 -0.08 0.10 0.10 -0.03 0.03 0.03 0.02 -0.02 -0.02 16 17 18 A A A Frequencies -- 606.6808 680.0738 812.6500 Red. masses -- 3.8166 3.6737 1.4550 Frc consts -- 0.8276 1.0011 0.5661 IR Inten -- 5.1564 9.5216 1.8114 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.00 -0.01 0.02 0.01 0.00 2 1 -0.20 -0.13 -0.01 -0.30 -0.28 0.00 -0.05 -0.02 -0.01 3 1 -0.13 0.03 0.04 -0.10 0.08 0.10 -0.02 0.02 0.02 4 1 0.06 0.33 0.08 0.09 0.37 0.19 0.03 0.10 0.03 5 6 0.18 -0.06 -0.11 0.25 -0.09 -0.16 0.02 -0.01 -0.02 6 1 0.23 -0.12 -0.05 0.27 -0.20 -0.09 0.03 -0.06 0.01 7 6 0.08 0.13 -0.14 0.11 -0.12 0.12 -0.04 0.08 -0.06 8 1 0.09 0.19 -0.11 -0.03 -0.15 0.14 -0.06 0.21 0.02 9 6 -0.02 0.22 0.13 -0.02 -0.14 -0.07 -0.03 -0.03 -0.08 10 1 0.04 0.02 0.05 0.07 -0.13 -0.16 -0.16 0.08 0.30 11 1 -0.08 0.07 0.18 -0.18 0.13 -0.18 0.51 -0.44 0.09 12 6 -0.09 -0.01 0.05 -0.02 -0.02 0.00 -0.06 -0.02 -0.01 13 1 -0.37 -0.25 0.14 0.09 0.12 -0.06 0.33 0.05 -0.06 14 1 0.20 -0.07 -0.25 -0.19 0.01 0.16 -0.07 -0.02 0.21 15 1 -0.17 -0.18 0.01 0.04 0.07 -0.02 -0.21 0.00 0.31 16 8 -0.10 -0.03 0.00 -0.08 0.05 -0.01 0.00 -0.03 0.03 17 8 0.12 -0.11 0.05 -0.04 0.06 -0.02 0.04 -0.02 -0.01 18 1 -0.05 0.08 0.04 -0.09 0.03 0.01 -0.02 0.01 -0.03 19 8 -0.08 -0.12 -0.02 -0.02 0.11 0.12 0.01 0.04 0.07 20 8 -0.05 0.03 0.02 -0.12 0.06 0.00 0.01 -0.01 -0.02 19 20 21 A A A Frequencies -- 881.2041 902.0397 939.7660 Red. masses -- 2.2657 1.9970 2.5589 Frc consts -- 1.0366 0.9574 1.3315 IR Inten -- 21.2432 0.9909 2.6133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 -0.02 -0.09 0.05 -0.09 0.02 -0.08 2 1 0.16 0.28 -0.03 0.05 0.20 -0.06 0.02 -0.28 0.07 3 1 -0.13 -0.32 -0.18 -0.23 -0.39 -0.17 0.31 0.40 0.16 4 1 -0.04 -0.10 -0.18 -0.01 0.05 -0.15 -0.15 -0.44 0.07 5 6 0.00 0.00 0.08 0.03 0.00 0.08 -0.10 0.09 -0.05 6 1 0.02 0.26 -0.05 0.12 0.16 0.03 -0.14 0.00 -0.02 7 6 0.15 -0.09 0.09 0.04 0.15 -0.11 0.25 0.05 0.00 8 1 0.39 -0.11 0.02 0.06 0.27 -0.03 0.43 0.11 0.00 9 6 -0.01 0.04 -0.03 0.05 -0.09 -0.02 0.06 -0.05 -0.04 10 1 -0.08 -0.05 0.15 0.14 -0.03 -0.17 -0.02 -0.05 -0.03 11 1 0.27 -0.07 0.02 -0.19 -0.11 -0.02 -0.01 -0.08 -0.04 12 6 -0.05 0.03 -0.02 -0.03 -0.08 0.07 -0.09 -0.03 0.05 13 1 0.19 -0.06 -0.01 -0.26 0.08 0.04 -0.09 -0.02 0.05 14 1 0.17 -0.02 0.03 -0.39 0.00 0.09 -0.14 -0.03 0.08 15 1 -0.30 -0.13 0.28 0.27 0.16 -0.25 -0.06 -0.02 0.04 16 8 -0.09 0.03 -0.16 0.00 0.03 -0.06 0.03 0.01 0.07 17 8 0.05 0.03 0.04 -0.02 0.02 0.01 -0.02 -0.05 -0.02 18 1 0.01 -0.01 0.03 -0.03 0.02 -0.02 0.00 0.00 0.03 19 8 0.00 -0.02 -0.03 0.00 0.02 0.06 0.01 -0.02 0.01 20 8 -0.03 0.03 0.01 0.00 -0.01 -0.01 -0.05 0.03 0.00 22 23 24 A A A Frequencies -- 976.5013 1034.4895 1037.6120 Red. masses -- 2.2804 1.7937 3.5307 Frc consts -- 1.2812 1.1309 2.2397 IR Inten -- 21.1046 4.8502 4.5676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.03 -0.05 -0.05 0.02 0.07 0.09 0.00 2 1 0.25 0.19 0.04 0.11 0.09 0.01 -0.09 -0.03 0.00 3 1 0.13 -0.03 -0.08 0.00 -0.14 -0.09 0.01 0.17 0.10 4 1 -0.10 -0.33 -0.16 -0.07 -0.19 -0.13 0.10 0.28 0.16 5 6 0.00 0.01 -0.03 0.06 0.05 -0.04 -0.08 -0.11 0.06 6 1 0.34 0.14 0.04 0.27 0.17 -0.01 -0.43 -0.29 0.01 7 6 0.00 -0.10 -0.14 -0.04 0.01 0.02 -0.06 0.03 0.04 8 1 -0.18 0.00 -0.03 -0.37 -0.09 0.02 0.34 0.18 0.06 9 6 -0.06 -0.01 0.00 0.06 0.06 0.05 -0.04 0.04 0.00 10 1 -0.06 0.03 0.08 0.02 0.01 -0.08 0.01 0.06 0.03 11 1 -0.25 -0.28 0.11 0.25 0.49 -0.12 0.11 -0.05 0.04 12 6 0.07 0.08 -0.01 -0.06 -0.05 -0.02 0.04 -0.05 0.02 13 1 -0.14 -0.15 0.07 0.26 0.13 -0.10 -0.08 0.12 -0.02 14 1 0.36 0.02 -0.30 -0.21 -0.02 0.28 -0.23 0.01 0.07 15 1 -0.03 -0.14 -0.07 -0.07 0.09 0.17 0.26 0.15 -0.17 16 8 0.02 -0.01 0.03 0.03 0.04 0.05 -0.03 -0.04 -0.07 17 8 0.01 -0.01 0.00 -0.02 -0.05 -0.02 0.02 0.06 0.02 18 1 -0.08 0.01 -0.04 0.02 -0.05 0.01 0.02 -0.11 0.01 19 8 0.10 0.02 0.15 0.08 -0.07 -0.02 0.24 -0.14 0.00 20 8 -0.11 0.05 -0.04 -0.07 0.04 -0.02 -0.18 0.10 -0.07 25 26 27 A A A Frequencies -- 1074.4084 1091.8045 1129.2330 Red. masses -- 1.9906 4.4605 2.6215 Frc consts -- 1.3539 3.1328 1.9695 IR Inten -- 9.4034 9.7518 15.4467 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.01 0.06 0.02 0.01 0.09 0.02 2 1 -0.30 -0.12 -0.10 0.15 0.07 0.06 0.14 0.13 0.05 3 1 -0.31 -0.21 0.01 0.12 0.08 0.01 0.13 0.15 0.04 4 1 0.14 0.41 0.10 -0.03 -0.12 0.00 0.01 -0.01 0.03 5 6 -0.05 0.08 0.03 0.02 -0.15 0.06 -0.05 -0.17 0.05 6 1 -0.25 -0.01 -0.01 0.11 -0.18 0.10 0.00 -0.34 0.14 7 6 0.01 0.04 0.02 -0.01 -0.05 -0.01 -0.06 -0.07 -0.09 8 1 -0.18 -0.02 0.03 0.41 0.03 -0.03 -0.02 -0.05 -0.08 9 6 0.05 -0.09 -0.02 -0.11 0.06 0.02 0.22 0.01 -0.05 10 1 -0.04 -0.08 -0.04 -0.41 0.19 0.06 0.24 -0.07 -0.38 11 1 -0.17 -0.09 -0.03 0.06 -0.16 0.12 0.34 0.27 -0.16 12 6 -0.03 0.09 0.00 0.08 -0.06 -0.02 -0.13 0.05 0.08 13 1 -0.03 -0.21 0.08 0.08 0.17 -0.09 -0.21 -0.17 0.15 14 1 0.34 0.00 -0.16 -0.16 0.00 0.04 0.10 0.00 -0.02 15 1 -0.28 -0.22 0.13 0.29 0.18 -0.16 -0.26 -0.15 0.13 16 8 0.04 0.11 0.03 0.03 0.33 -0.02 0.01 0.04 -0.05 17 8 -0.03 -0.09 -0.03 -0.03 -0.25 -0.07 -0.04 0.01 -0.01 18 1 0.03 -0.04 0.01 -0.04 0.02 -0.03 -0.05 0.05 -0.03 19 8 0.06 -0.03 -0.01 -0.03 0.03 0.02 -0.01 0.04 0.05 20 8 -0.04 0.02 -0.02 0.03 -0.02 0.01 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1147.9143 1175.3154 1190.0897 Red. masses -- 1.9752 1.3175 2.4811 Frc consts -- 1.5335 1.0723 2.0704 IR Inten -- 0.8479 13.0233 7.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 0.02 0.06 -0.07 0.07 0.06 2 1 -0.01 0.06 -0.01 0.08 0.22 0.00 0.33 0.27 0.10 3 1 -0.02 0.03 0.03 -0.03 -0.11 -0.06 0.21 0.01 -0.10 4 1 0.04 0.11 0.03 0.02 0.07 -0.10 -0.11 -0.23 -0.15 5 6 -0.08 -0.05 0.03 -0.04 -0.04 -0.08 0.07 -0.13 -0.07 6 1 -0.10 -0.20 0.09 -0.08 -0.09 -0.06 0.01 -0.20 -0.07 7 6 0.09 0.04 -0.13 0.03 0.00 0.01 -0.04 0.18 0.13 8 1 0.01 -0.12 -0.20 -0.09 0.01 0.04 0.02 0.35 0.22 9 6 -0.02 -0.05 0.15 0.04 0.00 -0.08 0.00 -0.14 0.04 10 1 0.02 -0.16 0.18 -0.29 -0.05 0.75 0.11 -0.10 -0.12 11 1 -0.43 0.36 -0.02 -0.13 0.31 -0.20 -0.28 -0.17 0.05 12 6 0.00 -0.02 -0.13 0.00 -0.01 0.05 0.00 0.06 -0.05 13 1 0.49 0.11 -0.20 -0.17 -0.02 0.07 0.11 -0.14 0.00 14 1 0.04 -0.03 0.19 -0.07 0.00 -0.04 0.22 0.01 -0.04 15 1 -0.13 0.06 0.23 0.07 -0.02 -0.10 -0.19 -0.13 0.11 16 8 0.01 -0.01 -0.03 0.01 0.00 0.03 0.00 0.02 0.01 17 8 0.00 0.03 0.00 0.02 0.00 -0.02 -0.02 0.01 -0.01 18 1 -0.06 0.05 -0.03 0.01 0.00 0.01 0.13 -0.09 0.06 19 8 -0.02 0.01 0.06 -0.01 0.00 -0.01 0.00 -0.04 -0.08 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1202.0347 1265.6844 1345.9264 Red. masses -- 2.0118 1.3977 1.2656 Frc consts -- 1.7126 1.3192 1.3508 IR Inten -- 16.9538 16.0807 8.4790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.12 0.01 -0.02 0.01 0.04 -0.01 -0.02 2 1 -0.05 -0.39 0.05 -0.05 0.01 -0.03 -0.06 0.01 -0.06 3 1 0.12 0.26 0.11 -0.01 -0.05 -0.01 -0.05 0.09 0.10 4 1 -0.07 -0.23 0.19 0.02 0.07 -0.04 0.06 0.14 0.07 5 6 0.12 0.03 0.18 0.01 0.04 -0.06 -0.10 -0.04 0.00 6 1 0.24 0.05 0.22 0.03 0.28 -0.18 0.49 0.20 0.13 7 6 -0.09 0.04 0.00 -0.13 -0.05 -0.02 0.04 -0.05 -0.01 8 1 -0.04 0.09 0.02 0.84 0.24 -0.04 -0.11 0.59 0.42 9 6 0.04 -0.05 -0.02 0.05 -0.03 0.04 -0.03 -0.02 0.03 10 1 -0.15 -0.12 0.51 0.07 -0.03 0.09 0.00 -0.05 -0.03 11 1 -0.21 0.25 -0.14 -0.08 0.18 -0.04 0.13 0.14 -0.03 12 6 0.00 0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 13 1 -0.03 -0.07 0.04 0.06 -0.04 -0.01 0.06 0.00 0.00 14 1 0.06 0.01 -0.03 0.06 0.00 0.03 0.07 -0.01 -0.04 15 1 -0.06 -0.07 0.01 -0.05 0.00 0.05 0.05 0.02 -0.06 16 8 -0.03 0.01 -0.09 0.00 0.00 0.04 0.01 0.00 0.00 17 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 18 1 0.00 0.00 0.00 -0.05 0.03 -0.03 0.16 -0.11 0.08 19 8 0.02 -0.01 0.00 0.01 0.01 0.02 -0.02 0.01 -0.03 20 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1361.2068 1366.8855 1380.1190 Red. masses -- 1.4950 1.3102 1.2615 Frc consts -- 1.6321 1.4423 1.4157 IR Inten -- 12.5726 5.7283 2.9847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.01 2 1 -0.01 0.04 -0.02 0.10 0.00 -0.01 -0.01 0.08 -0.06 3 1 0.00 0.01 0.02 0.08 0.16 0.09 -0.01 0.08 0.09 4 1 0.01 0.03 -0.02 0.03 0.14 0.15 0.04 0.13 0.03 5 6 -0.03 0.01 -0.02 -0.01 -0.14 0.03 -0.08 -0.01 -0.03 6 1 0.28 -0.10 0.16 -0.08 0.77 -0.45 0.55 0.01 0.22 7 6 0.01 0.10 0.01 0.02 0.05 0.00 -0.03 0.05 0.06 8 1 0.20 -0.32 -0.29 -0.14 -0.21 -0.13 0.15 -0.35 -0.21 9 6 -0.12 -0.11 0.01 0.00 -0.01 -0.01 0.05 0.04 -0.03 10 1 -0.01 -0.04 -0.06 -0.02 0.03 0.00 0.00 0.05 0.03 11 1 0.55 0.38 -0.17 0.02 0.01 -0.02 -0.24 -0.23 0.08 12 6 0.03 0.05 0.04 0.00 0.01 0.00 0.03 0.00 -0.04 13 1 0.01 -0.06 0.07 -0.02 -0.01 0.01 -0.19 -0.06 0.01 14 1 0.10 0.03 -0.21 -0.01 0.01 -0.02 -0.22 0.04 0.19 15 1 0.07 -0.11 -0.21 -0.02 -0.03 0.00 -0.13 -0.06 0.18 16 8 0.01 -0.01 -0.01 0.00 0.01 0.04 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 -0.07 0.05 -0.03 -0.04 0.03 -0.02 0.24 -0.16 0.11 19 8 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 37 38 39 A A A Frequencies -- 1405.1226 1411.6462 1425.9982 Red. masses -- 1.1587 1.3050 1.3443 Frc consts -- 1.3479 1.5322 1.6106 IR Inten -- 62.3916 5.8243 9.6784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.01 -0.03 -0.01 -0.08 -0.13 -0.01 2 1 -0.02 -0.08 0.04 0.07 0.10 -0.03 0.31 0.43 -0.11 3 1 -0.02 -0.06 -0.07 0.06 0.08 0.07 0.38 0.33 0.26 4 1 -0.02 -0.09 -0.02 0.01 0.12 0.02 0.02 0.51 0.02 5 6 0.03 0.00 0.01 -0.01 0.00 -0.01 0.04 0.05 0.01 6 1 -0.22 0.02 -0.10 0.14 -0.02 0.07 -0.19 -0.14 0.01 7 6 -0.01 -0.01 -0.04 -0.02 0.02 0.03 0.00 -0.02 -0.02 8 1 0.02 -0.05 -0.07 0.02 -0.17 -0.09 -0.01 0.07 0.04 9 6 -0.02 -0.01 0.01 0.05 0.03 -0.03 -0.02 0.00 0.01 10 1 0.00 0.01 0.00 0.01 0.04 0.04 -0.01 -0.03 -0.01 11 1 0.09 0.09 -0.03 -0.17 -0.16 0.04 0.06 0.06 -0.01 12 6 -0.01 0.01 0.01 -0.13 -0.03 0.05 0.02 0.00 -0.01 13 1 0.05 -0.07 0.02 0.47 0.13 -0.05 -0.07 -0.01 0.01 14 1 0.06 -0.01 0.03 0.48 -0.14 -0.18 -0.08 0.02 0.02 15 1 0.05 0.01 -0.10 0.29 0.29 -0.33 -0.04 -0.05 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.72 -0.49 0.32 0.03 -0.03 0.01 0.07 -0.05 0.03 19 8 -0.05 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.3133 1490.5608 1503.2757 Red. masses -- 1.0443 1.0465 1.0475 Frc consts -- 1.3666 1.3699 1.3947 IR Inten -- 2.6725 11.5181 3.4259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.02 0.01 -0.03 2 1 -0.02 -0.33 0.15 -0.03 -0.30 0.13 0.45 -0.12 0.17 3 1 0.41 -0.13 -0.27 0.38 -0.12 -0.24 -0.14 -0.19 -0.16 4 1 0.02 0.30 -0.25 0.02 0.27 -0.24 0.01 0.11 0.46 5 6 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 6 1 0.05 0.04 0.03 0.05 0.04 0.03 0.02 -0.04 0.02 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.05 0.01 -0.01 9 6 -0.02 -0.01 -0.01 0.02 0.02 0.01 0.00 -0.01 0.00 10 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 11 1 0.06 0.03 -0.03 -0.07 -0.04 0.03 0.02 0.02 -0.01 12 6 0.00 -0.01 -0.03 0.00 0.00 0.04 0.01 -0.03 0.01 13 1 -0.28 -0.12 0.04 0.28 0.19 -0.06 -0.19 0.42 -0.10 14 1 0.31 -0.07 0.29 -0.33 0.07 -0.36 0.10 -0.03 -0.30 15 1 0.13 0.35 0.15 -0.14 -0.36 -0.13 -0.06 0.12 0.30 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 -0.03 0.01 -0.02 0.03 -0.01 0.02 0.06 -0.05 0.02 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 -- 1504.7703 1589.8271 3025.9673 Red. masses -- 1.0497 1.0572 1.0460 Frc consts -- 1.4004 1.5744 5.6433 IR Inten -- 6.9016 16.9124 21.7741 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.40 0.13 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.08 0.18 0.17 0.01 0.01 0.00 0.00 0.00 0.00 4 1 -0.01 -0.13 -0.39 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.04 -0.03 0.00 -0.02 0.01 -0.01 0.02 0.03 7 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 0.01 8 1 -0.01 -0.02 -0.02 -0.02 0.01 0.02 -0.03 0.08 -0.13 9 6 0.00 -0.02 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 10 1 -0.02 -0.07 -0.01 0.31 0.92 0.13 0.01 0.00 0.00 11 1 0.02 0.02 -0.02 -0.05 0.10 -0.05 0.00 0.00 0.00 12 6 0.01 -0.04 0.01 0.00 0.01 0.00 -0.06 0.02 0.00 13 1 -0.22 0.47 -0.11 -0.02 0.04 -0.01 -0.04 -0.10 -0.36 14 1 0.13 -0.04 -0.33 0.02 0.00 -0.04 0.05 0.32 0.00 15 1 -0.06 0.14 0.33 -0.04 0.00 0.06 0.65 -0.41 0.35 16 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 0.06 -0.05 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 -- 3028.4647 3048.7979 3071.8004 Red. masses -- 1.0822 1.0840 1.0365 Frc consts -- 5.8478 5.9368 5.7624 IR Inten -- 4.4514 26.6174 16.2888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.04 0.00 2 1 0.00 0.00 0.01 0.01 0.00 -0.01 -0.14 0.17 0.44 3 1 0.00 0.01 -0.01 -0.02 0.05 -0.06 -0.16 0.43 -0.45 4 1 0.00 0.00 0.00 0.08 -0.02 0.00 0.57 -0.09 -0.01 5 6 -0.01 0.01 0.02 0.03 -0.03 -0.07 0.00 0.00 0.01 6 1 0.08 -0.10 -0.21 -0.34 0.40 0.80 0.03 -0.04 -0.07 7 6 -0.01 0.04 -0.07 0.00 0.01 -0.02 0.00 0.00 0.00 8 1 0.16 -0.49 0.79 0.04 -0.13 0.20 -0.01 0.02 -0.03 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 -0.06 0.00 -0.02 -0.04 0.00 0.00 0.01 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3102.0527 3116.3037 3138.4286 Red. masses -- 1.0892 1.0868 1.1008 Frc consts -- 6.1755 6.2181 6.3881 IR Inten -- 8.6868 10.8331 18.6254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.01 -0.04 0.06 0.00 -0.01 0.02 9 6 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.01 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 -0.07 -0.18 -0.01 0.34 0.85 -0.01 0.12 0.30 12 6 -0.02 0.04 -0.07 0.00 0.03 0.00 -0.02 -0.07 -0.05 13 1 0.06 0.21 0.66 -0.01 -0.02 -0.07 0.05 0.16 0.58 14 1 -0.11 -0.49 -0.03 -0.07 -0.35 -0.01 0.14 0.70 0.01 15 1 0.37 -0.22 0.19 0.09 -0.05 0.05 0.00 -0.02 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3147.3176 3165.5246 3831.2949 Red. masses -- 1.1022 1.1028 1.0683 Frc consts -- 6.4325 6.5111 9.2389 IR Inten -- 12.4804 9.2020 33.1739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.05 0.05 -0.02 -0.07 0.00 0.00 0.00 2 1 -0.07 0.08 0.16 -0.23 0.31 0.76 0.00 0.00 0.00 3 1 0.17 -0.49 0.51 0.06 -0.14 0.13 0.00 0.00 0.00 4 1 0.65 -0.09 -0.02 -0.47 0.07 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.44 -0.62 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 -0.04 -0.03 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 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 -- 913.930971235.347171903.34808 X 0.97813 0.20745 -0.01479 Y -0.20743 0.97825 0.00286 Z 0.01507 0.00027 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09477 0.07011 0.04551 Rotational constants (GHZ): 1.97470 1.46092 0.94819 1 imaginary frequencies ignored. Zero-point vibrational energy 418517.1 (Joules/Mol) 100.02800 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.15 165.97 190.74 230.97 288.41 (Kelvin) 298.70 324.80 390.08 423.44 464.87 511.46 641.28 717.76 845.59 872.88 978.47 1169.22 1267.85 1297.83 1352.11 1404.97 1488.40 1492.89 1545.83 1570.86 1624.71 1651.59 1691.01 1712.27 1729.46 1821.04 1936.49 1958.47 1966.64 1985.68 2021.66 2031.04 2051.69 2144.23 2144.58 2162.88 2165.03 2287.40 4353.69 4357.28 4386.53 4419.63 4463.16 4483.66 4515.49 4528.28 4554.48 5512.37 Zero-point correction= 0.159405 (Hartree/Particle) Thermal correction to Energy= 0.169848 Thermal correction to Enthalpy= 0.170792 Thermal correction to Gibbs Free Energy= 0.123169 Sum of electronic and zero-point Energies= -497.656826 Sum of electronic and thermal Energies= -497.646383 Sum of electronic and thermal Enthalpies= -497.645439 Sum of electronic and thermal Free Energies= -497.693062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.581 37.540 100.231 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.154 Vibrational 104.804 31.579 29.086 Vibration 1 0.596 1.976 4.705 Vibration 2 0.608 1.937 3.177 Vibration 3 0.613 1.921 2.908 Vibration 4 0.622 1.891 2.544 Vibration 5 0.638 1.839 2.129 Vibration 6 0.641 1.829 2.065 Vibration 7 0.650 1.802 1.913 Vibration 8 0.675 1.726 1.589 Vibration 9 0.689 1.684 1.449 Vibration 10 0.708 1.629 1.294 Vibration 11 0.731 1.564 1.142 Vibration 12 0.805 1.370 0.809 Vibration 13 0.854 1.253 0.661 Vibration 14 0.945 1.058 0.471 Vibration 15 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.221966D-56 -56.653713 -130.449995 Total V=0 0.464761D+17 16.667230 38.377715 Vib (Bot) 0.342789D-70 -70.464973 -162.251595 Vib (Bot) 1 0.390468D+01 0.591585 1.362175 Vib (Bot) 2 0.177343D+01 0.248815 0.572917 Vib (Bot) 3 0.153680D+01 0.186618 0.429704 Vib (Bot) 4 0.125913D+01 0.100072 0.230424 Vib (Bot) 5 0.994539D+00 -0.002378 -0.005476 Vib (Bot) 6 0.957605D+00 -0.018813 -0.043319 Vib (Bot) 7 0.874083D+00 -0.058448 -0.134580 Vib (Bot) 8 0.712430D+00 -0.147258 -0.339073 Vib (Bot) 9 0.648237D+00 -0.188267 -0.433500 Vib (Bot) 10 0.580719D+00 -0.236034 -0.543489 Vib (Bot) 11 0.517160D+00 -0.286375 -0.659403 Vib (Bot) 12 0.386083D+00 -0.413319 -0.951703 Vib (Bot) 13 0.329784D+00 -0.481771 -1.109318 Vib (Bot) 14 0.257274D+00 -0.589603 -1.357612 Vib (Bot) 15 0.244433D+00 -0.611840 -1.408814 Vib (V=0) 0.717745D+03 2.855970 6.576115 Vib (V=0) 1 0.443656D+01 0.647046 1.489879 Vib (V=0) 2 0.234257D+01 0.369693 0.851249 Vib (V=0) 3 0.211609D+01 0.325535 0.749572 Vib (V=0) 4 0.185478D+01 0.268291 0.617764 Vib (V=0) 5 0.161315D+01 0.207675 0.478190 Vib (V=0) 6 0.158028D+01 0.198734 0.457603 Vib (V=0) 7 0.150699D+01 0.178109 0.410111 Vib (V=0) 8 0.137038D+01 0.136840 0.315086 Vib (V=0) 9 0.131866D+01 0.120134 0.276619 Vib (V=0) 10 0.126631D+01 0.102541 0.236109 Vib (V=0) 11 0.121934D+01 0.086126 0.198312 Vib (V=0) 12 0.113171D+01 0.053736 0.123732 Vib (V=0) 13 0.109896D+01 0.040983 0.094367 Vib (V=0) 14 0.106231D+01 0.026250 0.060444 Vib (V=0) 15 0.105655D+01 0.023890 0.055009 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.524755D+06 5.719957 13.170687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000780 0.000001016 -0.000000936 2 1 -0.000000631 0.000001122 -0.000001159 3 1 -0.000001226 0.000000502 -0.000001061 4 1 -0.000000734 0.000001473 -0.000001222 5 6 -0.000000377 0.000000123 -0.000000323 6 1 -0.000000025 0.000000406 -0.000000164 7 6 -0.000000230 -0.000000555 0.000000683 8 1 -0.000000440 -0.000001002 -0.000000377 9 6 0.000000828 -0.000000588 0.000000109 10 1 0.000000451 0.000000182 0.000000428 11 1 0.000000081 -0.000000703 0.000000679 12 6 0.000000700 -0.000000613 0.000001069 13 1 0.000000938 -0.000000430 0.000000924 14 1 0.000001096 -0.000000701 0.000001606 15 1 0.000000310 -0.000000927 0.000000373 16 8 0.000000879 0.000001139 -0.000000001 17 8 0.000000846 0.000001152 0.000000540 18 1 -0.000000215 -0.000002425 -0.000000789 19 8 -0.000001517 0.000000888 -0.000000993 20 8 0.000000047 -0.000000059 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002971 RMS 0.000000612 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17566 0.00139 0.00209 0.00214 0.00409 Eigenvalues --- 0.01093 0.01380 0.02542 0.03146 0.03965 Eigenvalues --- 0.04422 0.04446 0.04834 0.05646 0.05728 Eigenvalues --- 0.05853 0.06363 0.06542 0.07648 0.10030 Eigenvalues --- 0.11678 0.11979 0.12610 0.14046 0.14749 Eigenvalues --- 0.15005 0.15212 0.17139 0.19100 0.19368 Eigenvalues --- 0.19524 0.24884 0.25927 0.27322 0.27483 Eigenvalues --- 0.29546 0.30144 0.31824 0.32147 0.32806 Eigenvalues --- 0.33220 0.34186 0.34350 0.34426 0.34545 Eigenvalues --- 0.34851 0.34871 0.35285 0.35478 0.43683 Eigenvalues --- 0.52645 0.54923 0.75070 1.70111 Eigenvectors required to have negative eigenvalues: R13 R17 A12 D27 A14 1 0.94818 -0.17090 -0.08441 -0.06703 -0.06286 D31 D35 D22 D24 R12 1 0.05939 -0.05782 0.05594 0.05541 0.05170 Angle between quadratic step and forces= 58.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026549 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R4 2.85750 0.00000 0.00000 0.00000 0.00000 2.85751 R5 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R6 2.92725 0.00000 0.00000 0.00000 0.00000 2.92725 R7 2.67487 0.00000 0.00000 0.00000 0.00000 2.67487 R8 2.06988 0.00000 0.00000 0.00000 0.00000 2.06988 R9 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R10 2.67672 0.00000 0.00000 -0.00001 -0.00001 2.67671 R11 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 R12 2.83778 0.00000 0.00000 0.00000 0.00000 2.83777 R13 2.24110 0.00000 0.00000 0.00003 0.00003 2.24113 R14 2.05933 0.00000 0.00000 -0.00001 -0.00001 2.05932 R15 2.05741 0.00000 0.00000 0.00000 0.00000 2.05742 R16 2.06834 0.00000 0.00000 -0.00001 -0.00001 2.06833 R17 2.62206 0.00000 0.00000 0.00000 0.00000 2.62206 R18 1.81895 0.00000 0.00000 -0.00001 -0.00001 1.81894 R19 2.69283 0.00000 0.00000 0.00004 0.00004 2.69287 A1 1.88926 0.00000 0.00000 0.00000 0.00000 1.88926 A2 1.90717 0.00000 0.00000 0.00000 0.00000 1.90716 A3 1.93437 0.00000 0.00000 0.00000 0.00000 1.93437 A4 1.89879 0.00000 0.00000 0.00000 0.00000 1.89879 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91620 A6 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A7 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A8 1.99082 0.00000 0.00000 0.00001 0.00001 1.99082 A9 1.88288 0.00000 0.00000 0.00000 0.00000 1.88287 A10 1.86568 0.00000 0.00000 0.00000 0.00000 1.86567 A11 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A12 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A13 1.86226 0.00000 0.00000 -0.00001 -0.00001 1.86225 A14 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A15 1.86299 0.00000 0.00000 -0.00001 -0.00001 1.86298 A16 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A17 1.88652 0.00000 0.00000 -0.00001 -0.00001 1.88651 A18 1.98602 0.00000 0.00000 0.00003 0.00003 1.98605 A19 1.95870 0.00000 0.00000 -0.00002 -0.00002 1.95868 A20 2.09599 0.00000 0.00000 0.00002 0.00002 2.09601 A21 1.99771 0.00000 0.00000 0.00000 0.00000 1.99771 A22 1.93941 0.00000 0.00000 0.00000 0.00000 1.93941 A23 1.93052 0.00000 0.00000 -0.00002 -0.00002 1.93050 A24 1.93747 0.00000 0.00000 0.00000 0.00000 1.93747 A25 1.88567 0.00000 0.00000 0.00002 0.00002 1.88569 A26 1.89470 0.00000 0.00000 -0.00003 -0.00003 1.89467 A27 1.87394 0.00000 0.00000 0.00003 0.00003 1.87398 A28 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A29 1.75324 0.00000 0.00000 -0.00001 -0.00001 1.75323 A30 1.88113 0.00000 0.00000 -0.00007 -0.00007 1.88107 A31 1.77187 0.00000 0.00000 -0.00005 -0.00005 1.77183 D1 3.03540 0.00000 0.00000 -0.00002 -0.00002 3.03538 D2 -1.13942 0.00000 0.00000 -0.00002 -0.00002 -1.13945 D3 0.96646 0.00000 0.00000 -0.00002 -0.00002 0.96644 D4 -1.16152 0.00000 0.00000 -0.00002 -0.00002 -1.16154 D5 0.94685 0.00000 0.00000 -0.00002 -0.00002 0.94682 D6 3.05273 0.00000 0.00000 -0.00002 -0.00002 3.05271 D7 0.92598 0.00000 0.00000 -0.00002 -0.00002 0.92596 D8 3.03435 0.00000 0.00000 -0.00002 -0.00002 3.03433 D9 -1.14295 0.00000 0.00000 -0.00002 -0.00002 -1.14297 D10 -1.18254 0.00000 0.00000 -0.00004 -0.00004 -1.18257 D11 3.00202 0.00000 0.00000 -0.00003 -0.00003 3.00200 D12 0.83139 0.00000 0.00000 -0.00005 -0.00005 0.83134 D13 0.96501 0.00000 0.00000 -0.00004 -0.00004 0.96497 D14 -1.13362 0.00000 0.00000 -0.00002 -0.00002 -1.13364 D15 2.97894 0.00000 0.00000 -0.00005 -0.00005 2.97888 D16 3.00116 0.00000 0.00000 -0.00004 -0.00004 3.00112 D17 0.90253 0.00000 0.00000 -0.00003 -0.00003 0.90251 D18 -1.26810 0.00000 0.00000 -0.00005 -0.00005 -1.26816 D19 2.89632 0.00000 0.00000 -0.00001 -0.00001 2.89630 D20 0.79826 0.00000 0.00000 -0.00001 -0.00001 0.79825 D21 -1.22157 0.00000 0.00000 -0.00001 -0.00001 -1.22158 D22 1.47427 0.00000 0.00000 0.00002 0.00002 1.47430 D23 -2.38436 0.00000 0.00000 0.00003 0.00003 -2.38433 D24 -0.58494 0.00000 0.00000 0.00004 0.00004 -0.58490 D25 1.83960 0.00000 0.00000 0.00005 0.00005 1.83965 D26 -2.71017 0.00000 0.00000 0.00003 0.00003 -2.71014 D27 -0.28562 0.00000 0.00000 0.00004 0.00004 -0.28559 D28 -2.70333 0.00000 0.00000 0.00001 0.00001 -2.70332 D29 -0.70576 0.00000 0.00000 -0.00001 -0.00001 -0.70577 D30 1.44207 0.00000 0.00000 -0.00001 -0.00001 1.44207 D31 0.86124 0.00000 0.00000 -0.00002 -0.00002 0.86122 D32 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95560 D33 -1.24919 0.00000 0.00000 0.00002 0.00002 -1.24917 D34 -3.01230 0.00000 0.00000 -0.00002 -0.00002 -3.01232 D35 -0.91794 0.00000 0.00000 -0.00001 -0.00001 -0.91795 D36 1.16045 0.00000 0.00000 0.00002 0.00002 1.16048 D37 0.90904 0.00000 0.00000 0.00001 0.00001 0.90906 D38 -1.99123 0.00000 0.00000 -0.00153 -0.00153 -1.99277 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001847 0.001800 NO RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.325538D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5121 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.549 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4155 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5139 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4165 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5017 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1859 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3875 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.425 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2469 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2727 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8311 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7924 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7898 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.864 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9715 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.0654 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.8809 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8953 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3429 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.5361 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.6999 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.758 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.7416 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4417 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.0895 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.7907 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.2252 -DE/DX = 0.0 ! ! A20 A(7,9,12) 120.0913 -DE/DX = 0.0 ! ! A21 A(11,9,12) 114.4606 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.12 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.6104 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.0087 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.041 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.5582 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.369 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.0663 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.453 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.781 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.5209 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 173.9157 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -65.2841 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.3743 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.55 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 54.2503 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 174.9086 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.055 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 173.8552 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.4864 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -67.7543 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 172.0033 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 47.6352 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.291 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -64.9514 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 170.6804 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 171.9536 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.7112 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -72.6569 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 165.9468 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 45.7372 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.9909 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) 84.4697 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -136.6139 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) -33.5148 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 105.4016 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -155.2814 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -16.3651 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -154.8895 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -40.4369 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 82.6246 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 49.3455 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 169.3436 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -71.5733 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -172.592 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -52.594 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 66.4891 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 52.0844 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 3 hours 37 minutes 32.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 13:09:58 2017.