Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224512/Gau-19318.inp" -scrdir="/scratch/7224512/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 19329. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-14-ts131.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 -0.43233 0.04331 2.00039 1 -1.27774 0.47501 2.54551 1 -0.38842 -1.02955 2.20998 1 0.48926 0.51108 2.37285 6 -0.59959 0.24653 0.514 1 -1.61732 -0.54151 0.06562 6 0.31999 -0.55558 -0.45833 1 0.19538 -0.13185 -1.46041 6 1.7963 -0.68311 -0.09109 1 2.23305 -1.43448 -0.76178 1 1.89049 -1.08025 0.92644 6 2.56346 0.6394 -0.2275 1 2.17649 1.40976 0.44906 1 3.62318 0.4902 0.00698 1 2.4984 1.0337 -1.24855 8 -0.76678 1.60004 0.29016 8 -1.01085 1.86296 -1.12396 1 -1.9134 2.2297 -1.07001 8 -0.27361 -1.85906 -0.40948 8 -1.67331 -1.61333 -0.56428 Add virtual bond connecting atoms C5 and H6 Dist= 2.58D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.094 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.363 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5603 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.382 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2445 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0951 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5266 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4331 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.535 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0959 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0965 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4589 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9757 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4295 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.805 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1273 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5911 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5988 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.9723 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.683 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.1967 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.628 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.7421 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.4367 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 114.9996 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 118.284 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.2699 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 107.7141 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 117.5797 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 101.6671 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 111.2525 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.6328 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 108.4436 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.1541 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.67 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.9518 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.5537 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.6681 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.5879 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.9818 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.3085 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.2806 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.768 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.5277 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.7985 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 110.7151 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 99.7234 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.2129 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -70.1298 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -166.7377 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.408 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 49.4271 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -47.1809 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 174.9648 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 169.4028 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 72.7948 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -65.0595 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) -103.5046 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 15.6149 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) 135.2715 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -168.7137 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) -42.1195 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) 76.0653 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 81.3275 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -152.0783 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -33.8935 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -35.245 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) 91.3492 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) -150.466 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) -176.7789 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) -54.7658 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) 45.1986 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 11.156 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 168.7003 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) 53.4233 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -70.4197 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -66.4465 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 178.2765 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 54.4335 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) 54.1997 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -61.0773 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 175.0797 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 46.9872 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -66.8114 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 171.5433 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.2449 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -177.7362 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -58.1373 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.3154 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.2965 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.3024 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.0915 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.9273 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.5263 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 116.4974 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -34.6164 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 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 -0.432331 0.043306 2.000392 2 1 0 -1.277741 0.475006 2.545514 3 1 0 -0.388415 -1.029550 2.209976 4 1 0 0.489262 0.511082 2.372853 5 6 0 -0.599586 0.246530 0.513998 6 1 0 -1.617322 -0.541509 0.065623 7 6 0 0.319990 -0.555580 -0.458325 8 1 0 0.195382 -0.131850 -1.460408 9 6 0 1.796300 -0.683110 -0.091090 10 1 0 2.233051 -1.434484 -0.761781 11 1 0 1.890491 -1.080251 0.926437 12 6 0 2.563459 0.639402 -0.227502 13 1 0 2.176492 1.409756 0.449061 14 1 0 3.623181 0.490198 0.006979 15 1 0 2.498405 1.033702 -1.248548 16 8 0 -0.766779 1.600042 0.290160 17 8 0 -1.010851 1.862962 -1.123963 18 1 0 -1.913399 2.229702 -1.070010 19 8 0 -0.273610 -1.859060 -0.409479 20 8 0 -1.673306 -1.613331 -0.564284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094642 0.000000 3 H 1.094017 1.779656 0.000000 4 H 1.098579 1.775785 1.780560 0.000000 5 C 1.509517 2.153869 2.132912 2.170465 0.000000 6 H 2.342977 2.701569 2.519255 3.296810 1.363023 7 C 2.640065 3.554983 2.801128 3.030180 1.560260 8 H 3.521625 4.311122 3.823402 3.897899 2.161810 9 C 3.141460 4.212201 3.191850 3.034050 2.640195 10 H 4.113116 5.187486 3.983390 4.080681 3.532315 11 H 2.794863 3.883031 2.616000 2.566691 2.851480 12 C 3.780688 4.740407 4.176154 3.328754 3.272465 13 H 3.328629 4.147360 3.953452 2.712072 3.010635 14 H 4.540989 5.519368 4.822420 3.926735 4.260071 15 H 4.486169 5.382037 4.955010 4.174246 3.650172 16 O 2.336702 2.571655 3.277744 2.664786 1.382046 17 O 3.661615 3.932266 4.457488 4.038024 2.337714 18 H 4.049847 4.068788 4.868943 4.536490 2.857999 19 O 3.074356 3.897195 2.750057 3.733754 2.322193 20 O 3.295759 3.766758 3.112598 4.220972 2.403050 6 7 8 9 10 6 H 0.000000 7 C 2.006962 0.000000 8 H 2.404680 1.095100 0.000000 9 C 3.420150 1.526636 2.177581 0.000000 10 H 4.038239 2.127054 2.517346 1.097789 0.000000 11 H 3.651848 2.158546 3.077318 1.096337 1.758667 12 C 4.354240 2.552335 2.778970 1.534985 2.166939 13 H 4.283396 2.851753 3.153953 2.194629 3.091769 14 H 5.341416 3.495888 3.780208 2.173422 2.495567 15 H 4.598646 2.809940 2.589848 2.186345 2.529683 16 O 2.315185 2.527450 2.643803 3.453623 4.394759 17 O 2.750346 2.839640 2.355306 3.928028 4.639744 18 H 3.009474 3.622151 3.190031 4.817118 5.542049 19 O 1.940934 1.433111 2.075490 2.401824 2.566658 20 O 1.244476 2.259047 2.547512 3.623174 3.915433 11 12 13 14 15 11 H 0.000000 12 C 2.177537 0.000000 13 H 2.551435 1.095868 0.000000 14 H 2.512753 1.095561 1.770292 0.000000 15 H 3.093367 1.096467 1.768310 1.771120 0.000000 16 O 3.827519 3.504467 2.953693 4.536926 3.653736 17 O 4.613505 3.882838 3.583149 4.963644 3.608056 18 H 5.423206 4.825052 4.439268 5.902499 4.574528 19 O 2.659802 3.784757 4.174356 4.569183 4.093431 20 O 3.899625 4.810240 4.998687 5.727473 4.987802 16 17 18 19 20 16 O 0.000000 17 O 1.458918 0.000000 18 H 1.887133 0.975706 0.000000 19 O 3.563439 3.861018 4.454569 0.000000 20 O 3.446394 3.582834 3.883594 1.429509 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 -0.432331 0.043306 2.000392 2 1 0 -1.277741 0.475006 2.545514 3 1 0 -0.388415 -1.029550 2.209976 4 1 0 0.489262 0.511082 2.372853 5 6 0 -0.599586 0.246530 0.513998 6 1 0 -1.617322 -0.541509 0.065623 7 6 0 0.319990 -0.555580 -0.458325 8 1 0 0.195382 -0.131850 -1.460408 9 6 0 1.796300 -0.683110 -0.091090 10 1 0 2.233051 -1.434483 -0.761781 11 1 0 1.890491 -1.080251 0.926437 12 6 0 2.563459 0.639403 -0.227502 13 1 0 2.176492 1.409756 0.449061 14 1 0 3.623181 0.490199 0.006979 15 1 0 2.498405 1.033703 -1.248548 16 8 0 -0.766779 1.600042 0.290160 17 8 0 -1.010852 1.862962 -1.123963 18 1 0 -1.913400 2.229702 -1.070010 19 8 0 -0.273610 -1.859060 -0.409479 20 8 0 -1.673306 -1.613331 -0.564284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5365264 1.4636540 1.0989929 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 509.9505973131 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 = 509.9381421957 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.811852659 A.U. after 20 cycles NFock= 20 Conv=0.40D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.86730258D+02 **** Warning!!: The largest beta MO coefficient is 0.86530305D+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= 1.75D-01 9.17D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-02 4.09D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.25D-04 7.20D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-05 5.64D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.78D-07 6.02D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.66D-09 5.81D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.37D-11 6.77D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 8.04D-13 7.69D-08. 16 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.28D-14 9.88D-09. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-14 1.11D-08. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 6.78D-09. 4 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.20D-15 5.80D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.77D-15 4.08D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 7.46D-15 4.53D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-15 3.19D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 6.39D-15 3.23D-09. 4 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-14 5.56D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 8.15D-15 3.79D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-14 1.04D-08. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 8.18D-15 5.43D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-14 6.45D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 7.29D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 526 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 -- -19.36292 -19.34014 -19.31105 -19.29899 -10.38149 Alpha occ. eigenvalues -- -10.35683 -10.30421 -10.30018 -10.28757 -1.26285 Alpha occ. eigenvalues -- -1.22148 -1.06342 -0.98093 -0.89278 -0.86318 Alpha occ. eigenvalues -- -0.79310 -0.73190 -0.68423 -0.64188 -0.63054 Alpha occ. eigenvalues -- -0.60177 -0.57141 -0.54918 -0.54569 -0.51907 Alpha occ. eigenvalues -- -0.51412 -0.49793 -0.48557 -0.47407 -0.46572 Alpha occ. eigenvalues -- -0.45602 -0.44301 -0.42240 -0.41652 -0.40680 Alpha occ. eigenvalues -- -0.33591 -0.30619 Alpha virt. eigenvalues -- 0.02580 0.03028 0.03478 0.04493 0.05093 Alpha virt. eigenvalues -- 0.05319 0.05992 0.06133 0.06397 0.07036 Alpha virt. eigenvalues -- 0.07835 0.08234 0.09694 0.10625 0.11152 Alpha virt. eigenvalues -- 0.11437 0.11753 0.12052 0.12401 0.13001 Alpha virt. eigenvalues -- 0.13121 0.13802 0.13915 0.14753 0.15220 Alpha virt. eigenvalues -- 0.15532 0.16111 0.16611 0.16948 0.17487 Alpha virt. eigenvalues -- 0.17886 0.18394 0.18653 0.19401 0.20159 Alpha virt. eigenvalues -- 0.20311 0.21424 0.22358 0.22620 0.22922 Alpha virt. eigenvalues -- 0.23924 0.24082 0.25025 0.25292 0.25390 Alpha virt. eigenvalues -- 0.26658 0.26803 0.27097 0.27561 0.28223 Alpha virt. eigenvalues -- 0.28521 0.28785 0.29397 0.29606 0.29809 Alpha virt. eigenvalues -- 0.30684 0.31234 0.32174 0.32739 0.33159 Alpha virt. eigenvalues -- 0.33505 0.34172 0.34483 0.34796 0.35363 Alpha virt. eigenvalues -- 0.35998 0.36492 0.37314 0.37772 0.37938 Alpha virt. eigenvalues -- 0.38404 0.38860 0.39292 0.39368 0.40045 Alpha virt. eigenvalues -- 0.40425 0.40663 0.41198 0.41238 0.41580 Alpha virt. eigenvalues -- 0.42092 0.43293 0.43803 0.44250 0.45095 Alpha virt. eigenvalues -- 0.45245 0.45828 0.46342 0.47169 0.47371 Alpha virt. eigenvalues -- 0.47608 0.48203 0.49496 0.49785 0.50470 Alpha virt. eigenvalues -- 0.50892 0.51538 0.52138 0.52805 0.53153 Alpha virt. eigenvalues -- 0.53857 0.54043 0.54814 0.55040 0.55367 Alpha virt. eigenvalues -- 0.56085 0.57087 0.57304 0.58118 0.58486 Alpha virt. eigenvalues -- 0.58936 0.59881 0.60411 0.61038 0.62359 Alpha virt. eigenvalues -- 0.62984 0.63592 0.64367 0.64439 0.65439 Alpha virt. eigenvalues -- 0.66158 0.66764 0.67610 0.68112 0.69139 Alpha virt. eigenvalues -- 0.70071 0.70438 0.71153 0.72477 0.73196 Alpha virt. eigenvalues -- 0.74049 0.74116 0.74862 0.75578 0.76293 Alpha virt. eigenvalues -- 0.76616 0.78062 0.78316 0.78957 0.80268 Alpha virt. eigenvalues -- 0.80700 0.81255 0.81881 0.82303 0.82516 Alpha virt. eigenvalues -- 0.83689 0.84560 0.84917 0.85778 0.86277 Alpha virt. eigenvalues -- 0.86558 0.87244 0.87440 0.88019 0.88893 Alpha virt. eigenvalues -- 0.89079 0.89543 0.91039 0.91492 0.92639 Alpha virt. eigenvalues -- 0.92859 0.93323 0.94218 0.94849 0.96017 Alpha virt. eigenvalues -- 0.96427 0.97057 0.98383 0.98675 0.99067 Alpha virt. eigenvalues -- 0.99376 1.00195 1.00963 1.01457 1.01830 Alpha virt. eigenvalues -- 1.02500 1.03072 1.03452 1.03943 1.04391 Alpha virt. eigenvalues -- 1.04989 1.05946 1.07276 1.08187 1.08394 Alpha virt. eigenvalues -- 1.09240 1.09859 1.10318 1.11429 1.12265 Alpha virt. eigenvalues -- 1.12429 1.13778 1.13975 1.15007 1.15389 Alpha virt. eigenvalues -- 1.16376 1.16959 1.17523 1.18152 1.18529 Alpha virt. eigenvalues -- 1.18697 1.20634 1.21323 1.21990 1.22519 Alpha virt. eigenvalues -- 1.23068 1.23397 1.23838 1.24799 1.24815 Alpha virt. eigenvalues -- 1.26135 1.26905 1.28235 1.29336 1.30207 Alpha virt. eigenvalues -- 1.31575 1.32680 1.33303 1.33356 1.35116 Alpha virt. eigenvalues -- 1.35238 1.36139 1.36682 1.37386 1.38128 Alpha virt. eigenvalues -- 1.40001 1.40268 1.41700 1.42005 1.42861 Alpha virt. eigenvalues -- 1.43675 1.45076 1.45578 1.45961 1.46835 Alpha virt. eigenvalues -- 1.47989 1.48237 1.48969 1.49810 1.49933 Alpha virt. eigenvalues -- 1.51129 1.51754 1.52743 1.53129 1.53381 Alpha virt. eigenvalues -- 1.54800 1.56100 1.57273 1.57663 1.58070 Alpha virt. eigenvalues -- 1.58967 1.59461 1.59936 1.60146 1.60733 Alpha virt. eigenvalues -- 1.61341 1.62372 1.63554 1.63635 1.64597 Alpha virt. eigenvalues -- 1.65780 1.66076 1.67063 1.67206 1.68546 Alpha virt. eigenvalues -- 1.69504 1.70025 1.70151 1.70941 1.72878 Alpha virt. eigenvalues -- 1.74381 1.74697 1.75713 1.76100 1.77345 Alpha virt. eigenvalues -- 1.77756 1.78245 1.79175 1.80442 1.81714 Alpha virt. eigenvalues -- 1.82208 1.82695 1.83335 1.84904 1.86329 Alpha virt. eigenvalues -- 1.87025 1.87382 1.88312 1.89237 1.90057 Alpha virt. eigenvalues -- 1.91136 1.91261 1.92976 1.94083 1.94940 Alpha virt. eigenvalues -- 1.95794 1.96950 1.98194 1.98933 2.00454 Alpha virt. eigenvalues -- 2.00898 2.02883 2.03224 2.03886 2.05319 Alpha virt. eigenvalues -- 2.07354 2.07451 2.10237 2.10423 2.11447 Alpha virt. eigenvalues -- 2.12061 2.13395 2.14141 2.14734 2.15848 Alpha virt. eigenvalues -- 2.16916 2.18370 2.19229 2.19710 2.21107 Alpha virt. eigenvalues -- 2.22544 2.23230 2.24023 2.26413 2.26604 Alpha virt. eigenvalues -- 2.27568 2.28616 2.29293 2.30468 2.31575 Alpha virt. eigenvalues -- 2.31738 2.33536 2.35814 2.36669 2.37202 Alpha virt. eigenvalues -- 2.38386 2.40039 2.40338 2.42351 2.44209 Alpha virt. eigenvalues -- 2.44601 2.45575 2.47417 2.49510 2.51220 Alpha virt. eigenvalues -- 2.52169 2.53528 2.54891 2.57219 2.58341 Alpha virt. eigenvalues -- 2.59269 2.62826 2.63516 2.64948 2.66486 Alpha virt. eigenvalues -- 2.69374 2.70565 2.71645 2.72287 2.74039 Alpha virt. eigenvalues -- 2.74724 2.77090 2.78061 2.81469 2.83188 Alpha virt. eigenvalues -- 2.85520 2.86268 2.86776 2.90412 2.91715 Alpha virt. eigenvalues -- 2.94819 2.96267 2.98396 3.00288 3.02000 Alpha virt. eigenvalues -- 3.05615 3.07794 3.08110 3.10710 3.12373 Alpha virt. eigenvalues -- 3.12789 3.15505 3.17327 3.20044 3.21497 Alpha virt. eigenvalues -- 3.21799 3.23772 3.25607 3.27210 3.27886 Alpha virt. eigenvalues -- 3.29046 3.30323 3.32692 3.34359 3.35885 Alpha virt. eigenvalues -- 3.37441 3.38432 3.39648 3.42237 3.42365 Alpha virt. eigenvalues -- 3.42858 3.44044 3.46627 3.46874 3.47903 Alpha virt. eigenvalues -- 3.49219 3.50296 3.52299 3.53344 3.54495 Alpha virt. eigenvalues -- 3.56784 3.58578 3.59583 3.59909 3.61681 Alpha virt. eigenvalues -- 3.62391 3.64022 3.65183 3.66219 3.66811 Alpha virt. eigenvalues -- 3.68162 3.69058 3.70530 3.72021 3.72756 Alpha virt. eigenvalues -- 3.75028 3.75406 3.77408 3.78371 3.79202 Alpha virt. eigenvalues -- 3.79587 3.80435 3.82126 3.84443 3.84843 Alpha virt. eigenvalues -- 3.86288 3.89196 3.89362 3.90792 3.93769 Alpha virt. eigenvalues -- 3.94411 3.95383 3.96679 3.97622 3.99096 Alpha virt. eigenvalues -- 4.00183 4.01287 4.02136 4.03441 4.05554 Alpha virt. eigenvalues -- 4.05782 4.07280 4.08180 4.08889 4.10019 Alpha virt. eigenvalues -- 4.12314 4.12971 4.15362 4.16923 4.17426 Alpha virt. eigenvalues -- 4.20608 4.21581 4.22442 4.23438 4.25131 Alpha virt. eigenvalues -- 4.26352 4.27559 4.29481 4.31209 4.32540 Alpha virt. eigenvalues -- 4.34139 4.36177 4.37937 4.39422 4.40081 Alpha virt. eigenvalues -- 4.41847 4.43058 4.45017 4.45521 4.46718 Alpha virt. eigenvalues -- 4.48430 4.51427 4.52623 4.53706 4.55708 Alpha virt. eigenvalues -- 4.57577 4.58356 4.60143 4.60948 4.61870 Alpha virt. eigenvalues -- 4.62653 4.64255 4.65502 4.67038 4.69928 Alpha virt. eigenvalues -- 4.70432 4.71590 4.73753 4.75258 4.77203 Alpha virt. eigenvalues -- 4.79310 4.81264 4.81978 4.84864 4.86985 Alpha virt. eigenvalues -- 4.88192 4.88442 4.91852 4.93031 4.95083 Alpha virt. eigenvalues -- 4.95415 4.96264 4.97581 4.99154 5.01749 Alpha virt. eigenvalues -- 5.02637 5.03711 5.05315 5.06319 5.08008 Alpha virt. eigenvalues -- 5.09743 5.11670 5.13239 5.15357 5.16977 Alpha virt. eigenvalues -- 5.19000 5.19891 5.22533 5.23870 5.24714 Alpha virt. eigenvalues -- 5.25411 5.28208 5.29874 5.31470 5.34774 Alpha virt. eigenvalues -- 5.37129 5.39044 5.40891 5.42677 5.45792 Alpha virt. eigenvalues -- 5.47296 5.47581 5.50567 5.51094 5.57053 Alpha virt. eigenvalues -- 5.60331 5.62609 5.63519 5.68034 5.70508 Alpha virt. eigenvalues -- 5.73854 5.77829 5.79030 5.83368 5.87600 Alpha virt. eigenvalues -- 5.88639 5.90787 5.92724 5.95762 5.99507 Alpha virt. eigenvalues -- 6.01905 6.03786 6.05766 6.09096 6.13486 Alpha virt. eigenvalues -- 6.17699 6.20705 6.25937 6.27712 6.29931 Alpha virt. eigenvalues -- 6.33096 6.40510 6.46406 6.50261 6.51483 Alpha virt. eigenvalues -- 6.52423 6.53850 6.56951 6.59106 6.60415 Alpha virt. eigenvalues -- 6.63827 6.65290 6.65990 6.69143 6.70514 Alpha virt. eigenvalues -- 6.71915 6.73115 6.75607 6.79517 6.81863 Alpha virt. eigenvalues -- 6.84647 6.86666 6.91425 6.91736 6.94306 Alpha virt. eigenvalues -- 6.95185 6.97897 6.99989 7.02656 7.04740 Alpha virt. eigenvalues -- 7.06316 7.07418 7.10533 7.16033 7.17888 Alpha virt. eigenvalues -- 7.19401 7.26535 7.29842 7.33718 7.44506 Alpha virt. eigenvalues -- 7.46514 7.52582 7.57075 7.61605 7.67101 Alpha virt. eigenvalues -- 7.79979 7.90648 7.95988 8.12561 8.31471 Alpha virt. eigenvalues -- 8.37723 13.97048 14.70130 15.06443 15.47152 Alpha virt. eigenvalues -- 16.95650 17.13370 17.88160 18.47878 18.95696 Beta occ. eigenvalues -- -19.35951 -19.34010 -19.31018 -19.28871 -10.37458 Beta occ. eigenvalues -- -10.35655 -10.30444 -10.29998 -10.28758 -1.25744 Beta occ. eigenvalues -- -1.21074 -1.05822 -0.96386 -0.88584 -0.85739 Beta occ. eigenvalues -- -0.78787 -0.72634 -0.67890 -0.62874 -0.62324 Beta occ. eigenvalues -- -0.58973 -0.56369 -0.54402 -0.54107 -0.51452 Beta occ. eigenvalues -- -0.49899 -0.49542 -0.48130 -0.46469 -0.45866 Beta occ. eigenvalues -- -0.45065 -0.43915 -0.41497 -0.40202 -0.38969 Beta occ. eigenvalues -- -0.32112 Beta virt. eigenvalues -- -0.04892 0.02672 0.03145 0.03535 0.04561 Beta virt. eigenvalues -- 0.05171 0.05443 0.06122 0.06218 0.06521 Beta virt. eigenvalues -- 0.07155 0.07879 0.08348 0.09793 0.10728 Beta virt. eigenvalues -- 0.11330 0.11541 0.11810 0.12110 0.12568 Beta virt. eigenvalues -- 0.13070 0.13417 0.13901 0.13996 0.14864 Beta virt. eigenvalues -- 0.15260 0.15590 0.16262 0.16647 0.17003 Beta virt. eigenvalues -- 0.17541 0.18042 0.18468 0.18784 0.19656 Beta virt. eigenvalues -- 0.20355 0.20475 0.21565 0.22452 0.22866 Beta virt. eigenvalues -- 0.22998 0.24159 0.24444 0.25189 0.25544 Beta virt. eigenvalues -- 0.25695 0.26841 0.27061 0.27237 0.27753 Beta virt. eigenvalues -- 0.28339 0.28706 0.29192 0.29480 0.29798 Beta virt. eigenvalues -- 0.29974 0.30918 0.31368 0.32263 0.32846 Beta virt. eigenvalues -- 0.33254 0.33596 0.34271 0.34751 0.34873 Beta virt. eigenvalues -- 0.35483 0.36096 0.36795 0.37528 0.37867 Beta virt. eigenvalues -- 0.38040 0.38482 0.39051 0.39447 0.39658 Beta virt. eigenvalues -- 0.40156 0.40529 0.41000 0.41290 0.41394 Beta virt. eigenvalues -- 0.41713 0.42192 0.43432 0.43890 0.44374 Beta virt. eigenvalues -- 0.45276 0.45526 0.45904 0.46483 0.47306 Beta virt. eigenvalues -- 0.47430 0.47691 0.48380 0.49570 0.49857 Beta virt. eigenvalues -- 0.50660 0.50994 0.51614 0.52320 0.52881 Beta virt. eigenvalues -- 0.53215 0.54021 0.54212 0.54872 0.55109 Beta virt. eigenvalues -- 0.55559 0.56146 0.57207 0.57368 0.58225 Beta virt. eigenvalues -- 0.58611 0.59093 0.60007 0.60459 0.61151 Beta virt. eigenvalues -- 0.62417 0.63113 0.63780 0.64449 0.64510 Beta virt. eigenvalues -- 0.65577 0.66212 0.66870 0.67709 0.68166 Beta virt. eigenvalues -- 0.69184 0.70140 0.70497 0.71247 0.72572 Beta virt. eigenvalues -- 0.73351 0.74171 0.74216 0.74937 0.75726 Beta virt. eigenvalues -- 0.76364 0.76743 0.78191 0.78436 0.79059 Beta virt. eigenvalues -- 0.80385 0.80760 0.81385 0.81973 0.82366 Beta virt. eigenvalues -- 0.82584 0.83754 0.84649 0.84985 0.85834 Beta virt. eigenvalues -- 0.86370 0.86698 0.87322 0.87520 0.88136 Beta virt. eigenvalues -- 0.88979 0.89173 0.89632 0.91167 0.91589 Beta virt. eigenvalues -- 0.92686 0.92922 0.93421 0.94464 0.94959 Beta virt. eigenvalues -- 0.96155 0.96614 0.97103 0.98506 0.98769 Beta virt. eigenvalues -- 0.99286 0.99466 1.00392 1.01010 1.01523 Beta virt. eigenvalues -- 1.01949 1.02568 1.03139 1.03483 1.04059 Beta virt. eigenvalues -- 1.04458 1.05084 1.06054 1.07464 1.08366 Beta virt. eigenvalues -- 1.08491 1.09336 1.09915 1.10448 1.11483 Beta virt. eigenvalues -- 1.12349 1.12489 1.13833 1.14057 1.15068 Beta virt. eigenvalues -- 1.15563 1.16433 1.17101 1.17596 1.18241 Beta virt. eigenvalues -- 1.18549 1.18809 1.20666 1.21366 1.22036 Beta virt. eigenvalues -- 1.22617 1.23146 1.23434 1.24029 1.24861 Beta virt. eigenvalues -- 1.24932 1.26205 1.26986 1.28280 1.29494 Beta virt. eigenvalues -- 1.30364 1.31686 1.32761 1.33409 1.33433 Beta virt. eigenvalues -- 1.35239 1.35395 1.36253 1.36744 1.37499 Beta virt. eigenvalues -- 1.38246 1.40071 1.40386 1.41831 1.42089 Beta virt. eigenvalues -- 1.42922 1.43749 1.45138 1.45763 1.46002 Beta virt. eigenvalues -- 1.46963 1.48046 1.48405 1.49077 1.49879 Beta virt. eigenvalues -- 1.50032 1.51241 1.51877 1.52905 1.53213 Beta virt. eigenvalues -- 1.53476 1.55070 1.56210 1.57385 1.57880 Beta virt. eigenvalues -- 1.58191 1.59088 1.59548 1.60107 1.60256 Beta virt. eigenvalues -- 1.60897 1.61426 1.62439 1.63623 1.63801 Beta virt. eigenvalues -- 1.64741 1.65935 1.66323 1.67309 1.67399 Beta virt. eigenvalues -- 1.68682 1.69621 1.70104 1.70274 1.71034 Beta virt. eigenvalues -- 1.72978 1.74510 1.74984 1.75854 1.76316 Beta virt. eigenvalues -- 1.77528 1.77902 1.78469 1.79458 1.80509 Beta virt. eigenvalues -- 1.81809 1.82343 1.82988 1.83559 1.85240 Beta virt. eigenvalues -- 1.86412 1.87096 1.87587 1.88415 1.89416 Beta virt. eigenvalues -- 1.90281 1.91240 1.91447 1.93124 1.94170 Beta virt. eigenvalues -- 1.95369 1.95895 1.97127 1.98301 1.99040 Beta virt. eigenvalues -- 2.00564 2.01108 2.03131 2.03443 2.04084 Beta virt. eigenvalues -- 2.05491 2.07488 2.07615 2.10403 2.10538 Beta virt. eigenvalues -- 2.11597 2.12221 2.13498 2.14307 2.14931 Beta virt. eigenvalues -- 2.16009 2.17001 2.18484 2.19339 2.19906 Beta virt. eigenvalues -- 2.21284 2.22994 2.23329 2.24181 2.26603 Beta virt. eigenvalues -- 2.26714 2.27839 2.29090 2.29581 2.30753 Beta virt. eigenvalues -- 2.31785 2.31922 2.33809 2.36273 2.36900 Beta virt. eigenvalues -- 2.37424 2.38546 2.40432 2.40587 2.42560 Beta virt. eigenvalues -- 2.44481 2.44793 2.45915 2.47651 2.49822 Beta virt. eigenvalues -- 2.51520 2.52502 2.53839 2.55087 2.57487 Beta virt. eigenvalues -- 2.58639 2.59522 2.63193 2.63824 2.65271 Beta virt. eigenvalues -- 2.66703 2.69634 2.70791 2.71986 2.72466 Beta virt. eigenvalues -- 2.74344 2.74917 2.77426 2.78369 2.81652 Beta virt. eigenvalues -- 2.83419 2.85814 2.86535 2.86988 2.90917 Beta virt. eigenvalues -- 2.92043 2.95070 2.96586 2.98850 3.00755 Beta virt. eigenvalues -- 3.02329 3.05952 3.08090 3.08369 3.10949 Beta virt. eigenvalues -- 3.12564 3.13088 3.15813 3.17561 3.20330 Beta virt. eigenvalues -- 3.21797 3.22102 3.24058 3.25798 3.27529 Beta virt. eigenvalues -- 3.28099 3.29334 3.30742 3.32995 3.34640 Beta virt. eigenvalues -- 3.36020 3.37574 3.38904 3.40353 3.42416 Beta virt. eigenvalues -- 3.42598 3.43212 3.44269 3.46876 3.47454 Beta virt. eigenvalues -- 3.48092 3.49386 3.50656 3.52508 3.53664 Beta virt. eigenvalues -- 3.54685 3.57054 3.58730 3.59946 3.60182 Beta virt. eigenvalues -- 3.62016 3.62562 3.64221 3.65554 3.66488 Beta virt. eigenvalues -- 3.67034 3.68368 3.69239 3.70718 3.72287 Beta virt. eigenvalues -- 3.72909 3.75227 3.75558 3.77613 3.78565 Beta virt. eigenvalues -- 3.79456 3.79803 3.80566 3.82570 3.84917 Beta virt. eigenvalues -- 3.85402 3.86570 3.89424 3.89806 3.91226 Beta virt. eigenvalues -- 3.94038 3.94723 3.95521 3.97018 3.98080 Beta virt. eigenvalues -- 3.99294 4.00585 4.01611 4.02351 4.03562 Beta virt. eigenvalues -- 4.05745 4.06153 4.08175 4.08437 4.09054 Beta virt. eigenvalues -- 4.10254 4.12521 4.13455 4.15519 4.17138 Beta virt. eigenvalues -- 4.17849 4.20892 4.21768 4.22659 4.23884 Beta virt. eigenvalues -- 4.25607 4.26849 4.27755 4.29753 4.31468 Beta virt. eigenvalues -- 4.32864 4.34899 4.36451 4.38126 4.39784 Beta virt. eigenvalues -- 4.40473 4.42150 4.43470 4.45134 4.45735 Beta virt. eigenvalues -- 4.46896 4.48673 4.51808 4.53017 4.53921 Beta virt. eigenvalues -- 4.55947 4.57776 4.58530 4.60367 4.61236 Beta virt. eigenvalues -- 4.62123 4.62889 4.64501 4.65702 4.67172 Beta virt. eigenvalues -- 4.70129 4.70601 4.71815 4.73920 4.75447 Beta virt. eigenvalues -- 4.77317 4.79503 4.81523 4.82386 4.85157 Beta virt. eigenvalues -- 4.87148 4.88460 4.88642 4.92030 4.93199 Beta virt. eigenvalues -- 4.95207 4.95566 4.96611 4.97806 4.99401 Beta virt. eigenvalues -- 5.01919 5.02750 5.03927 5.05509 5.06592 Beta virt. eigenvalues -- 5.08166 5.09899 5.11774 5.13474 5.15479 Beta virt. eigenvalues -- 5.17102 5.19082 5.20144 5.22794 5.24041 Beta virt. eigenvalues -- 5.24862 5.25621 5.28375 5.30124 5.31637 Beta virt. eigenvalues -- 5.34906 5.37283 5.39219 5.41027 5.42795 Beta virt. eigenvalues -- 5.46059 5.47432 5.47830 5.50670 5.51236 Beta virt. eigenvalues -- 5.57118 5.60997 5.62792 5.63791 5.68187 Beta virt. eigenvalues -- 5.70671 5.74174 5.78026 5.79232 5.84411 Beta virt. eigenvalues -- 5.87713 5.88701 5.90950 5.92891 5.95802 Beta virt. eigenvalues -- 5.99697 6.02219 6.03921 6.05988 6.09315 Beta virt. eigenvalues -- 6.13975 6.18638 6.21321 6.26165 6.28196 Beta virt. eigenvalues -- 6.30366 6.33361 6.40672 6.47180 6.50405 Beta virt. eigenvalues -- 6.51574 6.52691 6.54068 6.57795 6.59310 Beta virt. eigenvalues -- 6.61178 6.64333 6.66375 6.66846 6.69317 Beta virt. eigenvalues -- 6.71011 6.72859 6.73833 6.76015 6.79912 Beta virt. eigenvalues -- 6.82669 6.84981 6.87046 6.91829 6.92091 Beta virt. eigenvalues -- 6.94829 6.95873 6.98258 7.01296 7.03883 Beta virt. eigenvalues -- 7.06038 7.07186 7.07864 7.11699 7.16836 Beta virt. eigenvalues -- 7.18740 7.20594 7.27168 7.31070 7.34941 Beta virt. eigenvalues -- 7.45265 7.47391 7.53770 7.57800 7.62698 Beta virt. eigenvalues -- 7.68093 7.80369 7.91613 7.97593 8.12691 Beta virt. eigenvalues -- 8.31703 8.38204 13.98331 14.70445 15.06594 Beta virt. eigenvalues -- 15.47424 16.95960 17.13574 17.88494 18.48099 Beta virt. eigenvalues -- 18.95829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.477480 0.470311 0.409904 0.336752 -0.439950 -0.152610 2 H 0.470311 0.535256 -0.038215 -0.012714 -0.087282 -0.026433 3 H 0.409904 -0.038215 0.419984 -0.016828 -0.046761 -0.030639 4 H 0.336752 -0.012714 -0.016828 0.399624 0.022790 -0.006704 5 C -0.439950 -0.087282 -0.046761 0.022790 6.559751 0.153106 6 H -0.152610 -0.026433 -0.030639 -0.006704 0.153106 0.524459 7 C -0.167718 -0.025260 -0.038470 -0.040982 -0.106022 -0.021475 8 H 0.030365 -0.004232 0.004287 0.003859 -0.063227 -0.013138 9 C -0.092354 0.010321 -0.015479 -0.013627 0.053228 0.029715 10 H -0.007772 0.000556 -0.003929 0.000720 -0.000636 0.004061 11 H -0.011966 0.002888 -0.005324 -0.008647 -0.063628 0.001329 12 C 0.036098 0.000334 0.005418 0.010460 -0.031640 -0.003927 13 H 0.010318 -0.001954 0.002351 0.003288 -0.028735 0.001269 14 H -0.001685 -0.000306 0.000311 -0.000091 0.001852 0.000503 15 H 0.003678 0.000605 0.000569 -0.000390 0.003030 -0.001235 16 O 0.053709 0.014890 0.004454 0.013581 -0.324002 -0.036324 17 O 0.021699 -0.001096 0.004579 -0.002950 -0.139338 0.004032 18 H -0.007427 0.000131 -0.000228 -0.001002 0.018235 0.002049 19 O 0.026147 0.013048 0.013954 0.000374 0.093290 -0.020655 20 O 0.005284 -0.000183 0.023621 -0.001593 -0.224691 0.082362 7 8 9 10 11 12 1 C -0.167718 0.030365 -0.092354 -0.007772 -0.011966 0.036098 2 H -0.025260 -0.004232 0.010321 0.000556 0.002888 0.000334 3 H -0.038470 0.004287 -0.015479 -0.003929 -0.005324 0.005418 4 H -0.040982 0.003859 -0.013627 0.000720 -0.008647 0.010460 5 C -0.106022 -0.063227 0.053228 -0.000636 -0.063628 -0.031640 6 H -0.021475 -0.013138 0.029715 0.004061 0.001329 -0.003927 7 C 5.939232 0.326560 -0.142606 -0.128357 -0.028605 0.032516 8 H 0.326560 0.620730 -0.122555 -0.030758 0.003623 0.013604 9 C -0.142606 -0.122555 5.753574 0.489188 0.474887 -0.035855 10 H -0.128357 -0.030758 0.489188 0.570056 -0.026737 -0.100869 11 H -0.028605 0.003623 0.474887 -0.026737 0.566007 -0.030169 12 C 0.032516 0.013604 -0.035855 -0.100869 -0.030169 5.827700 13 H -0.023247 -0.000791 0.019150 0.010816 -0.004135 0.318096 14 H 0.003144 -0.000857 -0.045118 -0.007952 -0.018344 0.451323 15 H -0.002802 0.000094 0.001718 -0.011812 -0.000282 0.421727 16 O 0.034945 0.007677 -0.000165 0.000926 0.006336 0.004773 17 O -0.015469 -0.049141 -0.004811 0.000165 -0.003147 0.016258 18 H 0.013797 0.005577 -0.000979 -0.000068 -0.000025 -0.000694 19 O -0.300407 -0.087772 0.046016 0.009178 0.019990 0.016092 20 O 0.007935 0.018312 -0.007815 -0.002075 -0.001526 -0.007639 13 14 15 16 17 18 1 C 0.010318 -0.001685 0.003678 0.053709 0.021699 -0.007427 2 H -0.001954 -0.000306 0.000605 0.014890 -0.001096 0.000131 3 H 0.002351 0.000311 0.000569 0.004454 0.004579 -0.000228 4 H 0.003288 -0.000091 -0.000390 0.013581 -0.002950 -0.001002 5 C -0.028735 0.001852 0.003030 -0.324002 -0.139338 0.018235 6 H 0.001269 0.000503 -0.001235 -0.036324 0.004032 0.002049 7 C -0.023247 0.003144 -0.002802 0.034945 -0.015469 0.013797 8 H -0.000791 -0.000857 0.000094 0.007677 -0.049141 0.005577 9 C 0.019150 -0.045118 0.001718 -0.000165 -0.004811 -0.000979 10 H 0.010816 -0.007952 -0.011812 0.000926 0.000165 -0.000068 11 H -0.004135 -0.018344 -0.000282 0.006336 -0.003147 -0.000025 12 C 0.318096 0.451323 0.421727 0.004773 0.016258 -0.000694 13 H 0.371244 -0.017470 0.006518 0.022917 0.001244 0.000026 14 H -0.017470 0.411705 -0.001214 -0.001145 0.002850 -0.000178 15 H 0.006518 -0.001214 0.362858 -0.002629 0.001188 -0.000006 16 O 0.022917 -0.001145 -0.002629 8.807032 -0.149491 0.019177 17 O 0.001244 0.002850 0.001188 -0.149491 8.446231 0.149529 18 H 0.000026 -0.000178 -0.000006 0.019177 0.149529 0.649282 19 O 0.001540 -0.000071 0.002293 -0.005043 0.016069 -0.001627 20 O -0.001289 0.000158 -0.000479 0.030629 -0.008251 -0.003058 19 20 1 C 0.026147 0.005284 2 H 0.013048 -0.000183 3 H 0.013954 0.023621 4 H 0.000374 -0.001593 5 C 0.093290 -0.224691 6 H -0.020655 0.082362 7 C -0.300407 0.007935 8 H -0.087772 0.018312 9 C 0.046016 -0.007815 10 H 0.009178 -0.002075 11 H 0.019990 -0.001526 12 C 0.016092 -0.007639 13 H 0.001540 -0.001289 14 H -0.000071 0.000158 15 H 0.002293 -0.000479 16 O -0.005043 0.030629 17 O 0.016069 -0.008251 18 H -0.001627 -0.003058 19 O 8.861806 -0.163497 20 O -0.163497 8.800453 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.013261 0.009433 -0.001695 0.001665 -0.084530 0.005647 2 H 0.009433 0.014133 0.004933 -0.006865 -0.028343 0.000343 3 H -0.001695 0.004933 -0.000581 -0.001599 -0.009008 0.001210 4 H 0.001665 -0.006865 -0.001599 0.024527 0.007402 -0.000675 5 C -0.084530 -0.028343 -0.009008 0.007402 0.944297 0.064447 6 H 0.005647 0.000343 0.001210 -0.000675 0.064447 -0.085477 7 C 0.022479 0.001903 0.002627 -0.001575 -0.042014 -0.000597 8 H 0.000460 0.000537 0.000223 -0.000649 -0.030311 -0.005664 9 C 0.000857 0.001151 0.000062 -0.001590 -0.018823 -0.004463 10 H 0.000406 -0.000021 0.000102 0.000122 0.002804 -0.000606 11 H 0.000593 0.001015 0.001230 -0.002858 -0.008420 -0.000829 12 C -0.002038 -0.000311 -0.000556 0.000181 0.007091 0.000181 13 H 0.000832 -0.000519 -0.000050 0.001850 0.004781 -0.000199 14 H -0.000671 0.000021 -0.000141 -0.000255 -0.000094 0.000104 15 H 0.000101 -0.000002 0.000000 0.000075 0.000072 0.000044 16 O 0.016491 0.006720 0.001343 -0.001839 -0.117370 -0.010093 17 O 0.001293 0.000561 -0.000235 -0.000315 -0.021875 0.000512 18 H -0.000490 -0.000067 0.000050 -0.000027 0.007724 0.000080 19 O -0.005720 -0.001284 -0.001752 0.001202 0.008525 0.004917 20 O 0.014187 0.004208 0.003203 -0.001638 -0.138185 -0.054551 7 8 9 10 11 12 1 C 0.022479 0.000460 0.000857 0.000406 0.000593 -0.002038 2 H 0.001903 0.000537 0.001151 -0.000021 0.001015 -0.000311 3 H 0.002627 0.000223 0.000062 0.000102 0.001230 -0.000556 4 H -0.001575 -0.000649 -0.001590 0.000122 -0.002858 0.000181 5 C -0.042014 -0.030311 -0.018823 0.002804 -0.008420 0.007091 6 H -0.000597 -0.005664 -0.004463 -0.000606 -0.000829 0.000181 7 C 0.021202 -0.003587 -0.006932 0.006200 0.003722 0.004313 8 H -0.003587 0.014276 0.007030 -0.000937 0.002197 -0.002559 9 C -0.006932 0.007030 0.027790 -0.003251 0.000763 -0.000255 10 H 0.006200 -0.000937 -0.003251 -0.002405 -0.000907 0.001070 11 H 0.003722 0.002197 0.000763 -0.000907 -0.001328 0.000112 12 C 0.004313 -0.002559 -0.000255 0.001070 0.000112 0.001568 13 H 0.002646 -0.002018 -0.006536 0.000858 -0.002349 -0.001572 14 H -0.003252 0.000469 0.005382 -0.000346 0.000935 -0.001375 15 H 0.000028 -0.000108 -0.000858 0.000302 -0.000104 0.000252 16 O 0.009742 0.003408 0.000126 -0.000183 0.001203 -0.001968 17 O 0.002329 0.002761 0.003511 -0.000124 0.000544 -0.000820 18 H -0.000572 -0.000617 -0.000471 -0.000004 -0.000086 0.000115 19 O -0.002183 -0.001082 0.006131 -0.000888 -0.000758 -0.000940 20 O 0.014239 0.012440 0.005134 -0.000112 0.002869 -0.000711 13 14 15 16 17 18 1 C 0.000832 -0.000671 0.000101 0.016491 0.001293 -0.000490 2 H -0.000519 0.000021 -0.000002 0.006720 0.000561 -0.000067 3 H -0.000050 -0.000141 0.000000 0.001343 -0.000235 0.000050 4 H 0.001850 -0.000255 0.000075 -0.001839 -0.000315 -0.000027 5 C 0.004781 -0.000094 0.000072 -0.117370 -0.021875 0.007724 6 H -0.000199 0.000104 0.000044 -0.010093 0.000512 0.000080 7 C 0.002646 -0.003252 0.000028 0.009742 0.002329 -0.000572 8 H -0.002018 0.000469 -0.000108 0.003408 0.002761 -0.000617 9 C -0.006536 0.005382 -0.000858 0.000126 0.003511 -0.000471 10 H 0.000858 -0.000346 0.000302 -0.000183 -0.000124 -0.000004 11 H -0.002349 0.000935 -0.000104 0.001203 0.000544 -0.000086 12 C -0.001572 -0.001375 0.000252 -0.001968 -0.000820 0.000115 13 H 0.006671 -0.004608 0.001000 0.000351 -0.001612 0.000165 14 H -0.004608 0.004921 -0.001011 -0.000461 0.000262 -0.000005 15 H 0.001000 -0.001011 -0.000608 -0.000035 0.000123 -0.000016 16 O 0.000351 -0.000461 -0.000035 0.184196 -0.003535 -0.001812 17 O -0.001612 0.000262 0.000123 -0.003535 0.010170 -0.002063 18 H 0.000165 -0.000005 -0.000016 -0.001812 -0.002063 0.002310 19 O -0.000164 0.000078 0.000015 -0.001899 0.000129 0.000026 20 O -0.000830 0.000079 0.000004 0.016863 0.002643 -0.001048 19 20 1 C -0.005720 0.014187 2 H -0.001284 0.004208 3 H -0.001752 0.003203 4 H 0.001202 -0.001638 5 C 0.008525 -0.138185 6 H 0.004917 -0.054551 7 C -0.002183 0.014239 8 H -0.001082 0.012440 9 C 0.006131 0.005134 10 H -0.000888 -0.000112 11 H -0.000758 0.002869 12 C -0.000940 -0.000711 13 H -0.000164 -0.000830 14 H 0.000078 0.000079 15 H 0.000015 0.000004 16 O -0.001899 0.016863 17 O 0.000129 0.002643 18 H 0.000026 -0.001048 19 O 0.039261 -0.027775 20 O -0.027775 0.540706 Mulliken charges and spin densities: 1 2 1 C -1.000263 -0.033959 2 H 0.149335 0.007546 3 H 0.306442 -0.000634 4 H 0.314082 0.017140 5 C 0.650628 0.548171 6 H 0.510254 -0.085668 7 C 0.683292 0.030716 8 H 0.337784 -0.003729 9 C -0.396434 0.014759 10 H 0.235301 0.002079 11 H 0.127474 -0.002457 12 C -0.943607 0.001778 13 H 0.308845 -0.001302 14 H 0.222585 0.000030 15 H 0.216571 -0.000728 16 O -0.502244 0.101247 17 O -0.290149 -0.005740 18 H 0.157491 0.003193 19 O -0.540728 0.015838 20 O -0.546659 0.391723 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.230404 -0.009908 5 C 0.650628 0.548171 7 C 1.021076 0.026986 9 C -0.033659 0.014381 12 C -0.195606 -0.000223 16 O -0.502244 0.101247 17 O -0.132658 -0.002547 19 O -0.540728 0.015838 20 O -0.036405 0.306055 APT charges: 1 1 C -2.216070 2 H 0.627917 3 H 0.603983 4 H 0.609716 5 C 0.435673 6 H 0.707556 7 C 0.021153 8 H 0.620292 9 C -1.098036 10 H 0.698374 11 H 0.467433 12 C -2.024882 13 H 0.324583 14 H 0.946087 15 H 0.500715 16 O -0.296453 17 O -0.766678 18 H 0.737448 19 O -0.308413 20 O -0.590398 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.374453 5 C 0.435673 7 C 0.641445 9 C 0.067771 12 C -0.253497 16 O -0.296453 17 O -0.029230 19 O -0.308413 20 O 0.117158 Electronic spatial extent (au): = 1273.7217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8063 Y= 2.7625 Z= 1.3222 Tot= 3.1670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4582 YY= -61.2617 ZZ= -52.5901 XY= -8.0560 XZ= -0.4967 YZ= -2.7934 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3118 YY= -6.4917 ZZ= 2.1799 XY= -8.0560 XZ= -0.4967 YZ= -2.7934 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5817 YYY= 18.3313 ZZZ= -2.0148 XYY= -7.2145 XXY= 17.4174 XXZ= -4.7849 XZZ= -5.5307 YZZ= 2.3382 YYZ= -2.8290 XYZ= 7.8638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -665.3549 YYYY= -557.3220 ZZZZ= -343.0541 XXXY= -49.5331 XXXZ= 15.3627 YYYX= -44.6030 YYYZ= -17.1266 ZZZX= 3.3281 ZZZY= -4.2154 XXYY= -190.3517 XXZZ= -169.0740 YYZZ= -146.0428 XXYZ= -15.8133 YYXZ= 13.0668 ZZXY= -9.9564 N-N= 5.099381421957D+02 E-N=-2.186543097023D+03 KE= 4.946215958960D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.663 2.076 101.402 4.601 2.871 92.906 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00642 -7.21479 -2.57442 -2.40659 2 H(1) 0.00377 16.86298 6.01713 5.62489 3 H(1) 0.00139 6.22035 2.21958 2.07489 4 H(1) 0.01338 59.82037 21.34539 19.95393 5 C(13) 0.05737 64.49338 23.01284 21.51267 6 H(1) -0.01777 -79.43603 -28.34475 -26.49701 7 C(13) -0.01483 -16.67732 -5.95088 -5.56296 8 H(1) -0.00046 -2.06394 -0.73646 -0.68845 9 C(13) 0.00664 7.46037 2.66205 2.48851 10 H(1) 0.00255 11.40601 4.06995 3.80464 11 H(1) -0.00024 -1.09176 -0.38957 -0.36417 12 C(13) -0.00030 -0.33791 -0.12057 -0.11271 13 H(1) 0.00000 -0.00909 -0.00324 -0.00303 14 H(1) -0.00004 -0.18581 -0.06630 -0.06198 15 H(1) 0.00001 0.06557 0.02340 0.02187 16 O(17) 0.02191 -13.27948 -4.73845 -4.42956 17 O(17) 0.02219 -13.45250 -4.80019 -4.48727 18 H(1) 0.00102 4.55338 1.62476 1.51885 19 O(17) 0.04046 -24.52862 -8.75242 -8.18187 20 O(17) 0.03432 -20.80664 -7.42433 -6.94035 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003536 -0.009875 0.013411 2 Atom -0.006421 -0.005091 0.011511 3 Atom -0.005746 -0.001717 0.007463 4 Atom -0.000982 -0.004473 0.005455 5 Atom 0.539579 -0.232759 -0.306820 6 Atom -0.034043 0.077065 -0.043022 7 Atom -0.017522 0.037389 -0.019867 8 Atom -0.002959 -0.005031 0.007990 9 Atom 0.022509 -0.009431 -0.013078 10 Atom 0.003360 -0.001611 -0.001749 11 Atom 0.004626 -0.002581 -0.002045 12 Atom 0.004509 -0.001708 -0.002801 13 Atom 0.004996 -0.001571 -0.003425 14 Atom 0.002674 -0.001212 -0.001462 15 Atom 0.002369 -0.001255 -0.001115 16 Atom 0.499456 -0.232705 -0.266751 17 Atom 0.024432 -0.008263 -0.016169 18 Atom -0.002844 0.001977 0.000868 19 Atom -0.135960 -0.078949 0.214909 20 Atom -0.862331 0.617664 0.244666 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003010 0.011495 0.003808 2 Atom -0.000122 -0.003961 0.003190 3 Atom -0.001346 0.003945 -0.007520 4 Atom 0.001852 0.006021 0.001218 5 Atom 0.300319 0.140279 0.047429 6 Atom 0.082007 0.048244 0.098949 7 Atom -0.030192 -0.016873 0.044080 8 Atom 0.001592 -0.007272 0.000283 9 Atom -0.009883 0.002272 -0.000883 10 Atom -0.001842 -0.001326 0.002069 11 Atom -0.003805 0.002903 -0.000764 12 Atom 0.001258 -0.001291 -0.000175 13 Atom 0.003380 0.000194 0.000185 14 Atom 0.000659 -0.000248 0.000124 15 Atom 0.001494 -0.002367 -0.000644 16 Atom 0.299779 -0.183567 -0.069244 17 Atom -0.002508 0.041052 0.019834 18 Atom -0.003452 0.004493 -0.004496 19 Atom 0.000133 -0.089442 0.065592 20 Atom -0.072938 -0.064224 1.307352 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0111 -1.495 -0.534 -0.499 -0.4810 0.8721 0.0899 1 C(13) Bbb -0.0088 -1.186 -0.423 -0.395 0.7525 0.4632 -0.4681 Bcc 0.0200 2.681 0.957 0.894 0.4499 0.1575 0.8791 Baa -0.0074 -3.957 -1.412 -1.320 0.9281 -0.2832 0.2419 2 H(1) Bbb -0.0055 -2.925 -1.044 -0.976 0.3149 0.9434 -0.1037 Bcc 0.0129 6.882 2.456 2.296 -0.1989 0.1724 0.9647 Baa -0.0071 -3.801 -1.356 -1.268 0.8290 -0.3732 -0.4166 3 H(1) Bbb -0.0055 -2.923 -1.043 -0.975 0.5149 0.8000 0.3080 Bcc 0.0126 6.723 2.399 2.243 0.2184 -0.4698 0.8553 Baa -0.0056 -3.005 -1.072 -1.002 -0.6300 0.7311 0.2619 4 H(1) Bbb -0.0037 -1.985 -0.708 -0.662 0.5792 0.6670 -0.4686 Bcc 0.0094 4.991 1.781 1.665 0.5173 0.1436 0.8437 Baa -0.3359 -45.069 -16.082 -15.033 -0.3371 0.9363 0.0990 5 C(13) Bbb -0.3293 -44.191 -15.768 -14.740 -0.1092 -0.1434 0.9836 Bcc 0.6652 89.260 31.850 29.774 0.9351 0.3207 0.1506 Baa -0.0988 -52.741 -18.819 -17.592 -0.0703 -0.4639 0.8831 6 H(1) Bbb -0.0770 -41.098 -14.665 -13.709 0.9081 -0.3961 -0.1358 Bcc 0.1759 93.838 33.484 31.301 0.4128 0.7924 0.4492 Baa -0.0438 -5.879 -2.098 -1.961 0.0283 -0.4688 0.8829 7 C(13) Bbb -0.0305 -4.097 -1.462 -1.367 0.9354 0.3237 0.1419 Bcc 0.0743 9.976 3.560 3.328 -0.3523 0.8219 0.4477 Baa -0.0075 -4.026 -1.437 -1.343 0.7664 -0.5263 0.3683 8 H(1) Bbb -0.0041 -2.179 -0.777 -0.727 0.4600 0.8498 0.2572 Bcc 0.0116 6.205 2.214 2.070 -0.4483 -0.0277 0.8934 Baa -0.0133 -1.782 -0.636 -0.594 -0.0006 0.2221 0.9750 9 C(13) Bbb -0.0122 -1.636 -0.584 -0.546 0.2805 0.9359 -0.2130 Bcc 0.0255 3.418 1.220 1.140 0.9599 -0.2734 0.0628 Baa -0.0038 -2.011 -0.717 -0.671 0.0552 0.7153 -0.6966 10 H(1) Bbb -0.0008 -0.432 -0.154 -0.144 0.4704 0.5968 0.6500 Bcc 0.0046 2.442 0.871 0.815 0.8807 -0.3636 -0.3036 Baa -0.0044 -2.322 -0.829 -0.775 0.4511 0.8449 -0.2876 11 H(1) Bbb -0.0029 -1.528 -0.545 -0.510 -0.1532 0.3908 0.9076 Bcc 0.0072 3.850 1.374 1.284 0.8792 -0.3653 0.3057 Baa -0.0030 -0.406 -0.145 -0.135 0.1747 -0.0360 0.9840 12 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 -0.1777 0.9818 0.0675 Bcc 0.0050 0.667 0.238 0.223 0.9685 0.1867 -0.1651 Baa -0.0035 -1.841 -0.657 -0.614 0.0573 -0.1992 0.9783 13 H(1) Bbb -0.0030 -1.590 -0.567 -0.530 -0.3861 0.8992 0.2057 Bcc 0.0064 3.431 1.224 1.144 0.9207 0.3895 0.0254 Baa -0.0016 -0.841 -0.300 -0.281 0.1299 -0.5210 0.8436 14 H(1) Bbb -0.0012 -0.649 -0.232 -0.217 -0.1079 0.8383 0.5344 Bcc 0.0028 1.491 0.532 0.497 0.9856 0.1605 -0.0527 Baa -0.0023 -1.242 -0.443 -0.414 0.4837 -0.1565 0.8611 15 H(1) Bbb -0.0017 -0.926 -0.330 -0.309 -0.1846 0.9435 0.2752 Bcc 0.0041 2.167 0.773 0.723 0.8555 0.2921 -0.4275 Baa -0.3402 24.613 8.783 8.210 -0.3140 0.9436 0.1050 16 O(17) Bbb -0.3084 22.317 7.963 7.444 0.2323 -0.0309 0.9721 Bcc 0.6486 -46.931 -16.746 -15.654 0.9206 0.3296 -0.2096 Baa -0.0498 3.601 1.285 1.201 -0.4528 -0.4066 0.7935 17 O(17) Bbb -0.0014 0.102 0.036 0.034 -0.3391 0.9016 0.2685 Bcc 0.0512 -3.703 -1.321 -1.235 0.8246 0.1474 0.5461 Baa -0.0059 -3.137 -1.119 -1.046 0.8535 0.0803 -0.5148 18 H(1) Bbb -0.0028 -1.486 -0.530 -0.496 0.2825 0.7589 0.5867 Bcc 0.0087 4.623 1.649 1.542 -0.4378 0.6462 -0.6250 Baa -0.1608 11.634 4.151 3.881 0.9420 -0.2108 0.2611 19 O(17) Bbb -0.0880 6.370 2.273 2.125 0.2515 0.9586 -0.1333 Bcc 0.2488 -18.004 -6.424 -6.005 -0.2222 0.1912 0.9561 Baa -0.8894 64.360 22.965 21.468 0.0305 -0.6541 0.7558 20 O(17) Bbb -0.8659 62.657 22.358 20.900 0.9988 0.0480 0.0012 Bcc 1.7554 -127.017 -45.323 -42.368 -0.0371 0.7549 0.6548 --------------------------------------------------------------------------------- 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 -0.000566526 -0.000734622 -0.000848482 2 1 0.002895073 -0.001478483 -0.002546858 3 1 -0.000044022 0.003507004 -0.001388431 4 1 -0.002881392 -0.001507358 -0.002605336 5 6 0.005441744 0.007735094 -0.000308803 6 1 -0.000839812 -0.010471467 -0.006036327 7 6 -0.004811507 -0.007292898 0.001880936 8 1 0.000553627 -0.000624331 0.002728370 9 6 -0.000643248 0.001046932 -0.000182698 10 1 -0.002038513 0.002986109 0.002342209 11 1 -0.000727903 0.001585925 -0.003104040 12 6 -0.000570292 -0.000705289 0.000014199 13 1 0.000497877 -0.002937543 -0.002050492 14 1 -0.004213640 0.000360501 -0.000814350 15 1 -0.000281433 -0.001791362 0.003658585 16 8 -0.002093239 -0.005852415 -0.014390335 17 8 -0.007363100 0.000606233 0.017455745 18 1 0.010958903 -0.004979000 -0.000341746 19 8 -0.009724664 0.011576108 -0.001554723 20 8 0.016452068 0.008970863 0.008092578 ------------------------------------------------------------------- Cartesian Forces: Max 0.017455745 RMS 0.005558950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017977119 RMS 0.003816592 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08863 0.00164 0.00191 0.00205 0.00291 Eigenvalues --- 0.00473 0.00988 0.01216 0.02683 0.02840 Eigenvalues --- 0.03363 0.03567 0.03819 0.04265 0.04409 Eigenvalues --- 0.04491 0.04540 0.04899 0.05847 0.06928 Eigenvalues --- 0.06975 0.10192 0.10638 0.11202 0.12015 Eigenvalues --- 0.12088 0.12456 0.13824 0.13888 0.14461 Eigenvalues --- 0.15980 0.16645 0.17388 0.18926 0.20048 Eigenvalues --- 0.23584 0.25090 0.26786 0.27425 0.28425 Eigenvalues --- 0.28990 0.30155 0.31545 0.32341 0.32521 Eigenvalues --- 0.32785 0.32887 0.33187 0.33439 0.33557 Eigenvalues --- 0.33678 0.33972 0.43621 0.48387 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72612 -0.61326 -0.14478 0.10468 0.08084 R6 D5 A13 A35 D8 1 0.07105 -0.06735 -0.06622 -0.06596 -0.06390 RFO step: Lambda0=6.286809067D-04 Lambda=-5.03226961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04686216 RMS(Int)= 0.00127603 Iteration 2 RMS(Cart)= 0.00135622 RMS(Int)= 0.00004091 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00004088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06857 -0.00409 0.00000 -0.01206 -0.01206 2.05651 R2 2.06739 -0.00371 0.00000 -0.01092 -0.01092 2.05647 R3 2.07601 -0.00394 0.00000 -0.01146 -0.01146 2.06455 R4 2.85257 -0.00731 0.00000 -0.01935 -0.01935 2.83322 R5 2.57574 -0.00147 0.00000 -0.07482 -0.07481 2.50093 R6 2.94846 -0.00938 0.00000 -0.01410 -0.01406 2.93440 R7 2.61169 -0.01064 0.00000 -0.01810 -0.01810 2.59359 R8 2.35172 -0.01221 0.00000 0.03113 0.03112 2.38284 R9 2.06944 -0.00280 0.00000 -0.00687 -0.00687 2.06257 R10 2.88492 -0.00779 0.00000 -0.02265 -0.02265 2.86227 R11 2.70819 -0.01076 0.00000 -0.03673 -0.03675 2.67143 R12 2.07452 -0.00429 0.00000 -0.01251 -0.01251 2.06201 R13 2.07178 -0.00352 0.00000 -0.01020 -0.01020 2.06158 R14 2.90070 -0.00673 0.00000 -0.02018 -0.02018 2.88052 R15 2.07089 -0.00351 0.00000 -0.01021 -0.01021 2.06068 R16 2.07031 -0.00430 0.00000 -0.01280 -0.01280 2.05751 R17 2.07202 -0.00403 0.00000 -0.01159 -0.01159 2.06043 R18 2.75696 -0.01798 0.00000 -0.07405 -0.07405 2.68290 R19 1.84382 -0.01203 0.00000 -0.02465 -0.02465 1.81916 R20 2.70138 -0.01385 0.00000 -0.07087 -0.07089 2.63049 A1 1.89901 0.00066 0.00000 0.00430 0.00431 1.90331 A2 1.88718 0.00110 0.00000 0.00538 0.00537 1.89255 A3 1.93018 -0.00030 0.00000 -0.00027 -0.00028 1.92990 A4 1.89541 0.00091 0.00000 0.00190 0.00188 1.89728 A5 1.90192 -0.00058 0.00000 -0.00068 -0.00069 1.90123 A6 1.94924 -0.00170 0.00000 -0.01022 -0.01023 1.93900 A7 1.90584 0.00065 0.00000 0.00483 0.00482 1.91066 A8 2.07045 -0.00076 0.00000 -0.01955 -0.01954 2.05091 A9 1.88045 0.00018 0.00000 0.00555 0.00551 1.88596 A10 1.50861 -0.00155 0.00000 0.00471 0.00478 1.51339 A11 2.00712 0.00047 0.00000 0.00123 0.00120 2.00832 A12 2.06444 0.00083 0.00000 0.00375 0.00369 2.06814 A13 2.34345 -0.00249 0.00000 -0.01493 -0.01496 2.32849 A14 1.87997 0.00082 0.00000 -0.00118 -0.00124 1.87872 A15 2.05215 -0.00316 0.00000 -0.01735 -0.01738 2.03477 A16 1.77443 0.00063 0.00000 -0.00455 -0.00443 1.77000 A17 1.94172 0.00088 0.00000 -0.00051 -0.00069 1.94103 A18 1.91345 -0.00025 0.00000 0.00921 0.00913 1.92258 A19 1.89270 0.00114 0.00000 0.01589 0.01585 1.90855 A20 1.87019 0.00074 0.00000 0.00906 0.00911 1.87930 A21 1.91410 0.00077 0.00000 -0.00085 -0.00094 1.91316 A22 1.97138 -0.00311 0.00000 -0.01750 -0.01752 1.95386 A23 1.85971 -0.00026 0.00000 0.00320 0.00318 1.86289 A24 1.91407 0.00127 0.00000 0.00754 0.00758 1.92165 A25 1.93012 0.00074 0.00000 0.00006 -0.00003 1.93009 A26 1.95445 -0.00109 0.00000 -0.00739 -0.00740 1.94705 A27 1.92525 0.00007 0.00000 0.00567 0.00568 1.93092 A28 1.94221 -0.00061 0.00000 -0.00360 -0.00362 1.93860 A29 1.88091 0.00061 0.00000 0.00270 0.00271 1.88362 A30 1.87671 0.00064 0.00000 -0.00043 -0.00047 1.87624 A31 1.88144 0.00049 0.00000 0.00347 0.00347 1.88491 A32 1.93234 -0.00315 0.00000 0.00355 0.00355 1.93590 A33 1.74050 -0.00069 0.00000 0.02324 0.02324 1.76375 A34 1.81886 0.00026 0.00000 0.00365 0.00354 1.82240 A35 1.62000 0.00265 0.00000 0.00420 0.00411 1.62411 D1 -1.22400 -0.00106 0.00000 -0.00756 -0.00757 -1.23157 D2 -2.91012 0.00075 0.00000 -0.00803 -0.00801 -2.91814 D3 0.96705 0.00005 0.00000 0.00072 0.00072 0.96777 D4 0.86267 -0.00080 0.00000 -0.00286 -0.00288 0.85979 D5 -0.82346 0.00102 0.00000 -0.00333 -0.00332 -0.82678 D6 3.05371 0.00032 0.00000 0.00541 0.00541 3.05912 D7 2.95664 -0.00111 0.00000 -0.00734 -0.00735 2.94928 D8 1.27051 0.00070 0.00000 -0.00781 -0.00780 1.26271 D9 -1.13550 0.00000 0.00000 0.00093 0.00094 -1.13456 D10 -1.80650 0.00099 0.00000 0.01176 0.01177 -1.79473 D11 0.27253 -0.00030 0.00000 -0.00678 -0.00673 0.26580 D12 2.36093 -0.00006 0.00000 0.00003 0.00006 2.36099 D13 -2.94461 0.00015 0.00000 0.01202 0.01200 -2.93261 D14 -0.73512 -0.00039 0.00000 -0.00335 -0.00337 -0.73850 D15 1.32759 -0.00017 0.00000 0.00424 0.00427 1.33186 D16 1.41943 0.00037 0.00000 0.00643 0.00645 1.42589 D17 -2.65427 -0.00017 0.00000 -0.00894 -0.00891 -2.66318 D18 -0.59155 0.00006 0.00000 -0.00135 -0.00127 -0.59282 D19 -0.61514 0.00055 0.00000 0.00158 0.00157 -0.61358 D20 1.59434 0.00001 0.00000 -0.01380 -0.01380 1.58054 D21 -2.62613 0.00024 0.00000 -0.00621 -0.00616 -2.63228 D22 -3.08537 -0.00078 0.00000 -0.01945 -0.01947 -3.10484 D23 -0.95584 0.00050 0.00000 -0.00822 -0.00824 -0.96409 D24 0.78886 -0.00070 0.00000 0.00066 0.00071 0.78957 D25 0.19471 0.00053 0.00000 0.01085 0.01087 0.20558 D26 2.94438 0.00043 0.00000 0.03109 0.03106 2.97543 D27 0.93241 -0.00006 0.00000 0.02285 0.02282 0.95523 D28 -1.22906 0.00061 0.00000 0.03591 0.03583 -1.19322 D29 -1.15971 -0.00026 0.00000 0.01444 0.01446 -1.14526 D30 3.11151 -0.00075 0.00000 0.00620 0.00622 3.11773 D31 0.95004 -0.00008 0.00000 0.01925 0.01923 0.96928 D32 0.94596 0.00071 0.00000 0.03585 0.03591 0.98187 D33 -1.06600 0.00022 0.00000 0.02762 0.02767 -1.03833 D34 3.05572 0.00089 0.00000 0.04067 0.04069 3.09640 D35 0.82008 0.00101 0.00000 0.00859 0.00861 0.82869 D36 -1.16608 -0.00013 0.00000 0.00858 0.00867 -1.15741 D37 2.99400 -0.00177 0.00000 -0.00636 -0.00641 2.98758 D38 1.08638 -0.00033 0.00000 -0.00951 -0.00948 1.07690 D39 -3.10208 -0.00023 0.00000 -0.00712 -0.00710 -3.10919 D40 -1.01469 0.00003 0.00000 -0.00137 -0.00136 -1.01604 D41 -3.11219 -0.00054 0.00000 -0.00422 -0.00422 -3.11641 D42 -1.01747 -0.00044 0.00000 -0.00183 -0.00185 -1.01931 D43 1.06993 -0.00018 0.00000 0.00392 0.00390 1.07383 D44 -1.06625 0.00036 0.00000 0.00430 0.00430 -1.06195 D45 1.02848 0.00045 0.00000 0.00669 0.00667 1.03515 D46 3.11587 0.00072 0.00000 0.01244 0.01242 3.12829 D47 2.03326 -0.00082 0.00000 -0.13280 -0.13280 1.90047 D48 -0.60417 -0.00107 0.00000 -0.01229 -0.01225 -0.61642 Item Value Threshold Converged? Maximum Force 0.017977 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 0.190053 0.001800 NO RMS Displacement 0.047025 0.001200 NO Predicted change in Energy=-2.311851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393197 0.045398 1.971506 2 1 0 -1.212844 0.491285 2.531568 3 1 0 -0.363506 -1.023150 2.175434 4 1 0 0.542766 0.493470 2.313247 5 6 0 -0.585729 0.254517 0.499422 6 1 0 -1.592237 -0.492975 0.075543 7 6 0 0.312808 -0.566151 -0.465140 8 1 0 0.197629 -0.143303 -1.464755 9 6 0 1.774428 -0.691462 -0.088147 10 1 0 2.227290 -1.425329 -0.756729 11 1 0 1.858815 -1.093150 0.922631 12 6 0 2.507479 0.640437 -0.198519 13 1 0 2.089523 1.385217 0.479512 14 1 0 3.561708 0.519520 0.045272 15 1 0 2.439514 1.042732 -1.209641 16 8 0 -0.727175 1.601260 0.275948 17 8 0 -0.962100 1.864994 -1.099148 18 1 0 -1.887636 2.129130 -1.080954 19 8 0 -0.298219 -1.839347 -0.401438 20 8 0 -1.656644 -1.580130 -0.560008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088259 0.000000 3 H 1.088239 1.772490 0.000000 4 H 1.092512 1.769135 1.772134 0.000000 5 C 1.499277 2.139848 2.119159 2.149550 0.000000 6 H 2.306993 2.672969 2.490062 3.246326 1.323433 7 C 2.609536 3.525060 2.763853 2.982468 1.552818 8 H 3.491787 4.285176 3.786817 3.846804 2.151721 9 C 3.079566 4.145551 3.131226 2.947499 2.609684 10 H 4.058726 5.130383 3.933390 3.993014 3.508970 11 H 2.732762 3.812375 2.552083 2.486596 2.823315 12 C 3.671103 4.616972 4.079918 3.192282 3.194369 13 H 3.191403 3.989446 3.833241 2.559346 2.904454 14 H 4.424527 5.383198 4.724905 3.776030 4.180636 15 H 4.374771 5.257419 4.856287 4.038574 3.562903 16 O 2.325331 2.560418 3.260036 2.643963 1.372467 17 O 3.614346 3.889993 4.407106 3.973681 2.300156 18 H 3.986577 4.023455 4.781622 4.483619 2.776099 19 O 3.031856 3.856282 2.703833 3.676793 2.297493 20 O 3.263005 3.747741 3.076536 4.170470 2.373853 6 7 8 9 10 6 H 0.000000 7 C 1.981638 0.000000 8 H 2.387134 1.091465 0.000000 9 C 3.376481 1.514648 2.163752 0.000000 10 H 4.018799 2.118596 2.502881 1.091167 0.000000 11 H 3.603822 2.143310 3.059635 1.090939 1.751105 12 C 4.262324 2.518635 2.748274 1.524304 2.158122 13 H 4.152849 2.803019 3.113810 2.175803 3.073506 14 H 5.252543 3.463315 3.746537 2.163019 2.491248 15 H 4.501678 2.768693 2.549080 2.169682 2.518232 16 O 2.274712 2.515641 2.632264 3.412793 4.353794 17 O 2.708688 2.817414 2.347743 3.878940 4.595180 18 H 2.881003 3.533514 3.107988 4.727802 5.447193 19 O 1.927359 1.413662 2.062298 2.389907 2.583764 20 O 1.260944 2.217182 2.514234 3.575561 3.891993 11 12 13 14 15 11 H 0.000000 12 C 2.164039 0.000000 13 H 2.528217 1.090464 0.000000 14 H 2.504058 1.088785 1.762193 0.000000 15 H 3.073400 1.090334 1.758700 1.762917 0.000000 16 O 3.790170 3.407534 2.832296 4.429209 3.542153 17 O 4.560238 3.787962 3.469115 4.856422 3.501328 18 H 5.332292 4.723551 4.336618 5.792631 4.463300 19 O 2.638706 3.749993 4.107943 4.545640 4.056446 20 O 3.846274 4.733024 4.889545 5.657393 4.907132 16 17 18 19 20 16 O 0.000000 17 O 1.419730 0.000000 18 H 1.861853 0.962661 0.000000 19 O 3.532794 3.827490 4.328603 0.000000 20 O 3.418184 3.555551 3.752780 1.391998 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 -0.360385 0.059596 1.977451 2 1 0 -1.150888 0.539110 2.551452 3 1 0 -0.370151 -1.008973 2.183196 4 1 0 0.599057 0.469955 2.300961 5 6 0 -0.571390 0.274123 0.508681 6 1 0 -1.614921 -0.432680 0.105013 7 6 0 0.275328 -0.583661 -0.470358 8 1 0 0.158940 -0.158000 -1.468638 9 6 0 1.737385 -0.767424 -0.119959 10 1 0 2.147828 -1.520009 -0.795088 11 1 0 1.824073 -1.170681 0.890000 12 6 0 2.521507 0.533567 -0.246745 13 1 0 2.146551 1.295659 0.437167 14 1 0 3.574299 0.370474 -0.022063 15 1 0 2.451243 0.936766 -1.257350 16 8 0 -0.662386 1.625150 0.284820 17 8 0 -0.911749 1.896108 -1.086324 18 1 0 -1.825361 2.197491 -1.051747 19 8 0 -0.385377 -1.831004 -0.392603 20 8 0 -1.734907 -1.517292 -0.526809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5696396 1.5180199 1.1291982 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 516.6564024052 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 = 516.6436120451 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.000373 -0.008906 0.023593 Ang= 2.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5048 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) = -497.814015697 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 0.000069442 -0.000031351 0.000167686 2 1 0.000000105 0.000036713 -0.000012517 3 1 -0.000015663 -0.000000971 0.000049355 4 1 -0.000072449 -0.000017197 0.000077414 5 6 -0.000288187 0.000140098 0.000209649 6 1 -0.000115664 0.000049111 0.000084282 7 6 0.000559539 0.000597948 0.000022453 8 1 -0.000023336 -0.000078998 -0.000028312 9 6 0.000173874 -0.000096628 -0.000061814 10 1 0.000086264 0.000132893 -0.000141924 11 1 0.000022621 -0.000155736 -0.000111968 12 6 0.000120208 0.000102051 0.000190356 13 1 0.000053398 -0.000005533 -0.000086274 14 1 0.000020196 -0.000014758 -0.000005284 15 1 -0.000040187 0.000025629 0.000003379 16 8 0.000833990 -0.000187241 0.001741054 17 8 0.000021816 0.000720528 -0.001767918 18 1 -0.000578168 -0.000183284 -0.000213137 19 8 0.000475063 -0.000508538 0.000378232 20 8 -0.001302863 -0.000524735 -0.000494711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767918 RMS 0.000442783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112023 RMS 0.000297965 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.08951 -0.00066 0.00187 0.00205 0.00273 Eigenvalues --- 0.00471 0.00990 0.01217 0.02683 0.02840 Eigenvalues --- 0.03363 0.03585 0.03820 0.04265 0.04410 Eigenvalues --- 0.04491 0.04540 0.04906 0.05846 0.06927 Eigenvalues --- 0.06973 0.10191 0.10638 0.11216 0.12020 Eigenvalues --- 0.12095 0.12546 0.13823 0.13890 0.14465 Eigenvalues --- 0.15981 0.16777 0.17515 0.18924 0.20053 Eigenvalues --- 0.23647 0.25196 0.27167 0.27423 0.28583 Eigenvalues --- 0.29008 0.30392 0.31548 0.32343 0.32520 Eigenvalues --- 0.32785 0.32888 0.33186 0.33439 0.33602 Eigenvalues --- 0.33736 0.33985 0.43893 0.48448 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72620 -0.61121 -0.14392 0.10676 0.08152 R6 A35 D5 A13 D8 1 0.07352 -0.07012 -0.06821 -0.06520 -0.06460 RFO step: Lambda0=2.400504517D-09 Lambda=-1.16406501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07910831 RMS(Int)= 0.07186805 Iteration 2 RMS(Cart)= 0.03260172 RMS(Int)= 0.05219515 Iteration 3 RMS(Cart)= 0.03253952 RMS(Int)= 0.03255651 Iteration 4 RMS(Cart)= 0.03284416 RMS(Int)= 0.01312535 Iteration 5 RMS(Cart)= 0.02165710 RMS(Int)= 0.00144220 Iteration 6 RMS(Cart)= 0.00136845 RMS(Int)= 0.00003802 Iteration 7 RMS(Cart)= 0.00000363 RMS(Int)= 0.00003796 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00001 0.00000 -0.00025 -0.00025 2.05626 R2 2.05647 0.00001 0.00000 -0.00016 -0.00016 2.05631 R3 2.06455 -0.00004 0.00000 -0.00052 -0.00052 2.06403 R4 2.83322 0.00028 0.00000 0.00033 0.00033 2.83356 R5 2.50093 0.00059 0.00000 0.02418 0.02418 2.52510 R6 2.93440 0.00041 0.00000 -0.00050 -0.00051 2.93389 R7 2.59359 0.00036 0.00000 0.01087 0.01087 2.60445 R8 2.38284 0.00049 0.00000 -0.01040 -0.01041 2.37243 R9 2.06257 0.00000 0.00000 -0.00158 -0.00158 2.06099 R10 2.86227 0.00037 0.00000 0.00094 0.00094 2.86321 R11 2.67143 0.00076 0.00000 0.00866 0.00871 2.68014 R12 2.06201 0.00003 0.00000 -0.00032 -0.00032 2.06169 R13 2.06158 -0.00004 0.00000 -0.00025 -0.00025 2.06133 R14 2.88052 0.00016 0.00000 0.00192 0.00192 2.88244 R15 2.06068 -0.00008 0.00000 -0.00147 -0.00147 2.05921 R16 2.05751 0.00002 0.00000 -0.00048 -0.00048 2.05702 R17 2.06043 0.00001 0.00000 -0.00004 -0.00004 2.06039 R18 2.68290 0.00211 0.00000 0.00630 0.00630 2.68920 R19 1.81916 0.00050 0.00000 0.00693 0.00693 1.82609 R20 2.63049 0.00097 0.00000 0.00999 0.00997 2.64046 A1 1.90331 -0.00001 0.00000 0.00238 0.00237 1.90568 A2 1.89255 -0.00005 0.00000 -0.00257 -0.00258 1.88997 A3 1.92990 -0.00008 0.00000 -0.00026 -0.00027 1.92964 A4 1.89728 -0.00006 0.00000 -0.00057 -0.00057 1.89672 A5 1.90123 0.00006 0.00000 0.00335 0.00335 1.90458 A6 1.93900 0.00013 0.00000 -0.00227 -0.00227 1.93673 A7 1.91066 -0.00014 0.00000 -0.00569 -0.00560 1.90507 A8 2.05091 0.00016 0.00000 0.00467 0.00462 2.05553 A9 1.88596 0.00002 0.00000 0.00147 0.00141 1.88738 A10 1.51339 0.00011 0.00000 -0.00321 -0.00326 1.51013 A11 2.00832 0.00004 0.00000 -0.00189 -0.00192 2.00640 A12 2.06814 -0.00018 0.00000 0.00242 0.00246 2.07059 A13 2.32849 0.00029 0.00000 0.00781 0.00767 2.33616 A14 1.87872 -0.00015 0.00000 -0.00711 -0.00713 1.87159 A15 2.03477 0.00047 0.00000 0.00560 0.00567 2.04044 A16 1.77000 -0.00017 0.00000 0.00065 0.00059 1.77058 A17 1.94103 -0.00016 0.00000 0.00003 0.00002 1.94106 A18 1.92258 0.00007 0.00000 0.00086 0.00091 1.92350 A19 1.90855 -0.00005 0.00000 -0.00006 -0.00010 1.90845 A20 1.87930 -0.00006 0.00000 -0.00063 -0.00063 1.87867 A21 1.91316 -0.00005 0.00000 -0.00264 -0.00264 1.91052 A22 1.95386 0.00023 0.00000 0.00303 0.00303 1.95688 A23 1.86289 0.00004 0.00000 0.00332 0.00333 1.86622 A24 1.92165 -0.00012 0.00000 -0.00628 -0.00628 1.91538 A25 1.93009 -0.00005 0.00000 0.00308 0.00309 1.93318 A26 1.94705 0.00009 0.00000 0.00404 0.00404 1.95108 A27 1.93092 -0.00002 0.00000 -0.00200 -0.00200 1.92892 A28 1.93860 -0.00002 0.00000 -0.00064 -0.00064 1.93796 A29 1.88362 -0.00002 0.00000 0.00095 0.00095 1.88457 A30 1.87624 -0.00005 0.00000 -0.00313 -0.00313 1.87311 A31 1.88491 0.00002 0.00000 0.00071 0.00071 1.88562 A32 1.93590 0.00022 0.00000 0.02271 0.02271 1.95861 A33 1.76375 0.00032 0.00000 0.03953 0.03953 1.80328 A34 1.82240 0.00027 0.00000 0.00076 0.00078 1.82318 A35 1.62411 -0.00040 0.00000 -0.00853 -0.00867 1.61544 D1 -1.23157 0.00004 0.00000 -0.02196 -0.02198 -1.25355 D2 -2.91814 -0.00007 0.00000 -0.01683 -0.01680 -2.93493 D3 0.96777 0.00001 0.00000 -0.02709 -0.02710 0.94067 D4 0.85979 0.00002 0.00000 -0.01708 -0.01710 0.84268 D5 -0.82678 -0.00009 0.00000 -0.01196 -0.01192 -0.83870 D6 3.05912 -0.00001 0.00000 -0.02222 -0.02223 3.03690 D7 2.94928 0.00007 0.00000 -0.01704 -0.01706 2.93222 D8 1.26271 -0.00004 0.00000 -0.01191 -0.01188 1.25084 D9 -1.13456 0.00004 0.00000 -0.02217 -0.02218 -1.15675 D10 -1.79473 -0.00011 0.00000 -0.03180 -0.03185 -1.82658 D11 0.26580 0.00009 0.00000 -0.02869 -0.02879 0.23701 D12 2.36099 -0.00005 0.00000 -0.02799 -0.02806 2.33292 D13 -2.93261 -0.00004 0.00000 0.00272 0.00270 -2.92992 D14 -0.73850 -0.00003 0.00000 0.00096 0.00094 -0.73755 D15 1.33186 0.00002 0.00000 0.00414 0.00410 1.33596 D16 1.42589 0.00004 0.00000 0.01027 0.01021 1.43610 D17 -2.66318 0.00005 0.00000 0.00852 0.00845 -2.65473 D18 -0.59282 0.00010 0.00000 0.01170 0.01161 -0.58121 D19 -0.61358 -0.00002 0.00000 0.01381 0.01381 -0.59976 D20 1.58054 -0.00002 0.00000 0.01206 0.01205 1.59260 D21 -2.63228 0.00003 0.00000 0.01524 0.01521 -2.61708 D22 -3.10484 0.00009 0.00000 0.01093 0.01090 -3.09394 D23 -0.96409 -0.00006 0.00000 0.00335 0.00340 -0.96069 D24 0.78957 0.00000 0.00000 -0.00055 -0.00057 0.78900 D25 0.20558 -0.00015 0.00000 0.03207 0.03204 0.23761 D26 2.97543 0.00011 0.00000 0.12574 0.12572 3.10115 D27 0.95523 0.00012 0.00000 0.12354 0.12352 1.07875 D28 -1.19322 0.00007 0.00000 0.11939 0.11937 -1.07385 D29 -1.14526 0.00014 0.00000 0.12048 0.12047 -1.02478 D30 3.11773 0.00016 0.00000 0.11827 0.11826 -3.04719 D31 0.96928 0.00010 0.00000 0.11413 0.11412 1.08340 D32 0.98187 0.00008 0.00000 0.12154 0.12157 1.10344 D33 -1.03833 0.00010 0.00000 0.11933 0.11936 -0.91897 D34 3.09640 0.00004 0.00000 0.11519 0.11522 -3.07157 D35 0.82869 -0.00006 0.00000 0.00530 0.00522 0.83391 D36 -1.15741 0.00016 0.00000 0.01270 0.01265 -1.14476 D37 2.98758 0.00036 0.00000 0.01215 0.01209 2.99968 D38 1.07690 0.00001 0.00000 0.01639 0.01639 1.09329 D39 -3.10919 0.00004 0.00000 0.01892 0.01892 -3.09026 D40 -1.01604 0.00003 0.00000 0.01807 0.01808 -0.99797 D41 -3.11641 0.00001 0.00000 0.01334 0.01334 -3.10307 D42 -1.01931 0.00004 0.00000 0.01588 0.01588 -1.00344 D43 1.07383 0.00003 0.00000 0.01503 0.01503 1.08886 D44 -1.06195 -0.00005 0.00000 0.01544 0.01544 -1.04651 D45 1.03515 -0.00002 0.00000 0.01797 0.01797 1.05312 D46 3.12829 -0.00003 0.00000 0.01713 0.01712 -3.13777 D47 1.90047 -0.00065 0.00000 -0.92590 -0.92590 0.97457 D48 -0.61642 0.00012 0.00000 -0.01459 -0.01451 -0.63093 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 1.274902 0.001800 NO RMS Displacement 0.161684 0.001200 NO Predicted change in Energy=-1.102058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348504 0.096123 1.975222 2 1 0 -1.133848 0.577120 2.554790 3 1 0 -0.354283 -0.972095 2.182481 4 1 0 0.612219 0.508504 2.291349 5 6 0 -0.568809 0.313063 0.507991 6 1 0 -1.611179 -0.421053 0.107941 7 6 0 0.281940 -0.526131 -0.483162 8 1 0 0.149670 -0.088535 -1.473355 9 6 0 1.750286 -0.698018 -0.151388 10 1 0 2.189112 -1.340234 -0.916414 11 1 0 1.849013 -1.223586 0.799345 12 6 0 2.490053 0.635309 -0.111537 13 1 0 2.102890 1.289505 0.669200 14 1 0 3.550440 0.477823 0.077337 15 1 0 2.391036 1.166302 -1.058650 16 8 0 -0.693330 1.667986 0.288536 17 8 0 -0.968451 1.969289 -1.074784 18 1 0 -1.764925 1.454481 -1.260220 19 8 0 -0.366031 -1.785814 -0.413689 20 8 0 -1.724625 -1.487077 -0.545389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088128 0.000000 3 H 1.088155 1.773811 0.000000 4 H 1.092238 1.767161 1.771483 0.000000 5 C 1.499454 2.139715 2.121690 2.147881 0.000000 6 H 2.312695 2.685380 2.487399 3.251899 1.336227 7 C 2.613104 3.528565 2.776566 2.979508 1.552547 8 H 3.489263 4.279774 3.794705 3.839714 2.145513 9 C 3.091609 4.155431 3.154564 2.952602 2.614434 10 H 4.106601 5.173738 4.025858 4.024198 3.516880 11 H 2.820177 3.901486 2.613585 2.599206 2.879590 12 C 3.564084 4.499483 3.992057 3.052246 3.137562 13 H 3.023109 3.813059 3.666409 2.337399 2.849106 14 H 4.353094 5.300018 4.666986 3.679122 4.144975 15 H 4.225487 5.082213 4.755466 3.849596 3.455874 16 O 2.331216 2.553420 3.266804 2.657088 1.378217 17 O 3.632577 3.890924 4.431559 3.995405 2.325505 18 H 3.784107 3.965139 4.441889 4.377138 2.420765 19 O 3.041199 3.871030 2.720731 3.679416 2.301281 20 O 3.279284 3.771078 3.095855 4.182136 2.384538 6 7 8 9 10 6 H 0.000000 7 C 1.986037 0.000000 8 H 2.389907 1.090627 0.000000 9 C 3.382811 1.515143 2.163570 0.000000 10 H 4.041833 2.118438 2.456880 1.090997 0.000000 11 H 3.618706 2.141725 3.056349 1.090808 1.753026 12 C 4.240776 2.522462 2.802836 1.525321 2.154336 13 H 4.127388 2.817860 3.210079 2.178978 3.071992 14 H 5.239392 3.464849 3.780296 2.162284 2.479130 15 H 4.460758 2.764743 2.601983 2.170109 2.518676 16 O 2.288917 2.522066 2.626837 3.429689 4.337022 17 O 2.743295 2.853175 2.375645 3.919019 4.576923 18 H 2.326614 2.952338 2.468198 4.268427 4.854178 19 O 1.919653 1.418271 2.066300 2.393929 2.641974 20 O 1.255435 2.225666 2.515954 3.585088 3.934026 11 12 13 14 15 11 H 0.000000 12 C 2.167056 0.000000 13 H 2.529233 1.089688 0.000000 14 H 2.512159 1.088529 1.761968 0.000000 15 H 3.075305 1.090312 1.756039 1.763147 0.000000 16 O 3.884021 3.370521 2.847280 4.412559 3.402927 17 O 4.652409 3.829960 3.596765 4.896144 3.454157 18 H 4.947161 4.482784 4.325491 5.567407 4.170814 19 O 2.587271 3.756374 4.089720 4.550154 4.090523 20 O 3.827352 4.738803 4.882059 5.663473 4.923669 16 17 18 19 20 16 O 0.000000 17 O 1.423065 0.000000 18 H 1.895401 0.966325 0.000000 19 O 3.539629 3.860149 3.629467 0.000000 20 O 3.422487 3.577502 3.027436 1.397271 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 -0.229960 0.136462 1.981607 2 1 0 -0.944194 0.693391 2.584701 3 1 0 -0.304462 -0.921485 2.225082 4 1 0 0.774806 0.483247 2.232940 5 6 0 -0.513224 0.325632 0.521354 6 1 0 -1.627988 -0.338048 0.201463 7 6 0 0.216793 -0.605614 -0.483762 8 1 0 0.063791 -0.189005 -1.480002 9 6 0 1.684052 -0.879567 -0.223454 10 1 0 2.031044 -1.576152 -0.988071 11 1 0 1.794906 -1.382460 0.738146 12 6 0 2.522754 0.393709 -0.267634 13 1 0 2.228959 1.098743 0.509561 14 1 0 3.577084 0.161110 -0.129137 15 1 0 2.412215 0.902139 -1.225789 16 8 0 -0.547634 1.678935 0.262763 17 8 0 -0.873476 1.959497 -1.093786 18 1 0 -1.715239 1.501952 -1.219776 19 8 0 -0.519013 -1.809262 -0.337767 20 8 0 -1.856552 -1.411315 -0.408433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5754537 1.5187246 1.1295483 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 516.7823991881 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 = 516.7691623633 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 0.010588 -0.020152 0.027337 Ang= 4.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.812643437 A.U. after 19 cycles NFock= 19 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 -0.000407616 0.000064403 0.000028076 2 1 -0.000126879 -0.000192211 -0.000106720 3 1 -0.000107565 -0.000091841 -0.000063242 4 1 -0.000078789 -0.000213520 0.000052389 5 6 0.002989086 0.007047774 0.001025735 6 1 -0.001302582 -0.002091765 -0.000737034 7 6 -0.001930939 -0.002084371 0.001058458 8 1 0.000911679 -0.000235588 -0.001086614 9 6 -0.000092370 0.000804597 0.000017044 10 1 -0.000098050 -0.000416989 0.000282144 11 1 -0.000227786 0.000258083 0.000283971 12 6 -0.000071757 -0.000068286 -0.000695876 13 1 0.000285123 0.000043724 -0.000041822 14 1 0.000064151 -0.000019557 0.000002897 15 1 0.000092963 -0.000021712 -0.000075212 16 8 -0.002240489 -0.006355429 -0.000761363 17 8 0.002427685 -0.001960086 0.000398233 18 1 -0.001867446 0.001206774 0.000874422 19 8 0.000101027 0.001890018 -0.001390650 20 8 0.001680556 0.002435982 0.000935162 ------------------------------------------------------------------- Cartesian Forces: Max 0.007047774 RMS 0.001614040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006919451 RMS 0.000954958 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.08930 0.00185 0.00205 0.00269 0.00387 Eigenvalues --- 0.00539 0.01008 0.01226 0.02698 0.02843 Eigenvalues --- 0.03364 0.03591 0.03820 0.04266 0.04410 Eigenvalues --- 0.04491 0.04540 0.04907 0.05846 0.06928 Eigenvalues --- 0.06984 0.10191 0.10646 0.11219 0.12020 Eigenvalues --- 0.12095 0.12554 0.13827 0.13890 0.14468 Eigenvalues --- 0.15981 0.16779 0.17516 0.18924 0.20072 Eigenvalues --- 0.23663 0.25199 0.27218 0.27424 0.28584 Eigenvalues --- 0.29025 0.30392 0.31604 0.32343 0.32521 Eigenvalues --- 0.32785 0.32888 0.33186 0.33439 0.33604 Eigenvalues --- 0.33737 0.33985 0.44054 0.48449 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72633 -0.61245 -0.14277 0.10654 0.08184 R6 D5 A35 A13 D8 1 0.07364 -0.06788 -0.06774 -0.06637 -0.06422 RFO step: Lambda0=4.789283401D-05 Lambda=-2.54834638D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05040168 RMS(Int)= 0.03109865 Iteration 2 RMS(Cart)= 0.03299570 RMS(Int)= 0.01165986 Iteration 3 RMS(Cart)= 0.01870049 RMS(Int)= 0.00109954 Iteration 4 RMS(Cart)= 0.00108392 RMS(Int)= 0.00000412 Iteration 5 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000385 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 -0.00005 0.00000 0.00004 0.00004 2.05631 R2 2.05631 0.00008 0.00000 0.00034 0.00034 2.05666 R3 2.06403 -0.00014 0.00000 0.00000 0.00000 2.06403 R4 2.83356 -0.00013 0.00000 0.00023 0.00023 2.83379 R5 2.52510 0.00031 0.00000 -0.01899 -0.01899 2.50611 R6 2.93389 0.00052 0.00000 0.00359 0.00360 2.93748 R7 2.60445 -0.00692 0.00000 -0.01520 -0.01520 2.58925 R8 2.37243 -0.00228 0.00000 0.01440 0.01440 2.38682 R9 2.06099 0.00078 0.00000 0.00211 0.00211 2.06310 R10 2.86321 -0.00016 0.00000 -0.00008 -0.00008 2.86313 R11 2.68014 -0.00224 0.00000 -0.00735 -0.00736 2.67279 R12 2.06169 0.00001 0.00000 0.00037 0.00037 2.06205 R13 2.06133 0.00010 0.00000 0.00029 0.00029 2.06161 R14 2.88244 0.00011 0.00000 -0.00095 -0.00095 2.88149 R15 2.05921 -0.00010 0.00000 0.00051 0.00051 2.05972 R16 2.05702 0.00007 0.00000 0.00041 0.00041 2.05743 R17 2.06039 0.00005 0.00000 0.00016 0.00016 2.06056 R18 2.68920 -0.00149 0.00000 0.00015 0.00015 2.68935 R19 1.82609 0.00073 0.00000 -0.00251 -0.00251 1.82358 R20 2.64046 -0.00083 0.00000 -0.00758 -0.00759 2.63287 A1 1.90568 0.00001 0.00000 -0.00170 -0.00171 1.90398 A2 1.88997 0.00007 0.00000 0.00214 0.00214 1.89210 A3 1.92964 -0.00013 0.00000 -0.00131 -0.00132 1.92832 A4 1.89672 -0.00003 0.00000 -0.00050 -0.00050 1.89622 A5 1.90458 -0.00021 0.00000 -0.00311 -0.00311 1.90147 A6 1.93673 0.00029 0.00000 0.00444 0.00444 1.94117 A7 1.90507 -0.00008 0.00000 0.00118 0.00118 1.90625 A8 2.05553 0.00001 0.00000 -0.00207 -0.00208 2.05345 A9 1.88738 0.00074 0.00000 0.00490 0.00491 1.89228 A10 1.51013 -0.00006 0.00000 0.00344 0.00345 1.51358 A11 2.00640 -0.00065 0.00000 -0.00551 -0.00551 2.00088 A12 2.07059 -0.00025 0.00000 -0.00291 -0.00291 2.06768 A13 2.33616 -0.00072 0.00000 -0.00584 -0.00583 2.33032 A14 1.87159 0.00105 0.00000 0.00738 0.00738 1.87897 A15 2.04044 -0.00016 0.00000 -0.00171 -0.00171 2.03873 A16 1.77058 -0.00027 0.00000 0.00034 0.00034 1.77093 A17 1.94106 -0.00074 0.00000 -0.00414 -0.00414 1.93692 A18 1.92350 -0.00031 0.00000 -0.00270 -0.00271 1.92079 A19 1.90845 0.00046 0.00000 0.00109 0.00109 1.90954 A20 1.87867 -0.00017 0.00000 -0.00090 -0.00090 1.87777 A21 1.91052 -0.00043 0.00000 0.00133 0.00133 1.91184 A22 1.95688 0.00071 0.00000 0.00066 0.00065 1.95754 A23 1.86622 0.00010 0.00000 -0.00220 -0.00220 1.86402 A24 1.91538 -0.00044 0.00000 0.00036 0.00036 1.91574 A25 1.93318 0.00019 0.00000 0.00057 0.00057 1.93375 A26 1.95108 0.00036 0.00000 0.00004 0.00004 1.95113 A27 1.92892 -0.00011 0.00000 0.00021 0.00021 1.92914 A28 1.93796 -0.00002 0.00000 -0.00015 -0.00015 1.93781 A29 1.88457 -0.00015 0.00000 -0.00097 -0.00097 1.88360 A30 1.87311 -0.00006 0.00000 0.00170 0.00170 1.87481 A31 1.88562 -0.00002 0.00000 -0.00086 -0.00086 1.88476 A32 1.95861 -0.00088 0.00000 -0.01458 -0.01458 1.94403 A33 1.80328 -0.00073 0.00000 -0.02355 -0.02355 1.77973 A34 1.82318 0.00005 0.00000 -0.00076 -0.00077 1.82241 A35 1.61544 0.00078 0.00000 0.00328 0.00327 1.61871 D1 -1.25355 0.00022 0.00000 0.01020 0.01020 -1.24335 D2 -2.93493 0.00033 0.00000 0.00624 0.00623 -2.92870 D3 0.94067 -0.00015 0.00000 0.00737 0.00737 0.94803 D4 0.84268 0.00002 0.00000 0.00532 0.00532 0.84801 D5 -0.83870 0.00012 0.00000 0.00136 0.00136 -0.83735 D6 3.03690 -0.00035 0.00000 0.00249 0.00249 3.03939 D7 2.93222 0.00002 0.00000 0.00546 0.00546 2.93768 D8 1.25084 0.00013 0.00000 0.00150 0.00149 1.25233 D9 -1.15675 -0.00035 0.00000 0.00263 0.00262 -1.15412 D10 -1.82658 -0.00018 0.00000 0.00002 0.00001 -1.82656 D11 0.23701 -0.00020 0.00000 -0.00081 -0.00080 0.23621 D12 2.33292 -0.00063 0.00000 -0.00344 -0.00344 2.32949 D13 -2.92992 -0.00033 0.00000 0.00203 0.00203 -2.92788 D14 -0.73755 -0.00056 0.00000 0.00143 0.00142 -0.73613 D15 1.33596 -0.00026 0.00000 0.00213 0.00213 1.33808 D16 1.43610 -0.00022 0.00000 -0.00090 -0.00090 1.43520 D17 -2.65473 -0.00044 0.00000 -0.00150 -0.00151 -2.65623 D18 -0.58121 -0.00014 0.00000 -0.00080 -0.00080 -0.58202 D19 -0.59976 0.00062 0.00000 0.00408 0.00408 -0.59568 D20 1.59260 0.00039 0.00000 0.00348 0.00348 1.59607 D21 -2.61708 0.00070 0.00000 0.00418 0.00418 -2.61290 D22 -3.09394 0.00083 0.00000 0.02174 0.02175 -3.07219 D23 -0.96069 0.00085 0.00000 0.02323 0.02322 -0.93747 D24 0.78900 0.00022 0.00000 0.02243 0.02244 0.81145 D25 0.23761 0.00011 0.00000 -0.00009 -0.00009 0.23753 D26 3.10115 -0.00074 0.00000 -0.06166 -0.06165 3.03950 D27 1.07875 -0.00054 0.00000 -0.05926 -0.05926 1.01949 D28 -1.07385 -0.00096 0.00000 -0.06140 -0.06140 -1.13525 D29 -1.02478 -0.00006 0.00000 -0.05644 -0.05644 -1.08123 D30 -3.04719 0.00014 0.00000 -0.05405 -0.05405 -3.10124 D31 1.08340 -0.00029 0.00000 -0.05619 -0.05619 1.02721 D32 1.10344 -0.00063 0.00000 -0.06181 -0.06181 1.04162 D33 -0.91897 -0.00043 0.00000 -0.05942 -0.05942 -0.97839 D34 -3.07157 -0.00085 0.00000 -0.06156 -0.06156 -3.13313 D35 0.83391 0.00004 0.00000 -0.00134 -0.00134 0.83257 D36 -1.14476 -0.00090 0.00000 -0.00883 -0.00882 -1.15358 D37 2.99968 -0.00007 0.00000 -0.00262 -0.00262 2.99706 D38 1.09329 0.00012 0.00000 0.00001 0.00001 1.09330 D39 -3.09026 0.00009 0.00000 -0.00104 -0.00104 -3.09130 D40 -0.99797 -0.00003 0.00000 -0.00208 -0.00208 -1.00004 D41 -3.10307 0.00006 0.00000 -0.00046 -0.00046 -3.10353 D42 -1.00344 0.00003 0.00000 -0.00151 -0.00151 -1.00495 D43 1.08886 -0.00009 0.00000 -0.00254 -0.00254 1.08632 D44 -1.04651 0.00002 0.00000 -0.00259 -0.00259 -1.04910 D45 1.05312 0.00000 0.00000 -0.00364 -0.00364 1.04948 D46 -3.13777 -0.00012 0.00000 -0.00467 -0.00467 3.14074 D47 0.97457 0.00398 0.00000 0.50812 0.50812 1.48269 D48 -0.63093 -0.00061 0.00000 -0.00045 -0.00044 -0.63137 Item Value Threshold Converged? Maximum Force 0.006919 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.646616 0.001800 NO RMS Displacement 0.090030 0.001200 NO Predicted change in Energy=-1.623684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371334 0.077577 1.969807 2 1 0 -1.174790 0.546216 2.534525 3 1 0 -0.368230 -0.991180 2.175290 4 1 0 0.578229 0.500425 2.305239 5 6 0 -0.570632 0.289975 0.498789 6 1 0 -1.593904 -0.445813 0.086138 7 6 0 0.307038 -0.544128 -0.476035 8 1 0 0.193931 -0.114680 -1.473375 9 6 0 1.770306 -0.699676 -0.115222 10 1 0 2.215497 -1.389875 -0.833644 11 1 0 1.856308 -1.167576 0.866544 12 6 0 2.515309 0.630342 -0.148186 13 1 0 2.121083 1.333237 0.585660 14 1 0 3.572517 0.481205 0.064971 15 1 0 2.432516 1.101000 -1.128287 16 8 0 -0.704405 1.634215 0.269660 17 8 0 -0.988181 1.901607 -1.099029 18 1 0 -1.946990 1.796656 -1.128857 19 8 0 -0.328444 -1.806306 -0.416568 20 8 0 -1.683151 -1.520257 -0.571819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088151 0.000000 3 H 1.088336 1.772901 0.000000 4 H 1.092239 1.768543 1.771315 0.000000 5 C 1.499575 2.138899 2.119665 2.151147 0.000000 6 H 2.305823 2.674767 2.482792 3.246219 1.326179 7 C 2.613206 3.528192 2.772249 2.983308 1.554450 8 H 3.494565 4.286425 3.794342 3.847592 2.153539 9 C 3.088380 4.152951 3.147182 2.952952 2.614652 10 H 4.087108 5.156265 3.986012 4.013287 3.515649 11 H 2.780285 3.860933 2.586987 2.546676 2.854774 12 C 3.622727 4.562987 4.042607 3.128651 3.171350 13 H 3.115235 3.908997 3.758526 2.455795 2.888126 14 H 4.398326 5.351621 4.706468 3.739643 4.170185 15 H 4.301993 5.170748 4.809887 3.948186 3.510560 16 O 2.329067 2.556290 3.261462 2.659739 1.370174 17 O 3.622891 3.882605 4.412904 4.000749 2.307538 18 H 3.878097 3.947184 4.602380 4.455330 2.610303 19 O 3.040664 3.867766 2.717304 3.681209 2.300201 20 O 3.276248 3.765384 3.091205 4.180247 2.379252 6 7 8 9 10 6 H 0.000000 7 C 1.984763 0.000000 8 H 2.395429 1.091745 0.000000 9 C 3.379778 1.515101 2.161425 0.000000 10 H 4.030978 2.117873 2.474289 1.091192 0.000000 11 H 3.610254 2.142765 3.057337 1.090959 1.751877 12 C 4.254251 2.522563 2.774884 1.524817 2.154302 13 H 4.149177 2.818236 3.170174 2.178765 3.072243 14 H 5.248972 3.465162 3.759845 2.162155 2.479910 15 H 4.481016 2.765779 2.570647 2.169621 2.517611 16 O 2.269670 2.514808 2.627510 3.423357 4.346059 17 O 2.698500 2.836783 2.367052 3.917116 4.600852 18 H 2.574791 3.314528 2.890578 4.591015 5.250470 19 O 1.924848 1.414379 2.061872 2.391692 2.611323 20 O 1.263053 2.218750 2.512346 3.578854 3.909604 11 12 13 14 15 11 H 0.000000 12 C 2.167134 0.000000 13 H 2.530429 1.089957 0.000000 14 H 2.511249 1.088745 1.761741 0.000000 15 H 3.075354 1.090399 1.757424 1.762842 0.000000 16 O 3.842337 3.398369 2.858991 4.434342 3.475463 17 O 4.623255 3.846383 3.581724 4.916544 3.513260 18 H 5.218561 4.715307 4.438868 5.798327 4.434412 19 O 2.612947 3.754493 4.106260 4.547756 4.072084 20 O 3.836801 4.736202 4.894321 5.659805 4.911145 16 17 18 19 20 16 O 0.000000 17 O 1.423143 0.000000 18 H 1.877832 0.964997 0.000000 19 O 3.528376 3.827483 4.013525 0.000000 20 O 3.408331 3.531301 3.373694 1.393254 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 -0.280622 0.102634 1.984735 2 1 0 -1.054086 0.590373 2.574596 3 1 0 -0.274085 -0.960822 2.216025 4 1 0 0.686007 0.526920 2.265085 5 6 0 -0.547230 0.280665 0.519829 6 1 0 -1.592902 -0.457824 0.173484 7 6 0 0.279086 -0.582880 -0.474054 8 1 0 0.121965 -0.176974 -1.475283 9 6 0 1.756697 -0.739741 -0.178093 10 1 0 2.163831 -1.450220 -0.899315 11 1 0 1.885793 -1.184277 0.809791 12 6 0 2.507010 0.583906 -0.278369 13 1 0 2.151580 1.307099 0.455570 14 1 0 3.572147 0.432680 -0.111098 15 1 0 2.381213 1.031216 -1.264806 16 8 0 -0.683806 1.619846 0.264251 17 8 0 -1.029699 1.855920 -1.095883 18 1 0 -1.989445 1.756906 -1.078425 19 8 0 -0.360197 -1.838822 -0.354080 20 8 0 -1.719005 -1.547266 -0.453027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5791406 1.5101972 1.1287242 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 516.6167448252 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 = 516.6037765210 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 -0.002270 0.005142 -0.039873 Ang= -4.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.814000144 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000011028 0.000019816 -0.000061661 2 1 -0.000006350 -0.000003989 0.000051194 3 1 0.000036116 -0.000009107 -0.000007902 4 1 0.000048050 0.000059072 -0.000022290 5 6 0.000451148 -0.001770399 -0.000391360 6 1 0.000268366 0.000284667 0.000071712 7 6 0.000147934 0.000496906 -0.000317342 8 1 -0.000255805 0.000363013 0.000396322 9 6 -0.000083503 -0.000164805 0.000068041 10 1 -0.000071398 -0.000215745 0.000151535 11 1 0.000050432 0.000230857 0.000180379 12 6 -0.000044690 -0.000059029 -0.000178357 13 1 -0.000031949 0.000026766 0.000044164 14 1 -0.000003020 0.000008739 0.000012349 15 1 0.000018141 -0.000006970 -0.000012309 16 8 -0.000917498 0.001976920 -0.000786646 17 8 0.000435099 -0.000805921 0.000865723 18 1 0.000141041 0.000406277 0.000106352 19 8 -0.000444043 -0.000304111 -0.000198043 20 8 0.000250901 -0.000532959 0.000028136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976920 RMS 0.000455728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550305 RMS 0.000241943 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08937 0.00190 0.00205 0.00271 0.00392 Eigenvalues --- 0.00567 0.01052 0.01262 0.02713 0.02845 Eigenvalues --- 0.03366 0.03596 0.03820 0.04266 0.04410 Eigenvalues --- 0.04491 0.04540 0.04910 0.05846 0.06928 Eigenvalues --- 0.06997 0.10191 0.10646 0.11224 0.12020 Eigenvalues --- 0.12095 0.12557 0.13829 0.13890 0.14471 Eigenvalues --- 0.15981 0.16781 0.17539 0.18925 0.20083 Eigenvalues --- 0.23702 0.25199 0.27221 0.27427 0.28588 Eigenvalues --- 0.29045 0.30403 0.31709 0.32343 0.32524 Eigenvalues --- 0.32785 0.32889 0.33186 0.33440 0.33604 Eigenvalues --- 0.33737 0.33985 0.44060 0.48451 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72607 -0.61226 -0.14334 0.10709 0.08282 R6 A35 D5 A13 D8 1 0.07405 -0.06866 -0.06819 -0.06618 -0.06456 RFO step: Lambda0=1.375845578D-06 Lambda=-2.46784310D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04150688 RMS(Int)= 0.00170048 Iteration 2 RMS(Cart)= 0.00161278 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00001023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 0.00003 0.00000 0.00023 0.00023 2.05654 R2 2.05666 0.00001 0.00000 -0.00009 -0.00009 2.05656 R3 2.06403 0.00006 0.00000 0.00039 0.00039 2.06442 R4 2.83379 -0.00004 0.00000 -0.00033 -0.00033 2.83345 R5 2.50611 -0.00006 0.00000 0.00126 0.00124 2.50736 R6 2.93748 -0.00045 0.00000 -0.00421 -0.00421 2.93328 R7 2.58925 0.00155 0.00000 0.00927 0.00927 2.59852 R8 2.38682 0.00037 0.00000 -0.00335 -0.00335 2.38347 R9 2.06310 -0.00019 0.00000 -0.00132 -0.00132 2.06178 R10 2.86313 -0.00008 0.00000 -0.00031 -0.00031 2.86282 R11 2.67279 0.00039 0.00000 0.00310 0.00310 2.67589 R12 2.06205 0.00001 0.00000 0.00001 0.00001 2.06206 R13 2.06161 0.00007 0.00000 0.00006 0.00006 2.06167 R14 2.88149 -0.00005 0.00000 -0.00044 -0.00044 2.88105 R15 2.05972 0.00006 0.00000 0.00062 0.00062 2.06034 R16 2.05743 0.00000 0.00000 0.00008 0.00008 2.05751 R17 2.06056 0.00001 0.00000 -0.00007 -0.00007 2.06049 R18 2.68935 -0.00113 0.00000 -0.00679 -0.00679 2.68256 R19 1.82358 -0.00019 0.00000 -0.00183 -0.00183 1.82175 R20 2.63287 -0.00038 0.00000 -0.00018 -0.00017 2.63270 A1 1.90398 -0.00001 0.00000 -0.00025 -0.00025 1.90373 A2 1.89210 0.00000 0.00000 -0.00039 -0.00039 1.89171 A3 1.92832 0.00008 0.00000 0.00135 0.00135 1.92967 A4 1.89622 0.00002 0.00000 0.00096 0.00096 1.89718 A5 1.90147 0.00000 0.00000 0.00069 0.00069 1.90216 A6 1.94117 -0.00009 0.00000 -0.00235 -0.00235 1.93883 A7 1.90625 0.00001 0.00000 0.00075 0.00076 1.90701 A8 2.05345 0.00002 0.00000 0.00062 0.00063 2.05408 A9 1.89228 -0.00015 0.00000 -0.00586 -0.00587 1.88641 A10 1.51358 -0.00009 0.00000 -0.00034 -0.00037 1.51321 A11 2.00088 0.00018 0.00000 0.00582 0.00583 2.00672 A12 2.06768 0.00008 0.00000 0.00126 0.00125 2.06893 A13 2.33032 0.00011 0.00000 0.00094 0.00087 2.33119 A14 1.87897 -0.00018 0.00000 -0.00305 -0.00305 1.87592 A15 2.03873 -0.00018 0.00000 -0.00164 -0.00164 2.03710 A16 1.77093 0.00016 0.00000 -0.00013 -0.00015 1.77078 A17 1.93692 0.00029 0.00000 0.00535 0.00535 1.94227 A18 1.92079 0.00000 0.00000 0.00178 0.00178 1.92257 A19 1.90954 -0.00010 0.00000 -0.00264 -0.00263 1.90691 A20 1.87777 0.00004 0.00000 0.00058 0.00058 1.87836 A21 1.91184 0.00009 0.00000 0.00131 0.00131 1.91315 A22 1.95754 -0.00017 0.00000 -0.00231 -0.00231 1.95523 A23 1.86402 -0.00003 0.00000 -0.00062 -0.00062 1.86341 A24 1.91574 0.00009 0.00000 0.00389 0.00390 1.91963 A25 1.93375 -0.00001 0.00000 -0.00267 -0.00267 1.93108 A26 1.95113 -0.00002 0.00000 -0.00225 -0.00225 1.94888 A27 1.92914 0.00001 0.00000 0.00106 0.00106 1.93020 A28 1.93781 0.00000 0.00000 0.00038 0.00038 1.93819 A29 1.88360 0.00000 0.00000 -0.00004 -0.00004 1.88356 A30 1.87481 0.00001 0.00000 0.00077 0.00077 1.87559 A31 1.88476 -0.00001 0.00000 0.00013 0.00013 1.88489 A32 1.94403 -0.00043 0.00000 -0.00264 -0.00264 1.94138 A33 1.77973 -0.00003 0.00000 -0.00357 -0.00357 1.77616 A34 1.82241 -0.00002 0.00000 0.00158 0.00155 1.82396 A35 1.61871 -0.00009 0.00000 0.00191 0.00187 1.62058 D1 -1.24335 -0.00007 0.00000 0.00570 0.00569 -1.23766 D2 -2.92870 0.00002 0.00000 0.00543 0.00544 -2.92326 D3 0.94803 0.00005 0.00000 0.00955 0.00955 0.95758 D4 0.84801 -0.00004 0.00000 0.00665 0.00664 0.85465 D5 -0.83735 0.00006 0.00000 0.00638 0.00639 -0.83095 D6 3.03939 0.00008 0.00000 0.01050 0.01050 3.04989 D7 2.93768 -0.00007 0.00000 0.00684 0.00683 2.94451 D8 1.25233 0.00003 0.00000 0.00657 0.00658 1.25891 D9 -1.15412 0.00006 0.00000 0.01069 0.01069 -1.14344 D10 -1.82656 0.00007 0.00000 0.01801 0.01802 -1.80854 D11 0.23621 0.00006 0.00000 0.01864 0.01865 0.25486 D12 2.32949 0.00014 0.00000 0.02103 0.02103 2.35052 D13 -2.92788 0.00002 0.00000 -0.00326 -0.00326 -2.93115 D14 -0.73613 0.00013 0.00000 0.00013 0.00014 -0.73599 D15 1.33808 0.00002 0.00000 -0.00404 -0.00403 1.33405 D16 1.43520 0.00006 0.00000 -0.00402 -0.00401 1.43119 D17 -2.65623 0.00017 0.00000 -0.00062 -0.00061 -2.65684 D18 -0.58202 0.00006 0.00000 -0.00479 -0.00478 -0.58680 D19 -0.59568 -0.00010 0.00000 -0.01080 -0.01080 -0.60648 D20 1.59607 0.00000 0.00000 -0.00741 -0.00740 1.58867 D21 -2.61290 -0.00011 0.00000 -0.01158 -0.01157 -2.62447 D22 -3.07219 -0.00022 0.00000 -0.03563 -0.03562 -3.10781 D23 -0.93747 -0.00020 0.00000 -0.03509 -0.03509 -0.97256 D24 0.81145 -0.00016 0.00000 -0.03113 -0.03113 0.78031 D25 0.23753 -0.00002 0.00000 -0.02103 -0.02103 0.21650 D26 3.03950 -0.00010 0.00000 -0.05318 -0.05318 2.98632 D27 1.01949 -0.00014 0.00000 -0.05345 -0.05345 0.96604 D28 -1.13525 -0.00007 0.00000 -0.04937 -0.04937 -1.18462 D29 -1.08123 -0.00024 0.00000 -0.05406 -0.05406 -1.13529 D30 -3.10124 -0.00028 0.00000 -0.05434 -0.05434 3.12761 D31 1.02721 -0.00021 0.00000 -0.05026 -0.05026 0.97695 D32 1.04162 -0.00012 0.00000 -0.05011 -0.05011 0.99151 D33 -0.97839 -0.00015 0.00000 -0.05038 -0.05038 -1.02877 D34 -3.13313 -0.00009 0.00000 -0.04630 -0.04630 3.10376 D35 0.83257 0.00003 0.00000 -0.00405 -0.00405 0.82851 D36 -1.15358 0.00016 0.00000 -0.00121 -0.00121 -1.15479 D37 2.99706 -0.00014 0.00000 -0.00731 -0.00731 2.98975 D38 1.09330 -0.00001 0.00000 -0.00978 -0.00978 1.08352 D39 -3.09130 -0.00001 0.00000 -0.01061 -0.01061 -3.10191 D40 -1.00004 -0.00001 0.00000 -0.00950 -0.00950 -1.00955 D41 -3.10353 -0.00001 0.00000 -0.00792 -0.00792 -3.11144 D42 -1.00495 -0.00002 0.00000 -0.00874 -0.00874 -1.01369 D43 1.08632 -0.00001 0.00000 -0.00764 -0.00764 1.07868 D44 -1.04910 0.00001 0.00000 -0.00789 -0.00789 -1.05699 D45 1.04948 0.00000 0.00000 -0.00872 -0.00872 1.04076 D46 3.14074 0.00000 0.00000 -0.00761 -0.00762 3.13313 D47 1.48269 0.00072 0.00000 0.15116 0.15116 1.63385 D48 -0.63137 0.00017 0.00000 0.01169 0.01169 -0.61968 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.247574 0.001800 NO RMS Displacement 0.041911 0.001200 NO Predicted change in Energy=-1.293404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388768 0.053083 1.975450 2 1 0 -1.202246 0.506225 2.538700 3 1 0 -0.370866 -1.016653 2.174728 4 1 0 0.552435 0.489032 2.318260 5 6 0 -0.580640 0.272131 0.504599 6 1 0 -1.595298 -0.470058 0.080191 7 6 0 0.308805 -0.546976 -0.468719 8 1 0 0.193087 -0.112500 -1.462815 9 6 0 1.770679 -0.690607 -0.098131 10 1 0 2.215597 -1.414091 -0.783209 11 1 0 1.854619 -1.113374 0.904107 12 6 0 2.515821 0.636586 -0.185768 13 1 0 2.112058 1.371606 0.510967 14 1 0 3.570785 0.499482 0.045986 15 1 0 2.443371 1.061001 -1.187523 16 8 0 -0.719271 1.623070 0.288766 17 8 0 -0.949815 1.903453 -1.083588 18 1 0 -1.912843 1.927666 -1.120206 19 8 0 -0.313347 -1.817916 -0.416280 20 8 0 -1.671489 -1.548197 -0.569912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088272 0.000000 3 H 1.088286 1.772801 0.000000 4 H 1.092444 1.768558 1.772053 0.000000 5 C 1.499400 2.139803 2.119976 2.149481 0.000000 6 H 2.306816 2.674300 2.486983 3.246777 1.326838 7 C 2.611635 3.526623 2.769541 2.983273 1.552223 8 H 3.491080 4.282743 3.790416 3.845451 2.148793 9 C 3.084805 4.150128 3.139810 2.952052 2.611293 10 H 4.067618 5.138515 3.949321 4.000886 3.510091 11 H 2.746121 3.826149 2.564491 2.502641 2.830144 12 C 3.667149 4.611263 4.078984 3.185406 3.193354 13 H 3.183919 3.980602 3.825806 2.545126 2.908523 14 H 4.427207 5.384746 4.729358 3.778065 4.182863 15 H 4.363635 5.242426 4.851939 4.024090 3.553904 16 O 2.327874 2.557891 3.262878 2.649929 1.375077 17 O 3.618889 3.890621 4.413482 3.978682 2.306478 18 H 3.926825 3.989114 4.680096 4.468816 2.674987 19 O 3.037548 3.863118 2.712684 3.680937 2.299513 20 O 3.269302 3.755570 3.083375 4.175844 2.378680 6 7 8 9 10 6 H 0.000000 7 C 1.983136 0.000000 8 H 2.388940 1.091049 0.000000 9 C 3.377905 1.514939 2.164570 0.000000 10 H 4.019898 2.118171 2.499309 1.091198 0.000000 11 H 3.604805 2.143595 3.060189 1.090990 1.751506 12 C 4.265759 2.520279 2.754464 1.524586 2.156930 13 H 4.161945 2.809353 3.127433 2.177215 3.073389 14 H 5.256386 3.464175 3.749646 2.162745 2.487139 15 H 4.501343 2.767425 2.552776 2.169660 2.518220 16 O 2.278620 2.517901 2.629189 3.420913 4.357399 17 O 2.721137 2.822551 2.348213 3.886047 4.595232 18 H 2.700161 3.388807 2.952050 4.633393 5.322117 19 O 1.925254 1.416019 2.064014 2.390649 2.587135 20 O 1.261278 2.221316 2.516971 3.578624 3.895242 11 12 13 14 15 11 H 0.000000 12 C 2.165035 0.000000 13 H 2.529024 1.090284 0.000000 14 H 2.506572 1.088786 1.762014 0.000000 15 H 3.073996 1.090362 1.758156 1.762927 0.000000 16 O 3.806794 3.415283 2.851146 4.441394 3.535202 17 O 4.573514 3.797587 3.492926 4.866508 3.497747 18 H 5.247813 4.706711 4.378328 5.785317 4.442098 19 O 2.634365 3.752587 4.112837 4.546482 4.059861 20 O 3.846458 4.738608 4.899875 5.661603 4.911357 16 17 18 19 20 16 O 0.000000 17 O 1.419549 0.000000 18 H 1.871522 0.964028 0.000000 19 O 3.535852 3.833925 4.133194 0.000000 20 O 3.420669 3.563504 3.527421 1.393162 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 -0.346948 0.078631 1.981152 2 1 0 -1.127673 0.573447 2.555574 3 1 0 -0.369191 -0.988020 2.195923 4 1 0 0.619249 0.479316 2.296347 5 6 0 -0.563139 0.284987 0.511840 6 1 0 -1.617370 -0.419684 0.121284 7 6 0 0.268786 -0.584363 -0.468735 8 1 0 0.148582 -0.159335 -1.466377 9 6 0 1.731488 -0.784221 -0.128733 10 1 0 2.129987 -1.535298 -0.812687 11 1 0 1.820626 -1.196099 0.877582 12 6 0 2.529220 0.509070 -0.252758 13 1 0 2.172577 1.270102 0.441760 14 1 0 3.582566 0.330924 -0.042564 15 1 0 2.451639 0.922118 -1.258871 16 8 0 -0.650121 1.637416 0.279015 17 8 0 -0.900121 1.908051 -1.091889 18 1 0 -1.861882 1.972274 -1.107383 19 8 0 -0.404551 -1.827125 -0.383477 20 8 0 -1.753402 -1.502639 -0.510797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5702229 1.5135397 1.1281777 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 516.4075289705 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 = 516.3946543115 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.005666 0.012393 0.016476 Ang= -2.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.814097654 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000001276 -0.000015640 0.000017664 2 1 -0.000002234 -0.000011574 -0.000038685 3 1 -0.000003417 0.000004142 0.000009831 4 1 -0.000006456 -0.000001495 -0.000007635 5 6 -0.000114728 0.001081624 0.000305947 6 1 -0.000170039 -0.000060096 -0.000082981 7 6 -0.000146936 -0.000484617 0.000190812 8 1 0.000188189 -0.000128176 -0.000208696 9 6 0.000023645 0.000074467 -0.000085048 10 1 0.000005721 0.000047261 -0.000044563 11 1 -0.000008765 -0.000058975 -0.000089355 12 6 0.000029856 0.000041252 0.000045401 13 1 -0.000050612 -0.000018385 0.000015009 14 1 -0.000002711 -0.000000499 0.000009732 15 1 -0.000003150 0.000000096 0.000005445 16 8 0.000326188 -0.001431638 0.000820081 17 8 -0.000227346 0.000219142 -0.000945148 18 1 -0.000132386 0.000118482 0.000006823 19 8 0.000371516 0.000226905 0.000062501 20 8 -0.000075057 0.000397724 0.000012865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431638 RMS 0.000315023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051339 RMS 0.000175265 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08993 0.00196 0.00204 0.00234 0.00411 Eigenvalues --- 0.00505 0.01021 0.01223 0.02694 0.02841 Eigenvalues --- 0.03365 0.03581 0.03819 0.04266 0.04410 Eigenvalues --- 0.04491 0.04540 0.04903 0.05847 0.06928 Eigenvalues --- 0.06982 0.10192 0.10647 0.11227 0.12021 Eigenvalues --- 0.12095 0.12574 0.13826 0.13893 0.14465 Eigenvalues --- 0.15982 0.16787 0.17504 0.18924 0.20072 Eigenvalues --- 0.23621 0.25208 0.27244 0.27424 0.28582 Eigenvalues --- 0.29011 0.30375 0.31630 0.32343 0.32522 Eigenvalues --- 0.32785 0.32889 0.33187 0.33439 0.33608 Eigenvalues --- 0.33744 0.33988 0.44099 0.48445 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72636 -0.61170 -0.14459 0.10641 0.08000 R6 A35 D5 A13 D8 1 0.07246 -0.06939 -0.06800 -0.06536 -0.06456 RFO step: Lambda0=3.501897547D-07 Lambda=-4.90189786D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01680830 RMS(Int)= 0.00067899 Iteration 2 RMS(Cart)= 0.00063712 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 -0.00002 0.00000 -0.00006 -0.00006 2.05648 R2 2.05656 0.00000 0.00000 -0.00003 -0.00003 2.05653 R3 2.06442 -0.00001 0.00000 -0.00004 -0.00004 2.06438 R4 2.83345 -0.00002 0.00000 0.00030 0.00030 2.83376 R5 2.50736 -0.00006 0.00000 -0.00140 -0.00140 2.50596 R6 2.93328 0.00026 0.00000 0.00183 0.00183 2.93510 R7 2.59852 -0.00105 0.00000 -0.00447 -0.00447 2.59405 R8 2.38347 -0.00024 0.00000 0.00101 0.00101 2.38448 R9 2.06178 0.00012 0.00000 0.00063 0.00063 2.06241 R10 2.86282 -0.00005 0.00000 -0.00004 -0.00004 2.86278 R11 2.67589 -0.00039 0.00000 -0.00208 -0.00208 2.67381 R12 2.06206 0.00000 0.00000 -0.00003 -0.00003 2.06204 R13 2.06167 -0.00006 0.00000 -0.00010 -0.00010 2.06157 R14 2.88105 0.00000 0.00000 0.00014 0.00014 2.88119 R15 2.06034 0.00001 0.00000 -0.00004 -0.00004 2.06030 R16 2.05751 0.00000 0.00000 -0.00003 -0.00003 2.05747 R17 2.06049 0.00000 0.00000 0.00001 0.00001 2.06049 R18 2.68256 0.00103 0.00000 0.00624 0.00624 2.68880 R19 1.82175 0.00013 0.00000 -0.00017 -0.00017 1.82158 R20 2.63270 0.00022 0.00000 0.00062 0.00062 2.63331 A1 1.90373 0.00001 0.00000 -0.00003 -0.00003 1.90369 A2 1.89171 0.00002 0.00000 0.00029 0.00029 1.89200 A3 1.92967 -0.00005 0.00000 -0.00036 -0.00036 1.92931 A4 1.89718 0.00000 0.00000 -0.00006 -0.00006 1.89712 A5 1.90216 0.00002 0.00000 -0.00036 -0.00036 1.90180 A6 1.93883 0.00000 0.00000 0.00054 0.00054 1.93936 A7 1.90701 0.00007 0.00000 0.00211 0.00211 1.90912 A8 2.05408 -0.00008 0.00000 -0.00149 -0.00149 2.05259 A9 1.88641 0.00008 0.00000 0.00092 0.00092 1.88733 A10 1.51321 0.00005 0.00000 -0.00023 -0.00023 1.51298 A11 2.00672 -0.00015 0.00000 -0.00047 -0.00047 2.00625 A12 2.06893 0.00001 0.00000 -0.00077 -0.00076 2.06816 A13 2.33119 -0.00013 0.00000 -0.00116 -0.00116 2.33003 A14 1.87592 0.00012 0.00000 0.00133 0.00133 1.87725 A15 2.03710 0.00000 0.00000 0.00012 0.00012 2.03721 A16 1.77078 -0.00004 0.00000 -0.00046 -0.00046 1.77031 A17 1.94227 -0.00015 0.00000 -0.00196 -0.00196 1.94030 A18 1.92257 0.00000 0.00000 -0.00023 -0.00022 1.92234 A19 1.90691 0.00007 0.00000 0.00134 0.00134 1.90825 A20 1.87836 0.00001 0.00000 0.00043 0.00043 1.87878 A21 1.91315 0.00000 0.00000 -0.00057 -0.00057 1.91258 A22 1.95523 -0.00004 0.00000 -0.00004 -0.00004 1.95519 A23 1.86341 -0.00001 0.00000 0.00021 0.00021 1.86362 A24 1.91963 0.00004 0.00000 -0.00016 -0.00016 1.91948 A25 1.93108 0.00000 0.00000 0.00015 0.00015 1.93123 A26 1.94888 -0.00008 0.00000 -0.00037 -0.00037 1.94851 A27 1.93020 0.00001 0.00000 -0.00001 -0.00001 1.93019 A28 1.93819 0.00001 0.00000 0.00013 0.00013 1.93832 A29 1.88356 0.00003 0.00000 0.00023 0.00023 1.88380 A30 1.87559 0.00002 0.00000 -0.00014 -0.00014 1.87544 A31 1.88489 0.00000 0.00000 0.00018 0.00018 1.88507 A32 1.94138 0.00045 0.00000 -0.00180 -0.00180 1.93959 A33 1.77616 0.00002 0.00000 -0.00516 -0.00516 1.77100 A34 1.82396 -0.00008 0.00000 -0.00097 -0.00097 1.82299 A35 1.62058 0.00013 0.00000 0.00057 0.00057 1.62115 D1 -1.23766 0.00005 0.00000 0.00257 0.00257 -1.23509 D2 -2.92326 -0.00002 0.00000 0.00227 0.00227 -2.92099 D3 0.95758 -0.00003 0.00000 0.00398 0.00398 0.96156 D4 0.85465 0.00005 0.00000 0.00208 0.00208 0.85673 D5 -0.83095 -0.00002 0.00000 0.00178 0.00178 -0.82917 D6 3.04989 -0.00004 0.00000 0.00349 0.00349 3.05338 D7 2.94451 0.00006 0.00000 0.00210 0.00210 2.94661 D8 1.25891 -0.00001 0.00000 0.00180 0.00180 1.26071 D9 -1.14344 -0.00003 0.00000 0.00351 0.00351 -1.13993 D10 -1.80854 -0.00001 0.00000 0.00381 0.00381 -1.80473 D11 0.25486 -0.00007 0.00000 0.00240 0.00240 0.25725 D12 2.35052 -0.00006 0.00000 0.00133 0.00133 2.35185 D13 -2.93115 0.00005 0.00000 -0.00071 -0.00071 -2.93185 D14 -0.73599 -0.00004 0.00000 -0.00214 -0.00214 -0.73813 D15 1.33405 0.00002 0.00000 -0.00075 -0.00075 1.33331 D16 1.43119 -0.00005 0.00000 -0.00278 -0.00278 1.42841 D17 -2.65684 -0.00014 0.00000 -0.00421 -0.00421 -2.66106 D18 -0.58680 -0.00008 0.00000 -0.00282 -0.00282 -0.58962 D19 -0.60648 0.00009 0.00000 -0.00194 -0.00194 -0.60843 D20 1.58867 0.00000 0.00000 -0.00338 -0.00338 1.58529 D21 -2.62447 0.00006 0.00000 -0.00198 -0.00198 -2.62645 D22 -3.10781 0.00015 0.00000 0.01129 0.01129 -3.09653 D23 -0.97256 0.00020 0.00000 0.01440 0.01440 -0.95816 D24 0.78031 0.00017 0.00000 0.01336 0.01336 0.79367 D25 0.21650 0.00005 0.00000 -0.00145 -0.00145 0.21504 D26 2.98632 0.00004 0.00000 0.02077 0.02077 3.00709 D27 0.96604 0.00004 0.00000 0.02058 0.02058 0.98662 D28 -1.18462 0.00007 0.00000 0.02083 0.02083 -1.16379 D29 -1.13529 0.00008 0.00000 0.02099 0.02099 -1.11430 D30 3.12761 0.00009 0.00000 0.02081 0.02081 -3.13477 D31 0.97695 0.00011 0.00000 0.02105 0.02105 0.99801 D32 0.99151 0.00003 0.00000 0.02033 0.02033 1.01185 D33 -1.02877 0.00004 0.00000 0.02015 0.02015 -1.00862 D34 3.10376 0.00006 0.00000 0.02039 0.02039 3.12415 D35 0.82851 0.00000 0.00000 0.00208 0.00208 0.83060 D36 -1.15479 -0.00013 0.00000 0.00089 0.00089 -1.15390 D37 2.98975 0.00001 0.00000 0.00261 0.00260 2.99236 D38 1.08352 -0.00002 0.00000 -0.00157 -0.00157 1.08195 D39 -3.10191 -0.00002 0.00000 -0.00153 -0.00153 -3.10344 D40 -1.00955 0.00000 0.00000 -0.00123 -0.00123 -1.01078 D41 -3.11144 -0.00001 0.00000 -0.00117 -0.00117 -3.11262 D42 -1.01369 -0.00001 0.00000 -0.00113 -0.00113 -1.01482 D43 1.07868 0.00001 0.00000 -0.00083 -0.00083 1.07785 D44 -1.05699 0.00000 0.00000 -0.00092 -0.00092 -1.05791 D45 1.04076 0.00000 0.00000 -0.00087 -0.00087 1.03989 D46 3.13313 0.00002 0.00000 -0.00057 -0.00057 3.13255 D47 1.63385 0.00021 0.00000 0.08011 0.08011 1.71396 D48 -0.61968 -0.00013 0.00000 -0.00117 -0.00117 -0.62086 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.109292 0.001800 NO RMS Displacement 0.016751 0.001200 NO Predicted change in Energy=-2.460865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382979 0.059195 1.970960 2 1 0 -1.196332 0.514012 2.532983 3 1 0 -0.363096 -1.009416 2.175913 4 1 0 0.558158 0.498325 2.309795 5 6 0 -0.578350 0.269581 0.499143 6 1 0 -1.593510 -0.473192 0.079290 7 6 0 0.310142 -0.557039 -0.470228 8 1 0 0.193546 -0.130770 -1.468134 9 6 0 1.773082 -0.696184 -0.102227 10 1 0 2.222337 -1.408696 -0.795898 11 1 0 1.859610 -1.130149 0.894934 12 6 0 2.510063 0.636566 -0.174451 13 1 0 2.100979 1.360950 0.530241 14 1 0 3.565680 0.503415 0.056545 15 1 0 2.435484 1.071970 -1.171326 16 8 0 -0.714855 1.616893 0.274508 17 8 0 -0.963608 1.885025 -1.100533 18 1 0 -1.922278 1.985501 -1.105870 19 8 0 -0.311619 -1.826450 -0.406960 20 8 0 -1.669781 -1.556576 -0.563080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088243 0.000000 3 H 1.088269 1.772742 0.000000 4 H 1.092421 1.768698 1.771981 0.000000 5 C 1.499560 2.139662 2.119841 2.149985 0.000000 6 H 2.308080 2.674496 2.489433 3.247872 1.326099 7 C 2.611429 3.526456 2.767663 2.983930 1.553190 8 H 3.492253 4.284442 3.789583 3.847265 2.150879 9 C 3.085012 4.150461 3.138677 2.953091 2.612198 10 H 4.074050 5.144468 3.959236 4.006439 3.512491 11 H 2.757096 3.837350 2.568250 2.519432 2.838934 12 C 3.647717 4.591578 4.060605 3.162361 3.182248 13 H 3.152822 3.949752 3.794540 2.508233 2.893243 14 H 4.410695 5.367459 4.713349 3.757972 4.174153 15 H 4.340900 5.217596 4.834069 3.996452 3.538006 16 O 2.326912 2.559077 3.261376 2.648425 1.372714 17 O 3.620063 3.890536 4.412878 3.983597 2.305871 18 H 3.942966 3.991683 4.708574 4.475604 2.706768 19 O 3.035663 3.860536 2.709506 3.679925 2.299024 20 O 3.269241 3.754610 3.083649 4.176092 2.377896 6 7 8 9 10 6 H 0.000000 7 C 1.983151 0.000000 8 H 2.388586 1.091382 0.000000 9 C 3.378848 1.514919 2.163406 0.000000 10 H 4.025147 2.118460 2.490179 1.091184 0.000000 11 H 3.608448 2.143123 3.059185 1.090937 1.751591 12 C 4.258551 2.520284 2.762005 1.524658 2.156868 13 H 4.149299 2.808330 3.139591 2.177000 3.073159 14 H 5.250859 3.464186 3.754747 2.162789 2.487448 15 H 4.492700 2.768083 2.561438 2.169820 2.517953 16 O 2.275654 2.516193 2.629889 3.417906 4.350524 17 O 2.711079 2.825490 2.353203 3.892136 4.592564 18 H 2.749158 3.442709 3.014391 4.674871 5.366051 19 O 1.926392 1.414919 2.063156 2.390887 2.597446 20 O 1.261815 2.219863 2.514762 3.578542 3.901879 11 12 13 14 15 11 H 0.000000 12 C 2.165169 0.000000 13 H 2.529196 1.090262 0.000000 14 H 2.506412 1.088768 1.762130 0.000000 15 H 3.074149 1.090366 1.758048 1.763028 0.000000 16 O 3.815631 3.400397 2.838984 4.428355 3.508847 17 O 4.587343 3.805610 3.510808 4.874641 3.495696 18 H 5.292747 4.725761 4.387884 5.802196 4.452967 19 O 2.625642 3.752652 4.105909 4.547148 4.065916 20 O 3.842427 4.736243 4.891415 5.660172 4.912475 16 17 18 19 20 16 O 0.000000 17 O 1.422853 0.000000 18 H 1.870611 0.963936 0.000000 19 O 3.533215 3.831602 4.196864 0.000000 20 O 3.418237 3.554173 3.592309 1.393488 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 -0.326240 0.077287 1.981026 2 1 0 -1.106765 0.564183 2.562391 3 1 0 -0.335172 -0.989364 2.196674 4 1 0 0.638663 0.488289 2.286679 5 6 0 -0.559309 0.279783 0.513596 6 1 0 -1.610580 -0.433016 0.132434 7 6 0 0.271694 -0.585119 -0.473206 8 1 0 0.138821 -0.164894 -1.471639 9 6 0 1.739807 -0.769033 -0.147939 10 1 0 2.144145 -1.502695 -0.847177 11 1 0 1.842368 -1.195963 0.850738 12 6 0 2.517545 0.537839 -0.256522 13 1 0 2.154063 1.282142 0.452397 14 1 0 3.574770 0.372069 -0.055995 15 1 0 2.426976 0.965814 -1.255288 16 8 0 -0.658345 1.628639 0.278813 17 8 0 -0.939904 1.891548 -1.090899 18 1 0 -1.894483 2.023637 -1.068452 19 8 0 -0.389134 -1.832589 -0.377716 20 8 0 -1.741841 -1.519442 -0.495759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5713526 1.5154539 1.1285467 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 516.4720099197 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 = 516.4591439235 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000065 -0.003787 -0.005299 Ang= -0.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.814112877 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000013674 -0.000001766 -0.000005741 2 1 -0.000000129 0.000004227 0.000011470 3 1 -0.000006806 -0.000002401 -0.000005021 4 1 0.000001209 -0.000020328 0.000012136 5 6 -0.000072950 -0.000266421 -0.000073782 6 1 0.000037928 -0.000040806 0.000025455 7 6 0.000000508 0.000092803 -0.000015746 8 1 -0.000029978 -0.000003371 0.000022345 9 6 0.000002482 0.000025245 0.000029193 10 1 0.000013734 0.000005718 0.000004667 11 1 -0.000014797 -0.000000038 0.000032170 12 6 0.000005332 -0.000014037 0.000006372 13 1 0.000062808 0.000005104 -0.000037820 14 1 0.000005304 -0.000000573 -0.000012893 15 1 -0.000003627 0.000007429 -0.000001880 16 8 -0.000057318 0.000354993 -0.000455466 17 8 -0.000001593 -0.000032627 0.000455047 18 1 0.000092129 -0.000071706 0.000007141 19 8 -0.000091948 -0.000029595 -0.000013589 20 8 0.000071386 -0.000011849 0.000015944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455466 RMS 0.000106402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481602 RMS 0.000062954 Search for a saddle point. Step number 6 out of a maximum of 113 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 --- -0.09004 0.00196 0.00203 0.00266 0.00402 Eigenvalues --- 0.00540 0.01033 0.01218 0.02691 0.02840 Eigenvalues --- 0.03364 0.03581 0.03820 0.04266 0.04409 Eigenvalues --- 0.04490 0.04541 0.04903 0.05847 0.06928 Eigenvalues --- 0.06982 0.10192 0.10646 0.11227 0.12021 Eigenvalues --- 0.12096 0.12581 0.13827 0.13901 0.14465 Eigenvalues --- 0.15984 0.16811 0.17546 0.18925 0.20074 Eigenvalues --- 0.23636 0.25209 0.27274 0.27430 0.28605 Eigenvalues --- 0.29026 0.30383 0.31713 0.32343 0.32525 Eigenvalues --- 0.32785 0.32889 0.33188 0.33440 0.33609 Eigenvalues --- 0.33746 0.33988 0.44116 0.48448 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72613 -0.61174 -0.14443 0.10650 0.08010 R6 A35 D5 A13 D8 1 0.07255 -0.06947 -0.06791 -0.06534 -0.06448 RFO step: Lambda0=3.813213141D-09 Lambda=-6.14449908D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00563625 RMS(Int)= 0.00007521 Iteration 2 RMS(Cart)= 0.00007180 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 0.00001 0.00000 0.00000 0.00000 2.05649 R2 2.05653 0.00000 0.00000 0.00002 0.00002 2.05655 R3 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R4 2.83376 0.00001 0.00000 -0.00008 -0.00008 2.83367 R5 2.50596 -0.00002 0.00000 0.00014 0.00014 2.50610 R6 2.93510 -0.00002 0.00000 -0.00025 -0.00025 2.93485 R7 2.59405 0.00024 0.00000 0.00077 0.00077 2.59482 R8 2.38448 -0.00002 0.00000 -0.00032 -0.00032 2.38417 R9 2.06241 -0.00002 0.00000 -0.00006 -0.00006 2.06235 R10 2.86278 0.00007 0.00000 0.00011 0.00011 2.86289 R11 2.67381 0.00005 0.00000 0.00035 0.00035 2.67416 R12 2.06204 0.00000 0.00000 0.00003 0.00003 2.06207 R13 2.06157 0.00003 0.00000 0.00005 0.00005 2.06162 R14 2.88119 0.00003 0.00000 -0.00003 -0.00003 2.88116 R15 2.06030 -0.00005 0.00000 -0.00008 -0.00008 2.06022 R16 2.05747 0.00000 0.00000 0.00002 0.00002 2.05749 R17 2.06049 0.00000 0.00000 0.00002 0.00002 2.06051 R18 2.68880 -0.00048 0.00000 -0.00189 -0.00189 2.68691 R19 1.82158 -0.00010 0.00000 0.00003 0.00003 1.82160 R20 2.63331 -0.00008 0.00000 -0.00030 -0.00030 2.63301 A1 1.90369 0.00000 0.00000 0.00004 0.00004 1.90373 A2 1.89200 -0.00001 0.00000 -0.00004 -0.00004 1.89196 A3 1.92931 0.00001 0.00000 0.00000 0.00000 1.92931 A4 1.89712 -0.00001 0.00000 -0.00013 -0.00013 1.89699 A5 1.90180 -0.00002 0.00000 0.00002 0.00002 1.90181 A6 1.93936 0.00003 0.00000 0.00011 0.00011 1.93947 A7 1.90912 -0.00004 0.00000 -0.00076 -0.00076 1.90836 A8 2.05259 0.00000 0.00000 0.00028 0.00028 2.05287 A9 1.88733 0.00000 0.00000 0.00019 0.00019 1.88752 A10 1.51298 0.00001 0.00000 0.00013 0.00013 1.51310 A11 2.00625 0.00003 0.00000 0.00005 0.00005 2.00630 A12 2.06816 0.00000 0.00000 -0.00003 -0.00003 2.06813 A13 2.33003 0.00001 0.00000 0.00015 0.00015 2.33018 A14 1.87725 -0.00001 0.00000 -0.00005 -0.00005 1.87720 A15 2.03721 0.00006 0.00000 0.00030 0.00030 2.03752 A16 1.77031 -0.00003 0.00000 0.00001 0.00001 1.77033 A17 1.94030 0.00000 0.00000 0.00017 0.00017 1.94047 A18 1.92234 0.00000 0.00000 -0.00019 -0.00019 1.92216 A19 1.90825 -0.00002 0.00000 -0.00029 -0.00029 1.90796 A20 1.87878 -0.00003 0.00000 -0.00040 -0.00040 1.87838 A21 1.91258 -0.00005 0.00000 0.00015 0.00015 1.91273 A22 1.95519 0.00014 0.00000 0.00052 0.00052 1.95571 A23 1.86362 0.00003 0.00000 -0.00011 -0.00011 1.86351 A24 1.91948 -0.00008 0.00000 -0.00043 -0.00043 1.91904 A25 1.93123 0.00000 0.00000 0.00022 0.00022 1.93145 A26 1.94851 0.00009 0.00000 0.00049 0.00049 1.94900 A27 1.93019 -0.00002 0.00000 -0.00014 -0.00014 1.93004 A28 1.93832 -0.00001 0.00000 -0.00012 -0.00012 1.93820 A29 1.88380 -0.00003 0.00000 -0.00009 -0.00009 1.88371 A30 1.87544 -0.00003 0.00000 -0.00002 -0.00002 1.87542 A31 1.88507 0.00000 0.00000 -0.00013 -0.00013 1.88494 A32 1.93959 -0.00005 0.00000 0.00066 0.00066 1.94024 A33 1.77100 -0.00003 0.00000 0.00160 0.00160 1.77259 A34 1.82299 0.00002 0.00000 0.00003 0.00003 1.82303 A35 1.62115 0.00000 0.00000 -0.00012 -0.00012 1.62103 D1 -1.23509 -0.00001 0.00000 -0.00191 -0.00191 -1.23699 D2 -2.92099 0.00001 0.00000 -0.00174 -0.00174 -2.92273 D3 0.96156 0.00000 0.00000 -0.00221 -0.00221 0.95935 D4 0.85673 -0.00001 0.00000 -0.00185 -0.00185 0.85488 D5 -0.82917 0.00000 0.00000 -0.00169 -0.00168 -0.83086 D6 3.05338 0.00000 0.00000 -0.00215 -0.00215 3.05123 D7 2.94661 -0.00002 0.00000 -0.00193 -0.00193 2.94468 D8 1.26071 0.00000 0.00000 -0.00177 -0.00177 1.25894 D9 -1.13993 -0.00001 0.00000 -0.00224 -0.00224 -1.14216 D10 -1.80473 0.00001 0.00000 -0.00188 -0.00188 -1.80661 D11 0.25725 0.00000 0.00000 -0.00163 -0.00163 0.25562 D12 2.35185 0.00002 0.00000 -0.00159 -0.00159 2.35026 D13 -2.93185 -0.00004 0.00000 -0.00011 -0.00011 -2.93196 D14 -0.73813 -0.00001 0.00000 0.00031 0.00031 -0.73782 D15 1.33331 -0.00002 0.00000 0.00011 0.00011 1.33342 D16 1.42841 0.00001 0.00000 0.00065 0.00065 1.42906 D17 -2.66106 0.00004 0.00000 0.00107 0.00107 -2.65999 D18 -0.58962 0.00002 0.00000 0.00087 0.00087 -0.58875 D19 -0.60843 -0.00003 0.00000 0.00053 0.00053 -0.60790 D20 1.58529 0.00000 0.00000 0.00094 0.00094 1.58624 D21 -2.62645 -0.00002 0.00000 0.00074 0.00074 -2.62571 D22 -3.09653 0.00000 0.00000 0.00042 0.00042 -3.09610 D23 -0.95816 -0.00003 0.00000 -0.00038 -0.00038 -0.95854 D24 0.79367 0.00000 0.00000 -0.00020 -0.00020 0.79347 D25 0.21504 0.00000 0.00000 0.00165 0.00165 0.21670 D26 3.00709 -0.00003 0.00000 -0.00581 -0.00581 3.00128 D27 0.98662 -0.00002 0.00000 -0.00554 -0.00554 0.98108 D28 -1.16379 -0.00007 0.00000 -0.00629 -0.00629 -1.17009 D29 -1.11430 0.00000 0.00000 -0.00549 -0.00549 -1.11978 D30 -3.13477 0.00001 0.00000 -0.00521 -0.00521 -3.13998 D31 0.99801 -0.00004 0.00000 -0.00597 -0.00597 0.99204 D32 1.01185 -0.00002 0.00000 -0.00581 -0.00581 1.00604 D33 -1.00862 -0.00001 0.00000 -0.00554 -0.00554 -1.01416 D34 3.12415 -0.00006 0.00000 -0.00629 -0.00629 3.11786 D35 0.83060 -0.00001 0.00000 -0.00018 -0.00018 0.83041 D36 -1.15390 0.00001 0.00000 -0.00007 -0.00007 -1.15397 D37 2.99236 0.00003 0.00000 0.00003 0.00003 2.99239 D38 1.08195 0.00002 0.00000 0.00224 0.00224 1.08419 D39 -3.10344 0.00003 0.00000 0.00236 0.00236 -3.10109 D40 -1.01078 0.00001 0.00000 0.00202 0.00202 -1.00875 D41 -3.11262 0.00001 0.00000 0.00179 0.00179 -3.11083 D42 -1.01482 0.00002 0.00000 0.00190 0.00190 -1.01292 D43 1.07785 0.00000 0.00000 0.00157 0.00157 1.07941 D44 -1.05791 -0.00001 0.00000 0.00152 0.00152 -1.05639 D45 1.03989 0.00000 0.00000 0.00163 0.00163 1.04152 D46 3.13255 -0.00002 0.00000 0.00130 0.00130 3.13385 D47 1.71396 -0.00011 0.00000 -0.02899 -0.02899 1.68496 D48 -0.62086 0.00000 0.00000 -0.00053 -0.00053 -0.62138 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.040250 0.001800 NO RMS Displacement 0.005636 0.001200 NO Predicted change in Energy=-3.070335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385285 0.057916 1.972108 2 1 0 -1.198262 0.513372 2.534163 3 1 0 -0.367592 -1.011080 2.175310 4 1 0 0.556384 0.494602 2.312621 5 6 0 -0.578919 0.271123 0.500511 6 1 0 -1.593824 -0.471170 0.078967 7 6 0 0.310230 -0.553604 -0.469657 8 1 0 0.194557 -0.125281 -1.466753 9 6 0 1.772830 -0.694446 -0.100710 10 1 0 2.220513 -1.410184 -0.792096 11 1 0 1.858351 -1.125558 0.897802 12 6 0 2.513297 0.636098 -0.177502 13 1 0 2.107674 1.363715 0.525794 14 1 0 3.568923 0.500497 0.052070 15 1 0 2.438425 1.068953 -1.175475 16 8 0 -0.715538 1.619193 0.278014 17 8 0 -0.963091 1.890361 -1.095613 18 1 0 -1.924131 1.964202 -1.107826 19 8 0 -0.312032 -1.823142 -0.409742 20 8 0 -1.669836 -1.552603 -0.566383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088245 0.000000 3 H 1.088282 1.772778 0.000000 4 H 1.092421 1.768676 1.771910 0.000000 5 C 1.499516 2.139628 2.119824 2.150022 0.000000 6 H 2.307483 2.674655 2.487930 3.247355 1.326171 7 C 2.611497 3.526602 2.768497 2.983354 1.553057 8 H 3.492212 4.284292 3.790155 3.846926 2.150705 9 C 3.085464 4.150755 3.140371 2.952583 2.612377 10 H 4.072631 5.143159 3.957659 4.004598 3.512043 11 H 2.754750 3.834926 2.569038 2.514309 2.837048 12 C 3.654708 4.598245 4.067977 3.170212 3.186645 13 H 3.164140 3.960536 3.806244 2.520835 2.900376 14 H 4.417939 5.374664 4.721140 3.766367 4.178314 15 H 4.347737 5.224517 4.840251 4.004844 3.542574 16 O 2.327361 2.558529 3.261769 2.649928 1.373121 17 O 3.619755 3.889303 4.412699 3.984094 2.305891 18 H 3.935475 3.986963 4.696179 4.473493 2.694970 19 O 3.035944 3.861513 2.710170 3.679313 2.299072 20 O 3.269217 3.755532 3.083174 4.175616 2.377886 6 7 8 9 10 6 H 0.000000 7 C 1.983231 0.000000 8 H 2.388974 1.091349 0.000000 9 C 3.378830 1.514977 2.163554 0.000000 10 H 4.023637 2.118225 2.492114 1.091199 0.000000 11 H 3.607800 2.143305 3.059393 1.090962 1.751550 12 C 4.261485 2.520763 2.760148 1.524643 2.156552 13 H 4.155423 2.810310 3.138052 2.177305 3.073123 14 H 5.253457 3.464449 3.752967 2.162679 2.486268 15 H 4.494957 2.767686 2.558511 2.169727 2.518052 16 O 2.276098 2.516398 2.629767 3.418820 4.352316 17 O 2.711880 2.825975 2.353870 3.893112 4.595764 18 H 2.729216 3.426219 2.997267 4.663712 5.353899 19 O 1.926046 1.415106 2.063162 2.390837 2.594322 20 O 1.261647 2.219913 2.514732 3.578440 3.899492 11 12 13 14 15 11 H 0.000000 12 C 2.165332 0.000000 13 H 2.529236 1.090221 0.000000 14 H 2.507065 1.088778 1.762047 0.000000 15 H 3.074222 1.090376 1.758010 1.762962 0.000000 16 O 3.813490 3.405781 2.845557 4.433863 3.516088 17 O 4.585848 3.808067 3.512252 4.877299 3.500200 18 H 5.279804 4.724418 4.391441 5.801848 4.453981 19 O 2.628090 3.752902 4.109289 4.546908 4.063935 20 O 3.843736 4.737113 4.895645 5.660592 4.911350 16 17 18 19 20 16 O 0.000000 17 O 1.421852 0.000000 18 H 1.870903 0.963951 0.000000 19 O 3.533482 3.832023 4.174944 0.000000 20 O 3.418184 3.554374 3.567316 1.393327 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 -0.331960 0.076959 1.981278 2 1 0 -1.114122 0.563718 2.560558 3 1 0 -0.341102 -0.989679 2.197047 4 1 0 0.632026 0.488205 2.289486 5 6 0 -0.561267 0.279201 0.513264 6 1 0 -1.610096 -0.436150 0.129910 7 6 0 0.273967 -0.583651 -0.471549 8 1 0 0.142784 -0.163391 -1.470156 9 6 0 1.741593 -0.765392 -0.142612 10 1 0 2.147106 -1.502483 -0.837573 11 1 0 1.842607 -1.187491 0.858301 12 6 0 2.519859 0.540671 -0.256800 13 1 0 2.157075 1.288471 0.448724 14 1 0 3.577019 0.375150 -0.055670 15 1 0 2.429555 0.964189 -1.257498 16 8 0 -0.662973 1.628215 0.278151 17 8 0 -0.941560 1.891174 -1.091121 18 1 0 -1.899848 1.994532 -1.076925 19 8 0 -0.384819 -1.832585 -0.378341 20 8 0 -1.737668 -1.522028 -0.499650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5713318 1.5142140 1.1281515 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 516.4373018249 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 = 516.4244355027 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000188 0.000821 -0.000900 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.814116104 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000005026 0.000003019 -0.000001055 2 1 -0.000000253 -0.000000686 0.000001289 3 1 0.000000907 -0.000000278 -0.000001260 4 1 0.000003765 0.000000421 -0.000001626 5 6 -0.000004688 -0.000029702 -0.000009995 6 1 0.000006353 0.000004535 -0.000001354 7 6 0.000010615 0.000011103 -0.000001224 8 1 -0.000003240 0.000004814 0.000004640 9 6 -0.000000776 -0.000003758 -0.000000973 10 1 -0.000000301 -0.000000206 0.000000525 11 1 -0.000001424 0.000002921 0.000002010 12 6 -0.000007454 -0.000002386 0.000001071 13 1 -0.000000331 0.000002040 0.000001899 14 1 -0.000000782 0.000001922 0.000000591 15 1 -0.000000549 0.000001394 0.000000683 16 8 -0.000001864 0.000031727 -0.000009543 17 8 -0.000002026 -0.000003018 0.000017430 18 1 0.000006441 -0.000004974 -0.000001082 19 8 -0.000005765 -0.000005015 -0.000003089 20 8 -0.000003655 -0.000013874 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031727 RMS 0.000007400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023030 RMS 0.000005038 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09014 0.00193 0.00200 0.00255 0.00405 Eigenvalues --- 0.00539 0.01034 0.01223 0.02686 0.02841 Eigenvalues --- 0.03365 0.03593 0.03820 0.04266 0.04409 Eigenvalues --- 0.04491 0.04541 0.04902 0.05847 0.06928 Eigenvalues --- 0.06982 0.10192 0.10646 0.11228 0.12021 Eigenvalues --- 0.12096 0.12586 0.13827 0.13899 0.14466 Eigenvalues --- 0.15984 0.16804 0.17541 0.18925 0.20073 Eigenvalues --- 0.23638 0.25209 0.27271 0.27428 0.28604 Eigenvalues --- 0.29022 0.30393 0.31713 0.32343 0.32526 Eigenvalues --- 0.32785 0.32889 0.33189 0.33440 0.33610 Eigenvalues --- 0.33748 0.33989 0.44128 0.48439 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72582 0.61190 0.14443 -0.10657 -0.08040 R6 A35 D5 A13 D8 1 -0.07240 0.06934 0.06806 0.06534 0.06469 RFO step: Lambda0=4.485512864D-10 Lambda=-4.20105519D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052174 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R2 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R3 2.06438 0.00000 0.00000 0.00001 0.00001 2.06438 R4 2.83367 0.00000 0.00000 -0.00001 -0.00001 2.83366 R5 2.50610 0.00000 0.00000 0.00005 0.00005 2.50615 R6 2.93485 -0.00001 0.00000 -0.00004 -0.00004 2.93481 R7 2.59482 0.00002 0.00000 0.00010 0.00010 2.59492 R8 2.38417 0.00001 0.00000 -0.00006 -0.00006 2.38411 R9 2.06235 0.00000 0.00000 -0.00001 -0.00001 2.06234 R10 2.86289 -0.00001 0.00000 -0.00003 -0.00003 2.86286 R11 2.67416 0.00001 0.00000 0.00005 0.00005 2.67421 R12 2.06207 0.00000 0.00000 -0.00001 -0.00001 2.06206 R13 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R14 2.88116 0.00000 0.00000 -0.00001 -0.00001 2.88115 R15 2.06022 0.00000 0.00000 0.00001 0.00001 2.06023 R16 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R17 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R18 2.68691 -0.00002 0.00000 -0.00009 -0.00009 2.68682 R19 1.82160 -0.00001 0.00000 0.00000 0.00000 1.82161 R20 2.63301 0.00000 0.00000 0.00001 0.00001 2.63302 A1 1.90373 0.00000 0.00000 0.00001 0.00001 1.90373 A2 1.89196 0.00000 0.00000 0.00001 0.00001 1.89197 A3 1.92931 0.00000 0.00000 0.00003 0.00003 1.92935 A4 1.89699 0.00000 0.00000 -0.00001 -0.00001 1.89699 A5 1.90181 0.00000 0.00000 0.00001 0.00001 1.90183 A6 1.93947 0.00000 0.00000 -0.00006 -0.00006 1.93941 A7 1.90836 0.00000 0.00000 0.00015 0.00015 1.90851 A8 2.05287 0.00000 0.00000 -0.00001 -0.00001 2.05286 A9 1.88752 0.00000 0.00000 -0.00006 -0.00006 1.88747 A10 1.51310 0.00000 0.00000 0.00001 0.00001 1.51312 A11 2.00630 0.00000 0.00000 -0.00007 -0.00007 2.00623 A12 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A13 2.33018 0.00000 0.00000 0.00008 0.00008 2.33026 A14 1.87720 0.00000 0.00000 -0.00004 -0.00004 1.87716 A15 2.03752 -0.00001 0.00000 -0.00011 -0.00011 2.03741 A16 1.77033 0.00000 0.00000 0.00006 0.00006 1.77039 A17 1.94047 0.00001 0.00000 0.00006 0.00006 1.94053 A18 1.92216 0.00000 0.00000 0.00006 0.00006 1.92221 A19 1.90796 0.00000 0.00000 -0.00003 -0.00003 1.90793 A20 1.87838 0.00000 0.00000 0.00006 0.00006 1.87844 A21 1.91273 0.00000 0.00000 -0.00003 -0.00003 1.91270 A22 1.95571 -0.00001 0.00000 -0.00007 -0.00007 1.95563 A23 1.86351 0.00000 0.00000 0.00002 0.00002 1.86353 A24 1.91904 0.00001 0.00000 0.00006 0.00006 1.91911 A25 1.93145 0.00000 0.00000 -0.00003 -0.00003 1.93142 A26 1.94900 0.00000 0.00000 -0.00001 -0.00001 1.94899 A27 1.93004 0.00000 0.00000 0.00002 0.00002 1.93006 A28 1.93820 0.00000 0.00000 0.00002 0.00002 1.93821 A29 1.88371 0.00000 0.00000 -0.00002 -0.00002 1.88369 A30 1.87542 0.00000 0.00000 -0.00001 -0.00001 1.87541 A31 1.88494 0.00000 0.00000 0.00000 0.00000 1.88494 A32 1.94024 -0.00001 0.00000 0.00004 0.00004 1.94028 A33 1.77259 0.00000 0.00000 0.00014 0.00014 1.77273 A34 1.82303 0.00000 0.00000 0.00007 0.00007 1.82310 A35 1.62103 -0.00001 0.00000 -0.00002 -0.00002 1.62101 D1 -1.23699 0.00000 0.00000 -0.00022 -0.00022 -1.23722 D2 -2.92273 0.00000 0.00000 -0.00032 -0.00032 -2.92305 D3 0.95935 0.00000 0.00000 -0.00024 -0.00024 0.95911 D4 0.85488 0.00000 0.00000 -0.00019 -0.00019 0.85469 D5 -0.83086 0.00000 0.00000 -0.00029 -0.00029 -0.83114 D6 3.05123 0.00000 0.00000 -0.00021 -0.00021 3.05102 D7 2.94468 0.00000 0.00000 -0.00022 -0.00022 2.94446 D8 1.25894 0.00000 0.00000 -0.00032 -0.00032 1.25862 D9 -1.14216 0.00000 0.00000 -0.00024 -0.00024 -1.14240 D10 -1.80661 0.00000 0.00000 -0.00021 -0.00021 -1.80682 D11 0.25562 0.00000 0.00000 -0.00020 -0.00020 0.25542 D12 2.35026 0.00000 0.00000 -0.00021 -0.00021 2.35005 D13 -2.93196 0.00000 0.00000 0.00048 0.00048 -2.93148 D14 -0.73782 0.00001 0.00000 0.00044 0.00044 -0.73738 D15 1.33342 0.00000 0.00000 0.00040 0.00040 1.33382 D16 1.42906 0.00000 0.00000 0.00030 0.00030 1.42936 D17 -2.65999 0.00000 0.00000 0.00026 0.00026 -2.65972 D18 -0.58875 0.00000 0.00000 0.00022 0.00022 -0.58853 D19 -0.60790 0.00000 0.00000 0.00037 0.00037 -0.60753 D20 1.58624 0.00000 0.00000 0.00033 0.00033 1.58657 D21 -2.62571 0.00000 0.00000 0.00029 0.00029 -2.62542 D22 -3.09610 -0.00001 0.00000 -0.00032 -0.00032 -3.09643 D23 -0.95854 0.00000 0.00000 -0.00022 -0.00022 -0.95876 D24 0.79347 0.00000 0.00000 -0.00024 -0.00024 0.79323 D25 0.21670 0.00000 0.00000 0.00008 0.00008 0.21678 D26 3.00128 0.00000 0.00000 0.00003 0.00003 3.00131 D27 0.98108 0.00000 0.00000 -0.00001 -0.00001 0.98107 D28 -1.17009 0.00000 0.00000 0.00010 0.00010 -1.16998 D29 -1.11978 0.00000 0.00000 -0.00006 -0.00006 -1.11984 D30 -3.13998 0.00000 0.00000 -0.00010 -0.00010 -3.14009 D31 0.99204 0.00000 0.00000 0.00001 0.00001 0.99205 D32 1.00604 0.00000 0.00000 0.00003 0.00003 1.00608 D33 -1.01416 0.00000 0.00000 -0.00001 -0.00001 -1.01417 D34 3.11786 0.00000 0.00000 0.00011 0.00011 3.11797 D35 0.83041 0.00000 0.00000 -0.00021 -0.00021 0.83021 D36 -1.15397 0.00000 0.00000 -0.00021 -0.00021 -1.15418 D37 2.99239 -0.00001 0.00000 -0.00031 -0.00031 2.99208 D38 1.08419 0.00000 0.00000 -0.00001 -0.00001 1.08418 D39 -3.10109 0.00000 0.00000 -0.00003 -0.00003 -3.10111 D40 -1.00875 0.00000 0.00000 0.00000 0.00000 -1.00876 D41 -3.11083 0.00000 0.00000 0.00006 0.00006 -3.11077 D42 -1.01292 0.00000 0.00000 0.00004 0.00004 -1.01288 D43 1.07941 0.00000 0.00000 0.00007 0.00007 1.07948 D44 -1.05639 0.00000 0.00000 0.00011 0.00011 -1.05628 D45 1.04152 0.00000 0.00000 0.00009 0.00009 1.04161 D46 3.13385 0.00000 0.00000 0.00011 0.00011 3.13396 D47 1.68496 -0.00001 0.00000 -0.00233 -0.00233 1.68264 D48 -0.62138 0.00000 0.00000 0.00011 0.00011 -0.62127 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003718 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-2.078100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384873 0.058089 1.972043 2 1 0 -1.197583 0.513745 2.534321 3 1 0 -0.367306 -1.010893 2.175331 4 1 0 0.556998 0.494628 2.312200 5 6 0 -0.578877 0.271223 0.500490 6 1 0 -1.593873 -0.471049 0.079041 7 6 0 0.310126 -0.553437 -0.469832 8 1 0 0.194530 -0.124833 -1.466810 9 6 0 1.772660 -0.694512 -0.100775 10 1 0 2.220391 -1.410138 -0.792241 11 1 0 1.858003 -1.125811 0.897671 12 6 0 2.513154 0.636035 -0.177137 13 1 0 2.107464 1.363468 0.526319 14 1 0 3.568754 0.500379 0.052520 15 1 0 2.438394 1.069174 -1.174995 16 8 0 -0.715591 1.619342 0.278033 17 8 0 -0.963066 1.890591 -1.095540 18 1 0 -1.924267 1.962234 -1.108339 19 8 0 -0.312266 -1.822952 -0.410200 20 8 0 -1.670098 -1.552320 -0.566497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088245 0.000000 3 H 1.088282 1.772782 0.000000 4 H 1.092425 1.768688 1.771910 0.000000 5 C 1.499510 2.139646 2.119829 2.149980 0.000000 6 H 2.307623 2.674933 2.488038 3.247426 1.326199 7 C 2.611463 3.526613 2.768585 2.983133 1.553034 8 H 3.492116 4.284251 3.790244 3.846560 2.150648 9 C 3.085114 4.150417 3.140097 2.952006 2.612258 10 H 4.072389 5.142945 3.957531 4.004068 3.511983 11 H 2.754340 3.834498 2.568583 2.513828 2.836872 12 C 3.653978 4.597449 4.067373 3.169123 3.186365 13 H 3.163207 3.959475 3.805432 2.519564 2.900016 14 H 4.417165 5.373777 4.720469 3.765217 4.178042 15 H 4.347065 5.223778 4.839763 4.003783 3.542301 16 O 2.327350 2.558418 3.261776 2.649962 1.373173 17 O 3.619728 3.889292 4.412724 3.983967 2.305919 18 H 3.935004 3.986874 4.695328 4.473324 2.694054 19 O 3.036226 3.861883 2.710616 3.679437 2.299132 20 O 3.269465 3.755924 3.083509 4.175745 2.377926 6 7 8 9 10 6 H 0.000000 7 C 1.983245 0.000000 8 H 2.389123 1.091343 0.000000 9 C 3.378730 1.514963 2.163580 0.000000 10 H 4.023634 2.118253 2.492220 1.091196 0.000000 11 H 3.607536 2.143268 3.059390 1.090962 1.751562 12 C 4.261330 2.520684 2.760107 1.524637 2.156592 13 H 4.155166 2.810207 3.137979 2.177297 3.073148 14 H 5.253294 3.464396 3.752950 2.162687 2.486318 15 H 4.494894 2.767607 2.558463 2.169732 2.518137 16 O 2.276118 2.516419 2.629628 3.418890 4.352381 17 O 2.711991 2.825915 2.353678 3.893136 4.595780 18 H 2.727617 3.424734 2.995606 4.662699 5.352663 19 O 1.926011 1.415131 2.063220 2.390824 2.594363 20 O 1.261617 2.220000 2.514980 3.578452 3.899626 11 12 13 14 15 11 H 0.000000 12 C 2.165304 0.000000 13 H 2.529159 1.090226 0.000000 14 H 2.507079 1.088777 1.762037 0.000000 15 H 3.074209 1.090375 1.758007 1.762962 0.000000 16 O 3.813555 3.405711 2.845480 4.433796 3.515906 17 O 4.585848 3.808080 3.512327 4.877307 3.500138 18 H 5.278794 4.724050 4.391524 5.801543 4.453629 19 O 2.628041 3.752857 4.109189 4.546899 4.063919 20 O 3.843591 4.737098 4.895512 5.660594 4.911437 16 17 18 19 20 16 O 0.000000 17 O 1.421802 0.000000 18 H 1.870962 0.963953 0.000000 19 O 3.533515 3.831923 4.172958 0.000000 20 O 3.418151 3.554352 3.565149 1.393334 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 -0.330885 0.077512 1.981325 2 1 0 -1.112556 0.564658 2.560942 3 1 0 -0.340157 -0.989055 2.197443 4 1 0 0.633411 0.488608 2.288779 5 6 0 -0.561000 0.279357 0.513389 6 1 0 -1.610085 -0.435988 0.130625 7 6 0 0.273723 -0.583718 -0.471624 8 1 0 0.142352 -0.163409 -1.470178 9 6 0 1.741369 -0.765711 -0.142980 10 1 0 2.146666 -1.502887 -0.837971 11 1 0 1.842475 -1.187760 0.857945 12 6 0 2.519729 0.540278 -0.257292 13 1 0 2.157146 1.288092 0.448329 14 1 0 3.576914 0.374679 -0.056358 15 1 0 2.429270 0.963844 -1.257954 16 8 0 -0.662777 1.628375 0.278026 17 8 0 -0.941685 1.891103 -1.091172 18 1 0 -1.900207 1.992332 -1.077260 19 8 0 -0.385258 -1.832562 -0.378193 20 8 0 -1.738137 -1.521843 -0.498818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5714026 1.5142509 1.1281952 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 516.4431095503 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 = 516.4302412460 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000153 0.000063 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.814116114 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000002133 -0.000002220 0.000000760 2 1 -0.000000198 -0.000001241 0.000000136 3 1 0.000000286 -0.000000738 -0.000000163 4 1 -0.000001042 0.000000197 0.000000401 5 6 -0.000000507 0.000002261 0.000000265 6 1 0.000000129 -0.000001338 0.000000744 7 6 -0.000002205 -0.000002214 -0.000000373 8 1 -0.000000296 -0.000001103 -0.000000726 9 6 0.000000713 0.000001412 0.000000445 10 1 0.000000749 0.000001978 -0.000001364 11 1 0.000001228 -0.000001592 -0.000001521 12 6 0.000000821 0.000000963 0.000000659 13 1 0.000001112 0.000000684 -0.000001421 14 1 -0.000000139 0.000001003 -0.000000142 15 1 -0.000000324 0.000001024 0.000000059 16 8 -0.000000468 -0.000002461 -0.000000836 17 8 -0.000001405 0.000000404 0.000000257 18 1 -0.000000544 -0.000000168 0.000000806 19 8 0.000000338 0.000000491 0.000002033 20 8 0.000003885 0.000002657 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003885 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005974 RMS 0.000001500 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09020 0.00191 0.00208 0.00236 0.00379 Eigenvalues --- 0.00534 0.01032 0.01266 0.02700 0.02843 Eigenvalues --- 0.03377 0.03618 0.03821 0.04266 0.04410 Eigenvalues --- 0.04491 0.04541 0.04905 0.05847 0.06928 Eigenvalues --- 0.06984 0.10192 0.10645 0.11227 0.12021 Eigenvalues --- 0.12096 0.12594 0.13827 0.13903 0.14468 Eigenvalues --- 0.15983 0.16806 0.17559 0.18925 0.20089 Eigenvalues --- 0.23655 0.25212 0.27276 0.27430 0.28610 Eigenvalues --- 0.29024 0.30409 0.31735 0.32343 0.32528 Eigenvalues --- 0.32785 0.32889 0.33190 0.33440 0.33611 Eigenvalues --- 0.33749 0.33990 0.44117 0.48437 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72566 -0.61197 -0.14432 0.10659 0.08082 R6 A35 D5 A13 D8 1 0.07236 -0.06924 -0.06808 -0.06541 -0.06474 RFO step: Lambda0=1.058438059D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R2 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R3 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R4 2.83366 0.00000 0.00000 0.00000 0.00000 2.83367 R5 2.50615 0.00000 0.00000 -0.00001 -0.00001 2.50615 R6 2.93481 0.00000 0.00000 0.00001 0.00001 2.93482 R7 2.59492 0.00000 0.00000 -0.00001 -0.00001 2.59491 R8 2.38411 0.00000 0.00000 0.00000 0.00000 2.38411 R9 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R10 2.86286 0.00000 0.00000 0.00001 0.00001 2.86287 R11 2.67421 0.00000 0.00000 -0.00001 -0.00001 2.67420 R12 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R13 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R14 2.88115 0.00000 0.00000 0.00000 0.00000 2.88115 R15 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R16 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R17 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R18 2.68682 0.00000 0.00000 0.00000 0.00000 2.68682 R19 1.82161 0.00000 0.00000 0.00000 0.00000 1.82160 R20 2.63302 0.00000 0.00000 -0.00001 -0.00001 2.63301 A1 1.90373 0.00000 0.00000 0.00000 0.00000 1.90373 A2 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A3 1.92935 0.00000 0.00000 -0.00001 -0.00001 1.92934 A4 1.89699 0.00000 0.00000 0.00001 0.00001 1.89699 A5 1.90183 0.00000 0.00000 -0.00001 -0.00001 1.90182 A6 1.93941 0.00000 0.00000 0.00001 0.00001 1.93942 A7 1.90851 0.00000 0.00000 -0.00006 -0.00006 1.90844 A8 2.05286 0.00000 0.00000 0.00001 0.00001 2.05287 A9 1.88747 0.00000 0.00000 0.00001 0.00001 1.88748 A10 1.51312 0.00000 0.00000 -0.00001 -0.00001 1.51311 A11 2.00623 0.00000 0.00000 0.00003 0.00003 2.00627 A12 2.06813 0.00000 0.00000 0.00001 0.00001 2.06814 A13 2.33026 0.00000 0.00000 -0.00002 -0.00002 2.33025 A14 1.87716 0.00000 0.00000 0.00000 0.00000 1.87717 A15 2.03741 0.00001 0.00000 0.00004 0.00004 2.03745 A16 1.77039 0.00000 0.00000 -0.00002 -0.00002 1.77037 A17 1.94053 0.00000 0.00000 -0.00001 -0.00001 1.94052 A18 1.92221 0.00000 0.00000 -0.00002 -0.00002 1.92220 A19 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A20 1.87844 0.00000 0.00000 -0.00002 -0.00002 1.87842 A21 1.91270 0.00000 0.00000 0.00001 0.00001 1.91271 A22 1.95563 0.00000 0.00000 0.00003 0.00003 1.95567 A23 1.86353 0.00000 0.00000 0.00000 0.00000 1.86353 A24 1.91911 0.00000 0.00000 -0.00003 -0.00003 1.91907 A25 1.93142 0.00000 0.00000 0.00002 0.00002 1.93144 A26 1.94899 0.00000 0.00000 0.00002 0.00002 1.94901 A27 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A28 1.93821 0.00000 0.00000 -0.00001 -0.00001 1.93821 A29 1.88369 0.00000 0.00000 0.00000 0.00000 1.88368 A30 1.87541 0.00000 0.00000 0.00000 0.00000 1.87541 A31 1.88494 0.00000 0.00000 0.00000 0.00000 1.88494 A32 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A33 1.77273 0.00000 0.00000 -0.00001 -0.00001 1.77272 A34 1.82310 0.00000 0.00000 -0.00002 -0.00002 1.82308 A35 1.62101 0.00000 0.00000 0.00000 0.00000 1.62101 D1 -1.23722 0.00000 0.00000 0.00009 0.00009 -1.23713 D2 -2.92305 0.00000 0.00000 0.00013 0.00013 -2.92292 D3 0.95911 0.00000 0.00000 0.00010 0.00010 0.95921 D4 0.85469 0.00000 0.00000 0.00008 0.00008 0.85477 D5 -0.83114 0.00000 0.00000 0.00012 0.00012 -0.83102 D6 3.05102 0.00000 0.00000 0.00009 0.00009 3.05111 D7 2.94446 0.00000 0.00000 0.00009 0.00009 2.94454 D8 1.25862 0.00000 0.00000 0.00013 0.00013 1.25875 D9 -1.14240 0.00000 0.00000 0.00010 0.00010 -1.14231 D10 -1.80682 0.00000 0.00000 0.00008 0.00008 -1.80674 D11 0.25542 0.00000 0.00000 0.00008 0.00008 0.25550 D12 2.35005 0.00000 0.00000 0.00009 0.00009 2.35014 D13 -2.93148 0.00000 0.00000 -0.00018 -0.00018 -2.93165 D14 -0.73738 0.00000 0.00000 -0.00015 -0.00015 -0.73753 D15 1.33382 0.00000 0.00000 -0.00015 -0.00015 1.33367 D16 1.42936 0.00000 0.00000 -0.00010 -0.00010 1.42926 D17 -2.65972 0.00000 0.00000 -0.00008 -0.00008 -2.65980 D18 -0.58853 0.00000 0.00000 -0.00007 -0.00007 -0.58860 D19 -0.60753 0.00000 0.00000 -0.00013 -0.00013 -0.60767 D20 1.58657 0.00000 0.00000 -0.00011 -0.00011 1.58646 D21 -2.62542 0.00000 0.00000 -0.00011 -0.00011 -2.62553 D22 -3.09643 0.00000 0.00000 0.00006 0.00006 -3.09637 D23 -0.95876 0.00000 0.00000 0.00001 0.00001 -0.95874 D24 0.79323 0.00000 0.00000 0.00003 0.00003 0.79326 D25 0.21678 0.00000 0.00000 -0.00004 -0.00004 0.21674 D26 3.00131 0.00000 0.00000 0.00009 0.00009 3.00140 D27 0.98107 0.00000 0.00000 0.00011 0.00011 0.98117 D28 -1.16998 0.00000 0.00000 0.00005 0.00005 -1.16993 D29 -1.11984 0.00000 0.00000 0.00012 0.00012 -1.11972 D30 -3.14009 0.00000 0.00000 0.00014 0.00014 -3.13995 D31 0.99205 0.00000 0.00000 0.00009 0.00009 0.99214 D32 1.00608 0.00000 0.00000 0.00009 0.00009 1.00617 D33 -1.01417 0.00000 0.00000 0.00011 0.00011 -1.01406 D34 3.11797 0.00000 0.00000 0.00006 0.00006 3.11803 D35 0.83021 0.00000 0.00000 0.00007 0.00007 0.83027 D36 -1.15418 0.00000 0.00000 0.00008 0.00008 -1.15410 D37 2.99208 0.00000 0.00000 0.00010 0.00010 2.99219 D38 1.08418 0.00000 0.00000 0.00003 0.00003 1.08421 D39 -3.10111 0.00000 0.00000 0.00003 0.00003 -3.10108 D40 -1.00876 0.00000 0.00000 0.00002 0.00002 -1.00874 D41 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D42 -1.01288 0.00000 0.00000 0.00000 0.00000 -1.01288 D43 1.07948 0.00000 0.00000 -0.00001 -0.00001 1.07947 D44 -1.05628 0.00000 0.00000 -0.00002 -0.00002 -1.05630 D45 1.04161 0.00000 0.00000 -0.00001 -0.00001 1.04160 D46 3.13396 0.00000 0.00000 -0.00002 -0.00002 3.13394 D47 1.68264 0.00000 0.00000 0.00016 0.00016 1.68280 D48 -0.62127 0.00000 0.00000 -0.00003 -0.00003 -0.62130 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.677248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4995 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3262 -DE/DX = 0.0 ! ! R6 R(5,7) 1.553 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3732 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2616 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(7,9) 1.515 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4151 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R13 R(9,11) 1.091 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5246 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4218 -DE/DX = 0.0 ! ! R19 R(17,18) 0.964 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.076 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4021 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5434 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6893 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.9667 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.12 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.3494 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6202 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.144 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.6953 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.9487 -DE/DX = 0.0 ! ! A12 A(7,5,16) 118.4952 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.5143 -DE/DX = 0.0 ! ! A14 A(5,7,8) 107.5535 -DE/DX = 0.0 ! ! A15 A(5,7,9) 116.7349 -DE/DX = 0.0 ! ! A16 A(5,7,19) 101.4358 -DE/DX = 0.0 ! ! A17 A(8,7,9) 111.1844 -DE/DX = 0.0 ! ! A18 A(8,7,19) 110.1348 -DE/DX = 0.0 ! ! A19 A(9,7,19) 109.3166 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.6267 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.5898 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.0496 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.7725 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.9567 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.6621 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.6689 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.5844 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.0514 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.9272 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.4532 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.9991 -DE/DX = 0.0 ! ! A32 A(5,16,17) 111.1698 -DE/DX = 0.0 ! ! A33 A(16,17,18) 101.5701 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.4557 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.877 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.8873 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -167.4786 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 54.9529 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 48.9703 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -47.621 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 174.8105 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 168.7049 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 72.1136 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.4549 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) -103.5233 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 14.6347 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) 134.6479 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -167.9614 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) -42.2486 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) 76.4223 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 81.8963 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -152.3909 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -33.72 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -34.8091 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) 90.9037 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) -150.4254 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) -177.4123 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) -54.9326 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) 45.4488 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 12.4207 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 171.9623 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) 56.2109 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -67.0351 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -64.1623 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -179.9136 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 56.8404 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) 57.6439 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -58.1075 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 178.6465 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 47.5673 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -66.1297 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 171.4338 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.1191 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -177.6808 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -57.7976 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.2338 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.0337 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.8495 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.5205 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.6796 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.5628 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 96.4081 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) -35.5962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384873 0.058089 1.972043 2 1 0 -1.197583 0.513745 2.534321 3 1 0 -0.367306 -1.010893 2.175331 4 1 0 0.556998 0.494628 2.312200 5 6 0 -0.578877 0.271223 0.500490 6 1 0 -1.593873 -0.471049 0.079041 7 6 0 0.310126 -0.553437 -0.469832 8 1 0 0.194530 -0.124833 -1.466810 9 6 0 1.772660 -0.694512 -0.100775 10 1 0 2.220391 -1.410138 -0.792241 11 1 0 1.858003 -1.125811 0.897671 12 6 0 2.513154 0.636035 -0.177137 13 1 0 2.107464 1.363468 0.526319 14 1 0 3.568754 0.500379 0.052520 15 1 0 2.438394 1.069174 -1.174995 16 8 0 -0.715591 1.619342 0.278033 17 8 0 -0.963066 1.890591 -1.095540 18 1 0 -1.924267 1.962234 -1.108339 19 8 0 -0.312266 -1.822952 -0.410200 20 8 0 -1.670098 -1.552320 -0.566497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088245 0.000000 3 H 1.088282 1.772782 0.000000 4 H 1.092425 1.768688 1.771910 0.000000 5 C 1.499510 2.139646 2.119829 2.149980 0.000000 6 H 2.307623 2.674933 2.488038 3.247426 1.326199 7 C 2.611463 3.526613 2.768585 2.983133 1.553034 8 H 3.492116 4.284251 3.790244 3.846560 2.150648 9 C 3.085114 4.150417 3.140097 2.952006 2.612258 10 H 4.072389 5.142945 3.957531 4.004068 3.511983 11 H 2.754340 3.834498 2.568583 2.513828 2.836872 12 C 3.653978 4.597449 4.067373 3.169123 3.186365 13 H 3.163207 3.959475 3.805432 2.519564 2.900016 14 H 4.417165 5.373777 4.720469 3.765217 4.178042 15 H 4.347065 5.223778 4.839763 4.003783 3.542301 16 O 2.327350 2.558418 3.261776 2.649962 1.373173 17 O 3.619728 3.889292 4.412724 3.983967 2.305919 18 H 3.935004 3.986874 4.695328 4.473324 2.694054 19 O 3.036226 3.861883 2.710616 3.679437 2.299132 20 O 3.269465 3.755924 3.083509 4.175745 2.377926 6 7 8 9 10 6 H 0.000000 7 C 1.983245 0.000000 8 H 2.389123 1.091343 0.000000 9 C 3.378730 1.514963 2.163580 0.000000 10 H 4.023634 2.118253 2.492220 1.091196 0.000000 11 H 3.607536 2.143268 3.059390 1.090962 1.751562 12 C 4.261330 2.520684 2.760107 1.524637 2.156592 13 H 4.155166 2.810207 3.137979 2.177297 3.073148 14 H 5.253294 3.464396 3.752950 2.162687 2.486318 15 H 4.494894 2.767607 2.558463 2.169732 2.518137 16 O 2.276118 2.516419 2.629628 3.418890 4.352381 17 O 2.711991 2.825915 2.353678 3.893136 4.595780 18 H 2.727617 3.424734 2.995606 4.662699 5.352663 19 O 1.926011 1.415131 2.063220 2.390824 2.594363 20 O 1.261617 2.220000 2.514980 3.578452 3.899626 11 12 13 14 15 11 H 0.000000 12 C 2.165304 0.000000 13 H 2.529159 1.090226 0.000000 14 H 2.507079 1.088777 1.762037 0.000000 15 H 3.074209 1.090375 1.758007 1.762962 0.000000 16 O 3.813555 3.405711 2.845480 4.433796 3.515906 17 O 4.585848 3.808080 3.512327 4.877307 3.500138 18 H 5.278794 4.724050 4.391524 5.801543 4.453629 19 O 2.628041 3.752857 4.109189 4.546899 4.063919 20 O 3.843591 4.737098 4.895512 5.660594 4.911437 16 17 18 19 20 16 O 0.000000 17 O 1.421802 0.000000 18 H 1.870962 0.963953 0.000000 19 O 3.533515 3.831923 4.172958 0.000000 20 O 3.418151 3.554352 3.565149 1.393334 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 -0.330885 0.077512 1.981325 2 1 0 -1.112556 0.564658 2.560942 3 1 0 -0.340157 -0.989055 2.197443 4 1 0 0.633411 0.488608 2.288779 5 6 0 -0.561000 0.279357 0.513389 6 1 0 -1.610085 -0.435988 0.130625 7 6 0 0.273723 -0.583718 -0.471624 8 1 0 0.142352 -0.163409 -1.470178 9 6 0 1.741369 -0.765711 -0.142980 10 1 0 2.146666 -1.502887 -0.837971 11 1 0 1.842475 -1.187760 0.857945 12 6 0 2.519729 0.540278 -0.257292 13 1 0 2.157146 1.288092 0.448329 14 1 0 3.576914 0.374679 -0.056358 15 1 0 2.429270 0.963844 -1.257954 16 8 0 -0.662777 1.628375 0.278026 17 8 0 -0.941685 1.891103 -1.091172 18 1 0 -1.900207 1.992332 -1.077260 19 8 0 -0.385258 -1.832562 -0.378193 20 8 0 -1.738137 -1.521843 -0.498818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5714026 1.5142509 1.1281952 ********************************************************************** 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 -- -19.35941 -19.33693 -19.31812 -19.30257 -10.37535 Alpha occ. eigenvalues -- -10.35358 -10.29967 -10.29686 -10.28465 -1.27848 Alpha occ. eigenvalues -- -1.24642 -1.06145 -0.98556 -0.89687 -0.86575 Alpha occ. eigenvalues -- -0.79580 -0.73497 -0.69511 -0.65012 -0.63467 Alpha occ. eigenvalues -- -0.60003 -0.57946 -0.55820 -0.55238 -0.52306 Alpha occ. eigenvalues -- -0.51811 -0.49963 -0.48693 -0.47829 -0.46452 Alpha occ. eigenvalues -- -0.45367 -0.44583 -0.42398 -0.41747 -0.40592 Alpha occ. eigenvalues -- -0.33857 -0.30692 Alpha virt. eigenvalues -- 0.02754 0.03163 0.03536 0.04460 0.05180 Alpha virt. eigenvalues -- 0.05437 0.06095 0.06447 0.06683 0.07666 Alpha virt. eigenvalues -- 0.08109 0.08399 0.09634 0.10638 0.11376 Alpha virt. eigenvalues -- 0.11582 0.11787 0.12152 0.12490 0.13075 Alpha virt. eigenvalues -- 0.13740 0.13872 0.14011 0.14729 0.15294 Alpha virt. eigenvalues -- 0.15597 0.16043 0.16708 0.17093 0.17562 Alpha virt. eigenvalues -- 0.18474 0.18649 0.18880 0.19764 0.20247 Alpha virt. eigenvalues -- 0.20550 0.21745 0.22514 0.22975 0.23059 Alpha virt. eigenvalues -- 0.24137 0.24243 0.25110 0.25179 0.25740 Alpha virt. eigenvalues -- 0.26608 0.27035 0.27082 0.27790 0.28285 Alpha virt. eigenvalues -- 0.28550 0.28880 0.29438 0.29636 0.29932 Alpha virt. eigenvalues -- 0.30613 0.31542 0.32004 0.32901 0.33300 Alpha virt. eigenvalues -- 0.33808 0.34232 0.34668 0.35016 0.35413 Alpha virt. eigenvalues -- 0.36171 0.36827 0.37562 0.37787 0.38239 Alpha virt. eigenvalues -- 0.38565 0.39090 0.39442 0.40012 0.40320 Alpha virt. eigenvalues -- 0.40934 0.41121 0.41516 0.41791 0.42180 Alpha virt. eigenvalues -- 0.42894 0.43244 0.44214 0.44727 0.45409 Alpha virt. eigenvalues -- 0.45772 0.46186 0.46655 0.47425 0.47690 Alpha virt. eigenvalues -- 0.47882 0.49123 0.49783 0.50183 0.50868 Alpha virt. eigenvalues -- 0.51118 0.51420 0.52394 0.52598 0.53303 Alpha virt. eigenvalues -- 0.53995 0.54687 0.54734 0.55237 0.55530 Alpha virt. eigenvalues -- 0.56363 0.57390 0.57827 0.58437 0.58839 Alpha virt. eigenvalues -- 0.59174 0.60200 0.60716 0.61242 0.62521 Alpha virt. eigenvalues -- 0.63181 0.63286 0.64236 0.64894 0.65562 Alpha virt. eigenvalues -- 0.65833 0.66299 0.67852 0.68429 0.69111 Alpha virt. eigenvalues -- 0.70143 0.70566 0.71951 0.72718 0.73602 Alpha virt. eigenvalues -- 0.73851 0.74715 0.75109 0.76122 0.76747 Alpha virt. eigenvalues -- 0.76994 0.77490 0.78500 0.79401 0.80337 Alpha virt. eigenvalues -- 0.80906 0.81631 0.81997 0.83042 0.83355 Alpha virt. eigenvalues -- 0.84366 0.85483 0.86173 0.86523 0.86582 Alpha virt. eigenvalues -- 0.87349 0.87528 0.87747 0.88763 0.89452 Alpha virt. eigenvalues -- 0.90276 0.90666 0.92058 0.92442 0.93032 Alpha virt. eigenvalues -- 0.93317 0.93569 0.95157 0.95375 0.96267 Alpha virt. eigenvalues -- 0.97098 0.97629 0.98590 0.98825 0.99412 Alpha virt. eigenvalues -- 0.99981 1.00190 1.01306 1.02173 1.02741 Alpha virt. eigenvalues -- 1.03004 1.03412 1.04143 1.04732 1.05350 Alpha virt. eigenvalues -- 1.06152 1.06906 1.07993 1.08606 1.08980 Alpha virt. eigenvalues -- 1.09958 1.10095 1.10772 1.12292 1.12864 Alpha virt. eigenvalues -- 1.13146 1.14190 1.14858 1.15547 1.16110 Alpha virt. eigenvalues -- 1.17270 1.17566 1.18429 1.19118 1.19701 Alpha virt. eigenvalues -- 1.20108 1.21311 1.22058 1.22811 1.22911 Alpha virt. eigenvalues -- 1.23526 1.24078 1.24736 1.25107 1.26216 Alpha virt. eigenvalues -- 1.27009 1.27894 1.28719 1.30074 1.30676 Alpha virt. eigenvalues -- 1.32823 1.33514 1.34141 1.34728 1.35603 Alpha virt. eigenvalues -- 1.36106 1.36425 1.37773 1.39118 1.39790 Alpha virt. eigenvalues -- 1.40409 1.41335 1.42807 1.43254 1.43457 Alpha virt. eigenvalues -- 1.44078 1.45348 1.46473 1.46812 1.47632 Alpha virt. eigenvalues -- 1.48128 1.48521 1.49522 1.50667 1.50691 Alpha virt. eigenvalues -- 1.52227 1.52629 1.53541 1.54336 1.55225 Alpha virt. eigenvalues -- 1.55763 1.56406 1.57525 1.58011 1.58412 Alpha virt. eigenvalues -- 1.59927 1.60257 1.60812 1.61135 1.61472 Alpha virt. eigenvalues -- 1.62351 1.62788 1.63461 1.64109 1.65422 Alpha virt. eigenvalues -- 1.65576 1.66848 1.67969 1.69145 1.69712 Alpha virt. eigenvalues -- 1.70091 1.70618 1.71444 1.72845 1.73920 Alpha virt. eigenvalues -- 1.75510 1.76364 1.76753 1.77513 1.78058 Alpha virt. eigenvalues -- 1.78678 1.79438 1.81184 1.81572 1.82060 Alpha virt. eigenvalues -- 1.83138 1.83898 1.85545 1.86336 1.87173 Alpha virt. eigenvalues -- 1.88266 1.89061 1.89818 1.90362 1.91423 Alpha virt. eigenvalues -- 1.91977 1.92691 1.93360 1.95434 1.96383 Alpha virt. eigenvalues -- 1.96861 1.98516 1.99549 1.99813 2.01332 Alpha virt. eigenvalues -- 2.02006 2.04260 2.04867 2.05531 2.06066 Alpha virt. eigenvalues -- 2.08008 2.08984 2.10760 2.11833 2.13058 Alpha virt. eigenvalues -- 2.13343 2.14108 2.15262 2.16457 2.17066 Alpha virt. eigenvalues -- 2.18603 2.19593 2.20914 2.21963 2.22971 Alpha virt. eigenvalues -- 2.23963 2.24282 2.25834 2.27511 2.28052 Alpha virt. eigenvalues -- 2.28935 2.29804 2.30833 2.31128 2.32478 Alpha virt. eigenvalues -- 2.33121 2.33677 2.37109 2.38304 2.38617 Alpha virt. eigenvalues -- 2.39064 2.40635 2.42192 2.45175 2.45511 Alpha virt. eigenvalues -- 2.46167 2.46814 2.49732 2.50582 2.52356 Alpha virt. eigenvalues -- 2.53708 2.55049 2.57730 2.58072 2.59332 Alpha virt. eigenvalues -- 2.61947 2.64269 2.65698 2.66266 2.67995 Alpha virt. eigenvalues -- 2.71058 2.72229 2.72958 2.74563 2.75120 Alpha virt. eigenvalues -- 2.76436 2.79619 2.80891 2.82205 2.84978 Alpha virt. eigenvalues -- 2.86428 2.88636 2.89586 2.91438 2.93405 Alpha virt. eigenvalues -- 2.96264 2.97504 3.00536 3.01473 3.04398 Alpha virt. eigenvalues -- 3.05587 3.09008 3.10401 3.12219 3.13260 Alpha virt. eigenvalues -- 3.15154 3.17233 3.20342 3.21216 3.22902 Alpha virt. eigenvalues -- 3.23864 3.26165 3.26646 3.28078 3.29221 Alpha virt. eigenvalues -- 3.30758 3.32201 3.33840 3.34881 3.36685 Alpha virt. eigenvalues -- 3.38054 3.39592 3.40483 3.43131 3.44080 Alpha virt. eigenvalues -- 3.44492 3.45268 3.47670 3.49009 3.49026 Alpha virt. eigenvalues -- 3.50276 3.51892 3.52871 3.54580 3.55925 Alpha virt. eigenvalues -- 3.57716 3.59199 3.60510 3.61799 3.62414 Alpha virt. eigenvalues -- 3.63144 3.64551 3.66312 3.68125 3.69601 Alpha virt. eigenvalues -- 3.70311 3.71089 3.71556 3.72539 3.75133 Alpha virt. eigenvalues -- 3.75638 3.77183 3.77886 3.79687 3.80946 Alpha virt. eigenvalues -- 3.82021 3.82782 3.84473 3.84940 3.86661 Alpha virt. eigenvalues -- 3.87660 3.90352 3.91293 3.92490 3.95026 Alpha virt. eigenvalues -- 3.96279 3.97645 3.98583 3.99529 4.02091 Alpha virt. eigenvalues -- 4.02604 4.03634 4.04578 4.05319 4.06575 Alpha virt. eigenvalues -- 4.06980 4.09176 4.10181 4.11714 4.12780 Alpha virt. eigenvalues -- 4.14405 4.14861 4.17397 4.19699 4.20669 Alpha virt. eigenvalues -- 4.21334 4.23444 4.24527 4.26821 4.27405 Alpha virt. eigenvalues -- 4.28127 4.29577 4.31567 4.33904 4.34970 Alpha virt. eigenvalues -- 4.36392 4.38023 4.39018 4.41419 4.42346 Alpha virt. eigenvalues -- 4.43744 4.45429 4.47758 4.48949 4.49822 Alpha virt. eigenvalues -- 4.51087 4.53406 4.53722 4.56162 4.58457 Alpha virt. eigenvalues -- 4.60386 4.61584 4.62455 4.63624 4.64591 Alpha virt. eigenvalues -- 4.65738 4.66136 4.66552 4.68566 4.71912 Alpha virt. eigenvalues -- 4.72742 4.73567 4.75272 4.77556 4.79533 Alpha virt. eigenvalues -- 4.81810 4.83560 4.84466 4.87900 4.88647 Alpha virt. eigenvalues -- 4.90254 4.92524 4.94408 4.95935 4.97290 Alpha virt. eigenvalues -- 4.98711 5.00589 5.01386 5.02133 5.03551 Alpha virt. eigenvalues -- 5.05642 5.06177 5.07474 5.08096 5.11374 Alpha virt. eigenvalues -- 5.12335 5.15230 5.15729 5.18918 5.19505 Alpha virt. eigenvalues -- 5.20939 5.22472 5.23743 5.26107 5.26748 Alpha virt. eigenvalues -- 5.29344 5.32253 5.33276 5.34448 5.37392 Alpha virt. eigenvalues -- 5.40482 5.42241 5.44830 5.46050 5.49010 Alpha virt. eigenvalues -- 5.49141 5.51337 5.53719 5.54628 5.60331 Alpha virt. eigenvalues -- 5.64774 5.66245 5.67656 5.70310 5.72717 Alpha virt. eigenvalues -- 5.78379 5.81219 5.83339 5.87586 5.90119 Alpha virt. eigenvalues -- 5.92032 5.94963 5.95685 5.99769 6.03138 Alpha virt. eigenvalues -- 6.04052 6.05959 6.08835 6.13017 6.14063 Alpha virt. eigenvalues -- 6.21601 6.23825 6.27599 6.30157 6.30795 Alpha virt. eigenvalues -- 6.36956 6.44080 6.47436 6.47937 6.52315 Alpha virt. eigenvalues -- 6.53351 6.54805 6.57291 6.59806 6.62149 Alpha virt. eigenvalues -- 6.63389 6.65483 6.68509 6.70608 6.72562 Alpha virt. eigenvalues -- 6.73742 6.74533 6.76692 6.80079 6.81944 Alpha virt. eigenvalues -- 6.90006 6.92064 6.92904 6.95888 6.98729 Alpha virt. eigenvalues -- 6.99265 7.01610 7.03315 7.04256 7.07866 Alpha virt. eigenvalues -- 7.08826 7.09415 7.13506 7.16881 7.21949 Alpha virt. eigenvalues -- 7.25618 7.31046 7.33077 7.36281 7.46219 Alpha virt. eigenvalues -- 7.48515 7.56351 7.64890 7.67646 7.72107 Alpha virt. eigenvalues -- 7.78305 7.94386 8.01505 8.23422 8.37944 Alpha virt. eigenvalues -- 8.41864 14.16474 14.98466 15.44531 15.64544 Alpha virt. eigenvalues -- 17.23750 17.41827 18.16702 18.76467 19.21884 Beta occ. eigenvalues -- -19.35625 -19.33692 -19.31652 -19.29143 -10.36905 Beta occ. eigenvalues -- -10.35333 -10.29989 -10.29670 -10.28465 -1.27355 Beta occ. eigenvalues -- -1.23410 -1.05649 -0.96762 -0.88930 -0.86035 Beta occ. eigenvalues -- -0.79041 -0.72984 -0.69071 -0.63614 -0.62600 Beta occ. eigenvalues -- -0.59067 -0.57224 -0.55302 -0.54810 -0.51453 Beta occ. eigenvalues -- -0.50384 -0.49718 -0.48353 -0.46687 -0.45950 Beta occ. eigenvalues -- -0.44494 -0.44127 -0.41871 -0.39993 -0.39015 Beta occ. eigenvalues -- -0.32098 Beta virt. eigenvalues -- -0.05001 0.02846 0.03259 0.03597 0.04520 Beta virt. eigenvalues -- 0.05233 0.05529 0.06126 0.06556 0.06771 Beta virt. eigenvalues -- 0.07734 0.08238 0.08567 0.09740 0.10707 Beta virt. eigenvalues -- 0.11464 0.11697 0.11840 0.12219 0.12578 Beta virt. eigenvalues -- 0.13124 0.13843 0.14069 0.14266 0.14832 Beta virt. eigenvalues -- 0.15346 0.15716 0.16220 0.16757 0.17148 Beta virt. eigenvalues -- 0.17639 0.18526 0.18781 0.19003 0.19966 Beta virt. eigenvalues -- 0.20484 0.20720 0.21932 0.22644 0.23084 Beta virt. eigenvalues -- 0.23201 0.24330 0.24503 0.25318 0.25392 Beta virt. eigenvalues -- 0.26072 0.26758 0.27172 0.27390 0.27913 Beta virt. eigenvalues -- 0.28379 0.28747 0.29249 0.29546 0.29874 Beta virt. eigenvalues -- 0.30056 0.30784 0.31734 0.32104 0.33004 Beta virt. eigenvalues -- 0.33367 0.33911 0.34334 0.34798 0.35152 Beta virt. eigenvalues -- 0.35600 0.36413 0.36881 0.37811 0.37940 Beta virt. eigenvalues -- 0.38332 0.38619 0.39200 0.39597 0.40212 Beta virt. eigenvalues -- 0.40444 0.41079 0.41352 0.41596 0.42032 Beta virt. eigenvalues -- 0.42312 0.43006 0.43389 0.44321 0.44936 Beta virt. eigenvalues -- 0.45644 0.45951 0.46264 0.46752 0.47531 Beta virt. eigenvalues -- 0.47814 0.47933 0.49251 0.49850 0.50264 Beta virt. eigenvalues -- 0.51048 0.51251 0.51483 0.52481 0.52697 Beta virt. eigenvalues -- 0.53364 0.54160 0.54760 0.54889 0.55393 Beta virt. eigenvalues -- 0.55635 0.56447 0.57504 0.57931 0.58550 Beta virt. eigenvalues -- 0.58940 0.59306 0.60297 0.60758 0.61393 Beta virt. eigenvalues -- 0.62583 0.63355 0.63391 0.64327 0.64977 Beta virt. eigenvalues -- 0.65696 0.65931 0.66375 0.67914 0.68513 Beta virt. eigenvalues -- 0.69178 0.70213 0.70613 0.72039 0.72802 Beta virt. eigenvalues -- 0.73671 0.74017 0.74784 0.75202 0.76274 Beta virt. eigenvalues -- 0.76821 0.77068 0.77688 0.78605 0.79471 Beta virt. eigenvalues -- 0.80443 0.80949 0.81816 0.82037 0.83112 Beta virt. eigenvalues -- 0.83466 0.84405 0.85553 0.86265 0.86617 Beta virt. eigenvalues -- 0.86676 0.87439 0.87639 0.87864 0.88869 Beta virt. eigenvalues -- 0.89525 0.90374 0.90732 0.92183 0.92560 Beta virt. eigenvalues -- 0.93084 0.93392 0.93632 0.95400 0.95543 Beta virt. eigenvalues -- 0.96415 0.97193 0.97687 0.98722 0.98890 Beta virt. eigenvalues -- 0.99736 1.00092 1.00288 1.01360 1.02235 Beta virt. eigenvalues -- 1.02844 1.03068 1.03497 1.04187 1.04812 Beta virt. eigenvalues -- 1.05402 1.06225 1.07088 1.08151 1.08761 Beta virt. eigenvalues -- 1.09014 1.10034 1.10175 1.10900 1.12343 Beta virt. eigenvalues -- 1.12924 1.13227 1.14246 1.14955 1.15604 Beta virt. eigenvalues -- 1.16258 1.17321 1.17705 1.18576 1.19142 Beta virt. eigenvalues -- 1.19828 1.20138 1.21349 1.22103 1.22926 Beta virt. eigenvalues -- 1.22974 1.23572 1.24118 1.24852 1.25273 Beta virt. eigenvalues -- 1.26329 1.27052 1.27944 1.28796 1.30180 Beta virt. eigenvalues -- 1.30769 1.32871 1.33725 1.34223 1.34852 Beta virt. eigenvalues -- 1.35730 1.36214 1.36546 1.37823 1.39221 Beta virt. eigenvalues -- 1.39910 1.40513 1.41437 1.42869 1.43337 Beta virt. eigenvalues -- 1.43547 1.44196 1.45394 1.46592 1.46899 Beta virt. eigenvalues -- 1.47721 1.48228 1.48628 1.49664 1.50757 Beta virt. eigenvalues -- 1.50792 1.52379 1.52690 1.53726 1.54618 Beta virt. eigenvalues -- 1.55299 1.55862 1.56527 1.57621 1.58106 Beta virt. eigenvalues -- 1.58536 1.59992 1.60354 1.60945 1.61359 Beta virt. eigenvalues -- 1.61602 1.62451 1.62874 1.63531 1.64237 Beta virt. eigenvalues -- 1.65589 1.65672 1.66962 1.68185 1.69329 Beta virt. eigenvalues -- 1.69836 1.70309 1.70731 1.71507 1.72927 Beta virt. eigenvalues -- 1.74017 1.75731 1.76511 1.76975 1.77721 Beta virt. eigenvalues -- 1.78164 1.78930 1.79606 1.81344 1.81655 Beta virt. eigenvalues -- 1.82187 1.83265 1.84191 1.85714 1.86531 Beta virt. eigenvalues -- 1.87457 1.88470 1.89184 1.89951 1.90471 Beta virt. eigenvalues -- 1.91570 1.92179 1.92878 1.93492 1.95515 Beta virt. eigenvalues -- 1.96594 1.97059 1.98732 1.99737 1.99934 Beta virt. eigenvalues -- 2.01477 2.02116 2.04397 2.05073 2.05692 Beta virt. eigenvalues -- 2.06327 2.08174 2.09121 2.10879 2.11972 Beta virt. eigenvalues -- 2.13168 2.13560 2.14318 2.15415 2.16619 Beta virt. eigenvalues -- 2.17261 2.18675 2.19697 2.21116 2.22162 Beta virt. eigenvalues -- 2.23099 2.24299 2.24427 2.25948 2.27648 Beta virt. eigenvalues -- 2.28249 2.29409 2.30078 2.31132 2.31383 Beta virt. eigenvalues -- 2.32709 2.33275 2.33908 2.37431 2.38733 Beta virt. eigenvalues -- 2.38860 2.39388 2.40803 2.42483 2.45478 Beta virt. eigenvalues -- 2.45763 2.46478 2.47039 2.50015 2.50788 Beta virt. eigenvalues -- 2.52831 2.53901 2.55263 2.58025 2.58251 Beta virt. eigenvalues -- 2.59605 2.62214 2.64533 2.66007 2.66587 Beta virt. eigenvalues -- 2.68251 2.71422 2.72509 2.73126 2.74825 Beta virt. eigenvalues -- 2.75421 2.76715 2.79808 2.81216 2.82449 Beta virt. eigenvalues -- 2.85182 2.86744 2.88851 2.89857 2.91840 Beta virt. eigenvalues -- 2.93737 2.96576 2.98022 3.00964 3.01974 Beta virt. eigenvalues -- 3.04700 3.05889 3.09304 3.10648 3.12503 Beta virt. eigenvalues -- 3.13444 3.15444 3.17522 3.20571 3.21452 Beta virt. eigenvalues -- 3.23131 3.24178 3.26466 3.26901 3.28348 Beta virt. eigenvalues -- 3.29454 3.31109 3.32467 3.34129 3.35148 Beta virt. eigenvalues -- 3.36908 3.38241 3.40100 3.40940 3.43318 Beta virt. eigenvalues -- 3.44285 3.44986 3.45430 3.47950 3.49225 Beta virt. eigenvalues -- 3.49463 3.50465 3.52284 3.53101 3.54813 Beta virt. eigenvalues -- 3.56153 3.57849 3.59329 3.60765 3.61993 Beta virt. eigenvalues -- 3.62820 3.63429 3.64667 3.66738 3.68281 Beta virt. eigenvalues -- 3.69804 3.70476 3.71279 3.71862 3.72806 Beta virt. eigenvalues -- 3.75295 3.75752 3.77292 3.78098 3.79841 Beta virt. eigenvalues -- 3.81208 3.82275 3.83157 3.84842 3.85459 Beta virt. eigenvalues -- 3.86946 3.88037 3.90593 3.91662 3.92776 Beta virt. eigenvalues -- 3.95304 3.96564 3.97797 3.99072 3.99856 Beta virt. eigenvalues -- 4.02260 4.02759 4.03782 4.04936 4.05497 Beta virt. eigenvalues -- 4.06813 4.07300 4.09406 4.10721 4.12063 Beta virt. eigenvalues -- 4.13170 4.14724 4.15193 4.17512 4.20084 Beta virt. eigenvalues -- 4.20909 4.21608 4.23591 4.24905 4.27036 Beta virt. eigenvalues -- 4.27890 4.28704 4.29738 4.31823 4.34133 Beta virt. eigenvalues -- 4.35343 4.37189 4.38172 4.39477 4.41710 Beta virt. eigenvalues -- 4.42608 4.44116 4.45581 4.47893 4.49121 Beta virt. eigenvalues -- 4.49995 4.51279 4.53723 4.53968 4.56630 Beta virt. eigenvalues -- 4.58625 4.60539 4.61746 4.62736 4.63837 Beta virt. eigenvalues -- 4.64685 4.66040 4.66426 4.66843 4.68696 Beta virt. eigenvalues -- 4.72125 4.72913 4.73766 4.75491 4.77744 Beta virt. eigenvalues -- 4.79619 4.81991 4.83985 4.84636 4.88026 Beta virt. eigenvalues -- 4.88760 4.90482 4.92871 4.94605 4.96077 Beta virt. eigenvalues -- 4.97375 4.98970 5.00811 5.01557 5.02365 Beta virt. eigenvalues -- 5.03696 5.05775 5.06335 5.07590 5.08415 Beta virt. eigenvalues -- 5.11545 5.12500 5.15325 5.15847 5.19158 Beta virt. eigenvalues -- 5.19626 5.21095 5.22669 5.23992 5.26246 Beta virt. eigenvalues -- 5.26904 5.29504 5.32433 5.33427 5.34614 Beta virt. eigenvalues -- 5.37559 5.40586 5.42430 5.44966 5.46152 Beta virt. eigenvalues -- 5.49236 5.49359 5.51590 5.53868 5.54713 Beta virt. eigenvalues -- 5.60390 5.65214 5.66686 5.67856 5.70493 Beta virt. eigenvalues -- 5.72944 5.78635 5.81515 5.83679 5.88462 Beta virt. eigenvalues -- 5.90271 5.92165 5.95116 5.95836 5.99838 Beta virt. eigenvalues -- 6.03231 6.04434 6.06196 6.09050 6.13401 Beta virt. eigenvalues -- 6.14553 6.22299 6.24337 6.28292 6.30384 Beta virt. eigenvalues -- 6.31189 6.37235 6.44886 6.47688 6.48051 Beta virt. eigenvalues -- 6.52402 6.53766 6.55019 6.58433 6.60010 Beta virt. eigenvalues -- 6.62758 6.64000 6.66878 6.69311 6.70847 Beta virt. eigenvalues -- 6.73022 6.74563 6.75342 6.77194 6.80339 Beta virt. eigenvalues -- 6.82972 6.90210 6.92539 6.93140 6.96513 Beta virt. eigenvalues -- 6.99725 7.00062 7.02576 7.04175 7.06017 Beta virt. eigenvalues -- 7.08898 7.09494 7.10319 7.14541 7.17464 Beta virt. eigenvalues -- 7.23771 7.26361 7.31419 7.34543 7.37265 Beta virt. eigenvalues -- 7.47073 7.49490 7.57858 7.66064 7.68625 Beta virt. eigenvalues -- 7.72708 7.78663 7.95350 8.03166 8.23531 Beta virt. eigenvalues -- 8.38185 8.42383 14.17897 14.98782 15.44705 Beta virt. eigenvalues -- 15.64812 17.23959 17.42049 18.17000 18.76706 Beta virt. eigenvalues -- 19.21993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.555064 0.473539 0.426055 0.320954 -0.503837 -0.189517 2 H 0.473539 0.553704 -0.037770 -0.023494 -0.087797 -0.025016 3 H 0.426055 -0.037770 0.427611 -0.013995 -0.031132 -0.041621 4 H 0.320954 -0.023494 -0.013995 0.422707 0.025441 -0.007310 5 C -0.503837 -0.087797 -0.031132 0.025441 6.598910 0.159946 6 H -0.189517 -0.025016 -0.041621 -0.007310 0.159946 0.553546 7 C -0.131962 -0.018084 -0.048853 -0.036663 -0.163080 -0.022132 8 H 0.032419 -0.004567 0.005066 0.004713 -0.046000 -0.024669 9 C -0.097493 0.011424 -0.012101 -0.019390 0.071787 0.033805 10 H -0.005184 0.000419 -0.003678 0.001521 -0.008674 0.005531 11 H -0.019105 0.003432 -0.006109 -0.012216 -0.049438 0.001724 12 C 0.032149 -0.000406 0.004580 0.011496 -0.028711 -0.003593 13 H 0.008102 -0.003004 0.002823 0.004667 -0.028214 0.002326 14 H -0.000866 -0.000264 0.000019 -0.000126 0.001940 0.000464 15 H 0.002525 0.000805 0.000429 -0.000891 0.005401 -0.001581 16 O 0.045389 0.015451 0.000664 0.014863 -0.326946 -0.047400 17 O 0.031217 -0.004305 0.006611 -0.003691 -0.145807 -0.000689 18 H -0.009380 0.000153 -0.000391 -0.000694 0.027583 0.003617 19 O 0.025166 0.014427 0.012460 -0.000146 0.118099 -0.029894 20 O -0.002465 0.000655 0.022732 -0.002101 -0.243083 0.077594 7 8 9 10 11 12 1 C -0.131962 0.032419 -0.097493 -0.005184 -0.019105 0.032149 2 H -0.018084 -0.004567 0.011424 0.000419 0.003432 -0.000406 3 H -0.048853 0.005066 -0.012101 -0.003678 -0.006109 0.004580 4 H -0.036663 0.004713 -0.019390 0.001521 -0.012216 0.011496 5 C -0.163080 -0.046000 0.071787 -0.008674 -0.049438 -0.028711 6 H -0.022132 -0.024669 0.033805 0.005531 0.001724 -0.003593 7 C 6.041846 0.315429 -0.209454 -0.130334 -0.024620 0.055060 8 H 0.315429 0.637449 -0.118882 -0.042851 0.005047 0.011590 9 C -0.209454 -0.118882 5.813907 0.480899 0.478988 -0.076651 10 H -0.130334 -0.042851 0.480899 0.618355 -0.043914 -0.115155 11 H -0.024620 0.005047 0.478988 -0.043914 0.573461 -0.019404 12 C 0.055060 0.011590 -0.076651 -0.115155 -0.019404 5.838815 13 H -0.030767 -0.000179 0.031608 0.013048 -0.001718 0.301167 14 H 0.005313 0.000543 -0.054262 -0.010908 -0.019863 0.475163 15 H -0.003175 0.001406 0.005912 -0.014858 0.003892 0.419457 16 O 0.054760 0.001989 0.001332 0.001907 0.006773 0.003002 17 O -0.018097 -0.044585 -0.009597 0.000869 -0.004396 0.015072 18 H 0.010654 0.000252 -0.001914 -0.000100 -0.000114 0.000895 19 O -0.321505 -0.097929 0.046020 0.012085 0.019243 0.016770 20 O 0.016311 0.020843 -0.003886 -0.001813 -0.001105 -0.009545 13 14 15 16 17 18 1 C 0.008102 -0.000866 0.002525 0.045389 0.031217 -0.009380 2 H -0.003004 -0.000264 0.000805 0.015451 -0.004305 0.000153 3 H 0.002823 0.000019 0.000429 0.000664 0.006611 -0.000391 4 H 0.004667 -0.000126 -0.000891 0.014863 -0.003691 -0.000694 5 C -0.028214 0.001940 0.005401 -0.326946 -0.145807 0.027583 6 H 0.002326 0.000464 -0.001581 -0.047400 -0.000689 0.003617 7 C -0.030767 0.005313 -0.003175 0.054760 -0.018097 0.010654 8 H -0.000179 0.000543 0.001406 0.001989 -0.044585 0.000252 9 C 0.031608 -0.054262 0.005912 0.001332 -0.009597 -0.001914 10 H 0.013048 -0.010908 -0.014858 0.001907 0.000869 -0.000100 11 H -0.001718 -0.019863 0.003892 0.006773 -0.004396 -0.000114 12 C 0.301167 0.475163 0.419457 0.003002 0.015072 0.000895 13 H 0.386997 -0.027061 0.007898 0.026628 -0.001647 -0.000027 14 H -0.027061 0.425153 -0.006124 -0.002180 0.002505 -0.000082 15 H 0.007898 -0.006124 0.371005 -0.001838 -0.001891 0.000459 16 O 0.026628 -0.002180 -0.001838 8.867770 -0.204751 0.027541 17 O -0.001647 0.002505 -0.001891 -0.204751 8.497963 0.169959 18 H -0.000027 -0.000082 0.000459 0.027541 0.169959 0.626813 19 O 0.000873 -0.000065 0.002581 -0.009593 0.019293 -0.000001 20 O -0.001659 0.000105 -0.000845 0.031292 -0.011547 -0.004115 19 20 1 C 0.025166 -0.002465 2 H 0.014427 0.000655 3 H 0.012460 0.022732 4 H -0.000146 -0.002101 5 C 0.118099 -0.243083 6 H -0.029894 0.077594 7 C -0.321505 0.016311 8 H -0.097929 0.020843 9 C 0.046020 -0.003886 10 H 0.012085 -0.001813 11 H 0.019243 -0.001105 12 C 0.016770 -0.009545 13 H 0.000873 -0.001659 14 H -0.000065 0.000105 15 H 0.002581 -0.000845 16 O -0.009593 0.031292 17 O 0.019293 -0.011547 18 H -0.000001 -0.004115 19 O 8.925330 -0.219725 20 O -0.219725 8.874902 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005231 0.011123 -0.003360 -0.000642 -0.092109 0.006184 2 H 0.011123 0.012933 0.004281 -0.006207 -0.027444 -0.000026 3 H -0.003360 0.004281 -0.000806 -0.001167 -0.006010 0.001030 4 H -0.000642 -0.006207 -0.001167 0.023020 0.007544 -0.000689 5 C -0.092109 -0.027444 -0.006010 0.007544 0.893061 0.064836 6 H 0.006184 -0.000026 0.001030 -0.000689 0.064836 -0.083279 7 C 0.024480 0.001931 0.002693 -0.001798 -0.044460 0.001500 8 H 0.000459 0.000633 0.000210 -0.000697 -0.032715 -0.006713 9 C 0.001564 0.001378 0.000204 -0.002461 -0.021292 -0.005316 10 H 0.000545 -0.000004 0.000177 0.000115 0.003468 -0.000674 11 H 0.000820 0.000977 0.001048 -0.002622 -0.008428 -0.001098 12 C -0.002136 -0.000419 -0.000698 0.000674 0.008414 0.000374 13 H 0.000648 -0.000596 -0.000033 0.002136 0.005879 -0.000163 14 H -0.000627 0.000020 -0.000161 -0.000316 -0.000012 0.000102 15 H 0.000112 -0.000009 -0.000005 0.000124 0.000112 0.000068 16 O 0.017587 0.005778 0.001202 -0.001125 -0.116019 -0.010799 17 O 0.001540 0.000481 -0.000328 -0.000121 -0.019535 0.000681 18 H -0.000768 -0.000056 0.000042 -0.000045 0.008392 0.000110 19 O -0.007504 -0.001681 -0.002307 0.001700 0.013363 0.007203 20 O 0.016477 0.004060 0.003926 -0.001779 -0.133918 -0.065619 7 8 9 10 11 12 1 C 0.024480 0.000459 0.001564 0.000545 0.000820 -0.002136 2 H 0.001931 0.000633 0.001378 -0.000004 0.000977 -0.000419 3 H 0.002693 0.000210 0.000204 0.000177 0.001048 -0.000698 4 H -0.001798 -0.000697 -0.002461 0.000115 -0.002622 0.000674 5 C -0.044460 -0.032715 -0.021292 0.003468 -0.008428 0.008414 6 H 0.001500 -0.006713 -0.005316 -0.000674 -0.001098 0.000374 7 C 0.021705 -0.005424 -0.011016 0.008531 0.004783 0.005409 8 H -0.005424 0.018243 0.008864 -0.002324 0.002837 -0.003180 9 C -0.011016 0.008864 0.032333 -0.006591 0.000621 -0.002652 10 H 0.008531 -0.002324 -0.006591 -0.001169 -0.001746 0.001549 11 H 0.004783 0.002837 0.000621 -0.001746 -0.001422 -0.000342 12 C 0.005409 -0.003180 -0.002652 0.001549 -0.000342 0.003181 13 H 0.002371 -0.002330 -0.006742 0.001205 -0.002406 -0.000811 14 H -0.002960 0.000418 0.005476 -0.000295 0.000790 -0.001851 15 H 0.000206 -0.000127 -0.001094 0.000429 -0.000204 0.000412 16 O 0.010519 0.003771 0.000028 -0.000229 0.001091 -0.001956 17 O 0.002455 0.002798 0.003527 -0.000142 0.000425 -0.001074 18 H -0.000554 -0.000769 -0.000544 0.000002 -0.000104 0.000154 19 O -0.005489 -0.002242 0.007875 -0.001271 -0.001396 -0.001116 20 O 0.017180 0.014524 0.005432 -0.000388 0.003215 -0.001139 13 14 15 16 17 18 1 C 0.000648 -0.000627 0.000112 0.017587 0.001540 -0.000768 2 H -0.000596 0.000020 -0.000009 0.005778 0.000481 -0.000056 3 H -0.000033 -0.000161 -0.000005 0.001202 -0.000328 0.000042 4 H 0.002136 -0.000316 0.000124 -0.001125 -0.000121 -0.000045 5 C 0.005879 -0.000012 0.000112 -0.116019 -0.019535 0.008392 6 H -0.000163 0.000102 0.000068 -0.010799 0.000681 0.000110 7 C 0.002371 -0.002960 0.000206 0.010519 0.002455 -0.000554 8 H -0.002330 0.000418 -0.000127 0.003771 0.002798 -0.000769 9 C -0.006742 0.005476 -0.001094 0.000028 0.003527 -0.000544 10 H 0.001205 -0.000295 0.000429 -0.000229 -0.000142 0.000002 11 H -0.002406 0.000790 -0.000204 0.001091 0.000425 -0.000104 12 C -0.000811 -0.001851 0.000412 -0.001956 -0.001074 0.000154 13 H 0.005211 -0.003612 0.000808 0.000330 -0.001491 0.000169 14 H -0.003612 0.003906 -0.000689 -0.000461 0.000221 -0.000003 15 H 0.000808 -0.000689 -0.001088 0.000024 0.000071 -0.000014 16 O 0.000330 -0.000461 0.000024 0.177091 -0.003485 -0.002471 17 O -0.001491 0.000221 0.000071 -0.003485 0.005212 -0.000469 18 H 0.000169 -0.000003 -0.000014 -0.002471 -0.000469 0.002332 19 O -0.000039 0.000028 0.000008 -0.002562 0.000116 0.000009 20 O -0.001017 0.000054 -0.000008 0.017276 0.001820 -0.001117 19 20 1 C -0.007504 0.016477 2 H -0.001681 0.004060 3 H -0.002307 0.003926 4 H 0.001700 -0.001779 5 C 0.013363 -0.133918 6 H 0.007203 -0.065619 7 C -0.005489 0.017180 8 H -0.002242 0.014524 9 C 0.007875 0.005432 10 H -0.001271 -0.000388 11 H -0.001396 0.003215 12 C -0.001116 -0.001139 13 H -0.000039 -0.001017 14 H 0.000028 0.000054 15 H 0.000008 -0.000008 16 O -0.002562 0.017276 17 O 0.000116 0.001820 18 H 0.000009 -0.001117 19 O 0.077505 -0.041913 20 O -0.041913 0.589934 Mulliken charges and spin densities: 1 2 1 C -0.992772 -0.030839 2 H 0.130698 0.007154 3 H 0.286602 -0.000061 4 H 0.314355 0.015643 5 C 0.653614 0.503127 6 H 0.554870 -0.092287 7 C 0.659353 0.032061 8 H 0.342916 -0.003766 9 C -0.372051 0.009595 10 H 0.242835 0.001188 11 H 0.109442 -0.003163 12 C -0.931749 0.002792 13 H 0.308139 -0.000482 14 H 0.210597 0.000029 15 H 0.209433 -0.000864 16 O -0.506653 0.095589 17 O -0.292485 -0.007299 18 H 0.148891 0.004296 19 O -0.533489 0.040288 20 O -0.542546 0.426997 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.261117 -0.008104 5 C 0.653614 0.503127 7 C 1.002269 0.028296 9 C -0.019773 0.007620 12 C -0.203580 0.001476 16 O -0.506653 0.095589 17 O -0.143594 -0.003003 19 O -0.533489 0.040288 20 O 0.012324 0.334710 Electronic spatial extent (au): = 1241.5036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8702 Y= 2.0444 Z= 1.0792 Tot= 2.4701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7487 YY= -62.4091 ZZ= -52.3875 XY= -7.4661 XZ= -0.1647 YZ= -1.9079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4331 YY= -7.2273 ZZ= 2.7943 XY= -7.4661 XZ= -0.1647 YZ= -1.9079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0443 YYY= 9.9052 ZZZ= -2.6082 XYY= -3.5989 XXY= 16.4694 XXZ= -5.2184 XZZ= -5.8562 YZZ= 1.6339 YYZ= -1.4269 XYZ= 6.6404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.8277 YYYY= -562.8031 ZZZZ= -335.1572 XXXY= -45.4200 XXXZ= 16.0529 YYYX= -28.3830 YYYZ= -9.0333 ZZZX= 4.1539 ZZZY= -3.0559 XXYY= -191.3143 XXZZ= -163.1566 YYZZ= -144.0929 XXYZ= -13.8359 YYXZ= 8.9979 ZZXY= -8.5188 N-N= 5.164302412460D+02 E-N=-2.199641760252D+03 KE= 4.949798896062D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00591 -6.64456 -2.37094 -2.21639 2 H(1) 0.00353 15.76408 5.62502 5.25833 3 H(1) 0.00131 5.87417 2.09605 1.95941 4 H(1) 0.01242 55.50912 19.80703 18.51585 5 C(13) 0.04569 51.36306 18.32762 17.13287 6 H(1) -0.01627 -72.74643 -25.95773 -24.26560 7 C(13) -0.01575 -17.70447 -6.31739 -5.90557 8 H(1) -0.00011 -0.51331 -0.18316 -0.17122 9 C(13) 0.00504 5.67051 2.02338 1.89148 10 H(1) 0.00235 10.49743 3.74575 3.50157 11 H(1) -0.00024 -1.06518 -0.38008 -0.35531 12 C(13) -0.00022 -0.24301 -0.08671 -0.08106 13 H(1) -0.00003 -0.13140 -0.04689 -0.04383 14 H(1) -0.00008 -0.36083 -0.12875 -0.12036 15 H(1) 0.00001 0.05304 0.01893 0.01769 16 O(17) 0.01941 -11.76632 -4.19851 -3.92482 17 O(17) 0.02360 -14.30768 -5.10534 -4.77253 18 H(1) 0.00164 7.33322 2.61667 2.44610 19 O(17) 0.04302 -26.07888 -9.30559 -8.69898 20 O(17) 0.03763 -22.81120 -8.13960 -7.60900 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001902 -0.009400 0.011302 2 Atom -0.006456 -0.004520 0.010975 3 Atom -0.005488 -0.001852 0.007340 4 Atom -0.000153 -0.004434 0.004587 5 Atom 0.543009 -0.247757 -0.295253 6 Atom -0.024031 0.072648 -0.048617 7 Atom -0.021623 0.041236 -0.019613 8 Atom -0.002981 -0.004073 0.007054 9 Atom 0.018843 -0.007053 -0.011790 10 Atom 0.003618 -0.001829 -0.001788 11 Atom 0.004573 -0.002230 -0.002343 12 Atom 0.004549 -0.001504 -0.003045 13 Atom 0.005378 -0.001845 -0.003533 14 Atom 0.002743 -0.001262 -0.001480 15 Atom 0.002426 -0.001339 -0.001087 16 Atom 0.489760 -0.255738 -0.234022 17 Atom 0.015693 0.003096 -0.018789 18 Atom -0.003281 0.002373 0.000908 19 Atom -0.190021 -0.120127 0.310148 20 Atom -0.957892 0.562802 0.395090 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003392 0.011284 0.003608 2 Atom 0.000040 -0.002579 0.003605 3 Atom -0.001297 0.004079 -0.006669 4 Atom 0.001719 0.006112 0.001036 5 Atom 0.224688 0.081339 0.021216 6 Atom 0.087143 0.048918 0.091240 7 Atom -0.021747 -0.012377 0.044874 8 Atom 0.002075 -0.006744 -0.000471 9 Atom -0.009611 0.001731 -0.000730 10 Atom -0.001734 -0.001462 0.001867 11 Atom -0.003698 0.002806 -0.000569 12 Atom 0.001378 -0.001411 -0.000209 13 Atom 0.003293 0.000245 0.000205 14 Atom 0.000580 -0.000291 0.000119 15 Atom 0.001521 -0.002482 -0.000617 16 Atom 0.216076 -0.195177 -0.057749 17 Atom -0.008328 0.020374 0.003226 18 Atom -0.003159 0.004906 -0.005137 19 Atom -0.008515 -0.100620 0.131517 20 Atom 0.030762 0.023214 1.443389 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -1.444 -0.515 -0.482 -0.4460 0.8912 0.0823 1 C(13) Bbb -0.0078 -1.052 -0.375 -0.351 0.7447 0.4205 -0.5183 Bcc 0.0186 2.496 0.891 0.833 0.4965 0.1698 0.8513 Baa -0.0070 -3.736 -1.333 -1.246 0.9354 -0.2960 0.1935 2 H(1) Bbb -0.0051 -2.727 -0.973 -0.910 0.3272 0.9319 -0.1564 Bcc 0.0121 6.462 2.306 2.156 -0.1341 0.2096 0.9686 Baa -0.0069 -3.662 -1.307 -1.221 0.8759 -0.2884 -0.3869 3 H(1) Bbb -0.0050 -2.671 -0.953 -0.891 0.4207 0.8490 0.3197 Bcc 0.0119 6.333 2.260 2.112 0.2363 -0.4428 0.8649 Baa -0.0054 -2.856 -1.019 -0.953 -0.5770 0.7692 0.2746 4 H(1) Bbb -0.0037 -1.957 -0.698 -0.653 0.5881 0.6246 -0.5139 Bcc 0.0090 4.813 1.717 1.606 0.5668 0.1350 0.8127 Baa -0.3072 -41.218 -14.707 -13.749 -0.2608 0.9631 0.0657 5 C(13) Bbb -0.3030 -40.665 -14.510 -13.564 -0.0723 -0.0873 0.9936 Bcc 0.6102 81.883 29.218 27.313 0.9627 0.2544 0.0924 Baa -0.0977 -52.111 -18.594 -17.382 -0.0687 -0.4436 0.8936 6 H(1) Bbb -0.0747 -39.870 -14.227 -13.299 0.8886 -0.4343 -0.1472 Bcc 0.1724 91.981 32.821 30.681 0.4534 0.7840 0.4240 Baa -0.0434 -5.829 -2.080 -1.944 0.0466 -0.4584 0.8875 7 C(13) Bbb -0.0283 -3.796 -1.355 -1.266 0.9648 0.2509 0.0789 Bcc 0.0717 9.625 3.435 3.211 -0.2588 0.8526 0.4539 Baa -0.0072 -3.867 -1.380 -1.290 0.8036 -0.4713 0.3634 8 H(1) Bbb -0.0033 -1.772 -0.632 -0.591 0.3836 0.8771 0.2892 Bcc 0.0106 5.639 2.012 1.881 -0.4550 -0.0930 0.8856 Baa -0.0119 -1.598 -0.570 -0.533 -0.0243 0.1014 0.9945 9 C(13) Bbb -0.0102 -1.371 -0.489 -0.457 0.3175 0.9441 -0.0885 Bcc 0.0221 2.969 1.059 0.990 0.9479 -0.3136 0.0551 Baa -0.0037 -1.965 -0.701 -0.656 0.0344 0.7250 -0.6879 10 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 0.4353 0.6087 0.6633 Bcc 0.0047 2.517 0.898 0.840 0.8996 -0.3223 -0.2947 Baa -0.0042 -2.235 -0.798 -0.746 0.4671 0.7417 -0.4813 11 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 -0.0346 0.5592 0.8283 Bcc 0.0070 3.753 1.339 1.252 0.8835 -0.3703 0.2869 Baa -0.0033 -0.443 -0.158 -0.148 0.1810 -0.0242 0.9832 12 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 -0.1989 0.9781 0.0607 Bcc 0.0051 0.684 0.244 0.228 0.9632 0.2066 -0.1722 Baa -0.0036 -1.902 -0.679 -0.635 0.0541 -0.2195 0.9741 13 H(1) Bbb -0.0031 -1.652 -0.590 -0.551 -0.3585 0.9062 0.2241 Bcc 0.0067 3.555 1.268 1.186 0.9319 0.3614 0.0297 Baa -0.0016 -0.852 -0.304 -0.284 0.1261 -0.5188 0.8455 14 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 -0.0840 0.8437 0.5302 Bcc 0.0028 1.516 0.541 0.506 0.9885 0.1379 -0.0628 Baa -0.0024 -1.284 -0.458 -0.428 0.5011 -0.2318 0.8338 15 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 -0.1356 0.9305 0.3402 Bcc 0.0042 2.237 0.798 0.746 0.8547 0.2836 -0.4348 Baa -0.3146 22.767 8.124 7.594 -0.2213 0.9630 0.1541 16 O(17) Bbb -0.2830 20.479 7.307 6.831 0.2679 -0.0919 0.9591 Bcc 0.5976 -43.245 -15.431 -14.425 0.9377 0.2535 -0.2377 Baa -0.0295 2.137 0.763 0.713 -0.4326 -0.1974 0.8797 17 O(17) Bbb 0.0027 -0.197 -0.070 -0.066 0.1544 0.9451 0.2880 Bcc 0.0268 -1.940 -0.692 -0.647 0.8882 -0.2604 0.3784 Baa -0.0065 -3.483 -1.243 -1.162 0.8228 -0.0354 -0.5673 18 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 0.3933 0.7560 0.5233 Bcc 0.0094 4.991 1.781 1.665 -0.4104 0.6536 -0.6359 Baa -0.2139 15.481 5.524 5.164 0.9350 -0.2573 0.2441 19 O(17) Bbb -0.1510 10.923 3.898 3.644 0.3078 0.9306 -0.1982 Bcc 0.3649 -26.404 -9.422 -8.808 -0.1761 0.2605 0.9493 Baa -0.9686 70.089 25.009 23.379 0.3821 -0.6379 0.6687 20 O(17) Bbb -0.9567 69.223 24.700 23.090 0.9240 0.2533 -0.2863 Bcc 1.9253 -139.312 -49.710 -46.469 0.0133 0.7273 0.6862 --------------------------------------------------------------------------------- 1\1\GINC-NODE220\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-0.3848729232,0.0580889602,1.9720426217\H,-1.1975832399, 0.5137447046,2.534321235\H,-0.367305574,-1.0108930247,2.175330767\H,0. 5569975117,0.4946281564,2.3121997285\C,-0.5788770525,0.271222896,0.500 4900954\H,-1.5938734214,-0.4710486221,0.0790406798\C,0.3101256799,-0.5 53436915,-0.4698315552\H,0.1945304015,-0.1248328864,-1.4668096371\C,1. 7726601079,-0.6945120063,-0.1007751391\H,2.2203907844,-1.4101378593,-0 .7922408856\H,1.8580028225,-1.125811477,0.8976709197\C,2.5131539834,0. 6360352705,-0.1771373719\H,2.1074641827,1.3634677097,0.526318656\H,3.5 68753809,0.500378898,0.0525204218\H,2.438393972,1.0691742443,-1.174994 6\O,-0.7155907673,1.619342371,0.2780325538\O,-0.9630657976,1.890590665 1,-1.0955398234\H,-1.9242672627,1.9622342736,-1.1083391777\O,-0.312265 9673,-1.8229520807,-0.4101999501\O,-1.6700982493,-1.5523202778,-0.5664 965386\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8141161\S2=0.75949\ S2-1=0.\S2A=0.750044\RMSD=8.767e-09\RMSF=1.247e-06\Dipole=0.3049326,0. 809026,0.4437407\Quadrupole=3.6346472,-5.6681233,2.0334761,-5.2278079, -0.0994065,-1.6697719\PG=C01 [X(C5H11O4)]\\@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 5 days 23 hours 36 minutes 54.0 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 08:20:47 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-14-ts131.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.3848729232,0.0580889602,1.9720426217 H,0,-1.1975832399,0.5137447046,2.534321235 H,0,-0.367305574,-1.0108930247,2.175330767 H,0,0.5569975117,0.4946281564,2.3121997285 C,0,-0.5788770525,0.271222896,0.5004900954 H,0,-1.5938734214,-0.4710486221,0.0790406798 C,0,0.3101256799,-0.553436915,-0.4698315552 H,0,0.1945304015,-0.1248328864,-1.4668096371 C,0,1.7726601079,-0.6945120063,-0.1007751391 H,0,2.2203907844,-1.4101378593,-0.7922408856 H,0,1.8580028225,-1.125811477,0.8976709197 C,0,2.5131539834,0.6360352705,-0.1771373719 H,0,2.1074641827,1.3634677097,0.526318656 H,0,3.568753809,0.500378898,0.0525204218 H,0,2.438393972,1.0691742443,-1.1749946 O,0,-0.7155907673,1.619342371,0.2780325538 O,0,-0.9630657976,1.8905906651,-1.0955398234 H,0,-1.9242672627,1.9622342736,-1.1083391777 O,0,-0.3122659673,-1.8229520807,-0.4101999501 O,0,-1.6700982493,-1.5523202778,-0.5664965386 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4995 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3262 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.553 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3732 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2616 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.515 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4151 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.091 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5246 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4218 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.964 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3933 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.076 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4021 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5434 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6893 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.9667 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.12 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.3494 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.6202 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.144 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.6953 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 114.9487 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 118.4952 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.5143 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 107.5535 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 116.7349 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 101.4358 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 111.1844 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 110.1348 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 109.3166 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.6267 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.5898 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.0496 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.7725 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.9567 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.6621 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.6689 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.5844 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.0514 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.9272 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.4532 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.9991 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 111.1698 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 101.5701 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.4557 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.877 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -70.8873 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -167.4786 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 54.9529 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 48.9703 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -47.621 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 174.8105 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 168.7049 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 72.1136 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -65.4549 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) -103.5233 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 14.6347 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) 134.6479 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -167.9614 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) -42.2486 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) 76.4223 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 81.8963 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -152.3909 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -33.72 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -34.8091 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) 90.9037 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) -150.4254 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) -177.4123 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) -54.9326 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) 45.4488 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 12.4207 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 171.9623 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) 56.2109 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -67.0351 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -64.1623 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -179.9136 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 56.8404 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) 57.6439 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -58.1075 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 178.6465 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 47.5673 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -66.1297 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 171.4338 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.1191 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -177.6808 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -57.7976 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.2338 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.0337 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.8495 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.5205 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.6796 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 179.5628 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 96.4081 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -35.5962 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 -0.384873 0.058089 1.972043 2 1 0 -1.197583 0.513745 2.534321 3 1 0 -0.367306 -1.010893 2.175331 4 1 0 0.556998 0.494628 2.312200 5 6 0 -0.578877 0.271223 0.500490 6 1 0 -1.593873 -0.471049 0.079041 7 6 0 0.310126 -0.553437 -0.469832 8 1 0 0.194530 -0.124833 -1.466810 9 6 0 1.772660 -0.694512 -0.100775 10 1 0 2.220391 -1.410138 -0.792241 11 1 0 1.858003 -1.125811 0.897671 12 6 0 2.513154 0.636035 -0.177137 13 1 0 2.107464 1.363468 0.526319 14 1 0 3.568754 0.500379 0.052520 15 1 0 2.438394 1.069174 -1.174995 16 8 0 -0.715591 1.619342 0.278033 17 8 0 -0.963066 1.890591 -1.095540 18 1 0 -1.924267 1.962234 -1.108339 19 8 0 -0.312266 -1.822952 -0.410200 20 8 0 -1.670098 -1.552320 -0.566497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088245 0.000000 3 H 1.088282 1.772782 0.000000 4 H 1.092425 1.768688 1.771910 0.000000 5 C 1.499510 2.139646 2.119829 2.149980 0.000000 6 H 2.307623 2.674933 2.488038 3.247426 1.326199 7 C 2.611463 3.526613 2.768585 2.983133 1.553034 8 H 3.492116 4.284251 3.790244 3.846560 2.150648 9 C 3.085114 4.150417 3.140097 2.952006 2.612258 10 H 4.072389 5.142945 3.957531 4.004068 3.511983 11 H 2.754340 3.834498 2.568583 2.513828 2.836872 12 C 3.653978 4.597449 4.067373 3.169123 3.186365 13 H 3.163207 3.959475 3.805432 2.519564 2.900016 14 H 4.417165 5.373777 4.720469 3.765217 4.178042 15 H 4.347065 5.223778 4.839763 4.003783 3.542301 16 O 2.327350 2.558418 3.261776 2.649962 1.373173 17 O 3.619728 3.889292 4.412724 3.983967 2.305919 18 H 3.935004 3.986874 4.695328 4.473324 2.694054 19 O 3.036226 3.861883 2.710616 3.679437 2.299132 20 O 3.269465 3.755924 3.083509 4.175745 2.377926 6 7 8 9 10 6 H 0.000000 7 C 1.983245 0.000000 8 H 2.389123 1.091343 0.000000 9 C 3.378730 1.514963 2.163580 0.000000 10 H 4.023634 2.118253 2.492220 1.091196 0.000000 11 H 3.607536 2.143268 3.059390 1.090962 1.751562 12 C 4.261330 2.520684 2.760107 1.524637 2.156592 13 H 4.155166 2.810207 3.137979 2.177297 3.073148 14 H 5.253294 3.464396 3.752950 2.162687 2.486318 15 H 4.494894 2.767607 2.558463 2.169732 2.518137 16 O 2.276118 2.516419 2.629628 3.418890 4.352381 17 O 2.711991 2.825915 2.353678 3.893136 4.595780 18 H 2.727617 3.424734 2.995606 4.662699 5.352663 19 O 1.926011 1.415131 2.063220 2.390824 2.594363 20 O 1.261617 2.220000 2.514980 3.578452 3.899626 11 12 13 14 15 11 H 0.000000 12 C 2.165304 0.000000 13 H 2.529159 1.090226 0.000000 14 H 2.507079 1.088777 1.762037 0.000000 15 H 3.074209 1.090375 1.758007 1.762962 0.000000 16 O 3.813555 3.405711 2.845480 4.433796 3.515906 17 O 4.585848 3.808080 3.512327 4.877307 3.500138 18 H 5.278794 4.724050 4.391524 5.801543 4.453629 19 O 2.628041 3.752857 4.109189 4.546899 4.063919 20 O 3.843591 4.737098 4.895512 5.660594 4.911437 16 17 18 19 20 16 O 0.000000 17 O 1.421802 0.000000 18 H 1.870962 0.963953 0.000000 19 O 3.533515 3.831923 4.172958 0.000000 20 O 3.418151 3.554352 3.565149 1.393334 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 -0.330885 0.077512 1.981325 2 1 0 -1.112556 0.564658 2.560942 3 1 0 -0.340157 -0.989055 2.197443 4 1 0 0.633411 0.488608 2.288779 5 6 0 -0.561000 0.279357 0.513389 6 1 0 -1.610085 -0.435988 0.130625 7 6 0 0.273723 -0.583718 -0.471624 8 1 0 0.142352 -0.163409 -1.470178 9 6 0 1.741369 -0.765711 -0.142980 10 1 0 2.146666 -1.502887 -0.837971 11 1 0 1.842475 -1.187760 0.857945 12 6 0 2.519729 0.540278 -0.257292 13 1 0 2.157146 1.288092 0.448329 14 1 0 3.576914 0.374679 -0.056358 15 1 0 2.429270 0.963844 -1.257954 16 8 0 -0.662777 1.628375 0.278026 17 8 0 -0.941685 1.891103 -1.091172 18 1 0 -1.900207 1.992332 -1.077260 19 8 0 -0.385258 -1.832562 -0.378193 20 8 0 -1.738137 -1.521843 -0.498818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5714026 1.5142509 1.1281952 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 516.4431095503 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 = 516.4302412460 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts131.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 = 0.7595 S= 0.5047 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) = -497.814116114 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.86538871D+02 **** Warning!!: The largest beta MO coefficient is 0.86290389D+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= 8.04D+01 3.36D+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= 1.47D+01 4.42D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.34D-01 1.31D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-02 1.82D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-04 1.67D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.83D-06 1.60D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.47D-08 1.27D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.78D-10 1.50D-06. 11 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.71D-12 1.85D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.22D-14 1.75D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.96D-15 3.07D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-15 2.70D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.48D-15 3.64D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.67D-15 5.72D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D-15 4.16D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 6.81D-15 6.56D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.24D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 502 with 63 vectors. Isotropic polarizability for W= 0.000000 88.11 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 -- -19.35941 -19.33693 -19.31812 -19.30257 -10.37535 Alpha occ. eigenvalues -- -10.35358 -10.29967 -10.29686 -10.28465 -1.27848 Alpha occ. eigenvalues -- -1.24642 -1.06145 -0.98556 -0.89687 -0.86575 Alpha occ. eigenvalues -- -0.79580 -0.73497 -0.69511 -0.65012 -0.63467 Alpha occ. eigenvalues -- -0.60003 -0.57946 -0.55820 -0.55238 -0.52306 Alpha occ. eigenvalues -- -0.51811 -0.49963 -0.48693 -0.47829 -0.46452 Alpha occ. eigenvalues -- -0.45367 -0.44583 -0.42398 -0.41747 -0.40592 Alpha occ. eigenvalues -- -0.33857 -0.30692 Alpha virt. eigenvalues -- 0.02754 0.03163 0.03536 0.04460 0.05180 Alpha virt. eigenvalues -- 0.05437 0.06095 0.06447 0.06683 0.07666 Alpha virt. eigenvalues -- 0.08109 0.08399 0.09634 0.10638 0.11376 Alpha virt. eigenvalues -- 0.11582 0.11787 0.12152 0.12490 0.13075 Alpha virt. eigenvalues -- 0.13740 0.13872 0.14011 0.14729 0.15294 Alpha virt. eigenvalues -- 0.15597 0.16043 0.16708 0.17093 0.17562 Alpha virt. eigenvalues -- 0.18474 0.18649 0.18880 0.19764 0.20247 Alpha virt. eigenvalues -- 0.20550 0.21745 0.22514 0.22975 0.23059 Alpha virt. eigenvalues -- 0.24137 0.24243 0.25110 0.25179 0.25740 Alpha virt. eigenvalues -- 0.26608 0.27035 0.27082 0.27790 0.28285 Alpha virt. eigenvalues -- 0.28550 0.28880 0.29438 0.29636 0.29932 Alpha virt. eigenvalues -- 0.30613 0.31542 0.32004 0.32901 0.33300 Alpha virt. eigenvalues -- 0.33808 0.34232 0.34668 0.35016 0.35413 Alpha virt. eigenvalues -- 0.36171 0.36827 0.37562 0.37787 0.38239 Alpha virt. eigenvalues -- 0.38565 0.39090 0.39442 0.40012 0.40320 Alpha virt. eigenvalues -- 0.40934 0.41121 0.41516 0.41791 0.42180 Alpha virt. eigenvalues -- 0.42894 0.43244 0.44214 0.44727 0.45409 Alpha virt. eigenvalues -- 0.45772 0.46186 0.46655 0.47425 0.47690 Alpha virt. eigenvalues -- 0.47882 0.49123 0.49783 0.50183 0.50868 Alpha virt. eigenvalues -- 0.51118 0.51420 0.52394 0.52598 0.53303 Alpha virt. eigenvalues -- 0.53995 0.54687 0.54734 0.55237 0.55530 Alpha virt. eigenvalues -- 0.56363 0.57390 0.57827 0.58437 0.58839 Alpha virt. eigenvalues -- 0.59174 0.60200 0.60716 0.61242 0.62521 Alpha virt. eigenvalues -- 0.63181 0.63286 0.64236 0.64894 0.65562 Alpha virt. eigenvalues -- 0.65833 0.66299 0.67852 0.68429 0.69111 Alpha virt. eigenvalues -- 0.70143 0.70566 0.71951 0.72718 0.73602 Alpha virt. eigenvalues -- 0.73851 0.74715 0.75109 0.76122 0.76747 Alpha virt. eigenvalues -- 0.76994 0.77490 0.78501 0.79401 0.80337 Alpha virt. eigenvalues -- 0.80906 0.81631 0.81997 0.83042 0.83355 Alpha virt. eigenvalues -- 0.84366 0.85483 0.86173 0.86523 0.86582 Alpha virt. eigenvalues -- 0.87349 0.87528 0.87747 0.88763 0.89452 Alpha virt. eigenvalues -- 0.90276 0.90666 0.92058 0.92442 0.93032 Alpha virt. eigenvalues -- 0.93317 0.93569 0.95157 0.95375 0.96267 Alpha virt. eigenvalues -- 0.97098 0.97629 0.98590 0.98825 0.99412 Alpha virt. eigenvalues -- 0.99981 1.00190 1.01306 1.02173 1.02741 Alpha virt. eigenvalues -- 1.03004 1.03412 1.04143 1.04732 1.05350 Alpha virt. eigenvalues -- 1.06152 1.06906 1.07993 1.08606 1.08980 Alpha virt. eigenvalues -- 1.09958 1.10095 1.10772 1.12292 1.12864 Alpha virt. eigenvalues -- 1.13146 1.14190 1.14858 1.15547 1.16110 Alpha virt. eigenvalues -- 1.17270 1.17566 1.18429 1.19118 1.19701 Alpha virt. eigenvalues -- 1.20108 1.21311 1.22058 1.22811 1.22911 Alpha virt. eigenvalues -- 1.23526 1.24078 1.24736 1.25107 1.26216 Alpha virt. eigenvalues -- 1.27009 1.27894 1.28719 1.30074 1.30676 Alpha virt. eigenvalues -- 1.32823 1.33514 1.34141 1.34728 1.35603 Alpha virt. eigenvalues -- 1.36106 1.36425 1.37773 1.39118 1.39790 Alpha virt. eigenvalues -- 1.40409 1.41335 1.42807 1.43254 1.43457 Alpha virt. eigenvalues -- 1.44078 1.45348 1.46473 1.46812 1.47632 Alpha virt. eigenvalues -- 1.48128 1.48521 1.49522 1.50667 1.50691 Alpha virt. eigenvalues -- 1.52227 1.52629 1.53541 1.54336 1.55225 Alpha virt. eigenvalues -- 1.55763 1.56406 1.57525 1.58011 1.58412 Alpha virt. eigenvalues -- 1.59927 1.60257 1.60812 1.61135 1.61472 Alpha virt. eigenvalues -- 1.62351 1.62788 1.63461 1.64109 1.65422 Alpha virt. eigenvalues -- 1.65576 1.66848 1.67969 1.69146 1.69712 Alpha virt. eigenvalues -- 1.70091 1.70618 1.71444 1.72845 1.73920 Alpha virt. eigenvalues -- 1.75510 1.76364 1.76753 1.77513 1.78058 Alpha virt. eigenvalues -- 1.78678 1.79438 1.81184 1.81572 1.82060 Alpha virt. eigenvalues -- 1.83138 1.83898 1.85545 1.86336 1.87173 Alpha virt. eigenvalues -- 1.88266 1.89061 1.89818 1.90362 1.91423 Alpha virt. eigenvalues -- 1.91977 1.92691 1.93360 1.95434 1.96383 Alpha virt. eigenvalues -- 1.96861 1.98516 1.99549 1.99813 2.01332 Alpha virt. eigenvalues -- 2.02006 2.04260 2.04867 2.05531 2.06066 Alpha virt. eigenvalues -- 2.08008 2.08984 2.10760 2.11833 2.13058 Alpha virt. eigenvalues -- 2.13343 2.14108 2.15262 2.16457 2.17066 Alpha virt. eigenvalues -- 2.18603 2.19593 2.20914 2.21963 2.22971 Alpha virt. eigenvalues -- 2.23963 2.24282 2.25834 2.27511 2.28052 Alpha virt. eigenvalues -- 2.28935 2.29804 2.30833 2.31128 2.32478 Alpha virt. eigenvalues -- 2.33121 2.33677 2.37109 2.38304 2.38617 Alpha virt. eigenvalues -- 2.39064 2.40635 2.42192 2.45175 2.45511 Alpha virt. eigenvalues -- 2.46167 2.46814 2.49732 2.50582 2.52356 Alpha virt. eigenvalues -- 2.53708 2.55049 2.57730 2.58072 2.59332 Alpha virt. eigenvalues -- 2.61947 2.64269 2.65698 2.66266 2.67995 Alpha virt. eigenvalues -- 2.71058 2.72229 2.72958 2.74563 2.75120 Alpha virt. eigenvalues -- 2.76436 2.79619 2.80891 2.82205 2.84978 Alpha virt. eigenvalues -- 2.86428 2.88636 2.89586 2.91438 2.93405 Alpha virt. eigenvalues -- 2.96264 2.97504 3.00536 3.01473 3.04398 Alpha virt. eigenvalues -- 3.05587 3.09008 3.10401 3.12219 3.13260 Alpha virt. eigenvalues -- 3.15154 3.17233 3.20342 3.21216 3.22902 Alpha virt. eigenvalues -- 3.23864 3.26165 3.26646 3.28078 3.29221 Alpha virt. eigenvalues -- 3.30758 3.32201 3.33840 3.34881 3.36685 Alpha virt. eigenvalues -- 3.38054 3.39592 3.40483 3.43131 3.44080 Alpha virt. eigenvalues -- 3.44492 3.45268 3.47670 3.49009 3.49026 Alpha virt. eigenvalues -- 3.50276 3.51892 3.52871 3.54580 3.55925 Alpha virt. eigenvalues -- 3.57716 3.59199 3.60510 3.61799 3.62414 Alpha virt. eigenvalues -- 3.63144 3.64551 3.66312 3.68125 3.69601 Alpha virt. eigenvalues -- 3.70311 3.71089 3.71556 3.72539 3.75133 Alpha virt. eigenvalues -- 3.75638 3.77183 3.77886 3.79687 3.80946 Alpha virt. eigenvalues -- 3.82021 3.82782 3.84473 3.84940 3.86661 Alpha virt. eigenvalues -- 3.87660 3.90352 3.91293 3.92490 3.95026 Alpha virt. eigenvalues -- 3.96279 3.97645 3.98583 3.99529 4.02091 Alpha virt. eigenvalues -- 4.02604 4.03634 4.04578 4.05319 4.06575 Alpha virt. eigenvalues -- 4.06980 4.09176 4.10181 4.11714 4.12780 Alpha virt. eigenvalues -- 4.14405 4.14861 4.17397 4.19699 4.20669 Alpha virt. eigenvalues -- 4.21334 4.23444 4.24527 4.26821 4.27405 Alpha virt. eigenvalues -- 4.28127 4.29577 4.31567 4.33904 4.34970 Alpha virt. eigenvalues -- 4.36392 4.38023 4.39018 4.41419 4.42346 Alpha virt. eigenvalues -- 4.43744 4.45429 4.47758 4.48949 4.49822 Alpha virt. eigenvalues -- 4.51087 4.53406 4.53722 4.56162 4.58457 Alpha virt. eigenvalues -- 4.60386 4.61584 4.62455 4.63624 4.64591 Alpha virt. eigenvalues -- 4.65738 4.66136 4.66552 4.68566 4.71912 Alpha virt. eigenvalues -- 4.72742 4.73567 4.75272 4.77556 4.79533 Alpha virt. eigenvalues -- 4.81810 4.83560 4.84466 4.87900 4.88647 Alpha virt. eigenvalues -- 4.90254 4.92524 4.94408 4.95935 4.97290 Alpha virt. eigenvalues -- 4.98711 5.00589 5.01386 5.02133 5.03551 Alpha virt. eigenvalues -- 5.05642 5.06177 5.07474 5.08096 5.11374 Alpha virt. eigenvalues -- 5.12335 5.15230 5.15729 5.18918 5.19505 Alpha virt. eigenvalues -- 5.20939 5.22472 5.23743 5.26107 5.26748 Alpha virt. eigenvalues -- 5.29344 5.32253 5.33276 5.34448 5.37392 Alpha virt. eigenvalues -- 5.40482 5.42241 5.44830 5.46050 5.49010 Alpha virt. eigenvalues -- 5.49141 5.51337 5.53719 5.54628 5.60331 Alpha virt. eigenvalues -- 5.64774 5.66245 5.67656 5.70310 5.72717 Alpha virt. eigenvalues -- 5.78379 5.81219 5.83339 5.87586 5.90119 Alpha virt. eigenvalues -- 5.92032 5.94963 5.95685 5.99769 6.03138 Alpha virt. eigenvalues -- 6.04052 6.05959 6.08835 6.13017 6.14063 Alpha virt. eigenvalues -- 6.21601 6.23825 6.27599 6.30157 6.30795 Alpha virt. eigenvalues -- 6.36956 6.44080 6.47436 6.47937 6.52315 Alpha virt. eigenvalues -- 6.53351 6.54805 6.57291 6.59806 6.62149 Alpha virt. eigenvalues -- 6.63389 6.65483 6.68509 6.70608 6.72562 Alpha virt. eigenvalues -- 6.73742 6.74533 6.76692 6.80079 6.81944 Alpha virt. eigenvalues -- 6.90006 6.92064 6.92904 6.95888 6.98729 Alpha virt. eigenvalues -- 6.99264 7.01610 7.03315 7.04256 7.07866 Alpha virt. eigenvalues -- 7.08826 7.09415 7.13506 7.16881 7.21949 Alpha virt. eigenvalues -- 7.25618 7.31046 7.33077 7.36281 7.46219 Alpha virt. eigenvalues -- 7.48515 7.56351 7.64890 7.67646 7.72107 Alpha virt. eigenvalues -- 7.78305 7.94385 8.01505 8.23422 8.37944 Alpha virt. eigenvalues -- 8.41864 14.16474 14.98466 15.44530 15.64544 Alpha virt. eigenvalues -- 17.23750 17.41827 18.16702 18.76467 19.21884 Beta occ. eigenvalues -- -19.35625 -19.33692 -19.31652 -19.29143 -10.36905 Beta occ. eigenvalues -- -10.35333 -10.29989 -10.29670 -10.28465 -1.27355 Beta occ. eigenvalues -- -1.23410 -1.05649 -0.96762 -0.88930 -0.86035 Beta occ. eigenvalues -- -0.79041 -0.72984 -0.69071 -0.63614 -0.62600 Beta occ. eigenvalues -- -0.59067 -0.57224 -0.55302 -0.54810 -0.51453 Beta occ. eigenvalues -- -0.50384 -0.49718 -0.48353 -0.46687 -0.45950 Beta occ. eigenvalues -- -0.44494 -0.44127 -0.41871 -0.39993 -0.39015 Beta occ. eigenvalues -- -0.32098 Beta virt. eigenvalues -- -0.05001 0.02846 0.03259 0.03597 0.04520 Beta virt. eigenvalues -- 0.05233 0.05529 0.06126 0.06556 0.06771 Beta virt. eigenvalues -- 0.07734 0.08238 0.08567 0.09740 0.10707 Beta virt. eigenvalues -- 0.11464 0.11697 0.11840 0.12219 0.12578 Beta virt. eigenvalues -- 0.13124 0.13843 0.14069 0.14266 0.14832 Beta virt. eigenvalues -- 0.15346 0.15716 0.16220 0.16757 0.17148 Beta virt. eigenvalues -- 0.17639 0.18526 0.18781 0.19003 0.19966 Beta virt. eigenvalues -- 0.20484 0.20720 0.21932 0.22644 0.23084 Beta virt. eigenvalues -- 0.23201 0.24330 0.24503 0.25318 0.25392 Beta virt. eigenvalues -- 0.26072 0.26758 0.27172 0.27390 0.27913 Beta virt. eigenvalues -- 0.28379 0.28747 0.29249 0.29546 0.29874 Beta virt. eigenvalues -- 0.30056 0.30784 0.31734 0.32104 0.33004 Beta virt. eigenvalues -- 0.33367 0.33911 0.34334 0.34798 0.35152 Beta virt. eigenvalues -- 0.35600 0.36413 0.36881 0.37811 0.37940 Beta virt. eigenvalues -- 0.38332 0.38619 0.39200 0.39597 0.40212 Beta virt. eigenvalues -- 0.40444 0.41079 0.41352 0.41596 0.42032 Beta virt. eigenvalues -- 0.42312 0.43006 0.43389 0.44321 0.44936 Beta virt. eigenvalues -- 0.45644 0.45951 0.46264 0.46752 0.47531 Beta virt. eigenvalues -- 0.47814 0.47933 0.49251 0.49850 0.50264 Beta virt. eigenvalues -- 0.51048 0.51251 0.51483 0.52481 0.52697 Beta virt. eigenvalues -- 0.53364 0.54160 0.54760 0.54889 0.55393 Beta virt. eigenvalues -- 0.55635 0.56447 0.57504 0.57931 0.58550 Beta virt. eigenvalues -- 0.58940 0.59306 0.60297 0.60758 0.61393 Beta virt. eigenvalues -- 0.62583 0.63355 0.63391 0.64327 0.64977 Beta virt. eigenvalues -- 0.65696 0.65931 0.66375 0.67914 0.68513 Beta virt. eigenvalues -- 0.69178 0.70213 0.70613 0.72039 0.72802 Beta virt. eigenvalues -- 0.73671 0.74017 0.74784 0.75202 0.76274 Beta virt. eigenvalues -- 0.76821 0.77068 0.77688 0.78605 0.79471 Beta virt. eigenvalues -- 0.80443 0.80949 0.81816 0.82037 0.83112 Beta virt. eigenvalues -- 0.83466 0.84405 0.85553 0.86265 0.86617 Beta virt. eigenvalues -- 0.86676 0.87439 0.87639 0.87864 0.88869 Beta virt. eigenvalues -- 0.89525 0.90374 0.90732 0.92183 0.92560 Beta virt. eigenvalues -- 0.93084 0.93392 0.93632 0.95400 0.95543 Beta virt. eigenvalues -- 0.96415 0.97193 0.97687 0.98722 0.98890 Beta virt. eigenvalues -- 0.99736 1.00092 1.00288 1.01360 1.02235 Beta virt. eigenvalues -- 1.02844 1.03068 1.03497 1.04187 1.04812 Beta virt. eigenvalues -- 1.05402 1.06225 1.07088 1.08151 1.08761 Beta virt. eigenvalues -- 1.09014 1.10034 1.10175 1.10900 1.12343 Beta virt. eigenvalues -- 1.12924 1.13227 1.14246 1.14955 1.15604 Beta virt. eigenvalues -- 1.16258 1.17321 1.17705 1.18576 1.19142 Beta virt. eigenvalues -- 1.19828 1.20138 1.21349 1.22103 1.22926 Beta virt. eigenvalues -- 1.22974 1.23572 1.24118 1.24852 1.25273 Beta virt. eigenvalues -- 1.26329 1.27052 1.27944 1.28796 1.30180 Beta virt. eigenvalues -- 1.30769 1.32871 1.33725 1.34223 1.34852 Beta virt. eigenvalues -- 1.35730 1.36214 1.36546 1.37823 1.39221 Beta virt. eigenvalues -- 1.39910 1.40513 1.41438 1.42869 1.43337 Beta virt. eigenvalues -- 1.43547 1.44196 1.45394 1.46592 1.46899 Beta virt. eigenvalues -- 1.47721 1.48228 1.48628 1.49664 1.50757 Beta virt. eigenvalues -- 1.50792 1.52379 1.52690 1.53726 1.54618 Beta virt. eigenvalues -- 1.55299 1.55862 1.56527 1.57621 1.58106 Beta virt. eigenvalues -- 1.58536 1.59992 1.60354 1.60945 1.61359 Beta virt. eigenvalues -- 1.61602 1.62451 1.62874 1.63531 1.64237 Beta virt. eigenvalues -- 1.65589 1.65672 1.66962 1.68185 1.69329 Beta virt. eigenvalues -- 1.69836 1.70309 1.70731 1.71507 1.72927 Beta virt. eigenvalues -- 1.74017 1.75731 1.76511 1.76975 1.77721 Beta virt. eigenvalues -- 1.78164 1.78930 1.79606 1.81344 1.81655 Beta virt. eigenvalues -- 1.82187 1.83265 1.84191 1.85714 1.86531 Beta virt. eigenvalues -- 1.87457 1.88470 1.89184 1.89951 1.90471 Beta virt. eigenvalues -- 1.91570 1.92179 1.92878 1.93492 1.95515 Beta virt. eigenvalues -- 1.96594 1.97059 1.98732 1.99737 1.99934 Beta virt. eigenvalues -- 2.01477 2.02116 2.04397 2.05073 2.05692 Beta virt. eigenvalues -- 2.06327 2.08174 2.09121 2.10879 2.11972 Beta virt. eigenvalues -- 2.13168 2.13560 2.14318 2.15415 2.16619 Beta virt. eigenvalues -- 2.17261 2.18675 2.19697 2.21116 2.22162 Beta virt. eigenvalues -- 2.23099 2.24299 2.24427 2.25948 2.27648 Beta virt. eigenvalues -- 2.28249 2.29409 2.30078 2.31132 2.31383 Beta virt. eigenvalues -- 2.32709 2.33275 2.33908 2.37431 2.38733 Beta virt. eigenvalues -- 2.38860 2.39388 2.40803 2.42483 2.45478 Beta virt. eigenvalues -- 2.45763 2.46478 2.47039 2.50015 2.50788 Beta virt. eigenvalues -- 2.52831 2.53901 2.55263 2.58025 2.58251 Beta virt. eigenvalues -- 2.59605 2.62214 2.64533 2.66007 2.66587 Beta virt. eigenvalues -- 2.68251 2.71422 2.72509 2.73126 2.74825 Beta virt. eigenvalues -- 2.75421 2.76715 2.79808 2.81216 2.82449 Beta virt. eigenvalues -- 2.85182 2.86744 2.88851 2.89857 2.91840 Beta virt. eigenvalues -- 2.93737 2.96576 2.98022 3.00964 3.01974 Beta virt. eigenvalues -- 3.04700 3.05889 3.09304 3.10648 3.12503 Beta virt. eigenvalues -- 3.13444 3.15444 3.17522 3.20571 3.21452 Beta virt. eigenvalues -- 3.23131 3.24178 3.26466 3.26901 3.28348 Beta virt. eigenvalues -- 3.29455 3.31109 3.32467 3.34129 3.35148 Beta virt. eigenvalues -- 3.36908 3.38241 3.40100 3.40940 3.43318 Beta virt. eigenvalues -- 3.44285 3.44986 3.45430 3.47950 3.49225 Beta virt. eigenvalues -- 3.49463 3.50465 3.52284 3.53101 3.54813 Beta virt. eigenvalues -- 3.56153 3.57849 3.59329 3.60765 3.61993 Beta virt. eigenvalues -- 3.62820 3.63429 3.64667 3.66738 3.68281 Beta virt. eigenvalues -- 3.69804 3.70476 3.71279 3.71862 3.72806 Beta virt. eigenvalues -- 3.75295 3.75752 3.77292 3.78098 3.79841 Beta virt. eigenvalues -- 3.81208 3.82275 3.83157 3.84842 3.85459 Beta virt. eigenvalues -- 3.86946 3.88037 3.90593 3.91662 3.92776 Beta virt. eigenvalues -- 3.95304 3.96564 3.97797 3.99072 3.99856 Beta virt. eigenvalues -- 4.02260 4.02759 4.03782 4.04936 4.05497 Beta virt. eigenvalues -- 4.06813 4.07300 4.09406 4.10721 4.12063 Beta virt. eigenvalues -- 4.13170 4.14724 4.15193 4.17512 4.20084 Beta virt. eigenvalues -- 4.20909 4.21608 4.23591 4.24905 4.27036 Beta virt. eigenvalues -- 4.27890 4.28704 4.29738 4.31823 4.34133 Beta virt. eigenvalues -- 4.35343 4.37189 4.38172 4.39477 4.41710 Beta virt. eigenvalues -- 4.42608 4.44116 4.45581 4.47893 4.49121 Beta virt. eigenvalues -- 4.49995 4.51279 4.53723 4.53968 4.56630 Beta virt. eigenvalues -- 4.58625 4.60539 4.61746 4.62736 4.63837 Beta virt. eigenvalues -- 4.64685 4.66040 4.66426 4.66843 4.68696 Beta virt. eigenvalues -- 4.72125 4.72913 4.73766 4.75491 4.77744 Beta virt. eigenvalues -- 4.79619 4.81991 4.83985 4.84636 4.88026 Beta virt. eigenvalues -- 4.88760 4.90482 4.92871 4.94605 4.96077 Beta virt. eigenvalues -- 4.97375 4.98970 5.00811 5.01557 5.02365 Beta virt. eigenvalues -- 5.03696 5.05775 5.06335 5.07590 5.08415 Beta virt. eigenvalues -- 5.11545 5.12500 5.15325 5.15847 5.19158 Beta virt. eigenvalues -- 5.19626 5.21095 5.22669 5.23992 5.26246 Beta virt. eigenvalues -- 5.26904 5.29504 5.32433 5.33427 5.34614 Beta virt. eigenvalues -- 5.37559 5.40586 5.42430 5.44966 5.46152 Beta virt. eigenvalues -- 5.49236 5.49359 5.51590 5.53868 5.54713 Beta virt. eigenvalues -- 5.60390 5.65214 5.66686 5.67856 5.70493 Beta virt. eigenvalues -- 5.72944 5.78635 5.81515 5.83679 5.88462 Beta virt. eigenvalues -- 5.90271 5.92165 5.95116 5.95836 5.99838 Beta virt. eigenvalues -- 6.03231 6.04434 6.06196 6.09050 6.13401 Beta virt. eigenvalues -- 6.14553 6.22299 6.24337 6.28292 6.30384 Beta virt. eigenvalues -- 6.31189 6.37235 6.44886 6.47688 6.48051 Beta virt. eigenvalues -- 6.52402 6.53766 6.55019 6.58433 6.60010 Beta virt. eigenvalues -- 6.62758 6.64000 6.66878 6.69311 6.70847 Beta virt. eigenvalues -- 6.73022 6.74563 6.75342 6.77194 6.80339 Beta virt. eigenvalues -- 6.82972 6.90210 6.92539 6.93140 6.96513 Beta virt. eigenvalues -- 6.99725 7.00062 7.02576 7.04175 7.06017 Beta virt. eigenvalues -- 7.08898 7.09494 7.10319 7.14541 7.17464 Beta virt. eigenvalues -- 7.23771 7.26361 7.31419 7.34543 7.37265 Beta virt. eigenvalues -- 7.47073 7.49490 7.57858 7.66064 7.68625 Beta virt. eigenvalues -- 7.72708 7.78663 7.95350 8.03166 8.23531 Beta virt. eigenvalues -- 8.38185 8.42383 14.17897 14.98782 15.44705 Beta virt. eigenvalues -- 15.64812 17.23959 17.42049 18.17000 18.76706 Beta virt. eigenvalues -- 19.21993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.555063 0.473539 0.426055 0.320954 -0.503837 -0.189516 2 H 0.473539 0.553704 -0.037770 -0.023494 -0.087797 -0.025016 3 H 0.426055 -0.037770 0.427611 -0.013995 -0.031132 -0.041621 4 H 0.320954 -0.023494 -0.013995 0.422707 0.025441 -0.007310 5 C -0.503837 -0.087797 -0.031132 0.025441 6.598909 0.159945 6 H -0.189516 -0.025016 -0.041621 -0.007310 0.159945 0.553545 7 C -0.131962 -0.018084 -0.048853 -0.036663 -0.163080 -0.022132 8 H 0.032419 -0.004567 0.005066 0.004713 -0.046000 -0.024669 9 C -0.097493 0.011424 -0.012101 -0.019390 0.071787 0.033805 10 H -0.005184 0.000419 -0.003678 0.001521 -0.008674 0.005531 11 H -0.019105 0.003432 -0.006109 -0.012216 -0.049438 0.001724 12 C 0.032149 -0.000406 0.004580 0.011496 -0.028711 -0.003593 13 H 0.008102 -0.003004 0.002823 0.004667 -0.028214 0.002326 14 H -0.000866 -0.000264 0.000019 -0.000126 0.001940 0.000464 15 H 0.002525 0.000805 0.000429 -0.000891 0.005401 -0.001581 16 O 0.045389 0.015451 0.000664 0.014863 -0.326946 -0.047400 17 O 0.031217 -0.004305 0.006611 -0.003691 -0.145807 -0.000689 18 H -0.009380 0.000153 -0.000391 -0.000694 0.027583 0.003617 19 O 0.025166 0.014427 0.012460 -0.000146 0.118098 -0.029894 20 O -0.002465 0.000655 0.022732 -0.002101 -0.243083 0.077594 7 8 9 10 11 12 1 C -0.131962 0.032419 -0.097493 -0.005184 -0.019105 0.032149 2 H -0.018084 -0.004567 0.011424 0.000419 0.003432 -0.000406 3 H -0.048853 0.005066 -0.012101 -0.003678 -0.006109 0.004580 4 H -0.036663 0.004713 -0.019390 0.001521 -0.012216 0.011496 5 C -0.163080 -0.046000 0.071787 -0.008674 -0.049438 -0.028711 6 H -0.022132 -0.024669 0.033805 0.005531 0.001724 -0.003593 7 C 6.041846 0.315429 -0.209454 -0.130334 -0.024620 0.055060 8 H 0.315429 0.637449 -0.118882 -0.042851 0.005047 0.011590 9 C -0.209454 -0.118882 5.813907 0.480899 0.478988 -0.076651 10 H -0.130334 -0.042851 0.480899 0.618355 -0.043914 -0.115155 11 H -0.024620 0.005047 0.478988 -0.043914 0.573461 -0.019404 12 C 0.055060 0.011590 -0.076651 -0.115155 -0.019404 5.838815 13 H -0.030767 -0.000179 0.031608 0.013048 -0.001718 0.301167 14 H 0.005313 0.000543 -0.054262 -0.010908 -0.019863 0.475163 15 H -0.003175 0.001406 0.005912 -0.014858 0.003892 0.419457 16 O 0.054760 0.001989 0.001332 0.001907 0.006773 0.003002 17 O -0.018097 -0.044585 -0.009597 0.000869 -0.004396 0.015072 18 H 0.010654 0.000252 -0.001914 -0.000100 -0.000114 0.000895 19 O -0.321505 -0.097929 0.046020 0.012085 0.019243 0.016770 20 O 0.016311 0.020843 -0.003886 -0.001813 -0.001105 -0.009545 13 14 15 16 17 18 1 C 0.008102 -0.000866 0.002525 0.045389 0.031217 -0.009380 2 H -0.003004 -0.000264 0.000805 0.015451 -0.004305 0.000153 3 H 0.002823 0.000019 0.000429 0.000664 0.006611 -0.000391 4 H 0.004667 -0.000126 -0.000891 0.014863 -0.003691 -0.000694 5 C -0.028214 0.001940 0.005401 -0.326946 -0.145807 0.027583 6 H 0.002326 0.000464 -0.001581 -0.047400 -0.000689 0.003617 7 C -0.030767 0.005313 -0.003175 0.054760 -0.018097 0.010654 8 H -0.000179 0.000543 0.001406 0.001989 -0.044585 0.000252 9 C 0.031608 -0.054262 0.005912 0.001332 -0.009597 -0.001914 10 H 0.013048 -0.010908 -0.014858 0.001907 0.000869 -0.000100 11 H -0.001718 -0.019863 0.003892 0.006773 -0.004396 -0.000114 12 C 0.301167 0.475163 0.419457 0.003002 0.015072 0.000895 13 H 0.386997 -0.027061 0.007898 0.026628 -0.001647 -0.000027 14 H -0.027061 0.425153 -0.006124 -0.002180 0.002505 -0.000082 15 H 0.007898 -0.006124 0.371005 -0.001838 -0.001891 0.000459 16 O 0.026628 -0.002180 -0.001838 8.867770 -0.204751 0.027541 17 O -0.001647 0.002505 -0.001891 -0.204751 8.497963 0.169959 18 H -0.000027 -0.000082 0.000459 0.027541 0.169959 0.626813 19 O 0.000873 -0.000065 0.002581 -0.009593 0.019293 -0.000001 20 O -0.001659 0.000105 -0.000845 0.031292 -0.011547 -0.004115 19 20 1 C 0.025166 -0.002465 2 H 0.014427 0.000655 3 H 0.012460 0.022732 4 H -0.000146 -0.002101 5 C 0.118098 -0.243083 6 H -0.029894 0.077594 7 C -0.321505 0.016311 8 H -0.097929 0.020843 9 C 0.046020 -0.003886 10 H 0.012085 -0.001813 11 H 0.019243 -0.001105 12 C 0.016770 -0.009545 13 H 0.000873 -0.001659 14 H -0.000065 0.000105 15 H 0.002581 -0.000845 16 O -0.009593 0.031292 17 O 0.019293 -0.011547 18 H -0.000001 -0.004115 19 O 8.925330 -0.219724 20 O -0.219724 8.874902 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005231 0.011123 -0.003360 -0.000642 -0.092109 0.006184 2 H 0.011123 0.012933 0.004281 -0.006207 -0.027444 -0.000026 3 H -0.003360 0.004281 -0.000806 -0.001167 -0.006010 0.001030 4 H -0.000642 -0.006207 -0.001167 0.023020 0.007544 -0.000689 5 C -0.092109 -0.027444 -0.006010 0.007544 0.893060 0.064836 6 H 0.006184 -0.000026 0.001030 -0.000689 0.064836 -0.083278 7 C 0.024480 0.001931 0.002693 -0.001798 -0.044460 0.001500 8 H 0.000459 0.000633 0.000210 -0.000697 -0.032715 -0.006713 9 C 0.001564 0.001378 0.000204 -0.002461 -0.021292 -0.005316 10 H 0.000545 -0.000004 0.000177 0.000115 0.003468 -0.000674 11 H 0.000820 0.000977 0.001048 -0.002622 -0.008428 -0.001098 12 C -0.002136 -0.000419 -0.000698 0.000674 0.008414 0.000374 13 H 0.000648 -0.000596 -0.000033 0.002136 0.005879 -0.000163 14 H -0.000627 0.000020 -0.000161 -0.000316 -0.000012 0.000102 15 H 0.000112 -0.000009 -0.000005 0.000124 0.000112 0.000068 16 O 0.017587 0.005778 0.001202 -0.001125 -0.116019 -0.010799 17 O 0.001540 0.000481 -0.000328 -0.000121 -0.019535 0.000681 18 H -0.000768 -0.000056 0.000042 -0.000045 0.008392 0.000110 19 O -0.007504 -0.001681 -0.002307 0.001700 0.013364 0.007203 20 O 0.016477 0.004060 0.003926 -0.001779 -0.133918 -0.065619 7 8 9 10 11 12 1 C 0.024480 0.000459 0.001564 0.000545 0.000820 -0.002136 2 H 0.001931 0.000633 0.001378 -0.000004 0.000977 -0.000419 3 H 0.002693 0.000210 0.000204 0.000177 0.001048 -0.000698 4 H -0.001798 -0.000697 -0.002461 0.000115 -0.002622 0.000674 5 C -0.044460 -0.032715 -0.021292 0.003468 -0.008428 0.008414 6 H 0.001500 -0.006713 -0.005316 -0.000674 -0.001098 0.000374 7 C 0.021705 -0.005424 -0.011016 0.008531 0.004783 0.005409 8 H -0.005424 0.018243 0.008864 -0.002324 0.002837 -0.003180 9 C -0.011016 0.008864 0.032333 -0.006591 0.000621 -0.002652 10 H 0.008531 -0.002324 -0.006591 -0.001169 -0.001746 0.001549 11 H 0.004783 0.002837 0.000621 -0.001746 -0.001422 -0.000342 12 C 0.005409 -0.003180 -0.002652 0.001549 -0.000342 0.003181 13 H 0.002371 -0.002330 -0.006742 0.001205 -0.002406 -0.000811 14 H -0.002960 0.000418 0.005476 -0.000295 0.000790 -0.001851 15 H 0.000206 -0.000127 -0.001094 0.000429 -0.000204 0.000412 16 O 0.010519 0.003771 0.000028 -0.000229 0.001091 -0.001956 17 O 0.002455 0.002798 0.003527 -0.000142 0.000425 -0.001073 18 H -0.000554 -0.000769 -0.000544 0.000002 -0.000104 0.000154 19 O -0.005489 -0.002242 0.007875 -0.001271 -0.001396 -0.001116 20 O 0.017180 0.014524 0.005432 -0.000388 0.003215 -0.001139 13 14 15 16 17 18 1 C 0.000648 -0.000627 0.000112 0.017587 0.001540 -0.000768 2 H -0.000596 0.000020 -0.000009 0.005778 0.000481 -0.000056 3 H -0.000033 -0.000161 -0.000005 0.001202 -0.000328 0.000042 4 H 0.002136 -0.000316 0.000124 -0.001125 -0.000121 -0.000045 5 C 0.005879 -0.000012 0.000112 -0.116019 -0.019535 0.008392 6 H -0.000163 0.000102 0.000068 -0.010799 0.000681 0.000110 7 C 0.002371 -0.002960 0.000206 0.010519 0.002455 -0.000554 8 H -0.002330 0.000418 -0.000127 0.003771 0.002798 -0.000769 9 C -0.006742 0.005476 -0.001094 0.000028 0.003527 -0.000544 10 H 0.001205 -0.000295 0.000429 -0.000229 -0.000142 0.000002 11 H -0.002406 0.000790 -0.000204 0.001091 0.000425 -0.000104 12 C -0.000811 -0.001851 0.000412 -0.001956 -0.001073 0.000154 13 H 0.005211 -0.003612 0.000808 0.000330 -0.001491 0.000169 14 H -0.003612 0.003906 -0.000689 -0.000461 0.000221 -0.000003 15 H 0.000808 -0.000689 -0.001088 0.000024 0.000071 -0.000014 16 O 0.000330 -0.000461 0.000024 0.177091 -0.003485 -0.002471 17 O -0.001491 0.000221 0.000071 -0.003485 0.005212 -0.000469 18 H 0.000169 -0.000003 -0.000014 -0.002471 -0.000469 0.002332 19 O -0.000039 0.000028 0.000008 -0.002562 0.000116 0.000009 20 O -0.001017 0.000054 -0.000008 0.017276 0.001820 -0.001117 19 20 1 C -0.007504 0.016477 2 H -0.001681 0.004060 3 H -0.002307 0.003926 4 H 0.001700 -0.001779 5 C 0.013364 -0.133918 6 H 0.007203 -0.065619 7 C -0.005489 0.017180 8 H -0.002242 0.014524 9 C 0.007875 0.005432 10 H -0.001271 -0.000388 11 H -0.001396 0.003215 12 C -0.001116 -0.001139 13 H -0.000039 -0.001017 14 H 0.000028 0.000054 15 H 0.000008 -0.000008 16 O -0.002562 0.017276 17 O 0.000116 0.001820 18 H 0.000009 -0.001117 19 O 0.077506 -0.041914 20 O -0.041914 0.589934 Mulliken charges and spin densities: 1 2 1 C -0.992772 -0.030840 2 H 0.130698 0.007154 3 H 0.286602 -0.000061 4 H 0.314355 0.015643 5 C 0.653614 0.503126 6 H 0.554870 -0.092287 7 C 0.659353 0.032061 8 H 0.342916 -0.003766 9 C -0.372051 0.009595 10 H 0.242835 0.001188 11 H 0.109442 -0.003163 12 C -0.931749 0.002792 13 H 0.308139 -0.000482 14 H 0.210597 0.000029 15 H 0.209433 -0.000864 16 O -0.506653 0.095589 17 O -0.292485 -0.007299 18 H 0.148891 0.004296 19 O -0.533490 0.040289 20 O -0.542546 0.426997 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.261117 -0.008104 5 C 0.653614 0.503126 7 C 1.002269 0.028296 9 C -0.019773 0.007620 12 C -0.203580 0.001476 16 O -0.506653 0.095589 17 O -0.143594 -0.003003 19 O -0.533490 0.040289 20 O 0.012324 0.334710 APT charges: 1 1 C -0.040476 2 H 0.021407 3 H 0.035745 4 H 0.000965 5 C 0.632269 6 H -0.195848 7 C 0.237835 8 H -0.021638 9 C 0.102693 10 H -0.022582 11 H -0.019564 12 C 0.053653 13 H -0.001707 14 H -0.011995 15 H -0.006151 16 O -0.400336 17 O -0.266302 18 H 0.255852 19 O -0.305461 20 O -0.048359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017641 5 C 0.632269 7 C 0.216197 9 C 0.060548 12 C 0.033799 16 O -0.400336 17 O -0.010450 19 O -0.305461 20 O -0.244207 Electronic spatial extent (au): = 1241.5036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8702 Y= 2.0444 Z= 1.0792 Tot= 2.4701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7487 YY= -62.4091 ZZ= -52.3875 XY= -7.4661 XZ= -0.1647 YZ= -1.9079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4331 YY= -7.2273 ZZ= 2.7943 XY= -7.4661 XZ= -0.1647 YZ= -1.9079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0443 YYY= 9.9052 ZZZ= -2.6082 XYY= -3.5989 XXY= 16.4694 XXZ= -5.2184 XZZ= -5.8563 YZZ= 1.6339 YYZ= -1.4269 XYZ= 6.6404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.8278 YYYY= -562.8032 ZZZZ= -335.1573 XXXY= -45.4200 XXXZ= 16.0529 YYYX= -28.3830 YYYZ= -9.0334 ZZZX= 4.1540 ZZZY= -3.0559 XXYY= -191.3143 XXZZ= -163.1567 YYZZ= -144.0929 XXYZ= -13.8359 YYXZ= 8.9979 ZZXY= -8.5188 N-N= 5.164302412460D+02 E-N=-2.199641766518D+03 KE= 4.949798945673D+02 Exact polarizability: 88.821 3.571 93.103 2.937 3.086 82.393 Approx polarizability: 93.574 3.213 99.947 4.657 3.362 90.343 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00591 -6.64458 -2.37095 -2.21639 2 H(1) 0.00353 15.76411 5.62503 5.25834 3 H(1) 0.00131 5.87416 2.09605 1.95941 4 H(1) 0.01242 55.50905 19.80701 18.51582 5 C(13) 0.04569 51.36280 18.32753 17.13279 6 H(1) -0.01627 -72.74593 -25.95756 -24.26543 7 C(13) -0.01575 -17.70441 -6.31737 -5.90555 8 H(1) -0.00011 -0.51323 -0.18313 -0.17120 9 C(13) 0.00504 5.67050 2.02337 1.89147 10 H(1) 0.00235 10.49746 3.74575 3.50158 11 H(1) -0.00024 -1.06518 -0.38008 -0.35530 12 C(13) -0.00022 -0.24301 -0.08671 -0.08106 13 H(1) -0.00003 -0.13141 -0.04689 -0.04383 14 H(1) -0.00008 -0.36083 -0.12875 -0.12036 15 H(1) 0.00001 0.05304 0.01893 0.01769 16 O(17) 0.01941 -11.76621 -4.19848 -3.92479 17 O(17) 0.02360 -14.30759 -5.10531 -4.77250 18 H(1) 0.00164 7.33325 2.61669 2.44611 19 O(17) 0.04302 -26.07871 -9.30553 -8.69892 20 O(17) 0.03763 -22.81115 -8.13959 -7.60898 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001902 -0.009400 0.011302 2 Atom -0.006456 -0.004520 0.010975 3 Atom -0.005488 -0.001852 0.007340 4 Atom -0.000153 -0.004434 0.004587 5 Atom 0.543009 -0.247757 -0.295253 6 Atom -0.024031 0.072648 -0.048617 7 Atom -0.021623 0.041235 -0.019613 8 Atom -0.002981 -0.004073 0.007054 9 Atom 0.018843 -0.007053 -0.011790 10 Atom 0.003618 -0.001829 -0.001788 11 Atom 0.004573 -0.002230 -0.002343 12 Atom 0.004549 -0.001504 -0.003045 13 Atom 0.005378 -0.001845 -0.003533 14 Atom 0.002743 -0.001262 -0.001480 15 Atom 0.002426 -0.001339 -0.001087 16 Atom 0.489760 -0.255739 -0.234021 17 Atom 0.015693 0.003097 -0.018790 18 Atom -0.003281 0.002373 0.000908 19 Atom -0.190022 -0.120130 0.310152 20 Atom -0.957891 0.562789 0.395101 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003392 0.011284 0.003608 2 Atom 0.000040 -0.002579 0.003605 3 Atom -0.001297 0.004079 -0.006669 4 Atom 0.001719 0.006112 0.001036 5 Atom 0.224687 0.081338 0.021215 6 Atom 0.087143 0.048918 0.091240 7 Atom -0.021747 -0.012377 0.044874 8 Atom 0.002075 -0.006744 -0.000471 9 Atom -0.009611 0.001731 -0.000730 10 Atom -0.001734 -0.001462 0.001867 11 Atom -0.003698 0.002806 -0.000569 12 Atom 0.001378 -0.001411 -0.000209 13 Atom 0.003293 0.000245 0.000205 14 Atom 0.000580 -0.000291 0.000119 15 Atom 0.001521 -0.002482 -0.000617 16 Atom 0.216076 -0.195176 -0.057748 17 Atom -0.008328 0.020373 0.003225 18 Atom -0.003159 0.004906 -0.005137 19 Atom -0.008515 -0.100620 0.131516 20 Atom 0.030761 0.023213 1.443389 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -1.444 -0.515 -0.482 -0.4460 0.8912 0.0823 1 C(13) Bbb -0.0078 -1.052 -0.375 -0.351 0.7447 0.4205 -0.5183 Bcc 0.0186 2.496 0.891 0.833 0.4965 0.1698 0.8513 Baa -0.0070 -3.736 -1.333 -1.246 0.9354 -0.2960 0.1935 2 H(1) Bbb -0.0051 -2.727 -0.973 -0.910 0.3272 0.9319 -0.1564 Bcc 0.0121 6.462 2.306 2.156 -0.1341 0.2096 0.9686 Baa -0.0069 -3.662 -1.307 -1.221 0.8759 -0.2884 -0.3869 3 H(1) Bbb -0.0050 -2.671 -0.953 -0.891 0.4207 0.8490 0.3197 Bcc 0.0119 6.333 2.260 2.112 0.2363 -0.4428 0.8649 Baa -0.0054 -2.856 -1.019 -0.953 -0.5770 0.7692 0.2746 4 H(1) Bbb -0.0037 -1.957 -0.698 -0.653 0.5881 0.6246 -0.5138 Bcc 0.0090 4.813 1.717 1.606 0.5668 0.1350 0.8127 Baa -0.3072 -41.218 -14.707 -13.749 -0.2608 0.9631 0.0657 5 C(13) Bbb -0.3030 -40.665 -14.510 -13.564 -0.0723 -0.0873 0.9936 Bcc 0.6102 81.882 29.218 27.313 0.9627 0.2544 0.0924 Baa -0.0977 -52.111 -18.594 -17.382 -0.0687 -0.4435 0.8936 6 H(1) Bbb -0.0747 -39.870 -14.227 -13.299 0.8886 -0.4343 -0.1472 Bcc 0.1724 91.980 32.821 30.681 0.4534 0.7840 0.4240 Baa -0.0434 -5.829 -2.080 -1.944 0.0466 -0.4584 0.8875 7 C(13) Bbb -0.0283 -3.796 -1.355 -1.266 0.9648 0.2509 0.0789 Bcc 0.0717 9.625 3.435 3.211 -0.2588 0.8526 0.4539 Baa -0.0072 -3.867 -1.380 -1.290 0.8036 -0.4713 0.3634 8 H(1) Bbb -0.0033 -1.772 -0.632 -0.591 0.3836 0.8771 0.2892 Bcc 0.0106 5.639 2.012 1.881 -0.4550 -0.0930 0.8856 Baa -0.0119 -1.598 -0.570 -0.533 -0.0243 0.1014 0.9945 9 C(13) Bbb -0.0102 -1.371 -0.489 -0.457 0.3175 0.9441 -0.0885 Bcc 0.0221 2.969 1.059 0.990 0.9479 -0.3136 0.0551 Baa -0.0037 -1.965 -0.701 -0.656 0.0344 0.7250 -0.6879 10 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 0.4353 0.6087 0.6633 Bcc 0.0047 2.517 0.898 0.840 0.8996 -0.3223 -0.2947 Baa -0.0042 -2.235 -0.798 -0.746 0.4671 0.7417 -0.4813 11 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 -0.0346 0.5592 0.8283 Bcc 0.0070 3.753 1.339 1.252 0.8835 -0.3703 0.2869 Baa -0.0033 -0.443 -0.158 -0.148 0.1810 -0.0242 0.9832 12 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 -0.1989 0.9781 0.0607 Bcc 0.0051 0.684 0.244 0.228 0.9632 0.2066 -0.1722 Baa -0.0036 -1.902 -0.679 -0.635 0.0541 -0.2195 0.9741 13 H(1) Bbb -0.0031 -1.652 -0.590 -0.551 -0.3585 0.9062 0.2242 Bcc 0.0067 3.555 1.268 1.186 0.9319 0.3614 0.0297 Baa -0.0016 -0.852 -0.304 -0.284 0.1261 -0.5188 0.8455 14 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 -0.0840 0.8437 0.5302 Bcc 0.0028 1.516 0.541 0.506 0.9885 0.1379 -0.0628 Baa -0.0024 -1.284 -0.458 -0.428 0.5011 -0.2318 0.8338 15 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 -0.1356 0.9305 0.3402 Bcc 0.0042 2.237 0.798 0.746 0.8547 0.2836 -0.4348 Baa -0.3146 22.767 8.124 7.594 -0.2213 0.9630 0.1541 16 O(17) Bbb -0.2830 20.479 7.307 6.831 0.2679 -0.0919 0.9591 Bcc 0.5976 -43.245 -15.431 -14.425 0.9377 0.2535 -0.2377 Baa -0.0295 2.137 0.763 0.713 -0.4326 -0.1974 0.8797 17 O(17) Bbb 0.0027 -0.197 -0.070 -0.066 0.1544 0.9451 0.2880 Bcc 0.0268 -1.940 -0.692 -0.647 0.8882 -0.2604 0.3784 Baa -0.0065 -3.483 -1.243 -1.162 0.8228 -0.0354 -0.5673 18 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 0.3933 0.7560 0.5233 Bcc 0.0094 4.991 1.781 1.665 -0.4104 0.6536 -0.6359 Baa -0.2139 15.481 5.524 5.164 0.9350 -0.2573 0.2441 19 O(17) Bbb -0.1510 10.924 3.898 3.644 0.3078 0.9306 -0.1982 Bcc 0.3649 -26.404 -9.422 -8.808 -0.1761 0.2605 0.9493 Baa -0.9686 70.089 25.009 23.379 0.3821 -0.6379 0.6687 20 O(17) Bbb -0.9567 69.223 24.700 23.090 0.9240 0.2533 -0.2863 Bcc 1.9253 -139.312 -49.710 -46.469 0.0133 0.7273 0.6862 --------------------------------------------------------------------------------- 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 ----2027.1693 -4.7508 0.0009 0.0010 0.0012 3.8055 Low frequencies --- 7.1627 71.1785 107.7643 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.8448412 131.0036367 23.2493077 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 -- -2027.1693 71.1672 107.7083 Red. masses -- 1.1121 4.2355 2.3165 Frc consts -- 2.6927 0.0126 0.0158 IR Inten -- 797.5720 6.7698 1.2038 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.15 0.10 0.01 -0.10 0.00 0.04 2 1 0.00 0.00 -0.01 0.16 0.10 0.04 -0.16 -0.05 0.00 3 1 0.00 0.00 0.01 0.19 0.11 0.06 -0.06 -0.01 0.03 4 1 0.00 0.00 0.00 0.15 0.14 -0.06 -0.14 0.05 0.10 5 6 -0.05 -0.03 -0.01 0.06 0.03 0.02 -0.03 0.00 0.03 6 1 0.35 0.81 0.46 0.05 0.03 0.05 0.00 0.00 -0.04 7 6 0.01 0.01 0.00 0.04 0.04 -0.01 0.03 0.02 0.06 8 1 -0.01 0.00 0.00 0.10 0.11 0.02 0.08 0.04 0.06 9 6 0.00 0.00 0.00 0.02 -0.08 0.04 0.02 0.00 0.11 10 1 0.02 0.00 0.00 -0.01 -0.07 0.01 -0.04 -0.19 0.28 11 1 0.00 0.00 0.00 -0.05 -0.16 0.01 0.00 0.23 0.21 12 6 0.00 0.00 0.00 0.13 -0.14 0.16 0.11 -0.08 -0.22 13 1 0.00 0.00 0.00 0.15 -0.14 0.17 0.08 0.15 -0.47 14 1 0.00 0.00 0.00 0.10 -0.24 0.22 0.08 -0.08 -0.07 15 1 0.00 0.00 0.00 0.24 -0.08 0.17 0.22 -0.38 -0.35 16 8 0.01 0.01 0.00 -0.03 0.01 -0.04 -0.05 0.00 0.04 17 8 0.00 0.00 0.00 -0.31 -0.09 -0.01 -0.04 0.01 0.04 18 1 0.00 0.00 0.00 -0.34 -0.39 0.11 -0.05 -0.07 0.02 19 8 -0.03 0.01 0.00 -0.01 0.05 -0.11 0.03 0.02 -0.01 20 8 0.02 -0.04 -0.02 0.00 0.10 -0.06 0.04 0.02 -0.08 4 5 6 A A A Frequencies -- 155.1393 179.9301 188.1359 Red. masses -- 1.7054 4.8722 1.5557 Frc consts -- 0.0242 0.0929 0.0324 IR Inten -- 41.4702 6.6376 50.2118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.05 0.02 -0.02 0.06 0.12 0.05 0.01 2 1 -0.10 -0.05 -0.08 0.04 0.05 0.03 0.14 0.01 0.07 3 1 -0.09 -0.04 -0.10 -0.06 -0.01 0.08 0.22 0.05 0.06 4 1 -0.09 -0.05 0.02 0.04 -0.09 0.09 0.12 0.13 -0.10 5 6 0.00 0.02 -0.06 0.08 -0.03 0.05 -0.02 -0.03 0.02 6 1 0.00 0.03 -0.09 0.02 0.08 -0.06 -0.01 -0.05 0.06 7 6 0.01 -0.01 -0.02 0.03 -0.08 0.07 -0.02 0.01 -0.01 8 1 0.00 -0.06 -0.05 0.06 -0.06 0.08 0.00 0.05 0.01 9 6 0.01 -0.01 -0.01 0.02 0.02 0.10 -0.03 0.01 0.04 10 1 0.01 -0.01 0.00 0.12 0.01 0.17 0.00 -0.02 0.09 11 1 -0.02 -0.02 -0.01 0.08 0.14 0.15 -0.07 0.05 0.06 12 6 0.05 -0.03 0.02 -0.20 0.15 -0.05 -0.02 0.00 0.02 13 1 0.06 -0.03 0.03 -0.33 0.16 -0.13 -0.23 0.13 -0.22 14 1 0.04 -0.07 0.03 -0.17 0.38 -0.08 -0.07 0.06 0.33 15 1 0.07 -0.01 0.03 -0.33 0.02 -0.10 0.24 -0.18 -0.08 16 8 0.09 0.03 -0.03 0.26 -0.03 -0.04 -0.08 -0.03 0.01 17 8 -0.12 0.04 0.01 -0.08 -0.19 0.00 0.06 -0.05 -0.02 18 1 -0.03 0.87 0.34 -0.03 0.17 0.30 0.14 0.68 0.04 19 8 0.03 -0.01 0.05 -0.08 -0.02 0.01 -0.01 0.00 -0.08 20 8 0.02 -0.05 0.04 -0.03 0.17 -0.18 -0.02 -0.01 0.00 7 8 9 A A A Frequencies -- 201.2309 234.4992 247.5380 Red. masses -- 1.4655 1.0339 3.8045 Frc consts -- 0.0350 0.0335 0.1374 IR Inten -- 22.6447 0.2063 1.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.06 0.00 0.00 0.00 0.15 0.13 -0.06 2 1 0.02 -0.07 -0.05 -0.31 -0.49 -0.02 0.21 0.17 -0.01 3 1 0.02 -0.06 -0.10 0.56 -0.03 -0.10 0.25 0.16 0.08 4 1 0.02 -0.06 -0.04 -0.25 0.50 0.10 0.17 0.23 -0.26 5 6 0.02 0.01 -0.05 0.01 0.00 0.00 -0.02 -0.02 -0.06 6 1 0.01 0.02 -0.02 0.01 0.01 0.01 -0.03 -0.10 -0.11 7 6 0.00 -0.02 -0.05 0.00 0.00 -0.01 0.01 -0.11 0.02 8 1 0.01 -0.05 -0.06 0.01 0.00 0.00 0.06 -0.19 -0.02 9 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.01 -0.07 0.11 10 1 0.05 -0.02 0.09 0.00 -0.01 0.02 0.04 -0.12 0.19 11 1 -0.07 0.05 0.05 -0.01 0.01 0.02 -0.03 0.03 0.16 12 6 -0.04 0.02 0.03 -0.01 0.00 0.00 -0.11 -0.03 -0.01 13 1 -0.37 0.17 -0.30 0.03 -0.02 0.05 0.05 -0.10 0.14 14 1 -0.11 0.13 0.51 0.00 -0.01 -0.06 -0.04 0.02 -0.32 15 1 0.35 -0.23 -0.11 -0.06 0.03 0.02 -0.42 0.03 0.05 16 8 0.07 0.02 -0.01 0.03 0.00 -0.01 -0.04 0.00 0.02 17 8 -0.03 0.09 0.02 0.01 0.00 0.00 -0.04 0.24 0.07 18 1 -0.09 -0.41 -0.01 0.00 -0.04 0.00 -0.06 0.03 0.04 19 8 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.10 0.08 20 8 -0.01 -0.02 0.05 -0.01 0.01 0.02 0.04 -0.07 -0.17 10 11 12 A A A Frequencies -- 280.8530 285.4184 353.6766 Red. masses -- 4.0212 2.3768 3.6263 Frc consts -- 0.1869 0.1141 0.2673 IR Inten -- 2.9927 0.0833 0.5139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.24 0.12 0.06 -0.10 -0.06 0.07 0.01 0.00 2 1 -0.20 0.42 -0.12 0.15 -0.04 0.02 0.17 -0.01 0.14 3 1 -0.19 0.30 0.41 -0.06 -0.11 -0.14 0.17 0.01 0.02 4 1 -0.17 0.31 0.13 0.12 -0.23 -0.09 0.12 0.06 -0.20 5 6 0.00 -0.05 0.05 0.00 0.00 -0.04 -0.14 -0.01 0.03 6 1 0.02 -0.13 0.07 0.00 0.01 0.05 -0.19 -0.14 -0.10 7 6 -0.02 0.00 -0.02 0.00 0.04 -0.02 -0.16 0.07 0.01 8 1 -0.01 0.18 0.05 0.13 0.09 -0.02 -0.27 0.02 0.00 9 6 -0.02 -0.02 -0.03 -0.04 0.05 0.20 -0.14 0.19 -0.01 10 1 -0.02 0.00 -0.05 0.02 -0.11 0.41 -0.19 0.13 0.02 11 1 -0.04 -0.04 -0.04 -0.16 0.26 0.30 -0.17 0.17 -0.01 12 6 -0.04 -0.01 -0.01 0.00 0.01 -0.01 0.15 0.03 0.02 13 1 -0.07 -0.02 -0.01 0.28 0.01 0.14 0.36 0.12 0.03 14 1 -0.04 0.01 0.01 0.06 -0.05 -0.39 0.09 -0.31 0.05 15 1 -0.04 0.00 -0.01 -0.33 0.05 0.04 0.32 0.07 0.03 16 8 0.16 -0.03 0.00 0.03 0.00 -0.03 0.17 0.00 -0.01 17 8 0.00 0.05 0.06 0.00 0.01 -0.03 0.02 -0.06 0.02 18 1 -0.02 -0.12 0.15 -0.01 -0.04 -0.01 0.00 -0.21 0.08 19 8 0.05 -0.05 -0.25 0.00 0.02 -0.14 -0.02 0.00 0.08 20 8 0.00 -0.15 0.07 -0.05 -0.03 0.13 -0.02 -0.14 -0.14 13 14 15 A A A Frequencies -- 412.2906 491.8251 566.0291 Red. masses -- 4.6448 4.0617 3.9589 Frc consts -- 0.4652 0.5789 0.7473 IR Inten -- 4.6785 5.5397 4.1259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.03 0.04 -0.11 0.17 -0.02 0.05 -0.15 2 1 -0.07 0.19 -0.20 0.12 -0.26 0.41 0.11 -0.02 0.08 3 1 -0.05 0.11 0.19 0.08 -0.17 -0.08 0.09 0.03 -0.23 4 1 -0.06 0.14 -0.06 0.09 -0.21 0.13 0.05 0.05 -0.35 5 6 0.03 -0.14 -0.07 -0.07 0.00 0.14 -0.14 0.13 -0.03 6 1 0.00 0.05 0.07 -0.04 -0.09 0.09 -0.13 0.00 -0.27 7 6 0.04 -0.14 -0.02 -0.01 -0.02 0.23 0.07 0.00 0.10 8 1 0.03 -0.20 -0.05 0.00 0.13 0.28 0.26 0.04 0.09 9 6 0.15 0.13 0.01 0.08 -0.01 0.00 0.19 -0.09 0.03 10 1 0.28 0.13 0.07 -0.06 0.13 -0.24 0.10 0.06 -0.18 11 1 0.20 0.20 0.03 0.35 -0.19 -0.10 0.41 -0.24 -0.05 12 6 0.23 0.16 0.01 0.04 0.03 -0.01 0.04 0.04 -0.01 13 1 0.33 0.17 0.04 -0.02 0.05 -0.06 -0.11 0.01 -0.06 14 1 0.21 0.02 0.01 0.04 0.08 0.04 0.08 0.28 -0.02 15 1 0.30 0.20 0.02 0.07 -0.02 -0.03 -0.07 -0.04 -0.03 16 8 -0.05 -0.15 0.00 0.03 0.03 -0.15 0.02 0.16 0.09 17 8 -0.01 0.06 0.04 -0.05 0.19 -0.17 0.02 -0.12 0.07 18 1 -0.01 0.06 0.03 -0.06 0.09 -0.10 0.03 -0.08 0.04 19 8 -0.17 -0.13 -0.01 -0.03 -0.06 -0.08 -0.07 0.02 -0.05 20 8 -0.17 0.10 0.04 -0.04 -0.04 -0.01 -0.13 -0.15 -0.02 16 17 18 A A A Frequencies -- 606.4469 682.2615 756.4857 Red. masses -- 4.1948 6.2631 2.2242 Frc consts -- 0.9090 1.7177 0.7499 IR Inten -- 4.2272 6.8561 7.2076 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.14 0.06 -0.03 0.14 0.03 0.02 -0.11 2 1 -0.10 -0.11 0.04 -0.12 0.04 -0.15 -0.15 0.02 -0.35 3 1 -0.13 -0.05 -0.09 -0.08 -0.01 0.23 -0.12 0.01 -0.16 4 1 -0.02 -0.16 0.52 -0.04 -0.02 0.43 -0.05 -0.04 0.20 5 6 0.19 0.17 0.06 0.21 -0.06 0.00 0.21 0.01 -0.03 6 1 0.15 0.02 0.01 -0.07 -0.11 -0.06 0.11 0.05 0.08 7 6 -0.02 -0.13 -0.14 0.06 0.17 -0.11 -0.02 0.04 0.16 8 1 -0.15 -0.22 -0.15 0.14 0.24 -0.10 0.05 0.07 0.16 9 6 -0.02 0.03 -0.02 0.11 -0.07 0.01 -0.09 0.06 0.06 10 1 0.19 -0.10 0.25 0.14 -0.18 0.16 -0.23 0.35 -0.33 11 1 -0.20 0.27 0.10 -0.09 0.08 0.09 0.14 -0.32 -0.13 12 6 0.03 0.03 0.01 0.01 0.00 0.00 -0.03 0.00 0.01 13 1 0.10 0.01 0.07 -0.15 -0.09 0.02 0.18 0.22 -0.12 14 1 0.01 -0.09 0.02 0.05 0.25 -0.03 -0.04 -0.20 -0.07 15 1 0.10 0.12 0.04 -0.13 0.02 0.02 0.00 -0.21 -0.08 16 8 -0.06 0.25 0.06 -0.01 -0.12 -0.05 -0.03 -0.02 0.00 17 8 0.00 -0.04 -0.03 -0.01 0.05 -0.04 0.01 -0.01 0.03 18 1 0.01 0.06 -0.08 -0.01 0.05 0.00 0.01 0.03 0.01 19 8 -0.05 -0.17 -0.04 -0.09 0.29 0.13 -0.01 -0.03 -0.02 20 8 -0.03 -0.10 -0.06 -0.21 -0.26 -0.11 -0.02 -0.05 -0.02 19 20 21 A A A Frequencies -- 838.2773 936.2350 950.5840 Red. masses -- 1.3907 1.9361 1.7340 Frc consts -- 0.5758 0.9999 0.9232 IR Inten -- 5.8746 9.2033 9.4809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.08 -0.01 -0.11 0.01 0.02 -0.05 -0.05 2 1 -0.03 -0.01 -0.09 0.05 0.24 -0.20 -0.06 0.12 -0.30 3 1 -0.04 0.00 -0.16 0.13 0.02 0.61 -0.01 0.01 0.24 4 1 0.00 -0.03 0.01 -0.06 0.25 -0.28 -0.06 0.12 -0.02 5 6 0.05 0.01 0.01 0.02 -0.09 -0.03 0.02 -0.05 0.02 6 1 0.02 0.00 0.05 0.01 0.07 -0.19 -0.02 -0.07 0.12 7 6 -0.02 0.03 0.13 0.08 0.01 0.04 -0.09 0.09 0.01 8 1 -0.07 0.09 0.16 0.21 0.01 0.02 -0.26 0.06 0.03 9 6 0.00 0.00 -0.07 -0.02 0.05 -0.01 0.00 -0.07 0.02 10 1 -0.14 -0.36 0.24 -0.05 0.06 -0.03 -0.20 -0.17 0.01 11 1 0.06 0.44 0.12 0.15 0.13 0.00 -0.23 -0.16 0.00 12 6 0.00 -0.01 -0.05 -0.07 -0.03 -0.02 0.12 0.04 0.02 13 1 -0.20 -0.34 0.21 0.05 -0.07 0.08 -0.20 -0.01 -0.09 14 1 -0.05 0.01 0.22 -0.13 -0.30 0.09 0.22 0.59 -0.09 15 1 0.17 0.41 0.12 0.14 0.10 0.02 -0.24 -0.06 0.01 16 8 -0.01 -0.02 -0.01 0.01 0.09 0.10 0.01 0.05 0.06 17 8 0.00 0.00 0.02 -0.02 0.01 -0.11 -0.01 0.01 -0.06 18 1 0.00 0.01 0.01 -0.02 0.00 -0.03 -0.01 0.00 -0.02 19 8 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.02 -0.06 0.00 20 8 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.04 0.02 0.00 22 23 24 A A A Frequencies -- 1008.2025 1024.1895 1048.1801 Red. masses -- 4.9249 3.9402 3.0613 Frc consts -- 2.9495 2.4352 1.9816 IR Inten -- 19.6997 7.5144 6.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.11 -0.04 0.11 -0.06 -0.07 0.01 0.03 2 1 -0.12 -0.05 -0.20 0.01 -0.14 0.20 0.13 -0.02 0.31 3 1 -0.14 0.02 -0.33 -0.04 0.01 -0.54 0.13 0.00 -0.06 4 1 -0.01 -0.06 0.14 0.07 -0.14 -0.07 0.05 -0.01 -0.28 5 6 -0.01 -0.01 0.09 0.01 0.00 0.07 0.08 0.02 -0.03 6 1 -0.09 -0.24 0.18 0.08 0.06 0.22 0.12 0.27 -0.15 7 6 -0.08 -0.19 0.01 0.03 0.07 -0.03 0.00 -0.12 0.02 8 1 -0.11 0.02 0.09 -0.26 0.12 0.04 0.16 -0.07 0.02 9 6 0.00 -0.10 0.01 0.08 0.11 -0.04 -0.17 -0.17 0.02 10 1 0.31 0.01 0.07 0.22 0.09 0.07 -0.36 -0.24 -0.03 11 1 0.15 0.00 0.04 -0.16 0.11 -0.02 -0.20 -0.25 -0.01 12 6 -0.02 0.09 -0.01 -0.04 -0.12 0.05 0.08 0.18 -0.04 13 1 0.27 0.20 0.02 -0.10 -0.04 -0.07 0.13 0.16 0.02 14 1 -0.07 -0.29 0.01 0.01 0.04 -0.09 0.06 0.11 0.04 15 1 0.23 0.10 -0.03 -0.23 -0.29 -0.01 0.19 0.30 0.00 16 8 0.04 -0.06 0.23 0.04 -0.09 0.19 0.00 -0.03 0.04 17 8 -0.03 0.04 -0.20 -0.03 0.03 -0.17 -0.01 0.01 -0.03 18 1 -0.04 -0.02 0.03 -0.03 -0.04 0.07 -0.01 -0.01 0.02 19 8 -0.15 0.19 -0.03 0.17 -0.09 0.03 0.16 0.05 0.00 20 8 0.19 -0.04 0.02 -0.19 0.03 -0.03 -0.12 0.01 -0.01 25 26 27 A A A Frequencies -- 1062.0218 1062.6720 1124.0091 Red. masses -- 2.9043 1.5721 2.3083 Frc consts -- 1.9300 1.0460 1.7182 IR Inten -- 11.9741 1.5100 1.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.06 0.09 0.04 0.04 0.05 0.01 -0.04 2 1 -0.19 0.10 -0.54 -0.15 -0.09 -0.18 -0.11 -0.03 -0.22 3 1 -0.18 0.00 0.21 -0.19 0.01 -0.09 -0.13 0.00 -0.06 4 1 -0.10 0.10 0.30 -0.01 -0.09 0.50 -0.02 -0.01 0.19 5 6 -0.08 -0.03 0.06 -0.11 0.01 -0.07 -0.09 -0.04 0.06 6 1 -0.07 -0.07 0.36 -0.09 -0.06 0.05 -0.05 -0.16 0.12 7 6 -0.14 -0.15 0.01 0.04 0.02 -0.04 0.13 0.14 0.00 8 1 -0.23 -0.11 0.03 0.38 -0.19 -0.17 0.11 0.26 0.06 9 6 0.07 -0.02 0.01 -0.04 0.02 0.06 -0.02 -0.15 -0.06 10 1 0.23 0.04 0.04 -0.39 0.02 -0.16 0.22 -0.19 0.12 11 1 0.20 0.04 0.03 0.21 -0.09 -0.02 -0.35 -0.04 0.02 12 6 -0.01 -0.01 0.00 0.02 0.00 -0.05 -0.06 0.12 0.01 13 1 0.05 0.01 0.01 -0.13 -0.19 0.07 0.34 0.33 -0.01 14 1 -0.02 -0.09 0.00 0.01 0.09 0.11 -0.11 -0.35 -0.08 15 1 0.04 -0.03 -0.01 0.05 0.21 0.04 0.22 0.00 -0.07 16 8 -0.01 0.07 -0.07 0.02 -0.03 0.06 0.01 0.03 -0.02 17 8 0.01 -0.01 0.05 0.00 0.00 -0.04 0.00 0.00 0.01 18 1 0.01 0.01 -0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 19 8 0.19 0.09 -0.01 0.01 -0.03 0.00 0.00 -0.09 0.03 20 8 -0.12 0.03 -0.02 -0.01 0.02 0.00 -0.03 0.02 -0.01 28 29 30 A A A Frequencies -- 1160.6343 1194.9688 1234.5449 Red. masses -- 1.3939 2.8741 1.7163 Frc consts -- 1.1063 2.4180 1.5412 IR Inten -- 8.3467 12.3537 8.7552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 -0.01 0.01 -0.07 -0.01 -0.04 0.04 2 1 0.07 0.03 0.13 -0.03 -0.02 -0.08 0.06 0.05 0.07 3 1 0.11 -0.01 -0.05 -0.03 0.00 -0.11 0.05 -0.01 0.17 4 1 0.01 0.00 -0.28 0.00 -0.02 -0.05 -0.02 0.04 -0.01 5 6 0.05 -0.02 0.05 -0.03 -0.09 0.14 0.00 0.11 -0.13 6 1 -0.04 -0.35 0.72 -0.03 -0.27 0.29 -0.09 -0.23 0.52 7 6 -0.01 0.05 -0.09 0.21 -0.16 0.02 -0.01 0.02 0.09 8 1 0.11 -0.01 -0.13 0.40 -0.01 0.06 0.19 -0.45 -0.13 9 6 0.01 -0.02 0.08 -0.12 0.12 -0.09 0.01 -0.01 -0.10 10 1 -0.09 0.08 -0.09 -0.21 -0.03 0.01 -0.07 -0.23 0.08 11 1 0.23 -0.11 0.02 -0.44 0.04 -0.10 -0.01 0.25 0.01 12 6 -0.01 0.01 -0.05 0.07 -0.04 0.04 -0.01 0.01 0.08 13 1 0.01 -0.10 0.08 -0.21 -0.04 -0.11 0.08 0.22 -0.10 14 1 -0.05 -0.07 0.11 0.12 0.26 -0.08 0.03 -0.02 -0.16 15 1 0.12 0.18 0.02 -0.26 -0.12 0.03 -0.07 -0.26 -0.03 16 8 0.01 0.03 -0.02 0.00 0.07 -0.03 0.01 -0.04 0.02 17 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 18 1 0.00 0.02 0.01 0.00 0.03 -0.06 0.00 -0.02 0.10 19 8 -0.01 -0.02 0.02 -0.03 0.07 0.01 0.00 0.01 -0.02 20 8 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1271.7359 1301.6512 1330.5275 Red. masses -- 3.1840 1.3570 1.2760 Frc consts -- 3.0340 1.3546 1.3309 IR Inten -- 89.3594 1.7844 9.6075 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.05 0.00 -0.01 -0.02 0.00 -0.01 0.01 2 1 0.05 0.31 -0.35 -0.03 0.07 -0.12 0.03 0.01 0.04 3 1 -0.05 -0.05 0.20 -0.02 -0.02 -0.09 0.01 0.00 0.08 4 1 -0.15 0.38 -0.18 -0.01 0.06 -0.09 -0.02 0.01 0.06 5 6 -0.04 0.31 0.19 0.01 0.01 0.12 0.00 0.04 -0.06 6 1 0.15 0.11 -0.05 0.07 0.13 -0.20 -0.01 -0.05 0.13 7 6 0.06 0.01 -0.02 -0.02 0.00 -0.08 -0.05 -0.03 -0.02 8 1 0.08 -0.17 -0.09 0.18 0.08 -0.09 0.40 0.66 0.20 9 6 -0.03 0.01 0.03 0.00 -0.01 -0.03 -0.09 -0.02 -0.03 10 1 0.22 0.19 -0.02 -0.45 -0.26 -0.03 0.38 0.17 0.04 11 1 -0.23 -0.19 -0.03 0.57 0.32 0.05 0.23 0.17 0.02 12 6 0.01 -0.02 -0.06 -0.01 0.01 0.08 0.04 -0.03 0.01 13 1 -0.05 -0.14 0.05 0.07 0.21 -0.09 -0.06 0.01 -0.07 14 1 -0.01 0.07 0.11 0.03 -0.01 -0.15 0.08 0.17 -0.04 15 1 0.03 0.16 0.02 -0.04 -0.21 -0.01 -0.06 0.03 0.04 16 8 0.00 -0.16 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 17 8 0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.18 0.00 0.01 -0.02 0.00 0.00 0.02 19 8 -0.01 -0.03 -0.01 0.00 -0.02 0.01 0.01 -0.03 0.03 20 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1362.3947 1410.3188 1418.3989 Red. masses -- 1.3793 1.3949 1.1369 Frc consts -- 1.5084 1.6346 1.3476 IR Inten -- 7.7260 13.3839 47.6652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.01 -0.01 0.10 -0.01 -0.01 -0.01 2 1 0.10 0.00 0.11 -0.19 0.11 -0.30 0.06 0.05 0.03 3 1 0.00 0.02 0.20 -0.07 -0.10 -0.38 0.05 0.00 0.03 4 1 -0.07 0.04 0.16 0.10 0.11 -0.36 -0.03 0.00 0.06 5 6 -0.02 0.07 -0.06 0.01 0.00 -0.02 0.00 0.03 0.00 6 1 0.02 -0.08 0.15 -0.03 0.05 0.00 0.00 -0.02 0.03 7 6 0.04 -0.08 -0.04 -0.10 -0.02 0.01 0.02 0.00 0.00 8 1 -0.29 0.54 0.26 0.48 0.16 0.01 -0.09 -0.02 0.01 9 6 0.09 0.05 0.02 0.09 0.05 -0.01 -0.01 -0.01 0.00 10 1 -0.50 -0.23 -0.04 -0.10 -0.14 0.07 0.01 0.02 -0.01 11 1 -0.15 -0.14 -0.03 -0.36 -0.19 -0.07 0.05 0.02 0.01 12 6 -0.03 0.03 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 13 1 0.03 -0.02 0.08 0.08 0.00 0.04 -0.02 -0.01 0.00 14 1 -0.06 -0.14 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.02 15 1 0.03 -0.11 -0.05 0.11 0.02 -0.01 -0.04 -0.01 0.00 16 8 0.00 -0.02 0.01 0.01 0.00 0.01 0.05 -0.03 0.03 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 0.04 18 1 0.00 -0.01 0.06 -0.01 0.04 -0.17 -0.05 0.21 -0.96 19 8 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1420.3732 1430.9547 1484.4107 Red. masses -- 1.4491 1.2293 1.0477 Frc consts -- 1.7224 1.4830 1.3601 IR Inten -- 7.2514 5.0359 9.4878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.12 0.00 0.00 -0.01 -0.05 0.00 0.02 2 1 0.18 -0.15 0.30 0.00 -0.05 0.04 0.04 0.44 -0.26 3 1 0.14 0.13 0.41 -0.05 0.01 0.05 0.69 -0.04 -0.15 4 1 -0.07 -0.20 0.35 -0.01 0.01 0.02 0.06 -0.37 0.23 5 6 0.02 -0.01 0.07 0.00 0.00 -0.01 -0.02 0.00 0.00 6 1 0.01 0.11 -0.10 0.00 -0.02 0.01 -0.02 0.00 -0.01 7 6 -0.11 0.01 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 8 1 0.55 -0.07 -0.11 -0.12 -0.01 0.02 -0.04 0.01 0.01 9 6 0.07 0.03 -0.02 0.01 0.01 0.00 -0.01 0.01 0.00 10 1 -0.01 -0.06 0.03 -0.06 0.00 -0.02 0.03 -0.06 0.09 11 1 -0.26 -0.10 -0.03 -0.02 0.01 0.00 0.05 -0.10 -0.05 12 6 -0.02 0.00 0.00 -0.08 -0.11 0.01 -0.01 0.00 0.00 13 1 0.03 -0.03 0.05 0.41 0.33 -0.19 -0.01 0.00 0.00 14 1 -0.01 0.00 -0.04 0.07 0.54 -0.12 0.01 0.04 -0.07 15 1 0.10 -0.02 -0.03 0.38 0.39 0.17 0.08 0.02 0.00 16 8 0.00 -0.01 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 0.01 -0.05 0.00 0.01 -0.03 0.00 -0.01 0.06 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.2185 1506.2770 1508.9465 Red. masses -- 1.0611 1.0413 1.0404 Frc consts -- 1.3921 1.3920 1.3957 IR Inten -- 1.2762 2.1358 8.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 2 1 0.38 0.37 0.18 0.17 0.11 0.12 0.11 0.11 0.05 3 1 -0.05 -0.10 -0.35 -0.09 -0.03 -0.12 0.02 -0.02 -0.08 4 1 -0.26 0.39 0.27 -0.13 0.20 0.12 -0.07 0.08 0.11 5 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 6 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 7 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 8 1 0.04 -0.02 -0.01 0.00 -0.01 -0.01 0.05 0.00 -0.01 9 6 0.01 -0.03 0.01 0.01 0.03 0.00 0.01 0.01 -0.02 10 1 -0.04 0.17 -0.22 0.04 -0.16 0.21 -0.01 -0.12 0.09 11 1 -0.15 0.22 0.12 0.08 -0.27 -0.12 0.05 -0.06 -0.06 12 6 -0.01 0.01 0.00 0.02 -0.02 0.02 0.01 -0.02 -0.04 13 1 0.03 -0.09 0.12 -0.35 0.21 -0.41 0.40 0.20 -0.04 14 1 0.02 0.09 -0.07 0.00 -0.33 -0.20 -0.11 0.05 0.63 15 1 0.14 -0.11 -0.06 -0.08 0.39 0.19 -0.53 0.06 0.05 16 8 0.00 0.01 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 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1518.8534 1789.1207 3048.4745 Red. masses -- 1.0932 1.0443 1.0403 Frc consts -- 1.4858 1.9695 5.6963 IR Inten -- 7.5940 9.9778 11.2958 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 -0.03 -0.01 -0.04 2 1 0.09 0.01 0.10 0.00 0.01 0.00 -0.32 0.19 0.22 3 1 -0.14 -0.01 -0.05 0.00 0.00 -0.02 -0.01 -0.41 0.08 4 1 -0.08 0.16 0.04 0.00 0.00 0.01 0.71 0.30 0.22 5 6 0.00 -0.01 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.92 -0.38 -0.09 0.00 0.00 0.00 7 6 0.01 0.01 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 8 1 -0.02 -0.04 -0.01 0.03 -0.03 -0.01 0.00 -0.01 0.02 9 6 -0.05 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 -0.27 0.43 0.00 0.00 0.00 -0.01 0.02 0.02 11 1 0.31 -0.41 -0.23 0.00 0.00 0.00 0.00 0.02 -0.05 12 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.19 0.28 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.22 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.21 -0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3055.7048 3065.2938 3083.0330 Red. masses -- 1.0361 1.0600 1.0857 Frc consts -- 5.7001 5.8683 6.0803 IR Inten -- 16.8489 15.1414 6.8303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.04 0.02 0.01 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 -0.07 8 1 0.00 0.00 -0.01 -0.01 0.03 -0.09 0.11 -0.35 0.86 9 6 0.00 0.00 0.00 -0.03 0.06 -0.01 -0.01 0.01 0.03 10 1 -0.01 0.03 0.03 0.27 -0.48 -0.47 0.11 -0.20 -0.18 11 1 0.00 0.02 -0.04 0.06 -0.24 0.62 -0.01 0.07 -0.17 12 6 0.02 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 13 1 0.20 -0.39 -0.39 0.00 0.00 0.00 -0.02 0.03 0.03 14 1 -0.49 0.09 -0.10 -0.10 0.02 -0.02 -0.02 0.00 -0.01 15 1 0.06 -0.23 0.57 0.00 -0.01 0.01 0.00 -0.02 0.05 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 -- 3104.7487 3125.6105 3129.8394 Red. masses -- 1.1013 1.0951 1.1027 Frc consts -- 6.2545 6.3031 6.3645 IR Inten -- 6.0355 11.4571 34.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.03 0.02 -0.01 -0.01 0.00 2 1 -0.02 0.01 0.01 0.46 -0.30 -0.34 0.05 -0.03 -0.04 3 1 0.00 0.00 0.00 -0.01 0.47 -0.10 0.00 0.07 -0.01 4 1 0.00 0.00 0.00 0.50 0.22 0.17 0.07 0.03 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.04 -0.12 0.30 0.00 0.00 -0.01 0.01 -0.04 0.09 9 6 0.01 -0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 -0.04 10 1 -0.20 0.36 0.33 0.01 -0.02 -0.02 -0.11 0.21 0.19 11 1 0.06 -0.24 0.57 0.00 0.01 -0.02 0.03 -0.13 0.31 12 6 0.00 0.01 0.04 0.00 0.00 0.01 0.01 -0.01 -0.08 13 1 0.12 -0.23 -0.21 0.03 -0.06 -0.06 -0.21 0.42 0.39 14 1 -0.03 0.01 0.01 0.01 0.00 0.00 0.04 -0.01 -0.01 15 1 -0.03 0.13 -0.30 -0.01 0.03 -0.07 0.06 -0.24 0.56 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 -- 3135.3022 3157.2201 3813.0937 Red. masses -- 1.1021 1.1030 1.0684 Frc consts -- 6.3829 6.4781 9.1526 IR Inten -- 25.3896 3.7601 52.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.09 -0.02 0.00 0.00 0.00 2 1 -0.01 0.01 0.01 -0.46 0.27 0.34 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.01 0.75 -0.16 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.02 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.08 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.26 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.82 -0.13 0.16 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.12 0.31 0.00 0.00 -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 -0.06 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.11 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 -- 1148.490661191.837621599.67106 X 0.98584 -0.16627 -0.02178 Y 0.16594 0.98600 -0.01652 Z 0.02422 0.01267 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07542 0.07267 0.05414 Rotational constants (GHZ): 1.57140 1.51425 1.12820 1 imaginary frequencies ignored. Zero-point vibrational energy 421262.9 (Joules/Mol) 100.68425 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.39 154.97 223.21 258.88 270.69 (Kelvin) 289.53 337.39 356.15 404.08 410.65 508.86 593.19 707.63 814.39 872.54 981.62 1088.41 1206.09 1347.03 1367.68 1450.58 1473.58 1508.10 1528.01 1528.95 1617.20 1669.89 1719.29 1776.23 1829.74 1872.78 1914.33 1960.18 2029.13 2040.76 2043.60 2058.82 2135.73 2146.97 2167.19 2171.03 2185.29 2574.14 4386.07 4396.47 4410.27 4435.79 4467.04 4497.05 4503.14 4510.99 4542.53 5486.18 Zero-point correction= 0.160451 (Hartree/Particle) Thermal correction to Energy= 0.170962 Thermal correction to Enthalpy= 0.171906 Thermal correction to Gibbs Free Energy= 0.124384 Sum of electronic and zero-point Energies= -497.653666 Sum of electronic and thermal Energies= -497.643154 Sum of electronic and thermal Enthalpies= -497.642210 Sum of electronic and thermal Free Energies= -497.689732 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.280 37.680 100.018 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.172 Vibrational 105.503 31.719 28.854 Vibration 1 0.598 1.968 4.121 Vibration 2 0.606 1.943 3.310 Vibration 3 0.620 1.897 2.608 Vibration 4 0.629 1.867 2.329 Vibration 5 0.633 1.856 2.246 Vibration 6 0.638 1.838 2.122 Vibration 7 0.654 1.788 1.844 Vibration 8 0.661 1.767 1.748 Vibration 9 0.681 1.709 1.528 Vibration 10 0.683 1.701 1.501 Vibration 11 0.730 1.568 1.150 Vibration 12 0.776 1.444 0.919 Vibration 13 0.848 1.268 0.679 Vibration 14 0.922 1.105 0.512 Vibration 15 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.612842D-57 -57.212652 -131.736999 Total V=0 0.388443D+17 16.589328 38.198338 Vib (Bot) 0.937586D-71 -71.027989 -163.547988 Vib (Bot) 1 0.289754D+01 0.462030 1.063864 Vib (Bot) 2 0.190246D+01 0.279315 0.643147 Vib (Bot) 3 0.130504D+01 0.115625 0.266236 Vib (Bot) 4 0.111630D+01 0.047780 0.110018 Vib (Bot) 5 0.106453D+01 0.027156 0.062529 Vib (Bot) 6 0.990411D+00 -0.004185 -0.009636 Vib (Bot) 7 0.838244D+00 -0.076630 -0.176446 Vib (Bot) 8 0.789368D+00 -0.102721 -0.236523 Vib (Bot) 9 0.684256D+00 -0.164782 -0.379424 Vib (Bot) 10 0.671674D+00 -0.172842 -0.397982 Vib (Bot) 11 0.520413D+00 -0.283652 -0.653133 Vib (Bot) 12 0.428384D+00 -0.368167 -0.847736 Vib (Bot) 13 0.336587D+00 -0.472903 -1.088900 Vib (Bot) 14 0.272969D+00 -0.563886 -1.298396 Vib (Bot) 15 0.244587D+00 -0.611567 -1.408186 Vib (V=0) 0.594279D+03 2.773991 6.387349 Vib (V=0) 1 0.344037D+01 0.536605 1.235578 Vib (V=0) 2 0.246707D+01 0.392181 0.903030 Vib (V=0) 3 0.189755D+01 0.278193 0.640562 Vib (V=0) 4 0.172316D+01 0.236326 0.544160 Vib (V=0) 5 0.167610D+01 0.224300 0.516470 Vib (V=0) 6 0.160947D+01 0.206682 0.475902 Vib (V=0) 7 0.147604D+01 0.169098 0.389362 Vib (V=0) 8 0.143440D+01 0.156670 0.360746 Vib (V=0) 9 0.134747D+01 0.129519 0.298229 Vib (V=0) 10 0.133734D+01 0.126243 0.290686 Vib (V=0) 11 0.122169D+01 0.086959 0.200231 Vib (V=0) 12 0.115842D+01 0.063865 0.147054 Vib (V=0) 13 0.110274D+01 0.042471 0.097794 Vib (V=0) 14 0.106966D+01 0.029246 0.067341 Vib (V=0) 15 0.105662D+01 0.023918 0.055072 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.529705D+06 5.724034 13.180075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002071 -0.000002212 0.000000785 2 1 -0.000000157 -0.000001263 0.000000123 3 1 0.000000285 -0.000000670 -0.000000189 4 1 -0.000001118 0.000000172 0.000000380 5 6 -0.000000560 0.000002249 0.000000316 6 1 0.000000212 -0.000001305 0.000000772 7 6 -0.000002193 -0.000002150 -0.000000436 8 1 -0.000000332 -0.000001158 -0.000000663 9 6 0.000000655 0.000001377 0.000000513 10 1 0.000000759 0.000001966 -0.000001369 11 1 0.000001222 -0.000001563 -0.000001573 12 6 0.000000800 0.000001011 0.000000677 13 1 0.000001133 0.000000650 -0.000001453 14 1 -0.000000158 0.000001007 -0.000000149 15 1 -0.000000328 0.000001006 0.000000085 16 8 -0.000000398 -0.000002523 -0.000000756 17 8 -0.000001413 0.000000382 0.000000249 18 1 -0.000000561 -0.000000145 0.000000789 19 8 0.000000240 0.000000621 0.000002002 20 8 0.000003980 0.000002547 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003980 RMS 0.000001247 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005913 RMS 0.000001491 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 --- -0.09609 0.00202 0.00249 0.00288 0.00407 Eigenvalues --- 0.00593 0.01077 0.01444 0.02918 0.03249 Eigenvalues --- 0.03626 0.03876 0.03975 0.04343 0.04477 Eigenvalues --- 0.04539 0.04586 0.05211 0.06139 0.06909 Eigenvalues --- 0.07091 0.10643 0.11220 0.11751 0.12280 Eigenvalues --- 0.12413 0.13228 0.14242 0.14573 0.14860 Eigenvalues --- 0.16251 0.17598 0.19321 0.20013 0.21877 Eigenvalues --- 0.25969 0.28086 0.28890 0.29999 0.30526 Eigenvalues --- 0.30977 0.32429 0.33513 0.33672 0.33953 Eigenvalues --- 0.34133 0.34316 0.34641 0.34751 0.34883 Eigenvalues --- 0.35044 0.35379 0.47062 0.52136 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.75024 -0.57239 -0.16670 0.10174 0.08994 A35 A13 D5 D8 R6 1 -0.07549 -0.07215 -0.06930 -0.06403 0.06300 Angle between quadratic step and forces= 72.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010499 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R2 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R3 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R4 2.83366 0.00000 0.00000 0.00000 0.00000 2.83367 R5 2.50615 0.00000 0.00000 -0.00001 -0.00001 2.50615 R6 2.93481 0.00000 0.00000 0.00001 0.00001 2.93481 R7 2.59492 0.00000 0.00000 -0.00001 -0.00001 2.59491 R8 2.38411 0.00000 0.00000 0.00000 0.00000 2.38411 R9 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R10 2.86286 0.00000 0.00000 0.00001 0.00001 2.86287 R11 2.67421 0.00000 0.00000 -0.00001 -0.00001 2.67420 R12 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R13 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R14 2.88115 0.00000 0.00000 0.00000 0.00000 2.88115 R15 2.06023 0.00000 0.00000 0.00000 0.00000 2.06022 R16 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R17 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R18 2.68682 0.00000 0.00000 0.00001 0.00001 2.68682 R19 1.82161 0.00000 0.00000 0.00000 0.00000 1.82160 R20 2.63302 0.00000 0.00000 -0.00001 -0.00001 2.63301 A1 1.90373 0.00000 0.00000 0.00000 0.00000 1.90373 A2 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A3 1.92935 0.00000 0.00000 0.00000 0.00000 1.92934 A4 1.89699 0.00000 0.00000 0.00001 0.00001 1.89699 A5 1.90183 0.00000 0.00000 -0.00001 -0.00001 1.90182 A6 1.93941 0.00000 0.00000 0.00001 0.00001 1.93942 A7 1.90851 0.00000 0.00000 -0.00005 -0.00005 1.90845 A8 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 A9 1.88747 0.00000 0.00000 0.00001 0.00001 1.88748 A10 1.51312 0.00000 0.00000 -0.00001 -0.00001 1.51311 A11 2.00623 0.00000 0.00000 0.00003 0.00003 2.00627 A12 2.06813 0.00000 0.00000 0.00001 0.00001 2.06814 A13 2.33026 0.00000 0.00000 -0.00002 -0.00002 2.33025 A14 1.87716 0.00000 0.00000 0.00001 0.00001 1.87717 A15 2.03741 0.00001 0.00000 0.00003 0.00003 2.03744 A16 1.77039 0.00000 0.00000 -0.00002 -0.00002 1.77037 A17 1.94053 0.00000 0.00000 -0.00001 -0.00001 1.94053 A18 1.92221 0.00000 0.00000 -0.00001 -0.00001 1.92220 A19 1.90793 0.00000 0.00000 0.00000 0.00000 1.90794 A20 1.87844 0.00000 0.00000 -0.00002 -0.00002 1.87842 A21 1.91270 0.00000 0.00000 0.00000 0.00000 1.91271 A22 1.95563 0.00000 0.00000 0.00003 0.00003 1.95566 A23 1.86353 0.00000 0.00000 0.00000 0.00000 1.86353 A24 1.91911 0.00000 0.00000 -0.00003 -0.00003 1.91908 A25 1.93142 0.00000 0.00000 0.00002 0.00002 1.93143 A26 1.94899 0.00000 0.00000 0.00002 0.00002 1.94901 A27 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A28 1.93821 0.00000 0.00000 0.00000 0.00000 1.93821 A29 1.88369 0.00000 0.00000 0.00000 0.00000 1.88368 A30 1.87541 0.00000 0.00000 0.00000 0.00000 1.87541 A31 1.88494 0.00000 0.00000 0.00000 0.00000 1.88494 A32 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A33 1.77273 0.00000 0.00000 -0.00002 -0.00002 1.77272 A34 1.82310 0.00000 0.00000 -0.00002 -0.00002 1.82308 A35 1.62101 0.00000 0.00000 0.00001 0.00001 1.62102 D1 -1.23722 0.00000 0.00000 0.00009 0.00009 -1.23713 D2 -2.92305 0.00000 0.00000 0.00013 0.00013 -2.92293 D3 0.95911 0.00000 0.00000 0.00010 0.00010 0.95921 D4 0.85469 0.00000 0.00000 0.00008 0.00008 0.85477 D5 -0.83114 0.00000 0.00000 0.00012 0.00012 -0.83102 D6 3.05102 0.00000 0.00000 0.00009 0.00009 3.05111 D7 2.94446 0.00000 0.00000 0.00009 0.00009 2.94454 D8 1.25862 0.00000 0.00000 0.00013 0.00013 1.25875 D9 -1.14240 0.00000 0.00000 0.00010 0.00010 -1.14230 D10 -1.80682 0.00000 0.00000 0.00010 0.00010 -1.80672 D11 0.25542 0.00000 0.00000 0.00009 0.00009 0.25551 D12 2.35005 0.00000 0.00000 0.00010 0.00010 2.35015 D13 -2.93148 0.00000 0.00000 -0.00017 -0.00017 -2.93165 D14 -0.73738 0.00000 0.00000 -0.00015 -0.00015 -0.73752 D15 1.33382 0.00000 0.00000 -0.00014 -0.00014 1.33368 D16 1.42936 0.00000 0.00000 -0.00010 -0.00010 1.42926 D17 -2.65972 0.00000 0.00000 -0.00008 -0.00008 -2.65980 D18 -0.58853 0.00000 0.00000 -0.00008 -0.00008 -0.58860 D19 -0.60753 0.00000 0.00000 -0.00014 -0.00014 -0.60767 D20 1.58657 0.00000 0.00000 -0.00012 -0.00012 1.58645 D21 -2.62542 0.00000 0.00000 -0.00011 -0.00011 -2.62553 D22 -3.09643 0.00000 0.00000 0.00005 0.00005 -3.09637 D23 -0.95876 0.00000 0.00000 0.00002 0.00002 -0.95874 D24 0.79323 0.00000 0.00000 0.00003 0.00003 0.79326 D25 0.21678 0.00000 0.00000 -0.00005 -0.00005 0.21673 D26 3.00131 0.00000 0.00000 0.00009 0.00009 3.00139 D27 0.98107 0.00000 0.00000 0.00010 0.00010 0.98116 D28 -1.16998 0.00000 0.00000 0.00006 0.00006 -1.16993 D29 -1.11984 0.00000 0.00000 0.00011 0.00011 -1.11973 D30 -3.14009 0.00000 0.00000 0.00013 0.00013 -3.13996 D31 0.99205 0.00000 0.00000 0.00008 0.00008 0.99214 D32 1.00608 0.00000 0.00000 0.00009 0.00009 1.00617 D33 -1.01417 0.00000 0.00000 0.00011 0.00011 -1.01406 D34 3.11797 0.00000 0.00000 0.00006 0.00006 3.11803 D35 0.83021 0.00000 0.00000 0.00006 0.00006 0.83027 D36 -1.15418 0.00000 0.00000 0.00007 0.00007 -1.15411 D37 2.99208 0.00000 0.00000 0.00009 0.00009 2.99218 D38 1.08418 0.00000 0.00000 0.00002 0.00002 1.08421 D39 -3.10111 0.00000 0.00000 0.00003 0.00003 -3.10109 D40 -1.00876 0.00000 0.00000 0.00002 0.00002 -1.00874 D41 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D42 -1.01288 0.00000 0.00000 0.00000 0.00000 -1.01287 D43 1.07948 0.00000 0.00000 -0.00001 -0.00001 1.07947 D44 -1.05628 0.00000 0.00000 -0.00001 -0.00001 -1.05630 D45 1.04161 0.00000 0.00000 -0.00001 -0.00001 1.04160 D46 3.13396 0.00000 0.00000 -0.00002 -0.00002 3.13394 D47 1.68264 0.00000 0.00000 0.00029 0.00029 1.68293 D48 -0.62127 0.00000 0.00000 -0.00002 -0.00002 -0.62129 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.556497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4995 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3262 -DE/DX = 0.0 ! ! R6 R(5,7) 1.553 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3732 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2616 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(7,9) 1.515 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4151 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R13 R(9,11) 1.091 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5246 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4218 -DE/DX = 0.0 ! ! R19 R(17,18) 0.964 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.076 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4021 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5434 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6893 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.9667 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.12 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.3494 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6202 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.144 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.6953 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.9487 -DE/DX = 0.0 ! ! A12 A(7,5,16) 118.4952 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.5143 -DE/DX = 0.0 ! ! A14 A(5,7,8) 107.5535 -DE/DX = 0.0 ! ! A15 A(5,7,9) 116.7349 -DE/DX = 0.0 ! ! A16 A(5,7,19) 101.4358 -DE/DX = 0.0 ! ! A17 A(8,7,9) 111.1844 -DE/DX = 0.0 ! ! A18 A(8,7,19) 110.1348 -DE/DX = 0.0 ! ! A19 A(9,7,19) 109.3166 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.6267 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.5898 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.0496 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.7725 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.9567 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.6621 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.6689 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.5844 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.0514 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.9272 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.4532 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.9991 -DE/DX = 0.0 ! ! A32 A(5,16,17) 111.1698 -DE/DX = 0.0 ! ! A33 A(16,17,18) 101.5701 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.4557 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.877 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.8873 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -167.4786 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 54.9529 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 48.9703 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -47.621 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 174.8105 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 168.7049 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 72.1136 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.4549 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) -103.5233 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 14.6347 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) 134.6479 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -167.9614 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) -42.2486 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) 76.4223 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 81.8963 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -152.3909 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -33.72 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -34.8091 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) 90.9037 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) -150.4254 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) -177.4123 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) -54.9326 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) 45.4488 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 12.4207 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 171.9623 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) 56.2109 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -67.0351 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -64.1623 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -179.9136 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 56.8404 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) 57.6439 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -58.1075 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 178.6465 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 47.5673 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -66.1297 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 171.4338 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.1191 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -177.6808 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -57.7976 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.2338 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.0337 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.8495 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.5205 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.6796 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.5628 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 96.4081 -DE/DX = 0.0 ! ! 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