Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148185/Gau-46328.inp" -scrdir="/scratch/8148185/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 46333. 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 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-1ts28.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 0.76828 -1.46542 1.47281 1 0.26987 -1.25023 2.42511 1 0.96566 -2.54097 1.42205 1 1.72899 -0.94503 1.45271 6 -0.1336 -1.0571 0.31037 1 -1.08253 -1.59914 0.36715 6 -0.46327 0.46875 0.27544 1 -0.64525 0.80338 1.3086 6 0.61871 1.30669 -0.37978 1 0.26078 1.82833 -1.27115 1 1.36381 0.27158 -0.9763 6 1.55098 2.1018 0.50143 1 1.99658 1.48714 1.29164 1 2.3628 2.54776 -0.08295 1 1.00839 2.92499 0.99352 8 0.37651 -1.44418 -0.96969 8 1.64943 -0.83542 -1.15414 1 -3.20667 -0.31114 -0.56432 8 -1.63903 0.73986 -0.49904 8 -2.77054 0.12162 0.19191 Add virtual bond connecting atoms O17 and H11 Dist= 2.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5269 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0943 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5614 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4313 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1011 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5173 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4338 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5093 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.157 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0958 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1019 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.423 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9744 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4628 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.369 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7975 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8974 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9691 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5087 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.2056 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.8917 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.7699 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 113.4561 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.5842 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 102.7969 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.633 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.1116 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.5019 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.7157 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8051 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.29 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.3054 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.4705 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.6398 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.2765 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 112.1303 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.153 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.4966 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.1647 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.2915 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.4036 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.6046 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.704 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.4128 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.6341 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.8098 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 61.8817 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -173.2515 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.1233 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -179.1853 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -54.3184 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -180.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -59.3085 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 65.5583 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -40.5701 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 82.7789 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -159.6266 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 81.4071 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -155.2439 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -37.6494 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -167.9793 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -44.6303 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 72.9642 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -59.4224 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -178.0356 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 68.1656 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 118.2667 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -102.9377 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -119.8721 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 18.9235 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -3.5542 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 135.2413 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 65.2606 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -53.69 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -171.7465 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 50.9883 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 172.2007 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -68.6539 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -171.3251 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -50.1126 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 69.0327 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) -54.839 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -133.8949 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 0.768277 -1.465415 1.472805 2 1 0 0.269874 -1.250231 2.425105 3 1 0 0.965664 -2.540971 1.422051 4 1 0 1.728986 -0.945030 1.452705 5 6 0 -0.133595 -1.057102 0.310374 6 1 0 -1.082528 -1.599138 0.367149 7 6 0 -0.463268 0.468746 0.275436 8 1 0 -0.645246 0.803383 1.308600 9 6 0 0.618709 1.306689 -0.379776 10 1 0 0.260784 1.828330 -1.271149 11 1 0 1.363807 0.271577 -0.976295 12 6 0 1.550977 2.101803 0.501427 13 1 0 1.996582 1.487140 1.291642 14 1 0 2.362803 2.547755 -0.082947 15 1 0 1.008389 2.924989 0.993517 16 8 0 0.376509 -1.444175 -0.969691 17 8 0 1.649428 -0.835419 -1.154136 18 1 0 -3.206674 -0.311144 -0.564315 19 8 0 -1.639031 0.739855 -0.499036 20 8 0 -2.770536 0.121615 0.191905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096168 0.000000 3 H 1.094696 1.776584 0.000000 4 H 1.092779 1.779808 1.769358 0.000000 5 C 1.526872 2.161521 2.155473 2.187850 0.000000 6 H 2.160055 2.487149 2.488967 3.083975 1.094304 7 C 2.586769 2.848413 3.523488 2.861940 1.561447 8 H 2.678144 2.510251 3.713840 2.952066 2.172475 9 C 3.337512 3.811415 4.262798 3.108205 2.574835 10 H 4.316896 4.810396 5.180827 4.155301 3.313981 11 H 3.061027 3.883569 3.717662 2.741082 2.379731 12 C 3.779053 4.071596 4.769223 3.196844 3.585103 13 H 3.202988 3.429207 4.159985 2.452142 3.460305 14 H 4.590034 5.009528 5.487454 3.867751 4.402465 15 H 4.423010 4.475188 5.482899 3.963226 4.198555 16 O 2.473807 3.402003 2.696386 2.818926 1.431292 17 O 2.841503 3.858264 3.164361 2.610357 2.317996 18 H 4.613289 4.680267 5.130905 5.369443 3.281059 19 O 3.813988 4.019323 4.608561 4.241659 2.480028 20 O 4.084430 4.014130 4.749928 4.793021 2.890825 6 7 8 9 10 6 H 0.000000 7 C 2.160564 0.000000 8 H 2.617184 1.101147 0.000000 9 C 3.449048 1.517276 2.168297 0.000000 10 H 4.029398 2.182807 2.920019 1.093053 0.000000 11 H 3.359906 2.223490 3.088666 1.408000 1.930564 12 C 4.544265 2.602908 2.675971 1.509254 2.209392 13 H 4.456537 2.849678 2.728931 2.173645 3.114049 14 H 5.410140 3.526669 3.745343 2.161068 2.519500 15 H 5.023146 2.952041 2.708320 2.157934 2.624935 16 O 1.984929 2.432043 3.359481 2.823812 3.288398 17 O 3.218875 2.864962 3.743831 2.500128 3.006257 18 H 2.653027 2.973161 3.363167 4.157523 4.135242 19 O 2.555555 1.433780 2.063781 2.330861 2.321688 20 O 2.416831 2.334730 2.495731 3.635684 3.773898 11 12 13 14 15 11 H 0.000000 12 C 2.359750 0.000000 13 H 2.649818 1.095817 0.000000 14 H 2.641411 1.095184 1.774406 0.000000 15 H 3.323714 1.101903 1.769976 1.770739 0.000000 16 O 1.979547 4.014664 4.041147 4.546117 4.831465 17 O 1.156999 3.373108 3.390668 3.619698 4.377672 18 H 4.625861 5.439978 5.809671 6.278861 5.537703 19 O 3.076377 3.609983 4.121000 4.410930 3.743175 20 O 4.298834 4.763656 5.079320 5.684441 4.773024 16 17 18 19 20 16 O 0.000000 17 O 1.422999 0.000000 18 H 3.779853 4.919805 0.000000 19 O 3.008971 3.704674 1.888482 0.000000 20 O 3.702012 4.718455 0.974354 1.462848 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 0.768277 -1.465415 1.472805 2 1 0 0.269874 -1.250231 2.425105 3 1 0 0.965664 -2.540971 1.422051 4 1 0 1.728986 -0.945030 1.452705 5 6 0 -0.133595 -1.057102 0.310374 6 1 0 -1.082528 -1.599138 0.367149 7 6 0 -0.463268 0.468746 0.275436 8 1 0 -0.645246 0.803383 1.308600 9 6 0 0.618709 1.306689 -0.379776 10 1 0 0.260784 1.828330 -1.271149 11 1 0 1.363807 0.271577 -0.976295 12 6 0 1.550977 2.101803 0.501427 13 1 0 1.996582 1.487140 1.291642 14 1 0 2.362803 2.547755 -0.082947 15 1 0 1.008389 2.924989 0.993517 16 8 0 0.376509 -1.444175 -0.969691 17 8 0 1.649428 -0.835419 -1.154136 18 1 0 -3.206674 -0.311144 -0.564315 19 8 0 -1.639031 0.739855 -0.499036 20 8 0 -2.770536 0.121615 0.191905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7351362 1.3459287 1.0406503 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 510.0573443594 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 = 510.0451164967 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 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) = -497.815478544 A.U. after 18 cycles NFock= 18 Conv=0.90D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.78570872D+02 **** Warning!!: The largest beta MO coefficient is 0.78645913D+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= 2.09D-01 7.76D-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= 8.23D-03 1.59D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.51D-04 2.65D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.56D-06 3.13D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.27D-08 3.74D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-09 4.19D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-11 5.35D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D-13 3.41D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-14 9.06D-09. 17 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.45D-14 8.76D-09. 11 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 8.16D-15 5.16D-09. 11 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-14 5.08D-09. 9 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 8.46D-15 4.89D-09. 5 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.01D-15 3.06D-09. 5 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-14 5.73D-09. 5 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-14 5.06D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 6.44D-15 3.15D-09. 5 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-14 8.06D-09. 5 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-14 6.29D-09. 5 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 8.48D-15 3.91D-09. 5 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 9.37D-15 3.89D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 5.11D-15 3.16D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.18D-09. 2 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 568 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 -- -19.32652 -19.32192 -19.31643 -19.30581 -10.36447 Alpha occ. eigenvalues -- -10.35512 -10.32804 -10.30240 -10.28808 -1.23342 Alpha occ. eigenvalues -- -1.22456 -1.03622 -0.99266 -0.90783 -0.85488 Alpha occ. eigenvalues -- -0.79168 -0.72368 -0.69673 -0.62975 -0.61208 Alpha occ. eigenvalues -- -0.59070 -0.58035 -0.55963 -0.52749 -0.52382 Alpha occ. eigenvalues -- -0.52083 -0.50423 -0.48792 -0.47561 -0.47027 Alpha occ. eigenvalues -- -0.45909 -0.43195 -0.42694 -0.41610 -0.35943 Alpha occ. eigenvalues -- -0.35208 -0.30602 Alpha virt. eigenvalues -- 0.02830 0.03229 0.03704 0.04205 0.05018 Alpha virt. eigenvalues -- 0.05432 0.05834 0.06355 0.06928 0.07880 Alpha virt. eigenvalues -- 0.08220 0.08336 0.09340 0.10365 0.11302 Alpha virt. eigenvalues -- 0.11589 0.11737 0.11966 0.12385 0.12658 Alpha virt. eigenvalues -- 0.12828 0.13756 0.14467 0.14587 0.15067 Alpha virt. eigenvalues -- 0.15338 0.15518 0.16208 0.16740 0.17002 Alpha virt. eigenvalues -- 0.18448 0.18737 0.19012 0.19618 0.20003 Alpha virt. eigenvalues -- 0.20834 0.21608 0.21909 0.22269 0.22620 Alpha virt. eigenvalues -- 0.23561 0.23902 0.24815 0.25047 0.25752 Alpha virt. eigenvalues -- 0.26467 0.26859 0.27469 0.27800 0.28188 Alpha virt. eigenvalues -- 0.28774 0.28965 0.29435 0.30135 0.30480 Alpha virt. eigenvalues -- 0.31266 0.31438 0.32002 0.32334 0.33412 Alpha virt. eigenvalues -- 0.33624 0.33765 0.34217 0.35052 0.35309 Alpha virt. eigenvalues -- 0.35478 0.36612 0.37165 0.37312 0.37815 Alpha virt. eigenvalues -- 0.38310 0.38686 0.38829 0.39613 0.39945 Alpha virt. eigenvalues -- 0.40613 0.41003 0.41488 0.41905 0.42180 Alpha virt. eigenvalues -- 0.42829 0.43540 0.44083 0.44465 0.44510 Alpha virt. eigenvalues -- 0.45047 0.46061 0.46694 0.47503 0.47920 Alpha virt. eigenvalues -- 0.48145 0.48458 0.49093 0.50112 0.50467 Alpha virt. eigenvalues -- 0.50875 0.51496 0.52432 0.52624 0.53114 Alpha virt. eigenvalues -- 0.53962 0.54036 0.54492 0.55490 0.55602 Alpha virt. eigenvalues -- 0.55815 0.56897 0.57430 0.58156 0.58481 Alpha virt. eigenvalues -- 0.59251 0.59651 0.60385 0.61382 0.62033 Alpha virt. eigenvalues -- 0.62072 0.62782 0.63543 0.64722 0.65375 Alpha virt. eigenvalues -- 0.65774 0.66491 0.67336 0.68628 0.69143 Alpha virt. eigenvalues -- 0.70363 0.70818 0.71659 0.72114 0.73036 Alpha virt. eigenvalues -- 0.73915 0.74734 0.75834 0.76132 0.77442 Alpha virt. eigenvalues -- 0.77493 0.77719 0.78743 0.79097 0.80116 Alpha virt. eigenvalues -- 0.80480 0.80956 0.81750 0.82838 0.83500 Alpha virt. eigenvalues -- 0.84132 0.84610 0.85221 0.86301 0.86941 Alpha virt. eigenvalues -- 0.87392 0.88282 0.88534 0.89291 0.89461 Alpha virt. eigenvalues -- 0.90178 0.91092 0.91894 0.92215 0.93004 Alpha virt. eigenvalues -- 0.93189 0.93649 0.94601 0.95290 0.95379 Alpha virt. eigenvalues -- 0.95509 0.96905 0.97261 0.97591 0.98443 Alpha virt. eigenvalues -- 0.99170 0.99708 1.00744 1.01146 1.02293 Alpha virt. eigenvalues -- 1.03152 1.03752 1.04571 1.04774 1.05281 Alpha virt. eigenvalues -- 1.05994 1.06341 1.07320 1.08055 1.08225 Alpha virt. eigenvalues -- 1.09631 1.09713 1.10744 1.11554 1.11714 Alpha virt. eigenvalues -- 1.12671 1.13301 1.13398 1.14530 1.15112 Alpha virt. eigenvalues -- 1.15870 1.15976 1.16253 1.17781 1.18310 Alpha virt. eigenvalues -- 1.19062 1.19677 1.20958 1.21487 1.22548 Alpha virt. eigenvalues -- 1.23502 1.23801 1.24592 1.25656 1.26689 Alpha virt. eigenvalues -- 1.27293 1.27988 1.28993 1.29694 1.30309 Alpha virt. eigenvalues -- 1.31614 1.32444 1.33006 1.33638 1.34765 Alpha virt. eigenvalues -- 1.35338 1.36260 1.36813 1.38579 1.38851 Alpha virt. eigenvalues -- 1.39392 1.41336 1.41487 1.41759 1.44039 Alpha virt. eigenvalues -- 1.44819 1.45176 1.45932 1.46896 1.47244 Alpha virt. eigenvalues -- 1.47785 1.48202 1.49935 1.50197 1.51038 Alpha virt. eigenvalues -- 1.51767 1.52797 1.53731 1.54473 1.55118 Alpha virt. eigenvalues -- 1.55967 1.55991 1.56282 1.57148 1.57491 Alpha virt. eigenvalues -- 1.58573 1.58994 1.60077 1.60701 1.61891 Alpha virt. eigenvalues -- 1.62679 1.62872 1.63782 1.64609 1.64816 Alpha virt. eigenvalues -- 1.66099 1.66853 1.67914 1.68524 1.69048 Alpha virt. eigenvalues -- 1.69838 1.70248 1.70944 1.71714 1.72050 Alpha virt. eigenvalues -- 1.73685 1.74328 1.75077 1.75738 1.76571 Alpha virt. eigenvalues -- 1.77482 1.78670 1.79202 1.79568 1.81054 Alpha virt. eigenvalues -- 1.81311 1.82088 1.82630 1.84104 1.84818 Alpha virt. eigenvalues -- 1.86515 1.87085 1.87468 1.89289 1.90081 Alpha virt. eigenvalues -- 1.90658 1.91675 1.91833 1.93365 1.94309 Alpha virt. eigenvalues -- 1.95907 1.96410 1.97434 1.98920 1.99256 Alpha virt. eigenvalues -- 2.02393 2.03286 2.04625 2.05317 2.05741 Alpha virt. eigenvalues -- 2.06863 2.08562 2.10101 2.10905 2.11610 Alpha virt. eigenvalues -- 2.13186 2.13650 2.15023 2.15698 2.17457 Alpha virt. eigenvalues -- 2.18058 2.18648 2.19272 2.20650 2.20690 Alpha virt. eigenvalues -- 2.23113 2.24272 2.25516 2.25899 2.27529 Alpha virt. eigenvalues -- 2.28020 2.28561 2.30450 2.30766 2.32401 Alpha virt. eigenvalues -- 2.33825 2.34818 2.36408 2.36842 2.38723 Alpha virt. eigenvalues -- 2.39233 2.42147 2.42887 2.43480 2.44764 Alpha virt. eigenvalues -- 2.46550 2.47911 2.48374 2.50841 2.53000 Alpha virt. eigenvalues -- 2.55182 2.56359 2.57792 2.58711 2.60715 Alpha virt. eigenvalues -- 2.62624 2.64274 2.65388 2.66520 2.69912 Alpha virt. eigenvalues -- 2.71459 2.72750 2.72911 2.73843 2.75919 Alpha virt. eigenvalues -- 2.78042 2.79805 2.82482 2.83834 2.85869 Alpha virt. eigenvalues -- 2.86980 2.89109 2.90418 2.91451 2.94019 Alpha virt. eigenvalues -- 2.95103 2.95952 2.96560 2.98589 3.01049 Alpha virt. eigenvalues -- 3.02317 3.04018 3.07448 3.08753 3.11019 Alpha virt. eigenvalues -- 3.13962 3.14513 3.16461 3.19153 3.20893 Alpha virt. eigenvalues -- 3.22092 3.23190 3.25413 3.26789 3.28180 Alpha virt. eigenvalues -- 3.29591 3.29816 3.33603 3.35794 3.37261 Alpha virt. eigenvalues -- 3.37849 3.40528 3.42090 3.42684 3.43266 Alpha virt. eigenvalues -- 3.44476 3.46303 3.46892 3.48829 3.49100 Alpha virt. eigenvalues -- 3.50873 3.52105 3.52836 3.53597 3.53929 Alpha virt. eigenvalues -- 3.55410 3.56644 3.57401 3.58890 3.59807 Alpha virt. eigenvalues -- 3.63109 3.63370 3.65657 3.66460 3.68531 Alpha virt. eigenvalues -- 3.69557 3.71603 3.71695 3.72703 3.73054 Alpha virt. eigenvalues -- 3.74186 3.75192 3.76406 3.78316 3.80339 Alpha virt. eigenvalues -- 3.81309 3.82272 3.84347 3.84668 3.85272 Alpha virt. eigenvalues -- 3.87851 3.89269 3.90385 3.91707 3.93187 Alpha virt. eigenvalues -- 3.94377 3.96294 3.97359 3.97915 3.99447 Alpha virt. eigenvalues -- 4.00936 4.02072 4.02249 4.03244 4.05162 Alpha virt. eigenvalues -- 4.05687 4.07922 4.09954 4.10609 4.11390 Alpha virt. eigenvalues -- 4.12491 4.13827 4.15216 4.16583 4.17373 Alpha virt. eigenvalues -- 4.18723 4.21226 4.22135 4.22918 4.24298 Alpha virt. eigenvalues -- 4.26452 4.28326 4.28860 4.31392 4.32649 Alpha virt. eigenvalues -- 4.33842 4.37408 4.37729 4.39312 4.41191 Alpha virt. eigenvalues -- 4.41833 4.43383 4.44928 4.47444 4.48539 Alpha virt. eigenvalues -- 4.49944 4.51285 4.51915 4.54652 4.55197 Alpha virt. eigenvalues -- 4.56198 4.58311 4.59083 4.60601 4.61954 Alpha virt. eigenvalues -- 4.63260 4.64745 4.65264 4.67933 4.69732 Alpha virt. eigenvalues -- 4.70725 4.71369 4.74884 4.75245 4.78300 Alpha virt. eigenvalues -- 4.80513 4.81640 4.83591 4.86932 4.88062 Alpha virt. eigenvalues -- 4.89982 4.91837 4.95036 4.95908 4.96729 Alpha virt. eigenvalues -- 4.97842 4.98479 4.99742 5.01390 5.03169 Alpha virt. eigenvalues -- 5.04293 5.05084 5.05254 5.08138 5.09140 Alpha virt. eigenvalues -- 5.11181 5.13416 5.13761 5.14715 5.17490 Alpha virt. eigenvalues -- 5.18470 5.19388 5.22184 5.22721 5.23206 Alpha virt. eigenvalues -- 5.26205 5.26554 5.30144 5.31171 5.34302 Alpha virt. eigenvalues -- 5.36009 5.37134 5.38916 5.42257 5.44261 Alpha virt. eigenvalues -- 5.48242 5.50137 5.50537 5.51400 5.54228 Alpha virt. eigenvalues -- 5.56573 5.59257 5.61689 5.62807 5.68514 Alpha virt. eigenvalues -- 5.69556 5.72405 5.76942 5.78539 5.83680 Alpha virt. eigenvalues -- 5.86833 5.90002 5.91142 5.93057 5.96279 Alpha virt. eigenvalues -- 5.99163 6.02135 6.06512 6.08674 6.16627 Alpha virt. eigenvalues -- 6.24485 6.27278 6.28662 6.30986 6.35185 Alpha virt. eigenvalues -- 6.40891 6.41700 6.45256 6.46286 6.50494 Alpha virt. eigenvalues -- 6.52923 6.54228 6.54985 6.57132 6.60668 Alpha virt. eigenvalues -- 6.62038 6.64307 6.65933 6.70711 6.72174 Alpha virt. eigenvalues -- 6.72734 6.76127 6.78526 6.80183 6.84622 Alpha virt. eigenvalues -- 6.89513 6.90084 6.92082 6.92762 6.96171 Alpha virt. eigenvalues -- 6.98870 7.01545 7.03298 7.06142 7.06910 Alpha virt. eigenvalues -- 7.07389 7.08790 7.15882 7.18501 7.19025 Alpha virt. eigenvalues -- 7.22658 7.31235 7.34203 7.40632 7.49470 Alpha virt. eigenvalues -- 7.51104 7.52801 7.58499 7.68905 7.81162 Alpha virt. eigenvalues -- 7.89840 7.92644 8.03109 8.09913 8.32725 Alpha virt. eigenvalues -- 8.41365 14.26672 14.71543 15.19128 15.32059 Alpha virt. eigenvalues -- 17.00055 17.38672 18.23801 18.43795 19.00910 Beta occ. eigenvalues -- -19.32644 -19.32185 -19.31501 -19.29641 -10.36466 Beta occ. eigenvalues -- -10.35463 -10.31983 -10.30263 -10.28808 -1.23163 Beta occ. eigenvalues -- -1.21488 -1.03463 -0.97657 -0.89582 -0.85003 Beta occ. eigenvalues -- -0.78908 -0.71455 -0.68469 -0.62693 -0.60392 Beta occ. eigenvalues -- -0.58208 -0.57442 -0.55471 -0.52119 -0.51814 Beta occ. eigenvalues -- -0.51136 -0.49423 -0.48122 -0.46764 -0.46666 Beta occ. eigenvalues -- -0.45253 -0.42724 -0.42510 -0.39690 -0.35617 Beta occ. eigenvalues -- -0.33614 Beta virt. eigenvalues -- -0.04498 0.02967 0.03311 0.03753 0.04408 Beta virt. eigenvalues -- 0.05101 0.05536 0.05919 0.06536 0.06974 Beta virt. eigenvalues -- 0.07956 0.08367 0.08451 0.09502 0.10435 Beta virt. eigenvalues -- 0.11379 0.11722 0.11864 0.12118 0.12517 Beta virt. eigenvalues -- 0.12764 0.13088 0.13877 0.14583 0.14682 Beta virt. eigenvalues -- 0.15165 0.15487 0.15594 0.16328 0.16866 Beta virt. eigenvalues -- 0.17076 0.18583 0.18808 0.19136 0.19754 Beta virt. eigenvalues -- 0.20182 0.21000 0.21687 0.22091 0.22476 Beta virt. eigenvalues -- 0.22745 0.23801 0.24224 0.24903 0.25233 Beta virt. eigenvalues -- 0.25935 0.26654 0.26949 0.27693 0.27971 Beta virt. eigenvalues -- 0.28341 0.28937 0.29099 0.29583 0.30291 Beta virt. eigenvalues -- 0.30631 0.31368 0.31633 0.32047 0.32469 Beta virt. eigenvalues -- 0.33626 0.33823 0.33908 0.34291 0.35128 Beta virt. eigenvalues -- 0.35445 0.35624 0.36776 0.37347 0.37394 Beta virt. eigenvalues -- 0.37925 0.38605 0.38786 0.38932 0.39947 Beta virt. eigenvalues -- 0.40421 0.40792 0.41316 0.41602 0.42028 Beta virt. eigenvalues -- 0.42348 0.43246 0.43687 0.44170 0.44633 Beta virt. eigenvalues -- 0.44689 0.45087 0.46202 0.46834 0.47613 Beta virt. eigenvalues -- 0.47994 0.48302 0.48472 0.49217 0.50170 Beta virt. eigenvalues -- 0.50555 0.51335 0.51737 0.52548 0.52739 Beta virt. eigenvalues -- 0.53143 0.54022 0.54267 0.54617 0.55549 Beta virt. eigenvalues -- 0.55848 0.55905 0.57093 0.57706 0.58340 Beta virt. eigenvalues -- 0.58683 0.59301 0.59728 0.60601 0.61530 Beta virt. eigenvalues -- 0.62138 0.62197 0.62870 0.63630 0.64797 Beta virt. eigenvalues -- 0.65462 0.65826 0.66705 0.67455 0.68713 Beta virt. eigenvalues -- 0.69213 0.70447 0.70905 0.71757 0.72232 Beta virt. eigenvalues -- 0.73147 0.74096 0.74795 0.75922 0.76297 Beta virt. eigenvalues -- 0.77494 0.77583 0.77783 0.78827 0.79224 Beta virt. eigenvalues -- 0.80201 0.80589 0.81059 0.81854 0.82978 Beta virt. eigenvalues -- 0.83559 0.84267 0.84675 0.85316 0.86345 Beta virt. eigenvalues -- 0.87044 0.87526 0.88406 0.88593 0.89383 Beta virt. eigenvalues -- 0.89535 0.90284 0.91275 0.92010 0.92336 Beta virt. eigenvalues -- 0.93050 0.93278 0.93698 0.94680 0.95448 Beta virt. eigenvalues -- 0.95500 0.95657 0.96976 0.97371 0.97767 Beta virt. eigenvalues -- 0.98597 0.99190 0.99795 1.00986 1.01232 Beta virt. eigenvalues -- 1.02437 1.03259 1.03843 1.04729 1.04896 Beta virt. eigenvalues -- 1.05391 1.06099 1.06481 1.07416 1.08205 Beta virt. eigenvalues -- 1.08306 1.09725 1.09770 1.10790 1.11667 Beta virt. eigenvalues -- 1.11780 1.12731 1.13379 1.13474 1.14669 Beta virt. eigenvalues -- 1.15146 1.15906 1.16109 1.16358 1.17888 Beta virt. eigenvalues -- 1.18425 1.19160 1.19724 1.20997 1.21531 Beta virt. eigenvalues -- 1.22612 1.23555 1.23891 1.24679 1.25728 Beta virt. eigenvalues -- 1.26757 1.27364 1.28078 1.29130 1.29736 Beta virt. eigenvalues -- 1.30420 1.31717 1.32488 1.33072 1.33689 Beta virt. eigenvalues -- 1.34841 1.35426 1.36385 1.36883 1.38670 Beta virt. eigenvalues -- 1.38927 1.39462 1.41415 1.41568 1.41925 Beta virt. eigenvalues -- 1.44108 1.44928 1.45220 1.46010 1.47067 Beta virt. eigenvalues -- 1.47439 1.47843 1.48399 1.50130 1.50372 Beta virt. eigenvalues -- 1.51124 1.51856 1.52917 1.53836 1.54599 Beta virt. eigenvalues -- 1.55246 1.56054 1.56154 1.56451 1.57222 Beta virt. eigenvalues -- 1.57561 1.58760 1.59305 1.60177 1.60859 Beta virt. eigenvalues -- 1.62106 1.62791 1.63007 1.63925 1.64727 Beta virt. eigenvalues -- 1.65052 1.66300 1.67047 1.68040 1.68667 Beta virt. eigenvalues -- 1.69166 1.70000 1.70364 1.71158 1.71921 Beta virt. eigenvalues -- 1.72304 1.73815 1.74436 1.75203 1.75897 Beta virt. eigenvalues -- 1.76756 1.77613 1.78857 1.79385 1.79749 Beta virt. eigenvalues -- 1.81161 1.81519 1.82304 1.82779 1.84262 Beta virt. eigenvalues -- 1.85071 1.86669 1.87298 1.87780 1.89464 Beta virt. eigenvalues -- 1.90330 1.90778 1.91865 1.91975 1.93519 Beta virt. eigenvalues -- 1.94452 1.96085 1.96537 1.97578 1.99020 Beta virt. eigenvalues -- 1.99505 2.02563 2.03537 2.04835 2.05503 Beta virt. eigenvalues -- 2.05901 2.07020 2.08873 2.10384 2.11021 Beta virt. eigenvalues -- 2.11818 2.13327 2.13783 2.15202 2.16000 Beta virt. eigenvalues -- 2.17742 2.18184 2.18836 2.19490 2.20933 Beta virt. eigenvalues -- 2.20999 2.23386 2.24414 2.25806 2.26236 Beta virt. eigenvalues -- 2.27809 2.28154 2.28796 2.30735 2.30985 Beta virt. eigenvalues -- 2.32523 2.34127 2.35076 2.36707 2.37177 Beta virt. eigenvalues -- 2.38973 2.39407 2.42316 2.43175 2.43670 Beta virt. eigenvalues -- 2.45069 2.46750 2.48048 2.48488 2.51060 Beta virt. eigenvalues -- 2.53317 2.55713 2.56513 2.58171 2.59016 Beta virt. eigenvalues -- 2.60861 2.62887 2.64484 2.65629 2.66747 Beta virt. eigenvalues -- 2.70115 2.71627 2.72928 2.73020 2.74057 Beta virt. eigenvalues -- 2.76070 2.78251 2.79992 2.82702 2.83991 Beta virt. eigenvalues -- 2.86337 2.87255 2.89447 2.90622 2.91639 Beta virt. eigenvalues -- 2.94522 2.95523 2.96270 2.96946 2.98917 Beta virt. eigenvalues -- 3.01515 3.02592 3.04245 3.07603 3.08910 Beta virt. eigenvalues -- 3.11320 3.14258 3.14699 3.16618 3.19449 Beta virt. eigenvalues -- 3.21174 3.22572 3.23500 3.25728 3.27139 Beta virt. eigenvalues -- 3.28368 3.29855 3.29991 3.33742 3.36139 Beta virt. eigenvalues -- 3.37605 3.38160 3.40842 3.42375 3.43038 Beta virt. eigenvalues -- 3.43399 3.44584 3.46470 3.47413 3.49227 Beta virt. eigenvalues -- 3.49728 3.51263 3.52292 3.53015 3.53954 Beta virt. eigenvalues -- 3.54319 3.55760 3.57144 3.57813 3.59107 Beta virt. eigenvalues -- 3.60120 3.63362 3.63629 3.66051 3.66668 Beta virt. eigenvalues -- 3.68868 3.70031 3.71802 3.71924 3.72927 Beta virt. eigenvalues -- 3.73385 3.74587 3.75540 3.76944 3.78667 Beta virt. eigenvalues -- 3.80513 3.81623 3.82437 3.84823 3.85065 Beta virt. eigenvalues -- 3.86024 3.88110 3.89619 3.90653 3.91909 Beta virt. eigenvalues -- 3.93587 3.95006 3.96619 3.97686 3.98227 Beta virt. eigenvalues -- 3.99654 4.01211 4.02274 4.02394 4.04095 Beta virt. eigenvalues -- 4.05662 4.05980 4.08374 4.10169 4.10825 Beta virt. eigenvalues -- 4.11670 4.12634 4.14059 4.15479 4.16939 Beta virt. eigenvalues -- 4.17610 4.19131 4.21471 4.22440 4.23229 Beta virt. eigenvalues -- 4.24536 4.26809 4.28735 4.29431 4.31725 Beta virt. eigenvalues -- 4.33052 4.34241 4.37718 4.38065 4.39583 Beta virt. eigenvalues -- 4.41295 4.42139 4.43622 4.45091 4.47671 Beta virt. eigenvalues -- 4.48726 4.50151 4.51486 4.52221 4.54810 Beta virt. eigenvalues -- 4.55426 4.56481 4.58672 4.59148 4.60942 Beta virt. eigenvalues -- 4.62195 4.63502 4.65077 4.65508 4.68323 Beta virt. eigenvalues -- 4.70020 4.70975 4.71743 4.75045 4.75453 Beta virt. eigenvalues -- 4.78601 4.80677 4.81855 4.83798 4.87129 Beta virt. eigenvalues -- 4.88265 4.90115 4.92154 4.95474 4.96278 Beta virt. eigenvalues -- 4.97173 4.98164 4.98652 4.99862 5.01644 Beta virt. eigenvalues -- 5.03348 5.04607 5.05354 5.05411 5.08444 Beta virt. eigenvalues -- 5.09325 5.11371 5.13560 5.14226 5.14893 Beta virt. eigenvalues -- 5.17770 5.18682 5.19815 5.22504 5.22976 Beta virt. eigenvalues -- 5.23392 5.26418 5.27063 5.30421 5.31291 Beta virt. eigenvalues -- 5.34462 5.36143 5.37415 5.39252 5.42522 Beta virt. eigenvalues -- 5.44808 5.48544 5.50375 5.50626 5.51763 Beta virt. eigenvalues -- 5.54692 5.56868 5.59492 5.62183 5.63101 Beta virt. eigenvalues -- 5.68668 5.69817 5.73057 5.77451 5.79452 Beta virt. eigenvalues -- 5.84225 5.86943 5.90095 5.91258 5.93353 Beta virt. eigenvalues -- 5.96435 5.99466 6.02248 6.06600 6.08953 Beta virt. eigenvalues -- 6.16772 6.25051 6.27469 6.29123 6.31364 Beta virt. eigenvalues -- 6.35816 6.41134 6.42193 6.45575 6.46909 Beta virt. eigenvalues -- 6.50616 6.53411 6.54397 6.55213 6.57333 Beta virt. eigenvalues -- 6.60774 6.62135 6.65237 6.66377 6.70919 Beta virt. eigenvalues -- 6.72418 6.73626 6.76577 6.78831 6.80331 Beta virt. eigenvalues -- 6.84799 6.89564 6.90598 6.92443 6.93655 Beta virt. eigenvalues -- 6.96399 6.99475 7.01890 7.04099 7.06770 Beta virt. eigenvalues -- 7.07572 7.08162 7.09629 7.16566 7.18611 Beta virt. eigenvalues -- 7.19336 7.24719 7.31741 7.34944 7.41631 Beta virt. eigenvalues -- 7.50035 7.51773 7.53126 7.59995 7.68967 Beta virt. eigenvalues -- 7.82332 7.89895 7.94495 8.04734 8.10023 Beta virt. eigenvalues -- 8.32769 8.41852 14.27863 14.71621 15.19317 Beta virt. eigenvalues -- 15.32109 17.00555 17.38761 18.23985 18.44346 Beta virt. eigenvalues -- 19.00958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.241273 0.356077 0.485405 0.362875 -0.361042 -0.163063 2 H 0.356077 0.359829 0.007748 -0.017370 0.000783 0.002310 3 H 0.485405 0.007748 0.379789 -0.017311 -0.071316 -0.029689 4 H 0.362875 -0.017370 -0.017311 0.391083 0.002741 0.001109 5 C -0.361042 0.000783 -0.071316 0.002741 6.141324 0.434739 6 H -0.163063 0.002310 -0.029689 0.001109 0.434739 0.574821 7 C 0.144746 0.009007 0.029005 -0.053606 -0.233363 -0.172155 8 H -0.002169 0.000538 0.006956 -0.008454 0.013162 -0.029228 9 C -0.052689 0.001343 -0.009343 0.002840 0.025429 0.005306 10 H 0.001773 0.000302 0.001295 -0.001792 -0.051319 -0.008295 11 H -0.009152 -0.000340 -0.000877 -0.003242 0.009722 0.011032 12 C -0.012737 0.003247 0.000912 -0.007975 -0.044139 0.002563 13 H 0.000552 0.000116 -0.000146 0.001514 0.005795 0.003091 14 H -0.000824 -0.000083 -0.000150 -0.000752 -0.002537 -0.000137 15 H 0.000878 0.000179 -0.000019 -0.000509 -0.002183 0.000262 16 O 0.098817 -0.005881 -0.003917 0.005037 -0.469542 -0.034515 17 O -0.013650 0.002804 0.001330 0.000735 -0.017733 0.002917 18 H -0.001380 -0.000595 0.000268 -0.000001 0.011359 0.007889 19 O 0.003839 0.001930 -0.003528 0.005766 0.107736 0.050225 20 O -0.013099 -0.000325 0.000094 -0.000097 0.025184 -0.015331 7 8 9 10 11 12 1 C 0.144746 -0.002169 -0.052689 0.001773 -0.009152 -0.012737 2 H 0.009007 0.000538 0.001343 0.000302 -0.000340 0.003247 3 H 0.029005 0.006956 -0.009343 0.001295 -0.000877 0.000912 4 H -0.053606 -0.008454 0.002840 -0.001792 -0.003242 -0.007975 5 C -0.233363 0.013162 0.025429 -0.051319 0.009722 -0.044139 6 H -0.172155 -0.029228 0.005306 -0.008295 0.011032 0.002563 7 C 6.341470 0.322155 -0.161023 -0.256856 0.008191 -0.040021 8 H 0.322155 0.483062 -0.066170 0.007143 -0.015270 0.002433 9 C -0.161023 -0.066170 6.265565 0.318809 0.145186 -0.060984 10 H -0.256856 0.007143 0.318809 0.864143 -0.103337 -0.081743 11 H 0.008191 -0.015270 0.145186 -0.103337 0.454321 0.018274 12 C -0.040021 0.002433 -0.060984 -0.081743 0.018274 5.921801 13 H -0.047697 -0.008997 0.003648 0.012175 -0.003339 0.307878 14 H 0.025318 0.001197 -0.018310 -0.032623 -0.001583 0.448244 15 H 0.005605 -0.009127 -0.001470 -0.024510 0.009813 0.414141 16 O 0.061527 0.009426 0.105801 0.032891 0.034507 0.005420 17 O 0.036992 -0.010026 -0.220564 -0.037539 0.041412 0.031017 18 H -0.006612 0.003481 0.000282 -0.001379 0.000060 0.000219 19 O -0.509704 -0.043492 0.077515 0.073362 -0.000978 0.013378 20 O -0.083972 -0.012443 -0.012269 -0.017527 0.005237 0.003814 13 14 15 16 17 18 1 C 0.000552 -0.000824 0.000878 0.098817 -0.013650 -0.001380 2 H 0.000116 -0.000083 0.000179 -0.005881 0.002804 -0.000595 3 H -0.000146 -0.000150 -0.000019 -0.003917 0.001330 0.000268 4 H 0.001514 -0.000752 -0.000509 0.005037 0.000735 -0.000001 5 C 0.005795 -0.002537 -0.002183 -0.469542 -0.017733 0.011359 6 H 0.003091 -0.000137 0.000262 -0.034515 0.002917 0.007889 7 C -0.047697 0.025318 0.005605 0.061527 0.036992 -0.006612 8 H -0.008997 0.001197 -0.009127 0.009426 -0.010026 0.003481 9 C 0.003648 -0.018310 -0.001470 0.105801 -0.220564 0.000282 10 H 0.012175 -0.032623 -0.024510 0.032891 -0.037539 -0.001379 11 H -0.003339 -0.001583 0.009813 0.034507 0.041412 0.000060 12 C 0.307878 0.448244 0.414141 0.005420 0.031017 0.000219 13 H 0.403373 -0.026697 -0.016283 -0.000637 0.010316 0.000007 14 H -0.026697 0.388857 0.022886 0.000015 -0.003516 -0.000014 15 H -0.016283 0.022886 0.372247 0.000107 0.001167 0.000005 16 O -0.000637 0.000015 0.000107 8.940174 -0.228420 -0.003695 17 O 0.010316 -0.003516 0.001167 -0.228420 8.920127 0.000294 18 H 0.000007 -0.000014 0.000005 -0.003695 0.000294 0.601552 19 O 0.003174 -0.001402 -0.002477 -0.009004 0.009738 0.029804 20 O -0.000251 0.000240 0.000016 -0.001292 0.000059 0.172247 19 20 1 C 0.003839 -0.013099 2 H 0.001930 -0.000325 3 H -0.003528 0.000094 4 H 0.005766 -0.000097 5 C 0.107736 0.025184 6 H 0.050225 -0.015331 7 C -0.509704 -0.083972 8 H -0.043492 -0.012443 9 C 0.077515 -0.012269 10 H 0.073362 -0.017527 11 H -0.000978 0.005237 12 C 0.013378 0.003814 13 H 0.003174 -0.000251 14 H -0.001402 0.000240 15 H -0.002477 0.000016 16 O -0.009004 -0.001292 17 O 0.009738 0.000059 18 H 0.029804 0.172247 19 O 8.885491 -0.136443 20 O -0.136443 8.408478 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001376 -0.001048 0.001600 -0.003365 0.000174 0.000429 2 H -0.001048 0.001732 -0.001247 0.000815 0.000240 -0.001236 3 H 0.001600 -0.001247 0.002365 -0.000536 -0.002519 0.000620 4 H -0.003365 0.000815 -0.000536 0.001594 0.001588 -0.000307 5 C 0.000174 0.000240 -0.002519 0.001588 0.048364 -0.004384 6 H 0.000429 -0.001236 0.000620 -0.000307 -0.004384 0.000518 7 C 0.008748 -0.002811 0.001618 -0.001622 -0.012501 0.013707 8 H 0.000035 0.000914 -0.000091 0.000712 -0.004428 -0.001853 9 C -0.015476 0.003044 -0.001996 0.006513 0.027299 -0.011099 10 H 0.000211 0.000183 -0.000083 0.000592 0.001486 -0.001057 11 H -0.000244 -0.000664 0.000738 -0.001281 -0.005999 0.000913 12 C 0.001997 -0.000240 0.000170 0.000192 -0.003719 -0.000117 13 H 0.000740 -0.000008 0.000125 -0.001054 -0.000845 0.000002 14 H 0.000145 -0.000016 -0.000001 -0.000141 0.000078 0.000037 15 H -0.000099 -0.000038 -0.000005 0.000038 0.000011 0.000038 16 O -0.003039 0.000418 0.000395 0.000556 -0.005346 -0.000577 17 O 0.005464 -0.000455 -0.000476 -0.003049 0.000021 0.003408 18 H -0.000051 -0.000015 -0.000001 -0.000011 -0.000194 0.000264 19 O 0.000178 0.000261 -0.000067 0.000062 -0.001795 -0.001853 20 O -0.000019 -0.000063 0.000034 -0.000045 0.000988 0.000828 7 8 9 10 11 12 1 C 0.008748 0.000035 -0.015476 0.000211 -0.000244 0.001997 2 H -0.002811 0.000914 0.003044 0.000183 -0.000664 -0.000240 3 H 0.001618 -0.000091 -0.001996 -0.000083 0.000738 0.000170 4 H -0.001622 0.000712 0.006513 0.000592 -0.001281 0.000192 5 C -0.012501 -0.004428 0.027299 0.001486 -0.005999 -0.003719 6 H 0.013707 -0.001853 -0.011099 -0.001057 0.000913 -0.000117 7 C 0.005439 0.001385 -0.101045 -0.008214 0.015898 0.016861 8 H 0.001385 0.023911 0.000402 0.001374 -0.001700 0.003448 9 C -0.101045 0.000402 0.861649 0.067129 -0.028918 -0.021501 10 H -0.008214 0.001374 0.067129 -0.061856 0.013102 0.002579 11 H 0.015898 -0.001700 -0.028918 0.013102 -0.110671 0.001690 12 C 0.016861 0.003448 -0.021501 0.002579 0.001690 -0.009627 13 H 0.001168 -0.000768 0.000000 -0.001663 0.003122 -0.000550 14 H 0.000635 -0.000084 -0.009368 -0.000364 0.001516 0.004319 15 H 0.002329 0.000406 -0.006149 0.002737 -0.001728 0.011162 16 O -0.020367 0.001585 0.041671 0.003544 -0.004219 -0.000388 17 O 0.035682 -0.001516 -0.147681 -0.010540 -0.005585 0.003957 18 H 0.000165 -0.000157 -0.000238 -0.000056 0.000084 0.000034 19 O 0.001230 0.001447 -0.002853 0.002321 -0.000875 -0.000516 20 O 0.000240 -0.000920 -0.000769 -0.000288 0.000352 0.000082 13 14 15 16 17 18 1 C 0.000740 0.000145 -0.000099 -0.003039 0.005464 -0.000051 2 H -0.000008 -0.000016 -0.000038 0.000418 -0.000455 -0.000015 3 H 0.000125 -0.000001 -0.000005 0.000395 -0.000476 -0.000001 4 H -0.001054 -0.000141 0.000038 0.000556 -0.003049 -0.000011 5 C -0.000845 0.000078 0.000011 -0.005346 0.000021 -0.000194 6 H 0.000002 0.000037 0.000038 -0.000577 0.003408 0.000264 7 C 0.001168 0.000635 0.002329 -0.020367 0.035682 0.000165 8 H -0.000768 -0.000084 0.000406 0.001585 -0.001516 -0.000157 9 C 0.000000 -0.009368 -0.006149 0.041671 -0.147681 -0.000238 10 H -0.001663 -0.000364 0.002737 0.003544 -0.010540 -0.000056 11 H 0.003122 0.001516 -0.001728 -0.004219 -0.005585 0.000084 12 C -0.000550 0.004319 0.011162 -0.000388 0.003957 0.000034 13 H 0.001780 0.000518 0.001838 0.000072 0.000238 0.000006 14 H 0.000518 0.002898 0.000721 -0.000291 0.001050 -0.000003 15 H 0.001838 0.000721 0.009151 -0.000340 0.001132 0.000003 16 O 0.000072 -0.000291 -0.000340 0.069028 -0.034567 -0.000132 17 O 0.000238 0.001050 0.001132 -0.034567 0.495705 0.000084 18 H 0.000006 -0.000003 0.000003 -0.000132 0.000084 -0.000478 19 O 0.000024 -0.000033 0.000018 0.001857 -0.000406 -0.000187 20 O 0.000039 -0.000012 -0.000012 -0.000734 0.000139 0.000999 19 20 1 C 0.000178 -0.000019 2 H 0.000261 -0.000063 3 H -0.000067 0.000034 4 H 0.000062 -0.000045 5 C -0.001795 0.000988 6 H -0.001853 0.000828 7 C 0.001230 0.000240 8 H 0.001447 -0.000920 9 C -0.002853 -0.000769 10 H 0.002321 -0.000288 11 H -0.000875 0.000352 12 C -0.000516 0.000082 13 H 0.000024 0.000039 14 H -0.000033 -0.000012 15 H 0.000018 -0.000012 16 O 0.001857 -0.000734 17 O -0.000406 0.000139 18 H -0.000187 0.000999 19 O 0.003959 -0.001096 20 O -0.001096 0.003158 Mulliken charges and spin densities: 1 2 1 C -1.066429 -0.002244 2 H 0.278381 -0.000234 3 H 0.223495 0.000644 4 H 0.337410 0.001250 5 C 0.475200 0.038520 6 H 0.356148 -0.001718 7 C 0.580993 -0.041455 8 H 0.355825 0.024101 9 C -0.348901 0.660614 10 H 0.305026 0.011136 11 H 0.400364 -0.124469 12 C -0.925743 0.009832 13 H 0.352408 0.004784 14 H 0.201871 0.001605 15 H 0.229273 0.021214 16 O -0.536821 0.049127 17 O -0.527457 0.342605 18 H 0.186208 0.000114 19 O -0.554929 0.001675 20 O -0.322320 0.002901 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.227143 -0.000585 5 C 0.831348 0.036802 7 C 0.936817 -0.017354 9 C -0.043875 0.671750 12 C -0.142191 0.037435 16 O -0.536821 0.049127 17 O -0.127093 0.218136 19 O -0.554929 0.001675 20 O -0.136112 0.003015 APT charges: 1 1 C -2.110079 2 H 0.574675 3 H 0.787728 4 H 0.522462 5 C 0.041573 6 H 0.623343 7 C -0.087259 8 H 0.705093 9 C -0.468309 10 H 0.623039 11 H 0.444123 12 C -2.258339 13 H 0.482058 14 H 0.813889 15 H 0.689057 16 O -0.333890 17 O -0.593495 18 H 0.747811 19 O -0.348580 20 O -0.854900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.225215 5 C 0.664915 7 C 0.617834 9 C 0.154730 12 C -0.273335 16 O -0.333890 17 O -0.149372 19 O -0.348580 20 O -0.107089 Electronic spatial extent (au): = 1291.3682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5551 Y= 1.2110 Z= 1.9315 Tot= 2.3463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3107 YY= -53.5862 ZZ= -56.2174 XY= 7.7142 XZ= 5.0594 YZ= -3.0674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3940 YY= 1.1186 ZZ= -1.5126 XY= 7.7142 XZ= 5.0594 YZ= -3.0674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8418 YYY= -0.8667 ZZZ= -3.6990 XYY= -1.6241 XXY= -7.8121 XXZ= -11.6023 XZZ= -7.4037 YZZ= 2.9449 YYZ= 2.0373 XYZ= -5.8885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -644.2785 YYYY= -583.7560 ZZZZ= -303.7371 XXXY= 39.4074 XXXZ= 44.2746 YYYX= -1.3519 YYYZ= -1.3668 ZZZX= -1.2379 ZZZY= 0.7325 XXYY= -217.6472 XXZZ= -168.5504 YYZZ= -150.9045 XXYZ= 1.4026 YYXZ= -0.8246 ZZXY= 1.3413 N-N= 5.100451164967D+02 E-N=-2.186979085355D+03 KE= 4.946338975814D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.585 4.649 100.102 -5.309 3.018 87.500 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00122 -1.37463 -0.49050 -0.45853 2 H(1) -0.00010 -0.43103 -0.15380 -0.14378 3 H(1) 0.00035 1.58277 0.56477 0.52796 4 H(1) -0.00005 -0.23686 -0.08452 -0.07901 5 C(13) 0.00394 4.42839 1.58016 1.47715 6 H(1) -0.00027 -1.22745 -0.43799 -0.40943 7 C(13) 0.00078 0.88228 0.31482 0.29430 8 H(1) 0.01138 50.85260 18.14547 16.96260 9 C(13) 0.08331 93.66114 33.42062 31.24199 10 H(1) -0.00442 -19.73489 -7.04190 -6.58285 11 H(1) -0.02542 -113.60971 -40.53877 -37.89612 12 C(13) -0.00885 -9.94564 -3.54885 -3.31751 13 H(1) 0.00398 17.77143 6.34129 5.92791 14 H(1) 0.00238 10.63265 3.79399 3.54667 15 H(1) 0.01853 82.81723 29.55125 27.62486 16 O(17) 0.01902 -11.52959 -4.11404 -3.84586 17 O(17) 0.02509 -15.21053 -5.42749 -5.07369 18 H(1) 0.00015 0.65251 0.23283 0.21766 19 O(17) 0.01161 -7.04031 -2.51216 -2.34840 20 O(17) 0.00335 -2.03222 -0.72515 -0.67788 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003957 -0.001105 0.005062 2 Atom -0.002404 -0.000568 0.002972 3 Atom -0.002799 0.001234 0.001565 4 Atom -0.004191 -0.001394 0.005585 5 Atom -0.022799 0.048000 -0.025201 6 Atom 0.003649 0.000408 -0.004056 7 Atom 0.002591 0.000227 -0.002818 8 Atom 0.000186 -0.005670 0.005484 9 Atom 0.024077 0.193077 -0.217154 10 Atom -0.025483 -0.007404 0.032886 11 Atom -0.060525 0.141597 -0.081072 12 Atom -0.011076 0.010945 0.000131 13 Atom -0.000990 -0.006382 0.007372 14 Atom 0.004184 0.003214 -0.007398 15 Atom -0.002910 0.003486 -0.000575 16 Atom -0.167094 0.297704 -0.130610 17 Atom -0.502161 1.280866 -0.778705 18 Atom 0.002774 -0.001454 -0.001320 19 Atom 0.008942 -0.005707 -0.003234 20 Atom 0.013289 -0.006131 -0.007157 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000901 0.000702 -0.005217 2 Atom 0.000047 -0.000918 -0.002501 3 Atom -0.000033 -0.000248 -0.003515 4 Atom -0.001950 0.002603 -0.003780 5 Atom -0.010926 -0.008929 0.010667 6 Atom 0.004892 -0.003857 -0.001705 7 Atom -0.008131 -0.017144 0.008525 8 Atom 0.001360 -0.006843 -0.001401 9 Atom -0.485808 -0.261354 0.309398 10 Atom -0.030180 0.012529 -0.022675 11 Atom -0.106719 -0.043083 0.085132 12 Atom 0.002353 0.004350 0.020707 13 Atom 0.001110 0.008981 0.003258 14 Atom 0.009728 0.002192 0.002527 15 Atom 0.000263 0.001241 0.008353 16 Atom -0.146323 0.004498 -0.056461 17 Atom -0.774074 -0.096476 0.273538 18 Atom 0.001068 0.000238 0.000385 19 Atom 0.004554 0.013807 -0.004714 20 Atom 0.006413 -0.004743 -0.000477 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.604 -0.215 -0.201 0.6917 0.6541 0.3061 1 C(13) Bbb -0.0036 -0.487 -0.174 -0.163 0.7169 -0.5708 -0.4003 Bcc 0.0081 1.091 0.389 0.364 0.0872 -0.4964 0.8637 Baa -0.0027 -1.431 -0.510 -0.477 0.9017 0.3218 0.2889 2 H(1) Bbb -0.0017 -0.901 -0.322 -0.301 -0.4146 0.8334 0.3655 Bcc 0.0044 2.332 0.832 0.778 -0.1231 -0.4493 0.8849 Baa -0.0029 -1.523 -0.543 -0.508 0.9664 0.1721 0.1911 3 H(1) Bbb -0.0021 -1.103 -0.394 -0.368 -0.2564 0.7033 0.6630 Bcc 0.0049 2.626 0.937 0.876 -0.0203 -0.6897 0.7238 Baa -0.0052 -2.799 -0.999 -0.934 0.9211 0.3791 -0.0890 4 H(1) Bbb -0.0028 -1.503 -0.536 -0.501 -0.2977 0.8327 0.4669 Bcc 0.0081 4.301 1.535 1.435 0.2511 -0.4035 0.8798 Baa -0.0330 -4.431 -1.581 -1.478 0.6504 -0.0123 0.7595 5 C(13) Bbb -0.0185 -2.480 -0.885 -0.827 0.7422 0.2233 -0.6319 Bcc 0.0515 6.911 2.466 2.305 -0.1619 0.9747 0.1544 Baa -0.0057 -3.031 -1.081 -1.011 0.4171 -0.0817 0.9052 6 H(1) Bbb -0.0029 -1.526 -0.544 -0.509 -0.4605 0.8397 0.2880 Bcc 0.0085 4.556 1.626 1.520 0.7836 0.5369 -0.3126 Baa -0.0176 -2.358 -0.841 -0.787 0.6250 -0.0861 0.7759 7 C(13) Bbb -0.0057 -0.758 -0.271 -0.253 0.4034 0.8865 -0.2265 Bcc 0.0232 3.116 1.112 1.040 0.6683 -0.4546 -0.5888 Baa -0.0060 -3.187 -1.137 -1.063 -0.2447 0.9692 -0.0276 8 H(1) Bbb -0.0044 -2.364 -0.843 -0.789 0.7891 0.2156 0.5751 Bcc 0.0104 5.551 1.981 1.852 -0.5634 -0.1189 0.8176 Baa -0.3850 -51.662 -18.434 -17.233 0.7839 0.4084 0.4677 9 C(13) Bbb -0.3832 -51.417 -18.347 -17.151 -0.1757 -0.5765 0.7980 Bcc 0.7682 103.079 36.781 34.384 -0.5956 0.7077 0.3802 Baa -0.0481 -25.675 -9.161 -8.564 0.7890 0.6123 0.0494 10 H(1) Bbb -0.0031 -1.658 -0.592 -0.553 -0.5229 0.6273 0.5772 Bcc 0.0512 27.333 9.753 9.117 0.3225 -0.4812 0.8151 Baa -0.1151 -61.412 -21.913 -20.485 0.6017 -0.0147 0.7986 11 H(1) Bbb -0.1028 -54.828 -19.564 -18.289 0.7017 0.4875 -0.5197 Bcc 0.2179 116.240 41.477 38.774 -0.3817 0.8730 0.3036 Baa -0.0167 -2.234 -0.797 -0.745 -0.3652 -0.5386 0.7593 12 C(13) Bbb -0.0108 -1.452 -0.518 -0.484 0.9236 -0.3119 0.2229 Bcc 0.0275 3.686 1.315 1.230 0.1168 0.7827 0.6114 Baa -0.0076 -4.076 -1.455 -1.360 0.4891 0.7446 -0.4542 13 H(1) Bbb -0.0060 -3.210 -1.145 -1.071 0.6968 -0.6468 -0.3100 Bcc 0.0137 7.286 2.600 2.430 0.5246 0.1649 0.8352 Baa -0.0080 -4.252 -1.517 -1.418 0.0017 -0.2218 0.9751 14 H(1) Bbb -0.0060 -3.196 -1.140 -1.066 0.7000 -0.6961 -0.1596 Bcc 0.0140 7.448 2.657 2.484 0.7142 0.6828 0.1541 Baa -0.0073 -3.892 -1.389 -1.298 -0.1845 -0.5992 0.7791 15 H(1) Bbb -0.0028 -1.510 -0.539 -0.504 0.9800 -0.1725 0.0995 Bcc 0.0101 5.402 1.928 1.802 0.0747 0.7818 0.6190 Baa -0.2110 15.271 5.449 5.094 0.9457 0.2886 0.1497 16 O(17) Bbb -0.1354 9.794 3.495 3.267 -0.1763 0.0684 0.9819 Bcc 0.3464 -25.065 -8.944 -8.361 -0.2732 0.9550 -0.1156 Baa -0.8152 58.985 21.047 19.675 -0.1622 -0.1864 0.9690 17 O(17) Bbb -0.7901 57.174 20.401 19.071 0.9237 0.3168 0.2156 Bcc 1.6053 -116.159 -41.448 -38.746 -0.3471 0.9300 0.1208 Baa -0.0019 -1.010 -0.360 -0.337 -0.1689 0.8494 -0.5000 18 H(1) Bbb -0.0012 -0.618 -0.221 -0.206 -0.1803 0.4721 0.8629 Bcc 0.0031 1.628 0.581 0.543 0.9690 0.2358 0.0734 Baa -0.0162 1.172 0.418 0.391 -0.4809 0.5244 0.7027 19 O(17) Bbb -0.0018 0.131 0.047 0.044 0.2418 0.8497 -0.4686 Bcc 0.0180 -1.303 -0.465 -0.435 0.8428 0.0554 0.5354 Baa -0.0090 0.649 0.232 0.216 0.3313 -0.6309 0.7016 20 O(17) Bbb -0.0072 0.520 0.186 0.173 -0.0686 0.7255 0.6848 Bcc 0.0162 -1.169 -0.417 -0.390 0.9410 0.2750 -0.1971 --------------------------------------------------------------------------------- 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 -0.000914480 0.000501850 -0.000557658 2 1 0.001499072 -0.000476098 -0.003694286 3 1 -0.000895562 0.004014618 -0.000193317 4 1 -0.003147372 -0.000906812 -0.000611556 5 6 0.003317984 0.000265856 -0.006208286 6 1 0.002704385 0.002140788 0.000273052 7 6 -0.003439818 -0.000697270 -0.002852260 8 1 0.001410084 -0.000879398 -0.003084671 9 6 -0.003004769 0.002110430 0.003620892 10 1 0.001428310 -0.002380632 0.003010719 11 1 0.003097932 -0.012423730 -0.001427517 12 6 0.000115592 -0.000347648 -0.000185055 13 1 -0.001969831 0.001323580 -0.002950998 14 1 -0.003213976 -0.001998656 0.001900795 15 1 0.001456025 -0.003770399 -0.002354608 16 8 0.009889046 0.009078276 0.006587107 17 8 -0.016700159 0.005979293 0.004559563 18 1 0.005974729 0.004884466 0.009026564 19 8 -0.006156036 -0.009020696 0.011687755 20 8 0.008548843 0.002602182 -0.016546236 ------------------------------------------------------------------- Cartesian Forces: Max 0.016700159 RMS 0.005343461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017948926 RMS 0.004098450 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 --- -0.21872 0.00124 0.00214 0.00286 0.00392 Eigenvalues --- 0.00979 0.01141 0.02402 0.03135 0.03965 Eigenvalues --- 0.04302 0.04419 0.04602 0.05560 0.05590 Eigenvalues --- 0.05695 0.06264 0.06743 0.07632 0.09742 Eigenvalues --- 0.11372 0.11892 0.12209 0.13169 0.14080 Eigenvalues --- 0.14354 0.15073 0.16531 0.17244 0.18257 Eigenvalues --- 0.19442 0.20856 0.22927 0.24160 0.25617 Eigenvalues --- 0.26918 0.28034 0.29454 0.30738 0.31072 Eigenvalues --- 0.31856 0.32511 0.33027 0.33072 0.33361 Eigenvalues --- 0.33601 0.33727 0.33787 0.34130 0.41114 Eigenvalues --- 0.48847 0.48955 0.61812 1.09428 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92264 0.15795 0.12613 0.10936 0.10900 D37 D26 D30 D6 D8 1 -0.08544 -0.06081 0.05984 0.05926 -0.05827 RFO step: Lambda0=3.636054467D-04 Lambda=-4.61159196D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05248616 RMS(Int)= 0.00250318 Iteration 2 RMS(Cart)= 0.00243323 RMS(Int)= 0.00003326 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00003283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07146 -0.00398 0.00000 -0.01212 -0.01212 2.05934 R2 2.06867 -0.00410 0.00000 -0.01171 -0.01171 2.05697 R3 2.06505 -0.00319 0.00000 -0.00998 -0.00998 2.05508 R4 2.88537 -0.00673 0.00000 -0.01810 -0.01810 2.86727 R5 2.06793 -0.00339 0.00000 -0.00945 -0.00945 2.05849 R6 2.95071 -0.00826 0.00000 -0.02096 -0.02096 2.92975 R7 2.70475 -0.01073 0.00000 -0.02929 -0.02929 2.67546 R8 2.08087 -0.00339 0.00000 -0.00901 -0.00901 2.07186 R9 2.86724 -0.00781 0.00000 -0.02044 -0.02044 2.84679 R10 2.70945 -0.00940 0.00000 -0.02757 -0.02757 2.68188 R11 2.06557 -0.00406 0.00000 -0.01125 -0.01125 2.05433 R12 2.85208 -0.00685 0.00000 -0.01445 -0.01445 2.83763 R13 2.18641 -0.01287 0.00000 0.02586 0.02586 2.21227 R14 2.07079 -0.00367 0.00000 -0.01112 -0.01112 2.05967 R15 2.06960 -0.00421 0.00000 -0.01240 -0.01240 2.05719 R16 2.08229 -0.00459 0.00000 -0.01439 -0.01439 2.06791 R17 2.68908 -0.01533 0.00000 -0.06699 -0.06699 2.62209 R18 1.84126 -0.01185 0.00000 -0.02411 -0.02411 1.81715 R19 2.76438 -0.01795 0.00000 -0.07380 -0.07380 2.69058 A1 1.89140 0.00049 0.00000 0.00318 0.00318 1.89457 A2 1.89887 0.00066 0.00000 0.00111 0.00110 1.89997 A3 1.91807 -0.00037 0.00000 -0.00279 -0.00279 1.91528 A4 1.88442 0.00073 0.00000 0.00195 0.00195 1.88637 A5 1.91129 -0.00020 0.00000 0.00261 0.00261 1.91390 A6 1.95836 -0.00123 0.00000 -0.00569 -0.00570 1.95266 A7 1.91797 0.00084 0.00000 -0.00034 -0.00037 1.91761 A8 1.98566 -0.00193 0.00000 -0.01131 -0.01133 1.97433 A9 1.98018 0.00017 0.00000 0.00316 0.00310 1.98329 A10 1.87770 0.00033 0.00000 0.00318 0.00318 1.88088 A11 1.79414 0.00018 0.00000 0.01111 0.01110 1.80525 A12 1.89600 0.00065 0.00000 -0.00349 -0.00350 1.89250 A13 1.88690 0.00055 0.00000 -0.00370 -0.00382 1.88309 A14 1.98098 -0.00229 0.00000 -0.01653 -0.01659 1.96439 A15 1.94981 0.00036 0.00000 0.00273 0.00280 1.95260 A16 1.93391 0.00022 0.00000 -0.00379 -0.00396 1.92995 A17 1.89002 0.00014 0.00000 0.00890 0.00890 1.89892 A18 1.82047 0.00112 0.00000 0.01391 0.01393 1.83440 A19 1.96298 0.00048 0.00000 -0.00247 -0.00254 1.96044 A20 2.07065 -0.00163 0.00000 -0.01003 -0.01009 2.06057 A21 2.01195 0.00124 0.00000 0.00014 0.00006 2.01201 A22 1.95704 -0.00109 0.00000 -0.00601 -0.00602 1.95102 A23 1.93999 -0.00013 0.00000 0.00019 0.00019 1.94017 A24 1.92853 -0.00101 0.00000 -0.00305 -0.00306 1.92547 A25 1.88783 0.00068 0.00000 0.00127 0.00126 1.88909 A26 1.87259 0.00089 0.00000 0.00267 0.00265 1.87525 A27 1.87455 0.00079 0.00000 0.00558 0.00559 1.88013 A28 1.89551 -0.00328 0.00000 0.00433 0.00433 1.89984 A29 1.74016 -0.00042 0.00000 0.00835 0.00835 1.74851 A30 1.87471 -0.00265 0.00000 0.01064 0.01064 1.88535 A31 1.73894 -0.00082 0.00000 0.02119 0.02119 1.76013 D1 -1.02642 0.00024 0.00000 0.00420 0.00420 -1.02222 D2 1.08004 -0.00004 0.00000 0.00034 0.00035 1.08039 D3 -3.02381 -0.00062 0.00000 -0.01125 -0.01125 -3.03506 D4 1.04935 0.00050 0.00000 0.00799 0.00799 1.05733 D5 -3.12737 0.00022 0.00000 0.00413 0.00414 -3.12324 D6 -0.94804 -0.00036 0.00000 -0.00746 -0.00747 -0.95550 D7 -3.14159 0.00049 0.00000 0.00854 0.00853 -3.13307 D8 -1.03513 0.00021 0.00000 0.00468 0.00468 -1.03045 D9 1.14421 -0.00037 0.00000 -0.00692 -0.00692 1.13728 D10 -0.70808 0.00029 0.00000 -0.00782 -0.00783 -0.71591 D11 1.44476 -0.00058 0.00000 -0.02660 -0.02655 1.41821 D12 -2.78601 -0.00045 0.00000 -0.01803 -0.01801 -2.80402 D13 1.42082 0.00034 0.00000 -0.01330 -0.01333 1.40749 D14 -2.70952 -0.00053 0.00000 -0.03209 -0.03206 -2.74158 D15 -0.65711 -0.00040 0.00000 -0.02352 -0.02352 -0.68063 D16 -2.93179 0.00101 0.00000 -0.00059 -0.00063 -2.93243 D17 -0.77895 0.00013 0.00000 -0.01937 -0.01936 -0.79831 D18 1.27347 0.00027 0.00000 -0.01080 -0.01082 1.26265 D19 -1.03712 0.00145 0.00000 0.01900 0.01903 -1.01809 D20 -3.10731 0.00026 0.00000 0.01098 0.01095 -3.09635 D21 1.18971 -0.00046 0.00000 0.00356 0.00356 1.19327 D22 2.06414 0.00026 0.00000 0.04442 0.04435 2.10850 D23 -1.79660 0.00094 0.00000 0.02888 0.02884 -1.76776 D24 -2.09216 -0.00051 0.00000 0.02490 0.02492 -2.06724 D25 0.33028 0.00017 0.00000 0.00936 0.00941 0.33969 D26 -0.06203 0.00037 0.00000 0.04117 0.04118 -0.02085 D27 2.36041 0.00105 0.00000 0.02563 0.02567 2.38608 D28 1.13901 0.00112 0.00000 0.00780 0.00779 1.14680 D29 -0.93707 0.00013 0.00000 0.00504 0.00508 -0.93199 D30 -2.99754 -0.00075 0.00000 -0.00184 -0.00186 -2.99940 D31 0.88991 -0.00028 0.00000 0.00718 0.00718 0.89710 D32 3.00547 -0.00025 0.00000 0.00474 0.00474 3.01021 D33 -1.19824 0.00000 0.00000 0.00986 0.00985 -1.18839 D34 -2.99019 0.00007 0.00000 -0.00997 -0.00996 -3.00015 D35 -0.87463 0.00010 0.00000 -0.01241 -0.01241 -0.88704 D36 1.20485 0.00035 0.00000 -0.00729 -0.00730 1.19755 D37 -0.95712 0.00115 0.00000 0.01893 0.01893 -0.93819 D38 -2.33691 0.00118 0.00000 0.15371 0.15371 -2.18320 Item Value Threshold Converged? Maximum Force 0.017949 0.000450 NO RMS Force 0.004098 0.000300 NO Maximum Displacement 0.183314 0.001800 NO RMS Displacement 0.052337 0.001200 NO Predicted change in Energy=-2.239332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772439 -1.413685 1.457304 2 1 0 0.283163 -1.188181 2.404574 3 1 0 0.985210 -2.480630 1.422801 4 1 0 1.718599 -0.879276 1.414362 5 6 0 -0.141858 -1.038043 0.306159 6 1 0 -1.080945 -1.584267 0.385764 7 6 0 -0.476848 0.475089 0.263572 8 1 0 -0.652728 0.810251 1.292545 9 6 0 0.614339 1.290518 -0.379702 10 1 0 0.262179 1.837667 -1.250565 11 1 0 1.319848 0.292467 -0.959200 12 6 0 1.552821 2.046447 0.516205 13 1 0 1.979861 1.405639 1.287537 14 1 0 2.370334 2.486204 -0.052461 15 1 0 1.023247 2.859826 1.021612 16 8 0 0.355606 -1.422278 -0.962444 17 8 0 1.594389 -0.828249 -1.156983 18 1 0 -3.109668 -0.403061 -0.544497 19 8 0 -1.638635 0.737964 -0.507948 20 8 0 -2.751442 0.148854 0.156735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089754 0.000000 3 H 1.088501 1.768382 0.000000 4 H 1.087500 1.770994 1.761325 0.000000 5 C 1.517294 2.146283 2.144348 2.171318 0.000000 6 H 2.147634 2.468455 2.479498 3.064715 1.089304 7 C 2.559919 2.815666 3.495383 2.824644 1.550355 8 H 2.646533 2.471079 3.678275 2.914195 2.156418 9 C 3.272965 3.742435 4.196204 3.024246 2.542526 10 H 4.261949 4.745128 5.130044 4.074896 3.294897 11 H 3.008339 3.818640 3.670965 2.676898 2.346908 12 C 3.669765 3.954844 4.651723 3.064967 3.525640 13 H 3.071690 3.294611 4.013816 2.303298 3.381771 14 H 4.476806 4.888191 5.363247 3.728644 4.342814 15 H 4.302979 4.341275 5.355640 3.823435 4.130705 16 O 2.455404 3.375924 2.684382 2.793172 1.415790 17 O 2.802291 3.812290 3.123580 2.574850 2.280209 18 H 4.483228 4.563413 4.995457 5.232216 3.151939 19 O 3.782207 3.985741 4.579488 4.193062 2.461162 20 O 4.068261 4.006155 4.741274 4.756043 2.870711 6 7 8 9 10 6 H 0.000000 7 C 2.149608 0.000000 8 H 2.596024 1.096382 0.000000 9 C 3.424079 1.506457 2.152330 0.000000 10 H 4.023828 2.166884 2.891374 1.087102 0.000000 11 H 3.330896 2.180972 3.038011 1.352651 1.895046 12 C 4.487296 2.579252 2.644868 1.501608 2.197913 13 H 4.372788 2.819547 2.699081 2.158145 3.095003 14 H 5.354634 3.500129 3.709011 2.149481 2.510054 15 H 4.958013 2.917512 2.661400 2.143272 2.605153 16 O 1.976762 2.407508 3.329550 2.786717 3.273986 17 O 3.179473 2.829609 3.705996 2.460454 2.981719 18 H 2.525144 2.890652 3.299001 4.094337 4.109592 19 O 2.550000 1.419188 2.054024 2.323285 2.318171 20 O 2.418000 2.300353 2.476311 3.594390 3.730213 11 12 13 14 15 11 H 0.000000 12 C 2.303810 0.000000 13 H 2.592797 1.089932 0.000000 14 H 2.595800 1.088621 1.765130 0.000000 15 H 3.256212 1.094290 1.760820 1.762915 0.000000 16 O 1.967263 3.956233 3.962037 4.490371 4.766407 17 O 1.170682 3.326434 3.333845 3.578779 4.321386 18 H 4.502927 5.372521 5.703600 6.214529 5.493643 19 O 3.025677 3.598112 4.094273 4.397231 3.731952 20 O 4.223901 4.717707 5.024287 5.633787 4.727119 16 17 18 19 20 16 O 0.000000 17 O 1.387551 0.000000 18 H 3.636153 4.762780 0.000000 19 O 2.974931 3.650577 1.862045 0.000000 20 O 3.657153 4.644010 0.961594 1.423795 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 0.808608 -1.398333 1.466490 2 1 0 0.334690 -1.162454 2.419027 3 1 0 1.024320 -2.464959 1.441753 4 1 0 1.752119 -0.861556 1.400804 5 6 0 -0.126294 -1.040063 0.326410 6 1 0 -1.062073 -1.588170 0.428779 7 6 0 -0.467000 0.471360 0.270557 8 1 0 -0.626550 0.818895 1.298087 9 6 0 0.610415 1.282030 -0.401309 10 1 0 0.241740 1.817075 -1.272858 11 1 0 1.309336 0.278973 -0.980145 12 6 0 1.561405 2.052100 0.469000 13 1 0 2.003577 1.422386 1.240942 14 1 0 2.367703 2.487215 -0.118924 15 1 0 1.037755 2.870119 0.973090 16 8 0 0.350899 -1.438679 -0.945539 17 8 0 1.584223 -0.843282 -1.168500 18 1 0 -3.110181 -0.425102 -0.481648 19 8 0 -1.642552 0.720878 -0.484368 20 8 0 -2.741976 0.136709 0.206433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7894787 1.3696146 1.0700911 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 516.3553572919 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 = 516.3428457100 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.006354 -0.007899 0.000608 Ang= 1.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -497.817566634 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000145361 -0.000049467 0.000021929 2 1 0.000003138 0.000026008 -0.000000263 3 1 0.000006938 -0.000020398 -0.000000195 4 1 -0.000069361 -0.000071273 -0.000034721 5 6 -0.000259910 -0.000079246 0.000382038 6 1 0.000007242 -0.000046634 0.000228106 7 6 0.000195744 0.000043006 0.000055727 8 1 -0.000178313 0.000013036 -0.000039486 9 6 -0.000076453 0.000345119 0.000061610 10 1 -0.000140285 0.000240278 0.000190941 11 1 0.000218390 0.000057517 -0.000285880 12 6 0.000030071 0.000152430 0.000105630 13 1 -0.000011693 0.000022154 -0.000001106 14 1 0.000027705 -0.000006477 -0.000024119 15 1 0.000009363 0.000041107 0.000032763 16 8 -0.000975084 -0.000437560 -0.000205812 17 8 0.001433750 -0.000281349 -0.000384956 18 1 -0.000171856 -0.000564701 -0.000143893 19 8 0.001336150 0.000887959 -0.000737306 20 8 -0.001530898 -0.000271508 0.000778993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530898 RMS 0.000423890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002555119 RMS 0.000546479 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 --- -0.21661 -0.00099 0.00167 0.00216 0.00373 Eigenvalues --- 0.00980 0.01132 0.02387 0.03135 0.03964 Eigenvalues --- 0.04301 0.04422 0.04601 0.05563 0.05592 Eigenvalues --- 0.05697 0.06264 0.06743 0.07637 0.09741 Eigenvalues --- 0.11389 0.11892 0.12209 0.13173 0.14081 Eigenvalues --- 0.14354 0.15073 0.16536 0.17374 0.18259 Eigenvalues --- 0.19459 0.20855 0.23020 0.24188 0.25818 Eigenvalues --- 0.26929 0.28118 0.29581 0.30755 0.31067 Eigenvalues --- 0.31872 0.32490 0.33027 0.33072 0.33361 Eigenvalues --- 0.33612 0.33732 0.33825 0.34125 0.41393 Eigenvalues --- 0.48902 0.48954 0.61810 1.10160 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 0.92415 -0.15267 -0.12526 -0.10856 -0.10697 D37 D30 D6 D26 D8 1 0.08374 -0.05942 -0.05867 0.05823 0.05781 RFO step: Lambda0=8.798157929D-06 Lambda=-1.33084076D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11185939 RMS(Int)= 0.03941713 Iteration 2 RMS(Cart)= 0.03764628 RMS(Int)= 0.01785489 Iteration 3 RMS(Cart)= 0.02969420 RMS(Int)= 0.00255466 Iteration 4 RMS(Cart)= 0.00235636 RMS(Int)= 0.00003305 Iteration 5 RMS(Cart)= 0.00000819 RMS(Int)= 0.00003271 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 0.00000 0.00000 -0.00010 -0.00010 2.05923 R2 2.05697 0.00002 0.00000 -0.00008 -0.00008 2.05689 R3 2.05508 -0.00009 0.00000 -0.00269 -0.00269 2.05239 R4 2.86727 0.00007 0.00000 0.00039 0.00039 2.86766 R5 2.05849 0.00003 0.00000 0.00098 0.00098 2.05946 R6 2.92975 0.00098 0.00000 -0.00314 -0.00314 2.92661 R7 2.67546 0.00120 0.00000 0.00343 0.00343 2.67889 R8 2.07186 0.00000 0.00000 0.00004 0.00004 2.07190 R9 2.84679 0.00016 0.00000 0.00084 0.00084 2.84763 R10 2.68188 0.00037 0.00000 0.00823 0.00823 2.69010 R11 2.05433 0.00001 0.00000 0.00024 0.00024 2.05456 R12 2.83763 0.00021 0.00000 0.00331 0.00331 2.84094 R13 2.21227 -0.00005 0.00000 0.02369 0.02369 2.23596 R14 2.05967 -0.00002 0.00000 -0.00187 -0.00187 2.05781 R15 2.05719 0.00003 0.00000 0.00000 0.00000 2.05719 R16 2.06791 0.00004 0.00000 -0.00033 -0.00033 2.06758 R17 2.62209 0.00147 0.00000 0.01143 0.01143 2.63353 R18 1.81715 0.00049 0.00000 0.00478 0.00478 1.82193 R19 2.69058 0.00197 0.00000 0.00219 0.00219 2.69277 A1 1.89457 0.00001 0.00000 0.00001 0.00001 1.89459 A2 1.89997 0.00002 0.00000 0.00210 0.00210 1.90207 A3 1.91528 0.00000 0.00000 0.00208 0.00207 1.91735 A4 1.88637 0.00000 0.00000 -0.00184 -0.00184 1.88453 A5 1.91390 0.00001 0.00000 -0.00315 -0.00315 1.91075 A6 1.95266 -0.00003 0.00000 0.00076 0.00075 1.95341 A7 1.91761 0.00025 0.00000 -0.01323 -0.01324 1.90437 A8 1.97433 -0.00013 0.00000 0.01276 0.01278 1.98711 A9 1.98329 -0.00063 0.00000 0.00122 0.00124 1.98452 A10 1.88088 -0.00050 0.00000 0.00299 0.00303 1.88391 A11 1.80525 -0.00026 0.00000 0.00577 0.00577 1.81101 A12 1.89250 0.00126 0.00000 -0.01008 -0.01009 1.88241 A13 1.88309 -0.00035 0.00000 0.00100 0.00100 1.88409 A14 1.96439 0.00146 0.00000 -0.00509 -0.00510 1.95929 A15 1.95260 -0.00049 0.00000 0.00153 0.00147 1.95408 A16 1.92995 -0.00049 0.00000 0.00757 0.00758 1.93754 A17 1.89892 0.00025 0.00000 0.00475 0.00476 1.90368 A18 1.83440 -0.00040 0.00000 -0.00938 -0.00940 1.82501 A19 1.96044 -0.00005 0.00000 -0.00844 -0.00863 1.95182 A20 2.06057 0.00008 0.00000 0.00182 0.00169 2.06226 A21 2.01201 -0.00011 0.00000 -0.01500 -0.01514 1.99688 A22 1.95102 0.00001 0.00000 0.00715 0.00715 1.95817 A23 1.94017 -0.00003 0.00000 -0.00358 -0.00358 1.93659 A24 1.92547 0.00005 0.00000 -0.00258 -0.00259 1.92288 A25 1.88909 0.00000 0.00000 -0.00086 -0.00086 1.88823 A26 1.87525 -0.00003 0.00000 -0.00003 -0.00003 1.87521 A27 1.88013 -0.00001 0.00000 -0.00020 -0.00021 1.87993 A28 1.89984 0.00256 0.00000 0.00226 0.00226 1.90209 A29 1.74851 0.00060 0.00000 0.00643 0.00643 1.75495 A30 1.88535 0.00050 0.00000 0.03318 0.03318 1.91853 A31 1.76013 0.00038 0.00000 0.01953 0.01953 1.77966 D1 -1.02222 -0.00002 0.00000 -0.03908 -0.03906 -1.06128 D2 1.08039 -0.00056 0.00000 -0.03607 -0.03609 1.04430 D3 -3.03506 0.00053 0.00000 -0.03835 -0.03834 -3.07340 D4 1.05733 0.00000 0.00000 -0.03972 -0.03970 1.01763 D5 -3.12324 -0.00055 0.00000 -0.03671 -0.03674 3.12321 D6 -0.95550 0.00054 0.00000 -0.03899 -0.03899 -0.99449 D7 -3.13307 -0.00002 0.00000 -0.04365 -0.04363 3.10649 D8 -1.03045 -0.00057 0.00000 -0.04064 -0.04067 -1.07112 D9 1.13728 0.00052 0.00000 -0.04292 -0.04292 1.09437 D10 -0.71591 -0.00019 0.00000 -0.10973 -0.10975 -0.82566 D11 1.41821 -0.00012 0.00000 -0.10277 -0.10279 1.31542 D12 -2.80402 0.00002 0.00000 -0.11715 -0.11717 -2.92119 D13 1.40749 -0.00031 0.00000 -0.11616 -0.11614 1.29134 D14 -2.74158 -0.00023 0.00000 -0.10920 -0.10919 -2.85076 D15 -0.68063 -0.00010 0.00000 -0.12358 -0.12357 -0.80419 D16 -2.93243 -0.00025 0.00000 -0.11283 -0.11282 -3.04525 D17 -0.79831 -0.00018 0.00000 -0.10588 -0.10587 -0.90417 D18 1.26265 -0.00004 0.00000 -0.12025 -0.12025 1.14240 D19 -1.01809 0.00042 0.00000 0.00430 0.00429 -1.01379 D20 -3.09635 0.00062 0.00000 0.01599 0.01600 -3.08036 D21 1.19327 0.00078 0.00000 0.01404 0.01403 1.20730 D22 2.10850 0.00006 0.00000 0.14687 0.14689 2.25539 D23 -1.76776 -0.00009 0.00000 0.11372 0.11374 -1.65402 D24 -2.06724 0.00025 0.00000 0.15002 0.15003 -1.91722 D25 0.33969 0.00011 0.00000 0.11687 0.11688 0.45656 D26 -0.02085 0.00008 0.00000 0.15411 0.15408 0.13323 D27 2.38608 -0.00007 0.00000 0.12096 0.12093 2.50701 D28 1.14680 -0.00059 0.00000 -0.02982 -0.02982 1.11698 D29 -0.93199 -0.00001 0.00000 -0.03508 -0.03509 -0.96708 D30 -2.99940 0.00065 0.00000 -0.04123 -0.04122 -3.04062 D31 0.89710 0.00006 0.00000 -0.00654 -0.00658 0.89052 D32 3.01021 0.00004 0.00000 -0.00520 -0.00524 3.00497 D33 -1.18839 0.00005 0.00000 -0.00943 -0.00947 -1.19785 D34 -3.00015 -0.00006 0.00000 -0.03771 -0.03767 -3.03782 D35 -0.88704 -0.00008 0.00000 -0.03636 -0.03633 -0.92337 D36 1.19755 -0.00007 0.00000 -0.04060 -0.04056 1.15699 D37 -0.93819 -0.00052 0.00000 0.02650 0.02650 -0.91169 D38 -2.18320 0.00051 0.00000 0.56009 0.56009 -1.62311 Item Value Threshold Converged? Maximum Force 0.002555 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.562351 0.001800 NO RMS Displacement 0.135346 0.001200 NO Predicted change in Energy=-7.951785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795644 -1.342536 1.443823 2 1 0 0.380598 -1.051989 2.408584 3 1 0 0.968342 -2.417185 1.450605 4 1 0 1.754092 -0.849882 1.308800 5 6 0 -0.181497 -0.994058 0.336320 6 1 0 -1.111760 -1.538634 0.496806 7 6 0 -0.520441 0.514738 0.251989 8 1 0 -0.750398 0.866523 1.264642 9 6 0 0.599158 1.318065 -0.357857 10 1 0 0.245986 1.957172 -1.163385 11 1 0 1.237144 0.298868 -1.022564 12 6 0 1.587990 1.972368 0.566365 13 1 0 1.995349 1.272934 1.294822 14 1 0 2.417388 2.402652 0.007755 15 1 0 1.105973 2.781753 1.122819 16 8 0 0.239659 -1.417431 -0.949368 17 8 0 1.475855 -0.840532 -1.234205 18 1 0 -2.812724 -0.700644 -0.478040 19 8 0 -1.639763 0.762554 -0.591915 20 8 0 -2.806687 0.158519 -0.040626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089699 0.000000 3 H 1.088459 1.768312 0.000000 4 H 1.086076 1.771118 1.758963 0.000000 5 C 1.517499 2.147925 2.142207 2.170946 0.000000 6 H 2.138571 2.473631 2.451206 3.057257 1.089820 7 C 2.569438 2.813789 3.499904 2.855265 1.548696 8 H 2.702275 2.503686 3.710982 3.036522 2.155734 9 C 3.219232 3.649400 4.166404 2.968435 2.537167 10 H 4.241194 4.672487 5.146819 4.033067 3.337906 11 H 2.995363 3.785666 3.683174 2.649928 2.351759 12 C 3.519422 3.741430 4.520400 2.922994 3.461746 13 H 2.881350 3.041900 3.833535 2.136527 3.285824 14 H 4.326520 4.674081 5.235683 3.565341 4.289498 15 H 4.148386 4.108155 5.211079 3.693700 4.066068 16 O 2.458067 3.380718 2.700066 2.777578 1.417608 17 O 2.808296 3.809752 3.154617 2.558198 2.288435 18 H 4.138346 4.318952 4.578498 4.906208 2.769952 19 O 3.808785 4.046902 4.591823 4.210810 2.464518 20 O 4.175350 4.197945 4.807169 4.861947 2.891738 6 7 8 9 10 6 H 0.000000 7 C 2.150797 0.000000 8 H 2.550477 1.096403 0.000000 9 C 3.437792 1.506900 2.158170 0.000000 10 H 4.101264 2.161321 2.842115 1.087228 0.000000 11 H 3.346976 2.181786 3.082835 1.373908 1.937058 12 C 4.429517 2.582440 2.679281 1.503359 2.189347 13 H 4.265662 2.826935 2.775826 2.163963 3.093742 14 H 5.312983 3.500672 3.738225 2.148479 2.506992 15 H 4.896527 2.922829 2.671018 2.142814 2.578031 16 O 1.983038 2.398809 3.331441 2.821712 3.381389 17 O 3.190532 2.833854 3.756924 2.489202 3.056917 18 H 2.132095 2.695303 3.121881 3.966178 4.109671 19 O 2.599917 1.423541 2.061209 2.318651 2.304288 20 O 2.458036 2.332260 2.536398 3.611781 3.716794 11 12 13 14 15 11 H 0.000000 12 C 2.334179 0.000000 13 H 2.625635 1.088944 0.000000 14 H 2.623060 1.088618 1.763780 0.000000 15 H 3.283991 1.094114 1.759861 1.762638 0.000000 16 O 1.986459 3.950466 3.918789 4.500181 4.762101 17 O 1.183220 3.341712 3.336554 3.598221 4.337434 18 H 4.206776 5.253767 5.491414 6.100862 5.481426 19 O 2.945685 3.636434 4.127264 4.417013 3.815305 20 O 4.163709 4.792877 5.107337 5.685898 4.852203 16 17 18 19 20 16 O 0.000000 17 O 1.393602 0.000000 18 H 3.170643 4.356979 0.000000 19 O 2.900403 3.562233 1.878764 0.000000 20 O 3.548191 4.556633 0.964122 1.424952 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 0.910329 -1.341689 1.445715 2 1 0 0.596423 -1.001616 2.432253 3 1 0 1.040871 -2.421836 1.477073 4 1 0 1.871007 -0.894757 1.207151 5 6 0 -0.149169 -0.989686 0.417921 6 1 0 -1.081509 -1.488798 0.681240 7 6 0 -0.435258 0.528387 0.308076 8 1 0 -0.558240 0.923403 1.323427 9 6 0 0.654703 1.262776 -0.429084 10 1 0 0.254919 1.888790 -1.223025 11 1 0 1.189325 0.195788 -1.109774 12 6 0 1.748284 1.905440 0.377858 13 1 0 2.192624 1.214310 1.092490 14 1 0 2.539577 2.281305 -0.268416 15 1 0 1.350832 2.752699 0.944665 16 8 0 0.136440 -1.473435 -0.883626 17 8 0 1.363160 -0.959144 -1.299305 18 1 0 -2.830112 -0.612978 -0.167972 19 8 0 -1.616187 0.794738 -0.440879 20 8 0 -2.750794 0.259380 0.234805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8060858 1.3681854 1.0851818 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 517.0941655062 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 = 517.0813946822 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999076 0.012544 -0.030508 0.027545 Ang= 4.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.816053196 A.U. after 16 cycles NFock= 16 Conv=0.67D-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 -0.000572904 -0.000439150 0.000123506 2 1 0.000069971 0.000117070 0.000132837 3 1 -0.000183816 -0.000076063 0.000086340 4 1 0.000024550 -0.000364943 -0.000180182 5 6 0.000964202 0.000767232 -0.001328195 6 1 0.000367628 -0.001156443 -0.000182993 7 6 -0.000411918 0.001375358 0.000502465 8 1 -0.000034913 0.000168066 0.000340999 9 6 -0.000376122 -0.000973588 -0.000023112 10 1 0.000540056 -0.001005359 -0.001016220 11 1 -0.000061366 -0.001607669 0.000384254 12 6 0.000271265 -0.000762935 -0.000531268 13 1 -0.000015581 0.000399231 -0.000010532 14 1 -0.000031241 0.000145308 -0.000023127 15 1 -0.000138921 0.000095118 -0.000108274 16 8 0.001486747 0.000185447 0.000354066 17 8 -0.003247013 0.003934565 0.001827503 18 1 -0.002032755 0.001738764 -0.001985984 19 8 -0.001390356 -0.002492433 0.000375524 20 8 0.004772487 -0.000047576 0.001262392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772487 RMS 0.001230497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008975786 RMS 0.001791819 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 --- -0.21647 0.00041 0.00213 0.00322 0.00810 Eigenvalues --- 0.01065 0.01172 0.02391 0.03135 0.03964 Eigenvalues --- 0.04303 0.04425 0.04606 0.05564 0.05594 Eigenvalues --- 0.05702 0.06265 0.06745 0.07642 0.09738 Eigenvalues --- 0.11391 0.11892 0.12209 0.13176 0.14083 Eigenvalues --- 0.14354 0.15074 0.16535 0.17395 0.18260 Eigenvalues --- 0.19466 0.20869 0.23031 0.24190 0.25835 Eigenvalues --- 0.26931 0.28127 0.29586 0.30756 0.31068 Eigenvalues --- 0.31872 0.32492 0.33027 0.33072 0.33361 Eigenvalues --- 0.33612 0.33733 0.33825 0.34126 0.41399 Eigenvalues --- 0.48903 0.48955 0.61815 1.10837 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92457 0.15221 0.12512 0.10817 0.10689 D37 D26 D30 D6 D8 1 -0.08430 -0.06132 0.06031 0.05922 -0.05671 RFO step: Lambda0=3.505379961D-05 Lambda=-2.96034221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04260803 RMS(Int)= 0.02457303 Iteration 2 RMS(Cart)= 0.03579503 RMS(Int)= 0.00476427 Iteration 3 RMS(Cart)= 0.00594041 RMS(Int)= 0.00009130 Iteration 4 RMS(Cart)= 0.00011597 RMS(Int)= 0.00001297 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00012 0.00000 0.00038 0.00038 2.05961 R2 2.05689 0.00005 0.00000 0.00023 0.00023 2.05712 R3 2.05239 -0.00012 0.00000 0.00096 0.00096 2.05335 R4 2.86766 -0.00013 0.00000 0.00003 0.00003 2.86769 R5 2.05946 0.00024 0.00000 -0.00026 -0.00026 2.05921 R6 2.92661 -0.00151 0.00000 0.00274 0.00274 2.92935 R7 2.67889 -0.00362 0.00000 -0.00240 -0.00240 2.67649 R8 2.07190 0.00038 0.00000 0.00100 0.00100 2.07290 R9 2.84763 -0.00024 0.00000 -0.00139 -0.00139 2.84623 R10 2.69010 -0.00099 0.00000 -0.00664 -0.00664 2.68346 R11 2.05456 -0.00001 0.00000 -0.00020 -0.00020 2.05436 R12 2.84094 -0.00041 0.00000 -0.00194 -0.00194 2.83900 R13 2.23596 -0.00147 0.00000 -0.01660 -0.01660 2.21936 R14 2.05781 -0.00027 0.00000 0.00031 0.00031 2.05812 R15 2.05719 0.00005 0.00000 0.00025 0.00025 2.05744 R16 2.06758 0.00008 0.00000 0.00046 0.00046 2.06804 R17 2.63353 -0.00242 0.00000 -0.00690 -0.00690 2.62663 R18 1.82193 -0.00064 0.00000 -0.00318 -0.00318 1.81875 R19 2.69277 -0.00324 0.00000 -0.00104 -0.00104 2.69173 A1 1.89459 -0.00003 0.00000 -0.00124 -0.00124 1.89335 A2 1.90207 0.00002 0.00000 0.00017 0.00017 1.90224 A3 1.91735 0.00015 0.00000 0.00101 0.00101 1.91836 A4 1.88453 -0.00002 0.00000 0.00055 0.00055 1.88508 A5 1.91075 -0.00014 0.00000 0.00013 0.00013 1.91088 A6 1.95341 0.00003 0.00000 -0.00067 -0.00067 1.95274 A7 1.90437 -0.00202 0.00000 0.00351 0.00351 1.90788 A8 1.98711 0.00187 0.00000 -0.00108 -0.00108 1.98603 A9 1.98452 0.00176 0.00000 -0.00221 -0.00220 1.98232 A10 1.88391 0.00205 0.00000 -0.00035 -0.00035 1.88357 A11 1.81101 0.00131 0.00000 -0.00204 -0.00204 1.80897 A12 1.88241 -0.00494 0.00000 0.00213 0.00213 1.88454 A13 1.88409 0.00129 0.00000 0.00347 0.00346 1.88755 A14 1.95929 -0.00443 0.00000 0.00201 0.00200 1.96129 A15 1.95408 0.00224 0.00000 -0.00263 -0.00263 1.95145 A16 1.93754 0.00205 0.00000 0.00077 0.00076 1.93830 A17 1.90368 -0.00105 0.00000 -0.00439 -0.00438 1.89929 A18 1.82501 -0.00005 0.00000 0.00041 0.00041 1.82542 A19 1.95182 -0.00026 0.00000 0.00508 0.00500 1.95682 A20 2.06226 0.00124 0.00000 0.00242 0.00236 2.06462 A21 1.99688 -0.00035 0.00000 0.00672 0.00665 2.00353 A22 1.95817 0.00051 0.00000 -0.00133 -0.00133 1.95684 A23 1.93659 -0.00002 0.00000 0.00086 0.00086 1.93745 A24 1.92288 -0.00036 0.00000 0.00090 0.00090 1.92379 A25 1.88823 -0.00007 0.00000 0.00066 0.00066 1.88889 A26 1.87521 -0.00006 0.00000 0.00016 0.00016 1.87537 A27 1.87993 -0.00002 0.00000 -0.00128 -0.00128 1.87864 A28 1.90209 -0.00898 0.00000 -0.00219 -0.00219 1.89991 A29 1.75495 -0.00121 0.00000 0.00006 0.00006 1.75501 A30 1.91853 0.00026 0.00000 -0.02115 -0.02115 1.89738 A31 1.77966 0.00054 0.00000 -0.01242 -0.01242 1.76724 D1 -1.06128 -0.00045 0.00000 -0.02207 -0.02207 -1.08335 D2 1.04430 0.00197 0.00000 -0.02071 -0.02071 1.02359 D3 -3.07340 -0.00180 0.00000 -0.02051 -0.02051 -3.09391 D4 1.01763 -0.00048 0.00000 -0.02290 -0.02290 0.99473 D5 3.12321 0.00193 0.00000 -0.02154 -0.02154 3.10167 D6 -0.99449 -0.00184 0.00000 -0.02134 -0.02134 -1.01583 D7 3.10649 -0.00059 0.00000 -0.02254 -0.02254 3.08395 D8 -1.07112 0.00182 0.00000 -0.02118 -0.02118 -1.09230 D9 1.09437 -0.00194 0.00000 -0.02098 -0.02098 1.07339 D10 -0.82566 0.00054 0.00000 0.03297 0.03296 -0.79269 D11 1.31542 0.00114 0.00000 0.03764 0.03765 1.35306 D12 -2.92119 -0.00036 0.00000 0.03773 0.03773 -2.88346 D13 1.29134 0.00065 0.00000 0.03648 0.03647 1.32782 D14 -2.85076 0.00126 0.00000 0.04115 0.04115 -2.80961 D15 -0.80419 -0.00025 0.00000 0.04124 0.04124 -0.76295 D16 -3.04525 0.00078 0.00000 0.03498 0.03497 -3.01028 D17 -0.90417 0.00139 0.00000 0.03965 0.03965 -0.86452 D18 1.14240 -0.00012 0.00000 0.03974 0.03974 1.18214 D19 -1.01379 -0.00234 0.00000 -0.01014 -0.01014 -1.02393 D20 -3.08036 -0.00164 0.00000 -0.01195 -0.01195 -3.09231 D21 1.20730 -0.00251 0.00000 -0.01149 -0.01149 1.19581 D22 2.25539 -0.00075 0.00000 -0.05108 -0.05109 2.20430 D23 -1.65402 -0.00022 0.00000 -0.03156 -0.03155 -1.68557 D24 -1.91722 -0.00071 0.00000 -0.04470 -0.04471 -1.96192 D25 0.45656 -0.00019 0.00000 -0.02517 -0.02517 0.43139 D26 0.13323 -0.00098 0.00000 -0.04926 -0.04927 0.08396 D27 2.50701 -0.00045 0.00000 -0.02974 -0.02973 2.47728 D28 1.11698 0.00212 0.00000 0.01460 0.01460 1.13159 D29 -0.96708 -0.00019 0.00000 0.01481 0.01481 -0.95227 D30 -3.04062 -0.00203 0.00000 0.01583 0.01583 -3.02479 D31 0.89052 -0.00040 0.00000 -0.01281 -0.01282 0.87769 D32 3.00497 -0.00015 0.00000 -0.01228 -0.01229 2.99268 D33 -1.19785 -0.00042 0.00000 -0.01275 -0.01276 -1.21062 D34 -3.03782 0.00021 0.00000 0.00645 0.00646 -3.03136 D35 -0.92337 0.00046 0.00000 0.00698 0.00699 -0.91638 D36 1.15699 0.00018 0.00000 0.00651 0.00652 1.16352 D37 -0.91169 0.00119 0.00000 -0.00862 -0.00862 -0.92032 D38 -1.62311 -0.00580 0.00000 -0.42255 -0.42255 -2.04566 Item Value Threshold Converged? Maximum Force 0.008976 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.391474 0.001800 NO RMS Displacement 0.074589 0.001200 NO Predicted change in Energy=-1.770588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805684 -1.371142 1.455548 2 1 0 0.381912 -1.077537 2.415807 3 1 0 0.969879 -2.447225 1.465376 4 1 0 1.769646 -0.885387 1.331111 5 6 0 -0.155382 -1.015939 0.336156 6 1 0 -1.084639 -1.569125 0.469872 7 6 0 -0.504237 0.492843 0.266699 8 1 0 -0.721337 0.840528 1.284169 9 6 0 0.596569 1.307539 -0.360215 10 1 0 0.236926 1.912743 -1.188596 11 1 0 1.256328 0.305473 -0.994820 12 6 0 1.575868 1.998105 0.545932 13 1 0 1.990538 1.322368 1.292651 14 1 0 2.400529 2.424298 -0.022995 15 1 0 1.084193 2.816463 1.080874 16 8 0 0.292866 -1.420375 -0.945060 17 8 0 1.519942 -0.820115 -1.201847 18 1 0 -3.019883 -0.521920 -0.615620 19 8 0 -1.638972 0.734824 -0.552017 20 8 0 -2.776520 0.126836 0.052345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089900 0.000000 3 H 1.088582 1.767786 0.000000 4 H 1.086584 1.771805 1.759827 0.000000 5 C 1.517516 2.148820 2.142411 2.170878 0.000000 6 H 2.141045 2.485778 2.446044 3.058786 1.089685 7 C 2.569765 2.805355 3.500549 2.864094 1.550145 8 H 2.693074 2.485304 3.701671 3.030839 2.159978 9 C 3.242847 3.666192 4.191706 3.007594 2.539471 10 H 4.254279 4.685565 5.156560 4.065426 3.325050 11 H 3.003069 3.782816 3.702967 2.663006 2.347457 12 C 3.573851 3.792300 4.579690 2.994760 3.482197 13 H 2.947102 3.099790 3.909144 2.219112 3.314745 14 H 4.374355 4.720742 5.290911 3.631202 4.300802 15 H 4.213548 4.175941 5.278951 3.773084 4.096152 16 O 2.455265 3.379481 2.706098 2.765510 1.416336 17 O 2.806340 3.801157 3.172402 2.546073 2.282654 18 H 4.432367 4.590258 4.894440 5.182804 3.058644 19 O 3.800230 4.022014 4.582729 4.217811 2.460704 20 O 4.128571 4.124579 4.760036 4.829851 2.873473 6 7 8 9 10 6 H 0.000000 7 C 2.151710 0.000000 8 H 2.569337 1.096933 0.000000 9 C 3.433759 1.506162 2.158465 0.000000 10 H 4.076819 2.164099 2.860503 1.087120 0.000000 11 H 3.337599 2.173966 3.064512 1.357256 1.913125 12 C 4.450754 2.582755 2.676215 1.502335 2.192861 13 H 4.300513 2.822160 2.754361 2.162253 3.095204 14 H 5.323226 3.500300 3.736716 2.148287 2.510277 15 H 4.930572 2.930051 2.684322 2.142747 2.585550 16 O 1.980322 2.400861 3.333129 2.806385 3.342472 17 O 3.184258 2.824498 3.736488 2.467362 3.019076 18 H 2.453590 2.852491 3.278533 4.060896 4.106421 19 O 2.580644 1.420026 2.055433 2.315692 2.304717 20 O 2.431681 2.311532 2.500104 3.597498 3.716215 11 12 13 14 15 11 H 0.000000 12 C 2.311066 0.000000 13 H 2.608767 1.089110 0.000000 14 H 2.596740 1.088753 1.764445 0.000000 15 H 3.262393 1.094357 1.760293 1.762118 0.000000 16 O 1.977192 3.944003 3.925822 4.480397 4.762500 17 O 1.174437 3.316659 3.321779 3.562491 4.315715 18 H 4.371997 5.368487 5.669851 6.197763 5.555748 19 O 2.960267 3.624440 4.113556 4.410414 3.796733 20 O 4.170411 4.763250 5.068776 5.664436 4.816334 16 17 18 19 20 16 O 0.000000 17 O 1.389952 0.000000 18 H 3.448196 4.587221 0.000000 19 O 2.920850 3.580342 1.868252 0.000000 20 O 3.579079 4.574855 0.962439 1.424401 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 0.875854 -1.375719 1.446950 2 1 0 0.524570 -1.048278 2.425349 3 1 0 1.005163 -2.456334 1.470636 4 1 0 1.845134 -0.925661 1.250458 5 6 0 -0.143175 -1.011051 0.383253 6 1 0 -1.079442 -1.529477 0.588317 7 6 0 -0.446390 0.506978 0.302043 8 1 0 -0.586096 0.882603 1.323145 9 6 0 0.637760 1.270779 -0.411925 10 1 0 0.245470 1.870767 -1.229209 11 1 0 1.222276 0.234082 -1.064416 12 6 0 1.695351 1.946069 0.414206 13 1 0 2.134969 1.272060 1.148107 14 1 0 2.495140 2.332245 -0.215546 15 1 0 1.266077 2.791449 0.960717 16 8 0 0.208248 -1.456640 -0.914422 17 8 0 1.435172 -0.903820 -1.262297 18 1 0 -3.045362 -0.439545 -0.395200 19 8 0 -1.622975 0.770574 -0.448051 20 8 0 -2.738483 0.214106 0.241081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8039458 1.3692879 1.0825966 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 517.0969494976 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 = 517.0843020469 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.007683 0.009596 -0.007928 Ang= -1.68 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) = -497.817545663 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000130547 -0.000059052 0.000135421 2 1 0.000036487 0.000053755 -0.000020782 3 1 -0.000023907 -0.000002778 0.000041778 4 1 0.000059312 0.000022903 -0.000023030 5 6 -0.000278338 -0.000144022 0.000354624 6 1 -0.000170526 0.000313332 -0.000511794 7 6 -0.000081838 0.000027452 0.000156615 8 1 0.000494399 -0.000137419 0.000046992 9 6 -0.000154256 0.000256310 0.000381850 10 1 0.000149108 -0.000314089 -0.000303825 11 1 0.000206314 -0.000260442 -0.000160875 12 6 -0.000103233 0.000166039 -0.000026173 13 1 -0.000014156 -0.000030379 -0.000001209 14 1 -0.000010577 0.000008662 0.000004530 15 1 -0.000013002 -0.000019715 0.000004916 16 8 0.000168023 0.000052038 0.000028937 17 8 0.000075372 0.000233311 -0.000143375 18 1 0.000146187 0.000145583 -0.000274387 19 8 -0.000539001 -0.000288292 -0.000238750 20 8 0.000184177 -0.000023198 0.000548534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548534 RMS 0.000207483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007942 RMS 0.000219524 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21594 0.00121 0.00215 0.00360 0.00862 Eigenvalues --- 0.01111 0.01263 0.02391 0.03135 0.03965 Eigenvalues --- 0.04302 0.04424 0.04604 0.05565 0.05596 Eigenvalues --- 0.05704 0.06277 0.06747 0.07652 0.09740 Eigenvalues --- 0.11390 0.11892 0.12209 0.13180 0.14085 Eigenvalues --- 0.14355 0.15075 0.16542 0.17430 0.18260 Eigenvalues --- 0.19475 0.20905 0.23041 0.24197 0.25855 Eigenvalues --- 0.26934 0.28140 0.29591 0.30762 0.31068 Eigenvalues --- 0.31873 0.32494 0.33027 0.33072 0.33361 Eigenvalues --- 0.33612 0.33733 0.33824 0.34127 0.41437 Eigenvalues --- 0.48905 0.48956 0.61821 1.11042 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92484 0.15145 0.12508 0.10771 0.10648 D37 D26 D30 D6 D8 1 -0.08414 -0.06058 0.06036 0.05797 -0.05791 RFO step: Lambda0=2.056180513D-06 Lambda=-1.71816448D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04463110 RMS(Int)= 0.00051261 Iteration 2 RMS(Cart)= 0.00079765 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05961 -0.00002 0.00000 -0.00023 -0.00023 2.05938 R2 2.05712 0.00000 0.00000 -0.00014 -0.00014 2.05699 R3 2.05335 0.00006 0.00000 0.00099 0.00099 2.05434 R4 2.86769 0.00005 0.00000 -0.00050 -0.00050 2.86719 R5 2.05921 -0.00008 0.00000 -0.00057 -0.00057 2.05863 R6 2.92935 -0.00023 0.00000 -0.00007 -0.00007 2.92928 R7 2.67649 0.00038 0.00000 0.00110 0.00110 2.67759 R8 2.07290 -0.00010 0.00000 -0.00111 -0.00111 2.07179 R9 2.84623 -0.00010 0.00000 0.00072 0.00072 2.84695 R10 2.68346 0.00012 0.00000 0.00089 0.00089 2.68435 R11 2.05436 0.00001 0.00000 0.00013 0.00013 2.05449 R12 2.83900 -0.00004 0.00000 -0.00041 -0.00041 2.83859 R13 2.21936 -0.00032 0.00000 0.00179 0.00179 2.22116 R14 2.05812 0.00001 0.00000 0.00097 0.00097 2.05909 R15 2.05744 -0.00001 0.00000 -0.00016 -0.00016 2.05729 R16 2.06804 -0.00001 0.00000 -0.00014 -0.00014 2.06790 R17 2.62663 0.00029 0.00000 -0.00096 -0.00096 2.62567 R18 1.81875 0.00006 0.00000 -0.00004 -0.00004 1.81871 R19 2.69173 -0.00020 0.00000 0.00169 0.00169 2.69342 A1 1.89335 0.00000 0.00000 0.00089 0.00089 1.89423 A2 1.90224 -0.00001 0.00000 -0.00116 -0.00117 1.90107 A3 1.91836 0.00000 0.00000 -0.00125 -0.00126 1.91710 A4 1.88508 0.00000 0.00000 0.00120 0.00120 1.88628 A5 1.91088 0.00003 0.00000 0.00275 0.00275 1.91363 A6 1.95274 -0.00002 0.00000 -0.00230 -0.00230 1.95045 A7 1.90788 0.00029 0.00000 0.00696 0.00696 1.91483 A8 1.98603 -0.00001 0.00000 -0.00591 -0.00590 1.98012 A9 1.98232 -0.00012 0.00000 0.00032 0.00032 1.98264 A10 1.88357 -0.00036 0.00000 -0.00287 -0.00286 1.88071 A11 1.80897 -0.00009 0.00000 -0.00250 -0.00250 1.80648 A12 1.88454 0.00026 0.00000 0.00411 0.00411 1.88865 A13 1.88755 -0.00004 0.00000 -0.00306 -0.00306 1.88449 A14 1.96129 0.00038 0.00000 0.00249 0.00248 1.96377 A15 1.95145 -0.00049 0.00000 0.00017 0.00015 1.95160 A16 1.93830 -0.00021 0.00000 -0.00549 -0.00549 1.93281 A17 1.89929 0.00013 0.00000 0.00042 0.00042 1.89972 A18 1.82542 0.00021 0.00000 0.00558 0.00557 1.83099 A19 1.95682 0.00009 0.00000 0.00132 0.00132 1.95814 A20 2.06462 -0.00012 0.00000 -0.00358 -0.00358 2.06104 A21 2.00353 0.00006 0.00000 0.00430 0.00431 2.00784 A22 1.95684 -0.00005 0.00000 -0.00406 -0.00406 1.95279 A23 1.93745 0.00002 0.00000 0.00184 0.00184 1.93929 A24 1.92379 -0.00001 0.00000 0.00070 0.00070 1.92449 A25 1.88889 0.00002 0.00000 0.00041 0.00041 1.88930 A26 1.87537 0.00001 0.00000 0.00011 0.00011 1.87548 A27 1.87864 0.00001 0.00000 0.00113 0.00113 1.87977 A28 1.89991 0.00101 0.00000 0.00122 0.00122 1.90112 A29 1.75501 0.00036 0.00000 -0.00414 -0.00414 1.75087 A30 1.89738 -0.00065 0.00000 -0.00468 -0.00468 1.89270 A31 1.76724 -0.00057 0.00000 -0.00368 -0.00368 1.76357 D1 -1.08335 0.00005 0.00000 0.01391 0.01392 -1.06943 D2 1.02359 -0.00021 0.00000 0.01130 0.01129 1.03488 D3 -3.09391 0.00004 0.00000 0.01232 0.01232 -3.08160 D4 0.99473 0.00006 0.00000 0.01592 0.01592 1.01066 D5 3.10167 -0.00020 0.00000 0.01331 0.01330 3.11497 D6 -1.01583 0.00006 0.00000 0.01432 0.01432 -1.00151 D7 3.08395 0.00007 0.00000 0.01778 0.01778 3.10173 D8 -1.09230 -0.00018 0.00000 0.01517 0.01516 -1.07714 D9 1.07339 0.00007 0.00000 0.01618 0.01618 1.08957 D10 -0.79269 0.00010 0.00000 0.04836 0.04835 -0.74434 D11 1.35306 0.00006 0.00000 0.04089 0.04089 1.39395 D12 -2.88346 0.00025 0.00000 0.04973 0.04972 -2.83374 D13 1.32782 0.00021 0.00000 0.05132 0.05133 1.37915 D14 -2.80961 0.00017 0.00000 0.04386 0.04386 -2.76575 D15 -0.76295 0.00036 0.00000 0.05269 0.05270 -0.71025 D16 -3.01028 0.00005 0.00000 0.04903 0.04903 -2.96125 D17 -0.86452 0.00001 0.00000 0.04156 0.04156 -0.82296 D18 1.18214 0.00020 0.00000 0.05040 0.05040 1.23254 D19 -1.02393 0.00013 0.00000 0.00342 0.00341 -1.02051 D20 -3.09231 -0.00010 0.00000 -0.00357 -0.00357 -3.09587 D21 1.19581 0.00024 0.00000 -0.00087 -0.00087 1.19494 D22 2.20430 -0.00035 0.00000 -0.06179 -0.06178 2.14252 D23 -1.68557 -0.00029 0.00000 -0.05734 -0.05734 -1.74291 D24 -1.96192 -0.00028 0.00000 -0.06792 -0.06791 -2.02983 D25 0.43139 -0.00022 0.00000 -0.06347 -0.06347 0.36793 D26 0.08396 -0.00010 0.00000 -0.06696 -0.06697 0.01700 D27 2.47728 -0.00004 0.00000 -0.06251 -0.06252 2.41476 D28 1.13159 -0.00022 0.00000 0.00551 0.00550 1.13709 D29 -0.95227 0.00004 0.00000 0.00893 0.00894 -0.94334 D30 -3.02479 0.00010 0.00000 0.01215 0.01215 -3.01264 D31 0.87769 -0.00004 0.00000 0.00903 0.00903 0.88672 D32 2.99268 -0.00003 0.00000 0.00803 0.00803 3.00071 D33 -1.21062 -0.00001 0.00000 0.01107 0.01107 -1.19955 D34 -3.03136 0.00003 0.00000 0.01224 0.01224 -3.01912 D35 -0.91638 0.00004 0.00000 0.01125 0.01125 -0.90513 D36 1.16352 0.00006 0.00000 0.01428 0.01428 1.17780 D37 -0.92032 -0.00015 0.00000 -0.01002 -0.01002 -0.93033 D38 -2.04566 -0.00024 0.00000 -0.02217 -0.02217 -2.06783 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.118218 0.001800 NO RMS Displacement 0.044783 0.001200 NO Predicted change in Energy=-8.904640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781458 -1.401849 1.453121 2 1 0 0.329554 -1.129441 2.406636 3 1 0 0.953678 -2.476627 1.446396 4 1 0 1.744529 -0.905363 1.364777 5 6 0 -0.150541 -1.027522 0.315884 6 1 0 -1.088312 -1.573034 0.414641 7 6 0 -0.486439 0.484929 0.265914 8 1 0 -0.675352 0.823577 1.291390 9 6 0 0.609732 1.298602 -0.371276 10 1 0 0.254253 1.868260 -1.226320 11 1 0 1.297044 0.301298 -0.973202 12 6 0 1.561293 2.032177 0.530252 13 1 0 1.979016 1.380054 1.296749 14 1 0 2.384845 2.463291 -0.036407 15 1 0 1.044700 2.850391 1.041246 16 8 0 0.326357 -1.417617 -0.960068 17 8 0 1.563679 -0.824733 -1.179331 18 1 0 -3.045108 -0.483152 -0.557381 19 8 0 -1.639281 0.743937 -0.522554 20 8 0 -2.765194 0.146078 0.114904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089778 0.000000 3 H 1.088510 1.768192 0.000000 4 H 1.087111 1.771394 1.760960 0.000000 5 C 1.517250 2.147585 2.144123 2.169422 0.000000 6 H 2.145643 2.484988 2.459822 3.061623 1.089382 7 C 2.564556 2.802628 3.498327 2.849146 1.550107 8 H 2.664765 2.463309 3.683628 2.974970 2.157222 9 C 3.263487 3.700093 4.204115 3.026401 2.541860 10 H 4.260394 4.710653 5.148850 4.077707 3.305723 11 H 3.008917 3.795571 3.699895 2.668786 2.350108 12 C 3.640379 3.877349 4.640887 3.059273 3.512561 13 H 3.032751 3.201585 3.993458 2.298422 3.360585 14 H 4.441717 4.806288 5.352545 3.704207 4.328748 15 H 4.280243 4.267879 5.343179 3.834074 4.122251 16 O 2.455778 3.379017 2.702981 2.771015 1.416920 17 O 2.806195 3.804612 3.161534 2.551802 2.283712 18 H 4.419132 4.537778 4.896872 5.178183 3.072043 19 O 3.790470 3.995749 4.579545 4.210983 2.461177 20 O 4.094587 4.056655 4.741463 4.796386 2.873002 6 7 8 9 10 6 H 0.000000 7 C 2.149321 0.000000 8 H 2.585145 1.096345 0.000000 9 C 3.427436 1.506542 2.154425 0.000000 10 H 4.041997 2.165408 2.879998 1.087187 0.000000 11 H 3.336039 2.179436 3.048196 1.352526 1.899171 12 C 4.475636 2.580128 2.653794 1.502116 2.195624 13 H 4.348258 2.818216 2.712078 2.159602 3.095001 14 H 5.343986 3.499941 3.717056 2.149340 2.511847 15 H 4.950663 2.922488 2.670042 2.143003 2.594463 16 O 1.978704 2.404860 3.330982 2.793712 3.297435 17 O 3.183356 2.829652 3.719495 2.464045 2.994831 18 H 2.441663 2.856883 3.277383 4.070275 4.106385 19 O 2.559347 1.420497 2.055699 2.321335 2.311894 20 O 2.420150 2.308755 2.492101 3.599279 3.725835 11 12 13 14 15 11 H 0.000000 12 C 2.307844 0.000000 13 H 2.604127 1.089622 0.000000 14 H 2.595209 1.088668 1.765050 0.000000 15 H 3.258765 1.094284 1.760716 1.762717 0.000000 16 O 1.974102 3.955654 3.956194 4.489095 4.768351 17 O 1.175385 3.329356 3.341341 3.576547 4.325140 18 H 4.431992 5.359921 5.670199 6.199784 5.513133 19 O 3.003500 3.607164 4.099583 4.402965 3.753181 20 O 4.208307 4.737971 5.042518 5.649360 4.763057 16 17 18 19 20 16 O 0.000000 17 O 1.389443 0.000000 18 H 3.521670 4.663090 0.000000 19 O 2.954229 3.626435 1.866363 0.000000 20 O 3.627451 4.621326 0.962418 1.425296 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 0.826414 -1.393957 1.462006 2 1 0 0.410601 -1.097984 2.424874 3 1 0 0.984334 -2.470923 1.469693 4 1 0 1.792314 -0.912332 1.332061 5 6 0 -0.138580 -1.027891 0.349878 6 1 0 -1.079481 -1.558684 0.490300 7 6 0 -0.456304 0.487821 0.282813 8 1 0 -0.606004 0.847757 1.307512 9 6 0 0.628162 1.274675 -0.406000 10 1 0 0.251390 1.833345 -1.259175 11 1 0 1.281706 0.257236 -1.011827 12 6 0 1.619122 2.011634 0.449125 13 1 0 2.054030 1.368049 1.213277 14 1 0 2.428564 2.421033 -0.152868 15 1 0 1.130782 2.846038 0.961718 16 8 0 0.289775 -1.447775 -0.933817 17 8 0 1.526567 -0.875911 -1.205604 18 1 0 -3.053717 -0.460267 -0.435764 19 8 0 -1.631696 0.748000 -0.471223 20 8 0 -2.743072 0.177315 0.214803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7905977 1.3698334 1.0740262 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 516.4444295762 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 = 516.4318532795 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.002427 0.013410 -0.010228 Ang= -1.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -497.817614127 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000027206 0.000082150 0.000003490 2 1 -0.000009639 -0.000046070 0.000015149 3 1 0.000040884 -0.000000668 -0.000027549 4 1 0.000027198 0.000077593 0.000037140 5 6 0.000139346 0.000089596 -0.000154443 6 1 0.000050561 -0.000117669 0.000072502 7 6 -0.000076248 0.000121939 0.000010508 8 1 -0.000066781 0.000007265 0.000023419 9 6 0.000061051 0.000057378 -0.000134739 10 1 -0.000040479 0.000046601 0.000029962 11 1 -0.000168397 0.000283188 0.000075347 12 6 -0.000033982 0.000000676 0.000029510 13 1 0.000031782 -0.000089738 0.000038653 14 1 0.000011155 0.000002704 -0.000002792 15 1 0.000010329 0.000007595 0.000018947 16 8 0.000109256 0.000086920 -0.000027354 17 8 -0.000037292 -0.000563151 0.000003465 18 1 -0.000194176 0.000111707 0.000003193 19 8 0.000007370 -0.000119841 0.000096519 20 8 0.000165270 -0.000038173 -0.000110927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563151 RMS 0.000110338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343628 RMS 0.000109185 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21553 0.00088 0.00214 0.00473 0.00828 Eigenvalues --- 0.01107 0.01202 0.02391 0.03139 0.03965 Eigenvalues --- 0.04302 0.04424 0.04599 0.05563 0.05592 Eigenvalues --- 0.05698 0.06281 0.06749 0.07657 0.09740 Eigenvalues --- 0.11393 0.11892 0.12208 0.13178 0.14083 Eigenvalues --- 0.14358 0.15075 0.16549 0.17463 0.18272 Eigenvalues --- 0.19482 0.20897 0.23059 0.24195 0.25882 Eigenvalues --- 0.26938 0.28156 0.29599 0.30770 0.31067 Eigenvalues --- 0.31874 0.32494 0.33028 0.33072 0.33361 Eigenvalues --- 0.33613 0.33735 0.33822 0.34132 0.41435 Eigenvalues --- 0.48909 0.48970 0.61825 1.11166 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 0.92513 -0.15058 -0.12480 -0.10749 -0.10617 D37 D30 D26 D8 D6 1 0.08371 -0.06004 0.05878 0.05860 -0.05718 RFO step: Lambda0=4.217421306D-07 Lambda=-2.78106054D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01522475 RMS(Int)= 0.00024976 Iteration 2 RMS(Cart)= 0.00024961 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 0.00001 0.00000 -0.00003 -0.00003 2.05935 R2 2.05699 0.00001 0.00000 0.00003 0.00003 2.05701 R3 2.05434 0.00006 0.00000 0.00016 0.00016 2.05450 R4 2.86719 0.00001 0.00000 0.00032 0.00032 2.86750 R5 2.05863 0.00002 0.00000 0.00012 0.00012 2.05876 R6 2.92928 0.00013 0.00000 0.00034 0.00034 2.92962 R7 2.67759 -0.00003 0.00000 -0.00079 -0.00079 2.67680 R8 2.07179 0.00004 0.00000 0.00021 0.00021 2.07200 R9 2.84695 0.00005 0.00000 0.00047 0.00047 2.84742 R10 2.68435 0.00002 0.00000 -0.00110 -0.00110 2.68325 R11 2.05449 0.00001 0.00000 -0.00005 -0.00005 2.05444 R12 2.83859 0.00003 0.00000 0.00009 0.00009 2.83868 R13 2.22116 0.00032 0.00000 -0.00135 -0.00135 2.21981 R14 2.05909 0.00009 0.00000 0.00027 0.00027 2.05936 R15 2.05729 0.00001 0.00000 -0.00001 -0.00001 2.05727 R16 2.06790 0.00001 0.00000 0.00002 0.00002 2.06792 R17 2.62567 -0.00031 0.00000 -0.00020 -0.00020 2.62546 R18 1.81871 -0.00002 0.00000 -0.00019 -0.00019 1.81851 R19 2.69342 -0.00006 0.00000 0.00101 0.00101 2.69443 A1 1.89423 -0.00001 0.00000 0.00037 0.00037 1.89461 A2 1.90107 -0.00002 0.00000 -0.00060 -0.00060 1.90047 A3 1.91710 0.00002 0.00000 -0.00100 -0.00100 1.91611 A4 1.88628 0.00000 0.00000 -0.00042 -0.00042 1.88586 A5 1.91363 0.00000 0.00000 -0.00047 -0.00047 1.91316 A6 1.95045 0.00000 0.00000 0.00208 0.00208 1.95253 A7 1.91483 0.00004 0.00000 -0.00013 -0.00013 1.91470 A8 1.98012 -0.00030 0.00000 -0.00258 -0.00258 1.97754 A9 1.98264 0.00000 0.00000 0.00066 0.00066 1.98330 A10 1.88071 0.00012 0.00000 0.00128 0.00128 1.88199 A11 1.80648 -0.00011 0.00000 -0.00013 -0.00013 1.80635 A12 1.88865 0.00026 0.00000 0.00118 0.00118 1.88983 A13 1.88449 -0.00007 0.00000 -0.00087 -0.00087 1.88362 A14 1.96377 -0.00010 0.00000 -0.00057 -0.00057 1.96320 A15 1.95160 0.00025 0.00000 0.00107 0.00107 1.95267 A16 1.93281 0.00003 0.00000 -0.00075 -0.00075 1.93205 A17 1.89972 -0.00006 0.00000 -0.00004 -0.00004 1.89967 A18 1.83099 -0.00005 0.00000 0.00121 0.00121 1.83220 A19 1.95814 0.00004 0.00000 0.00030 0.00030 1.95843 A20 2.06104 -0.00020 0.00000 -0.00059 -0.00059 2.06045 A21 2.00784 0.00012 0.00000 0.00069 0.00069 2.00853 A22 1.95279 -0.00007 0.00000 -0.00036 -0.00036 1.95243 A23 1.93929 0.00001 0.00000 0.00006 0.00006 1.93935 A24 1.92449 0.00004 0.00000 0.00049 0.00049 1.92498 A25 1.88930 0.00001 0.00000 -0.00030 -0.00030 1.88900 A26 1.87548 0.00001 0.00000 -0.00021 -0.00021 1.87527 A27 1.87977 -0.00001 0.00000 0.00032 0.00032 1.88009 A28 1.90112 -0.00003 0.00000 -0.00073 -0.00073 1.90039 A29 1.75087 -0.00022 0.00000 -0.00141 -0.00141 1.74946 A30 1.89270 0.00029 0.00000 -0.00195 -0.00195 1.89075 A31 1.76357 0.00021 0.00000 -0.00033 -0.00033 1.76324 D1 -1.06943 0.00000 0.00000 0.03410 0.03410 -1.03534 D2 1.03488 -0.00001 0.00000 0.03390 0.03391 1.06879 D3 -3.08160 0.00010 0.00000 0.03394 0.03394 -3.04765 D4 1.01066 0.00000 0.00000 0.03366 0.03366 1.04432 D5 3.11497 -0.00001 0.00000 0.03347 0.03347 -3.13474 D6 -1.00151 0.00011 0.00000 0.03351 0.03351 -0.96800 D7 3.10173 0.00001 0.00000 0.03416 0.03416 3.13589 D8 -1.07714 0.00000 0.00000 0.03397 0.03397 -1.04317 D9 1.08957 0.00011 0.00000 0.03400 0.03401 1.12357 D10 -0.74434 0.00002 0.00000 0.00291 0.00291 -0.74143 D11 1.39395 -0.00005 0.00000 0.00099 0.00099 1.39495 D12 -2.83374 -0.00002 0.00000 0.00288 0.00288 -2.83086 D13 1.37915 -0.00003 0.00000 0.00199 0.00199 1.38113 D14 -2.76575 -0.00010 0.00000 0.00007 0.00007 -2.76568 D15 -0.71025 -0.00007 0.00000 0.00196 0.00196 -0.70830 D16 -2.96125 0.00003 0.00000 0.00301 0.00301 -2.95824 D17 -0.82296 -0.00004 0.00000 0.00109 0.00109 -0.82187 D18 1.23254 -0.00001 0.00000 0.00298 0.00298 1.23552 D19 -1.02051 0.00013 0.00000 0.00438 0.00438 -1.01613 D20 -3.09587 0.00015 0.00000 0.00428 0.00428 -3.09160 D21 1.19494 -0.00005 0.00000 0.00240 0.00241 1.19735 D22 2.14252 0.00018 0.00000 -0.00078 -0.00078 2.14173 D23 -1.74291 0.00020 0.00000 0.00002 0.00002 -1.74289 D24 -2.02983 0.00005 0.00000 -0.00282 -0.00282 -2.03265 D25 0.36793 0.00006 0.00000 -0.00202 -0.00202 0.36591 D26 0.01700 -0.00003 0.00000 -0.00256 -0.00256 0.01443 D27 2.41476 -0.00002 0.00000 -0.00176 -0.00176 2.41299 D28 1.13709 0.00006 0.00000 0.00540 0.00540 1.14248 D29 -0.94334 0.00002 0.00000 0.00584 0.00584 -0.93750 D30 -3.01264 0.00004 0.00000 0.00609 0.00609 -3.00655 D31 0.88672 0.00003 0.00000 0.00866 0.00866 0.89538 D32 3.00071 0.00000 0.00000 0.00807 0.00807 3.00878 D33 -1.19955 0.00002 0.00000 0.00883 0.00883 -1.19072 D34 -3.01912 0.00001 0.00000 0.00930 0.00930 -3.00982 D35 -0.90513 -0.00002 0.00000 0.00871 0.00871 -0.89642 D36 1.17780 0.00001 0.00000 0.00947 0.00947 1.18727 D37 -0.93033 0.00000 0.00000 -0.00334 -0.00334 -0.93367 D38 -2.06783 -0.00034 0.00000 -0.03976 -0.03976 -2.10759 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.056738 0.001800 NO RMS Displacement 0.015242 0.001200 NO Predicted change in Energy=-1.387226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782230 -1.398869 1.455147 2 1 0 0.312771 -1.156116 2.408171 3 1 0 0.983703 -2.468307 1.430758 4 1 0 1.732683 -0.875361 1.387529 5 6 0 -0.148787 -1.029750 0.315184 6 1 0 -1.085550 -1.577099 0.414068 7 6 0 -0.485817 0.482582 0.263724 8 1 0 -0.673231 0.821618 1.289464 9 6 0 0.610609 1.295901 -0.374063 10 1 0 0.255826 1.863995 -1.230402 11 1 0 1.301053 0.295037 -0.973831 12 6 0 1.561253 2.030422 0.527741 13 1 0 1.984943 1.376605 1.289710 14 1 0 2.380876 2.468179 -0.039507 15 1 0 1.042379 2.843446 1.044699 16 8 0 0.330252 -1.421789 -0.958908 17 8 0 1.568954 -0.830858 -1.174937 18 1 0 -3.070502 -0.456554 -0.559392 19 8 0 -1.639408 0.741163 -0.522735 20 8 0 -2.764327 0.149013 0.122954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089760 0.000000 3 H 1.088524 1.768426 0.000000 4 H 1.087195 1.771069 1.760772 0.000000 5 C 1.517418 2.146998 2.143942 2.171103 0.000000 6 H 2.145744 2.471635 2.471785 3.063087 1.089447 7 C 2.562672 2.814557 3.497028 2.833494 1.550286 8 H 2.660146 2.476921 3.686326 2.945806 2.156810 9 C 3.261479 3.720474 4.191162 3.012745 2.541731 10 H 4.258586 4.729010 5.136188 4.066785 3.305497 11 H 3.006398 3.810576 3.676797 2.670610 2.349182 12 C 3.636893 3.904964 4.624669 3.035160 3.511990 13 H 3.029380 3.234469 3.975642 2.268161 3.360513 14 H 4.443390 4.837737 5.336916 3.692675 4.331340 15 H 4.270056 4.288109 5.326087 3.797839 4.117368 16 O 2.456109 3.377590 2.689369 2.787680 1.416504 17 O 2.803375 3.810834 3.132636 2.568077 2.282686 18 H 4.448581 4.554378 4.944131 5.199663 3.103201 19 O 3.788943 4.000111 4.582309 4.199198 2.461747 20 O 4.092523 4.048964 4.754833 4.782425 2.875323 6 7 8 9 10 6 H 0.000000 7 C 2.150481 0.000000 8 H 2.586536 1.096455 0.000000 9 C 3.428153 1.506788 2.154185 0.000000 10 H 4.042858 2.165814 2.880872 1.087161 0.000000 11 H 3.335721 2.181655 3.049195 1.355788 1.902618 12 C 4.475790 2.579924 2.652234 1.502164 2.196112 13 H 4.349603 2.820741 2.715492 2.159501 3.094892 14 H 5.346598 3.500353 3.715494 2.149420 2.509803 15 H 4.946412 2.918730 2.662896 2.143410 2.598861 16 O 1.978302 2.405707 3.330921 2.794008 3.297822 17 O 3.182484 2.831423 3.719051 2.466359 2.998269 18 H 2.478564 2.870557 3.286169 4.081180 4.110920 19 O 2.560996 1.419914 2.055247 2.322158 2.313754 20 O 2.425386 2.307096 2.487132 3.598968 3.727474 11 12 13 14 15 11 H 0.000000 12 C 2.309542 0.000000 13 H 2.600214 1.089764 0.000000 14 H 2.600293 1.088661 1.764968 0.000000 15 H 3.261252 1.094296 1.760704 1.762924 0.000000 16 O 1.972352 3.955155 3.952884 4.492462 4.765900 17 O 1.174672 3.329578 3.334730 3.582187 4.324878 18 H 4.455014 5.368433 5.686579 6.208210 5.511706 19 O 3.008127 3.606927 4.101788 4.402133 3.750790 20 O 4.213262 4.734363 5.042208 5.646064 4.754008 16 17 18 19 20 16 O 0.000000 17 O 1.389335 0.000000 18 H 3.557587 4.695057 0.000000 19 O 2.957731 3.631833 1.866521 0.000000 20 O 3.635143 4.628390 0.962316 1.425833 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 0.833121 -1.383690 1.464662 2 1 0 0.395628 -1.120256 2.427355 3 1 0 1.027396 -2.454684 1.453958 4 1 0 1.784021 -0.867715 1.357182 5 6 0 -0.131455 -1.029736 0.348030 6 1 0 -1.067820 -1.569057 0.486768 7 6 0 -0.461010 0.483540 0.278928 8 1 0 -0.613727 0.842754 1.303552 9 6 0 0.619380 1.277746 -0.408389 10 1 0 0.240924 1.832153 -1.263564 11 1 0 1.284490 0.261464 -1.010851 12 6 0 1.602524 2.022673 0.448936 13 1 0 2.046344 1.380363 1.209229 14 1 0 2.406278 2.444498 -0.152086 15 1 0 1.105153 2.848501 0.966732 16 8 0 0.304529 -1.448445 -0.933018 17 8 0 1.539209 -0.869685 -1.199198 18 1 0 -3.076051 -0.453884 -0.444188 19 8 0 -1.637464 0.734981 -0.475320 20 8 0 -2.744774 0.162232 0.216650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7921413 1.3681155 1.0731386 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 516.3648416992 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 = 516.3522733909 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000579 0.000820 -0.003515 Ang= 0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -497.817621496 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000051193 -0.000018658 -0.000047155 2 1 -0.000006741 0.000027203 0.000006029 3 1 -0.000036718 -0.000012977 0.000018477 4 1 -0.000016397 -0.000062002 -0.000025257 5 6 -0.000034703 -0.000004750 0.000039323 6 1 -0.000007813 0.000004034 0.000002658 7 6 0.000102820 -0.000061875 0.000085987 8 1 -0.000059502 0.000024543 -0.000019224 9 6 -0.000012980 -0.000101943 -0.000044269 10 1 0.000008282 0.000011762 0.000003222 11 1 -0.000013287 -0.000024953 0.000037503 12 6 0.000046714 -0.000055666 -0.000020440 13 1 -0.000014461 0.000048932 -0.000012034 14 1 0.000002449 0.000002468 -0.000005505 15 1 -0.000005918 0.000015563 -0.000015190 16 8 -0.000003046 0.000002092 0.000009914 17 8 -0.000059122 0.000219108 0.000038226 18 1 0.000056803 0.000008920 -0.000008554 19 8 -0.000092823 -0.000052043 -0.000036020 20 8 0.000095251 0.000030240 -0.000007691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219108 RMS 0.000049135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458333 RMS 0.000096357 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 --- -0.21537 0.00125 0.00216 0.00447 0.00770 Eigenvalues --- 0.01030 0.01139 0.02398 0.03136 0.03966 Eigenvalues --- 0.04298 0.04416 0.04585 0.05560 0.05586 Eigenvalues --- 0.05685 0.06284 0.06748 0.07658 0.09740 Eigenvalues --- 0.11373 0.11890 0.12206 0.13165 0.14076 Eigenvalues --- 0.14356 0.15074 0.16557 0.17486 0.18263 Eigenvalues --- 0.19487 0.20886 0.23076 0.24180 0.25903 Eigenvalues --- 0.26942 0.28166 0.29604 0.30767 0.31065 Eigenvalues --- 0.31873 0.32497 0.33029 0.33072 0.33361 Eigenvalues --- 0.33613 0.33734 0.33818 0.34136 0.41458 Eigenvalues --- 0.48908 0.48972 0.61815 1.11133 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92535 0.15014 0.12422 0.10706 0.10603 D37 D8 D2 D30 D26 1 -0.08328 -0.06133 -0.05938 0.05930 -0.05809 RFO step: Lambda0=1.828733691D-07 Lambda=-6.28833021D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00790220 RMS(Int)= 0.00005579 Iteration 2 RMS(Cart)= 0.00005831 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00001 0.00000 0.00007 0.00007 2.05941 R2 2.05701 0.00001 0.00000 0.00002 0.00002 2.05704 R3 2.05450 -0.00004 0.00000 -0.00011 -0.00011 2.05439 R4 2.86750 -0.00003 0.00000 -0.00012 -0.00012 2.86738 R5 2.05876 0.00001 0.00000 -0.00003 -0.00003 2.05873 R6 2.92962 -0.00015 0.00000 -0.00015 -0.00015 2.92947 R7 2.67680 -0.00016 0.00000 0.00026 0.00026 2.67707 R8 2.07200 0.00000 0.00000 0.00002 0.00002 2.07201 R9 2.84742 0.00001 0.00000 -0.00029 -0.00029 2.84712 R10 2.68325 -0.00002 0.00000 0.00034 0.00034 2.68359 R11 2.05444 0.00000 0.00000 0.00001 0.00001 2.05444 R12 2.83868 -0.00001 0.00000 -0.00002 -0.00002 2.83865 R13 2.21981 -0.00001 0.00000 -0.00011 -0.00011 2.21970 R14 2.05936 -0.00004 0.00000 -0.00014 -0.00014 2.05921 R15 2.05727 0.00001 0.00000 0.00005 0.00005 2.05732 R16 2.06792 0.00001 0.00000 0.00003 0.00003 2.06795 R17 2.62546 0.00001 0.00000 0.00007 0.00007 2.62553 R18 1.81851 -0.00002 0.00000 0.00002 0.00002 1.81853 R19 2.69443 -0.00015 0.00000 -0.00059 -0.00059 2.69384 A1 1.89461 0.00000 0.00000 -0.00032 -0.00032 1.89428 A2 1.90047 0.00001 0.00000 0.00037 0.00037 1.90084 A3 1.91611 -0.00002 0.00000 0.00056 0.00056 1.91667 A4 1.88586 0.00000 0.00000 0.00013 0.00013 1.88599 A5 1.91316 -0.00002 0.00000 0.00001 0.00001 1.91318 A6 1.95253 0.00001 0.00000 -0.00075 -0.00075 1.95178 A7 1.91470 -0.00011 0.00000 -0.00010 -0.00010 1.91460 A8 1.97754 0.00023 0.00000 0.00163 0.00163 1.97917 A9 1.98330 0.00008 0.00000 -0.00034 -0.00034 1.98296 A10 1.88199 0.00004 0.00000 -0.00063 -0.00064 1.88135 A11 1.80635 0.00012 0.00000 0.00002 0.00002 1.80637 A12 1.88983 -0.00036 0.00000 -0.00075 -0.00075 1.88908 A13 1.88362 0.00010 0.00000 0.00072 0.00072 1.88434 A14 1.96320 -0.00016 0.00000 0.00021 0.00021 1.96341 A15 1.95267 -0.00004 0.00000 -0.00080 -0.00080 1.95187 A16 1.93205 0.00008 0.00000 0.00070 0.00070 1.93275 A17 1.89967 -0.00002 0.00000 -0.00019 -0.00019 1.89948 A18 1.83220 0.00004 0.00000 -0.00068 -0.00068 1.83152 A19 1.95843 -0.00003 0.00000 0.00016 0.00016 1.95859 A20 2.06045 0.00014 0.00000 0.00039 0.00039 2.06084 A21 2.00853 -0.00008 0.00000 -0.00027 -0.00027 2.00826 A22 1.95243 0.00004 0.00000 0.00032 0.00032 1.95275 A23 1.93935 -0.00001 0.00000 -0.00013 -0.00013 1.93923 A24 1.92498 -0.00002 0.00000 -0.00015 -0.00015 1.92483 A25 1.88900 -0.00001 0.00000 0.00009 0.00009 1.88909 A26 1.87527 -0.00001 0.00000 0.00012 0.00012 1.87539 A27 1.88009 0.00000 0.00000 -0.00027 -0.00027 1.87982 A28 1.90039 -0.00046 0.00000 0.00031 0.00031 1.90070 A29 1.74946 -0.00006 0.00000 0.00074 0.00074 1.75020 A30 1.89075 -0.00013 0.00000 0.00038 0.00038 1.89113 A31 1.76324 -0.00009 0.00000 -0.00017 -0.00017 1.76307 D1 -1.03534 -0.00002 0.00000 -0.01738 -0.01738 -1.05272 D2 1.06879 0.00011 0.00000 -0.01717 -0.01717 1.05162 D3 -3.04765 -0.00014 0.00000 -0.01714 -0.01714 -3.06479 D4 1.04432 -0.00003 0.00000 -0.01743 -0.01743 1.02689 D5 -3.13474 0.00009 0.00000 -0.01722 -0.01722 3.13123 D6 -0.96800 -0.00015 0.00000 -0.01719 -0.01719 -0.98518 D7 3.13589 -0.00003 0.00000 -0.01774 -0.01774 3.11815 D8 -1.04317 0.00009 0.00000 -0.01753 -0.01753 -1.06070 D9 1.12357 -0.00015 0.00000 -0.01750 -0.01750 1.10608 D10 -0.74143 -0.00002 0.00000 -0.00445 -0.00446 -0.74588 D11 1.39495 0.00005 0.00000 -0.00294 -0.00294 1.39201 D12 -2.83086 -0.00004 0.00000 -0.00421 -0.00421 -2.83506 D13 1.38113 0.00001 0.00000 -0.00397 -0.00397 1.37716 D14 -2.76568 0.00008 0.00000 -0.00246 -0.00246 -2.76814 D15 -0.70830 0.00000 0.00000 -0.00372 -0.00372 -0.71202 D16 -2.95824 -0.00001 0.00000 -0.00461 -0.00461 -2.96285 D17 -0.82187 0.00006 0.00000 -0.00310 -0.00310 -0.82496 D18 1.23552 -0.00002 0.00000 -0.00436 -0.00436 1.23115 D19 -1.01613 -0.00016 0.00000 -0.00257 -0.00257 -1.01870 D20 -3.09160 -0.00014 0.00000 -0.00229 -0.00229 -3.09389 D21 1.19735 -0.00009 0.00000 -0.00127 -0.00127 1.19608 D22 2.14173 -0.00007 0.00000 0.00512 0.00512 2.14686 D23 -1.74289 -0.00007 0.00000 0.00533 0.00533 -1.73756 D24 -2.03265 0.00000 0.00000 0.00669 0.00669 -2.02597 D25 0.36591 0.00001 0.00000 0.00689 0.00689 0.37280 D26 0.01443 0.00004 0.00000 0.00643 0.00643 0.02087 D27 2.41299 0.00004 0.00000 0.00664 0.00664 2.41963 D28 1.14248 0.00007 0.00000 -0.00182 -0.00182 1.14066 D29 -0.93750 -0.00001 0.00000 -0.00210 -0.00210 -0.93960 D30 -3.00655 -0.00012 0.00000 -0.00246 -0.00246 -3.00901 D31 0.89538 -0.00003 0.00000 -0.00554 -0.00554 0.88984 D32 3.00878 -0.00001 0.00000 -0.00529 -0.00529 3.00349 D33 -1.19072 -0.00003 0.00000 -0.00581 -0.00581 -1.19652 D34 -3.00982 0.00000 0.00000 -0.00515 -0.00515 -3.01496 D35 -0.89642 0.00001 0.00000 -0.00490 -0.00490 -0.90131 D36 1.18727 -0.00001 0.00000 -0.00541 -0.00541 1.18186 D37 -0.93367 0.00008 0.00000 0.00177 0.00177 -0.93190 D38 -2.10759 0.00004 0.00000 0.00548 0.00548 -2.10211 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.031579 0.001800 NO RMS Displacement 0.007901 0.001200 NO Predicted change in Energy=-3.063201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784425 -1.397805 1.454893 2 1 0 0.324636 -1.139405 2.408557 3 1 0 0.971861 -2.469984 1.440364 4 1 0 1.740952 -0.887354 1.375132 5 6 0 -0.148864 -1.028347 0.316987 6 1 0 -1.085336 -1.575847 0.417628 7 6 0 -0.487318 0.483555 0.264561 8 1 0 -0.677831 0.823203 1.289537 9 6 0 0.608699 1.297880 -0.372278 10 1 0 0.253154 1.869310 -1.226082 11 1 0 1.296406 0.298433 -0.975475 12 6 0 1.562070 2.028358 0.529910 13 1 0 1.982603 1.373127 1.292305 14 1 0 2.383759 2.462562 -0.037124 15 1 0 1.046422 2.843898 1.046165 16 8 0 0.327949 -1.420374 -0.958099 17 8 0 1.564839 -0.827013 -1.178050 18 1 0 -3.064152 -0.465017 -0.565337 19 8 0 -1.639614 0.739763 -0.524896 20 8 0 -2.764750 0.144315 0.116674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089794 0.000000 3 H 1.088536 1.768258 0.000000 4 H 1.087136 1.771284 1.760816 0.000000 5 C 1.517352 2.147371 2.143902 2.170474 0.000000 6 H 2.145606 2.478367 2.465264 3.062473 1.089433 7 C 2.563930 2.808912 3.497872 2.842173 1.550209 8 H 2.664284 2.471635 3.686368 2.963755 2.157289 9 C 3.261311 3.708651 4.196946 3.018392 2.541716 10 H 4.259567 4.718906 5.143534 4.071738 3.307430 11 H 3.007663 3.803076 3.688596 2.670031 2.349385 12 C 3.633031 3.885264 4.627347 3.041015 3.509426 13 H 3.023264 3.210559 3.976559 2.274869 3.355812 14 H 4.436937 4.816172 5.339141 3.691829 4.327357 15 H 4.269396 4.271275 5.329004 3.809571 4.117607 16 O 2.455893 3.378361 2.696095 2.779326 1.416644 17 O 2.804860 3.807814 3.147549 2.559960 2.283079 18 H 4.445557 4.558808 4.932761 5.199309 3.097538 19 O 3.790082 3.999337 4.580886 4.205454 2.461161 20 O 4.094583 4.055240 4.748576 4.790554 2.873695 6 7 8 9 10 6 H 0.000000 7 C 2.149929 0.000000 8 H 2.584904 1.096463 0.000000 9 C 3.428121 1.506633 2.154555 0.000000 10 H 4.045052 2.165787 2.879134 1.087164 0.000000 11 H 3.335620 2.180283 3.050127 1.354873 1.902322 12 C 4.473439 2.580080 2.654540 1.502151 2.195920 13 H 4.344394 2.819239 2.716677 2.159656 3.095071 14 H 5.343236 3.500081 3.717642 2.149337 2.510985 15 H 4.947080 2.921383 2.667487 2.143305 2.596575 16 O 1.978426 2.405100 3.331231 2.794800 3.301428 17 O 3.182824 2.830207 3.720453 2.465491 2.998830 18 H 2.473030 2.868553 3.285514 4.078592 4.109767 19 O 2.560786 1.420095 2.055275 2.321571 2.313030 20 O 2.422801 2.307304 2.488319 3.598603 3.726439 11 12 13 14 15 11 H 0.000000 12 C 2.308549 0.000000 13 H 2.601665 1.089689 0.000000 14 H 2.597362 1.088685 1.764986 0.000000 15 H 3.260201 1.094311 1.760735 1.762783 0.000000 16 O 1.972944 3.953602 3.950423 4.489068 4.766266 17 O 1.174616 3.327203 3.334337 3.576821 4.323364 18 H 4.445845 5.368279 5.683252 6.207211 5.517489 19 O 3.002999 3.608860 4.101685 4.403803 3.756382 20 O 4.208269 4.737272 5.042762 5.648457 4.762010 16 17 18 19 20 16 O 0.000000 17 O 1.389371 0.000000 18 H 3.545888 4.683377 0.000000 19 O 2.953838 3.626281 1.866130 0.000000 20 O 3.628798 4.622243 0.962324 1.425518 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 0.833462 -1.386781 1.462587 2 1 0 0.409679 -1.105774 2.426483 3 1 0 1.008927 -2.461082 1.461714 4 1 0 1.792007 -0.888646 1.340447 5 6 0 -0.134650 -1.027827 0.350710 6 1 0 -1.072823 -1.562844 0.493719 7 6 0 -0.458697 0.486561 0.281633 8 1 0 -0.610053 0.847085 1.306008 9 6 0 0.623203 1.276707 -0.407646 10 1 0 0.244418 1.836319 -1.259281 11 1 0 1.279030 0.258701 -1.015294 12 6 0 1.614872 2.012880 0.447397 13 1 0 2.054556 1.367079 1.207029 14 1 0 2.421014 2.427354 -0.155580 15 1 0 1.126040 2.843496 0.965700 16 8 0 0.293619 -1.448522 -0.932442 17 8 0 1.528375 -0.873217 -1.205855 18 1 0 -3.072576 -0.448112 -0.441289 19 8 0 -1.634822 0.741146 -0.472413 20 8 0 -2.743342 0.170240 0.218493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7928648 1.3685870 1.0742510 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 516.4520773743 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 = 516.4395042325 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000204 -0.001208 0.002137 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -497.817624562 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000002874 0.000003366 -0.000006015 2 1 -0.000000977 0.000001124 -0.000000708 3 1 -0.000000228 0.000001304 -0.000001540 4 1 -0.000005300 -0.000003141 0.000002285 5 6 0.000004343 -0.000007636 -0.000012059 6 1 0.000000948 -0.000003135 0.000014544 7 6 -0.000002427 0.000005857 0.000003816 8 1 -0.000007007 0.000003533 0.000000324 9 6 0.000005751 -0.000021700 -0.000020405 10 1 -0.000004171 0.000007544 0.000007859 11 1 -0.000012735 0.000022108 0.000011492 12 6 0.000005426 0.000000206 0.000000698 13 1 -0.000002708 -0.000001192 -0.000002148 14 1 -0.000001827 -0.000000898 -0.000001586 15 1 -0.000000585 0.000000403 -0.000002523 16 8 0.000004928 0.000011063 0.000006033 17 8 -0.000001140 -0.000011808 -0.000000808 18 1 -0.000002118 0.000004318 0.000011018 19 8 0.000026032 -0.000004165 -0.000004011 20 8 -0.000009078 -0.000007151 -0.000006265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026032 RMS 0.000008079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052802 RMS 0.000011542 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21519 0.00121 0.00214 0.00453 0.00809 Eigenvalues --- 0.01095 0.01175 0.02401 0.03138 0.03965 Eigenvalues --- 0.04302 0.04422 0.04594 0.05561 0.05588 Eigenvalues --- 0.05690 0.06285 0.06750 0.07659 0.09740 Eigenvalues --- 0.11387 0.11891 0.12207 0.13175 0.14081 Eigenvalues --- 0.14358 0.15075 0.16554 0.17494 0.18274 Eigenvalues --- 0.19489 0.20890 0.23081 0.24189 0.25915 Eigenvalues --- 0.26943 0.28171 0.29625 0.30768 0.31066 Eigenvalues --- 0.31875 0.32499 0.33030 0.33072 0.33362 Eigenvalues --- 0.33614 0.33737 0.33823 0.34137 0.41479 Eigenvalues --- 0.48912 0.48980 0.61820 1.11250 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92544 0.14963 0.12455 0.10722 0.10585 D37 D8 D26 D30 D2 1 -0.08325 -0.06026 -0.05962 0.05921 -0.05845 RFO step: Lambda0=1.363061897D-08 Lambda=-5.55453241D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058053 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 0.00000 0.00000 0.00000 0.00000 2.05942 R2 2.05704 0.00000 0.00000 0.00000 0.00000 2.05703 R3 2.05439 -0.00001 0.00000 -0.00003 -0.00003 2.05436 R4 2.86738 -0.00001 0.00000 -0.00002 -0.00002 2.86736 R5 2.05873 0.00000 0.00000 0.00001 0.00001 2.05874 R6 2.92947 -0.00001 0.00000 0.00000 0.00000 2.92947 R7 2.67707 -0.00002 0.00000 -0.00003 -0.00003 2.67704 R8 2.07201 0.00000 0.00000 0.00001 0.00001 2.07203 R9 2.84712 0.00000 0.00000 -0.00003 -0.00003 2.84709 R10 2.68359 -0.00001 0.00000 -0.00004 -0.00004 2.68355 R11 2.05444 0.00000 0.00000 -0.00001 -0.00001 2.05443 R12 2.83865 0.00000 0.00000 0.00000 0.00000 2.83866 R13 2.21970 0.00003 0.00000 -0.00023 -0.00023 2.21948 R14 2.05921 0.00000 0.00000 -0.00002 -0.00002 2.05919 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05731 R16 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R17 2.62553 -0.00001 0.00000 0.00005 0.00005 2.62558 R18 1.81853 -0.00001 0.00000 -0.00002 -0.00002 1.81851 R19 2.69384 0.00001 0.00000 0.00003 0.00003 2.69387 A1 1.89428 0.00000 0.00000 0.00000 0.00000 1.89428 A2 1.90084 0.00000 0.00000 0.00001 0.00001 1.90086 A3 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A4 1.88599 0.00000 0.00000 -0.00001 -0.00001 1.88598 A5 1.91318 0.00000 0.00000 -0.00005 -0.00005 1.91313 A6 1.95178 0.00000 0.00000 0.00005 0.00005 1.95183 A7 1.91460 -0.00002 0.00000 -0.00013 -0.00013 1.91447 A8 1.97917 0.00001 0.00000 0.00015 0.00015 1.97932 A9 1.98296 0.00001 0.00000 0.00000 0.00000 1.98296 A10 1.88135 0.00001 0.00000 -0.00004 -0.00004 1.88131 A11 1.80637 0.00001 0.00000 0.00009 0.00009 1.80645 A12 1.88908 -0.00004 0.00000 -0.00007 -0.00007 1.88901 A13 1.88434 0.00001 0.00000 0.00011 0.00011 1.88445 A14 1.96341 -0.00003 0.00000 0.00001 0.00001 1.96342 A15 1.95187 0.00001 0.00000 -0.00012 -0.00012 1.95175 A16 1.93275 0.00001 0.00000 0.00006 0.00006 1.93281 A17 1.89948 0.00000 0.00000 0.00000 0.00000 1.89949 A18 1.83152 0.00000 0.00000 -0.00007 -0.00007 1.83145 A19 1.95859 0.00000 0.00000 0.00002 0.00002 1.95860 A20 2.06084 0.00000 0.00000 0.00003 0.00003 2.06087 A21 2.00826 0.00000 0.00000 -0.00006 -0.00006 2.00820 A22 1.95275 0.00000 0.00000 0.00002 0.00002 1.95276 A23 1.93923 0.00000 0.00000 -0.00002 -0.00002 1.93920 A24 1.92483 0.00000 0.00000 -0.00002 -0.00002 1.92481 A25 1.88909 0.00000 0.00000 0.00002 0.00002 1.88911 A26 1.87539 0.00000 0.00000 0.00002 0.00002 1.87541 A27 1.87982 0.00000 0.00000 -0.00001 -0.00001 1.87981 A28 1.90070 -0.00005 0.00000 0.00001 0.00001 1.90070 A29 1.75020 -0.00002 0.00000 0.00004 0.00004 1.75024 A30 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A31 1.76307 0.00001 0.00000 0.00004 0.00004 1.76311 D1 -1.05272 0.00000 0.00000 -0.00038 -0.00038 -1.05310 D2 1.05162 0.00002 0.00000 -0.00043 -0.00043 1.05119 D3 -3.06479 -0.00001 0.00000 -0.00040 -0.00040 -3.06520 D4 1.02689 0.00000 0.00000 -0.00042 -0.00042 1.02647 D5 3.13123 0.00001 0.00000 -0.00046 -0.00046 3.13076 D6 -0.98518 -0.00001 0.00000 -0.00044 -0.00044 -0.98562 D7 3.11815 0.00000 0.00000 -0.00043 -0.00043 3.11772 D8 -1.06070 0.00001 0.00000 -0.00048 -0.00048 -1.06117 D9 1.10608 -0.00001 0.00000 -0.00045 -0.00045 1.10562 D10 -0.74588 0.00000 0.00000 -0.00055 -0.00055 -0.74643 D11 1.39201 0.00001 0.00000 -0.00039 -0.00039 1.39162 D12 -2.83506 0.00000 0.00000 -0.00055 -0.00055 -2.83561 D13 1.37716 0.00000 0.00000 -0.00065 -0.00065 1.37651 D14 -2.76814 0.00000 0.00000 -0.00049 -0.00049 -2.76862 D15 -0.71202 -0.00001 0.00000 -0.00065 -0.00065 -0.71267 D16 -2.96285 0.00001 0.00000 -0.00060 -0.00060 -2.96345 D17 -0.82496 0.00001 0.00000 -0.00044 -0.00044 -0.82540 D18 1.23115 0.00000 0.00000 -0.00060 -0.00060 1.23055 D19 -1.01870 -0.00001 0.00000 -0.00020 -0.00020 -1.01890 D20 -3.09389 -0.00001 0.00000 -0.00010 -0.00010 -3.09398 D21 1.19608 -0.00001 0.00000 -0.00006 -0.00006 1.19602 D22 2.14686 0.00000 0.00000 0.00098 0.00098 2.14784 D23 -1.73756 0.00000 0.00000 0.00094 0.00094 -1.73662 D24 -2.02597 0.00001 0.00000 0.00117 0.00117 -2.02480 D25 0.37280 0.00000 0.00000 0.00113 0.00113 0.37393 D26 0.02087 0.00001 0.00000 0.00117 0.00117 0.02203 D27 2.41963 0.00001 0.00000 0.00113 0.00113 2.42076 D28 1.14066 0.00002 0.00000 0.00039 0.00039 1.14105 D29 -0.93960 0.00000 0.00000 0.00032 0.00032 -0.93928 D30 -3.00901 -0.00001 0.00000 0.00029 0.00029 -3.00873 D31 0.88984 0.00000 0.00000 -0.00043 -0.00043 0.88941 D32 3.00349 0.00000 0.00000 -0.00041 -0.00041 3.00308 D33 -1.19652 0.00000 0.00000 -0.00045 -0.00045 -1.19698 D34 -3.01496 0.00000 0.00000 -0.00044 -0.00044 -3.01540 D35 -0.90131 0.00000 0.00000 -0.00042 -0.00042 -0.90173 D36 1.18186 0.00000 0.00000 -0.00046 -0.00046 1.18140 D37 -0.93190 0.00001 0.00000 0.00001 0.00001 -0.93190 D38 -2.10211 0.00000 0.00000 -0.00002 -0.00002 -2.10213 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001619 0.001800 YES RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-2.095735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5502 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4166 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0965 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5066 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4201 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5022 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1746 -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) 1.0943 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4255 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5344 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9104 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8169 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0591 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.617 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.8288 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6987 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.3984 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.615 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.7935 -DE/DX = 0.0 ! ! A11 A(6,5,16) 103.4972 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.2363 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9649 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.4952 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.8337 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7385 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.8324 -DE/DX = 0.0 ! ! A18 A(9,7,19) 104.9385 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.2187 -DE/DX = 0.0 ! ! A20 A(7,9,12) 118.0775 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.0647 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.8842 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1094 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.2847 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.237 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4519 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.7057 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.9019 -DE/DX = -0.0001 ! ! A29 A(11,17,16) 100.2791 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.3537 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.0163 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.3164 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.2532 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -175.5997 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.8363 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.406 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -56.4469 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.6568 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.7735 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 63.3736 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -42.7359 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 79.7561 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -162.4371 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 78.9055 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -158.6025 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -40.7958 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -169.7588 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -47.2668 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 70.5399 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -58.3674 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.2666 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 68.5303 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 123.0059 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -99.5549 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -116.0793 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 21.3599 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) 1.1955 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 138.6347 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 65.355 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -53.835 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -172.4038 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 50.984 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 172.0872 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -68.5558 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -172.7447 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -51.6414 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 67.7155 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) -53.3941 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -120.4421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784425 -1.397805 1.454893 2 1 0 0.324636 -1.139405 2.408557 3 1 0 0.971861 -2.469984 1.440364 4 1 0 1.740952 -0.887354 1.375132 5 6 0 -0.148864 -1.028347 0.316987 6 1 0 -1.085336 -1.575847 0.417628 7 6 0 -0.487318 0.483555 0.264561 8 1 0 -0.677831 0.823203 1.289537 9 6 0 0.608699 1.297880 -0.372278 10 1 0 0.253154 1.869310 -1.226082 11 1 0 1.296406 0.298433 -0.975475 12 6 0 1.562070 2.028358 0.529910 13 1 0 1.982603 1.373127 1.292305 14 1 0 2.383759 2.462562 -0.037124 15 1 0 1.046422 2.843898 1.046165 16 8 0 0.327949 -1.420374 -0.958099 17 8 0 1.564839 -0.827013 -1.178050 18 1 0 -3.064152 -0.465017 -0.565337 19 8 0 -1.639614 0.739763 -0.524896 20 8 0 -2.764750 0.144315 0.116674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089794 0.000000 3 H 1.088536 1.768258 0.000000 4 H 1.087136 1.771284 1.760816 0.000000 5 C 1.517352 2.147371 2.143902 2.170474 0.000000 6 H 2.145606 2.478367 2.465264 3.062473 1.089433 7 C 2.563930 2.808912 3.497872 2.842173 1.550209 8 H 2.664284 2.471635 3.686368 2.963755 2.157289 9 C 3.261311 3.708651 4.196946 3.018392 2.541716 10 H 4.259567 4.718906 5.143534 4.071738 3.307430 11 H 3.007663 3.803076 3.688596 2.670031 2.349385 12 C 3.633031 3.885264 4.627347 3.041015 3.509426 13 H 3.023264 3.210559 3.976559 2.274869 3.355812 14 H 4.436937 4.816172 5.339141 3.691829 4.327357 15 H 4.269396 4.271275 5.329004 3.809571 4.117607 16 O 2.455893 3.378361 2.696095 2.779326 1.416644 17 O 2.804860 3.807814 3.147549 2.559960 2.283079 18 H 4.445557 4.558808 4.932761 5.199309 3.097538 19 O 3.790082 3.999337 4.580886 4.205454 2.461161 20 O 4.094583 4.055240 4.748576 4.790554 2.873695 6 7 8 9 10 6 H 0.000000 7 C 2.149929 0.000000 8 H 2.584904 1.096463 0.000000 9 C 3.428121 1.506633 2.154555 0.000000 10 H 4.045052 2.165787 2.879134 1.087164 0.000000 11 H 3.335620 2.180283 3.050127 1.354873 1.902322 12 C 4.473439 2.580080 2.654540 1.502151 2.195920 13 H 4.344394 2.819239 2.716677 2.159656 3.095071 14 H 5.343236 3.500081 3.717642 2.149337 2.510985 15 H 4.947080 2.921383 2.667487 2.143305 2.596575 16 O 1.978426 2.405100 3.331231 2.794800 3.301428 17 O 3.182824 2.830207 3.720453 2.465491 2.998830 18 H 2.473030 2.868553 3.285514 4.078592 4.109767 19 O 2.560786 1.420095 2.055275 2.321571 2.313030 20 O 2.422801 2.307304 2.488319 3.598603 3.726439 11 12 13 14 15 11 H 0.000000 12 C 2.308549 0.000000 13 H 2.601665 1.089689 0.000000 14 H 2.597362 1.088685 1.764986 0.000000 15 H 3.260201 1.094311 1.760735 1.762783 0.000000 16 O 1.972944 3.953602 3.950423 4.489068 4.766266 17 O 1.174616 3.327203 3.334337 3.576821 4.323364 18 H 4.445845 5.368279 5.683252 6.207211 5.517489 19 O 3.002999 3.608860 4.101685 4.403803 3.756382 20 O 4.208269 4.737272 5.042762 5.648457 4.762010 16 17 18 19 20 16 O 0.000000 17 O 1.389371 0.000000 18 H 3.545888 4.683377 0.000000 19 O 2.953838 3.626281 1.866130 0.000000 20 O 3.628798 4.622243 0.962324 1.425518 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 0.833462 -1.386781 1.462587 2 1 0 0.409679 -1.105774 2.426483 3 1 0 1.008927 -2.461082 1.461714 4 1 0 1.792007 -0.888646 1.340447 5 6 0 -0.134650 -1.027827 0.350710 6 1 0 -1.072823 -1.562844 0.493719 7 6 0 -0.458697 0.486561 0.281633 8 1 0 -0.610053 0.847085 1.306008 9 6 0 0.623203 1.276707 -0.407646 10 1 0 0.244418 1.836319 -1.259281 11 1 0 1.279030 0.258701 -1.015294 12 6 0 1.614872 2.012880 0.447397 13 1 0 2.054556 1.367079 1.207029 14 1 0 2.421014 2.427354 -0.155580 15 1 0 1.126040 2.843496 0.965700 16 8 0 0.293619 -1.448522 -0.932442 17 8 0 1.528375 -0.873217 -1.205855 18 1 0 -3.072576 -0.448112 -0.441289 19 8 0 -1.634822 0.741146 -0.472413 20 8 0 -2.743342 0.170240 0.218493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7928648 1.3685870 1.0742510 ********************************************************************** 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 -- -19.32458 -19.32235 -19.32035 -19.30865 -10.35964 Alpha occ. eigenvalues -- -10.35416 -10.31945 -10.29698 -10.28699 -1.25309 Alpha occ. eigenvalues -- -1.24477 -1.03702 -0.99558 -0.91112 -0.85737 Alpha occ. eigenvalues -- -0.79446 -0.72447 -0.70355 -0.64241 -0.61910 Alpha occ. eigenvalues -- -0.59514 -0.58804 -0.56365 -0.53511 -0.52563 Alpha occ. eigenvalues -- -0.52002 -0.51094 -0.49003 -0.47784 -0.47378 Alpha occ. eigenvalues -- -0.46235 -0.43247 -0.42470 -0.41166 -0.36241 Alpha occ. eigenvalues -- -0.35298 -0.30490 Alpha virt. eigenvalues -- 0.02850 0.03247 0.03752 0.04181 0.05094 Alpha virt. eigenvalues -- 0.05478 0.05850 0.06318 0.07117 0.07906 Alpha virt. eigenvalues -- 0.08425 0.09419 0.09534 0.10430 0.11319 Alpha virt. eigenvalues -- 0.11642 0.11791 0.12121 0.12574 0.12648 Alpha virt. eigenvalues -- 0.13255 0.13827 0.14712 0.14729 0.15273 Alpha virt. eigenvalues -- 0.15457 0.15770 0.16399 0.16891 0.17180 Alpha virt. eigenvalues -- 0.18294 0.18887 0.19444 0.19730 0.20291 Alpha virt. eigenvalues -- 0.21041 0.21758 0.22075 0.22541 0.22828 Alpha virt. eigenvalues -- 0.23802 0.24104 0.24950 0.25348 0.25854 Alpha virt. eigenvalues -- 0.26623 0.26795 0.27536 0.27889 0.28540 Alpha virt. eigenvalues -- 0.28714 0.29025 0.29376 0.30616 0.30732 Alpha virt. eigenvalues -- 0.31358 0.31574 0.32269 0.32493 0.33584 Alpha virt. eigenvalues -- 0.33781 0.33964 0.34455 0.35203 0.35723 Alpha virt. eigenvalues -- 0.35785 0.36495 0.37059 0.37475 0.37904 Alpha virt. eigenvalues -- 0.38431 0.38554 0.39246 0.40156 0.40394 Alpha virt. eigenvalues -- 0.40953 0.41232 0.41932 0.42353 0.42795 Alpha virt. eigenvalues -- 0.43181 0.43842 0.44290 0.44608 0.44958 Alpha virt. eigenvalues -- 0.45495 0.46233 0.46840 0.47646 0.48164 Alpha virt. eigenvalues -- 0.48655 0.48814 0.49142 0.50630 0.51139 Alpha virt. eigenvalues -- 0.51205 0.51863 0.52428 0.52976 0.53623 Alpha virt. eigenvalues -- 0.54208 0.54295 0.54797 0.55692 0.55776 Alpha virt. eigenvalues -- 0.56147 0.57459 0.57798 0.58573 0.58712 Alpha virt. eigenvalues -- 0.59558 0.60137 0.60645 0.61824 0.62184 Alpha virt. eigenvalues -- 0.62450 0.63263 0.63789 0.65095 0.65289 Alpha virt. eigenvalues -- 0.65996 0.66845 0.67352 0.68755 0.69747 Alpha virt. eigenvalues -- 0.70619 0.71543 0.72129 0.72252 0.73660 Alpha virt. eigenvalues -- 0.74153 0.75787 0.76318 0.76477 0.77138 Alpha virt. eigenvalues -- 0.77599 0.78192 0.78986 0.79593 0.80344 Alpha virt. eigenvalues -- 0.81017 0.81285 0.82197 0.83100 0.83792 Alpha virt. eigenvalues -- 0.84419 0.84900 0.85582 0.86189 0.87468 Alpha virt. eigenvalues -- 0.88147 0.88915 0.89515 0.89604 0.90041 Alpha virt. eigenvalues -- 0.90694 0.91674 0.91967 0.92563 0.93262 Alpha virt. eigenvalues -- 0.93621 0.94090 0.95365 0.95524 0.96123 Alpha virt. eigenvalues -- 0.96520 0.97166 0.97671 0.98250 0.99323 Alpha virt. eigenvalues -- 0.99467 1.00712 1.01055 1.01828 1.02731 Alpha virt. eigenvalues -- 1.03776 1.04279 1.04883 1.05050 1.05422 Alpha virt. eigenvalues -- 1.07201 1.07469 1.08080 1.08316 1.09406 Alpha virt. eigenvalues -- 1.10327 1.10464 1.11447 1.12445 1.12679 Alpha virt. eigenvalues -- 1.12967 1.13547 1.14649 1.15166 1.15731 Alpha virt. eigenvalues -- 1.16440 1.17096 1.17352 1.18670 1.18767 Alpha virt. eigenvalues -- 1.19538 1.20680 1.21457 1.22908 1.23420 Alpha virt. eigenvalues -- 1.24394 1.24798 1.25184 1.26378 1.27252 Alpha virt. eigenvalues -- 1.27532 1.28727 1.29761 1.30512 1.32118 Alpha virt. eigenvalues -- 1.32440 1.33150 1.34290 1.34719 1.35639 Alpha virt. eigenvalues -- 1.36269 1.37555 1.37781 1.38523 1.39786 Alpha virt. eigenvalues -- 1.40555 1.41782 1.42451 1.42895 1.45129 Alpha virt. eigenvalues -- 1.45603 1.45820 1.47231 1.47652 1.47968 Alpha virt. eigenvalues -- 1.48284 1.48521 1.49996 1.51526 1.51813 Alpha virt. eigenvalues -- 1.52856 1.54097 1.54897 1.55238 1.55904 Alpha virt. eigenvalues -- 1.56283 1.56983 1.57090 1.58457 1.58682 Alpha virt. eigenvalues -- 1.59381 1.59975 1.60796 1.61984 1.62937 Alpha virt. eigenvalues -- 1.63166 1.63765 1.63989 1.65537 1.66134 Alpha virt. eigenvalues -- 1.66622 1.68075 1.68998 1.69167 1.70022 Alpha virt. eigenvalues -- 1.70477 1.71522 1.72299 1.72794 1.73140 Alpha virt. eigenvalues -- 1.74148 1.75546 1.75999 1.76811 1.77483 Alpha virt. eigenvalues -- 1.78011 1.79409 1.79977 1.80720 1.81693 Alpha virt. eigenvalues -- 1.82104 1.83080 1.83374 1.85907 1.87293 Alpha virt. eigenvalues -- 1.87710 1.88276 1.89137 1.90603 1.91744 Alpha virt. eigenvalues -- 1.91978 1.92800 1.93780 1.94436 1.95523 Alpha virt. eigenvalues -- 1.97510 1.97808 1.98046 1.99865 2.01118 Alpha virt. eigenvalues -- 2.03247 2.03918 2.04609 2.06430 2.07282 Alpha virt. eigenvalues -- 2.08938 2.10079 2.11100 2.12027 2.12826 Alpha virt. eigenvalues -- 2.15075 2.15307 2.16272 2.17311 2.17594 Alpha virt. eigenvalues -- 2.19438 2.20017 2.20629 2.21636 2.22691 Alpha virt. eigenvalues -- 2.24416 2.25486 2.26724 2.27607 2.28549 Alpha virt. eigenvalues -- 2.29070 2.30486 2.31040 2.32030 2.33472 Alpha virt. eigenvalues -- 2.35324 2.36357 2.36927 2.38864 2.39585 Alpha virt. eigenvalues -- 2.40836 2.42431 2.44255 2.45007 2.45943 Alpha virt. eigenvalues -- 2.47825 2.48785 2.49050 2.53077 2.55370 Alpha virt. eigenvalues -- 2.57390 2.58640 2.59392 2.60390 2.62268 Alpha virt. eigenvalues -- 2.64344 2.65098 2.66144 2.67711 2.70355 Alpha virt. eigenvalues -- 2.72064 2.73020 2.73911 2.75153 2.79426 Alpha virt. eigenvalues -- 2.81141 2.81536 2.83126 2.83692 2.87616 Alpha virt. eigenvalues -- 2.88650 2.90449 2.91616 2.92508 2.94421 Alpha virt. eigenvalues -- 2.96544 2.97000 2.98349 3.00223 3.02984 Alpha virt. eigenvalues -- 3.04349 3.06914 3.09991 3.10345 3.13105 Alpha virt. eigenvalues -- 3.15138 3.16576 3.18275 3.20848 3.21374 Alpha virt. eigenvalues -- 3.23402 3.24878 3.27825 3.28292 3.29144 Alpha virt. eigenvalues -- 3.29916 3.31306 3.35644 3.37002 3.37104 Alpha virt. eigenvalues -- 3.39852 3.42397 3.43821 3.44542 3.44683 Alpha virt. eigenvalues -- 3.46010 3.47509 3.48610 3.50341 3.50954 Alpha virt. eigenvalues -- 3.52184 3.53248 3.54013 3.54390 3.55150 Alpha virt. eigenvalues -- 3.57105 3.58223 3.58798 3.59794 3.61564 Alpha virt. eigenvalues -- 3.64251 3.65682 3.66317 3.67789 3.69747 Alpha virt. eigenvalues -- 3.70621 3.72784 3.73436 3.73998 3.74365 Alpha virt. eigenvalues -- 3.75252 3.76709 3.78445 3.79667 3.80728 Alpha virt. eigenvalues -- 3.82599 3.84123 3.85046 3.85740 3.86106 Alpha virt. eigenvalues -- 3.90117 3.91023 3.92773 3.94162 3.95219 Alpha virt. eigenvalues -- 3.96032 3.97462 3.98833 4.00400 4.01339 Alpha virt. eigenvalues -- 4.01916 4.02765 4.05046 4.05465 4.06663 Alpha virt. eigenvalues -- 4.08077 4.09477 4.11292 4.13561 4.13796 Alpha virt. eigenvalues -- 4.16110 4.16486 4.16812 4.18820 4.19089 Alpha virt. eigenvalues -- 4.21614 4.22981 4.24047 4.25855 4.26369 Alpha virt. eigenvalues -- 4.28596 4.30196 4.31787 4.32866 4.34327 Alpha virt. eigenvalues -- 4.36437 4.38525 4.41124 4.42046 4.42968 Alpha virt. eigenvalues -- 4.44353 4.45026 4.48990 4.49926 4.51064 Alpha virt. eigenvalues -- 4.52368 4.53734 4.54322 4.56702 4.57600 Alpha virt. eigenvalues -- 4.58979 4.59881 4.60899 4.63800 4.64069 Alpha virt. eigenvalues -- 4.65390 4.66306 4.67143 4.72032 4.72447 Alpha virt. eigenvalues -- 4.73588 4.73929 4.76740 4.78514 4.80915 Alpha virt. eigenvalues -- 4.83867 4.84315 4.85985 4.88457 4.90738 Alpha virt. eigenvalues -- 4.92785 4.95468 4.97537 4.99083 4.99473 Alpha virt. eigenvalues -- 5.00418 5.01125 5.02090 5.04127 5.05316 Alpha virt. eigenvalues -- 5.06452 5.07680 5.08148 5.10442 5.12439 Alpha virt. eigenvalues -- 5.14649 5.15028 5.16944 5.18646 5.19336 Alpha virt. eigenvalues -- 5.20750 5.22910 5.24005 5.25621 5.27012 Alpha virt. eigenvalues -- 5.27956 5.29765 5.31773 5.34041 5.36789 Alpha virt. eigenvalues -- 5.39175 5.39849 5.42145 5.44505 5.48455 Alpha virt. eigenvalues -- 5.51727 5.52628 5.53370 5.55238 5.58437 Alpha virt. eigenvalues -- 5.59718 5.64613 5.65414 5.66075 5.71964 Alpha virt. eigenvalues -- 5.73095 5.77795 5.81026 5.81832 5.88077 Alpha virt. eigenvalues -- 5.91014 5.92109 5.94443 5.97044 6.00475 Alpha virt. eigenvalues -- 6.02124 6.04956 6.08985 6.11354 6.19025 Alpha virt. eigenvalues -- 6.22447 6.26835 6.29598 6.32194 6.35725 Alpha virt. eigenvalues -- 6.41447 6.43259 6.46640 6.47447 6.50006 Alpha virt. eigenvalues -- 6.53613 6.55586 6.56382 6.58199 6.61369 Alpha virt. eigenvalues -- 6.63385 6.64823 6.66670 6.70016 6.72737 Alpha virt. eigenvalues -- 6.73660 6.77189 6.80650 6.85027 6.88800 Alpha virt. eigenvalues -- 6.89660 6.92623 6.94391 6.97886 7.00201 Alpha virt. eigenvalues -- 7.04422 7.05105 7.05790 7.09083 7.09932 Alpha virt. eigenvalues -- 7.11215 7.13706 7.19205 7.22890 7.24518 Alpha virt. eigenvalues -- 7.26898 7.35068 7.37960 7.42827 7.52403 Alpha virt. eigenvalues -- 7.54675 7.57559 7.60858 7.73665 7.83659 Alpha virt. eigenvalues -- 7.90430 7.98988 8.08609 8.20651 8.37954 Alpha virt. eigenvalues -- 8.45139 14.39268 15.07069 15.45318 15.55968 Alpha virt. eigenvalues -- 17.25654 17.61755 18.42723 18.68760 19.24215 Beta occ. eigenvalues -- -19.32455 -19.32032 -19.32030 -19.29810 -10.35976 Beta occ. eigenvalues -- -10.35370 -10.31192 -10.29718 -10.28697 -1.24943 Beta occ. eigenvalues -- -1.23533 -1.03539 -0.97792 -0.90045 -0.85191 Beta occ. eigenvalues -- -0.79202 -0.71607 -0.69042 -0.64033 -0.61052 Beta occ. eigenvalues -- -0.58803 -0.58020 -0.55866 -0.53015 -0.51696 Beta occ. eigenvalues -- -0.51291 -0.49797 -0.48462 -0.46964 -0.46828 Beta occ. eigenvalues -- -0.45586 -0.42719 -0.41447 -0.39926 -0.35845 Beta occ. eigenvalues -- -0.33525 Beta virt. eigenvalues -- -0.04462 0.02966 0.03331 0.03798 0.04389 Beta virt. eigenvalues -- 0.05167 0.05580 0.05932 0.06507 0.07160 Beta virt. eigenvalues -- 0.07998 0.08545 0.09525 0.09600 0.10498 Beta virt. eigenvalues -- 0.11398 0.11720 0.11923 0.12252 0.12686 Beta virt. eigenvalues -- 0.12746 0.13486 0.14007 0.14817 0.14860 Beta virt. eigenvalues -- 0.15344 0.15540 0.16036 0.16523 0.17007 Beta virt. eigenvalues -- 0.17264 0.18443 0.18956 0.19580 0.19822 Beta virt. eigenvalues -- 0.20490 0.21207 0.21832 0.22277 0.22683 Beta virt. eigenvalues -- 0.23022 0.24044 0.24351 0.25042 0.25525 Beta virt. eigenvalues -- 0.26008 0.26800 0.26914 0.27712 0.28071 Beta virt. eigenvalues -- 0.28711 0.28942 0.29126 0.29452 0.30695 Beta virt. eigenvalues -- 0.30934 0.31486 0.31735 0.32322 0.32587 Beta virt. eigenvalues -- 0.33779 0.33959 0.34134 0.34545 0.35284 Beta virt. eigenvalues -- 0.35814 0.35973 0.36617 0.37161 0.37617 Beta virt. eigenvalues -- 0.38030 0.38607 0.38676 0.39361 0.40483 Beta virt. eigenvalues -- 0.40624 0.41269 0.41512 0.42087 0.42505 Beta virt. eigenvalues -- 0.42969 0.43499 0.44055 0.44428 0.44834 Beta virt. eigenvalues -- 0.45040 0.45541 0.46281 0.46997 0.47786 Beta virt. eigenvalues -- 0.48212 0.48761 0.48879 0.49266 0.50696 Beta virt. eigenvalues -- 0.51196 0.51634 0.52124 0.52628 0.53053 Beta virt. eigenvalues -- 0.53691 0.54321 0.54392 0.54887 0.55763 Beta virt. eigenvalues -- 0.56091 0.56258 0.57617 0.58054 0.58717 Beta virt. eigenvalues -- 0.58898 0.59591 0.60232 0.60876 0.61924 Beta virt. eigenvalues -- 0.62264 0.62657 0.63304 0.63852 0.65170 Beta virt. eigenvalues -- 0.65480 0.66108 0.66948 0.67536 0.68887 Beta virt. eigenvalues -- 0.69819 0.70675 0.71639 0.72209 0.72388 Beta virt. eigenvalues -- 0.73751 0.74353 0.75836 0.76475 0.76554 Beta virt. eigenvalues -- 0.77195 0.77663 0.78297 0.79055 0.79686 Beta virt. eigenvalues -- 0.80464 0.81111 0.81377 0.82316 0.83186 Beta virt. eigenvalues -- 0.83940 0.84497 0.84973 0.85678 0.86247 Beta virt. eigenvalues -- 0.87554 0.88275 0.89071 0.89596 0.89705 Beta virt. eigenvalues -- 0.90125 0.90755 0.91805 0.92087 0.92674 Beta virt. eigenvalues -- 0.93313 0.93712 0.94167 0.95510 0.95623 Beta virt. eigenvalues -- 0.96316 0.96583 0.97304 0.97790 0.98351 Beta virt. eigenvalues -- 0.99369 0.99580 1.00808 1.01259 1.01908 Beta virt. eigenvalues -- 1.02849 1.03931 1.04349 1.04998 1.05123 Beta virt. eigenvalues -- 1.05671 1.07286 1.07619 1.08180 1.08387 Beta virt. eigenvalues -- 1.09480 1.10465 1.10522 1.11502 1.12548 Beta virt. eigenvalues -- 1.12748 1.13006 1.13631 1.14722 1.15286 Beta virt. eigenvalues -- 1.15861 1.16477 1.17137 1.17423 1.18750 Beta virt. eigenvalues -- 1.18888 1.19674 1.20731 1.21486 1.22954 Beta virt. eigenvalues -- 1.23491 1.24465 1.24869 1.25226 1.26460 Beta virt. eigenvalues -- 1.27341 1.27597 1.28837 1.29889 1.30602 Beta virt. eigenvalues -- 1.32187 1.32495 1.33227 1.34320 1.34808 Beta virt. eigenvalues -- 1.35696 1.36341 1.37679 1.37850 1.38601 Beta virt. eigenvalues -- 1.39832 1.40629 1.41855 1.42566 1.42964 Beta virt. eigenvalues -- 1.45177 1.45714 1.45942 1.47289 1.47742 Beta virt. eigenvalues -- 1.48117 1.48405 1.48801 1.50167 1.51598 Beta virt. eigenvalues -- 1.51911 1.52918 1.54213 1.55056 1.55333 Beta virt. eigenvalues -- 1.56019 1.56375 1.57066 1.57260 1.58510 Beta virt. eigenvalues -- 1.58769 1.59734 1.60146 1.60887 1.62151 Beta virt. eigenvalues -- 1.63104 1.63287 1.63875 1.64186 1.65684 Beta virt. eigenvalues -- 1.66191 1.66919 1.68200 1.69187 1.69279 Beta virt. eigenvalues -- 1.70139 1.70586 1.71710 1.72469 1.72940 Beta virt. eigenvalues -- 1.73283 1.74252 1.75761 1.76176 1.76937 Beta virt. eigenvalues -- 1.77684 1.78121 1.79509 1.80240 1.80832 Beta virt. eigenvalues -- 1.81840 1.82215 1.83208 1.83685 1.86130 Beta virt. eigenvalues -- 1.87485 1.87885 1.88411 1.89417 1.90745 Beta virt. eigenvalues -- 1.91912 1.92144 1.92912 1.93970 1.94555 Beta virt. eigenvalues -- 1.95660 1.97611 1.97957 1.98110 2.00001 Beta virt. eigenvalues -- 2.01439 2.03348 2.04225 2.04814 2.06585 Beta virt. eigenvalues -- 2.07466 2.09064 2.10345 2.11394 2.12203 Beta virt. eigenvalues -- 2.12935 2.15184 2.15397 2.16424 2.17656 Beta virt. eigenvalues -- 2.17928 2.19702 2.20225 2.20747 2.21860 Beta virt. eigenvalues -- 2.22828 2.24744 2.25718 2.26929 2.27897 Beta virt. eigenvalues -- 2.28751 2.29295 2.30674 2.31291 2.32418 Beta virt. eigenvalues -- 2.33665 2.35505 2.36694 2.37133 2.39136 Beta virt. eigenvalues -- 2.39897 2.41126 2.42642 2.44404 2.45182 Beta virt. eigenvalues -- 2.46232 2.47983 2.48925 2.49213 2.53275 Beta virt. eigenvalues -- 2.55708 2.57844 2.59112 2.59542 2.60654 Beta virt. eigenvalues -- 2.62480 2.64507 2.65414 2.66339 2.67926 Beta virt. eigenvalues -- 2.70551 2.72323 2.73194 2.74041 2.75390 Beta virt. eigenvalues -- 2.79580 2.81396 2.81690 2.83303 2.83901 Beta virt. eigenvalues -- 2.87993 2.88953 2.90703 2.91913 2.92734 Beta virt. eigenvalues -- 2.94881 2.96890 2.97362 2.98738 3.00609 Beta virt. eigenvalues -- 3.03472 3.04604 3.07132 3.10164 3.10586 Beta virt. eigenvalues -- 3.13391 3.15354 3.16892 3.18416 3.21003 Beta virt. eigenvalues -- 3.21731 3.23733 3.25241 3.28079 3.28573 Beta virt. eigenvalues -- 3.29524 3.30153 3.31493 3.35725 3.37266 Beta virt. eigenvalues -- 3.37557 3.40191 3.42660 3.44067 3.44754 Beta virt. eigenvalues -- 3.44971 3.46153 3.48004 3.48773 3.50529 Beta virt. eigenvalues -- 3.51301 3.52577 3.53488 3.54248 3.54911 Beta virt. eigenvalues -- 3.55368 3.57418 3.58740 3.59078 3.60106 Beta virt. eigenvalues -- 3.61926 3.64498 3.65816 3.66579 3.68122 Beta virt. eigenvalues -- 3.70044 3.71155 3.73103 3.73706 3.74096 Beta virt. eigenvalues -- 3.74587 3.75525 3.76990 3.79103 3.80042 Beta virt. eigenvalues -- 3.80844 3.82972 3.84308 3.85569 3.85944 Beta virt. eigenvalues -- 3.86831 3.90321 3.91294 3.93061 3.94366 Beta virt. eigenvalues -- 3.95613 3.96581 3.97667 3.99033 4.00674 Beta virt. eigenvalues -- 4.01559 4.02120 4.02940 4.05305 4.06172 Beta virt. eigenvalues -- 4.07124 4.08337 4.09836 4.11473 4.13814 Beta virt. eigenvalues -- 4.13959 4.16397 4.16642 4.17184 4.19078 Beta virt. eigenvalues -- 4.19327 4.21926 4.23284 4.24320 4.26103 Beta virt. eigenvalues -- 4.26587 4.28945 4.30535 4.32212 4.33189 Beta virt. eigenvalues -- 4.34821 4.36822 4.38718 4.41465 4.42397 Beta virt. eigenvalues -- 4.43130 4.44625 4.45272 4.49180 4.50110 Beta virt. eigenvalues -- 4.51267 4.52625 4.53895 4.54517 4.56870 Beta virt. eigenvalues -- 4.57848 4.59267 4.60035 4.61179 4.64049 Beta virt. eigenvalues -- 4.64325 4.65619 4.66673 4.67391 4.72327 Beta virt. eigenvalues -- 4.72851 4.73905 4.74279 4.76858 4.78687 Beta virt. eigenvalues -- 4.81130 4.84103 4.84425 4.86248 4.88568 Beta virt. eigenvalues -- 4.91009 4.92876 4.95767 4.97981 4.99316 Beta virt. eigenvalues -- 4.99984 5.00662 5.01257 5.02303 5.04253 Beta virt. eigenvalues -- 5.05528 5.06665 5.08044 5.08302 5.10690 Beta virt. eigenvalues -- 5.12600 5.14964 5.15267 5.17292 5.18915 Beta virt. eigenvalues -- 5.19427 5.20958 5.23189 5.24242 5.25830 Beta virt. eigenvalues -- 5.27281 5.28322 5.30057 5.32057 5.34208 Beta virt. eigenvalues -- 5.36960 5.39249 5.40134 5.42489 5.44752 Beta virt. eigenvalues -- 5.48830 5.52080 5.52724 5.53626 5.55680 Beta virt. eigenvalues -- 5.58828 5.59965 5.64953 5.65683 5.66471 Beta virt. eigenvalues -- 5.72106 5.73416 5.78441 5.81520 5.82740 Beta virt. eigenvalues -- 5.88445 5.91339 5.92196 5.94592 5.97365 Beta virt. eigenvalues -- 6.00673 6.02406 6.05087 6.09113 6.11670 Beta virt. eigenvalues -- 6.19155 6.22946 6.27036 6.30011 6.32606 Beta virt. eigenvalues -- 6.36495 6.41686 6.43827 6.46963 6.48142 Beta virt. eigenvalues -- 6.50062 6.54067 6.55730 6.56596 6.58599 Beta virt. eigenvalues -- 6.61530 6.63532 6.65625 6.67225 6.70337 Beta virt. eigenvalues -- 6.73823 6.74043 6.77692 6.81253 6.85061 Beta virt. eigenvalues -- 6.88913 6.90106 6.93066 6.95530 6.98054 Beta virt. eigenvalues -- 7.00380 7.05200 7.05961 7.06482 7.09811 Beta virt. eigenvalues -- 7.10614 7.12263 7.14379 7.20029 7.23195 Beta virt. eigenvalues -- 7.26378 7.27472 7.35717 7.38609 7.43878 Beta virt. eigenvalues -- 7.52883 7.56063 7.57744 7.62478 7.73756 Beta virt. eigenvalues -- 7.84844 7.90540 8.01082 8.10322 8.20701 Beta virt. eigenvalues -- 8.37990 8.45670 14.40588 15.07130 15.45534 Beta virt. eigenvalues -- 15.56057 17.26042 17.61842 18.42851 18.69311 Beta virt. eigenvalues -- 19.24286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.316721 0.345726 0.519805 0.337682 -0.436651 -0.159699 2 H 0.345726 0.368692 0.004976 -0.021686 0.009146 0.002369 3 H 0.519805 0.004976 0.406972 -0.026495 -0.094706 -0.032155 4 H 0.337682 -0.021686 -0.026495 0.413390 0.015013 0.003678 5 C -0.436651 0.009146 -0.094706 0.015013 6.179308 0.433396 6 H -0.159699 0.002369 -0.032155 0.003678 0.433396 0.570183 7 C 0.162439 0.016070 0.033860 -0.062284 -0.271694 -0.196164 8 H -0.000248 -0.001796 0.006809 -0.008165 0.027122 -0.021192 9 C -0.056533 0.002211 -0.010724 0.007430 0.049799 0.008160 10 H -0.001002 -0.000335 0.001099 -0.001564 -0.030314 -0.004245 11 H -0.018106 0.000724 -0.001222 -0.006151 0.015043 0.008205 12 C -0.015191 0.003051 0.001325 -0.015137 -0.043004 0.004458 13 H 0.001712 -0.001057 0.000189 0.004552 0.009524 0.004040 14 H -0.000034 -0.000154 0.000072 -0.002528 -0.003488 -0.000151 15 H 0.001448 0.000458 -0.000023 -0.001823 -0.007478 0.000007 16 O 0.110841 -0.006190 -0.004292 0.000935 -0.499925 -0.026528 17 O -0.016842 0.002679 0.000685 -0.002653 -0.019023 -0.002697 18 H -0.001762 -0.000673 0.000355 -0.000117 0.010601 0.011036 19 O 0.005293 0.001708 -0.003831 0.006446 0.104966 0.046914 20 O -0.012914 -0.001481 0.000227 -0.000189 0.012548 -0.014947 7 8 9 10 11 12 1 C 0.162439 -0.000248 -0.056533 -0.001002 -0.018106 -0.015191 2 H 0.016070 -0.001796 0.002211 -0.000335 0.000724 0.003051 3 H 0.033860 0.006809 -0.010724 0.001099 -0.001222 0.001325 4 H -0.062284 -0.008165 0.007430 -0.001564 -0.006151 -0.015137 5 C -0.271694 0.027122 0.049799 -0.030314 0.015043 -0.043004 6 H -0.196164 -0.021192 0.008160 -0.004245 0.008205 0.004458 7 C 6.484980 0.287120 -0.260530 -0.289384 0.021394 -0.011863 8 H 0.287120 0.474165 -0.061293 0.009999 -0.015268 0.006133 9 C -0.260530 -0.061293 6.372519 0.343105 0.189322 -0.123233 10 H -0.289384 0.009999 0.343105 0.908995 -0.124790 -0.091476 11 H 0.021394 -0.015268 0.189322 -0.124790 0.472423 0.008096 12 C -0.011863 0.006133 -0.123233 -0.091476 0.008096 5.972841 13 H -0.047487 -0.008016 0.008667 0.014386 -0.006876 0.279032 14 H 0.023306 0.000823 -0.025002 -0.036452 -0.000371 0.464487 15 H 0.010321 -0.010643 -0.001573 -0.028663 0.010180 0.431611 16 O 0.056795 0.008430 0.114661 0.028184 0.043832 0.002663 17 O 0.060210 -0.012265 -0.253072 -0.038864 0.012671 0.037524 18 H -0.009582 0.004259 -0.000565 -0.001271 -0.000069 0.001390 19 O -0.498647 -0.039068 0.075572 0.069165 -0.004209 0.011379 20 O -0.068267 -0.016182 -0.015097 -0.019943 0.006369 0.003678 13 14 15 16 17 18 1 C 0.001712 -0.000034 0.001448 0.110841 -0.016842 -0.001762 2 H -0.001057 -0.000154 0.000458 -0.006190 0.002679 -0.000673 3 H 0.000189 0.000072 -0.000023 -0.004292 0.000685 0.000355 4 H 0.004552 -0.002528 -0.001823 0.000935 -0.002653 -0.000117 5 C 0.009524 -0.003488 -0.007478 -0.499925 -0.019023 0.010601 6 H 0.004040 -0.000151 0.000007 -0.026528 -0.002697 0.011036 7 C -0.047487 0.023306 0.010321 0.056795 0.060210 -0.009582 8 H -0.008016 0.000823 -0.010643 0.008430 -0.012265 0.004259 9 C 0.008667 -0.025002 -0.001573 0.114661 -0.253072 -0.000565 10 H 0.014386 -0.036452 -0.028663 0.028184 -0.038864 -0.001271 11 H -0.006876 -0.000371 0.010180 0.043832 0.012671 -0.000069 12 C 0.279032 0.464487 0.431611 0.002663 0.037524 0.001390 13 H 0.421083 -0.031737 -0.028609 -0.001248 0.011745 0.000099 14 H -0.031737 0.394384 0.030517 -0.000096 -0.003484 0.000063 15 H -0.028609 0.030517 0.386482 0.000490 0.001292 0.000041 16 O -0.001248 -0.000096 0.000490 9.001761 -0.280750 -0.005142 17 O 0.011745 -0.003484 0.001292 -0.280750 9.012888 0.000284 18 H 0.000099 0.000063 0.000041 -0.005142 0.000284 0.611961 19 O 0.002468 -0.001031 -0.001555 -0.009953 0.010641 0.023087 20 O -0.000396 0.000237 0.000097 0.000225 0.000093 0.175518 19 20 1 C 0.005293 -0.012914 2 H 0.001708 -0.001481 3 H -0.003831 0.000227 4 H 0.006446 -0.000189 5 C 0.104966 0.012548 6 H 0.046914 -0.014947 7 C -0.498647 -0.068267 8 H -0.039068 -0.016182 9 C 0.075572 -0.015097 10 H 0.069165 -0.019943 11 H -0.004209 0.006369 12 C 0.011379 0.003678 13 H 0.002468 -0.000396 14 H -0.001031 0.000237 15 H -0.001555 0.000097 16 O -0.009953 0.000225 17 O 0.010641 0.000093 18 H 0.023087 0.175518 19 O 8.912811 -0.182353 20 O -0.182353 8.467720 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001250 -0.001436 0.002235 -0.005088 0.000923 0.000575 2 H -0.001436 0.002148 -0.002237 0.001510 0.000212 -0.000992 3 H 0.002235 -0.002237 0.004692 -0.001023 -0.004304 0.000897 4 H -0.005088 0.001510 -0.001023 0.002946 0.002124 -0.000533 5 C 0.000923 0.000212 -0.004304 0.002124 0.046577 -0.002946 6 H 0.000575 -0.000992 0.000897 -0.000533 -0.002946 -0.000797 7 C 0.010187 -0.002654 0.002165 -0.001982 -0.012556 0.011829 8 H 0.000698 0.000800 -0.000164 0.000869 -0.004156 -0.001595 9 C -0.017555 0.003532 -0.003391 0.009894 0.026248 -0.010123 10 H 0.000672 0.000225 -0.000124 0.000841 0.001265 -0.001028 11 H -0.000344 -0.000884 0.001132 -0.001833 -0.003649 0.000733 12 C 0.002692 -0.000453 0.000430 -0.000318 -0.003966 -0.000123 13 H 0.001160 -0.000081 0.000324 -0.001812 -0.001170 -0.000006 14 H 0.000210 -0.000031 0.000002 -0.000345 -0.000009 0.000058 15 H -0.000126 -0.000100 0.000010 -0.000005 0.000264 0.000080 16 O -0.004004 0.000303 0.000982 0.000905 -0.007273 -0.000074 17 O 0.006155 -0.000395 -0.000636 -0.004358 0.001826 0.003128 18 H -0.000095 -0.000018 0.000003 -0.000020 -0.000459 0.000299 19 O -0.000104 0.000236 -0.000057 -0.000004 -0.002131 -0.001514 20 O 0.000002 -0.000089 0.000043 -0.000045 0.000911 0.000814 7 8 9 10 11 12 1 C 0.010187 0.000698 -0.017555 0.000672 -0.000344 0.002692 2 H -0.002654 0.000800 0.003532 0.000225 -0.000884 -0.000453 3 H 0.002165 -0.000164 -0.003391 -0.000124 0.001132 0.000430 4 H -0.001982 0.000869 0.009894 0.000841 -0.001833 -0.000318 5 C -0.012556 -0.004156 0.026248 0.001265 -0.003649 -0.003966 6 H 0.011829 -0.001595 -0.010123 -0.001028 0.000733 -0.000123 7 C 0.015333 0.003403 -0.110247 -0.006678 0.010819 0.017987 8 H 0.003403 0.023823 -0.001691 0.001556 -0.001650 0.003119 9 C -0.110247 -0.001691 0.811663 0.064800 -0.020665 -0.023303 10 H -0.006678 0.001556 0.064800 -0.066534 0.018490 0.000885 11 H 0.010819 -0.001650 -0.020665 0.018490 -0.117732 0.002161 12 C 0.017987 0.003119 -0.023303 0.000885 0.002161 -0.006853 13 H 0.001349 -0.000844 -0.000518 -0.001974 0.003944 -0.000020 14 H 0.000813 -0.000128 -0.011737 -0.000288 0.001574 0.004881 15 H 0.002421 0.000242 -0.004785 0.003023 -0.002169 0.008529 16 O -0.022025 0.001425 0.043329 0.003663 -0.002892 -0.000456 17 O 0.038253 -0.001615 -0.150222 -0.011469 -0.014020 0.004623 18 H 0.000592 -0.000247 -0.000509 -0.000088 0.000116 0.000054 19 O 0.002617 0.000906 -0.000668 0.002475 -0.000992 -0.000933 20 O 0.000036 -0.000936 -0.000914 -0.000264 0.000275 0.000167 13 14 15 16 17 18 1 C 0.001160 0.000210 -0.000126 -0.004004 0.006155 -0.000095 2 H -0.000081 -0.000031 -0.000100 0.000303 -0.000395 -0.000018 3 H 0.000324 0.000002 0.000010 0.000982 -0.000636 0.000003 4 H -0.001812 -0.000345 -0.000005 0.000905 -0.004358 -0.000020 5 C -0.001170 -0.000009 0.000264 -0.007273 0.001826 -0.000459 6 H -0.000006 0.000058 0.000080 -0.000074 0.003128 0.000299 7 C 0.001349 0.000813 0.002421 -0.022025 0.038253 0.000592 8 H -0.000844 -0.000128 0.000242 0.001425 -0.001615 -0.000247 9 C -0.000518 -0.011737 -0.004785 0.043329 -0.150222 -0.000509 10 H -0.001974 -0.000288 0.003023 0.003663 -0.011469 -0.000088 11 H 0.003944 0.001574 -0.002169 -0.002892 -0.014020 0.000116 12 C -0.000020 0.004881 0.008529 -0.000456 0.004623 0.000054 13 H 0.000501 0.000006 0.002866 0.000047 0.000497 0.000006 14 H 0.000006 0.003470 0.000986 -0.000425 0.001666 -0.000003 15 H 0.002866 0.000986 0.005320 -0.000465 0.001505 0.000007 16 O 0.000047 -0.000425 -0.000465 0.101407 -0.045685 -0.000165 17 O 0.000497 0.001666 0.001505 -0.045685 0.558638 0.000157 18 H 0.000006 -0.000003 0.000007 -0.000165 0.000157 -0.000357 19 O -0.000007 -0.000011 0.000013 0.002012 -0.000135 -0.000203 20 O 0.000051 -0.000010 0.000001 -0.000742 0.000183 0.000939 19 20 1 C -0.000104 0.000002 2 H 0.000236 -0.000089 3 H -0.000057 0.000043 4 H -0.000004 -0.000045 5 C -0.002131 0.000911 6 H -0.001514 0.000814 7 C 0.002617 0.000036 8 H 0.000906 -0.000936 9 C -0.000668 -0.000914 10 H 0.002475 -0.000264 11 H -0.000992 0.000275 12 C -0.000933 0.000167 13 H -0.000007 0.000051 14 H -0.000011 -0.000010 15 H 0.000013 0.000001 16 O 0.002012 -0.000742 17 O -0.000135 0.000183 18 H -0.000203 0.000939 19 O 0.000652 -0.000054 20 O -0.000054 0.000646 Mulliken charges and spin densities: 1 2 1 C -1.082684 -0.001992 2 H 0.275561 -0.000402 3 H 0.197074 0.000979 4 H 0.359665 0.001724 5 C 0.539817 0.037730 6 H 0.365332 -0.001318 7 C 0.559406 -0.038336 8 H 0.369277 0.023815 9 C -0.363825 0.603137 10 H 0.293368 0.009446 11 H 0.388801 -0.127585 12 C -0.927765 0.009104 13 H 0.367929 0.004319 14 H 0.190639 0.000681 15 H 0.207420 0.017617 16 O -0.534694 0.069866 17 O -0.521062 0.388097 18 H 0.180487 0.000009 19 O -0.529803 0.002098 20 O -0.334944 0.001011 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.250384 0.000309 5 C 0.905149 0.036412 7 C 0.928683 -0.014521 9 C -0.070456 0.612583 12 C -0.161777 0.031721 16 O -0.534694 0.069866 17 O -0.132261 0.260512 19 O -0.529803 0.002098 20 O -0.154456 0.001020 Electronic spatial extent (au): = 1260.0533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1912 Y= 0.7641 Z= 2.0314 Tot= 2.1787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0145 YY= -53.5977 ZZ= -56.3685 XY= 7.9305 XZ= 4.1164 YZ= -3.0166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0209 YY= 1.3958 ZZ= -1.3749 XY= 7.9305 XZ= 4.1164 YZ= -3.0166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8299 YYY= -1.7849 ZZZ= -3.3332 XYY= -2.9222 XXY= -10.9892 XXZ= -9.4151 XZZ= -6.3619 YZZ= 2.6601 YYZ= 1.9093 XYZ= -5.7984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.9497 YYYY= -557.0150 ZZZZ= -301.6749 XXXY= 43.5639 XXXZ= 30.6345 YYYX= -2.7080 YYYZ= -1.5004 ZZZX= -2.1694 ZZZY= 1.2389 XXYY= -208.8344 XXZZ= -169.7788 YYZZ= -145.3892 XXYZ= 1.5876 YYXZ= -1.2712 ZZXY= 0.8420 N-N= 5.164395042325D+02 E-N=-2.199878197067D+03 KE= 4.949836946210D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00090 -1.01538 -0.36231 -0.33870 2 H(1) -0.00013 -0.58981 -0.21046 -0.19674 3 H(1) 0.00038 1.70557 0.60859 0.56892 4 H(1) -0.00007 -0.31873 -0.11373 -0.10632 5 C(13) 0.00152 1.70527 0.60848 0.56882 6 H(1) -0.00029 -1.31571 -0.46948 -0.43887 7 C(13) 0.00275 3.09312 1.10370 1.03176 8 H(1) 0.01242 55.50281 19.80478 18.51374 9 C(13) 0.08083 90.86773 32.42387 30.31021 10 H(1) -0.00331 -14.77383 -5.27167 -4.92802 11 H(1) -0.02406 -107.53991 -38.37291 -35.87145 12 C(13) -0.00756 -8.49767 -3.03218 -2.83452 13 H(1) 0.00345 15.44084 5.50968 5.15051 14 H(1) 0.00216 9.67311 3.45161 3.22660 15 H(1) 0.01636 73.14124 26.09861 24.39729 16 O(17) 0.02214 -13.42138 -4.78908 -4.47689 17 O(17) 0.03228 -19.56573 -6.98154 -6.52643 18 H(1) 0.00012 0.51867 0.18508 0.17301 19 O(17) 0.00493 -2.99005 -1.06693 -0.99737 20 O(17) 0.00222 -1.34825 -0.48109 -0.44973 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004245 -0.002409 0.006654 2 Atom -0.002660 -0.000987 0.003647 3 Atom -0.003120 0.000767 0.002353 4 Atom -0.004189 -0.002125 0.006315 5 Atom -0.023555 0.047095 -0.023539 6 Atom 0.003484 -0.000387 -0.003097 7 Atom 0.001988 0.003824 -0.005812 8 Atom -0.000350 -0.005597 0.005947 9 Atom -0.039446 0.201959 -0.162513 10 Atom -0.024677 -0.002573 0.027250 11 Atom -0.073540 0.153823 -0.080283 12 Atom -0.009581 0.009045 0.000536 13 Atom -0.000488 -0.005807 0.006295 14 Atom 0.004592 0.002456 -0.007048 15 Atom -0.002665 0.003128 -0.000463 16 Atom -0.201690 0.381158 -0.179468 17 Atom -0.599983 1.485890 -0.885907 18 Atom 0.003137 -0.001382 -0.001755 19 Atom 0.010660 -0.006097 -0.004562 20 Atom 0.009859 -0.004571 -0.005288 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001340 0.001828 -0.005129 2 Atom -0.000175 -0.000660 -0.002233 3 Atom -0.000195 0.000062 -0.003756 4 Atom -0.001932 0.003581 -0.003173 5 Atom -0.012327 -0.010461 0.011999 6 Atom 0.004667 -0.005290 -0.002065 7 Atom -0.012375 -0.017267 0.011543 8 Atom 0.000740 -0.006077 -0.000367 9 Atom -0.412548 -0.240235 0.319320 10 Atom -0.028253 0.012736 -0.020752 11 Atom -0.096745 -0.040860 0.092769 12 Atom 0.004149 0.005577 0.019231 13 Atom 0.000903 0.008693 0.002890 14 Atom 0.009086 0.001921 0.002248 15 Atom 0.000775 0.001561 0.007751 16 Atom -0.193660 0.019684 -0.088711 17 Atom -0.851791 -0.087408 0.261947 18 Atom 0.000889 -0.000113 0.000299 19 Atom 0.004461 0.007719 -0.005320 20 Atom 0.001807 -0.001391 0.001283 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.689 -0.246 -0.230 0.6545 0.7251 0.2140 1 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.7386 -0.5529 -0.3857 Bcc 0.0093 1.252 0.447 0.418 0.1614 -0.4105 0.8975 Baa -0.0029 -1.532 -0.547 -0.511 0.9212 0.3299 0.2063 2 H(1) Bbb -0.0017 -0.917 -0.327 -0.306 -0.3817 0.8691 0.3147 Bcc 0.0046 2.449 0.874 0.817 -0.0755 -0.3687 0.9265 Baa -0.0031 -1.674 -0.597 -0.558 0.9914 0.1131 0.0661 3 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 -0.1295 0.7684 0.6268 Bcc 0.0054 2.882 1.028 0.961 0.0201 -0.6300 0.7764 Baa -0.0056 -3.001 -1.071 -1.001 0.9218 0.3402 -0.1860 4 H(1) Bbb -0.0030 -1.604 -0.572 -0.535 -0.2466 0.8846 0.3958 Bcc 0.0086 4.605 1.643 1.536 0.2992 -0.3190 0.8993 Baa -0.0340 -4.564 -1.628 -1.522 0.7094 0.0036 0.7048 5 C(13) Bbb -0.0177 -2.369 -0.845 -0.790 -0.6805 -0.2567 0.6863 Bcc 0.0517 6.933 2.474 2.313 -0.1834 0.9665 0.1797 Baa -0.0061 -3.252 -1.160 -1.085 0.5258 -0.1256 0.8413 6 H(1) Bbb -0.0030 -1.625 -0.580 -0.542 -0.3442 0.8730 0.3455 Bcc 0.0091 4.876 1.740 1.627 0.7779 0.4712 -0.4158 Baa -0.0197 -2.646 -0.944 -0.883 0.5910 -0.0827 0.8024 7 C(13) Bbb -0.0080 -1.074 -0.383 -0.358 0.5064 0.8123 -0.2892 Bcc 0.0277 3.720 1.327 1.241 0.6279 -0.5773 -0.5220 Baa -0.0057 -3.065 -1.093 -1.022 -0.2377 0.9669 -0.0932 8 H(1) Bbb -0.0039 -2.098 -0.748 -0.700 0.8202 0.2512 0.5139 Bcc 0.0097 5.162 1.842 1.722 -0.5203 -0.0457 0.8527 Baa -0.3492 -46.853 -16.718 -15.629 0.7788 0.2495 0.5755 9 C(13) Bbb -0.3477 -46.664 -16.651 -15.565 -0.3123 -0.6414 0.7007 Bcc 0.6969 93.517 33.369 31.194 -0.5440 0.7255 0.4216 Baa -0.0440 -23.469 -8.374 -7.828 0.8214 0.5700 0.0192 10 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 -0.4538 0.6328 0.6274 Bcc 0.0469 25.010 8.924 8.342 0.3455 -0.5241 0.7784 Baa -0.1180 -62.985 -22.474 -21.009 0.6135 -0.0506 0.7881 11 H(1) Bbb -0.1051 -56.084 -20.012 -18.708 0.7159 0.4567 -0.5281 Bcc 0.2232 119.068 42.487 39.717 -0.3332 0.8882 0.3164 Baa -0.0155 -2.085 -0.744 -0.696 -0.3403 -0.5430 0.7677 12 C(13) Bbb -0.0102 -1.373 -0.490 -0.458 0.9215 -0.3552 0.1572 Bcc 0.0258 3.458 1.234 1.153 0.1873 0.7609 0.6213 Baa -0.0072 -3.854 -1.375 -1.285 0.5553 0.6651 -0.4993 13 H(1) Bbb -0.0055 -2.917 -1.041 -0.973 -0.6226 0.7305 0.2807 Bcc 0.0127 6.770 2.416 2.258 0.5514 0.1550 0.8197 Baa -0.0076 -4.032 -1.439 -1.345 0.0297 -0.2445 0.9692 14 H(1) Bbb -0.0055 -2.957 -1.055 -0.986 -0.6748 0.7104 0.1999 Bcc 0.0131 6.989 2.494 2.331 0.7374 0.6600 0.1439 Baa -0.0068 -3.608 -1.288 -1.204 -0.1844 -0.5972 0.7806 15 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 0.9743 -0.2154 0.0654 Bcc 0.0095 5.066 1.808 1.690 0.1291 0.7726 0.6216 Baa -0.2608 18.874 6.735 6.296 0.9491 0.2997 0.0972 16 O(17) Bbb -0.1918 13.878 4.952 4.629 -0.1347 0.1070 0.9851 Bcc 0.4526 -32.752 -11.687 -10.925 -0.2849 0.9480 -0.1419 Baa -0.9165 66.319 23.664 22.122 -0.3434 -0.2213 0.9128 17 O(17) Bbb -0.9012 65.210 23.269 21.752 0.8779 0.2698 0.3956 Bcc 1.8177 -131.529 -46.933 -43.873 -0.3338 0.9371 0.1016 Baa -0.0020 -1.059 -0.378 -0.353 0.1176 -0.5753 0.8094 18 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 -0.1440 0.7966 0.5871 Bcc 0.0033 1.764 0.629 0.588 0.9826 0.1856 -0.0109 Baa -0.0137 0.991 0.354 0.331 -0.3337 0.6642 0.6689 19 O(17) Bbb -0.0004 0.031 0.011 0.010 0.1585 0.7390 -0.6548 Bcc 0.0141 -1.022 -0.365 -0.341 0.9293 0.1124 0.3519 Baa -0.0066 0.475 0.169 0.158 0.1337 -0.6203 0.7729 20 O(17) Bbb -0.0036 0.262 0.093 0.087 -0.0391 0.7760 0.6295 Bcc 0.0102 -0.737 -0.263 -0.246 0.9902 0.1144 -0.0795 --------------------------------------------------------------------------------- 1\1\GINC-NODE222\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,0.7844253726,-1.3978047676,1.4548929163\H,0.3246363773,- 1.1394053838,2.4085569283\H,0.971861182,-2.4699836652,1.4403635747\H,1 .740952273,-0.8873538997,1.3751320036\C,-0.1488642457,-1.0283469777,0. 3169870374\H,-1.0853358071,-1.5758474581,0.4176275186\C,-0.4873182984, 0.4835553463,0.2645613936\H,-0.6778307959,0.8232030954,1.2895370163\C, 0.6086985755,1.2978799025,-0.3722783509\H,0.2531538044,1.8693095251,-1 .2260820628\H,1.2964059085,0.298433445,-0.9754752125\C,1.5620696248,2. 0283575608,0.529910471\H,1.9826031852,1.3731270911,1.2923052428\H,2.38 37591013,2.4625616439,-0.0371243197\H,1.0464221429,2.8438978371,1.0461 649669\O,0.3279493681,-1.4203735684,-0.9580988467\O,1.5648392331,-0.82 70134589,-1.1780504019\H,-3.0641523148,-0.465017178,-0.5653372155\O,-1 .6396135393,0.7397629589,-0.524895701\O,-2.7647501475,0.1443149513,0.1 166740415\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8176246\S2=0.758 23\S2-1=0.\S2A=0.750038\RMSD=4.468e-09\RMSF=8.079e-06\Dipole=-0.106028 4,0.28478,0.8015095\Quadrupole=-0.3608248,1.2444793,-0.8836544,5.89592 22,3.2192991,-1.9662444\PG=C01 [X(C5H11O4)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 4 days 22 hours 22 minutes 5.6 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 16:07:06 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-rs-avtz-16ooh-15-1ts28.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.7844253726,-1.3978047676,1.4548929163 H,0,0.3246363773,-1.1394053838,2.4085569283 H,0,0.971861182,-2.4699836652,1.4403635747 H,0,1.740952273,-0.8873538997,1.3751320036 C,0,-0.1488642457,-1.0283469777,0.3169870374 H,0,-1.0853358071,-1.5758474581,0.4176275186 C,0,-0.4873182984,0.4835553463,0.2645613936 H,0,-0.6778307959,0.8232030954,1.2895370163 C,0,0.6086985755,1.2978799025,-0.3722783509 H,0,0.2531538044,1.8693095251,-1.2260820628 H,0,1.2964059085,0.298433445,-0.9754752125 C,0,1.5620696248,2.0283575608,0.529910471 H,0,1.9826031852,1.3731270911,1.2923052428 H,0,2.3837591013,2.4625616439,-0.0371243197 H,0,1.0464221429,2.8438978371,1.0461649669 O,0,0.3279493681,-1.4203735684,-0.9580988467 O,0,1.5648392331,-0.8270134589,-1.1780504019 H,0,-3.0641523148,-0.465017178,-0.5653372155 O,0,-1.6396135393,0.7397629589,-0.524895701 O,0,-2.7647501475,0.1443149513,0.1166740415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5174 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0894 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5502 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4166 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0965 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5066 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4201 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5022 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1746 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) 1.0943 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3894 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9623 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4255 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5344 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9104 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8169 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0591 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.617 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.8288 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.6987 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.3984 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 113.615 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.7935 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 103.4972 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.2363 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9649 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.4952 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.8337 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.7385 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.8324 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.9385 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.2187 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.0775 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.0647 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.8842 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.1094 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.2847 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.237 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4519 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.7057 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.9019 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 100.2791 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.3537 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.0163 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.3164 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 60.2532 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -175.5997 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.8363 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 179.406 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -56.4469 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.6568 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -60.7735 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 63.3736 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -42.7359 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 79.7561 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -162.4371 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 78.9055 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -158.6025 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -40.7958 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -169.7588 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -47.2668 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 70.5399 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -58.3674 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -177.2666 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 68.5303 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 123.0059 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -99.5549 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -116.0793 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 21.3599 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) 1.1955 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 138.6347 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 65.355 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -53.835 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -172.4038 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 50.984 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 172.0872 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -68.5558 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -172.7447 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -51.6414 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 67.7155 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) -53.3941 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -120.4421 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 0.784425 -1.397805 1.454893 2 1 0 0.324636 -1.139405 2.408557 3 1 0 0.971861 -2.469984 1.440364 4 1 0 1.740952 -0.887354 1.375132 5 6 0 -0.148864 -1.028347 0.316987 6 1 0 -1.085336 -1.575847 0.417628 7 6 0 -0.487318 0.483555 0.264561 8 1 0 -0.677831 0.823203 1.289537 9 6 0 0.608699 1.297880 -0.372278 10 1 0 0.253154 1.869310 -1.226082 11 1 0 1.296406 0.298433 -0.975475 12 6 0 1.562070 2.028358 0.529910 13 1 0 1.982603 1.373127 1.292305 14 1 0 2.383759 2.462562 -0.037124 15 1 0 1.046422 2.843898 1.046165 16 8 0 0.327949 -1.420374 -0.958099 17 8 0 1.564839 -0.827013 -1.178050 18 1 0 -3.064152 -0.465017 -0.565337 19 8 0 -1.639614 0.739763 -0.524896 20 8 0 -2.764750 0.144315 0.116674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089794 0.000000 3 H 1.088536 1.768258 0.000000 4 H 1.087136 1.771284 1.760816 0.000000 5 C 1.517352 2.147371 2.143902 2.170474 0.000000 6 H 2.145606 2.478367 2.465264 3.062473 1.089433 7 C 2.563930 2.808912 3.497872 2.842173 1.550209 8 H 2.664284 2.471635 3.686368 2.963755 2.157289 9 C 3.261311 3.708651 4.196946 3.018392 2.541716 10 H 4.259567 4.718906 5.143534 4.071738 3.307430 11 H 3.007663 3.803076 3.688596 2.670031 2.349385 12 C 3.633031 3.885264 4.627347 3.041015 3.509426 13 H 3.023264 3.210559 3.976559 2.274869 3.355812 14 H 4.436937 4.816172 5.339141 3.691829 4.327357 15 H 4.269396 4.271275 5.329004 3.809571 4.117607 16 O 2.455893 3.378361 2.696095 2.779326 1.416644 17 O 2.804860 3.807814 3.147549 2.559960 2.283079 18 H 4.445557 4.558808 4.932761 5.199309 3.097538 19 O 3.790082 3.999337 4.580886 4.205454 2.461161 20 O 4.094583 4.055240 4.748576 4.790554 2.873695 6 7 8 9 10 6 H 0.000000 7 C 2.149929 0.000000 8 H 2.584904 1.096463 0.000000 9 C 3.428121 1.506633 2.154555 0.000000 10 H 4.045052 2.165787 2.879134 1.087164 0.000000 11 H 3.335620 2.180283 3.050127 1.354873 1.902322 12 C 4.473439 2.580080 2.654540 1.502151 2.195920 13 H 4.344394 2.819239 2.716677 2.159656 3.095071 14 H 5.343236 3.500081 3.717642 2.149337 2.510985 15 H 4.947080 2.921383 2.667487 2.143305 2.596575 16 O 1.978426 2.405100 3.331231 2.794800 3.301428 17 O 3.182824 2.830207 3.720453 2.465491 2.998830 18 H 2.473030 2.868553 3.285514 4.078592 4.109767 19 O 2.560786 1.420095 2.055275 2.321571 2.313030 20 O 2.422801 2.307304 2.488319 3.598603 3.726439 11 12 13 14 15 11 H 0.000000 12 C 2.308549 0.000000 13 H 2.601665 1.089689 0.000000 14 H 2.597362 1.088685 1.764986 0.000000 15 H 3.260201 1.094311 1.760735 1.762783 0.000000 16 O 1.972944 3.953602 3.950423 4.489068 4.766266 17 O 1.174616 3.327203 3.334337 3.576821 4.323364 18 H 4.445845 5.368279 5.683252 6.207211 5.517489 19 O 3.002999 3.608860 4.101685 4.403803 3.756382 20 O 4.208269 4.737272 5.042762 5.648457 4.762010 16 17 18 19 20 16 O 0.000000 17 O 1.389371 0.000000 18 H 3.545888 4.683377 0.000000 19 O 2.953838 3.626281 1.866130 0.000000 20 O 3.628798 4.622243 0.962324 1.425518 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 0.833462 -1.386781 1.462587 2 1 0 0.409679 -1.105774 2.426483 3 1 0 1.008927 -2.461082 1.461714 4 1 0 1.792007 -0.888646 1.340447 5 6 0 -0.134650 -1.027827 0.350710 6 1 0 -1.072823 -1.562844 0.493719 7 6 0 -0.458697 0.486561 0.281633 8 1 0 -0.610053 0.847085 1.306008 9 6 0 0.623203 1.276707 -0.407646 10 1 0 0.244418 1.836319 -1.259281 11 1 0 1.279030 0.258701 -1.015294 12 6 0 1.614872 2.012880 0.447397 13 1 0 2.054556 1.367079 1.207029 14 1 0 2.421014 2.427354 -0.155580 15 1 0 1.126040 2.843496 0.965700 16 8 0 0.293619 -1.448522 -0.932442 17 8 0 1.528375 -0.873217 -1.205855 18 1 0 -3.072576 -0.448112 -0.441289 19 8 0 -1.634822 0.741146 -0.472413 20 8 0 -2.743342 0.170240 0.218493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7928648 1.3685870 1.0742510 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 516.4520773743 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 = 516.4395042325 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts28.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 = 0.7582 S= 0.5041 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) = -497.817624562 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.81223247D+02 **** Warning!!: The largest beta MO coefficient is 0.81320739D+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= 8.13D+01 3.41D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D+01 3.51D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.25D-01 1.97D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-02 1.78D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-04 1.77D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-06 2.53D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.61D-08 1.84D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.49D-10 1.46D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.86D-12 1.76D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.69D-14 2.17D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 87.98 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 -- -19.32458 -19.32235 -19.32035 -19.30865 -10.35964 Alpha occ. eigenvalues -- -10.35416 -10.31945 -10.29698 -10.28699 -1.25309 Alpha occ. eigenvalues -- -1.24477 -1.03702 -0.99558 -0.91112 -0.85737 Alpha occ. eigenvalues -- -0.79446 -0.72447 -0.70355 -0.64241 -0.61910 Alpha occ. eigenvalues -- -0.59514 -0.58804 -0.56365 -0.53511 -0.52563 Alpha occ. eigenvalues -- -0.52002 -0.51094 -0.49003 -0.47784 -0.47378 Alpha occ. eigenvalues -- -0.46235 -0.43247 -0.42470 -0.41166 -0.36241 Alpha occ. eigenvalues -- -0.35298 -0.30490 Alpha virt. eigenvalues -- 0.02850 0.03247 0.03752 0.04181 0.05094 Alpha virt. eigenvalues -- 0.05478 0.05850 0.06318 0.07117 0.07906 Alpha virt. eigenvalues -- 0.08425 0.09419 0.09534 0.10430 0.11319 Alpha virt. eigenvalues -- 0.11642 0.11791 0.12121 0.12574 0.12648 Alpha virt. eigenvalues -- 0.13255 0.13827 0.14712 0.14729 0.15273 Alpha virt. eigenvalues -- 0.15457 0.15770 0.16399 0.16891 0.17180 Alpha virt. eigenvalues -- 0.18294 0.18887 0.19444 0.19730 0.20291 Alpha virt. eigenvalues -- 0.21041 0.21758 0.22075 0.22541 0.22828 Alpha virt. eigenvalues -- 0.23802 0.24104 0.24950 0.25348 0.25854 Alpha virt. eigenvalues -- 0.26623 0.26795 0.27536 0.27889 0.28540 Alpha virt. eigenvalues -- 0.28714 0.29025 0.29376 0.30616 0.30732 Alpha virt. eigenvalues -- 0.31358 0.31574 0.32269 0.32493 0.33584 Alpha virt. eigenvalues -- 0.33781 0.33964 0.34455 0.35203 0.35723 Alpha virt. eigenvalues -- 0.35785 0.36495 0.37059 0.37475 0.37904 Alpha virt. eigenvalues -- 0.38431 0.38554 0.39246 0.40156 0.40394 Alpha virt. eigenvalues -- 0.40953 0.41232 0.41932 0.42353 0.42795 Alpha virt. eigenvalues -- 0.43181 0.43842 0.44290 0.44608 0.44958 Alpha virt. eigenvalues -- 0.45495 0.46233 0.46840 0.47646 0.48164 Alpha virt. eigenvalues -- 0.48655 0.48814 0.49142 0.50630 0.51139 Alpha virt. eigenvalues -- 0.51205 0.51863 0.52428 0.52976 0.53623 Alpha virt. eigenvalues -- 0.54208 0.54295 0.54797 0.55692 0.55776 Alpha virt. eigenvalues -- 0.56147 0.57459 0.57798 0.58573 0.58712 Alpha virt. eigenvalues -- 0.59558 0.60137 0.60645 0.61824 0.62184 Alpha virt. eigenvalues -- 0.62450 0.63263 0.63789 0.65095 0.65289 Alpha virt. eigenvalues -- 0.65996 0.66845 0.67352 0.68755 0.69747 Alpha virt. eigenvalues -- 0.70619 0.71543 0.72129 0.72252 0.73660 Alpha virt. eigenvalues -- 0.74153 0.75787 0.76318 0.76477 0.77138 Alpha virt. eigenvalues -- 0.77599 0.78192 0.78986 0.79593 0.80344 Alpha virt. eigenvalues -- 0.81017 0.81285 0.82197 0.83100 0.83792 Alpha virt. eigenvalues -- 0.84419 0.84900 0.85582 0.86189 0.87468 Alpha virt. eigenvalues -- 0.88147 0.88915 0.89515 0.89604 0.90041 Alpha virt. eigenvalues -- 0.90694 0.91674 0.91967 0.92563 0.93262 Alpha virt. eigenvalues -- 0.93621 0.94090 0.95365 0.95524 0.96123 Alpha virt. eigenvalues -- 0.96520 0.97166 0.97671 0.98250 0.99323 Alpha virt. eigenvalues -- 0.99467 1.00712 1.01055 1.01828 1.02731 Alpha virt. eigenvalues -- 1.03776 1.04279 1.04883 1.05050 1.05422 Alpha virt. eigenvalues -- 1.07201 1.07469 1.08080 1.08316 1.09406 Alpha virt. eigenvalues -- 1.10327 1.10464 1.11447 1.12445 1.12679 Alpha virt. eigenvalues -- 1.12967 1.13547 1.14649 1.15166 1.15731 Alpha virt. eigenvalues -- 1.16440 1.17096 1.17352 1.18670 1.18767 Alpha virt. eigenvalues -- 1.19538 1.20680 1.21457 1.22908 1.23420 Alpha virt. eigenvalues -- 1.24394 1.24798 1.25184 1.26378 1.27252 Alpha virt. eigenvalues -- 1.27532 1.28727 1.29761 1.30512 1.32118 Alpha virt. eigenvalues -- 1.32440 1.33150 1.34290 1.34719 1.35639 Alpha virt. eigenvalues -- 1.36269 1.37555 1.37781 1.38523 1.39786 Alpha virt. eigenvalues -- 1.40555 1.41782 1.42451 1.42895 1.45129 Alpha virt. eigenvalues -- 1.45603 1.45820 1.47231 1.47652 1.47968 Alpha virt. eigenvalues -- 1.48284 1.48521 1.49996 1.51526 1.51813 Alpha virt. eigenvalues -- 1.52856 1.54097 1.54897 1.55238 1.55904 Alpha virt. eigenvalues -- 1.56283 1.56983 1.57090 1.58457 1.58682 Alpha virt. eigenvalues -- 1.59381 1.59975 1.60796 1.61984 1.62937 Alpha virt. eigenvalues -- 1.63166 1.63765 1.63989 1.65537 1.66134 Alpha virt. eigenvalues -- 1.66622 1.68075 1.68998 1.69167 1.70022 Alpha virt. eigenvalues -- 1.70477 1.71522 1.72299 1.72794 1.73140 Alpha virt. eigenvalues -- 1.74148 1.75546 1.75999 1.76811 1.77483 Alpha virt. eigenvalues -- 1.78011 1.79409 1.79977 1.80720 1.81693 Alpha virt. eigenvalues -- 1.82104 1.83080 1.83374 1.85907 1.87293 Alpha virt. eigenvalues -- 1.87710 1.88276 1.89137 1.90603 1.91744 Alpha virt. eigenvalues -- 1.91978 1.92800 1.93780 1.94436 1.95523 Alpha virt. eigenvalues -- 1.97510 1.97808 1.98046 1.99865 2.01118 Alpha virt. eigenvalues -- 2.03247 2.03918 2.04609 2.06430 2.07282 Alpha virt. eigenvalues -- 2.08938 2.10079 2.11100 2.12027 2.12826 Alpha virt. eigenvalues -- 2.15075 2.15307 2.16272 2.17311 2.17594 Alpha virt. eigenvalues -- 2.19438 2.20017 2.20629 2.21636 2.22691 Alpha virt. eigenvalues -- 2.24416 2.25486 2.26724 2.27607 2.28549 Alpha virt. eigenvalues -- 2.29070 2.30486 2.31040 2.32030 2.33472 Alpha virt. eigenvalues -- 2.35324 2.36357 2.36927 2.38864 2.39585 Alpha virt. eigenvalues -- 2.40836 2.42431 2.44255 2.45007 2.45943 Alpha virt. eigenvalues -- 2.47825 2.48785 2.49050 2.53077 2.55370 Alpha virt. eigenvalues -- 2.57390 2.58640 2.59392 2.60390 2.62268 Alpha virt. eigenvalues -- 2.64344 2.65098 2.66144 2.67711 2.70355 Alpha virt. eigenvalues -- 2.72064 2.73020 2.73911 2.75153 2.79426 Alpha virt. eigenvalues -- 2.81141 2.81536 2.83126 2.83692 2.87616 Alpha virt. eigenvalues -- 2.88650 2.90449 2.91616 2.92508 2.94421 Alpha virt. eigenvalues -- 2.96544 2.97000 2.98349 3.00223 3.02984 Alpha virt. eigenvalues -- 3.04349 3.06914 3.09991 3.10345 3.13105 Alpha virt. eigenvalues -- 3.15138 3.16576 3.18275 3.20848 3.21374 Alpha virt. eigenvalues -- 3.23402 3.24878 3.27825 3.28292 3.29144 Alpha virt. eigenvalues -- 3.29916 3.31306 3.35644 3.37002 3.37104 Alpha virt. eigenvalues -- 3.39852 3.42397 3.43821 3.44542 3.44683 Alpha virt. eigenvalues -- 3.46010 3.47509 3.48610 3.50341 3.50954 Alpha virt. eigenvalues -- 3.52184 3.53248 3.54013 3.54390 3.55150 Alpha virt. eigenvalues -- 3.57105 3.58223 3.58798 3.59794 3.61564 Alpha virt. eigenvalues -- 3.64251 3.65682 3.66317 3.67789 3.69747 Alpha virt. eigenvalues -- 3.70621 3.72784 3.73436 3.73998 3.74365 Alpha virt. eigenvalues -- 3.75252 3.76709 3.78445 3.79667 3.80728 Alpha virt. eigenvalues -- 3.82599 3.84123 3.85046 3.85740 3.86106 Alpha virt. eigenvalues -- 3.90117 3.91023 3.92773 3.94162 3.95219 Alpha virt. eigenvalues -- 3.96032 3.97462 3.98833 4.00400 4.01339 Alpha virt. eigenvalues -- 4.01916 4.02765 4.05046 4.05465 4.06663 Alpha virt. eigenvalues -- 4.08077 4.09477 4.11292 4.13561 4.13796 Alpha virt. eigenvalues -- 4.16110 4.16486 4.16812 4.18820 4.19089 Alpha virt. eigenvalues -- 4.21614 4.22981 4.24047 4.25855 4.26369 Alpha virt. eigenvalues -- 4.28596 4.30196 4.31787 4.32866 4.34327 Alpha virt. eigenvalues -- 4.36437 4.38525 4.41124 4.42046 4.42968 Alpha virt. eigenvalues -- 4.44353 4.45026 4.48990 4.49926 4.51064 Alpha virt. eigenvalues -- 4.52368 4.53734 4.54322 4.56702 4.57600 Alpha virt. eigenvalues -- 4.58979 4.59881 4.60899 4.63800 4.64069 Alpha virt. eigenvalues -- 4.65390 4.66306 4.67143 4.72032 4.72447 Alpha virt. eigenvalues -- 4.73588 4.73929 4.76740 4.78514 4.80915 Alpha virt. eigenvalues -- 4.83867 4.84315 4.85985 4.88457 4.90738 Alpha virt. eigenvalues -- 4.92785 4.95468 4.97537 4.99083 4.99473 Alpha virt. eigenvalues -- 5.00418 5.01125 5.02090 5.04127 5.05316 Alpha virt. eigenvalues -- 5.06452 5.07680 5.08148 5.10442 5.12439 Alpha virt. eigenvalues -- 5.14649 5.15028 5.16944 5.18646 5.19336 Alpha virt. eigenvalues -- 5.20750 5.22910 5.24005 5.25621 5.27012 Alpha virt. eigenvalues -- 5.27956 5.29765 5.31773 5.34041 5.36789 Alpha virt. eigenvalues -- 5.39175 5.39849 5.42145 5.44505 5.48455 Alpha virt. eigenvalues -- 5.51727 5.52628 5.53370 5.55238 5.58437 Alpha virt. eigenvalues -- 5.59718 5.64613 5.65414 5.66075 5.71964 Alpha virt. eigenvalues -- 5.73095 5.77795 5.81026 5.81832 5.88077 Alpha virt. eigenvalues -- 5.91014 5.92109 5.94443 5.97044 6.00475 Alpha virt. eigenvalues -- 6.02124 6.04956 6.08985 6.11354 6.19025 Alpha virt. eigenvalues -- 6.22447 6.26835 6.29598 6.32194 6.35725 Alpha virt. eigenvalues -- 6.41447 6.43259 6.46640 6.47447 6.50006 Alpha virt. eigenvalues -- 6.53613 6.55586 6.56382 6.58199 6.61369 Alpha virt. eigenvalues -- 6.63385 6.64823 6.66670 6.70016 6.72737 Alpha virt. eigenvalues -- 6.73660 6.77189 6.80651 6.85027 6.88800 Alpha virt. eigenvalues -- 6.89660 6.92623 6.94391 6.97886 7.00201 Alpha virt. eigenvalues -- 7.04422 7.05105 7.05790 7.09083 7.09932 Alpha virt. eigenvalues -- 7.11215 7.13706 7.19205 7.22890 7.24518 Alpha virt. eigenvalues -- 7.26898 7.35068 7.37960 7.42827 7.52403 Alpha virt. eigenvalues -- 7.54675 7.57559 7.60858 7.73665 7.83659 Alpha virt. eigenvalues -- 7.90430 7.98988 8.08609 8.20651 8.37954 Alpha virt. eigenvalues -- 8.45139 14.39268 15.07069 15.45318 15.55968 Alpha virt. eigenvalues -- 17.25654 17.61755 18.42723 18.68760 19.24215 Beta occ. eigenvalues -- -19.32455 -19.32032 -19.32030 -19.29810 -10.35976 Beta occ. eigenvalues -- -10.35370 -10.31192 -10.29718 -10.28697 -1.24943 Beta occ. eigenvalues -- -1.23533 -1.03539 -0.97792 -0.90045 -0.85191 Beta occ. eigenvalues -- -0.79202 -0.71607 -0.69042 -0.64033 -0.61052 Beta occ. eigenvalues -- -0.58803 -0.58020 -0.55866 -0.53015 -0.51696 Beta occ. eigenvalues -- -0.51291 -0.49797 -0.48462 -0.46964 -0.46828 Beta occ. eigenvalues -- -0.45586 -0.42719 -0.41447 -0.39926 -0.35845 Beta occ. eigenvalues -- -0.33525 Beta virt. eigenvalues -- -0.04462 0.02966 0.03331 0.03798 0.04389 Beta virt. eigenvalues -- 0.05167 0.05580 0.05932 0.06507 0.07160 Beta virt. eigenvalues -- 0.07998 0.08545 0.09525 0.09600 0.10498 Beta virt. eigenvalues -- 0.11398 0.11720 0.11923 0.12252 0.12686 Beta virt. eigenvalues -- 0.12746 0.13486 0.14007 0.14817 0.14860 Beta virt. eigenvalues -- 0.15344 0.15540 0.16036 0.16523 0.17007 Beta virt. eigenvalues -- 0.17264 0.18443 0.18956 0.19580 0.19822 Beta virt. eigenvalues -- 0.20490 0.21207 0.21832 0.22277 0.22683 Beta virt. eigenvalues -- 0.23022 0.24044 0.24351 0.25042 0.25525 Beta virt. eigenvalues -- 0.26008 0.26800 0.26914 0.27712 0.28071 Beta virt. eigenvalues -- 0.28711 0.28942 0.29126 0.29452 0.30695 Beta virt. eigenvalues -- 0.30934 0.31486 0.31735 0.32322 0.32587 Beta virt. eigenvalues -- 0.33779 0.33959 0.34134 0.34545 0.35284 Beta virt. eigenvalues -- 0.35814 0.35973 0.36617 0.37161 0.37617 Beta virt. eigenvalues -- 0.38030 0.38607 0.38676 0.39361 0.40483 Beta virt. eigenvalues -- 0.40624 0.41269 0.41512 0.42087 0.42505 Beta virt. eigenvalues -- 0.42969 0.43499 0.44055 0.44428 0.44834 Beta virt. eigenvalues -- 0.45040 0.45541 0.46281 0.46997 0.47786 Beta virt. eigenvalues -- 0.48212 0.48761 0.48879 0.49266 0.50696 Beta virt. eigenvalues -- 0.51196 0.51634 0.52124 0.52628 0.53053 Beta virt. eigenvalues -- 0.53691 0.54321 0.54392 0.54887 0.55763 Beta virt. eigenvalues -- 0.56091 0.56258 0.57617 0.58054 0.58717 Beta virt. eigenvalues -- 0.58898 0.59591 0.60232 0.60876 0.61924 Beta virt. eigenvalues -- 0.62264 0.62657 0.63304 0.63852 0.65170 Beta virt. eigenvalues -- 0.65480 0.66108 0.66948 0.67536 0.68887 Beta virt. eigenvalues -- 0.69819 0.70675 0.71639 0.72209 0.72388 Beta virt. eigenvalues -- 0.73751 0.74353 0.75836 0.76475 0.76554 Beta virt. eigenvalues -- 0.77195 0.77663 0.78297 0.79055 0.79686 Beta virt. eigenvalues -- 0.80464 0.81111 0.81377 0.82316 0.83186 Beta virt. eigenvalues -- 0.83940 0.84497 0.84973 0.85678 0.86247 Beta virt. eigenvalues -- 0.87554 0.88275 0.89071 0.89596 0.89705 Beta virt. eigenvalues -- 0.90125 0.90755 0.91805 0.92087 0.92674 Beta virt. eigenvalues -- 0.93313 0.93712 0.94167 0.95510 0.95623 Beta virt. eigenvalues -- 0.96316 0.96583 0.97304 0.97790 0.98351 Beta virt. eigenvalues -- 0.99369 0.99580 1.00808 1.01259 1.01908 Beta virt. eigenvalues -- 1.02849 1.03931 1.04349 1.04998 1.05123 Beta virt. eigenvalues -- 1.05671 1.07286 1.07619 1.08180 1.08387 Beta virt. eigenvalues -- 1.09480 1.10465 1.10522 1.11502 1.12548 Beta virt. eigenvalues -- 1.12748 1.13006 1.13631 1.14722 1.15286 Beta virt. eigenvalues -- 1.15861 1.16477 1.17137 1.17423 1.18750 Beta virt. eigenvalues -- 1.18888 1.19674 1.20731 1.21486 1.22954 Beta virt. eigenvalues -- 1.23491 1.24465 1.24869 1.25226 1.26460 Beta virt. eigenvalues -- 1.27341 1.27597 1.28837 1.29889 1.30602 Beta virt. eigenvalues -- 1.32187 1.32495 1.33227 1.34320 1.34808 Beta virt. eigenvalues -- 1.35696 1.36341 1.37679 1.37850 1.38601 Beta virt. eigenvalues -- 1.39832 1.40629 1.41855 1.42566 1.42964 Beta virt. eigenvalues -- 1.45177 1.45714 1.45942 1.47289 1.47742 Beta virt. eigenvalues -- 1.48117 1.48405 1.48801 1.50167 1.51598 Beta virt. eigenvalues -- 1.51911 1.52918 1.54213 1.55056 1.55333 Beta virt. eigenvalues -- 1.56019 1.56375 1.57066 1.57260 1.58510 Beta virt. eigenvalues -- 1.58769 1.59734 1.60146 1.60887 1.62151 Beta virt. eigenvalues -- 1.63104 1.63287 1.63875 1.64186 1.65684 Beta virt. eigenvalues -- 1.66191 1.66919 1.68200 1.69187 1.69279 Beta virt. eigenvalues -- 1.70139 1.70586 1.71710 1.72469 1.72940 Beta virt. eigenvalues -- 1.73283 1.74252 1.75761 1.76176 1.76937 Beta virt. eigenvalues -- 1.77684 1.78121 1.79509 1.80240 1.80832 Beta virt. eigenvalues -- 1.81840 1.82215 1.83208 1.83685 1.86130 Beta virt. eigenvalues -- 1.87485 1.87885 1.88411 1.89417 1.90745 Beta virt. eigenvalues -- 1.91912 1.92144 1.92912 1.93970 1.94555 Beta virt. eigenvalues -- 1.95660 1.97611 1.97957 1.98110 2.00001 Beta virt. eigenvalues -- 2.01439 2.03348 2.04225 2.04814 2.06585 Beta virt. eigenvalues -- 2.07466 2.09064 2.10345 2.11394 2.12203 Beta virt. eigenvalues -- 2.12935 2.15184 2.15397 2.16424 2.17656 Beta virt. eigenvalues -- 2.17928 2.19702 2.20225 2.20747 2.21860 Beta virt. eigenvalues -- 2.22828 2.24744 2.25718 2.26929 2.27897 Beta virt. eigenvalues -- 2.28751 2.29295 2.30674 2.31291 2.32418 Beta virt. eigenvalues -- 2.33665 2.35505 2.36694 2.37133 2.39136 Beta virt. eigenvalues -- 2.39897 2.41126 2.42642 2.44404 2.45182 Beta virt. eigenvalues -- 2.46232 2.47983 2.48925 2.49213 2.53276 Beta virt. eigenvalues -- 2.55708 2.57844 2.59112 2.59542 2.60654 Beta virt. eigenvalues -- 2.62480 2.64507 2.65414 2.66339 2.67926 Beta virt. eigenvalues -- 2.70551 2.72323 2.73194 2.74041 2.75390 Beta virt. eigenvalues -- 2.79580 2.81396 2.81690 2.83303 2.83901 Beta virt. eigenvalues -- 2.87993 2.88953 2.90703 2.91913 2.92734 Beta virt. eigenvalues -- 2.94881 2.96890 2.97362 2.98738 3.00609 Beta virt. eigenvalues -- 3.03472 3.04604 3.07132 3.10164 3.10586 Beta virt. eigenvalues -- 3.13391 3.15354 3.16892 3.18416 3.21003 Beta virt. eigenvalues -- 3.21731 3.23733 3.25241 3.28079 3.28573 Beta virt. eigenvalues -- 3.29524 3.30153 3.31493 3.35725 3.37265 Beta virt. eigenvalues -- 3.37557 3.40191 3.42660 3.44067 3.44754 Beta virt. eigenvalues -- 3.44971 3.46153 3.48004 3.48773 3.50529 Beta virt. eigenvalues -- 3.51301 3.52577 3.53488 3.54248 3.54911 Beta virt. eigenvalues -- 3.55368 3.57418 3.58740 3.59078 3.60106 Beta virt. eigenvalues -- 3.61926 3.64498 3.65816 3.66579 3.68122 Beta virt. eigenvalues -- 3.70044 3.71155 3.73103 3.73706 3.74096 Beta virt. eigenvalues -- 3.74587 3.75525 3.76990 3.79103 3.80042 Beta virt. eigenvalues -- 3.80844 3.82972 3.84308 3.85569 3.85944 Beta virt. eigenvalues -- 3.86831 3.90321 3.91294 3.93061 3.94366 Beta virt. eigenvalues -- 3.95613 3.96581 3.97667 3.99033 4.00674 Beta virt. eigenvalues -- 4.01559 4.02120 4.02940 4.05305 4.06172 Beta virt. eigenvalues -- 4.07124 4.08337 4.09836 4.11473 4.13814 Beta virt. eigenvalues -- 4.13959 4.16397 4.16642 4.17184 4.19078 Beta virt. eigenvalues -- 4.19327 4.21926 4.23284 4.24320 4.26103 Beta virt. eigenvalues -- 4.26587 4.28945 4.30535 4.32212 4.33189 Beta virt. eigenvalues -- 4.34821 4.36822 4.38718 4.41465 4.42397 Beta virt. eigenvalues -- 4.43130 4.44625 4.45272 4.49180 4.50110 Beta virt. eigenvalues -- 4.51267 4.52625 4.53895 4.54517 4.56870 Beta virt. eigenvalues -- 4.57848 4.59267 4.60035 4.61179 4.64049 Beta virt. eigenvalues -- 4.64325 4.65619 4.66673 4.67391 4.72327 Beta virt. eigenvalues -- 4.72851 4.73905 4.74279 4.76858 4.78687 Beta virt. eigenvalues -- 4.81130 4.84103 4.84425 4.86248 4.88568 Beta virt. eigenvalues -- 4.91009 4.92876 4.95767 4.97981 4.99316 Beta virt. eigenvalues -- 4.99984 5.00662 5.01257 5.02303 5.04253 Beta virt. eigenvalues -- 5.05528 5.06665 5.08044 5.08302 5.10690 Beta virt. eigenvalues -- 5.12600 5.14964 5.15267 5.17292 5.18915 Beta virt. eigenvalues -- 5.19427 5.20958 5.23189 5.24242 5.25830 Beta virt. eigenvalues -- 5.27281 5.28322 5.30057 5.32057 5.34208 Beta virt. eigenvalues -- 5.36960 5.39249 5.40134 5.42489 5.44752 Beta virt. eigenvalues -- 5.48830 5.52080 5.52724 5.53626 5.55680 Beta virt. eigenvalues -- 5.58828 5.59965 5.64953 5.65683 5.66471 Beta virt. eigenvalues -- 5.72106 5.73416 5.78441 5.81520 5.82740 Beta virt. eigenvalues -- 5.88445 5.91339 5.92196 5.94592 5.97365 Beta virt. eigenvalues -- 6.00673 6.02406 6.05087 6.09113 6.11670 Beta virt. eigenvalues -- 6.19155 6.22946 6.27036 6.30011 6.32606 Beta virt. eigenvalues -- 6.36495 6.41687 6.43827 6.46963 6.48142 Beta virt. eigenvalues -- 6.50062 6.54067 6.55730 6.56596 6.58599 Beta virt. eigenvalues -- 6.61530 6.63532 6.65625 6.67225 6.70337 Beta virt. eigenvalues -- 6.73823 6.74043 6.77692 6.81253 6.85061 Beta virt. eigenvalues -- 6.88913 6.90106 6.93066 6.95530 6.98054 Beta virt. eigenvalues -- 7.00380 7.05200 7.05961 7.06482 7.09811 Beta virt. eigenvalues -- 7.10614 7.12263 7.14379 7.20029 7.23195 Beta virt. eigenvalues -- 7.26378 7.27472 7.35717 7.38609 7.43878 Beta virt. eigenvalues -- 7.52883 7.56063 7.57744 7.62478 7.73756 Beta virt. eigenvalues -- 7.84844 7.90540 8.01082 8.10322 8.20701 Beta virt. eigenvalues -- 8.37991 8.45670 14.40588 15.07130 15.45534 Beta virt. eigenvalues -- 15.56057 17.26042 17.61842 18.42851 18.69311 Beta virt. eigenvalues -- 19.24286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.316722 0.345726 0.519805 0.337682 -0.436651 -0.159699 2 H 0.345726 0.368692 0.004976 -0.021686 0.009146 0.002369 3 H 0.519805 0.004976 0.406972 -0.026495 -0.094706 -0.032155 4 H 0.337682 -0.021686 -0.026495 0.413390 0.015013 0.003678 5 C -0.436651 0.009146 -0.094706 0.015013 6.179308 0.433396 6 H -0.159699 0.002369 -0.032155 0.003678 0.433396 0.570183 7 C 0.162439 0.016070 0.033860 -0.062284 -0.271694 -0.196164 8 H -0.000248 -0.001796 0.006809 -0.008165 0.027122 -0.021192 9 C -0.056533 0.002211 -0.010724 0.007430 0.049798 0.008160 10 H -0.001002 -0.000335 0.001099 -0.001564 -0.030314 -0.004245 11 H -0.018106 0.000724 -0.001222 -0.006151 0.015043 0.008205 12 C -0.015191 0.003051 0.001325 -0.015137 -0.043004 0.004458 13 H 0.001712 -0.001057 0.000189 0.004552 0.009524 0.004040 14 H -0.000034 -0.000154 0.000072 -0.002528 -0.003488 -0.000151 15 H 0.001448 0.000458 -0.000023 -0.001823 -0.007478 0.000007 16 O 0.110841 -0.006190 -0.004292 0.000935 -0.499925 -0.026528 17 O -0.016842 0.002679 0.000685 -0.002653 -0.019023 -0.002697 18 H -0.001762 -0.000673 0.000355 -0.000117 0.010601 0.011036 19 O 0.005293 0.001708 -0.003831 0.006446 0.104966 0.046914 20 O -0.012914 -0.001481 0.000227 -0.000189 0.012548 -0.014947 7 8 9 10 11 12 1 C 0.162439 -0.000248 -0.056533 -0.001002 -0.018106 -0.015191 2 H 0.016070 -0.001796 0.002211 -0.000335 0.000724 0.003051 3 H 0.033860 0.006809 -0.010724 0.001099 -0.001222 0.001325 4 H -0.062284 -0.008165 0.007430 -0.001564 -0.006151 -0.015137 5 C -0.271694 0.027122 0.049798 -0.030314 0.015043 -0.043004 6 H -0.196164 -0.021192 0.008160 -0.004245 0.008205 0.004458 7 C 6.484980 0.287120 -0.260530 -0.289384 0.021394 -0.011863 8 H 0.287120 0.474165 -0.061293 0.009999 -0.015268 0.006133 9 C -0.260530 -0.061293 6.372519 0.343105 0.189322 -0.123233 10 H -0.289384 0.009999 0.343105 0.908995 -0.124790 -0.091476 11 H 0.021394 -0.015268 0.189322 -0.124790 0.472423 0.008096 12 C -0.011863 0.006133 -0.123233 -0.091476 0.008096 5.972841 13 H -0.047487 -0.008016 0.008667 0.014386 -0.006876 0.279032 14 H 0.023306 0.000823 -0.025002 -0.036452 -0.000371 0.464487 15 H 0.010321 -0.010643 -0.001573 -0.028663 0.010180 0.431611 16 O 0.056795 0.008430 0.114661 0.028184 0.043832 0.002663 17 O 0.060210 -0.012265 -0.253072 -0.038864 0.012671 0.037524 18 H -0.009582 0.004259 -0.000565 -0.001271 -0.000069 0.001390 19 O -0.498647 -0.039068 0.075572 0.069165 -0.004209 0.011379 20 O -0.068267 -0.016182 -0.015097 -0.019943 0.006369 0.003678 13 14 15 16 17 18 1 C 0.001712 -0.000034 0.001448 0.110841 -0.016842 -0.001762 2 H -0.001057 -0.000154 0.000458 -0.006190 0.002679 -0.000673 3 H 0.000189 0.000072 -0.000023 -0.004292 0.000685 0.000355 4 H 0.004552 -0.002528 -0.001823 0.000935 -0.002653 -0.000117 5 C 0.009524 -0.003488 -0.007478 -0.499925 -0.019023 0.010601 6 H 0.004040 -0.000151 0.000007 -0.026528 -0.002697 0.011036 7 C -0.047487 0.023306 0.010321 0.056795 0.060210 -0.009582 8 H -0.008016 0.000823 -0.010643 0.008430 -0.012265 0.004259 9 C 0.008667 -0.025002 -0.001573 0.114661 -0.253072 -0.000565 10 H 0.014386 -0.036452 -0.028663 0.028184 -0.038864 -0.001271 11 H -0.006876 -0.000371 0.010180 0.043832 0.012671 -0.000069 12 C 0.279032 0.464487 0.431611 0.002663 0.037524 0.001390 13 H 0.421083 -0.031737 -0.028609 -0.001248 0.011745 0.000099 14 H -0.031737 0.394384 0.030517 -0.000096 -0.003484 0.000063 15 H -0.028609 0.030517 0.386482 0.000490 0.001292 0.000041 16 O -0.001248 -0.000096 0.000490 9.001761 -0.280750 -0.005142 17 O 0.011745 -0.003484 0.001292 -0.280750 9.012888 0.000284 18 H 0.000099 0.000063 0.000041 -0.005142 0.000284 0.611962 19 O 0.002468 -0.001031 -0.001555 -0.009953 0.010641 0.023087 20 O -0.000396 0.000237 0.000097 0.000225 0.000093 0.175518 19 20 1 C 0.005293 -0.012914 2 H 0.001708 -0.001481 3 H -0.003831 0.000227 4 H 0.006446 -0.000189 5 C 0.104966 0.012548 6 H 0.046914 -0.014947 7 C -0.498647 -0.068267 8 H -0.039068 -0.016182 9 C 0.075572 -0.015097 10 H 0.069165 -0.019943 11 H -0.004209 0.006369 12 C 0.011379 0.003678 13 H 0.002468 -0.000396 14 H -0.001031 0.000237 15 H -0.001555 0.000097 16 O -0.009953 0.000225 17 O 0.010641 0.000093 18 H 0.023087 0.175518 19 O 8.912811 -0.182353 20 O -0.182353 8.467720 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001250 -0.001436 0.002235 -0.005088 0.000923 0.000575 2 H -0.001436 0.002148 -0.002237 0.001510 0.000212 -0.000992 3 H 0.002235 -0.002237 0.004692 -0.001023 -0.004304 0.000897 4 H -0.005088 0.001510 -0.001023 0.002946 0.002124 -0.000533 5 C 0.000923 0.000212 -0.004304 0.002124 0.046577 -0.002946 6 H 0.000575 -0.000992 0.000897 -0.000533 -0.002946 -0.000797 7 C 0.010187 -0.002654 0.002165 -0.001982 -0.012556 0.011829 8 H 0.000698 0.000800 -0.000164 0.000869 -0.004156 -0.001595 9 C -0.017555 0.003532 -0.003391 0.009894 0.026248 -0.010123 10 H 0.000672 0.000225 -0.000124 0.000841 0.001265 -0.001028 11 H -0.000344 -0.000884 0.001132 -0.001833 -0.003649 0.000733 12 C 0.002692 -0.000453 0.000430 -0.000318 -0.003966 -0.000123 13 H 0.001160 -0.000081 0.000324 -0.001812 -0.001170 -0.000006 14 H 0.000210 -0.000031 0.000002 -0.000345 -0.000009 0.000058 15 H -0.000126 -0.000100 0.000010 -0.000005 0.000264 0.000080 16 O -0.004004 0.000303 0.000982 0.000905 -0.007273 -0.000074 17 O 0.006155 -0.000395 -0.000636 -0.004358 0.001826 0.003128 18 H -0.000095 -0.000018 0.000003 -0.000020 -0.000459 0.000299 19 O -0.000104 0.000236 -0.000057 -0.000004 -0.002131 -0.001514 20 O 0.000002 -0.000089 0.000043 -0.000045 0.000911 0.000814 7 8 9 10 11 12 1 C 0.010187 0.000698 -0.017555 0.000672 -0.000344 0.002692 2 H -0.002654 0.000800 0.003532 0.000225 -0.000884 -0.000453 3 H 0.002165 -0.000164 -0.003391 -0.000124 0.001132 0.000430 4 H -0.001982 0.000869 0.009894 0.000841 -0.001833 -0.000318 5 C -0.012556 -0.004156 0.026248 0.001265 -0.003649 -0.003966 6 H 0.011829 -0.001595 -0.010123 -0.001028 0.000733 -0.000123 7 C 0.015333 0.003403 -0.110247 -0.006678 0.010819 0.017987 8 H 0.003403 0.023823 -0.001691 0.001556 -0.001650 0.003119 9 C -0.110247 -0.001691 0.811664 0.064800 -0.020665 -0.023303 10 H -0.006678 0.001556 0.064800 -0.066534 0.018490 0.000885 11 H 0.010819 -0.001650 -0.020665 0.018490 -0.117732 0.002161 12 C 0.017987 0.003119 -0.023303 0.000885 0.002161 -0.006853 13 H 0.001349 -0.000844 -0.000518 -0.001974 0.003944 -0.000020 14 H 0.000813 -0.000128 -0.011737 -0.000288 0.001574 0.004881 15 H 0.002421 0.000242 -0.004785 0.003023 -0.002169 0.008529 16 O -0.022025 0.001425 0.043329 0.003663 -0.002892 -0.000456 17 O 0.038253 -0.001615 -0.150222 -0.011469 -0.014020 0.004623 18 H 0.000592 -0.000247 -0.000509 -0.000088 0.000116 0.000054 19 O 0.002617 0.000906 -0.000668 0.002475 -0.000992 -0.000933 20 O 0.000036 -0.000936 -0.000914 -0.000264 0.000275 0.000167 13 14 15 16 17 18 1 C 0.001160 0.000210 -0.000126 -0.004004 0.006155 -0.000095 2 H -0.000081 -0.000031 -0.000100 0.000303 -0.000395 -0.000018 3 H 0.000324 0.000002 0.000010 0.000982 -0.000636 0.000003 4 H -0.001812 -0.000345 -0.000005 0.000905 -0.004358 -0.000020 5 C -0.001170 -0.000009 0.000264 -0.007273 0.001826 -0.000459 6 H -0.000006 0.000058 0.000080 -0.000074 0.003128 0.000299 7 C 0.001349 0.000813 0.002421 -0.022025 0.038253 0.000592 8 H -0.000844 -0.000128 0.000242 0.001425 -0.001615 -0.000247 9 C -0.000518 -0.011737 -0.004785 0.043329 -0.150222 -0.000509 10 H -0.001974 -0.000288 0.003023 0.003663 -0.011469 -0.000088 11 H 0.003944 0.001574 -0.002169 -0.002892 -0.014020 0.000116 12 C -0.000020 0.004881 0.008529 -0.000456 0.004623 0.000054 13 H 0.000501 0.000006 0.002866 0.000047 0.000497 0.000006 14 H 0.000006 0.003470 0.000986 -0.000425 0.001666 -0.000003 15 H 0.002866 0.000986 0.005320 -0.000465 0.001505 0.000007 16 O 0.000047 -0.000425 -0.000465 0.101406 -0.045685 -0.000165 17 O 0.000497 0.001666 0.001505 -0.045685 0.558638 0.000157 18 H 0.000006 -0.000003 0.000007 -0.000165 0.000157 -0.000357 19 O -0.000007 -0.000011 0.000013 0.002012 -0.000135 -0.000203 20 O 0.000051 -0.000010 0.000001 -0.000742 0.000183 0.000939 19 20 1 C -0.000104 0.000002 2 H 0.000236 -0.000089 3 H -0.000057 0.000043 4 H -0.000004 -0.000045 5 C -0.002131 0.000911 6 H -0.001514 0.000814 7 C 0.002617 0.000036 8 H 0.000906 -0.000936 9 C -0.000668 -0.000914 10 H 0.002475 -0.000264 11 H -0.000992 0.000275 12 C -0.000933 0.000167 13 H -0.000007 0.000051 14 H -0.000011 -0.000010 15 H 0.000013 0.000001 16 O 0.002012 -0.000742 17 O -0.000135 0.000183 18 H -0.000203 0.000939 19 O 0.000652 -0.000054 20 O -0.000054 0.000646 Mulliken charges and spin densities: 1 2 1 C -1.082684 -0.001992 2 H 0.275561 -0.000402 3 H 0.197075 0.000979 4 H 0.359665 0.001724 5 C 0.539817 0.037730 6 H 0.365332 -0.001318 7 C 0.559406 -0.038336 8 H 0.369277 0.023815 9 C -0.363824 0.603137 10 H 0.293368 0.009446 11 H 0.388801 -0.127585 12 C -0.927765 0.009104 13 H 0.367929 0.004319 14 H 0.190639 0.000681 15 H 0.207420 0.017617 16 O -0.534694 0.069866 17 O -0.521062 0.388097 18 H 0.180487 0.000009 19 O -0.529803 0.002098 20 O -0.334944 0.001011 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.250384 0.000309 5 C 0.905149 0.036412 7 C 0.928683 -0.014521 9 C -0.070456 0.612584 12 C -0.161777 0.031721 16 O -0.534694 0.069866 17 O -0.132261 0.260512 19 O -0.529803 0.002098 20 O -0.154456 0.001020 APT charges: 1 1 C -0.012238 2 H 0.008633 3 H 0.001158 4 H 0.013969 5 C 0.367173 6 H 0.006632 7 C 0.259327 8 H -0.014471 9 C 0.286006 10 H -0.005992 11 H -0.167079 12 C -0.020423 13 H 0.005473 14 H 0.003599 15 H -0.015461 16 O -0.406889 17 O 0.043145 18 H 0.255085 19 O -0.291102 20 O -0.316546 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011523 5 C 0.373805 7 C 0.244856 9 C 0.280014 12 C -0.026812 16 O -0.406889 17 O -0.123933 19 O -0.291102 20 O -0.061461 Electronic spatial extent (au): = 1260.0533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1912 Y= 0.7641 Z= 2.0314 Tot= 2.1787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0145 YY= -53.5977 ZZ= -56.3685 XY= 7.9305 XZ= 4.1164 YZ= -3.0166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0209 YY= 1.3958 ZZ= -1.3749 XY= 7.9305 XZ= 4.1164 YZ= -3.0166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8299 YYY= -1.7848 ZZZ= -3.3332 XYY= -2.9222 XXY= -10.9892 XXZ= -9.4151 XZZ= -6.3619 YZZ= 2.6601 YYZ= 1.9093 XYZ= -5.7984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.9497 YYYY= -557.0150 ZZZZ= -301.6749 XXXY= 43.5639 XXXZ= 30.6346 YYYX= -2.7080 YYYZ= -1.5004 ZZZX= -2.1694 ZZZY= 1.2389 XXYY= -208.8344 XXZZ= -169.7788 YYZZ= -145.3892 XXYZ= 1.5876 YYXZ= -1.2712 ZZXY= 0.8420 N-N= 5.164395042325D+02 E-N=-2.199878193641D+03 KE= 4.949836922934D+02 Exact polarizability: 89.550 4.231 97.883 -1.802 1.943 76.505 Approx polarizability: 95.272 4.377 100.155 -5.452 3.499 86.286 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00090 -1.01539 -0.36232 -0.33870 2 H(1) -0.00013 -0.58980 -0.21045 -0.19674 3 H(1) 0.00038 1.70557 0.60859 0.56892 4 H(1) -0.00007 -0.31872 -0.11373 -0.10631 5 C(13) 0.00152 1.70529 0.60849 0.56882 6 H(1) -0.00029 -1.31570 -0.46947 -0.43887 7 C(13) 0.00275 3.09308 1.10369 1.03174 8 H(1) 0.01242 55.50280 19.80478 18.51374 9 C(13) 0.08083 90.86783 32.42390 30.31025 10 H(1) -0.00331 -14.77384 -5.27167 -4.92802 11 H(1) -0.02406 -107.53983 -38.37288 -35.87143 12 C(13) -0.00756 -8.49773 -3.03220 -2.83454 13 H(1) 0.00345 15.44088 5.50969 5.15052 14 H(1) 0.00216 9.67314 3.45162 3.22661 15 H(1) 0.01636 73.14130 26.09863 24.39731 16 O(17) 0.02214 -13.42133 -4.78907 -4.47688 17 O(17) 0.03228 -19.56571 -6.98153 -6.52642 18 H(1) 0.00012 0.51867 0.18507 0.17301 19 O(17) 0.00493 -2.99004 -1.06692 -0.99737 20 O(17) 0.00222 -1.34824 -0.48108 -0.44972 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004245 -0.002409 0.006654 2 Atom -0.002660 -0.000987 0.003647 3 Atom -0.003120 0.000767 0.002353 4 Atom -0.004189 -0.002125 0.006315 5 Atom -0.023555 0.047095 -0.023539 6 Atom 0.003484 -0.000387 -0.003097 7 Atom 0.001988 0.003824 -0.005812 8 Atom -0.000350 -0.005597 0.005947 9 Atom -0.039446 0.201959 -0.162513 10 Atom -0.024677 -0.002573 0.027250 11 Atom -0.073540 0.153823 -0.080283 12 Atom -0.009581 0.009045 0.000536 13 Atom -0.000488 -0.005807 0.006295 14 Atom 0.004592 0.002456 -0.007048 15 Atom -0.002665 0.003128 -0.000463 16 Atom -0.201690 0.381158 -0.179468 17 Atom -0.599983 1.485889 -0.885906 18 Atom 0.003137 -0.001382 -0.001755 19 Atom 0.010659 -0.006097 -0.004562 20 Atom 0.009859 -0.004571 -0.005288 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001340 0.001828 -0.005129 2 Atom -0.000175 -0.000660 -0.002233 3 Atom -0.000195 0.000062 -0.003756 4 Atom -0.001932 0.003581 -0.003173 5 Atom -0.012327 -0.010461 0.011999 6 Atom 0.004667 -0.005290 -0.002065 7 Atom -0.012375 -0.017267 0.011543 8 Atom 0.000740 -0.006077 -0.000367 9 Atom -0.412548 -0.240235 0.319321 10 Atom -0.028253 0.012736 -0.020752 11 Atom -0.096745 -0.040860 0.092769 12 Atom 0.004149 0.005577 0.019231 13 Atom 0.000903 0.008693 0.002890 14 Atom 0.009086 0.001921 0.002248 15 Atom 0.000775 0.001561 0.007751 16 Atom -0.193659 0.019684 -0.088711 17 Atom -0.851790 -0.087408 0.261948 18 Atom 0.000889 -0.000113 0.000299 19 Atom 0.004461 0.007719 -0.005320 20 Atom 0.001807 -0.001391 0.001283 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.689 -0.246 -0.230 0.6545 0.7251 0.2140 1 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.7386 -0.5529 -0.3857 Bcc 0.0093 1.252 0.447 0.418 0.1614 -0.4105 0.8975 Baa -0.0029 -1.532 -0.547 -0.511 0.9212 0.3299 0.2063 2 H(1) Bbb -0.0017 -0.917 -0.327 -0.306 -0.3817 0.8691 0.3147 Bcc 0.0046 2.449 0.874 0.817 -0.0755 -0.3687 0.9265 Baa -0.0031 -1.674 -0.597 -0.558 0.9914 0.1131 0.0661 3 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 -0.1295 0.7684 0.6268 Bcc 0.0054 2.882 1.028 0.961 0.0201 -0.6300 0.7764 Baa -0.0056 -3.001 -1.071 -1.001 0.9218 0.3402 -0.1860 4 H(1) Bbb -0.0030 -1.604 -0.572 -0.535 -0.2466 0.8846 0.3958 Bcc 0.0086 4.605 1.643 1.536 0.2992 -0.3190 0.8993 Baa -0.0340 -4.564 -1.628 -1.522 0.7094 0.0036 0.7048 5 C(13) Bbb -0.0177 -2.369 -0.845 -0.790 -0.6805 -0.2567 0.6863 Bcc 0.0517 6.933 2.474 2.313 -0.1834 0.9665 0.1797 Baa -0.0061 -3.252 -1.160 -1.085 0.5258 -0.1256 0.8413 6 H(1) Bbb -0.0030 -1.625 -0.580 -0.542 -0.3442 0.8730 0.3455 Bcc 0.0091 4.876 1.740 1.627 0.7779 0.4712 -0.4158 Baa -0.0197 -2.646 -0.944 -0.883 0.5910 -0.0827 0.8024 7 C(13) Bbb -0.0080 -1.074 -0.383 -0.358 0.5064 0.8123 -0.2892 Bcc 0.0277 3.720 1.327 1.241 0.6279 -0.5773 -0.5220 Baa -0.0057 -3.065 -1.093 -1.022 -0.2377 0.9669 -0.0932 8 H(1) Bbb -0.0039 -2.098 -0.748 -0.700 0.8202 0.2512 0.5139 Bcc 0.0097 5.162 1.842 1.722 -0.5203 -0.0457 0.8527 Baa -0.3492 -46.853 -16.718 -15.629 0.7788 0.2495 0.5755 9 C(13) Bbb -0.3477 -46.664 -16.651 -15.565 -0.3123 -0.6414 0.7007 Bcc 0.6969 93.517 33.369 31.194 -0.5440 0.7255 0.4216 Baa -0.0440 -23.469 -8.374 -7.828 0.8214 0.5700 0.0192 10 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 -0.4538 0.6328 0.6274 Bcc 0.0469 25.010 8.924 8.342 0.3455 -0.5241 0.7784 Baa -0.1180 -62.985 -22.474 -21.009 0.6135 -0.0506 0.7881 11 H(1) Bbb -0.1051 -56.084 -20.012 -18.708 0.7159 0.4567 -0.5281 Bcc 0.2232 119.068 42.487 39.717 -0.3332 0.8882 0.3164 Baa -0.0155 -2.085 -0.744 -0.696 -0.3403 -0.5430 0.7677 12 C(13) Bbb -0.0102 -1.373 -0.490 -0.458 0.9215 -0.3552 0.1572 Bcc 0.0258 3.458 1.234 1.153 0.1873 0.7609 0.6213 Baa -0.0072 -3.854 -1.375 -1.285 0.5553 0.6651 -0.4993 13 H(1) Bbb -0.0055 -2.917 -1.041 -0.973 -0.6226 0.7305 0.2807 Bcc 0.0127 6.770 2.416 2.258 0.5514 0.1550 0.8197 Baa -0.0076 -4.032 -1.439 -1.345 0.0297 -0.2445 0.9692 14 H(1) Bbb -0.0055 -2.957 -1.055 -0.986 -0.6748 0.7104 0.1999 Bcc 0.0131 6.989 2.494 2.331 0.7374 0.6600 0.1439 Baa -0.0068 -3.608 -1.288 -1.204 -0.1844 -0.5972 0.7806 15 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 0.9743 -0.2154 0.0654 Bcc 0.0095 5.066 1.808 1.690 0.1291 0.7726 0.6216 Baa -0.2608 18.874 6.735 6.296 0.9491 0.2997 0.0972 16 O(17) Bbb -0.1918 13.878 4.952 4.629 -0.1347 0.1070 0.9851 Bcc 0.4526 -32.752 -11.687 -10.925 -0.2849 0.9480 -0.1419 Baa -0.9165 66.319 23.664 22.122 -0.3434 -0.2213 0.9128 17 O(17) Bbb -0.9012 65.210 23.269 21.752 0.8779 0.2698 0.3956 Bcc 1.8177 -131.529 -46.933 -43.873 -0.3338 0.9371 0.1016 Baa -0.0020 -1.059 -0.378 -0.353 0.1176 -0.5753 0.8094 18 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 -0.1440 0.7966 0.5871 Bcc 0.0033 1.764 0.629 0.588 0.9826 0.1856 -0.0109 Baa -0.0137 0.991 0.354 0.331 -0.3337 0.6642 0.6689 19 O(17) Bbb -0.0004 0.031 0.011 0.010 0.1585 0.7390 -0.6548 Bcc 0.0141 -1.022 -0.365 -0.341 0.9293 0.1124 0.3519 Baa -0.0066 0.475 0.169 0.158 0.1337 -0.6203 0.7729 20 O(17) Bbb -0.0036 0.262 0.093 0.087 -0.0391 0.7760 0.6296 Bcc 0.0102 -0.737 -0.263 -0.246 0.9902 0.1144 -0.0796 --------------------------------------------------------------------------------- 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 ----1860.2245 -9.8501 -9.0073 -3.8712 -0.0003 0.0006 Low frequencies --- 0.0009 62.5281 123.3875 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 52.2813639 25.7374513 22.1391511 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 -- -1860.2244 62.5249 123.3858 Red. masses -- 1.1080 3.8789 2.8690 Frc consts -- 2.2591 0.0089 0.0257 IR Inten -- 789.1554 3.7744 2.8748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.11 0.01 -0.01 0.06 0.04 2 1 0.00 0.00 0.00 0.34 0.31 0.04 0.06 0.31 0.00 3 1 0.00 0.00 0.00 0.02 0.09 0.15 -0.19 0.03 0.24 4 1 0.00 0.00 0.00 0.19 -0.03 -0.22 0.07 -0.13 -0.08 5 6 0.00 0.00 0.01 0.02 0.06 0.11 0.03 0.01 -0.01 6 1 0.00 -0.01 -0.01 0.04 0.05 0.24 0.04 -0.02 -0.05 7 6 0.00 0.01 0.00 -0.01 0.05 0.05 -0.05 -0.01 -0.07 8 1 -0.01 -0.02 0.00 -0.08 0.07 0.03 -0.12 0.02 -0.09 9 6 0.03 -0.05 -0.04 0.00 0.04 0.07 -0.06 0.04 -0.03 10 1 -0.06 0.08 0.08 -0.02 0.16 0.15 -0.08 0.21 0.09 11 1 -0.31 0.89 0.30 -0.13 0.03 -0.06 -0.09 0.10 -0.13 12 6 0.00 0.01 0.01 0.11 -0.12 0.08 0.05 -0.19 0.04 13 1 0.01 0.00 -0.01 0.10 -0.21 0.00 0.13 -0.39 -0.18 14 1 0.00 -0.01 0.00 0.11 -0.14 0.07 -0.01 -0.06 0.05 15 1 0.01 0.00 0.01 0.21 -0.12 0.17 0.13 -0.31 0.31 16 8 0.02 0.01 -0.01 -0.12 0.01 0.08 0.10 -0.01 0.01 17 8 -0.02 -0.04 0.00 -0.17 0.03 -0.11 0.04 0.11 -0.01 18 1 -0.01 0.00 0.00 0.18 -0.19 -0.24 -0.17 0.02 0.26 19 8 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.05 -0.12 -0.11 20 8 0.00 0.00 0.00 0.00 -0.14 -0.20 -0.04 0.11 0.11 4 5 6 A A A Frequencies -- 134.6153 171.1331 202.2632 Red. masses -- 2.9121 1.1928 1.2141 Frc consts -- 0.0311 0.0206 0.0293 IR Inten -- 3.1321 0.7614 1.6046 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 -0.06 0.03 -0.01 0.00 0.04 0.05 -0.01 2 1 0.25 0.10 -0.03 0.01 -0.10 0.01 -0.19 -0.44 0.03 3 1 0.17 0.05 -0.01 0.11 0.00 -0.07 0.48 0.12 -0.34 4 1 0.13 0.06 -0.19 -0.01 0.07 0.03 -0.14 0.47 0.27 5 6 0.03 -0.03 0.02 0.00 -0.02 0.02 0.01 0.00 0.01 6 1 0.06 -0.05 0.10 0.01 -0.02 0.04 0.03 -0.05 0.02 7 6 0.00 -0.04 -0.03 0.01 -0.02 0.02 -0.03 -0.01 0.01 8 1 -0.08 -0.02 -0.05 0.00 -0.02 0.01 -0.05 -0.01 0.01 9 6 0.04 -0.05 0.04 0.01 -0.01 0.02 -0.02 -0.01 0.02 10 1 0.11 -0.10 -0.03 -0.02 -0.03 0.01 -0.02 0.02 0.04 11 1 0.07 -0.07 0.08 0.01 -0.02 0.01 -0.03 0.01 -0.01 12 6 -0.14 0.06 0.15 -0.03 0.05 0.00 0.05 -0.06 -0.01 13 1 -0.39 0.20 0.41 0.39 -0.04 -0.32 0.01 -0.06 0.01 14 1 0.05 -0.10 0.29 -0.33 0.53 -0.07 0.08 -0.16 -0.04 15 1 -0.24 0.20 -0.16 -0.19 -0.30 0.41 0.13 0.01 -0.04 16 8 -0.04 -0.04 0.00 -0.02 -0.02 0.01 0.00 0.01 0.00 17 8 -0.04 -0.07 -0.06 -0.02 -0.02 0.00 0.00 0.01 0.02 18 1 -0.07 0.05 0.18 0.01 0.02 0.00 0.00 -0.04 0.04 19 8 0.04 -0.08 -0.10 0.03 -0.01 -0.02 -0.02 -0.02 -0.01 20 8 -0.02 0.18 0.03 -0.01 0.06 -0.03 -0.04 0.03 -0.02 7 8 9 A A A Frequencies -- 226.3729 239.9515 274.1867 Red. masses -- 3.3796 4.5522 1.8371 Frc consts -- 0.1020 0.1544 0.0814 IR Inten -- 6.0249 3.1751 54.1890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.23 -0.02 0.15 0.08 -0.07 -0.04 0.01 0.10 2 1 -0.15 0.21 -0.07 0.36 0.37 -0.07 -0.17 -0.03 0.06 3 1 0.16 0.27 0.04 0.04 0.06 0.17 0.04 0.03 0.12 4 1 -0.11 0.39 0.02 0.17 -0.05 -0.39 -0.07 0.09 0.20 5 6 -0.03 0.04 -0.08 0.02 -0.08 -0.03 0.03 -0.05 0.01 6 1 -0.02 0.03 -0.05 0.08 -0.19 -0.02 0.02 -0.04 -0.03 7 6 0.00 0.04 -0.10 -0.06 -0.08 0.06 0.02 -0.05 0.02 8 1 0.09 0.02 -0.08 0.06 -0.18 0.12 0.02 -0.07 0.03 9 6 0.07 -0.04 -0.05 -0.08 -0.09 0.02 -0.02 0.01 0.02 10 1 0.20 -0.03 -0.10 -0.11 -0.11 0.02 -0.08 0.04 0.07 11 1 0.10 -0.11 0.01 -0.02 -0.03 0.03 -0.08 0.03 -0.06 12 6 -0.05 -0.09 0.14 -0.03 -0.08 -0.06 -0.01 0.02 0.00 13 1 -0.02 -0.18 0.04 0.00 -0.05 -0.06 -0.04 0.06 0.04 14 1 -0.06 0.14 0.28 -0.05 -0.12 -0.12 0.00 -0.03 -0.02 15 1 -0.20 -0.27 0.29 0.02 -0.04 -0.07 0.00 0.07 -0.06 16 8 -0.01 -0.04 -0.04 0.12 -0.09 -0.01 0.06 -0.09 0.03 17 8 0.03 -0.12 -0.02 0.11 -0.02 0.06 -0.05 0.06 -0.14 18 1 -0.10 0.17 -0.09 -0.02 0.14 -0.25 -0.46 0.66 -0.38 19 8 -0.06 0.12 0.04 -0.07 0.20 0.17 0.04 0.01 0.02 20 8 0.08 -0.13 0.10 -0.20 0.10 -0.12 0.02 0.00 -0.01 10 11 12 A A A Frequencies -- 277.9254 337.3585 403.1236 Red. masses -- 1.6727 2.7481 5.0461 Frc consts -- 0.0761 0.1843 0.4831 IR Inten -- 67.1515 1.2715 1.7558 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.08 -0.07 0.15 -0.01 0.00 -0.01 0.17 2 1 0.20 -0.04 -0.02 -0.10 0.40 -0.09 -0.14 0.03 0.10 3 1 0.03 -0.03 -0.13 -0.03 0.16 0.30 -0.08 -0.02 0.22 4 1 0.08 -0.06 -0.18 -0.10 0.16 -0.11 0.06 -0.07 0.33 5 6 -0.02 0.02 0.02 -0.06 -0.06 -0.07 0.10 0.08 0.08 6 1 -0.03 0.04 0.04 -0.03 -0.12 -0.10 0.11 0.04 0.01 7 6 -0.02 0.02 0.00 -0.04 -0.08 0.06 0.02 0.01 0.09 8 1 -0.06 0.05 -0.02 -0.14 -0.16 0.07 0.10 0.16 0.04 9 6 -0.01 0.01 0.00 0.05 -0.06 0.19 0.05 -0.19 -0.08 10 1 0.01 -0.01 -0.02 0.07 -0.14 0.12 0.14 -0.35 -0.23 11 1 0.03 -0.01 0.05 0.08 -0.02 0.18 0.27 -0.09 0.00 12 6 0.02 -0.01 -0.02 0.14 0.10 -0.03 -0.08 -0.12 -0.03 13 1 0.04 -0.03 -0.05 0.34 0.25 -0.01 -0.09 -0.11 -0.02 14 1 0.00 -0.01 -0.05 0.00 0.03 -0.27 -0.07 -0.01 0.06 15 1 0.05 -0.01 0.02 0.22 0.17 -0.08 -0.21 -0.20 -0.03 16 8 -0.05 0.07 0.00 -0.03 0.05 -0.11 -0.05 0.32 -0.07 17 8 0.02 -0.02 0.13 0.01 -0.01 -0.01 0.11 -0.05 -0.15 18 1 -0.55 0.64 -0.33 -0.06 -0.03 0.06 -0.14 0.11 -0.13 19 8 0.00 -0.05 -0.05 0.01 -0.10 -0.02 0.01 -0.08 0.07 20 8 0.01 -0.04 0.02 -0.02 -0.01 0.02 -0.13 0.01 -0.04 13 14 15 A A A Frequencies -- 427.5434 524.5734 586.4471 Red. masses -- 4.9509 4.1307 4.1387 Frc consts -- 0.5332 0.6697 0.8386 IR Inten -- 2.6351 3.7853 9.4036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 0.01 0.03 0.04 -0.15 0.09 -0.21 2 1 0.08 -0.24 0.06 -0.22 0.17 -0.10 0.12 0.00 -0.07 3 1 -0.13 -0.12 -0.25 0.06 0.04 0.28 -0.07 0.11 -0.38 4 1 0.09 -0.20 0.06 0.00 0.08 0.19 -0.21 0.15 -0.46 5 6 0.05 0.11 0.02 0.09 -0.06 -0.07 -0.15 0.12 0.01 6 1 0.03 0.15 0.00 0.02 0.08 0.04 -0.22 0.20 -0.11 7 6 -0.05 0.13 -0.06 0.18 -0.05 -0.04 0.10 0.01 0.11 8 1 -0.08 0.13 -0.07 0.36 -0.07 -0.01 0.23 0.12 0.09 9 6 0.15 0.07 0.04 0.04 0.22 -0.14 0.09 -0.08 -0.06 10 1 0.35 0.04 -0.07 -0.13 0.41 0.05 0.05 -0.13 -0.08 11 1 0.14 -0.07 0.13 -0.06 0.03 -0.21 0.00 0.01 -0.09 12 6 0.17 0.15 0.08 0.05 0.06 0.05 -0.01 -0.03 -0.01 13 1 0.26 0.18 0.06 -0.15 -0.11 0.02 -0.07 0.00 0.05 14 1 0.12 0.18 0.03 0.19 0.07 0.25 0.03 0.07 0.12 15 1 0.16 0.13 0.09 0.05 0.03 0.11 -0.18 -0.10 -0.05 16 8 0.09 -0.09 0.09 -0.09 -0.03 -0.12 0.07 -0.05 0.13 17 8 0.05 -0.12 -0.14 -0.06 -0.05 0.12 0.00 0.10 -0.03 18 1 -0.25 0.01 -0.03 -0.08 0.04 -0.11 -0.01 0.00 -0.06 19 8 -0.21 -0.02 -0.02 0.04 -0.13 0.13 0.11 -0.17 0.11 20 8 -0.24 -0.06 0.03 -0.17 0.01 -0.04 -0.08 0.01 -0.03 16 17 18 A A A Frequencies -- 598.1943 732.8722 771.8656 Red. masses -- 4.5528 2.2165 1.4131 Frc consts -- 0.9599 0.7014 0.4960 IR Inten -- 9.4756 0.6496 3.6597 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.07 0.02 0.03 -0.04 0.00 0.03 -0.02 2 1 0.10 0.01 0.08 -0.28 0.00 -0.16 -0.08 -0.05 -0.03 3 1 0.16 -0.02 0.15 -0.25 -0.02 -0.04 -0.19 0.00 -0.12 4 1 -0.01 0.05 -0.04 0.17 -0.17 0.37 0.09 -0.11 0.14 5 6 -0.05 -0.14 0.05 0.15 0.12 -0.11 0.05 0.09 -0.02 6 1 -0.03 -0.18 0.07 0.14 0.19 0.09 0.06 0.10 0.08 7 6 0.04 -0.10 -0.16 0.00 0.08 0.04 0.03 -0.07 -0.04 8 1 0.15 0.01 -0.19 -0.04 -0.05 0.07 0.02 -0.09 -0.04 9 6 0.23 -0.15 -0.09 -0.01 -0.05 0.07 0.04 -0.09 0.04 10 1 0.47 -0.32 -0.31 0.26 -0.41 -0.28 -0.22 0.36 0.45 11 1 0.05 0.05 0.04 -0.04 0.00 0.36 -0.09 -0.01 -0.40 12 6 0.07 0.01 0.01 -0.04 -0.04 -0.02 0.01 -0.04 0.00 13 1 0.08 0.13 0.11 0.00 -0.05 -0.05 0.15 0.27 0.17 14 1 0.07 0.16 0.12 -0.07 -0.08 -0.09 -0.13 0.09 -0.09 15 1 -0.19 -0.08 -0.09 0.02 -0.03 0.02 -0.25 -0.02 -0.25 16 8 -0.03 0.01 0.01 -0.01 -0.10 -0.04 -0.02 0.01 0.01 17 8 -0.13 0.28 0.09 -0.08 0.06 0.07 0.00 0.00 0.03 18 1 -0.03 -0.04 0.01 -0.02 0.02 -0.02 -0.02 0.00 0.00 19 8 -0.08 0.06 -0.02 0.02 -0.03 0.01 -0.02 0.02 -0.01 20 8 -0.06 -0.03 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 845.2008 909.5403 944.1822 Red. masses -- 2.8830 2.5822 1.8506 Frc consts -- 1.2134 1.2586 0.9720 IR Inten -- 17.1519 7.4311 4.4448 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.06 0.02 0.04 0.16 -0.01 -0.06 0.01 2 1 0.04 0.06 0.03 0.46 -0.25 0.43 0.05 0.12 -0.02 3 1 0.22 -0.02 0.23 -0.07 0.03 -0.31 0.29 -0.01 0.22 4 1 -0.04 0.10 -0.02 0.07 -0.12 -0.10 -0.15 0.18 -0.18 5 6 -0.05 -0.04 0.01 -0.12 0.13 0.06 0.01 -0.04 -0.03 6 1 -0.07 -0.02 -0.05 -0.19 0.27 0.13 -0.13 0.19 -0.18 7 6 -0.07 0.24 0.18 0.04 -0.06 -0.07 0.12 0.10 -0.07 8 1 -0.15 0.39 0.12 0.12 -0.05 -0.06 0.22 0.15 -0.08 9 6 0.06 -0.04 -0.03 -0.02 0.00 0.04 -0.01 0.02 0.09 10 1 -0.03 0.21 0.17 0.02 -0.04 0.00 0.20 0.15 0.10 11 1 -0.18 -0.03 -0.29 0.03 0.06 0.16 0.03 -0.01 0.14 12 6 0.03 -0.04 -0.03 -0.04 0.00 0.02 -0.11 -0.08 0.01 13 1 -0.01 0.16 0.16 0.06 -0.03 -0.06 0.21 0.13 0.00 14 1 0.02 0.21 0.14 -0.10 -0.14 -0.16 -0.35 -0.22 -0.41 15 1 -0.39 -0.16 -0.22 0.16 0.09 0.05 0.07 0.10 -0.12 16 8 0.00 -0.11 -0.15 -0.03 -0.10 -0.17 0.02 0.02 0.03 17 8 0.04 0.04 0.02 0.07 0.04 -0.01 -0.03 -0.01 0.00 18 1 -0.03 0.00 0.01 0.02 0.00 -0.01 0.01 -0.02 -0.01 19 8 0.00 -0.02 -0.04 0.02 -0.02 0.03 0.03 0.01 -0.02 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.02 0.03 22 23 24 A A A Frequencies -- 983.3492 1013.7407 1036.6801 Red. masses -- 3.3361 2.3000 2.9290 Frc consts -- 1.9007 1.3926 1.8546 IR Inten -- 23.7451 7.4681 2.5223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.12 0.00 0.08 0.02 2 1 0.04 0.00 0.02 0.40 -0.08 0.31 0.06 -0.19 0.12 3 1 0.03 0.02 -0.02 0.18 0.02 -0.08 -0.31 0.02 -0.31 4 1 -0.02 0.02 -0.05 -0.05 0.01 -0.23 0.15 -0.21 0.09 5 6 0.01 0.02 0.00 0.02 0.06 -0.14 -0.03 -0.05 0.02 6 1 -0.08 0.19 0.00 -0.07 0.12 -0.51 0.20 -0.45 -0.02 7 6 0.18 -0.06 0.12 0.00 0.00 0.02 -0.15 0.00 -0.03 8 1 -0.09 -0.17 0.11 -0.10 -0.30 0.11 -0.12 0.02 -0.02 9 6 0.02 -0.02 0.05 -0.01 0.00 0.02 0.02 0.08 -0.03 10 1 -0.45 -0.29 0.08 -0.03 -0.11 -0.04 0.34 0.24 -0.07 11 1 0.01 0.03 -0.03 -0.04 -0.11 -0.07 0.01 -0.07 0.04 12 6 -0.02 0.04 -0.07 0.04 -0.01 -0.04 -0.01 -0.04 -0.01 13 1 -0.34 -0.31 -0.17 -0.10 0.01 0.06 0.08 0.11 0.07 14 1 0.24 -0.01 0.25 0.11 0.14 0.17 -0.11 0.05 -0.08 15 1 0.04 -0.09 0.19 -0.18 -0.12 -0.05 -0.11 -0.02 -0.14 16 8 -0.01 -0.01 -0.01 0.12 0.07 -0.01 0.07 0.04 -0.03 17 8 0.01 0.01 0.00 -0.16 -0.07 0.04 -0.07 -0.04 0.01 18 1 -0.09 -0.10 0.08 -0.03 0.00 0.02 0.12 -0.02 -0.08 19 8 0.06 0.14 -0.21 -0.04 -0.02 0.02 0.23 0.05 -0.02 20 8 -0.15 -0.09 0.11 0.03 0.02 -0.02 -0.13 -0.06 0.09 25 26 27 A A A Frequencies -- 1057.0235 1090.5087 1127.5914 Red. masses -- 1.7190 3.3142 2.3034 Frc consts -- 1.1316 2.3221 1.7255 IR Inten -- 11.9465 29.6515 8.1389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.05 0.09 -0.05 0.07 0.01 0.03 2 1 0.04 0.02 0.02 -0.08 -0.12 -0.01 0.00 -0.06 0.03 3 1 0.08 0.00 0.04 -0.33 0.04 -0.30 -0.03 -0.01 0.05 4 1 -0.02 0.02 -0.03 0.06 -0.12 0.02 0.16 -0.11 0.21 5 6 0.00 0.00 -0.05 0.00 -0.09 0.17 -0.09 0.00 -0.13 6 1 -0.07 0.14 0.03 0.15 -0.32 0.26 -0.02 -0.16 -0.19 7 6 -0.01 -0.04 -0.01 0.14 0.00 0.07 -0.05 0.01 0.04 8 1 -0.16 -0.34 0.07 0.12 0.16 0.01 -0.15 -0.18 0.09 9 6 0.01 0.12 0.04 0.10 0.10 0.09 0.21 0.01 0.03 10 1 0.19 0.17 0.01 0.05 0.17 0.17 0.18 0.28 0.21 11 1 0.10 0.07 0.52 0.21 -0.11 0.34 0.04 0.04 -0.27 12 6 0.03 -0.09 -0.10 -0.07 -0.06 -0.10 -0.14 0.03 -0.07 13 1 -0.13 0.07 0.12 -0.18 -0.11 -0.08 -0.20 -0.32 -0.33 14 1 0.03 0.23 0.13 -0.04 -0.01 -0.01 -0.03 -0.27 -0.13 15 1 -0.43 -0.24 -0.25 -0.15 -0.11 -0.09 0.24 0.08 0.19 16 8 -0.09 -0.01 0.06 0.11 0.02 -0.10 -0.04 -0.01 0.07 17 8 0.08 0.02 -0.03 -0.09 -0.03 0.01 0.03 0.02 0.00 18 1 0.00 0.00 0.00 -0.12 0.01 0.06 -0.01 0.00 0.01 19 8 0.00 0.00 0.01 -0.16 -0.02 -0.02 -0.02 -0.03 0.02 20 8 0.00 0.00 0.00 0.06 0.03 -0.05 0.02 0.01 -0.01 28 29 30 A A A Frequencies -- 1145.3815 1148.9661 1172.1052 Red. masses -- 1.6345 2.3701 2.4256 Frc consts -- 1.2634 1.8434 1.9634 IR Inten -- 3.6768 9.1819 3.0503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.05 -0.11 -0.07 0.08 0.01 -0.01 2 1 0.12 0.04 0.07 -0.24 0.25 -0.28 -0.12 -0.02 -0.08 3 1 0.09 0.03 -0.11 0.21 -0.07 0.44 -0.09 -0.02 0.12 4 1 -0.21 0.11 -0.35 -0.10 0.23 0.16 0.15 -0.05 0.28 5 6 0.15 0.00 0.07 -0.08 0.15 0.13 -0.13 0.03 -0.03 6 1 0.10 0.10 0.11 -0.16 0.32 0.20 -0.16 0.09 -0.03 7 6 -0.02 -0.05 0.06 -0.08 -0.10 -0.05 0.07 -0.09 0.18 8 1 -0.30 -0.26 0.09 -0.29 -0.11 -0.07 0.04 -0.27 0.23 9 6 0.05 0.05 -0.02 0.05 0.02 0.03 -0.03 0.07 -0.15 10 1 0.43 0.00 -0.22 0.10 0.10 0.06 0.20 0.02 -0.29 11 1 -0.22 0.13 -0.44 0.09 -0.07 0.00 0.04 0.01 0.02 12 6 -0.04 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.06 0.10 13 1 0.05 0.00 -0.04 -0.13 -0.09 -0.07 0.36 0.25 0.15 14 1 -0.10 -0.09 -0.12 0.06 0.01 0.06 -0.25 -0.03 -0.23 15 1 0.07 0.06 0.00 -0.02 -0.05 0.04 0.06 0.15 -0.18 16 8 -0.03 -0.01 -0.03 0.11 0.00 -0.07 0.04 0.01 0.01 17 8 0.02 0.00 0.01 -0.06 -0.03 0.01 -0.01 -0.01 -0.01 18 1 -0.03 0.00 0.02 0.07 0.01 -0.04 -0.15 -0.06 0.13 19 8 -0.02 0.02 -0.01 0.04 0.01 0.03 -0.05 0.03 -0.07 20 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1194.2202 1274.0537 1316.9736 Red. masses -- 1.5471 1.4785 1.3011 Frc consts -- 1.3000 1.4140 1.3296 IR Inten -- 7.6119 11.3630 15.4785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 0.00 -0.03 0.01 0.00 0.03 0.00 2 1 0.11 0.07 0.05 0.02 0.09 -0.01 -0.02 -0.07 0.01 3 1 0.12 0.01 -0.03 0.09 -0.01 0.04 -0.05 0.01 -0.03 4 1 -0.12 0.07 -0.17 -0.04 0.05 -0.02 0.03 -0.04 -0.01 5 6 0.09 0.05 -0.01 0.00 0.10 -0.03 0.02 -0.07 0.00 6 1 0.14 -0.06 -0.11 0.18 -0.25 -0.22 -0.23 0.41 0.15 7 6 -0.06 -0.04 0.06 -0.04 -0.13 0.06 -0.05 0.01 0.02 8 1 -0.09 0.11 0.00 0.54 0.57 -0.11 0.42 -0.16 0.16 9 6 0.05 -0.04 -0.13 -0.02 0.04 0.06 -0.06 -0.09 -0.01 10 1 -0.26 0.32 0.25 0.30 0.05 -0.07 0.42 0.42 0.11 11 1 0.41 -0.20 0.56 -0.11 0.10 -0.06 0.00 -0.09 0.07 12 6 -0.02 0.01 0.03 0.00 0.00 -0.04 0.00 0.05 -0.03 13 1 0.11 -0.01 -0.06 -0.10 -0.02 0.00 -0.07 -0.02 -0.04 14 1 -0.04 -0.09 -0.06 0.04 0.06 0.05 0.15 0.00 0.13 15 1 0.14 0.11 0.03 -0.04 -0.05 0.01 0.08 -0.03 0.16 16 8 -0.02 -0.03 -0.01 -0.02 -0.02 0.01 0.02 0.02 0.00 17 8 -0.03 0.03 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.01 0.00 0.01 -0.11 -0.04 0.08 -0.11 -0.06 0.10 19 8 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.01 0.01 -0.03 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1330.1600 1386.9513 1398.4414 Red. masses -- 1.1798 1.3303 1.2906 Frc consts -- 1.2299 1.5078 1.4871 IR Inten -- 4.2619 8.7107 58.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 -0.06 0.00 0.00 -0.01 -0.01 0.00 2 1 -0.10 -0.06 -0.03 0.21 -0.05 0.13 0.07 0.03 0.03 3 1 -0.12 0.02 -0.12 0.24 0.04 0.09 0.03 0.00 0.02 4 1 0.09 -0.07 0.01 0.04 -0.15 0.06 -0.02 0.02 0.04 5 6 0.03 -0.07 0.00 -0.01 -0.03 -0.13 -0.03 0.03 -0.03 6 1 -0.31 0.43 -0.35 -0.01 0.22 0.77 0.12 -0.19 0.10 7 6 0.01 -0.07 0.02 -0.03 -0.04 0.03 0.09 -0.01 0.03 8 1 -0.44 0.50 -0.25 -0.02 0.32 -0.10 -0.21 0.03 -0.04 9 6 0.00 0.01 0.00 0.03 0.03 0.01 -0.07 -0.05 -0.01 10 1 0.07 0.04 -0.01 -0.10 -0.09 -0.02 0.29 0.22 0.01 11 1 0.00 0.02 0.01 0.06 0.04 -0.05 0.00 -0.01 0.03 12 6 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.03 13 1 -0.01 0.00 0.00 -0.03 -0.08 -0.03 0.03 0.14 0.07 14 1 0.00 0.02 0.01 -0.07 0.00 -0.08 0.10 0.06 0.16 15 1 0.02 0.00 0.01 -0.06 0.02 -0.09 0.16 0.00 0.15 16 8 -0.01 0.00 0.00 0.04 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.06 0.00 -0.03 0.04 0.02 -0.03 0.60 0.23 -0.45 19 8 0.00 0.01 0.02 0.00 0.00 0.00 -0.04 -0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 37 38 39 A A A Frequencies -- 1414.4414 1415.3721 1422.7699 Red. masses -- 1.2310 1.3169 1.3823 Frc consts -- 1.4510 1.5543 1.6486 IR Inten -- 10.1812 10.3190 8.5919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.07 0.03 -0.10 -0.04 0.03 -0.07 2 1 -0.13 -0.02 -0.05 0.41 -0.18 0.18 0.25 -0.18 0.13 3 1 -0.05 0.00 -0.05 0.19 0.07 0.37 0.06 0.04 0.27 4 1 0.01 0.00 -0.09 0.11 -0.16 0.43 0.07 -0.09 0.25 5 6 0.02 -0.02 0.03 0.01 0.01 0.05 0.04 -0.02 0.04 6 1 -0.12 0.18 -0.14 0.02 -0.09 -0.24 -0.10 0.15 -0.19 7 6 -0.07 -0.02 0.02 0.04 0.00 -0.01 -0.07 -0.01 0.00 8 1 0.38 -0.08 0.11 -0.12 -0.02 -0.02 0.26 -0.05 0.06 9 6 0.04 0.03 0.00 -0.04 -0.03 -0.01 0.06 0.04 0.01 10 1 -0.14 -0.11 -0.02 0.14 0.11 0.00 -0.22 -0.17 -0.01 11 1 -0.01 0.00 -0.01 -0.04 -0.03 0.03 0.01 0.04 -0.04 12 6 0.03 0.02 0.05 0.05 0.05 0.04 -0.06 -0.08 -0.05 13 1 -0.08 -0.25 -0.13 -0.11 -0.22 -0.11 0.16 0.29 0.14 14 1 -0.11 -0.13 -0.24 -0.03 -0.15 -0.20 0.03 0.26 0.29 15 1 -0.28 -0.03 -0.19 -0.27 -0.08 -0.08 0.39 0.14 0.06 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.50 0.18 -0.36 -0.04 -0.02 0.03 0.14 0.04 -0.09 19 8 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 20 8 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1486.3178 1492.9888 1495.2072 Red. masses -- 1.0441 1.0543 1.0515 Frc consts -- 1.3590 1.3847 1.3851 IR Inten -- 6.1276 2.0802 3.6247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.00 -0.02 -0.01 0.02 0.01 -0.01 2 1 0.24 0.51 -0.04 0.22 0.22 0.02 -0.05 -0.31 0.06 3 1 0.04 -0.01 -0.40 -0.14 -0.04 -0.15 -0.17 -0.02 0.26 4 1 -0.02 0.08 0.38 -0.07 0.19 0.24 -0.06 0.10 -0.17 5 6 0.00 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.01 6 1 -0.05 0.04 -0.03 -0.04 0.06 0.01 0.03 -0.01 0.05 7 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 8 1 0.02 -0.01 0.00 0.05 0.02 0.01 -0.01 0.05 -0.02 9 6 0.00 0.00 0.01 0.02 0.03 -0.01 0.00 0.02 0.01 10 1 0.02 0.00 0.00 -0.10 -0.06 -0.02 -0.01 -0.03 -0.01 11 1 -0.06 -0.02 0.01 0.03 0.02 -0.02 -0.03 0.00 0.02 12 6 -0.03 0.00 0.02 0.00 0.02 -0.03 -0.05 0.02 0.00 13 1 0.27 -0.13 -0.27 -0.01 0.33 0.27 0.51 0.08 -0.25 14 1 0.15 0.01 0.24 0.07 -0.40 -0.20 0.36 -0.38 0.26 15 1 -0.06 0.16 -0.28 -0.15 -0.36 0.44 -0.26 -0.07 -0.09 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 0.02 0.00 -0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.5395 1603.3532 3017.3983 Red. masses -- 1.0510 1.0603 1.0829 Frc consts -- 1.4166 1.6059 5.8091 IR Inten -- 6.6957 12.7040 16.9516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.26 0.12 -0.13 0.00 0.01 0.00 0.02 -0.01 -0.04 3 1 0.57 0.11 -0.16 0.00 0.00 -0.01 0.00 0.01 0.00 4 1 0.26 -0.56 -0.10 0.00 0.00 0.01 -0.01 -0.01 0.00 5 6 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.07 -0.01 0.00 -0.04 0.02 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 -0.08 8 1 0.02 -0.04 0.01 0.01 -0.02 0.02 -0.14 0.33 0.92 9 6 0.00 0.01 0.00 -0.05 0.00 0.02 0.00 0.00 0.00 10 1 -0.02 -0.02 -0.01 0.06 -0.01 -0.03 -0.01 0.01 -0.01 11 1 -0.02 0.00 0.00 0.84 0.43 -0.30 0.00 0.00 0.00 12 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 13 1 0.15 0.15 0.03 0.03 -0.01 -0.02 -0.02 0.03 -0.04 14 1 0.12 -0.20 0.04 0.03 0.00 0.03 -0.03 -0.01 0.02 15 1 -0.08 -0.11 0.12 -0.05 -0.01 -0.05 0.05 -0.08 -0.05 16 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3031.4581 3068.3242 3103.8745 Red. masses -- 1.0450 1.0368 1.0899 Frc consts -- 5.6580 5.7513 6.1865 IR Inten -- 21.5557 13.5365 11.9675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 2 1 0.01 0.00 -0.01 -0.27 0.18 0.59 -0.01 0.01 0.03 3 1 0.00 0.01 0.00 0.09 -0.56 -0.01 0.01 -0.03 0.00 4 1 -0.01 -0.01 0.00 0.41 0.22 -0.06 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.03 0.02 -0.01 0.02 0.01 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.04 0.11 -0.01 0.02 0.04 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.08 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.04 -0.04 0.00 0.00 0.00 -0.07 0.05 0.00 13 1 0.15 -0.24 0.25 -0.01 0.01 -0.01 0.27 -0.41 0.49 14 1 0.27 0.13 -0.21 0.00 0.00 0.00 0.36 0.20 -0.28 15 1 -0.39 0.64 0.39 -0.01 0.02 0.01 0.22 -0.38 -0.24 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 -- 3111.3233 3131.2289 3142.6010 Red. masses -- 1.0853 1.0930 1.1021 Frc consts -- 6.1901 6.3141 6.4130 IR Inten -- 5.3749 5.8609 11.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 -0.07 -0.05 2 1 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.27 0.17 0.60 3 1 0.01 -0.04 0.00 0.00 0.01 0.00 -0.11 0.70 -0.01 4 1 -0.14 -0.08 0.02 0.03 0.01 0.00 -0.10 -0.07 0.00 5 6 -0.07 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.84 0.48 -0.13 0.01 0.01 0.00 -0.01 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 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 9 6 0.00 0.00 0.00 -0.02 0.03 -0.05 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.25 -0.38 0.57 -0.02 0.02 -0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.03 0.05 0.00 0.00 0.01 13 1 -0.01 0.01 -0.01 -0.15 0.22 -0.25 -0.02 0.03 -0.04 14 1 -0.02 -0.01 0.01 0.43 0.21 -0.32 0.04 0.02 -0.03 15 1 -0.01 0.01 0.01 0.03 -0.07 -0.03 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 52 53 54 A A A Frequencies -- 3145.0012 3161.8705 3836.4308 Red. masses -- 1.0947 1.1009 1.0683 Frc consts -- 6.3797 6.4845 9.2641 IR Inten -- 15.9051 10.7422 50.7843 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 -0.06 0.03 0.00 0.00 0.00 2 1 -0.04 0.03 0.09 0.09 -0.08 -0.22 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.08 0.39 0.01 0.00 0.00 0.00 4 1 -0.09 -0.05 0.01 0.75 0.39 -0.10 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 0.00 0.14 0.08 -0.02 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 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 -0.35 0.54 0.02 -0.02 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.04 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.20 -0.28 0.33 0.04 -0.06 0.07 0.00 0.00 0.00 14 1 -0.40 -0.20 0.29 -0.05 -0.02 0.03 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 -0.01 -0.01 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 0.34 0.64 0.69 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 -0.02 -0.04 -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 -- 1006.624251318.689381679.99962 X 0.99135 0.12703 0.03291 Y -0.12537 0.99094 -0.04826 Z -0.03874 0.04372 0.99829 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08604 0.06568 0.05156 Rotational constants (GHZ): 1.79286 1.36859 1.07425 1 imaginary frequencies ignored. Zero-point vibrational energy 419063.3 (Joules/Mol) 100.15852 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.96 177.52 193.68 246.22 291.01 (Kelvin) 325.70 345.24 394.49 399.87 485.38 580.00 615.14 754.74 843.77 860.67 1054.44 1110.54 1216.05 1308.62 1358.47 1414.82 1458.54 1491.55 1520.82 1569.00 1622.35 1647.95 1653.10 1686.40 1718.21 1833.08 1894.83 1913.80 1995.51 2012.04 2035.06 2036.40 2047.05 2138.48 2148.08 2151.27 2176.20 2306.86 4341.36 4361.59 4414.63 4465.78 4476.49 4505.13 4521.50 4524.95 4549.22 5519.76 Zero-point correction= 0.159613 (Hartree/Particle) Thermal correction to Energy= 0.169908 Thermal correction to Enthalpy= 0.170852 Thermal correction to Gibbs Free Energy= 0.123711 Sum of electronic and zero-point Energies= -497.658012 Sum of electronic and thermal Energies= -497.647717 Sum of electronic and thermal Enthalpies= -497.646772 Sum of electronic and thermal Free Energies= -497.693914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.619 37.439 99.218 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.191 Vibrational 104.841 31.477 28.036 Vibration 1 0.597 1.972 4.376 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.919 2.879 Vibration 4 0.626 1.878 2.423 Vibration 5 0.639 1.837 2.112 Vibration 6 0.650 1.801 1.908 Vibration 7 0.657 1.779 1.803 Vibration 8 0.677 1.721 1.570 Vibration 9 0.679 1.714 1.546 Vibration 10 0.718 1.601 1.225 Vibration 11 0.769 1.463 0.951 Vibration 12 0.789 1.410 0.867 Vibration 13 0.880 1.196 0.599 Vibration 14 0.944 1.061 0.474 Vibration 15 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.125091D-56 -56.902774 -131.023479 Total V=0 0.326472D+17 16.513846 38.024537 Vib (Bot) 0.189634D-70 -70.722083 -162.843614 Vib (Bot) 1 0.330174D+01 0.518743 1.194450 Vib (Bot) 2 0.165493D+01 0.218780 0.503760 Vib (Bot) 3 0.151265D+01 0.179738 0.413862 Vib (Bot) 4 0.117716D+01 0.070836 0.163106 Vib (Bot) 5 0.984964D+00 -0.006580 -0.015150 Vib (Bot) 6 0.871433D+00 -0.059766 -0.137617 Vib (Bot) 7 0.817187D+00 -0.087679 -0.201888 Vib (Bot) 8 0.703340D+00 -0.152834 -0.351914 Vib (Bot) 9 0.692530D+00 -0.159562 -0.367404 Vib (Bot) 10 0.551325D+00 -0.258592 -0.595431 Vib (Bot) 11 0.441125D+00 -0.355438 -0.818427 Vib (Bot) 12 0.408315D+00 -0.389005 -0.895718 Vib (Bot) 13 0.306413D+00 -0.513693 -1.182822 Vib (Bot) 14 0.258160D+00 -0.588111 -1.354176 Vib (Bot) 15 0.250081D+00 -0.601919 -1.385971 Vib (V=0) 0.494923D+03 2.694538 6.204402 Vib (V=0) 1 0.383939D+01 0.584262 1.345312 Vib (V=0) 2 0.222882D+01 0.348074 0.801470 Vib (V=0) 3 0.209314D+01 0.320799 0.738667 Vib (V=0) 4 0.177895D+01 0.250163 0.576022 Vib (V=0) 5 0.160461D+01 0.205368 0.472878 Vib (V=0) 6 0.150469D+01 0.177446 0.408585 Vib (V=0) 7 0.145802D+01 0.163762 0.377076 Vib (V=0) 8 0.136295D+01 0.134481 0.309654 Vib (V=0) 9 0.135416D+01 0.131671 0.303185 Vib (V=0) 10 0.124428D+01 0.094920 0.218561 Vib (V=0) 11 0.116678D+01 0.066988 0.154245 Vib (V=0) 12 0.114554D+01 0.059010 0.135875 Vib (V=0) 13 0.108642D+01 0.035998 0.082888 Vib (V=0) 14 0.106271D+01 0.026416 0.060826 Vib (V=0) 15 0.105905D+01 0.024918 0.057375 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.534572D+06 5.728006 13.189221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002875 0.000003344 -0.000006003 2 1 -0.000000986 0.000001129 -0.000000691 3 1 -0.000000226 0.000001288 -0.000001541 4 1 -0.000005284 -0.000003129 0.000002285 5 6 0.000004345 -0.000007627 -0.000012068 6 1 0.000000931 -0.000003144 0.000014549 7 6 -0.000002433 0.000005830 0.000003775 8 1 -0.000007004 0.000003553 0.000000374 9 6 0.000005732 -0.000021639 -0.000020381 10 1 -0.000004169 0.000007542 0.000007863 11 1 -0.000012701 0.000022004 0.000011459 12 6 0.000005429 0.000000189 0.000000674 13 1 -0.000002705 -0.000001201 -0.000002135 14 1 -0.000001820 -0.000000893 -0.000001592 15 1 -0.000000595 0.000000419 -0.000002512 16 8 0.000004906 0.000011045 0.000006029 17 8 -0.000001118 -0.000011723 -0.000000817 18 1 -0.000002101 0.000004323 0.000011023 19 8 0.000025997 -0.000004155 -0.000004035 20 8 -0.000009074 -0.000007158 -0.000006255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025997 RMS 0.000008063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052657 RMS 0.000011515 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 --- -0.18611 0.00125 0.00207 0.00426 0.00712 Eigenvalues --- 0.01063 0.01181 0.02652 0.03308 0.04119 Eigenvalues --- 0.04386 0.04544 0.04840 0.05643 0.05725 Eigenvalues --- 0.05904 0.06452 0.06860 0.07944 0.09867 Eigenvalues --- 0.12032 0.12185 0.12503 0.13576 0.14443 Eigenvalues --- 0.14781 0.15347 0.17149 0.18897 0.19396 Eigenvalues --- 0.20373 0.22313 0.25308 0.26057 0.28257 Eigenvalues --- 0.29300 0.30050 0.31939 0.32696 0.32836 Eigenvalues --- 0.33558 0.34245 0.34305 0.34472 0.34750 Eigenvalues --- 0.34938 0.34960 0.35168 0.35409 0.44876 Eigenvalues --- 0.52778 0.57381 0.70559 1.46586 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D26 1 0.94272 -0.16959 -0.09144 -0.07578 0.06274 D37 A28 D31 D35 D25 1 0.06227 -0.06128 0.05795 -0.05628 -0.05016 Angle between quadratic step and forces= 84.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062706 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 0.00000 0.00000 0.00000 0.00000 2.05942 R2 2.05704 0.00000 0.00000 0.00000 0.00000 2.05703 R3 2.05439 -0.00001 0.00000 -0.00003 -0.00003 2.05436 R4 2.86738 -0.00001 0.00000 -0.00002 -0.00002 2.86736 R5 2.05873 0.00000 0.00000 0.00001 0.00001 2.05874 R6 2.92947 -0.00001 0.00000 0.00000 0.00000 2.92947 R7 2.67707 -0.00002 0.00000 -0.00003 -0.00003 2.67704 R8 2.07201 0.00000 0.00000 0.00001 0.00001 2.07203 R9 2.84712 0.00000 0.00000 -0.00003 -0.00003 2.84709 R10 2.68359 -0.00001 0.00000 -0.00004 -0.00004 2.68355 R11 2.05444 0.00000 0.00000 -0.00001 -0.00001 2.05443 R12 2.83865 0.00000 0.00000 0.00000 0.00000 2.83866 R13 2.21970 0.00003 0.00000 -0.00022 -0.00022 2.21949 R14 2.05921 0.00000 0.00000 -0.00002 -0.00002 2.05919 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05731 R16 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R17 2.62553 -0.00001 0.00000 0.00004 0.00004 2.62557 R18 1.81853 -0.00001 0.00000 -0.00002 -0.00002 1.81851 R19 2.69384 0.00001 0.00000 0.00002 0.00002 2.69386 A1 1.89428 0.00000 0.00000 -0.00001 -0.00001 1.89428 A2 1.90084 0.00000 0.00000 0.00001 0.00001 1.90086 A3 1.91667 0.00000 0.00000 0.00001 0.00001 1.91667 A4 1.88599 0.00000 0.00000 -0.00001 -0.00001 1.88598 A5 1.91318 0.00000 0.00000 -0.00005 -0.00005 1.91313 A6 1.95178 0.00000 0.00000 0.00005 0.00005 1.95183 A7 1.91460 -0.00002 0.00000 -0.00013 -0.00013 1.91447 A8 1.97917 0.00001 0.00000 0.00015 0.00015 1.97932 A9 1.98296 0.00001 0.00000 0.00000 0.00000 1.98296 A10 1.88135 0.00001 0.00000 -0.00004 -0.00004 1.88132 A11 1.80637 0.00001 0.00000 0.00008 0.00008 1.80645 A12 1.88908 -0.00004 0.00000 -0.00008 -0.00008 1.88900 A13 1.88434 0.00001 0.00000 0.00010 0.00010 1.88445 A14 1.96341 -0.00003 0.00000 0.00000 0.00000 1.96341 A15 1.95187 0.00001 0.00000 -0.00011 -0.00011 1.95176 A16 1.93275 0.00001 0.00000 0.00006 0.00006 1.93281 A17 1.89948 0.00000 0.00000 0.00000 0.00000 1.89949 A18 1.83152 0.00000 0.00000 -0.00006 -0.00006 1.83146 A19 1.95859 0.00000 0.00000 0.00002 0.00002 1.95860 A20 2.06084 0.00000 0.00000 0.00003 0.00003 2.06087 A21 2.00826 0.00000 0.00000 -0.00006 -0.00006 2.00820 A22 1.95275 0.00000 0.00000 0.00002 0.00002 1.95277 A23 1.93923 0.00000 0.00000 -0.00002 -0.00002 1.93920 A24 1.92483 0.00000 0.00000 -0.00002 -0.00002 1.92481 A25 1.88909 0.00000 0.00000 0.00002 0.00002 1.88911 A26 1.87539 0.00000 0.00000 0.00002 0.00002 1.87541 A27 1.87982 0.00000 0.00000 -0.00001 -0.00001 1.87981 A28 1.90070 -0.00005 0.00000 0.00001 0.00001 1.90071 A29 1.75020 -0.00002 0.00000 0.00005 0.00005 1.75025 A30 1.89113 0.00000 0.00000 -0.00001 -0.00001 1.89112 A31 1.76307 0.00001 0.00000 0.00005 0.00005 1.76311 D1 -1.05272 0.00000 0.00000 -0.00045 -0.00045 -1.05317 D2 1.05162 0.00002 0.00000 -0.00049 -0.00049 1.05113 D3 -3.06479 -0.00001 0.00000 -0.00047 -0.00047 -3.06526 D4 1.02689 0.00000 0.00000 -0.00048 -0.00048 1.02640 D5 3.13123 0.00001 0.00000 -0.00052 -0.00052 3.13070 D6 -0.98518 -0.00001 0.00000 -0.00050 -0.00050 -0.98569 D7 3.11815 0.00000 0.00000 -0.00050 -0.00050 3.11765 D8 -1.06070 0.00001 0.00000 -0.00054 -0.00054 -1.06124 D9 1.10608 -0.00001 0.00000 -0.00052 -0.00052 1.10556 D10 -0.74588 0.00000 0.00000 -0.00058 -0.00058 -0.74647 D11 1.39201 0.00001 0.00000 -0.00044 -0.00044 1.39157 D12 -2.83506 0.00000 0.00000 -0.00059 -0.00059 -2.83565 D13 1.37716 0.00000 0.00000 -0.00068 -0.00068 1.37648 D14 -2.76814 0.00000 0.00000 -0.00053 -0.00053 -2.76867 D15 -0.71202 -0.00001 0.00000 -0.00069 -0.00069 -0.71271 D16 -2.96285 0.00001 0.00000 -0.00064 -0.00064 -2.96349 D17 -0.82496 0.00001 0.00000 -0.00049 -0.00049 -0.82545 D18 1.23115 0.00000 0.00000 -0.00065 -0.00065 1.23051 D19 -1.01870 -0.00001 0.00000 -0.00020 -0.00020 -1.01891 D20 -3.09389 -0.00001 0.00000 -0.00010 -0.00010 -3.09398 D21 1.19608 -0.00001 0.00000 -0.00006 -0.00006 1.19602 D22 2.14686 0.00000 0.00000 0.00104 0.00104 2.14790 D23 -1.73756 0.00000 0.00000 0.00100 0.00100 -1.73656 D24 -2.02597 0.00001 0.00000 0.00122 0.00122 -2.02475 D25 0.37280 0.00000 0.00000 0.00118 0.00118 0.37398 D26 0.02087 0.00001 0.00000 0.00122 0.00122 0.02208 D27 2.41963 0.00001 0.00000 0.00118 0.00118 2.42081 D28 1.14066 0.00002 0.00000 0.00041 0.00041 1.14107 D29 -0.93960 0.00000 0.00000 0.00035 0.00035 -0.93925 D30 -3.00901 -0.00001 0.00000 0.00031 0.00031 -3.00870 D31 0.88984 0.00000 0.00000 -0.00043 -0.00043 0.88941 D32 3.00349 0.00000 0.00000 -0.00040 -0.00040 3.00308 D33 -1.19652 0.00000 0.00000 -0.00045 -0.00045 -1.19697 D34 -3.01496 0.00000 0.00000 -0.00043 -0.00043 -3.01540 D35 -0.90131 0.00000 0.00000 -0.00041 -0.00041 -0.90173 D36 1.18186 0.00000 0.00000 -0.00046 -0.00046 1.18140 D37 -0.93190 0.00001 0.00000 0.00003 0.00003 -0.93187 D38 -2.10211 0.00000 0.00000 0.00002 0.00002 -2.10209 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-2.174316D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5502 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4166 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0965 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5066 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4201 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5022 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1746 -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) 1.0943 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4255 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5344 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9104 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8169 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0591 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.617 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.8288 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6987 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.3984 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.615 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.7935 -DE/DX = 0.0 ! ! A11 A(6,5,16) 103.4972 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.2363 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9649 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.4952 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.8337 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7385 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.8324 -DE/DX = 0.0 ! ! A18 A(9,7,19) 104.9385 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.2187 -DE/DX = 0.0 ! ! A20 A(7,9,12) 118.0775 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.0647 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.8842 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1094 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.2847 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.237 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4519 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.7057 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.9019 -DE/DX = -0.0001 ! ! A29 A(11,17,16) 100.2791 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.3537 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.0163 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.3164 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.2532 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -175.5997 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.8363 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.406 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -56.4469 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.6568 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.7735 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 63.3736 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -42.7359 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 79.7561 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -162.4371 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 78.9055 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -158.6025 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -40.7958 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -169.7588 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -47.2668 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 70.5399 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -58.3674 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.2666 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 68.5303 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 123.0059 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -99.5549 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -116.0793 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 21.3599 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) 1.1955 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 138.6347 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 65.355 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -53.835 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -172.4038 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 50.984 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 172.0872 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -68.5558 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -172.7447 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -51.6414 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 67.7155 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) -53.3941 -DE/DX = 0.0 ! ! 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 2 days 19 hours 37 minutes 49.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 18:56:07 2017.