Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224521/Gau-56451.inp" -scrdir="/scratch/7224521/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 56456. 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-ss-14-ts040.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 -0.99706 0.50043 1.86999 1 -0.67922 -0.32022 2.52761 1 -0.34749 1.36247 2.04778 1 -2.02426 0.77132 2.1341 6 -0.90778 0.11144 0.41425 1 -1.07205 1.22571 -0.36168 6 0.5013 -0.01032 -0.24179 6 1.57919 -0.72209 0.56923 1 1.19192 -1.71632 0.83074 1 1.74264 -0.18278 1.51014 6 2.90389 -0.86405 -0.19391 1 3.32339 0.1161 -0.4427 1 3.63975 -1.40652 0.41069 1 2.76347 -1.41892 -1.12957 8 -1.81105 -0.91029 0.19619 8 -1.83394 -1.28478 -1.2148 1 -2.76791 -1.09083 -1.41905 1 0.37149 -0.47613 -1.22462 8 0.86335 1.36592 -0.40825 8 -0.29574 1.9596 -0.99691 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) 1.0986 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0939 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3677 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5591 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3811 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2429 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5252 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0953 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4328 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5354 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.096 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.46 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9755 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4291 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6369 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1742 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5724 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8437 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.9472 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6073 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.2733 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.6458 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 107.7121 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.1848 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 115.7589 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 117.8331 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.1056 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 116.8351 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 107.6777 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 101.6685 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 111.2491 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.3576 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 109.523 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 107.4454 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 109.392 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 112.8671 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.0585 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.8036 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.0776 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.1477 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.538 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.1194 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.1324 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.9457 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.8267 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.6463 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 99.5764 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.0012 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.9099 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -168.9447 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -72.5897 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 64.5446 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -49.0072 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 47.3479 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) -175.5179 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 70.5914 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 166.9464 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -55.9193 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 102.6078 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -16.4484 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -135.6172 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 43.5918 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 169.5737 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -75.341 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 153.5002 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -80.5179 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 34.5674 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -89.2854 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) 36.6965 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 151.7819 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) 176.6852 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) 54.0806 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) -45.7783 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -10.6165 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) 55.3965 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -60.4907 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) 176.5916 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -68.7881 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 175.3248 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) 52.4071 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 170.1033 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) 54.2161 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -68.7016 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -47.5747 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -171.7082 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 66.1416 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 61.652 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -178.2649 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -58.5842 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -178.501 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -58.4179 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 61.2628 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -60.8829 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 59.2002 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.8809 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) -119.4374 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 34.7022 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 -0.997059 0.500431 1.869991 2 1 0 -0.679220 -0.320219 2.527612 3 1 0 -0.347494 1.362469 2.047780 4 1 0 -2.024259 0.771315 2.134101 5 6 0 -0.907777 0.111439 0.414248 6 1 0 -1.072054 1.225707 -0.361679 7 6 0 0.501304 -0.010319 -0.241788 8 6 0 1.579193 -0.722092 0.569233 9 1 0 1.191922 -1.716321 0.830742 10 1 0 1.742644 -0.182777 1.510143 11 6 0 2.903894 -0.864045 -0.193913 12 1 0 3.323385 0.116096 -0.442695 13 1 0 3.639745 -1.406517 0.410693 14 1 0 2.763469 -1.418915 -1.129568 15 8 0 -1.811047 -0.910288 0.196192 16 8 0 -1.833941 -1.284775 -1.214801 17 1 0 -2.767910 -1.090834 -1.419048 18 1 0 0.371492 -0.476126 -1.224616 19 8 0 0.863345 1.365915 -0.408245 20 8 0 -0.295738 1.959604 -0.996906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098614 0.000000 3 H 1.093916 1.780932 0.000000 4 H 1.094656 1.776352 1.780016 0.000000 5 C 1.509461 2.169072 2.132468 2.154034 0.000000 6 H 2.347765 3.300335 2.519759 2.709628 1.367714 7 C 2.639236 3.026425 2.801272 3.554472 1.559076 8 C 3.134264 3.016153 3.200565 4.202849 2.627511 9 H 3.284154 2.886112 3.651018 4.269766 2.814766 10 H 2.846443 2.630505 2.654339 3.935629 2.883103 11 C 4.619408 4.532235 4.533660 5.690408 3.981239 12 H 4.915533 5.003393 4.607740 5.972142 4.317071 13 H 5.221681 4.931009 5.123028 6.308251 4.794180 14 H 5.179075 5.141421 5.244972 6.194432 4.266544 15 O 2.335446 2.657957 3.276552 2.574634 1.381076 16 O 3.661048 4.033535 4.456665 3.934320 2.336877 17 H 4.060273 4.531291 4.888354 4.079888 2.875157 18 H 3.521816 3.899682 3.821773 4.310071 2.160471 19 O 3.066028 3.720458 2.738284 3.892985 2.321008 20 O 3.292436 4.215078 3.103121 3.768689 2.404509 6 7 8 9 10 6 H 0.000000 7 C 2.004393 0.000000 8 C 3.419010 1.525195 0.000000 9 H 3.899100 2.130192 1.098570 0.000000 10 H 3.661976 2.154049 1.096763 1.765400 0.000000 11 C 4.494816 2.550212 1.535375 2.169595 2.171735 12 H 4.534058 2.832046 2.183750 3.085859 2.530147 13 H 5.452175 3.496414 2.177027 2.502850 2.511040 14 H 4.721749 2.808859 2.184948 2.530025 3.088397 15 O 2.328048 2.519670 3.415890 3.173352 3.858038 16 O 2.758769 2.832730 3.892155 3.677815 4.629436 17 H 3.059464 3.638848 4.794428 4.597071 5.454340 18 H 2.392639 1.095344 2.176450 2.536865 3.073275 19 O 1.941030 1.432760 2.414058 3.338148 2.617599 20 O 1.242894 2.255233 3.627623 4.366446 3.876866 11 12 13 14 15 11 C 0.000000 12 H 1.094779 0.000000 13 H 1.096039 1.773895 0.000000 14 H 1.096836 1.772444 1.772122 0.000000 15 O 4.731278 5.274849 5.477535 4.789837 0.000000 16 O 4.864803 5.399685 5.711242 4.600156 1.460023 17 H 5.807043 6.286002 6.671256 5.548657 1.886050 18 H 2.761501 3.110595 3.771119 2.572827 2.640202 19 O 3.030264 2.759535 4.008171 3.447616 3.563540 20 O 4.342285 4.099234 5.366575 4.559686 3.457734 16 17 18 19 20 16 O 0.000000 17 H 0.975514 0.000000 18 H 2.349030 3.204920 0.000000 19 O 3.866787 4.499261 2.074005 0.000000 20 O 3.597157 3.949052 2.535711 1.429147 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 -0.997059 0.500431 1.869991 2 1 0 -0.679220 -0.320219 2.527612 3 1 0 -0.347494 1.362469 2.047780 4 1 0 -2.024259 0.771315 2.134101 5 6 0 -0.907777 0.111439 0.414248 6 1 0 -1.072054 1.225707 -0.361679 7 6 0 0.501304 -0.010319 -0.241788 8 6 0 1.579193 -0.722092 0.569233 9 1 0 1.191922 -1.716321 0.830742 10 1 0 1.742644 -0.182777 1.510143 11 6 0 2.903894 -0.864045 -0.193913 12 1 0 3.323385 0.116096 -0.442695 13 1 0 3.639745 -1.406517 0.410693 14 1 0 2.763469 -1.418915 -1.129568 15 8 0 -1.811047 -0.910288 0.196192 16 8 0 -1.833941 -1.284775 -1.214801 17 1 0 -2.767910 -1.090834 -1.419048 18 1 0 0.371492 -0.476126 -1.224616 19 8 0 0.863345 1.365915 -0.408245 20 8 0 -0.295738 1.959604 -0.996906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8295958 1.1453641 1.0358168 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 505.3044896546 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 = 505.2927697532 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.811678391 A.U. after 19 cycles NFock= 19 Conv=0.97D-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 0.83898411D+02 **** Warning!!: The largest beta MO coefficient is 0.84265947D+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= 1.77D-01 1.18D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-02 2.16D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.92D-04 3.32D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-05 3.93D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.38D-07 5.35D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.91D-09 6.14D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.55D-11 7.03D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.29D-13 7.28D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.76D-14 1.03D-08. 9 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 6.49D-09. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-14 7.56D-09. 5 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.87D-15 4.42D-09. 5 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 9.63D-15 5.30D-09. 5 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-14 6.32D-09. 1 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.50D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 499 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 -- -19.36270 -19.33998 -19.31136 -19.29903 -10.38100 Alpha occ. eigenvalues -- -10.35642 -10.30344 -10.30082 -10.28225 -1.26240 Alpha occ. eigenvalues -- -1.22201 -1.06363 -0.98120 -0.88956 -0.86308 Alpha occ. eigenvalues -- -0.79546 -0.72785 -0.68297 -0.64014 -0.63496 Alpha occ. eigenvalues -- -0.59167 -0.57870 -0.54945 -0.54277 -0.52078 Alpha occ. eigenvalues -- -0.50541 -0.49650 -0.49161 -0.47315 -0.46686 Alpha occ. eigenvalues -- -0.45690 -0.43494 -0.42398 -0.41605 -0.40568 Alpha occ. eigenvalues -- -0.33642 -0.30528 Alpha virt. eigenvalues -- 0.02584 0.03036 0.03403 0.04550 0.05065 Alpha virt. eigenvalues -- 0.05429 0.05972 0.06254 0.06647 0.06883 Alpha virt. eigenvalues -- 0.07823 0.08162 0.09747 0.10609 0.10912 Alpha virt. eigenvalues -- 0.11608 0.11850 0.12078 0.12581 0.13118 Alpha virt. eigenvalues -- 0.13391 0.13920 0.14290 0.14472 0.14813 Alpha virt. eigenvalues -- 0.15271 0.15798 0.16708 0.17238 0.17617 Alpha virt. eigenvalues -- 0.17966 0.18898 0.19337 0.20295 0.20813 Alpha virt. eigenvalues -- 0.21260 0.21545 0.21890 0.22454 0.23365 Alpha virt. eigenvalues -- 0.23715 0.24309 0.24677 0.25021 0.25503 Alpha virt. eigenvalues -- 0.25754 0.26007 0.26882 0.27441 0.28184 Alpha virt. eigenvalues -- 0.28375 0.28922 0.29215 0.29290 0.30938 Alpha virt. eigenvalues -- 0.31208 0.31605 0.32253 0.32418 0.33025 Alpha virt. eigenvalues -- 0.33688 0.33858 0.34862 0.35166 0.35536 Alpha virt. eigenvalues -- 0.36259 0.36837 0.37180 0.37514 0.37830 Alpha virt. eigenvalues -- 0.38593 0.38886 0.39135 0.39634 0.40189 Alpha virt. eigenvalues -- 0.40236 0.40496 0.40581 0.41492 0.41690 Alpha virt. eigenvalues -- 0.42647 0.42833 0.43548 0.44088 0.44244 Alpha virt. eigenvalues -- 0.45315 0.45926 0.45990 0.46517 0.47082 Alpha virt. eigenvalues -- 0.47444 0.48052 0.49016 0.49218 0.49498 Alpha virt. eigenvalues -- 0.50126 0.50803 0.51935 0.52202 0.52478 Alpha virt. eigenvalues -- 0.53385 0.53683 0.54618 0.55051 0.55581 Alpha virt. eigenvalues -- 0.55936 0.56491 0.57176 0.57293 0.57785 Alpha virt. eigenvalues -- 0.58229 0.60338 0.60591 0.60926 0.61153 Alpha virt. eigenvalues -- 0.61853 0.62996 0.63528 0.64453 0.65076 Alpha virt. eigenvalues -- 0.65667 0.66358 0.67510 0.68495 0.69306 Alpha virt. eigenvalues -- 0.71049 0.71390 0.71756 0.72293 0.72836 Alpha virt. eigenvalues -- 0.73961 0.74125 0.74448 0.75381 0.75828 Alpha virt. eigenvalues -- 0.77046 0.78643 0.78925 0.79634 0.79960 Alpha virt. eigenvalues -- 0.80915 0.81349 0.81615 0.82667 0.83347 Alpha virt. eigenvalues -- 0.83699 0.84296 0.85086 0.86401 0.86688 Alpha virt. eigenvalues -- 0.87018 0.87519 0.87934 0.88180 0.89140 Alpha virt. eigenvalues -- 0.89949 0.90272 0.91033 0.91471 0.91671 Alpha virt. eigenvalues -- 0.92053 0.92949 0.93210 0.94328 0.95475 Alpha virt. eigenvalues -- 0.95758 0.96484 0.96955 0.97722 0.98073 Alpha virt. eigenvalues -- 0.99329 0.99592 0.99883 1.00528 1.01252 Alpha virt. eigenvalues -- 1.02396 1.02955 1.03147 1.03578 1.04239 Alpha virt. eigenvalues -- 1.04971 1.05855 1.06325 1.07086 1.07671 Alpha virt. eigenvalues -- 1.08586 1.09312 1.09922 1.10490 1.10863 Alpha virt. eigenvalues -- 1.12005 1.12934 1.13241 1.13709 1.14822 Alpha virt. eigenvalues -- 1.15592 1.16267 1.17256 1.17815 1.18076 Alpha virt. eigenvalues -- 1.18962 1.19750 1.20914 1.21133 1.21635 Alpha virt. eigenvalues -- 1.22821 1.23819 1.24346 1.24564 1.24721 Alpha virt. eigenvalues -- 1.25503 1.26256 1.28291 1.28688 1.29222 Alpha virt. eigenvalues -- 1.29514 1.29679 1.31512 1.32509 1.32799 Alpha virt. eigenvalues -- 1.33437 1.35222 1.35996 1.36411 1.37105 Alpha virt. eigenvalues -- 1.37726 1.38816 1.41510 1.42101 1.42440 Alpha virt. eigenvalues -- 1.43079 1.44154 1.44842 1.46376 1.46791 Alpha virt. eigenvalues -- 1.47317 1.47539 1.48483 1.49129 1.50371 Alpha virt. eigenvalues -- 1.51339 1.51888 1.52556 1.53434 1.54261 Alpha virt. eigenvalues -- 1.54475 1.55314 1.55423 1.56272 1.56866 Alpha virt. eigenvalues -- 1.58251 1.58915 1.59031 1.59441 1.60345 Alpha virt. eigenvalues -- 1.61341 1.62035 1.62721 1.63287 1.63696 Alpha virt. eigenvalues -- 1.64330 1.64710 1.65355 1.66416 1.67588 Alpha virt. eigenvalues -- 1.68638 1.69240 1.70538 1.71371 1.72106 Alpha virt. eigenvalues -- 1.72820 1.73715 1.74866 1.74979 1.76230 Alpha virt. eigenvalues -- 1.76461 1.76887 1.77717 1.78581 1.80562 Alpha virt. eigenvalues -- 1.81026 1.81481 1.82842 1.83032 1.84018 Alpha virt. eigenvalues -- 1.84379 1.85969 1.87366 1.89202 1.89665 Alpha virt. eigenvalues -- 1.90651 1.91933 1.92693 1.93394 1.94006 Alpha virt. eigenvalues -- 1.94443 1.95758 1.96582 1.97177 1.99382 Alpha virt. eigenvalues -- 1.99907 2.01171 2.01823 2.04141 2.05834 Alpha virt. eigenvalues -- 2.06104 2.08093 2.08362 2.08509 2.10835 Alpha virt. eigenvalues -- 2.11626 2.12289 2.13056 2.13702 2.14197 Alpha virt. eigenvalues -- 2.16253 2.17531 2.18513 2.19483 2.21487 Alpha virt. eigenvalues -- 2.22042 2.22617 2.22943 2.23943 2.25564 Alpha virt. eigenvalues -- 2.26987 2.27789 2.28581 2.30338 2.30859 Alpha virt. eigenvalues -- 2.32342 2.32956 2.35122 2.36897 2.37937 Alpha virt. eigenvalues -- 2.38291 2.40529 2.40749 2.41489 2.43296 Alpha virt. eigenvalues -- 2.43640 2.46182 2.47340 2.49692 2.51374 Alpha virt. eigenvalues -- 2.52320 2.54308 2.55413 2.56633 2.57286 Alpha virt. eigenvalues -- 2.57709 2.59882 2.61596 2.64548 2.66224 Alpha virt. eigenvalues -- 2.68156 2.68992 2.70684 2.71335 2.73670 Alpha virt. eigenvalues -- 2.74931 2.75643 2.77992 2.80534 2.82726 Alpha virt. eigenvalues -- 2.84208 2.85745 2.87448 2.88037 2.92417 Alpha virt. eigenvalues -- 2.93762 2.95327 2.96004 2.98352 3.02785 Alpha virt. eigenvalues -- 3.04909 3.05993 3.07813 3.09998 3.10806 Alpha virt. eigenvalues -- 3.12575 3.15164 3.17772 3.18438 3.20030 Alpha virt. eigenvalues -- 3.20787 3.21800 3.23791 3.24936 3.27148 Alpha virt. eigenvalues -- 3.28910 3.29714 3.31280 3.33732 3.35091 Alpha virt. eigenvalues -- 3.36956 3.38677 3.39818 3.40889 3.41644 Alpha virt. eigenvalues -- 3.42379 3.44181 3.45079 3.46767 3.47140 Alpha virt. eigenvalues -- 3.48456 3.49584 3.50255 3.51448 3.53571 Alpha virt. eigenvalues -- 3.54676 3.56709 3.57397 3.58124 3.59843 Alpha virt. eigenvalues -- 3.61248 3.61800 3.63902 3.64507 3.64763 Alpha virt. eigenvalues -- 3.66349 3.68401 3.68606 3.70426 3.73159 Alpha virt. eigenvalues -- 3.73856 3.75129 3.75356 3.78316 3.79072 Alpha virt. eigenvalues -- 3.79903 3.80293 3.82193 3.83027 3.85379 Alpha virt. eigenvalues -- 3.86255 3.86694 3.89030 3.89675 3.91961 Alpha virt. eigenvalues -- 3.94073 3.95547 3.96130 3.98060 3.99395 Alpha virt. eigenvalues -- 3.99656 4.01225 4.01638 4.04715 4.05559 Alpha virt. eigenvalues -- 4.06509 4.07094 4.09074 4.10755 4.11506 Alpha virt. eigenvalues -- 4.13585 4.14144 4.15271 4.16397 4.17937 Alpha virt. eigenvalues -- 4.18585 4.20023 4.22181 4.23258 4.24870 Alpha virt. eigenvalues -- 4.26472 4.27348 4.30167 4.31375 4.31763 Alpha virt. eigenvalues -- 4.34166 4.35679 4.36740 4.37425 4.39334 Alpha virt. eigenvalues -- 4.41406 4.43059 4.45171 4.46829 4.49042 Alpha virt. eigenvalues -- 4.49710 4.50185 4.52593 4.53360 4.55016 Alpha virt. eigenvalues -- 4.55848 4.57900 4.58306 4.60432 4.61155 Alpha virt. eigenvalues -- 4.61755 4.63939 4.64364 4.65159 4.66613 Alpha virt. eigenvalues -- 4.68962 4.70382 4.72153 4.76147 4.77609 Alpha virt. eigenvalues -- 4.78155 4.81181 4.82047 4.83670 4.83840 Alpha virt. eigenvalues -- 4.87811 4.89382 4.91208 4.92813 4.93485 Alpha virt. eigenvalues -- 4.94785 4.96036 4.98180 4.98668 5.01641 Alpha virt. eigenvalues -- 5.01809 5.03710 5.04003 5.06508 5.07495 Alpha virt. eigenvalues -- 5.11032 5.11717 5.14786 5.15140 5.16896 Alpha virt. eigenvalues -- 5.18563 5.19040 5.20441 5.22218 5.25185 Alpha virt. eigenvalues -- 5.26208 5.26723 5.29421 5.31285 5.34001 Alpha virt. eigenvalues -- 5.36741 5.39862 5.40992 5.43397 5.44806 Alpha virt. eigenvalues -- 5.46412 5.47894 5.50417 5.51143 5.54756 Alpha virt. eigenvalues -- 5.61879 5.62026 5.65198 5.68228 5.69830 Alpha virt. eigenvalues -- 5.75106 5.76821 5.81690 5.82803 5.84822 Alpha virt. eigenvalues -- 5.89316 5.90984 5.93474 5.95525 5.96660 Alpha virt. eigenvalues -- 6.00232 6.03336 6.05114 6.06730 6.11523 Alpha virt. eigenvalues -- 6.16742 6.20821 6.24408 6.28405 6.30800 Alpha virt. eigenvalues -- 6.31949 6.40153 6.45109 6.48267 6.50174 Alpha virt. eigenvalues -- 6.50759 6.53297 6.55096 6.57319 6.59763 Alpha virt. eigenvalues -- 6.60936 6.64251 6.65259 6.66524 6.69155 Alpha virt. eigenvalues -- 6.71783 6.73163 6.75220 6.78507 6.80889 Alpha virt. eigenvalues -- 6.83774 6.86017 6.90507 6.90527 6.93350 Alpha virt. eigenvalues -- 6.94659 6.97058 6.99513 7.03043 7.04501 Alpha virt. eigenvalues -- 7.05010 7.07380 7.10430 7.15207 7.16280 Alpha virt. eigenvalues -- 7.19406 7.25697 7.30526 7.34484 7.43554 Alpha virt. eigenvalues -- 7.46681 7.50950 7.55746 7.61696 7.68136 Alpha virt. eigenvalues -- 7.80062 7.90597 7.96661 8.11412 8.31035 Alpha virt. eigenvalues -- 8.38361 14.00835 14.56916 15.10780 15.42575 Alpha virt. eigenvalues -- 16.93882 17.21833 17.91837 18.40695 18.94108 Beta occ. eigenvalues -- -19.35934 -19.33992 -19.31043 -19.28884 -10.37405 Beta occ. eigenvalues -- -10.35612 -10.30367 -10.30061 -10.28215 -1.25704 Beta occ. eigenvalues -- -1.21134 -1.05844 -0.96432 -0.88191 -0.85751 Beta occ. eigenvalues -- -0.79078 -0.72103 -0.67792 -0.63030 -0.62600 Beta occ. eigenvalues -- -0.57804 -0.57212 -0.54248 -0.53671 -0.51424 Beta occ. eigenvalues -- -0.49522 -0.49373 -0.48721 -0.46433 -0.45916 Beta occ. eigenvalues -- -0.45094 -0.43262 -0.41422 -0.40161 -0.38982 Beta occ. eigenvalues -- -0.32160 Beta virt. eigenvalues -- -0.04827 0.02698 0.03178 0.03461 0.04649 Beta virt. eigenvalues -- 0.05117 0.05552 0.06143 0.06327 0.06774 Beta virt. eigenvalues -- 0.06982 0.07931 0.08214 0.09849 0.10715 Beta virt. eigenvalues -- 0.11128 0.11686 0.11953 0.12166 0.12673 Beta virt. eigenvalues -- 0.13366 0.13533 0.14049 0.14346 0.14547 Beta virt. eigenvalues -- 0.14913 0.15347 0.15873 0.16779 0.17352 Beta virt. eigenvalues -- 0.17688 0.18075 0.19039 0.19697 0.20478 Beta virt. eigenvalues -- 0.20920 0.21444 0.21742 0.21956 0.22587 Beta virt. eigenvalues -- 0.23464 0.23929 0.24607 0.24846 0.25146 Beta virt. eigenvalues -- 0.25715 0.25952 0.26148 0.27548 0.27704 Beta virt. eigenvalues -- 0.28395 0.28436 0.29066 0.29476 0.29519 Beta virt. eigenvalues -- 0.31101 0.31457 0.31740 0.32311 0.32548 Beta virt. eigenvalues -- 0.33133 0.33804 0.33928 0.35096 0.35277 Beta virt. eigenvalues -- 0.35925 0.36449 0.36934 0.37363 0.37651 Beta virt. eigenvalues -- 0.37895 0.38878 0.38996 0.39358 0.39783 Beta virt. eigenvalues -- 0.40278 0.40402 0.40625 0.40977 0.41562 Beta virt. eigenvalues -- 0.41763 0.42788 0.42907 0.43659 0.44249 Beta virt. eigenvalues -- 0.44488 0.45389 0.45981 0.46100 0.46617 Beta virt. eigenvalues -- 0.47176 0.47606 0.48099 0.49140 0.49418 Beta virt. eigenvalues -- 0.49642 0.50204 0.50912 0.51998 0.52310 Beta virt. eigenvalues -- 0.52609 0.53443 0.53846 0.54786 0.55205 Beta virt. eigenvalues -- 0.55698 0.56028 0.56583 0.57305 0.57509 Beta virt. eigenvalues -- 0.57895 0.58264 0.60464 0.60665 0.60968 Beta virt. eigenvalues -- 0.61246 0.61990 0.63169 0.63653 0.64510 Beta virt. eigenvalues -- 0.65143 0.65741 0.66467 0.67600 0.68603 Beta virt. eigenvalues -- 0.69491 0.71154 0.71477 0.71828 0.72414 Beta virt. eigenvalues -- 0.72928 0.74072 0.74212 0.74594 0.75580 Beta virt. eigenvalues -- 0.75960 0.77124 0.78706 0.78983 0.79688 Beta virt. eigenvalues -- 0.80008 0.81076 0.81499 0.81790 0.82784 Beta virt. eigenvalues -- 0.83513 0.83773 0.84363 0.85175 0.86487 Beta virt. eigenvalues -- 0.86848 0.87098 0.87626 0.87994 0.88242 Beta virt. eigenvalues -- 0.89181 0.90058 0.90314 0.91159 0.91533 Beta virt. eigenvalues -- 0.91747 0.92144 0.93051 0.93321 0.94414 Beta virt. eigenvalues -- 0.95610 0.95820 0.96597 0.97008 0.97907 Beta virt. eigenvalues -- 0.98226 0.99433 0.99703 1.00018 1.00625 Beta virt. eigenvalues -- 1.01396 1.02611 1.03048 1.03261 1.03611 Beta virt. eigenvalues -- 1.04332 1.05093 1.05964 1.06404 1.07231 Beta virt. eigenvalues -- 1.07765 1.08666 1.09355 1.10025 1.10553 Beta virt. eigenvalues -- 1.10980 1.12124 1.13018 1.13305 1.13769 Beta virt. eigenvalues -- 1.14882 1.15697 1.16309 1.17306 1.17869 Beta virt. eigenvalues -- 1.18194 1.19041 1.19795 1.21058 1.21189 Beta virt. eigenvalues -- 1.21728 1.23015 1.23881 1.24423 1.24666 Beta virt. eigenvalues -- 1.24853 1.25566 1.26340 1.28368 1.28742 Beta virt. eigenvalues -- 1.29319 1.29612 1.29819 1.31587 1.32571 Beta virt. eigenvalues -- 1.32875 1.33538 1.35335 1.36079 1.36498 Beta virt. eigenvalues -- 1.37185 1.37846 1.38985 1.41607 1.42247 Beta virt. eigenvalues -- 1.42559 1.43155 1.44244 1.44992 1.46462 Beta virt. eigenvalues -- 1.46861 1.47398 1.47693 1.48555 1.49264 Beta virt. eigenvalues -- 1.50528 1.51479 1.51978 1.52671 1.53624 Beta virt. eigenvalues -- 1.54411 1.54645 1.55399 1.55547 1.56441 Beta virt. eigenvalues -- 1.57048 1.58336 1.59039 1.59193 1.59548 Beta virt. eigenvalues -- 1.60429 1.61427 1.62182 1.62930 1.63391 Beta virt. eigenvalues -- 1.63916 1.64510 1.64836 1.65480 1.66588 Beta virt. eigenvalues -- 1.67658 1.68794 1.69406 1.70734 1.71646 Beta virt. eigenvalues -- 1.72174 1.72948 1.73826 1.74978 1.75125 Beta virt. eigenvalues -- 1.76374 1.76672 1.77189 1.78008 1.78739 Beta virt. eigenvalues -- 1.80893 1.81191 1.81692 1.83035 1.83198 Beta virt. eigenvalues -- 1.84181 1.84581 1.86088 1.87449 1.89336 Beta virt. eigenvalues -- 1.89773 1.90821 1.92047 1.92927 1.93691 Beta virt. eigenvalues -- 1.94153 1.94547 1.95878 1.96772 1.97417 Beta virt. eigenvalues -- 1.99646 2.00094 2.01317 2.02131 2.04305 Beta virt. eigenvalues -- 2.05991 2.06246 2.08198 2.08487 2.08683 Beta virt. eigenvalues -- 2.10907 2.11690 2.12454 2.13211 2.13864 Beta virt. eigenvalues -- 2.14270 2.16420 2.17669 2.18617 2.19619 Beta virt. eigenvalues -- 2.21621 2.22165 2.22766 2.23288 2.24294 Beta virt. eigenvalues -- 2.25908 2.27450 2.27935 2.28843 2.30549 Beta virt. eigenvalues -- 2.31153 2.32669 2.33158 2.35372 2.37095 Beta virt. eigenvalues -- 2.38158 2.38599 2.40735 2.41074 2.41860 Beta virt. eigenvalues -- 2.43566 2.43912 2.46421 2.47604 2.50014 Beta virt. eigenvalues -- 2.51630 2.52582 2.54706 2.55757 2.56905 Beta virt. eigenvalues -- 2.57595 2.58018 2.60161 2.61833 2.64727 Beta virt. eigenvalues -- 2.66541 2.68376 2.69349 2.70899 2.71699 Beta virt. eigenvalues -- 2.73828 2.75161 2.76113 2.78343 2.80790 Beta virt. eigenvalues -- 2.82894 2.84450 2.86036 2.87769 2.88362 Beta virt. eigenvalues -- 2.92610 2.94003 2.95566 2.96643 2.98858 Beta virt. eigenvalues -- 3.02995 3.05205 3.06356 3.08212 3.10370 Beta virt. eigenvalues -- 3.11081 3.12819 3.15402 3.18011 3.18650 Beta virt. eigenvalues -- 3.20315 3.20980 3.22085 3.24083 3.25073 Beta virt. eigenvalues -- 3.27444 3.29457 3.29986 3.31464 3.33939 Beta virt. eigenvalues -- 3.35498 3.37381 3.38918 3.40244 3.41213 Beta virt. eigenvalues -- 3.41904 3.42552 3.44527 3.45373 3.47071 Beta virt. eigenvalues -- 3.47482 3.48734 3.49847 3.50470 3.51810 Beta virt. eigenvalues -- 3.53814 3.54825 3.56913 3.57587 3.58435 Beta virt. eigenvalues -- 3.60384 3.61658 3.62190 3.63990 3.64772 Beta virt. eigenvalues -- 3.64957 3.66597 3.68648 3.68816 3.70625 Beta virt. eigenvalues -- 3.73274 3.74029 3.75241 3.75555 3.78540 Beta virt. eigenvalues -- 3.79245 3.80143 3.80522 3.82501 3.83313 Beta virt. eigenvalues -- 3.85662 3.86688 3.87070 3.89436 3.90318 Beta virt. eigenvalues -- 3.92319 3.94461 3.95763 3.96561 3.98304 Beta virt. eigenvalues -- 3.99878 3.99909 4.01379 4.02041 4.04922 Beta virt. eigenvalues -- 4.05795 4.06777 4.07527 4.09418 4.11037 Beta virt. eigenvalues -- 4.11760 4.13739 4.14519 4.15658 4.16716 Beta virt. eigenvalues -- 4.18230 4.18754 4.20457 4.22433 4.23538 Beta virt. eigenvalues -- 4.25239 4.27050 4.27698 4.30391 4.31742 Beta virt. eigenvalues -- 4.31949 4.34661 4.35971 4.37399 4.37721 Beta virt. eigenvalues -- 4.39641 4.41528 4.43305 4.45512 4.47057 Beta virt. eigenvalues -- 4.49423 4.49887 4.50451 4.52866 4.53517 Beta virt. eigenvalues -- 4.55323 4.56108 4.58252 4.58442 4.60485 Beta virt. eigenvalues -- 4.61251 4.62077 4.64226 4.64523 4.65506 Beta virt. eigenvalues -- 4.67090 4.69052 4.70542 4.72390 4.76286 Beta virt. eigenvalues -- 4.77879 4.78465 4.81651 4.82322 4.83791 Beta virt. eigenvalues -- 4.84031 4.88013 4.89509 4.91379 4.93014 Beta virt. eigenvalues -- 4.93641 4.95069 4.96202 4.98278 4.98891 Beta virt. eigenvalues -- 5.01876 5.01978 5.03887 5.04287 5.06578 Beta virt. eigenvalues -- 5.07605 5.11212 5.11907 5.14961 5.15288 Beta virt. eigenvalues -- 5.17089 5.18651 5.19140 5.20668 5.22336 Beta virt. eigenvalues -- 5.25343 5.26405 5.26949 5.29678 5.31474 Beta virt. eigenvalues -- 5.34304 5.36845 5.39963 5.41154 5.43649 Beta virt. eigenvalues -- 5.44873 5.46695 5.48040 5.50619 5.51264 Beta virt. eigenvalues -- 5.54827 5.62207 5.62655 5.65333 5.68382 Beta virt. eigenvalues -- 5.70094 5.75221 5.77038 5.82473 5.83082 Beta virt. eigenvalues -- 5.85035 5.89473 5.91081 5.93655 5.95631 Beta virt. eigenvalues -- 5.96725 6.00563 6.03444 6.05447 6.06923 Beta virt. eigenvalues -- 6.12372 6.17274 6.21475 6.24866 6.28847 Beta virt. eigenvalues -- 6.31127 6.32268 6.40274 6.45488 6.48470 Beta virt. eigenvalues -- 6.50534 6.50886 6.53540 6.55376 6.58167 Beta virt. eigenvalues -- 6.60184 6.61713 6.64652 6.66078 6.67312 Beta virt. eigenvalues -- 6.69786 6.72815 6.73918 6.75652 6.79066 Beta virt. eigenvalues -- 6.81484 6.84157 6.86353 6.90822 6.90891 Beta virt. eigenvalues -- 6.94136 6.95192 6.97575 7.00794 7.04072 Beta virt. eigenvalues -- 7.05568 7.06351 7.07721 7.11458 7.15884 Beta virt. eigenvalues -- 7.17171 7.20680 7.26415 7.31802 7.35569 Beta virt. eigenvalues -- 7.44194 7.47606 7.52112 7.56519 7.62557 Beta virt. eigenvalues -- 7.69284 7.80459 7.91539 7.98309 8.11544 Beta virt. eigenvalues -- 8.31260 8.38817 14.02106 14.57293 15.10907 Beta virt. eigenvalues -- 15.42816 16.94360 17.21905 17.92050 18.41023 Beta virt. eigenvalues -- 18.94248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.248330 0.355326 0.383651 0.441426 -0.249133 -0.104851 2 H 0.355326 0.442622 -0.024019 -0.017339 0.007351 0.001346 3 H 0.383651 -0.024019 0.385060 -0.010679 -0.004765 -0.036072 4 H 0.441426 -0.017339 -0.010679 0.484870 -0.059108 -0.013676 5 C -0.249133 0.007351 -0.004765 -0.059108 6.528106 0.127174 6 H -0.104851 0.001346 -0.036072 -0.013676 0.127174 0.473498 7 C -0.177284 -0.034221 -0.047253 -0.014255 -0.192791 -0.000093 8 C -0.012133 0.006591 0.005354 0.007170 -0.041775 0.011990 9 H 0.015839 -0.000125 0.004104 0.000919 -0.011799 -0.005061 10 H -0.035532 -0.027532 -0.005512 0.001113 -0.078472 0.003725 11 C 0.001465 0.005768 -0.001790 0.000535 -0.002966 -0.001483 12 H 0.002351 0.000775 -0.000175 0.000044 0.003035 -0.000775 13 H -0.002315 -0.000414 0.000157 -0.000211 0.001103 0.000642 14 H -0.000065 0.000384 -0.000348 0.000271 0.000729 -0.000143 15 O 0.050588 0.009806 0.003233 -0.000660 -0.310021 0.003559 16 O 0.004638 -0.004170 0.003031 -0.001146 -0.106758 0.015635 17 H -0.004480 -0.001072 0.000017 0.000251 0.013631 0.006351 18 H 0.026593 -0.002584 0.005198 -0.003620 -0.033703 -0.024534 19 O -0.009716 -0.000803 0.005057 0.009020 0.042346 -0.011695 20 O 0.020086 0.000086 0.026468 -0.003307 -0.216464 0.092985 7 8 9 10 11 12 1 C -0.177284 -0.012133 0.015839 -0.035532 0.001465 0.002351 2 H -0.034221 0.006591 -0.000125 -0.027532 0.005768 0.000775 3 H -0.047253 0.005354 0.004104 -0.005512 -0.001790 -0.000175 4 H -0.014255 0.007170 0.000919 0.001113 0.000535 0.000044 5 C -0.192791 -0.041775 -0.011799 -0.078472 -0.002966 0.003035 6 H -0.000093 0.011990 -0.005061 0.003725 -0.001483 -0.000775 7 C 6.001088 -0.138550 0.000535 -0.092569 0.031758 -0.008774 8 C -0.138550 5.858858 0.371319 0.452056 -0.062724 -0.000790 9 H 0.000535 0.371319 0.400577 -0.047395 -0.031045 0.003486 10 H -0.092569 0.452056 -0.047395 0.657570 -0.080011 -0.019203 11 C 0.031758 -0.062724 -0.031045 -0.080011 6.028974 0.391738 12 H -0.008774 -0.000790 0.003486 -0.019203 0.391738 0.355150 13 H 0.013444 -0.048103 -0.007435 -0.002893 0.431344 -0.022182 14 H -0.015355 0.022211 -0.006870 0.005794 0.382167 0.008381 15 O -0.007631 0.049455 0.010491 0.016406 -0.000228 -0.000666 16 O -0.031369 0.014495 0.004774 -0.003283 0.004341 0.000666 17 H 0.016146 -0.005557 0.000412 -0.000327 -0.000294 0.000031 18 H 0.255636 -0.102058 -0.000194 0.009660 -0.019505 -0.002060 19 O -0.198488 0.091763 0.005297 0.014024 0.014007 0.002984 20 O -0.011953 -0.017712 -0.002163 -0.005047 -0.006472 -0.000946 13 14 15 16 17 18 1 C -0.002315 -0.000065 0.050588 0.004638 -0.004480 0.026593 2 H -0.000414 0.000384 0.009806 -0.004170 -0.001072 -0.002584 3 H 0.000157 -0.000348 0.003233 0.003031 0.000017 0.005198 4 H -0.000211 0.000271 -0.000660 -0.001146 0.000251 -0.003620 5 C 0.001103 0.000729 -0.310021 -0.106758 0.013631 -0.033703 6 H 0.000642 -0.000143 0.003559 0.015635 0.006351 -0.024534 7 C 0.013444 -0.015355 -0.007631 -0.031369 0.016146 0.255636 8 C -0.048103 0.022211 0.049455 0.014495 -0.005557 -0.102058 9 H -0.007435 -0.006870 0.010491 0.004774 0.000412 -0.000194 10 H -0.002893 0.005794 0.016406 -0.003283 -0.000327 0.009660 11 C 0.431344 0.382167 -0.000228 0.004341 -0.000294 -0.019505 12 H -0.022182 0.008381 -0.000666 0.000666 0.000031 -0.002060 13 H 0.398675 -0.005309 -0.000021 -0.000196 -0.000011 -0.003152 14 H -0.005309 0.353797 0.000504 0.001131 -0.000337 -0.009273 15 O -0.000021 0.000504 8.775462 -0.135588 0.016078 -0.005256 16 O -0.000196 0.001131 -0.135588 8.400839 0.168402 -0.059015 17 H -0.000011 -0.000337 0.016078 0.168402 0.625028 0.003758 18 H -0.003152 -0.009273 -0.005256 -0.059015 0.003758 0.628104 19 O -0.000723 -0.006611 0.003463 0.008972 -0.001617 -0.052494 20 O 0.000021 0.000024 0.025194 -0.007110 -0.001102 0.028759 19 20 1 C -0.009716 0.020086 2 H -0.000803 0.000086 3 H 0.005057 0.026468 4 H 0.009020 -0.003307 5 C 0.042346 -0.216464 6 H -0.011695 0.092985 7 C -0.198488 -0.011953 8 C 0.091763 -0.017712 9 H 0.005297 -0.002163 10 H 0.014024 -0.005047 11 C 0.014007 -0.006472 12 H 0.002984 -0.000946 13 H -0.000723 0.000021 14 H -0.006611 0.000024 15 O 0.003463 0.025194 16 O 0.008972 -0.007110 17 H -0.001617 -0.001102 18 H -0.052494 0.028759 19 O 8.760614 -0.172041 20 O -0.172041 8.789907 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000137 0.001664 0.003926 0.003926 -0.095297 0.010098 2 H 0.001664 0.012382 -0.001353 0.001022 0.000920 -0.001259 3 H 0.003926 -0.001353 0.003749 0.001757 -0.017727 0.002773 4 H 0.003926 0.001022 0.001757 0.001516 0.000851 0.001873 5 C -0.095297 0.000920 -0.017727 0.000851 0.924218 -0.001814 6 H 0.010098 -0.001259 0.002773 0.001873 -0.001814 -0.087039 7 C 0.018793 0.001008 0.001478 -0.002537 -0.007879 0.020180 8 C -0.004011 -0.000496 -0.000626 0.000762 -0.000293 -0.004685 9 H -0.001664 0.000915 -0.000706 -0.000033 0.004030 -0.000572 10 H 0.000404 0.000411 0.000443 -0.000144 -0.001898 -0.001362 11 C -0.000282 0.000032 0.000182 -0.000047 0.001220 -0.000312 12 H 0.000166 -0.000003 -0.000021 -0.000002 -0.000971 0.000196 13 H 0.000143 0.000067 -0.000043 0.000007 -0.000194 0.000038 14 H 0.000023 -0.000027 0.000039 -0.000001 -0.000108 -0.000124 15 O 0.016947 0.000641 0.002050 -0.000112 -0.102976 -0.000643 16 O 0.002743 0.000170 -0.000056 -0.000111 -0.019679 0.003081 17 H -0.000640 -0.000044 0.000046 0.000003 0.005749 -0.000533 18 H 0.001224 0.000193 0.000270 -0.000054 -0.009178 -0.001727 19 O -0.004070 0.000494 -0.002353 -0.000239 0.007501 0.002031 20 O 0.016151 -0.000498 0.005138 0.000309 -0.135087 -0.036940 7 8 9 10 11 12 1 C 0.018793 -0.004011 -0.001664 0.000404 -0.000282 0.000166 2 H 0.001008 -0.000496 0.000915 0.000411 0.000032 -0.000003 3 H 0.001478 -0.000626 -0.000706 0.000443 0.000182 -0.000021 4 H -0.002537 0.000762 -0.000033 -0.000144 -0.000047 -0.000002 5 C -0.007879 -0.000293 0.004030 -0.001898 0.001220 -0.000971 6 H 0.020180 -0.004685 -0.000572 -0.001362 -0.000312 0.000196 7 C -0.016042 0.014719 0.003086 0.009023 -0.000749 -0.002411 8 C 0.014719 0.013657 -0.004464 -0.004855 0.000702 0.001350 9 H 0.003086 -0.004464 0.008222 -0.000849 -0.000344 -0.000586 10 H 0.009023 -0.004855 -0.000849 -0.003259 -0.001143 0.000687 11 C -0.000749 0.000702 -0.000344 -0.001143 0.009315 -0.001628 12 H -0.002411 0.001350 -0.000586 0.000687 -0.001628 0.000408 13 H -0.002052 0.001820 -0.001138 0.000040 0.001113 0.000374 14 H 0.000761 -0.001117 -0.000145 -0.000191 0.000019 -0.000047 15 O 0.002045 -0.001918 0.000163 -0.000098 -0.000166 0.000050 16 O 0.000680 -0.000003 -0.001543 0.000192 0.000041 0.000042 17 H 0.000301 -0.000111 0.000153 -0.000081 0.000008 0.000000 18 H -0.005630 -0.003060 -0.002808 0.000012 0.000079 0.000797 19 O 0.002946 -0.002826 -0.000927 -0.000407 -0.001002 0.001896 20 O 0.001260 0.001859 -0.001189 0.001540 0.000543 -0.000056 13 14 15 16 17 18 1 C 0.000143 0.000023 0.016947 0.002743 -0.000640 0.001224 2 H 0.000067 -0.000027 0.000641 0.000170 -0.000044 0.000193 3 H -0.000043 0.000039 0.002050 -0.000056 0.000046 0.000270 4 H 0.000007 -0.000001 -0.000112 -0.000111 0.000003 -0.000054 5 C -0.000194 -0.000108 -0.102976 -0.019679 0.005749 -0.009178 6 H 0.000038 -0.000124 -0.000643 0.003081 -0.000533 -0.001727 7 C -0.002052 0.000761 0.002045 0.000680 0.000301 -0.005630 8 C 0.001820 -0.001117 -0.001918 -0.000003 -0.000111 -0.003060 9 H -0.001138 -0.000145 0.000163 -0.001543 0.000153 -0.002808 10 H 0.000040 -0.000191 -0.000098 0.000192 -0.000081 0.000012 11 C 0.001113 0.000019 -0.000166 0.000041 0.000008 0.000079 12 H 0.000374 -0.000047 0.000050 0.000042 0.000000 0.000797 13 H 0.000153 0.000080 -0.000007 0.000015 0.000000 -0.000104 14 H 0.000080 0.000548 -0.000081 0.000096 -0.000016 0.000357 15 O -0.000007 -0.000081 0.175643 -0.005116 -0.000876 0.000514 16 O 0.000015 0.000096 -0.005116 0.011234 -0.001719 0.001713 17 H 0.000000 -0.000016 -0.000876 -0.001719 0.001840 -0.000314 18 H -0.000104 0.000357 0.000514 0.001713 -0.000314 0.008584 19 O 0.000460 -0.000143 -0.001352 0.000197 -0.000010 -0.002195 20 O -0.000017 0.000112 0.014503 0.002930 -0.000857 0.009324 19 20 1 C -0.004070 0.016151 2 H 0.000494 -0.000498 3 H -0.002353 0.005138 4 H -0.000239 0.000309 5 C 0.007501 -0.135087 6 H 0.002031 -0.036940 7 C 0.002946 0.001260 8 C -0.002826 0.001859 9 H -0.000927 -0.001189 10 H -0.000407 0.001540 11 C -0.001002 0.000543 12 H 0.001896 -0.000056 13 H 0.000460 -0.000017 14 H -0.000143 0.000112 15 O -0.001352 0.014503 16 O 0.000197 0.002930 17 H -0.000010 -0.000857 18 H -0.002195 0.009324 19 O 0.045022 -0.027437 20 O -0.027437 0.534765 Mulliken charges and spin densities: 1 2 1 C -0.954785 -0.029620 2 H 0.282222 0.016241 3 H 0.309286 -0.001035 4 H 0.178382 0.008745 5 C 0.584281 0.551388 6 H 0.461481 -0.096741 7 C 0.651980 0.038982 8 C -0.461859 0.006403 9 H 0.294333 -0.000400 10 H 0.237426 -0.001534 11 C -1.085577 0.007582 12 H 0.286930 0.000239 13 H 0.247580 0.000756 14 H 0.268918 0.000035 15 O -0.504168 0.099214 16 O -0.278290 -0.005092 17 H 0.164691 0.002900 18 H 0.359741 -0.002001 19 O -0.503359 0.017588 20 O -0.539212 0.386352 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.184895 -0.005669 5 C 0.584281 0.551388 7 C 1.011721 0.036981 8 C 0.069901 0.004468 11 C -0.282149 0.008611 15 O -0.504168 0.099214 16 O -0.113599 -0.002192 19 O -0.503359 0.017588 20 O -0.077732 0.289611 APT charges: 1 1 C -2.195915 2 H 0.637006 3 H 0.554275 4 H 0.685922 5 C 0.478620 6 H 0.639093 7 C -0.240764 8 C -0.717918 9 H 0.530049 10 H 0.542355 11 C -2.472364 12 H 0.563286 13 H 0.968005 14 H 0.544496 15 O -0.333954 16 O -0.776016 17 H 0.769483 18 H 0.665820 19 O -0.262869 20 O -0.578609 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.318713 5 C 0.478620 7 C 0.425056 8 C 0.354487 11 C -0.396577 15 O -0.333954 16 O -0.006533 19 O -0.262869 20 O 0.060484 Electronic spatial extent (au): = 1350.1063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3914 Y= -2.2857 Z= 1.5597 Tot= 3.0973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0426 YY= -62.5265 ZZ= -52.8981 XY= -2.2546 XZ= 3.0164 YZ= 3.8328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1131 YY= -8.3708 ZZ= 1.2577 XY= -2.2546 XZ= 3.0164 YZ= 3.8328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.9972 YYY= -8.2546 ZZZ= -5.0445 XYY= -3.0059 XXY= -3.9587 XXZ= -14.7724 XZZ= -10.9031 YZZ= -2.7970 YYZ= 3.9547 XYZ= -4.6824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.0786 YYYY= -460.5744 ZZZZ= -359.2848 XXXY= 35.0581 XXXZ= 59.1303 YYYX= 14.0258 YYYZ= 6.4184 ZZZX= 14.9967 ZZZY= 7.5977 XXYY= -218.9510 XXZZ= -187.3943 YYZZ= -134.4443 XXYZ= 13.6023 YYXZ= 4.9614 ZZXY= 10.4572 N-N= 5.052927697532D+02 E-N=-2.177302418458D+03 KE= 4.946231397465D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.120 4.399 97.801 0.869 -5.078 96.172 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00639 -7.18745 -2.56466 -2.39747 2 H(1) 0.01343 60.03785 21.42300 20.02647 3 H(1) 0.00129 5.78824 2.06539 1.93075 4 H(1) 0.00388 17.34064 6.18757 5.78421 5 C(13) 0.05777 64.94801 23.17506 21.66432 6 H(1) -0.01804 -80.65381 -28.77929 -26.90322 7 C(13) -0.01438 -16.16607 -5.76846 -5.39242 8 C(13) 0.00584 6.57010 2.34438 2.19155 9 H(1) 0.00040 1.78705 0.63766 0.59609 10 H(1) -0.00024 -1.05700 -0.37716 -0.35258 11 C(13) 0.00280 3.14523 1.12230 1.04913 12 H(1) -0.00010 -0.46742 -0.16679 -0.15591 13 H(1) 0.00046 2.06699 0.73755 0.68947 14 H(1) -0.00001 -0.02366 -0.00844 -0.00789 15 O(17) 0.02129 -12.90882 -4.60619 -4.30592 16 O(17) 0.02215 -13.42652 -4.79092 -4.47861 17 H(1) 0.00094 4.22280 1.50680 1.40857 18 H(1) -0.00055 -2.48048 -0.88510 -0.82740 19 O(17) 0.04009 -24.30402 -8.67228 -8.10695 20 O(17) 0.03408 -20.66181 -7.37265 -6.89204 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010667 -0.008505 0.019173 2 Atom -0.005506 -0.003032 0.008538 3 Atom -0.005812 -0.002271 0.008083 4 Atom -0.002588 -0.004963 0.007551 5 Atom -0.110980 0.239853 -0.128873 6 Atom -0.054874 0.061962 -0.007089 7 Atom 0.051761 -0.023237 -0.028524 8 Atom 0.015700 -0.008129 -0.007571 9 Atom 0.001083 0.002697 -0.003780 10 Atom 0.003840 -0.003698 -0.000142 11 Atom 0.009770 -0.005163 -0.004607 12 Atom 0.003329 -0.001033 -0.002295 13 Atom 0.001664 -0.000668 -0.000996 14 Atom 0.001230 -0.000488 -0.000742 15 Atom -0.048620 0.344788 -0.296168 16 Atom 0.002773 -0.018618 0.015845 17 Atom -0.000325 -0.002323 0.002649 18 Atom -0.002233 -0.000568 0.002801 19 Atom -0.039780 -0.090764 0.130543 20 Atom 0.254854 -0.396346 0.141492 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001083 0.001184 -0.005258 2 Atom -0.000601 0.001466 -0.002839 3 Atom 0.002438 0.004255 0.006663 4 Atom -0.001308 -0.008398 0.003309 5 Atom -0.361558 0.213249 -0.340182 6 Atom 0.056460 -0.043143 -0.121108 7 Atom 0.030517 -0.032733 -0.017797 8 Atom -0.011036 0.012682 -0.005458 9 Atom -0.005172 0.001298 -0.003072 10 Atom -0.001521 0.004383 -0.000762 11 Atom -0.002124 -0.004404 0.000046 12 Atom -0.000925 -0.000463 -0.000519 13 Atom -0.001513 0.000380 -0.000690 14 Atom -0.002066 -0.001367 0.000999 15 Atom -0.441586 0.050644 -0.076678 16 Atom -0.000356 0.026171 -0.043585 17 Atom 0.004109 0.005159 0.002724 18 Atom -0.004086 -0.007602 0.005229 19 Atom -0.010719 -0.182216 0.059966 20 Atom 0.721655 -1.067639 -0.701219 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0112 -1.497 -0.534 -0.499 0.8919 0.4501 0.0432 1 C(13) Bbb -0.0090 -1.213 -0.433 -0.405 -0.4500 0.8743 0.1818 Bcc 0.0202 2.710 0.967 0.904 0.0441 -0.1816 0.9824 Baa -0.0057 -3.042 -1.086 -1.015 0.9868 0.1446 -0.0727 2 H(1) Bbb -0.0037 -1.952 -0.697 -0.651 -0.1236 0.9631 0.2391 Bcc 0.0094 4.995 1.782 1.666 0.1046 -0.2269 0.9683 Baa -0.0072 -3.824 -1.365 -1.276 0.9500 -0.2770 -0.1440 3 H(1) Bbb -0.0055 -2.921 -1.042 -0.974 0.1781 0.8598 -0.4785 Bcc 0.0126 6.745 2.407 2.250 0.2564 0.4289 0.8662 Baa -0.0075 -3.978 -1.419 -1.327 0.8196 -0.2525 0.5143 4 H(1) Bbb -0.0055 -2.950 -1.052 -0.984 0.3155 0.9482 -0.0373 Bcc 0.0130 6.928 2.472 2.311 -0.4783 0.1928 0.8568 Baa -0.3374 -45.280 -16.157 -15.104 0.8526 0.5222 -0.0201 5 C(13) Bbb -0.3310 -44.422 -15.851 -14.818 -0.2196 0.3930 0.8929 Bcc 0.6685 89.702 32.008 29.922 -0.4741 0.7569 -0.4497 Baa -0.0985 -52.557 -18.754 -17.531 0.0179 0.5983 0.8011 6 H(1) Bbb -0.0768 -40.977 -14.622 -13.669 0.9553 -0.2466 0.1628 Bcc 0.1753 93.534 33.375 31.200 0.2950 0.7624 -0.5760 Baa -0.0444 -5.963 -2.128 -1.989 0.1137 0.5377 0.8354 7 C(13) Bbb -0.0312 -4.189 -1.495 -1.397 -0.4572 0.7749 -0.4366 Bcc 0.0757 10.152 3.622 3.386 0.8821 0.3323 -0.3339 Baa -0.0135 -1.806 -0.645 -0.603 -0.1871 0.4864 0.8535 8 C(13) Bbb -0.0123 -1.648 -0.588 -0.550 0.4775 0.8043 -0.3537 Bcc 0.0257 3.454 1.233 1.152 0.8585 -0.3414 0.3827 Baa -0.0052 -2.756 -0.983 -0.919 0.2166 0.4757 0.8525 9 H(1) Bbb -0.0028 -1.507 -0.538 -0.503 0.7626 0.4628 -0.4520 Bcc 0.0080 4.263 1.521 1.422 -0.6095 0.7480 -0.2625 Baa -0.0040 -2.133 -0.761 -0.712 0.2228 0.9730 -0.0608 10 H(1) Bbb -0.0029 -1.565 -0.559 -0.522 -0.5083 0.1692 0.8444 Bcc 0.0069 3.699 1.320 1.234 0.8318 -0.1572 0.5323 Baa -0.0062 -0.833 -0.297 -0.278 0.2888 0.5549 0.7802 11 C(13) Bbb -0.0051 -0.680 -0.243 -0.227 -0.0504 0.8226 -0.5664 Bcc 0.0113 1.512 0.540 0.504 0.9561 -0.1243 -0.2655 Baa -0.0026 -1.377 -0.491 -0.459 0.1318 0.3852 0.9134 12 H(1) Bbb -0.0010 -0.511 -0.182 -0.170 0.1514 0.9028 -0.4025 Bcc 0.0035 1.888 0.674 0.630 0.9796 -0.1914 -0.0607 Baa -0.0017 -0.924 -0.330 -0.308 0.2776 0.7682 0.5768 13 H(1) Bbb -0.0008 -0.425 -0.151 -0.142 -0.4015 -0.4527 0.7961 Bcc 0.0025 1.349 0.481 0.450 0.8728 -0.4526 0.1828 Baa -0.0019 -1.001 -0.357 -0.334 0.5038 0.8520 -0.1428 14 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.4018 -0.0848 0.9118 Bcc 0.0033 1.768 0.631 0.590 0.7647 -0.5167 -0.3850 Baa -0.3353 24.266 8.659 8.094 0.8397 0.5425 -0.0236 15 O(17) Bbb -0.3052 22.082 7.879 7.366 -0.0332 0.0948 0.9949 Bcc 0.6405 -46.347 -16.538 -15.460 -0.5420 0.8347 -0.0976 Baa -0.0524 3.791 1.353 1.265 -0.2751 0.7589 0.5903 16 O(17) Bbb -0.0026 0.188 0.067 0.063 0.8750 0.4521 -0.1733 Bcc 0.0550 -3.979 -1.420 -1.327 0.3984 -0.4688 0.7884 Baa -0.0058 -3.089 -1.102 -1.030 0.7095 -0.6704 -0.2174 17 H(1) Bbb -0.0028 -1.476 -0.527 -0.492 -0.3830 -0.6257 0.6796 Bcc 0.0086 4.565 1.629 1.523 0.5916 0.3989 0.7007 Baa -0.0077 -4.128 -1.473 -1.377 0.8228 0.0565 0.5655 18 H(1) Bbb -0.0041 -2.187 -0.780 -0.730 0.2264 0.8801 -0.4174 Bcc 0.0118 6.316 2.254 2.107 -0.5212 0.4715 0.7113 Baa -0.1639 11.863 4.233 3.957 0.7699 -0.3332 0.5442 19 O(17) Bbb -0.0918 6.640 2.369 2.215 0.3667 0.9290 0.0500 Bcc 0.2557 -18.503 -6.602 -6.172 -0.5223 0.1611 0.8374 Baa -0.8816 63.790 22.762 21.278 0.2845 0.6260 0.7260 20 O(17) Bbb -0.8594 62.186 22.190 20.743 0.6999 -0.6532 0.2890 Bcc 1.7410 -125.976 -44.951 -42.021 0.6551 0.4259 -0.6240 --------------------------------------------------------------------------------- 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 0.000219917 0.000760510 -0.000928226 2 1 -0.000732774 0.002462470 -0.003431898 3 1 -0.001903723 -0.002986059 -0.001151805 4 1 0.003676637 -0.001062478 -0.001530650 5 6 -0.000466477 -0.009269987 0.001541928 6 1 0.007381739 0.007407161 -0.006168451 7 6 0.000791475 0.009051729 -0.000099885 8 6 -0.000881166 -0.000127542 -0.000498618 9 1 0.001086479 0.003709618 -0.001104267 10 1 -0.000883928 -0.001353417 -0.003262225 11 6 -0.000833128 0.000061109 0.000260656 12 1 -0.001970594 -0.003288142 0.001012977 13 1 -0.003101335 0.002131994 -0.002123284 14 1 -0.000036356 0.002104033 0.003499234 15 8 0.005180393 0.002789795 -0.014623204 16 8 -0.010133379 0.007043072 0.014499031 17 1 0.011542178 -0.001824831 0.002740989 18 1 0.000310583 0.000887151 0.002683965 19 8 -0.014016266 -0.003584248 -0.004401519 20 8 0.004769723 -0.014911936 0.013085254 ------------------------------------------------------------------- Cartesian Forces: Max 0.014911936 RMS 0.005567248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018020897 RMS 0.003768024 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 --- -0.08864 0.00114 0.00181 0.00203 0.00263 Eigenvalues --- 0.00442 0.00970 0.01204 0.02668 0.02836 Eigenvalues --- 0.03177 0.03595 0.03797 0.04277 0.04413 Eigenvalues --- 0.04515 0.04533 0.04904 0.05842 0.06838 Eigenvalues --- 0.07229 0.10064 0.10427 0.10872 0.12061 Eigenvalues --- 0.12122 0.12378 0.13626 0.13921 0.14448 Eigenvalues --- 0.15938 0.16586 0.17316 0.19394 0.19981 Eigenvalues --- 0.23629 0.25071 0.26652 0.27597 0.28371 Eigenvalues --- 0.29023 0.29899 0.31578 0.32294 0.32507 Eigenvalues --- 0.32706 0.32967 0.33122 0.33411 0.33554 Eigenvalues --- 0.33708 0.33962 0.43816 0.48458 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72396 0.61608 0.14249 -0.10678 0.07986 R6 D5 A13 A35 D2 1 -0.06962 -0.06780 0.06723 0.06496 -0.06428 RFO step: Lambda0=6.315984963D-04 Lambda=-4.80935697D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03697289 RMS(Int)= 0.00211835 Iteration 2 RMS(Cart)= 0.00208701 RMS(Int)= 0.00002713 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00002684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07608 -0.00411 0.00000 -0.01199 -0.01199 2.06409 R2 2.06720 -0.00367 0.00000 -0.01081 -0.01081 2.05639 R3 2.06860 -0.00408 0.00000 -0.01201 -0.01201 2.05659 R4 2.85247 -0.00708 0.00000 -0.01879 -0.01879 2.83368 R5 2.58461 -0.00154 0.00000 -0.07625 -0.07624 2.50837 R6 2.94623 -0.00907 0.00000 -0.01588 -0.01581 2.93041 R7 2.60986 -0.01065 0.00000 -0.01797 -0.01797 2.59189 R8 2.34873 -0.01234 0.00000 0.03058 0.03054 2.37927 R9 2.88220 -0.00736 0.00000 -0.02204 -0.02204 2.86016 R10 2.06990 -0.00282 0.00000 -0.00704 -0.00704 2.06286 R11 2.70752 -0.01059 0.00000 -0.03411 -0.03412 2.67341 R12 2.07600 -0.00400 0.00000 -0.01168 -0.01168 2.06432 R13 2.07258 -0.00360 0.00000 -0.01033 -0.01033 2.06225 R14 2.90144 -0.00654 0.00000 -0.02095 -0.02095 2.88049 R15 2.06883 -0.00393 0.00000 -0.01096 -0.01096 2.05787 R16 2.07121 -0.00431 0.00000 -0.01265 -0.01265 2.05856 R17 2.07272 -0.00405 0.00000 -0.01161 -0.01161 2.06111 R18 2.75904 -0.01802 0.00000 -0.07490 -0.07490 2.68414 R19 1.84345 -0.01199 0.00000 -0.02457 -0.02457 1.81888 R20 2.70070 -0.01388 0.00000 -0.07087 -0.07091 2.62979 A1 1.89607 0.00083 0.00000 0.00169 0.00168 1.89775 A2 1.88800 0.00103 0.00000 0.00495 0.00494 1.89293 A3 1.94731 -0.00155 0.00000 -0.00911 -0.00913 1.93818 A4 1.89968 0.00061 0.00000 0.00378 0.00378 1.90346 A5 1.90149 -0.00051 0.00000 -0.00018 -0.00019 1.90130 A6 1.93046 -0.00032 0.00000 -0.00078 -0.00079 1.92968 A7 1.90718 0.00043 0.00000 0.00162 0.00161 1.90879 A8 2.07076 -0.00070 0.00000 -0.01851 -0.01851 2.05225 A9 1.87993 0.00018 0.00000 0.00656 0.00656 1.88649 A10 1.50421 -0.00148 0.00000 0.00637 0.00645 1.51066 A11 2.02037 0.00043 0.00000 -0.00092 -0.00096 2.01941 A12 2.05658 0.00092 0.00000 0.00431 0.00426 2.06084 A13 2.34058 -0.00243 0.00000 -0.01502 -0.01503 2.32556 A14 2.03916 -0.00224 0.00000 -0.01020 -0.01024 2.02892 A15 1.87933 0.00077 0.00000 0.00104 0.00104 1.88037 A16 1.77445 0.00041 0.00000 -0.00594 -0.00586 1.76859 A17 1.94166 0.00064 0.00000 0.00061 0.00057 1.94223 A18 1.90865 0.00068 0.00000 0.00803 0.00797 1.91662 A19 1.91154 -0.00022 0.00000 0.00698 0.00694 1.91847 A20 1.87528 0.00030 0.00000 -0.00062 -0.00061 1.87466 A21 1.90925 0.00010 0.00000 -0.00298 -0.00298 1.90627 A22 1.96990 -0.00155 0.00000 -0.00441 -0.00441 1.96550 A23 1.86852 -0.00012 0.00000 0.00059 0.00058 1.86910 A24 1.91643 0.00061 0.00000 0.00415 0.00414 1.92058 A25 1.92122 0.00072 0.00000 0.00341 0.00340 1.92462 A26 1.93989 -0.00057 0.00000 -0.00350 -0.00350 1.93639 A27 1.92925 -0.00018 0.00000 0.00373 0.00373 1.93298 A28 1.93940 -0.00061 0.00000 -0.00384 -0.00384 1.93556 A29 1.88727 0.00046 0.00000 0.00122 0.00123 1.88849 A30 1.88401 0.00049 0.00000 0.00037 0.00035 1.88436 A31 1.88193 0.00049 0.00000 0.00223 0.00223 1.88417 A32 1.93114 -0.00318 0.00000 0.00352 0.00352 1.93466 A33 1.73794 -0.00069 0.00000 0.02442 0.02442 1.76235 A34 1.81516 0.00037 0.00000 0.00411 0.00402 1.81919 A35 1.62158 0.00267 0.00000 0.00415 0.00404 1.62562 D1 -2.94864 0.00104 0.00000 0.00443 0.00441 -2.94423 D2 -1.26693 -0.00080 0.00000 0.00547 0.00548 -1.26144 D3 1.12651 0.00010 0.00000 0.00011 0.00011 1.12662 D4 -0.85534 0.00077 0.00000 0.00073 0.00072 -0.85462 D5 0.82638 -0.00107 0.00000 0.00177 0.00179 0.82817 D6 -3.06337 -0.00017 0.00000 -0.00359 -0.00359 -3.06695 D7 1.23205 0.00099 0.00000 0.00480 0.00478 1.23683 D8 2.91376 -0.00084 0.00000 0.00583 0.00585 2.91961 D9 -0.97598 0.00006 0.00000 0.00048 0.00047 -0.97551 D10 1.79084 -0.00096 0.00000 -0.01159 -0.01160 1.77924 D11 -0.28708 0.00027 0.00000 0.00564 0.00559 -0.28148 D12 -2.36697 -0.00008 0.00000 -0.00233 -0.00236 -2.36933 D13 0.76082 0.00024 0.00000 -0.00134 -0.00131 0.75951 D14 2.95962 0.00006 0.00000 -0.00739 -0.00739 2.95223 D15 -1.31495 0.00028 0.00000 -0.00188 -0.00189 -1.31684 D16 2.67908 -0.00018 0.00000 0.00171 0.00169 2.68077 D17 -1.40530 -0.00037 0.00000 -0.00434 -0.00438 -1.40969 D18 0.60332 -0.00015 0.00000 0.00117 0.00111 0.60443 D19 -1.55832 -0.00034 0.00000 0.00507 0.00509 -1.55324 D20 0.64047 -0.00053 0.00000 -0.00098 -0.00098 0.63949 D21 2.64909 -0.00031 0.00000 0.00453 0.00451 2.65360 D22 3.08374 0.00052 0.00000 0.01253 0.01254 3.09628 D23 0.94388 -0.00047 0.00000 0.00595 0.00598 0.94986 D24 -0.79898 0.00062 0.00000 -0.00409 -0.00413 -0.80311 D25 -0.18529 -0.00047 0.00000 -0.00969 -0.00972 -0.19501 D26 0.96685 0.00007 0.00000 -0.00591 -0.00591 0.96094 D27 -1.05576 0.00000 0.00000 -0.00472 -0.00472 -1.06048 D28 3.08211 0.00007 0.00000 -0.00389 -0.00389 3.07821 D29 -1.20058 0.00028 0.00000 0.00042 0.00042 -1.20016 D30 3.05999 0.00020 0.00000 0.00161 0.00161 3.06161 D31 0.91468 0.00028 0.00000 0.00244 0.00244 0.91712 D32 2.96886 -0.00031 0.00000 -0.01406 -0.01406 2.95480 D33 0.94625 -0.00038 0.00000 -0.01288 -0.01287 0.93338 D34 -1.19907 -0.00031 0.00000 -0.01204 -0.01204 -1.21111 D35 -0.83033 -0.00091 0.00000 -0.00752 -0.00757 -0.83790 D36 -2.99687 0.00114 0.00000 0.00382 0.00383 -2.99304 D37 1.15439 0.00006 0.00000 -0.00653 -0.00658 1.14781 D38 1.07603 -0.00016 0.00000 -0.00460 -0.00459 1.07144 D39 -3.11131 -0.00008 0.00000 -0.00288 -0.00288 -3.11419 D40 -1.02249 0.00001 0.00000 -0.00013 -0.00014 -1.02262 D41 -3.11543 -0.00038 0.00000 -0.00541 -0.00541 -3.12084 D42 -1.01959 -0.00030 0.00000 -0.00369 -0.00370 -1.02329 D43 1.06924 -0.00021 0.00000 -0.00094 -0.00095 1.06828 D44 -1.06261 0.00027 0.00000 -0.00015 -0.00014 -1.06275 D45 1.03324 0.00035 0.00000 0.00156 0.00157 1.03481 D46 3.12206 0.00044 0.00000 0.00431 0.00432 3.12638 D47 -2.08458 0.00087 0.00000 0.16061 0.16061 -1.92397 D48 0.60567 0.00106 0.00000 0.01138 0.01136 0.61703 Item Value Threshold Converged? Maximum Force 0.018021 0.000450 NO RMS Force 0.003768 0.000300 NO Maximum Displacement 0.208586 0.001800 NO RMS Displacement 0.037015 0.001200 NO Predicted change in Energy=-2.193148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970676 0.488914 1.851403 2 1 0 -0.635178 -0.329279 2.492541 3 1 0 -0.324301 1.348878 2.015214 4 1 0 -1.988980 0.751142 2.131922 5 6 0 -0.906424 0.100466 0.404497 6 1 0 -1.081779 1.179072 -0.349010 7 6 0 0.496186 -0.012077 -0.247201 8 6 0 1.560202 -0.711681 0.570849 9 1 0 1.172432 -1.697730 0.836671 10 1 0 1.713736 -0.165432 1.503035 11 6 0 2.878441 -0.854103 -0.181097 12 1 0 3.289075 0.121936 -0.435273 13 1 0 3.612467 -1.385042 0.423866 14 1 0 2.739441 -1.412296 -1.107763 15 8 0 -1.798127 -0.920975 0.197802 16 8 0 -1.828411 -1.296167 -1.171800 17 1 0 -2.700522 -0.980455 -1.429048 18 1 0 0.372372 -0.484683 -1.223389 19 8 0 0.836645 1.351200 -0.411384 20 8 0 -0.292703 1.918059 -0.994361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092271 0.000000 3 H 1.088197 1.772201 0.000000 4 H 1.088300 1.769219 1.772587 0.000000 5 C 1.499519 2.148996 2.119389 2.139931 0.000000 6 H 2.308783 3.247920 2.488405 2.676034 1.327371 7 C 2.608988 2.981072 2.764764 3.524029 1.550707 8 C 3.080031 2.942588 3.143795 4.144092 2.602211 9 H 3.225524 2.807493 3.593187 4.203472 2.782432 10 H 2.784887 2.554087 2.590185 3.865969 2.853546 11 C 4.555266 4.446268 4.464803 5.623047 3.947065 12 H 4.848612 4.916854 4.535060 5.902903 4.278772 13 H 5.153133 4.841130 5.050233 6.233534 4.756836 14 H 5.112361 5.052046 5.173354 6.126499 4.227022 15 O 2.325265 2.639769 3.259966 2.563829 1.371568 16 O 3.614136 3.973169 4.406321 3.889965 2.298990 17 H 3.989081 4.479792 4.789067 4.023086 2.783714 18 H 3.493711 3.853238 3.786271 4.285016 2.151217 19 O 3.021614 3.663748 2.690015 3.848718 2.295275 20 O 3.255837 4.162487 3.063088 3.743354 2.374258 6 7 8 9 10 6 H 0.000000 7 C 1.979690 0.000000 8 C 3.376559 1.513533 0.000000 9 H 3.842303 2.115068 1.092392 0.000000 10 H 3.612847 2.137585 1.091297 1.756413 0.000000 11 C 4.454810 2.527551 1.524290 2.158246 2.160348 12 H 4.497704 2.802420 2.167072 3.067443 2.514222 13 H 5.404439 3.470817 2.164904 2.494385 2.501446 14 H 4.678955 2.780894 2.167765 2.513526 3.069692 15 O 2.285247 2.507588 3.385461 3.136196 3.821996 16 O 2.713163 2.812031 3.855016 3.633217 4.580404 17 H 2.906952 3.543086 4.714404 4.543978 5.361627 18 H 2.376379 1.091617 2.163737 2.520997 3.055251 19 O 1.927140 1.414706 2.396622 3.311551 2.595084 20 O 1.259056 2.214953 3.577523 4.309667 3.821481 11 12 13 14 15 11 C 0.000000 12 H 1.088980 0.000000 13 H 1.089345 1.764564 0.000000 14 H 1.090693 1.763011 1.763181 0.000000 15 O 4.692369 5.231450 5.435163 4.747149 0.000000 16 O 4.830255 5.361170 5.670732 4.569776 1.420386 17 H 5.718231 6.170748 6.591723 5.466526 1.861315 18 H 2.739201 3.081601 3.744637 2.544965 2.630818 19 O 3.014187 2.743369 3.986208 3.426731 3.532125 20 O 4.289805 4.045710 5.307748 4.505332 3.427487 16 17 18 19 20 16 O 0.000000 17 H 0.962512 0.000000 18 H 2.346191 3.119418 0.000000 19 O 3.832663 4.357041 2.060428 0.000000 20 O 3.566670 3.793143 2.503587 1.391624 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 -0.960836 0.450563 1.864351 2 1 0 -0.629029 -0.387504 2.481284 3 1 0 -0.308514 1.301422 2.050594 4 1 0 -1.976722 0.711276 2.154872 5 6 0 -0.902706 0.102654 0.406909 6 1 0 -1.072971 1.203170 -0.315439 7 6 0 0.497517 -0.000428 -0.251453 8 6 0 1.559032 -0.729594 0.543711 9 1 0 1.165565 -1.720248 0.782685 10 1 0 1.718416 -0.210831 1.490501 11 6 0 2.874441 -0.859177 -0.215476 12 1 0 3.290735 0.120997 -0.443152 13 1 0 3.606531 -1.411635 0.372322 14 1 0 2.729527 -1.390127 -1.157125 15 8 0 -1.801500 -0.906840 0.173908 16 8 0 -1.837625 -1.243074 -1.205635 17 1 0 -2.708319 -0.914673 -1.451550 18 1 0 0.368217 -0.444527 -1.240233 19 8 0 0.846362 1.364734 -0.378075 20 8 0 -0.280752 1.955001 -0.941825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8744201 1.1698866 1.0566431 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 511.1028742868 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 = 511.0909739229 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011478 -0.002315 0.001892 Ang= -1.36 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) = -497.813735692 A.U. after 17 cycles NFock= 17 Conv=0.43D-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 0.000048402 0.000008063 0.000155270 2 1 0.000004763 0.000008288 0.000028654 3 1 -0.000012290 0.000014804 0.000048340 4 1 -0.000021516 -0.000019776 -0.000009483 5 6 -0.000323577 0.000168138 0.000213776 6 1 -0.000125540 0.000049905 0.000012723 7 6 0.000034634 -0.000756455 0.000156061 8 6 0.000099581 -0.000121686 0.000056477 9 1 -0.000050546 0.000024501 0.000016847 10 1 0.000020389 0.000023918 -0.000039702 11 6 0.000071915 -0.000057598 -0.000013447 12 1 0.000000515 0.000012446 -0.000019850 13 1 0.000030425 0.000007965 0.000006791 14 1 -0.000004533 0.000002121 -0.000015024 15 8 0.000467385 0.000008971 0.001974409 16 8 -0.000051249 -0.000981199 -0.001676553 17 1 -0.000317921 0.000453153 -0.000411990 18 1 -0.000001920 -0.000013366 0.000020114 19 8 0.000673840 0.000085346 0.000410299 20 8 -0.000542756 0.001082459 -0.000913711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974409 RMS 0.000450389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160439 RMS 0.000286744 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 --- -0.08945 -0.00136 0.00181 0.00203 0.00262 Eigenvalues --- 0.00439 0.00975 0.01205 0.02667 0.02835 Eigenvalues --- 0.03177 0.03596 0.03797 0.04277 0.04413 Eigenvalues --- 0.04515 0.04533 0.04905 0.05842 0.06838 Eigenvalues --- 0.07228 0.10065 0.10429 0.10871 0.12064 Eigenvalues --- 0.12122 0.12400 0.13632 0.13921 0.14448 Eigenvalues --- 0.15938 0.16767 0.17429 0.19412 0.19984 Eigenvalues --- 0.23647 0.25227 0.27082 0.27607 0.28441 Eigenvalues --- 0.29062 0.30057 0.31600 0.32294 0.32506 Eigenvalues --- 0.32706 0.32967 0.33120 0.33411 0.33611 Eigenvalues --- 0.33734 0.33974 0.44102 0.48529 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72446 -0.61357 -0.14123 0.10887 -0.08151 R6 A35 D5 A13 D2 1 0.07159 -0.06937 0.06866 -0.06631 0.06516 RFO step: Lambda0=9.651682800D-09 Lambda=-1.67926641D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03684476 RMS(Int)= 0.05382228 Iteration 2 RMS(Cart)= 0.03210322 RMS(Int)= 0.03423134 Iteration 3 RMS(Cart)= 0.03279323 RMS(Int)= 0.01476087 Iteration 4 RMS(Cart)= 0.02461118 RMS(Int)= 0.00183571 Iteration 5 RMS(Cart)= 0.00169460 RMS(Int)= 0.00002458 Iteration 6 RMS(Cart)= 0.00000493 RMS(Int)= 0.00002441 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06409 0.00001 0.00000 0.00004 0.00004 2.06413 R2 2.05639 0.00001 0.00000 -0.00003 -0.00003 2.05637 R3 2.05659 0.00001 0.00000 -0.00017 -0.00017 2.05642 R4 2.83368 0.00022 0.00000 0.00004 0.00004 2.83372 R5 2.50837 0.00064 0.00000 0.01935 0.01935 2.52772 R6 2.93041 0.00020 0.00000 -0.00106 -0.00107 2.92934 R7 2.59189 0.00034 0.00000 0.01001 0.01001 2.60190 R8 2.37927 0.00054 0.00000 -0.00737 -0.00737 2.37190 R9 2.86016 0.00016 0.00000 0.00072 0.00072 2.86088 R10 2.06286 -0.00001 0.00000 -0.00134 -0.00134 2.06151 R11 2.67341 0.00067 0.00000 0.00751 0.00754 2.68095 R12 2.06432 0.00000 0.00000 -0.00027 -0.00027 2.06405 R13 2.06225 -0.00002 0.00000 -0.00026 -0.00026 2.06200 R14 2.88049 0.00011 0.00000 0.00039 0.00039 2.88088 R15 2.05787 0.00002 0.00000 0.00008 0.00008 2.05795 R16 2.05856 0.00002 0.00000 -0.00023 -0.00023 2.05833 R17 2.06111 0.00001 0.00000 -0.00017 -0.00017 2.06094 R18 2.68414 0.00216 0.00000 0.00817 0.00817 2.69231 R19 1.81888 0.00055 0.00000 0.00567 0.00567 1.82455 R20 2.62979 0.00101 0.00000 0.00933 0.00931 2.63910 A1 1.89775 -0.00004 0.00000 -0.00043 -0.00043 1.89732 A2 1.89293 -0.00001 0.00000 -0.00144 -0.00144 1.89149 A3 1.93818 0.00003 0.00000 -0.00363 -0.00363 1.93454 A4 1.90346 -0.00001 0.00000 0.00184 0.00184 1.90530 A5 1.90130 0.00007 0.00000 0.00350 0.00349 1.90479 A6 1.92968 -0.00005 0.00000 0.00022 0.00022 1.92989 A7 1.90879 -0.00005 0.00000 0.00208 0.00214 1.91093 A8 2.05225 0.00002 0.00000 0.00309 0.00307 2.05533 A9 1.88649 0.00003 0.00000 -0.00055 -0.00056 1.88592 A10 1.51066 0.00009 0.00000 -0.00166 -0.00170 1.50895 A11 2.01941 0.00002 0.00000 -0.00297 -0.00299 2.01643 A12 2.06084 -0.00010 0.00000 -0.00023 -0.00020 2.06064 A13 2.32556 0.00025 0.00000 0.00711 0.00703 2.33259 A14 2.02892 0.00011 0.00000 0.00083 0.00088 2.02979 A15 1.88037 -0.00003 0.00000 -0.00529 -0.00531 1.87506 A16 1.76859 -0.00007 0.00000 0.00255 0.00251 1.77110 A17 1.94223 -0.00006 0.00000 0.00215 0.00214 1.94437 A18 1.91662 0.00004 0.00000 -0.00191 -0.00193 1.91469 A19 1.91847 0.00001 0.00000 0.00175 0.00180 1.92027 A20 1.87466 -0.00003 0.00000 0.00002 0.00002 1.87469 A21 1.90627 -0.00002 0.00000 -0.00143 -0.00143 1.90484 A22 1.96550 0.00003 0.00000 -0.00091 -0.00091 1.96459 A23 1.86910 0.00001 0.00000 0.00054 0.00054 1.86964 A24 1.92058 0.00001 0.00000 0.00118 0.00118 1.92176 A25 1.92462 -0.00001 0.00000 0.00064 0.00063 1.92525 A26 1.93639 0.00000 0.00000 -0.00047 -0.00047 1.93593 A27 1.93298 0.00003 0.00000 0.00078 0.00078 1.93376 A28 1.93556 -0.00001 0.00000 -0.00052 -0.00052 1.93504 A29 1.88849 -0.00001 0.00000 -0.00011 -0.00011 1.88839 A30 1.88436 -0.00001 0.00000 -0.00025 -0.00025 1.88411 A31 1.88417 0.00000 0.00000 0.00057 0.00057 1.88474 A32 1.93466 0.00028 0.00000 0.01737 0.01737 1.95203 A33 1.76235 0.00033 0.00000 0.03066 0.03066 1.79302 A34 1.81919 0.00022 0.00000 0.00219 0.00222 1.82140 A35 1.62562 -0.00044 0.00000 -0.00626 -0.00634 1.61928 D1 -2.94423 -0.00003 0.00000 0.00609 0.00610 -2.93812 D2 -1.26144 0.00006 0.00000 0.00656 0.00654 -1.25490 D3 1.12662 -0.00004 0.00000 0.00879 0.00880 1.13542 D4 -0.85462 -0.00001 0.00000 0.00555 0.00556 -0.84906 D5 0.82817 0.00008 0.00000 0.00602 0.00600 0.83417 D6 -3.06695 -0.00002 0.00000 0.00825 0.00826 -3.05869 D7 1.23683 -0.00001 0.00000 0.01016 0.01017 1.24700 D8 2.91961 0.00008 0.00000 0.01062 0.01060 2.93022 D9 -0.97551 -0.00002 0.00000 0.01285 0.01286 -0.96264 D10 1.77924 0.00002 0.00000 0.02604 0.02607 1.80532 D11 -0.28148 -0.00003 0.00000 0.02310 0.02317 -0.25832 D12 -2.36933 0.00003 0.00000 0.02483 0.02487 -2.34445 D13 0.75951 -0.00002 0.00000 -0.01490 -0.01490 0.74461 D14 2.95223 -0.00003 0.00000 -0.01583 -0.01581 2.93642 D15 -1.31684 -0.00006 0.00000 -0.01470 -0.01468 -1.33151 D16 2.68077 -0.00002 0.00000 -0.01303 -0.01299 2.66779 D17 -1.40969 -0.00004 0.00000 -0.01395 -0.01390 -1.42359 D18 0.60443 -0.00007 0.00000 -0.01283 -0.01276 0.59166 D19 -1.55324 0.00003 0.00000 -0.01744 -0.01744 -1.57067 D20 0.63949 0.00001 0.00000 -0.01836 -0.01835 0.62114 D21 2.65360 -0.00002 0.00000 -0.01724 -0.01721 2.63639 D22 3.09628 -0.00005 0.00000 -0.01402 -0.01400 3.08228 D23 0.94986 -0.00003 0.00000 -0.01424 -0.01428 0.93559 D24 -0.80311 -0.00009 0.00000 -0.01012 -0.01011 -0.81322 D25 -0.19501 0.00006 0.00000 -0.02231 -0.02229 -0.21730 D26 0.96094 -0.00003 0.00000 -0.02639 -0.02638 0.93456 D27 -1.06048 -0.00002 0.00000 -0.02630 -0.02629 -1.08677 D28 3.07821 -0.00002 0.00000 -0.02546 -0.02545 3.05276 D29 -1.20016 -0.00003 0.00000 -0.02163 -0.02162 -1.22178 D30 3.06161 -0.00002 0.00000 -0.02154 -0.02153 3.04008 D31 0.91712 -0.00002 0.00000 -0.02070 -0.02069 0.89643 D32 2.95480 -0.00004 0.00000 -0.02398 -0.02400 2.93080 D33 0.93338 -0.00003 0.00000 -0.02389 -0.02391 0.90947 D34 -1.21111 -0.00002 0.00000 -0.02305 -0.02307 -1.23418 D35 -0.83790 -0.00001 0.00000 0.00161 0.00167 -0.83623 D36 -2.99304 -0.00011 0.00000 0.00012 0.00016 -2.99289 D37 1.14781 -0.00008 0.00000 -0.00247 -0.00243 1.14538 D38 1.07144 -0.00001 0.00000 -0.00868 -0.00868 1.06275 D39 -3.11419 -0.00001 0.00000 -0.00861 -0.00861 -3.12280 D40 -1.02262 0.00000 0.00000 -0.00771 -0.00771 -1.03034 D41 -3.12084 -0.00002 0.00000 -0.00843 -0.00843 -3.12928 D42 -1.02329 -0.00002 0.00000 -0.00836 -0.00836 -1.03165 D43 1.06828 0.00000 0.00000 -0.00747 -0.00747 1.06082 D44 -1.06275 0.00000 0.00000 -0.00666 -0.00666 -1.06941 D45 1.03481 0.00000 0.00000 -0.00659 -0.00659 1.02822 D46 3.12638 0.00001 0.00000 -0.00569 -0.00569 3.12069 D47 -1.92397 0.00068 0.00000 0.74116 0.74116 -1.18280 D48 0.61703 -0.00009 0.00000 0.00633 0.00628 0.62330 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.765364 0.001800 NO RMS Displacement 0.115774 0.001200 NO Predicted change in Energy=-9.439604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979047 0.472376 1.871588 2 1 0 -0.617426 -0.331368 2.516824 3 1 0 -0.349536 1.347770 2.018353 4 1 0 -1.999503 0.713266 2.162864 5 6 0 -0.925008 0.064186 0.429686 6 1 0 -1.126602 1.135638 -0.345268 7 6 0 0.469266 -0.038221 -0.239973 8 6 0 1.560643 -0.693004 0.579839 9 1 0 1.187427 -1.667739 0.901722 10 1 0 1.734744 -0.102233 1.480568 11 6 0 2.858614 -0.860836 -0.201953 12 1 0 3.249282 0.105007 -0.518964 13 1 0 3.616656 -1.350879 0.407666 14 1 0 2.699284 -1.468095 -1.093728 15 8 0 -1.809315 -0.975226 0.246991 16 8 0 -1.880216 -1.377170 -1.118001 17 1 0 -2.295509 -0.615991 -1.542675 18 1 0 0.335247 -0.541351 -1.198605 19 8 0 0.783213 1.329439 -0.448874 20 8 0 -0.368319 1.864179 -1.030580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092293 0.000000 3 H 1.088182 1.771932 0.000000 4 H 1.088209 1.768243 1.773660 0.000000 5 C 1.499540 2.146442 2.121938 2.140036 0.000000 6 H 2.318650 3.256215 2.497106 2.689067 1.337611 7 C 2.610941 2.977711 2.773346 3.526072 1.550139 8 C 3.078434 2.937120 3.143703 4.142247 2.602757 9 H 3.195989 2.766214 3.564045 4.173271 2.772140 10 H 2.801381 2.580510 2.595370 3.882675 2.864669 11 C 4.561214 4.444653 4.483295 5.627740 3.945938 12 H 4.871187 4.935368 4.575361 5.925531 4.280922 13 H 5.156337 4.838946 5.060405 6.235596 4.757058 14 H 5.107705 5.032773 5.187432 6.119014 4.219498 15 O 2.328994 2.643349 3.265730 2.560810 1.376864 16 O 3.629127 3.987517 4.427753 3.892072 2.320617 17 H 3.817696 4.401875 4.508224 3.947855 2.496221 18 H 3.490143 3.841366 3.792958 4.280724 2.146217 19 O 3.037213 3.676335 2.714898 3.865793 2.300163 20 O 3.276077 4.179301 3.092414 3.766092 2.383748 6 7 8 9 10 6 H 0.000000 7 C 1.983892 0.000000 8 C 3.379503 1.513915 0.000000 9 H 3.842998 2.115313 1.092248 0.000000 10 H 3.612936 2.136772 1.091162 1.756538 0.000000 11 C 4.459641 2.527276 1.524498 2.159180 2.160889 12 H 4.498970 2.797648 2.166954 3.067934 2.516923 13 H 5.408158 3.471105 2.165555 2.499128 2.500365 14 H 4.687966 2.783238 2.167509 2.511452 3.069677 15 O 2.296217 2.511383 3.398096 3.144633 3.852815 16 O 2.734822 2.843200 3.897468 3.684311 4.630978 17 H 2.422463 3.110439 4.402376 4.383161 5.064275 18 H 2.382746 1.090906 2.165054 2.531074 3.054404 19 O 1.922417 1.418695 2.398526 3.312186 2.584152 20 O 1.255157 2.223901 3.585182 4.316084 3.820408 11 12 13 14 15 11 C 0.000000 12 H 1.089022 0.000000 13 H 1.089222 1.764430 0.000000 14 H 1.090602 1.762810 1.763376 0.000000 15 O 4.690864 5.229053 5.441332 4.729473 0.000000 16 O 4.854097 5.372843 5.704731 4.580467 1.424707 17 H 5.331273 5.684411 6.268779 5.086806 1.889004 18 H 2.731807 3.061256 3.742070 2.541363 2.622430 19 O 3.027468 2.754204 3.993265 3.451573 3.537925 20 O 4.304118 4.055055 5.318381 4.529705 3.430871 16 17 18 19 20 16 O 0.000000 17 H 0.965510 0.000000 18 H 2.369254 2.654210 0.000000 19 O 3.855816 3.802582 2.064613 0.000000 20 O 3.577683 3.182380 2.511934 1.396551 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 -0.969449 0.323349 1.895022 2 1 0 -0.620608 -0.544139 2.459715 3 1 0 -0.335061 1.174250 2.135145 4 1 0 -1.991109 0.542358 2.199071 5 6 0 -0.903230 0.061567 0.419995 6 1 0 -1.088710 1.207078 -0.245291 7 6 0 0.497231 0.015183 -0.242942 8 6 0 1.575029 -0.727777 0.517518 9 1 0 1.191238 -1.726729 0.736163 10 1 0 1.743989 -0.231923 1.474709 11 6 0 2.879894 -0.827182 -0.264493 12 1 0 3.281017 0.162287 -0.479016 13 1 0 3.627819 -1.382328 0.300154 14 1 0 2.725487 -1.340463 -1.214290 15 8 0 -1.793229 -0.946763 0.125160 16 8 0 -1.852705 -1.209002 -1.273941 17 1 0 -2.257854 -0.405557 -1.623999 18 1 0 0.369608 -0.387999 -1.248543 19 8 0 0.823474 1.394215 -0.310275 20 8 0 -0.317873 1.994340 -0.846496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8629465 1.1669818 1.0574498 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6553619377 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6431803872 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 -0.028301 0.001002 -0.004886 Ang= -3.29 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) = -497.813197110 A.U. after 16 cycles NFock= 16 Conv=0.98D-08 -V/T= 2.0058 = 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 -0.000295984 0.000124174 -0.000157845 2 1 0.000051072 0.000003520 -0.000060743 3 1 -0.000016621 0.000073180 -0.000094383 4 1 0.000050765 0.000082190 -0.000086823 5 6 -0.001703660 -0.005217755 0.001190623 6 1 0.000515435 0.001482444 -0.000447383 7 6 -0.000045265 0.002271221 0.000058552 8 6 -0.000185867 -0.000034204 -0.000190995 9 1 0.000050559 -0.000057072 -0.000033752 10 1 -0.000092627 0.000015557 0.000037298 11 6 -0.000119668 0.000121016 -0.000106432 12 1 0.000050575 0.000023298 0.000040462 13 1 -0.000039054 -0.000032175 0.000042784 14 1 0.000040394 -0.000073838 -0.000002816 15 8 0.001315711 0.003843632 -0.002237689 16 8 0.002334835 0.000798589 0.001929329 17 1 -0.001570643 0.000017316 0.000207098 18 1 0.000663377 -0.000395453 -0.000475371 19 8 -0.001345566 -0.000839006 -0.000901380 20 8 0.000342234 -0.002206633 0.001289465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005217755 RMS 0.001185439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004838629 RMS 0.000682846 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 --- -0.08933 0.00179 0.00203 0.00262 0.00312 Eigenvalues --- 0.00545 0.00981 0.01206 0.02677 0.02837 Eigenvalues --- 0.03177 0.03596 0.03797 0.04277 0.04413 Eigenvalues --- 0.04515 0.04533 0.04906 0.05843 0.06840 Eigenvalues --- 0.07229 0.10065 0.10430 0.10875 0.12064 Eigenvalues --- 0.12122 0.12410 0.13632 0.13922 0.14449 Eigenvalues --- 0.15938 0.16774 0.17430 0.19424 0.19985 Eigenvalues --- 0.23652 0.25232 0.27146 0.27608 0.28447 Eigenvalues --- 0.29067 0.30061 0.31628 0.32294 0.32506 Eigenvalues --- 0.32706 0.32967 0.33120 0.33411 0.33617 Eigenvalues --- 0.33735 0.33974 0.44331 0.48531 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72465 -0.61463 -0.14047 0.10860 -0.08133 R6 D5 A35 A13 D2 1 0.07156 0.06836 -0.06734 -0.06727 0.06482 RFO step: Lambda0=1.529133277D-05 Lambda=-1.26128969D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03184348 RMS(Int)= 0.02413778 Iteration 2 RMS(Cart)= 0.03277761 RMS(Int)= 0.00538208 Iteration 3 RMS(Cart)= 0.00739354 RMS(Int)= 0.00016994 Iteration 4 RMS(Cart)= 0.00019812 RMS(Int)= 0.00000313 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 -0.00002 0.00000 -0.00001 -0.00001 2.06412 R2 2.05637 0.00004 0.00000 0.00018 0.00018 2.05655 R3 2.05642 -0.00005 0.00000 0.00002 0.00002 2.05644 R4 2.83372 -0.00030 0.00000 -0.00004 -0.00004 2.83368 R5 2.52772 -0.00002 0.00000 -0.01407 -0.01407 2.51365 R6 2.92934 0.00017 0.00000 0.00297 0.00297 2.93231 R7 2.60190 -0.00484 0.00000 -0.01121 -0.01121 2.59068 R8 2.37190 -0.00147 0.00000 0.00913 0.00912 2.38103 R9 2.86088 -0.00032 0.00000 -0.00035 -0.00035 2.86053 R10 2.06151 0.00052 0.00000 0.00151 0.00151 2.06302 R11 2.68095 -0.00155 0.00000 -0.00581 -0.00581 2.67513 R12 2.06405 0.00002 0.00000 0.00022 0.00022 2.06427 R13 2.06200 0.00002 0.00000 0.00019 0.00019 2.06219 R14 2.88088 -0.00005 0.00000 -0.00014 -0.00014 2.88075 R15 2.05795 0.00003 0.00000 0.00004 0.00004 2.05799 R16 2.05833 0.00001 0.00000 0.00020 0.00020 2.05853 R17 2.06094 0.00004 0.00000 0.00016 0.00016 2.06110 R18 2.69231 -0.00232 0.00000 -0.00267 -0.00267 2.68964 R19 1.82455 0.00060 0.00000 -0.00213 -0.00213 1.82242 R20 2.63910 -0.00137 0.00000 -0.00705 -0.00705 2.63205 A1 1.89732 0.00008 0.00000 -0.00015 -0.00015 1.89717 A2 1.89149 0.00010 0.00000 0.00137 0.00137 1.89286 A3 1.93454 -0.00002 0.00000 0.00303 0.00303 1.93758 A4 1.90530 0.00002 0.00000 -0.00125 -0.00125 1.90405 A5 1.90479 -0.00013 0.00000 -0.00232 -0.00232 1.90247 A6 1.92989 -0.00004 0.00000 -0.00071 -0.00071 1.92918 A7 1.91093 0.00004 0.00000 0.00103 0.00102 1.91195 A8 2.05533 0.00013 0.00000 -0.00105 -0.00104 2.05428 A9 1.88592 0.00036 0.00000 0.00307 0.00307 1.88900 A10 1.50895 -0.00021 0.00000 0.00224 0.00225 1.51120 A11 2.01643 -0.00035 0.00000 -0.00463 -0.00463 2.01180 A12 2.06064 -0.00013 0.00000 -0.00142 -0.00143 2.05922 A13 2.33259 -0.00050 0.00000 -0.00365 -0.00365 2.32894 A14 2.02979 -0.00026 0.00000 -0.00093 -0.00093 2.02886 A15 1.87506 0.00049 0.00000 0.00370 0.00370 1.87876 A16 1.77110 -0.00004 0.00000 0.00039 0.00039 1.77149 A17 1.94437 -0.00031 0.00000 -0.00312 -0.00312 1.94125 A18 1.91469 0.00029 0.00000 0.00121 0.00122 1.91591 A19 1.92027 -0.00016 0.00000 -0.00095 -0.00095 1.91932 A20 1.87469 0.00002 0.00000 0.00020 0.00020 1.87489 A21 1.90484 -0.00007 0.00000 0.00041 0.00041 1.90525 A22 1.96459 0.00004 0.00000 0.00082 0.00082 1.96541 A23 1.86964 0.00001 0.00000 -0.00032 -0.00032 1.86933 A24 1.92176 -0.00005 0.00000 -0.00078 -0.00078 1.92098 A25 1.92525 0.00004 0.00000 -0.00037 -0.00037 1.92488 A26 1.93593 0.00004 0.00000 0.00032 0.00032 1.93625 A27 1.93376 -0.00012 0.00000 -0.00061 -0.00061 1.93315 A28 1.93504 0.00007 0.00000 0.00045 0.00045 1.93549 A29 1.88839 0.00002 0.00000 -0.00009 -0.00009 1.88829 A30 1.88411 0.00001 0.00000 0.00036 0.00036 1.88447 A31 1.88474 -0.00001 0.00000 -0.00045 -0.00045 1.88429 A32 1.95203 -0.00117 0.00000 -0.01170 -0.01170 1.94033 A33 1.79302 -0.00048 0.00000 -0.01875 -0.01875 1.77427 A34 1.82140 -0.00002 0.00000 -0.00065 -0.00066 1.82074 A35 1.61928 0.00067 0.00000 0.00223 0.00223 1.62151 D1 -2.93812 0.00003 0.00000 -0.00209 -0.00209 -2.94021 D2 -1.25490 -0.00014 0.00000 0.00076 0.00077 -1.25414 D3 1.13542 0.00020 0.00000 0.00093 0.00093 1.13636 D4 -0.84906 0.00003 0.00000 -0.00188 -0.00188 -0.85094 D5 0.83417 -0.00014 0.00000 0.00097 0.00097 0.83514 D6 -3.05869 0.00020 0.00000 0.00114 0.00114 -3.05756 D7 1.24700 -0.00005 0.00000 -0.00533 -0.00533 1.24166 D8 2.93022 -0.00022 0.00000 -0.00248 -0.00248 2.92774 D9 -0.96264 0.00012 0.00000 -0.00231 -0.00231 -0.96495 D10 1.80532 0.00023 0.00000 0.00523 0.00522 1.81054 D11 -0.25832 0.00016 0.00000 0.00539 0.00538 -0.25294 D12 -2.34445 0.00049 0.00000 0.00676 0.00675 -2.33770 D13 0.74461 0.00026 0.00000 -0.00252 -0.00252 0.74209 D14 2.93642 0.00007 0.00000 -0.00431 -0.00431 2.93211 D15 -1.33151 0.00007 0.00000 -0.00380 -0.00381 -1.33532 D16 2.66779 0.00022 0.00000 -0.00028 -0.00029 2.66750 D17 -1.42359 0.00003 0.00000 -0.00207 -0.00207 -1.42566 D18 0.59166 0.00002 0.00000 -0.00156 -0.00157 0.59009 D19 -1.57067 -0.00033 0.00000 -0.00463 -0.00463 -1.57530 D20 0.62114 -0.00052 0.00000 -0.00641 -0.00641 0.61473 D21 2.63639 -0.00053 0.00000 -0.00591 -0.00591 2.63048 D22 3.08228 -0.00035 0.00000 -0.00731 -0.00732 3.07496 D23 0.93559 -0.00045 0.00000 -0.00782 -0.00781 0.92778 D24 -0.81322 0.00012 0.00000 -0.00695 -0.00695 -0.82017 D25 -0.21730 -0.00012 0.00000 -0.00478 -0.00478 -0.22208 D26 0.93456 0.00011 0.00000 0.00783 0.00782 0.94238 D27 -1.08677 0.00012 0.00000 0.00788 0.00788 -1.07889 D28 3.05276 0.00009 0.00000 0.00750 0.00750 3.06026 D29 -1.22178 -0.00010 0.00000 0.00616 0.00615 -1.21562 D30 3.04008 -0.00009 0.00000 0.00621 0.00621 3.04628 D31 0.89643 -0.00012 0.00000 0.00583 0.00583 0.90225 D32 2.93080 0.00011 0.00000 0.00860 0.00861 2.93941 D33 0.90947 0.00012 0.00000 0.00865 0.00866 0.91813 D34 -1.23418 0.00009 0.00000 0.00827 0.00828 -1.22590 D35 -0.83623 -0.00003 0.00000 0.00119 0.00119 -0.83505 D36 -2.99289 0.00016 0.00000 0.00147 0.00146 -2.99142 D37 1.14538 0.00045 0.00000 0.00520 0.00519 1.15057 D38 1.06275 0.00002 0.00000 0.00192 0.00192 1.06468 D39 -3.12280 -0.00001 0.00000 0.00162 0.00162 -3.12118 D40 -1.03034 -0.00006 0.00000 0.00095 0.00095 -1.02939 D41 -3.12928 0.00005 0.00000 0.00218 0.00218 -3.12709 D42 -1.03165 0.00002 0.00000 0.00188 0.00188 -1.02977 D43 1.06082 -0.00003 0.00000 0.00121 0.00121 1.06203 D44 -1.06941 0.00005 0.00000 0.00109 0.00109 -1.06832 D45 1.02822 0.00002 0.00000 0.00078 0.00078 1.02901 D46 3.12069 -0.00003 0.00000 0.00012 0.00012 3.12080 D47 -1.18280 -0.00257 0.00000 -0.43649 -0.43649 -1.61929 D48 0.62330 0.00035 0.00000 0.00228 0.00228 0.62558 Item Value Threshold Converged? Maximum Force 0.004839 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.547646 0.001800 NO RMS Displacement 0.067780 0.001200 NO Predicted change in Energy=-7.444009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973951 0.471468 1.861088 2 1 0 -0.622950 -0.339371 2.503295 3 1 0 -0.339304 1.341311 2.019022 4 1 0 -1.994656 0.719121 2.145786 5 6 0 -0.911918 0.077777 0.415502 6 1 0 -1.102139 1.151224 -0.346646 7 6 0 0.488741 -0.027686 -0.243927 8 6 0 1.568207 -0.695747 0.580590 9 1 0 1.189149 -1.674069 0.884671 10 1 0 1.732358 -0.117821 1.491584 11 6 0 2.875955 -0.856783 -0.186050 12 1 0 3.274424 0.112043 -0.483734 13 1 0 3.623775 -1.358234 0.427096 14 1 0 2.727257 -1.451174 -1.088372 15 8 0 -1.797610 -0.948693 0.212133 16 8 0 -1.853762 -1.314533 -1.162195 17 1 0 -2.585311 -0.771642 -1.478637 18 1 0 0.363958 -0.523947 -1.208276 19 8 0 0.811573 1.336548 -0.440453 20 8 0 -0.329901 1.879954 -1.025000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092288 0.000000 3 H 1.088277 1.771911 0.000000 4 H 1.088220 1.769123 1.772958 0.000000 5 C 1.499520 2.148580 2.120302 2.139516 0.000000 6 H 2.313566 3.251716 2.492877 2.682446 1.330166 7 C 2.611458 2.979972 2.771416 3.526430 1.551713 8 C 3.076464 2.936829 3.139632 4.140734 2.603192 9 H 3.199331 2.772194 3.565871 4.177844 2.775529 10 H 2.794263 2.572959 2.588251 3.875447 2.861539 11 C 4.558158 4.443268 4.475696 5.625281 3.947562 12 H 4.865806 4.931089 4.564418 5.919976 4.281968 13 H 5.152012 4.835634 5.052501 6.231859 4.757601 14 H 5.108308 5.035878 5.182438 6.120982 4.224088 15 O 2.326869 2.645850 3.261230 2.561141 1.370930 16 O 3.619959 3.987688 4.412168 3.885658 2.305368 17 H 3.910955 4.460213 4.662911 3.963293 2.666368 18 H 3.493114 3.844973 3.793312 4.284625 2.150949 19 O 3.038676 3.678616 2.715429 3.865847 2.299475 20 O 3.275383 4.178534 3.091325 3.764681 2.379418 6 7 8 9 10 6 H 0.000000 7 C 1.982745 0.000000 8 C 3.376657 1.513730 0.000000 9 H 3.840367 2.115391 1.092366 0.000000 10 H 3.608869 2.136985 1.091263 1.756510 0.000000 11 C 4.459048 2.527754 1.524426 2.158638 2.160633 12 H 4.500332 2.799475 2.167138 3.067751 2.516483 13 H 5.406507 3.471177 2.165135 2.497305 2.499843 14 H 4.689019 2.783947 2.167834 2.511645 3.069826 15 O 2.281570 2.506720 3.395359 3.146300 3.845519 16 O 2.703703 2.826041 3.889738 3.684866 4.618974 17 H 2.679294 3.395258 4.636581 4.543803 5.281284 18 H 2.387057 1.091703 2.163278 2.526688 3.053965 19 O 1.924951 1.415620 2.396924 3.310942 2.587625 20 O 1.259985 2.217959 3.579800 4.311083 3.818012 11 12 13 14 15 11 C 0.000000 12 H 1.089044 0.000000 13 H 1.089328 1.764475 0.000000 14 H 1.090687 1.763130 1.763243 0.000000 15 O 4.691397 5.228280 5.441079 4.734788 0.000000 16 O 4.851043 5.365978 5.703610 4.583651 1.423295 17 H 5.612794 6.008929 6.521400 5.370051 1.873639 18 H 2.732372 3.065984 3.741241 2.541517 2.621134 19 O 3.022763 2.750804 3.990360 3.443986 3.529310 20 O 4.297800 4.050881 5.312815 4.521797 3.418466 16 17 18 19 20 16 O 0.000000 17 H 0.964381 0.000000 18 H 2.354874 2.971975 0.000000 19 O 3.827944 4.130510 2.061881 0.000000 20 O 3.541994 3.510502 2.508739 1.392820 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 -0.956339 0.317472 1.900462 2 1 0 -0.606902 -0.551617 2.462308 3 1 0 -0.317925 1.166218 2.137957 4 1 0 -1.975365 0.540867 2.210148 5 6 0 -0.899421 0.061713 0.424011 6 1 0 -1.087356 1.202968 -0.232920 7 6 0 0.499178 0.013848 -0.246395 8 6 0 1.578079 -0.732951 0.508352 9 1 0 1.195975 -1.734215 0.719851 10 1 0 1.746734 -0.244162 1.469339 11 6 0 2.883287 -0.825687 -0.273765 12 1 0 3.284780 0.165449 -0.479845 13 1 0 3.630669 -1.385471 0.287214 14 1 0 2.730042 -1.331743 -1.227716 15 8 0 -1.789599 -0.937760 0.127218 16 8 0 -1.850580 -1.172086 -1.275330 17 1 0 -2.580795 -0.599103 -1.537067 18 1 0 0.370076 -0.388750 -1.252905 19 8 0 0.826824 1.389356 -0.314249 20 8 0 -0.313975 1.989641 -0.841682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8758257 1.1638522 1.0589158 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.9103154419 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.8983136312 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001137 -0.002866 0.000803 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 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) = -497.813819458 A.U. after 17 cycles NFock= 17 Conv=0.67D-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 0.000023684 -0.000011166 -0.000038005 2 1 -0.000021053 -0.000017065 0.000016979 3 1 0.000013935 -0.000001182 -0.000003301 4 1 -0.000016506 0.000003808 0.000029347 5 6 0.000807749 0.000709435 -0.000262141 6 1 0.000018926 -0.000191317 0.000114799 7 6 -0.000114823 -0.000265085 -0.000053797 8 6 0.000018876 0.000106810 0.000035410 9 1 0.000010099 -0.000010293 -0.000015066 10 1 0.000009632 -0.000020755 0.000042452 11 6 -0.000003806 0.000000047 0.000016051 12 1 0.000006425 0.000000839 0.000005651 13 1 0.000005777 -0.000005281 -0.000000146 14 1 -0.000001801 0.000008745 -0.000003635 15 8 -0.000915439 -0.000852685 -0.000604413 16 8 0.000053314 0.000291760 0.000522586 17 1 0.000069268 -0.000200905 0.000111929 18 1 -0.000152617 0.000081657 0.000114288 19 8 -0.000064314 0.000258930 -0.000086262 20 8 0.000252675 0.000113703 0.000057274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915439 RMS 0.000256015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078973 RMS 0.000138907 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08959 0.00182 0.00203 0.00262 0.00323 Eigenvalues --- 0.00593 0.00999 0.01211 0.02682 0.02837 Eigenvalues --- 0.03178 0.03597 0.03797 0.04277 0.04413 Eigenvalues --- 0.04515 0.04533 0.04905 0.05843 0.06842 Eigenvalues --- 0.07232 0.10065 0.10432 0.10875 0.12065 Eigenvalues --- 0.12122 0.12421 0.13632 0.13923 0.14449 Eigenvalues --- 0.15939 0.16779 0.17442 0.19426 0.19985 Eigenvalues --- 0.23659 0.25235 0.27168 0.27607 0.28450 Eigenvalues --- 0.29082 0.30066 0.31706 0.32294 0.32508 Eigenvalues --- 0.32706 0.32967 0.33121 0.33411 0.33620 Eigenvalues --- 0.33738 0.33976 0.44380 0.48529 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72439 -0.61461 -0.14079 0.10903 -0.08138 R6 D5 A35 A13 D2 1 0.07156 0.06858 -0.06793 -0.06703 0.06509 RFO step: Lambda0=4.419037505D-07 Lambda=-3.16022707D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01551754 RMS(Int)= 0.00033018 Iteration 2 RMS(Cart)= 0.00030824 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06412 0.00002 0.00000 0.00004 0.00004 2.06417 R2 2.05655 0.00001 0.00000 -0.00005 -0.00005 2.05650 R3 2.05644 0.00002 0.00000 0.00013 0.00013 2.05657 R4 2.83368 0.00000 0.00000 0.00011 0.00011 2.83379 R5 2.51365 -0.00008 0.00000 0.00078 0.00078 2.51443 R6 2.93231 -0.00016 0.00000 -0.00183 -0.00183 2.93048 R7 2.59068 0.00108 0.00000 0.00399 0.00399 2.59467 R8 2.38103 0.00016 0.00000 -0.00145 -0.00145 2.37957 R9 2.86053 0.00004 0.00000 0.00004 0.00004 2.86057 R10 2.06302 -0.00012 0.00000 -0.00053 -0.00053 2.06249 R11 2.67513 0.00020 0.00000 0.00124 0.00124 2.67638 R12 2.06427 0.00000 0.00000 0.00001 0.00001 2.06428 R13 2.06219 0.00003 0.00000 0.00004 0.00004 2.06223 R14 2.88075 0.00000 0.00000 0.00001 0.00001 2.88076 R15 2.05799 0.00000 0.00000 -0.00003 -0.00003 2.05796 R16 2.05853 0.00001 0.00000 0.00003 0.00003 2.05856 R17 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R18 2.68964 -0.00064 0.00000 -0.00276 -0.00276 2.68688 R19 1.82242 -0.00020 0.00000 -0.00100 -0.00100 1.82141 R20 2.63205 -0.00019 0.00000 0.00011 0.00011 2.63216 A1 1.89717 0.00000 0.00000 0.00038 0.00038 1.89755 A2 1.89286 -0.00003 0.00000 -0.00037 -0.00037 1.89250 A3 1.93758 0.00000 0.00000 -0.00012 -0.00012 1.93745 A4 1.90405 0.00000 0.00000 -0.00013 -0.00013 1.90393 A5 1.90247 -0.00001 0.00000 -0.00011 -0.00011 1.90236 A6 1.92918 0.00003 0.00000 0.00034 0.00034 1.92952 A7 1.91195 -0.00003 0.00000 -0.00260 -0.00259 1.90936 A8 2.05428 0.00000 0.00000 -0.00041 -0.00041 2.05388 A9 1.88900 -0.00011 0.00000 -0.00201 -0.00201 1.88699 A10 1.51120 -0.00004 0.00000 -0.00061 -0.00062 1.51058 A11 2.01180 0.00011 0.00000 0.00504 0.00504 2.01685 A12 2.05922 0.00009 0.00000 0.00120 0.00120 2.06041 A13 2.32894 0.00006 0.00000 -0.00040 -0.00043 2.32851 A14 2.02886 0.00001 0.00000 0.00036 0.00037 2.02923 A15 1.87876 -0.00010 0.00000 -0.00020 -0.00020 1.87855 A16 1.77149 0.00005 0.00000 -0.00113 -0.00114 1.77035 A17 1.94125 0.00010 0.00000 0.00141 0.00141 1.94266 A18 1.91591 -0.00008 0.00000 -0.00044 -0.00044 1.91548 A19 1.91932 0.00001 0.00000 -0.00025 -0.00025 1.91907 A20 1.87489 -0.00001 0.00000 -0.00036 -0.00036 1.87453 A21 1.90525 0.00003 0.00000 0.00058 0.00058 1.90583 A22 1.96541 0.00000 0.00000 0.00003 0.00003 1.96544 A23 1.86933 0.00000 0.00000 -0.00008 -0.00008 1.86925 A24 1.92098 0.00000 0.00000 -0.00013 -0.00013 1.92085 A25 1.92488 -0.00002 0.00000 -0.00005 -0.00005 1.92483 A26 1.93625 0.00000 0.00000 0.00005 0.00005 1.93630 A27 1.93315 0.00001 0.00000 -0.00004 -0.00004 1.93311 A28 1.93549 0.00000 0.00000 0.00002 0.00002 1.93551 A29 1.88829 0.00000 0.00000 0.00005 0.00005 1.88834 A30 1.88447 0.00000 0.00000 -0.00012 -0.00012 1.88436 A31 1.88429 0.00000 0.00000 0.00005 0.00005 1.88434 A32 1.94033 0.00002 0.00000 -0.00072 -0.00072 1.93961 A33 1.77427 -0.00004 0.00000 -0.00180 -0.00180 1.77247 A34 1.82074 -0.00001 0.00000 -0.00001 -0.00001 1.82073 A35 1.62151 -0.00003 0.00000 0.00092 0.00090 1.62242 D1 -2.94021 0.00003 0.00000 -0.00177 -0.00176 -2.94197 D2 -1.25414 -0.00003 0.00000 -0.00415 -0.00415 -1.25829 D3 1.13636 -0.00002 0.00000 -0.00498 -0.00498 1.13138 D4 -0.85094 0.00003 0.00000 -0.00144 -0.00143 -0.85237 D5 0.83514 -0.00003 0.00000 -0.00382 -0.00382 0.83131 D6 -3.05756 -0.00002 0.00000 -0.00465 -0.00465 -3.06221 D7 1.24166 0.00003 0.00000 -0.00145 -0.00144 1.24022 D8 2.92774 -0.00003 0.00000 -0.00383 -0.00384 2.92390 D9 -0.96495 -0.00001 0.00000 -0.00466 -0.00466 -0.96962 D10 1.81054 -0.00003 0.00000 -0.01413 -0.01413 1.79641 D11 -0.25294 -0.00001 0.00000 -0.01315 -0.01315 -0.26609 D12 -2.33770 -0.00012 0.00000 -0.01519 -0.01519 -2.35289 D13 0.74209 -0.00004 0.00000 0.00808 0.00808 0.75017 D14 2.93211 0.00001 0.00000 0.01007 0.01007 2.94219 D15 -1.33532 0.00001 0.00000 0.00921 0.00920 -1.32612 D16 2.66750 -0.00010 0.00000 0.00475 0.00475 2.67225 D17 -1.42566 -0.00004 0.00000 0.00674 0.00674 -1.41892 D18 0.59009 -0.00004 0.00000 0.00587 0.00587 0.59596 D19 -1.57530 0.00003 0.00000 0.01045 0.01045 -1.56485 D20 0.61473 0.00009 0.00000 0.01244 0.01244 0.62717 D21 2.63048 0.00009 0.00000 0.01157 0.01157 2.64205 D22 3.07496 0.00006 0.00000 0.01229 0.01229 3.08725 D23 0.92778 0.00011 0.00000 0.01372 0.01372 0.94149 D24 -0.82017 0.00003 0.00000 0.01065 0.01065 -0.80952 D25 -0.22208 0.00000 0.00000 0.01265 0.01264 -0.20944 D26 0.94238 0.00000 0.00000 0.00835 0.00836 0.95074 D27 -1.07889 -0.00001 0.00000 0.00834 0.00835 -1.07055 D28 3.06026 -0.00001 0.00000 0.00797 0.00797 3.06823 D29 -1.21562 0.00004 0.00000 0.00714 0.00714 -1.20848 D30 3.04628 0.00004 0.00000 0.00713 0.00713 3.05342 D31 0.90225 0.00004 0.00000 0.00676 0.00675 0.90901 D32 2.93941 0.00002 0.00000 0.00682 0.00682 2.94623 D33 0.91813 0.00001 0.00000 0.00681 0.00681 0.92494 D34 -1.22590 0.00001 0.00000 0.00643 0.00643 -1.21947 D35 -0.83505 0.00001 0.00000 -0.00112 -0.00111 -0.83616 D36 -2.99142 0.00000 0.00000 -0.00068 -0.00068 -2.99211 D37 1.15057 -0.00008 0.00000 -0.00199 -0.00199 1.14858 D38 1.06468 0.00002 0.00000 0.00365 0.00365 1.06832 D39 -3.12118 0.00002 0.00000 0.00371 0.00371 -3.11747 D40 -1.02939 0.00002 0.00000 0.00375 0.00375 -1.02564 D41 -3.12709 0.00001 0.00000 0.00312 0.00312 -3.12398 D42 -1.02977 0.00000 0.00000 0.00318 0.00318 -1.02659 D43 1.06203 0.00001 0.00000 0.00322 0.00322 1.06525 D44 -1.06832 -0.00001 0.00000 0.00291 0.00291 -1.06541 D45 1.02901 -0.00001 0.00000 0.00298 0.00298 1.03198 D46 3.12080 -0.00001 0.00000 0.00302 0.00302 3.12382 D47 -1.61929 -0.00023 0.00000 -0.06538 -0.06538 -1.68466 D48 0.62558 -0.00007 0.00000 -0.00462 -0.00462 0.62096 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.103636 0.001800 NO RMS Displacement 0.015585 0.001200 NO Predicted change in Energy=-1.569232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972959 0.479366 1.857854 2 1 0 -0.627595 -0.332963 2.501273 3 1 0 -0.333924 1.345937 2.015909 4 1 0 -1.992733 0.732813 2.141054 5 6 0 -0.910705 0.084027 0.412667 6 1 0 -1.096131 1.159765 -0.348149 7 6 0 0.489568 -0.024204 -0.244852 8 6 0 1.564794 -0.702694 0.576718 9 1 0 1.183655 -1.684495 0.866677 10 1 0 1.725036 -0.136462 1.495740 11 6 0 2.876136 -0.855203 -0.185527 12 1 0 3.278395 0.117032 -0.466461 13 1 0 3.619572 -1.367713 0.423819 14 1 0 2.730759 -1.435424 -1.097561 15 8 0 -1.799258 -0.943409 0.212433 16 8 0 -1.844491 -1.322368 -1.157225 17 1 0 -2.609698 -0.826484 -1.469579 18 1 0 0.363366 -0.511840 -1.213092 19 8 0 0.818873 1.340709 -0.430360 20 8 0 -0.318766 1.893358 -1.013860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092310 0.000000 3 H 1.088251 1.772152 0.000000 4 H 1.088291 1.768965 1.772916 0.000000 5 C 1.499577 2.148559 2.120254 2.139866 0.000000 6 H 2.311831 3.250687 2.490862 2.679984 1.330577 7 C 2.610352 2.980702 2.768838 3.525257 1.550745 8 C 3.078761 2.940609 3.142180 4.142925 2.602680 9 H 3.211807 2.789116 3.578728 4.190090 2.778514 10 H 2.790976 2.566044 2.589864 3.872193 2.858110 11 C 4.557632 4.446095 4.471670 5.625003 3.947171 12 H 4.858779 4.926124 4.552057 5.912961 4.280481 13 H 5.153591 4.839933 5.052601 6.233705 4.757214 14 H 5.110618 5.044359 5.178991 6.123827 4.224900 15 O 2.326901 2.642769 3.262029 2.562563 1.373042 16 O 3.618911 3.980498 4.412533 3.889009 2.305312 17 H 3.931408 4.465418 4.695443 3.981045 2.694153 18 H 3.492701 3.848442 3.789986 4.283767 2.149746 19 O 3.031253 3.672590 2.704293 3.858346 2.298127 20 O 3.267121 4.172294 3.078864 3.755331 2.378876 6 7 8 9 10 6 H 0.000000 7 C 1.981639 0.000000 8 C 3.377078 1.513749 0.000000 9 H 3.842270 2.115141 1.092372 0.000000 10 H 3.610971 2.137438 1.091283 1.756480 0.000000 11 C 4.457067 2.527803 1.524432 2.158554 2.160620 12 H 4.498640 2.801181 2.167164 3.067685 2.515436 13 H 5.405731 3.471176 2.165119 2.496031 2.500852 14 H 4.684197 2.782372 2.167850 2.512727 3.069852 15 O 2.287352 2.508540 3.392270 3.142453 3.836494 16 O 2.715811 2.822319 3.874761 3.660188 4.602838 17 H 2.737458 3.427691 4.650703 4.536937 5.297090 18 H 2.381705 1.091423 2.164087 2.524565 3.054966 19 O 1.925289 1.416278 2.397103 3.311681 2.590950 20 O 1.259216 2.218518 3.580115 4.312160 3.820391 11 12 13 14 15 11 C 0.000000 12 H 1.089026 0.000000 13 H 1.089342 1.764502 0.000000 14 H 1.090686 1.763040 1.763284 0.000000 15 O 4.693129 5.231442 5.439525 4.741225 0.000000 16 O 4.842185 5.365909 5.688386 4.577035 1.421836 17 H 5.634181 6.046992 6.533123 5.387920 1.870735 18 H 2.736384 3.074139 3.743644 2.543797 2.625893 19 O 3.018991 2.747351 3.988619 3.436187 3.533410 20 O 4.295128 4.049018 5.311498 4.515241 3.426791 16 17 18 19 20 16 O 0.000000 17 H 0.963851 0.000000 18 H 2.352596 3.000650 0.000000 19 O 3.835860 4.187100 2.062061 0.000000 20 O 3.562202 3.585190 2.507983 1.392881 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 -0.960328 0.380873 1.883998 2 1 0 -0.619849 -0.474001 2.472562 3 1 0 -0.315715 1.231179 2.097879 4 1 0 -1.978337 0.621682 2.184072 5 6 0 -0.901256 0.080600 0.415979 6 1 0 -1.080174 1.204985 -0.272629 7 6 0 0.497999 0.006789 -0.248438 8 6 0 1.569258 -0.730815 0.526017 9 1 0 1.182007 -1.727061 0.751422 10 1 0 1.733524 -0.226983 1.479992 11 6 0 2.879253 -0.841390 -0.245722 12 1 0 3.287567 0.144586 -0.462765 13 1 0 3.619689 -1.397381 0.328120 14 1 0 2.729766 -1.359732 -1.193652 15 8 0 -1.796425 -0.925884 0.149698 16 8 0 -1.844698 -1.214077 -1.241789 17 1 0 -2.606875 -0.693980 -1.520344 18 1 0 0.368250 -0.415612 -1.246410 19 8 0 0.835905 1.378807 -0.344492 20 8 0 -0.298459 1.975652 -0.889572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8726250 1.1666813 1.0570984 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.8589516754 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.8469772440 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013923 0.001168 0.001746 Ang= 1.61 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) = -497.813833294 A.U. after 15 cycles NFock= 15 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 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 -0.000015464 0.000006507 0.000006275 2 1 0.000008467 0.000001163 -0.000006729 3 1 -0.000004562 0.000001429 0.000005387 4 1 0.000004519 -0.000001707 -0.000008621 5 6 -0.000226452 -0.000208908 0.000091730 6 1 -0.000020609 0.000032829 -0.000065987 7 6 0.000049354 0.000138212 -0.000011788 8 6 -0.000015188 -0.000031642 -0.000013698 9 1 -0.000002018 -0.000002057 0.000005886 10 1 -0.000004238 0.000005244 -0.000012021 11 6 0.000002639 0.000004279 -0.000002476 12 1 -0.000001883 0.000001132 -0.000000399 13 1 -0.000000930 -0.000001107 0.000001336 14 1 -0.000000134 -0.000004761 0.000000630 15 8 0.000288381 0.000345203 0.000247152 16 8 0.000000180 -0.000062620 -0.000256237 17 1 -0.000051673 0.000011311 -0.000021079 18 1 0.000043831 -0.000028734 -0.000029455 19 8 0.000029787 -0.000107267 0.000047600 20 8 -0.000084008 -0.000098507 0.000022495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345203 RMS 0.000091738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367755 RMS 0.000051874 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09003 0.00182 0.00203 0.00262 0.00275 Eigenvalues --- 0.00576 0.01015 0.01216 0.02683 0.02838 Eigenvalues --- 0.03178 0.03598 0.03797 0.04277 0.04413 Eigenvalues --- 0.04515 0.04533 0.04904 0.05844 0.06843 Eigenvalues --- 0.07235 0.10065 0.10434 0.10876 0.12065 Eigenvalues --- 0.12122 0.12433 0.13631 0.13923 0.14449 Eigenvalues --- 0.15939 0.16783 0.17448 0.19429 0.19985 Eigenvalues --- 0.23655 0.25240 0.27193 0.27605 0.28454 Eigenvalues --- 0.29087 0.30067 0.31756 0.32294 0.32511 Eigenvalues --- 0.32706 0.32967 0.33121 0.33412 0.33624 Eigenvalues --- 0.33741 0.33978 0.44419 0.48522 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72432 -0.61430 -0.14155 0.10880 -0.08157 R6 D5 A35 A13 D2 1 0.07075 0.06885 -0.06859 -0.06639 0.06545 RFO step: Lambda0=3.986418799D-08 Lambda=-1.87959030D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173472 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R2 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R3 2.05657 -0.00001 0.00000 -0.00003 -0.00003 2.05654 R4 2.83379 0.00000 0.00000 0.00002 0.00002 2.83381 R5 2.51443 -0.00002 0.00000 -0.00045 -0.00045 2.51397 R6 2.93048 0.00005 0.00000 0.00043 0.00043 2.93092 R7 2.59467 -0.00037 0.00000 -0.00114 -0.00114 2.59354 R8 2.37957 -0.00009 0.00000 0.00017 0.00017 2.37974 R9 2.86057 -0.00002 0.00000 -0.00003 -0.00003 2.86054 R10 2.06249 0.00003 0.00000 0.00015 0.00015 2.06264 R11 2.67638 -0.00012 0.00000 -0.00057 -0.00057 2.67581 R12 2.06428 0.00000 0.00000 0.00001 0.00001 2.06429 R13 2.06223 -0.00001 0.00000 -0.00001 -0.00001 2.06222 R14 2.88076 0.00000 0.00000 0.00001 0.00001 2.88077 R15 2.05796 0.00000 0.00000 0.00001 0.00001 2.05797 R16 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R17 2.06110 0.00000 0.00000 0.00001 0.00001 2.06111 R18 2.68688 0.00028 0.00000 0.00141 0.00141 2.68829 R19 1.82141 0.00005 0.00000 0.00005 0.00005 1.82147 R20 2.63216 0.00005 0.00000 0.00002 0.00002 2.63218 A1 1.89755 0.00000 0.00000 -0.00009 -0.00009 1.89746 A2 1.89250 0.00001 0.00000 0.00009 0.00009 1.89259 A3 1.93745 -0.00001 0.00000 0.00001 0.00001 1.93746 A4 1.90393 0.00000 0.00000 0.00004 0.00004 1.90397 A5 1.90236 0.00001 0.00000 0.00002 0.00002 1.90239 A6 1.92952 -0.00001 0.00000 -0.00008 -0.00008 1.92945 A7 1.90936 0.00003 0.00000 0.00086 0.00086 1.91022 A8 2.05388 0.00000 0.00000 -0.00011 -0.00011 2.05377 A9 1.88699 0.00003 0.00000 0.00031 0.00031 1.88730 A10 1.51058 0.00001 0.00000 -0.00006 -0.00006 1.51051 A11 2.01685 -0.00005 0.00000 -0.00070 -0.00071 2.01614 A12 2.06041 -0.00002 0.00000 -0.00033 -0.00033 2.06009 A13 2.32851 -0.00004 0.00000 -0.00029 -0.00029 2.32822 A14 2.02923 0.00000 0.00000 -0.00004 -0.00004 2.02919 A15 1.87855 0.00003 0.00000 0.00008 0.00008 1.87864 A16 1.77035 -0.00001 0.00000 -0.00006 -0.00006 1.77029 A17 1.94266 -0.00003 0.00000 -0.00031 -0.00031 1.94235 A18 1.91548 0.00002 0.00000 0.00029 0.00029 1.91577 A19 1.91907 0.00000 0.00000 0.00007 0.00007 1.91914 A20 1.87453 0.00001 0.00000 0.00008 0.00008 1.87460 A21 1.90583 -0.00001 0.00000 -0.00009 -0.00009 1.90574 A22 1.96544 -0.00001 0.00000 -0.00003 -0.00003 1.96541 A23 1.86925 0.00000 0.00000 0.00002 0.00002 1.86927 A24 1.92085 0.00000 0.00000 0.00004 0.00004 1.92089 A25 1.92483 0.00001 0.00000 -0.00002 -0.00002 1.92482 A26 1.93630 0.00000 0.00000 -0.00002 -0.00002 1.93628 A27 1.93311 0.00000 0.00000 0.00003 0.00003 1.93314 A28 1.93551 0.00000 0.00000 -0.00002 -0.00002 1.93549 A29 1.88834 0.00000 0.00000 0.00002 0.00002 1.88836 A30 1.88436 0.00000 0.00000 0.00001 0.00001 1.88437 A31 1.88434 0.00000 0.00000 -0.00002 -0.00002 1.88432 A32 1.93961 0.00004 0.00000 -0.00034 -0.00034 1.93927 A33 1.77247 0.00001 0.00000 -0.00069 -0.00069 1.77177 A34 1.82073 -0.00003 0.00000 -0.00029 -0.00029 1.82044 A35 1.62242 0.00005 0.00000 0.00021 0.00021 1.62262 D1 -2.94197 -0.00002 0.00000 0.00018 0.00018 -2.94179 D2 -1.25829 0.00001 0.00000 0.00055 0.00055 -1.25774 D3 1.13138 0.00001 0.00000 0.00028 0.00028 1.13166 D4 -0.85237 -0.00002 0.00000 0.00009 0.00009 -0.85228 D5 0.83131 0.00001 0.00000 0.00046 0.00046 0.83178 D6 -3.06221 0.00001 0.00000 0.00019 0.00019 -3.06202 D7 1.24022 -0.00002 0.00000 0.00011 0.00011 1.24033 D8 2.92390 0.00001 0.00000 0.00048 0.00048 2.92438 D9 -0.96962 0.00001 0.00000 0.00021 0.00021 -0.96941 D10 1.79641 0.00001 0.00000 -0.00040 -0.00040 1.79601 D11 -0.26609 0.00000 0.00000 -0.00037 -0.00037 -0.26646 D12 -2.35289 0.00003 0.00000 0.00018 0.00018 -2.35271 D13 0.75017 0.00001 0.00000 -0.00007 -0.00007 0.75010 D14 2.94219 -0.00001 0.00000 -0.00045 -0.00045 2.94174 D15 -1.32612 0.00000 0.00000 -0.00036 -0.00036 -1.32648 D16 2.67225 0.00005 0.00000 0.00087 0.00087 2.67312 D17 -1.41892 0.00002 0.00000 0.00049 0.00049 -1.41843 D18 0.59596 0.00004 0.00000 0.00057 0.00057 0.59653 D19 -1.56485 -0.00001 0.00000 -0.00005 -0.00005 -1.56490 D20 0.62717 -0.00003 0.00000 -0.00043 -0.00043 0.62674 D21 2.64205 -0.00002 0.00000 -0.00034 -0.00034 2.64171 D22 3.08725 -0.00003 0.00000 -0.00335 -0.00335 3.08390 D23 0.94149 -0.00005 0.00000 -0.00423 -0.00423 0.93727 D24 -0.80952 -0.00003 0.00000 -0.00351 -0.00351 -0.81303 D25 -0.20944 0.00000 0.00000 0.00016 0.00016 -0.20928 D26 0.95074 0.00000 0.00000 -0.00092 -0.00092 0.94982 D27 -1.07055 0.00000 0.00000 -0.00094 -0.00094 -1.07149 D28 3.06823 0.00000 0.00000 -0.00083 -0.00083 3.06740 D29 -1.20848 -0.00001 0.00000 -0.00073 -0.00073 -1.20921 D30 3.05342 -0.00001 0.00000 -0.00075 -0.00075 3.05266 D31 0.90901 -0.00001 0.00000 -0.00065 -0.00065 0.90836 D32 2.94623 0.00000 0.00000 -0.00082 -0.00082 2.94541 D33 0.92494 0.00000 0.00000 -0.00084 -0.00084 0.92410 D34 -1.21947 0.00000 0.00000 -0.00073 -0.00073 -1.22020 D35 -0.83616 0.00000 0.00000 -0.00043 -0.00043 -0.83659 D36 -2.99211 0.00000 0.00000 -0.00048 -0.00048 -2.99259 D37 1.14858 0.00003 0.00000 -0.00033 -0.00033 1.14824 D38 1.06832 -0.00001 0.00000 -0.00036 -0.00036 1.06797 D39 -3.11747 -0.00001 0.00000 -0.00033 -0.00033 -3.11781 D40 -1.02564 -0.00001 0.00000 -0.00035 -0.00035 -1.02598 D41 -3.12398 0.00000 0.00000 -0.00025 -0.00025 -3.12423 D42 -1.02659 0.00000 0.00000 -0.00022 -0.00022 -1.02681 D43 1.06525 0.00000 0.00000 -0.00024 -0.00024 1.06501 D44 -1.06541 0.00000 0.00000 -0.00021 -0.00021 -1.06561 D45 1.03198 0.00000 0.00000 -0.00018 -0.00018 1.03180 D46 3.12382 0.00000 0.00000 -0.00020 -0.00020 3.12362 D47 -1.68466 -0.00003 0.00000 -0.00740 -0.00740 -1.69207 D48 0.62096 0.00004 0.00000 0.00032 0.00032 0.62128 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.011922 0.001800 NO RMS Displacement 0.001732 0.001200 NO Predicted change in Energy=-9.198633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973046 0.478873 1.857735 2 1 0 -0.627171 -0.333368 2.500991 3 1 0 -0.334568 1.345797 2.016108 4 1 0 -1.993022 0.731583 2.140812 5 6 0 -0.910390 0.083937 0.412443 6 1 0 -1.096134 1.158931 -0.348926 7 6 0 0.490333 -0.023848 -0.244730 8 6 0 1.565385 -0.702279 0.577089 9 1 0 1.184045 -1.683859 0.867541 10 1 0 1.725774 -0.135613 1.495813 11 6 0 2.876673 -0.855374 -0.185140 12 1 0 3.278947 0.116663 -0.466750 13 1 0 3.620136 -1.367530 0.424473 14 1 0 2.731183 -1.436201 -1.096776 15 8 0 -1.797971 -0.943392 0.211478 16 8 0 -1.845457 -1.318623 -1.159902 17 1 0 -2.616007 -0.827775 -1.467125 18 1 0 0.364699 -0.511681 -1.213032 19 8 0 0.819073 1.340903 -0.430122 20 8 0 -0.318588 1.892604 -1.014503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092311 0.000000 3 H 1.088252 1.772096 0.000000 4 H 1.088277 1.769011 1.772930 0.000000 5 C 1.499589 2.148578 2.120283 2.139812 0.000000 6 H 2.312354 3.250985 2.491643 2.680639 1.330336 7 C 2.610473 2.980537 2.769075 3.525414 1.550974 8 C 3.078767 2.940204 3.142485 4.142880 2.602826 9 H 3.211065 2.787918 3.578297 4.189193 2.778286 10 H 2.791453 2.566289 2.590423 3.872660 2.858540 11 C 4.557839 4.445752 4.472440 5.625159 3.947310 12 H 4.859411 4.926233 4.553334 5.913643 4.280724 13 H 5.153714 4.839528 5.053229 6.233750 4.757369 14 H 5.110573 5.043680 5.179612 6.123673 4.224880 15 O 2.326693 2.642871 3.261690 2.562404 1.372440 16 O 3.619148 3.982096 4.412365 3.888423 2.305168 17 H 3.932092 4.466078 4.697051 3.979562 2.696874 18 H 3.492903 3.848320 3.790322 4.284020 2.150066 19 O 3.031349 3.672360 2.704617 3.858607 2.298025 20 O 3.267522 4.172394 3.079587 3.756024 2.378588 6 7 8 9 10 6 H 0.000000 7 C 1.981591 0.000000 8 C 3.377172 1.513734 0.000000 9 H 3.841935 2.115188 1.092375 0.000000 10 H 3.611380 2.137357 1.091279 1.756492 0.000000 11 C 4.457292 2.527767 1.524437 2.158592 2.160608 12 H 4.499060 2.800965 2.167155 3.067708 2.515481 13 H 5.405955 3.471164 2.165145 2.496180 2.500799 14 H 4.684266 2.782468 2.167844 2.512670 3.069836 15 O 2.286130 2.507992 3.391750 3.141835 3.836509 16 O 2.712461 2.823101 3.876966 3.663578 4.605000 17 H 2.739961 3.433642 4.656028 4.541358 5.301806 18 H 2.381524 1.091501 2.163910 2.524701 3.054798 19 O 1.925545 1.415975 2.397092 3.311544 2.590643 20 O 1.259305 2.218038 3.579935 4.311738 3.820310 11 12 13 14 15 11 C 0.000000 12 H 1.089029 0.000000 13 H 1.089343 1.764516 0.000000 14 H 1.090691 1.763055 1.763278 0.000000 15 O 4.692265 5.230565 5.438854 4.740003 0.000000 16 O 4.843891 5.366566 5.690812 4.578586 1.422581 17 H 5.640371 6.053363 6.539033 5.394421 1.870898 18 H 2.735819 3.073206 3.743230 2.543325 2.625404 19 O 3.019498 2.747924 3.988972 3.436990 3.532502 20 O 4.295221 4.049229 5.311560 4.515397 3.425562 16 17 18 19 20 16 O 0.000000 17 H 0.963880 0.000000 18 H 2.353459 3.008170 0.000000 19 O 3.834759 4.192650 2.061910 0.000000 20 O 3.558715 3.589354 2.507365 1.392892 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 -0.959464 0.376643 1.885458 2 1 0 -0.617667 -0.478909 2.472270 3 1 0 -0.315641 1.227238 2.100566 4 1 0 -1.977576 0.615787 2.186463 5 6 0 -0.900895 0.079125 0.416846 6 1 0 -1.081140 1.203812 -0.270457 7 6 0 0.498372 0.007421 -0.248308 8 6 0 1.570345 -0.730873 0.524472 9 1 0 1.183508 -1.727462 0.749083 10 1 0 1.735209 -0.228022 1.478857 11 6 0 2.879783 -0.840216 -0.248395 12 1 0 3.287507 0.146136 -0.464857 13 1 0 3.620909 -1.396441 0.324331 14 1 0 2.729742 -1.357758 -1.196680 15 8 0 -1.794824 -0.927196 0.148886 16 8 0 -1.846189 -1.209363 -1.244484 17 1 0 -2.614167 -0.694511 -1.516885 18 1 0 0.368673 -0.413656 -1.246930 19 8 0 0.835019 1.379578 -0.342328 20 8 0 -0.300032 1.975879 -0.886599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8733301 1.1662345 1.0572927 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.8637109998 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.8517394136 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000954 -0.000258 -0.000144 Ang= -0.11 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) = -497.813834091 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000000339 -0.000006059 0.000000079 2 1 0.000000166 0.000001466 0.000000537 3 1 -0.000001088 0.000000703 -0.000001754 4 1 -0.000001096 0.000000208 -0.000000468 5 6 0.000000851 -0.000003934 -0.000008239 6 1 0.000012612 0.000020963 0.000018039 7 6 -0.000003396 -0.000019946 0.000010618 8 6 0.000001938 0.000000295 0.000002267 9 1 -0.000001905 0.000001058 0.000000770 10 1 0.000000930 0.000000479 0.000000345 11 6 -0.000000359 -0.000002139 -0.000000124 12 1 -0.000000158 -0.000000722 0.000000047 13 1 0.000000111 0.000000724 0.000001408 14 1 0.000000697 -0.000001062 0.000001403 15 8 -0.000020280 -0.000033949 -0.000076961 16 8 0.000010529 0.000024745 0.000069491 17 1 0.000002229 -0.000001994 0.000006711 18 1 0.000004484 -0.000001102 -0.000001220 19 8 -0.000006270 0.000010655 -0.000007917 20 8 0.000000344 0.000009610 -0.000015032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076961 RMS 0.000015944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081258 RMS 0.000009101 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09013 0.00128 0.00204 0.00246 0.00283 Eigenvalues --- 0.00463 0.01007 0.01206 0.02700 0.02844 Eigenvalues --- 0.03180 0.03600 0.03797 0.04277 0.04413 Eigenvalues --- 0.04515 0.04533 0.04904 0.05845 0.06844 Eigenvalues --- 0.07235 0.10065 0.10436 0.10877 0.12066 Eigenvalues --- 0.12123 0.12448 0.13631 0.13924 0.14449 Eigenvalues --- 0.15939 0.16795 0.17524 0.19431 0.19987 Eigenvalues --- 0.23677 0.25247 0.27216 0.27620 0.28457 Eigenvalues --- 0.29117 0.30071 0.31916 0.32295 0.32517 Eigenvalues --- 0.32707 0.32967 0.33122 0.33412 0.33625 Eigenvalues --- 0.33742 0.33978 0.44434 0.48522 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72423 -0.61438 -0.14146 0.10901 -0.08066 R6 D5 A35 A13 D2 1 0.07059 0.06898 -0.06873 -0.06627 0.06559 RFO step: Lambda0=1.479395148D-10 Lambda=-1.33071149D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121777 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R2 2.05650 0.00000 0.00000 0.00001 0.00001 2.05651 R3 2.05654 0.00000 0.00000 0.00000 0.00000 2.05655 R4 2.83381 0.00000 0.00000 -0.00002 -0.00002 2.83380 R5 2.51397 0.00001 0.00000 0.00004 0.00004 2.51401 R6 2.93092 0.00000 0.00000 -0.00002 -0.00002 2.93089 R7 2.59354 0.00001 0.00000 0.00016 0.00016 2.59369 R8 2.37974 0.00001 0.00000 0.00004 0.00004 2.37978 R9 2.86054 0.00000 0.00000 0.00002 0.00002 2.86056 R10 2.06264 0.00000 0.00000 -0.00001 -0.00001 2.06263 R11 2.67581 0.00002 0.00000 0.00014 0.00014 2.67594 R12 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R13 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R14 2.88077 0.00000 0.00000 -0.00001 -0.00001 2.88076 R15 2.05797 0.00000 0.00000 0.00001 0.00001 2.05798 R16 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R17 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R18 2.68829 -0.00008 0.00000 -0.00044 -0.00044 2.68785 R19 1.82147 -0.00001 0.00000 -0.00005 -0.00005 1.82142 R20 2.63218 0.00000 0.00000 -0.00002 -0.00002 2.63216 A1 1.89746 0.00000 0.00000 -0.00004 -0.00004 1.89742 A2 1.89259 0.00000 0.00000 0.00001 0.00001 1.89260 A3 1.93746 0.00000 0.00000 0.00005 0.00005 1.93751 A4 1.90397 0.00000 0.00000 -0.00001 -0.00001 1.90395 A5 1.90239 0.00000 0.00000 -0.00002 -0.00002 1.90237 A6 1.92945 0.00000 0.00000 0.00001 0.00001 1.92945 A7 1.91022 0.00000 0.00000 0.00010 0.00010 1.91032 A8 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 A9 1.88730 0.00000 0.00000 -0.00002 -0.00002 1.88727 A10 1.51051 0.00000 0.00000 0.00009 0.00009 1.51061 A11 2.01614 0.00001 0.00000 0.00005 0.00005 2.01619 A12 2.06009 0.00000 0.00000 -0.00017 -0.00017 2.05992 A13 2.32822 0.00001 0.00000 0.00012 0.00012 2.32834 A14 2.02919 0.00000 0.00000 0.00001 0.00001 2.02919 A15 1.87864 0.00000 0.00000 0.00001 0.00001 1.87864 A16 1.77029 0.00000 0.00000 0.00008 0.00008 1.77037 A17 1.94235 0.00000 0.00000 0.00005 0.00005 1.94240 A18 1.91577 0.00000 0.00000 -0.00013 -0.00013 1.91564 A19 1.91914 0.00000 0.00000 -0.00002 -0.00002 1.91912 A20 1.87460 0.00000 0.00000 0.00008 0.00008 1.87468 A21 1.90574 0.00000 0.00000 -0.00010 -0.00010 1.90564 A22 1.96541 0.00000 0.00000 0.00001 0.00001 1.96542 A23 1.86927 0.00000 0.00000 -0.00001 -0.00001 1.86926 A24 1.92089 0.00000 0.00000 0.00001 0.00001 1.92090 A25 1.92482 0.00000 0.00000 0.00001 0.00001 1.92483 A26 1.93628 0.00000 0.00000 -0.00001 -0.00001 1.93626 A27 1.93314 0.00000 0.00000 0.00002 0.00002 1.93316 A28 1.93549 0.00000 0.00000 0.00000 0.00000 1.93549 A29 1.88836 0.00000 0.00000 -0.00002 -0.00002 1.88834 A30 1.88437 0.00000 0.00000 0.00002 0.00002 1.88438 A31 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A32 1.93927 -0.00002 0.00000 -0.00009 -0.00009 1.93918 A33 1.77177 -0.00001 0.00000 -0.00009 -0.00009 1.77168 A34 1.82044 0.00001 0.00000 0.00009 0.00009 1.82053 A35 1.62262 -0.00001 0.00000 -0.00011 -0.00011 1.62252 D1 -2.94179 0.00000 0.00000 0.00083 0.00083 -2.94096 D2 -1.25774 0.00000 0.00000 0.00100 0.00100 -1.25674 D3 1.13166 0.00000 0.00000 0.00072 0.00072 1.13237 D4 -0.85228 0.00000 0.00000 0.00079 0.00079 -0.85148 D5 0.83178 0.00000 0.00000 0.00097 0.00097 0.83274 D6 -3.06202 0.00000 0.00000 0.00069 0.00069 -3.06133 D7 1.24033 0.00000 0.00000 0.00077 0.00077 1.24110 D8 2.92438 0.00000 0.00000 0.00094 0.00094 2.92533 D9 -0.96941 0.00000 0.00000 0.00066 0.00066 -0.96875 D10 1.79601 0.00000 0.00000 0.00107 0.00107 1.79708 D11 -0.26646 0.00000 0.00000 0.00102 0.00102 -0.26543 D12 -2.35271 0.00001 0.00000 0.00115 0.00115 -2.35156 D13 0.75010 0.00000 0.00000 -0.00086 -0.00086 0.74924 D14 2.94174 0.00000 0.00000 -0.00078 -0.00078 2.94096 D15 -1.32648 0.00000 0.00000 -0.00077 -0.00077 -1.32724 D16 2.67312 -0.00001 0.00000 -0.00070 -0.00070 2.67242 D17 -1.41843 -0.00001 0.00000 -0.00062 -0.00062 -1.41905 D18 0.59653 -0.00001 0.00000 -0.00060 -0.00060 0.59593 D19 -1.56490 0.00000 0.00000 -0.00063 -0.00063 -1.56553 D20 0.62674 0.00000 0.00000 -0.00055 -0.00055 0.62619 D21 2.64171 0.00000 0.00000 -0.00053 -0.00053 2.64117 D22 3.08390 0.00000 0.00000 0.00005 0.00005 3.08396 D23 0.93727 0.00000 0.00000 -0.00009 -0.00009 0.93718 D24 -0.81303 0.00000 0.00000 -0.00014 -0.00014 -0.81317 D25 -0.20928 0.00000 0.00000 -0.00091 -0.00091 -0.21019 D26 0.94982 0.00000 0.00000 -0.00153 -0.00153 0.94830 D27 -1.07149 0.00000 0.00000 -0.00151 -0.00151 -1.07299 D28 3.06740 0.00000 0.00000 -0.00146 -0.00146 3.06594 D29 -1.20921 0.00000 0.00000 -0.00159 -0.00159 -1.21080 D30 3.05266 0.00000 0.00000 -0.00157 -0.00157 3.05110 D31 0.90836 0.00000 0.00000 -0.00152 -0.00152 0.90684 D32 2.94541 0.00000 0.00000 -0.00150 -0.00150 2.94391 D33 0.92410 0.00000 0.00000 -0.00148 -0.00148 0.92262 D34 -1.22020 0.00000 0.00000 -0.00144 -0.00144 -1.22163 D35 -0.83659 0.00000 0.00000 0.00025 0.00025 -0.83633 D36 -2.99259 0.00000 0.00000 0.00026 0.00026 -2.99233 D37 1.14824 0.00000 0.00000 0.00029 0.00029 1.14854 D38 1.06797 0.00000 0.00000 -0.00101 -0.00101 1.06696 D39 -3.11781 0.00000 0.00000 -0.00103 -0.00103 -3.11883 D40 -1.02598 0.00000 0.00000 -0.00102 -0.00102 -1.02700 D41 -3.12423 0.00000 0.00000 -0.00090 -0.00090 -3.12512 D42 -1.02681 0.00000 0.00000 -0.00092 -0.00092 -1.02773 D43 1.06501 0.00000 0.00000 -0.00091 -0.00091 1.06410 D44 -1.06561 0.00000 0.00000 -0.00090 -0.00090 -1.06651 D45 1.03180 0.00000 0.00000 -0.00092 -0.00092 1.03088 D46 3.12362 0.00000 0.00000 -0.00091 -0.00091 3.12272 D47 -1.69207 0.00000 0.00000 -0.00349 -0.00349 -1.69556 D48 0.62128 0.00000 0.00000 0.00020 0.00020 0.62147 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004799 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-6.646162D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973223 0.478140 1.857827 2 1 0 -0.626662 -0.334202 2.500588 3 1 0 -0.335429 1.345474 2.016735 4 1 0 -1.993391 0.729873 2.141091 5 6 0 -0.910282 0.084203 0.412284 6 1 0 -1.095912 1.159655 -0.348498 7 6 0 0.490566 -0.023309 -0.244640 8 6 0 1.565652 -0.701425 0.577416 9 1 0 1.183953 -1.682459 0.869251 10 1 0 1.726767 -0.133725 1.495377 11 6 0 2.876483 -0.856106 -0.185272 12 1 0 3.278637 0.115358 -0.469041 13 1 0 3.620295 -1.367073 0.424913 14 1 0 2.730428 -1.438741 -1.095661 15 8 0 -1.797751 -0.943174 0.210494 16 8 0 -1.844845 -1.317395 -1.160936 17 1 0 -2.617309 -0.828981 -1.467151 18 1 0 0.365208 -0.511176 -1.212956 19 8 0 0.819194 1.341544 -0.430029 20 8 0 -0.318486 1.893267 -1.014319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092312 0.000000 3 H 1.088256 1.772073 0.000000 4 H 1.088279 1.769023 1.772926 0.000000 5 C 1.499581 2.148608 2.120265 2.139810 0.000000 6 H 2.312441 3.251015 2.491424 2.681088 1.330355 7 C 2.610459 2.980122 2.769414 3.525484 1.550962 8 C 3.078427 2.939335 3.142538 4.142521 2.602831 9 H 3.209187 2.785208 3.576817 4.187175 2.777721 10 H 2.792078 2.566958 2.590849 3.873284 2.859128 11 C 4.557927 4.445026 4.473496 5.625208 3.947258 12 H 4.860478 4.926679 4.555628 5.914786 4.280742 13 H 5.153490 4.838584 5.053668 6.233452 4.757362 14 H 5.110240 5.042129 5.180573 6.123227 4.224692 15 O 2.326732 2.643260 3.261717 2.562141 1.372524 16 O 3.618922 3.982134 4.412120 3.888027 2.304974 17 H 3.932819 4.466591 4.698159 3.979788 2.698170 18 H 3.492829 3.847797 3.790639 4.284020 2.150060 19 O 3.031915 3.672485 2.705517 3.859460 2.298149 20 O 3.268102 4.172669 3.080204 3.757047 2.378683 6 7 8 9 10 6 H 0.000000 7 C 1.981692 0.000000 8 C 3.377108 1.513746 0.000000 9 H 3.841654 2.115258 1.092378 0.000000 10 H 3.611125 2.137298 1.091281 1.756490 0.000000 11 C 4.457562 2.527781 1.524433 2.158595 2.160616 12 H 4.499085 2.800522 2.167146 3.067714 2.515806 13 H 5.406027 3.471197 2.165156 2.496531 2.500498 14 H 4.685167 2.782924 2.167838 2.512342 3.069834 15 O 2.286250 2.507926 3.391984 3.141825 3.837755 16 O 2.712329 2.822835 3.877212 3.664499 4.605810 17 H 2.742391 3.435481 4.657648 4.542774 5.303862 18 H 2.381981 1.091497 2.163953 2.525438 3.054731 19 O 1.925451 1.416047 2.397054 3.311460 2.589845 20 O 1.259323 2.218161 3.579948 4.311725 3.819730 11 12 13 14 15 11 C 0.000000 12 H 1.089034 0.000000 13 H 1.089344 1.764507 0.000000 14 H 1.090690 1.763068 1.763277 0.000000 15 O 4.691767 5.229911 5.438832 4.738779 0.000000 16 O 4.843103 5.364845 5.690794 4.577347 1.422350 17 H 5.641427 6.053939 6.540425 5.395192 1.870618 18 H 2.735254 3.071486 3.743096 2.543305 2.625114 19 O 3.020266 2.748439 3.989198 3.438875 3.532507 20 O 4.295835 4.049393 5.311799 4.517164 3.425461 16 17 18 19 20 16 O 0.000000 17 H 0.963855 0.000000 18 H 2.353089 3.010153 0.000000 19 O 3.834225 4.194801 2.061953 0.000000 20 O 3.558035 3.591695 2.507636 1.392878 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 -0.959499 0.374869 1.885918 2 1 0 -0.616704 -0.480836 2.471927 3 1 0 -0.316518 1.225935 2.101704 4 1 0 -1.977808 0.612701 2.187303 5 6 0 -0.900845 0.078784 0.417029 6 1 0 -1.081369 1.204036 -0.269311 7 6 0 0.498441 0.007853 -0.248140 8 6 0 1.570771 -0.730102 0.524490 9 1 0 1.183860 -1.726391 0.750315 10 1 0 1.736426 -0.226398 1.478291 11 6 0 2.879623 -0.840468 -0.249217 12 1 0 3.286945 0.145615 -0.467674 13 1 0 3.621346 -1.395530 0.323865 14 1 0 2.728952 -1.359667 -1.196494 15 8 0 -1.794475 -0.927667 0.148132 16 8 0 -1.845636 -1.208451 -1.245289 17 1 0 -2.615715 -0.696192 -1.516558 18 1 0 0.368929 -0.413012 -1.246872 19 8 0 0.834633 1.380218 -0.341833 20 8 0 -0.300682 1.976416 -0.885633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8730421 1.1662691 1.0573622 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.8612366844 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.8492660121 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 -0.000029 -0.000093 Ang= -0.03 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) = -497.813834073 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000002646 0.000002600 0.000000409 2 1 -0.000002650 -0.000000142 -0.000000421 3 1 0.000000724 -0.000000731 0.000000034 4 1 0.000000238 0.000001305 -0.000001621 5 6 -0.000015175 -0.000011054 0.000002554 6 1 -0.000008401 -0.000009372 -0.000003311 7 6 0.000001793 0.000016646 -0.000003246 8 6 -0.000000173 -0.000001115 -0.000001446 9 1 0.000001600 -0.000000831 -0.000001611 10 1 -0.000003413 -0.000000929 0.000001057 11 6 0.000000767 0.000001007 0.000001383 12 1 0.000000769 -0.000000329 0.000002229 13 1 -0.000000892 -0.000001735 0.000000356 14 1 0.000000089 0.000001356 0.000000270 15 8 0.000022888 0.000039433 0.000057462 16 8 -0.000005187 -0.000024943 -0.000053950 17 1 0.000000864 0.000005886 -0.000007001 18 1 -0.000000120 -0.000001373 -0.000000898 19 8 -0.000000804 -0.000009916 0.000000216 20 8 0.000004436 -0.000005763 0.000007536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057462 RMS 0.000012987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062554 RMS 0.000007244 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09016 0.00180 0.00204 0.00255 0.00276 Eigenvalues --- 0.00537 0.01031 0.01209 0.02699 0.02846 Eigenvalues --- 0.03180 0.03601 0.03797 0.04277 0.04413 Eigenvalues --- 0.04515 0.04533 0.04904 0.05846 0.06844 Eigenvalues --- 0.07236 0.10066 0.10438 0.10880 0.12066 Eigenvalues --- 0.12123 0.12452 0.13630 0.13924 0.14450 Eigenvalues --- 0.15939 0.16787 0.17500 0.19433 0.19987 Eigenvalues --- 0.23674 0.25266 0.27201 0.27610 0.28461 Eigenvalues --- 0.29120 0.30078 0.31926 0.32295 0.32519 Eigenvalues --- 0.32707 0.32967 0.33124 0.33413 0.33627 Eigenvalues --- 0.33745 0.33982 0.44472 0.48518 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72444 -0.61414 -0.14124 0.10916 -0.08089 R6 D5 A35 D2 A13 1 0.07054 0.06944 -0.06900 0.06605 -0.06603 RFO step: Lambda0=1.341802849D-10 Lambda=-7.88280565D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075958 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05650 R3 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R4 2.83380 0.00000 0.00000 0.00001 0.00001 2.83380 R5 2.51401 -0.00001 0.00000 -0.00002 -0.00002 2.51399 R6 2.93089 0.00000 0.00000 0.00001 0.00001 2.93091 R7 2.59369 -0.00003 0.00000 -0.00007 -0.00007 2.59362 R8 2.37978 0.00000 0.00000 0.00000 0.00000 2.37977 R9 2.86056 0.00000 0.00000 -0.00001 -0.00001 2.86056 R10 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R11 2.67594 -0.00001 0.00000 -0.00005 -0.00005 2.67589 R12 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R13 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R14 2.88076 0.00000 0.00000 0.00000 0.00000 2.88077 R15 2.05798 0.00000 0.00000 -0.00001 -0.00001 2.05797 R16 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R17 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R18 2.68785 0.00006 0.00000 0.00014 0.00014 2.68800 R19 1.82142 0.00000 0.00000 0.00003 0.00003 1.82145 R20 2.63216 0.00000 0.00000 0.00001 0.00001 2.63216 A1 1.89742 0.00000 0.00000 0.00003 0.00003 1.89745 A2 1.89260 0.00000 0.00000 -0.00001 -0.00001 1.89259 A3 1.93751 0.00000 0.00000 -0.00002 -0.00002 1.93750 A4 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A5 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A6 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A7 1.91032 0.00000 0.00000 -0.00009 -0.00009 1.91023 A8 2.05377 0.00000 0.00000 0.00001 0.00001 2.05378 A9 1.88727 0.00000 0.00000 0.00002 0.00002 1.88730 A10 1.51061 0.00000 0.00000 -0.00001 -0.00001 1.51060 A11 2.01619 0.00000 0.00000 -0.00005 -0.00005 2.01613 A12 2.05992 0.00000 0.00000 0.00009 0.00009 2.06001 A13 2.32834 -0.00001 0.00000 -0.00003 -0.00003 2.32831 A14 2.02919 0.00000 0.00000 -0.00001 -0.00001 2.02919 A15 1.87864 0.00000 0.00000 0.00000 0.00000 1.87864 A16 1.77037 0.00000 0.00000 -0.00001 -0.00001 1.77036 A17 1.94240 0.00000 0.00000 -0.00004 -0.00004 1.94236 A18 1.91564 0.00000 0.00000 0.00005 0.00005 1.91569 A19 1.91912 0.00000 0.00000 0.00001 0.00001 1.91913 A20 1.87468 0.00000 0.00000 -0.00005 -0.00005 1.87463 A21 1.90564 0.00000 0.00000 0.00006 0.00006 1.90570 A22 1.96542 0.00000 0.00000 0.00000 0.00000 1.96542 A23 1.86926 0.00000 0.00000 0.00001 0.00001 1.86927 A24 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A25 1.92483 0.00000 0.00000 -0.00001 -0.00001 1.92482 A26 1.93626 0.00000 0.00000 0.00001 0.00001 1.93627 A27 1.93316 0.00000 0.00000 -0.00001 -0.00001 1.93314 A28 1.93549 0.00000 0.00000 0.00000 0.00000 1.93549 A29 1.88834 0.00000 0.00000 0.00001 0.00001 1.88835 A30 1.88438 0.00000 0.00000 -0.00001 -0.00001 1.88437 A31 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A32 1.93918 0.00001 0.00000 0.00008 0.00008 1.93926 A33 1.77168 0.00001 0.00000 0.00011 0.00011 1.77179 A34 1.82053 0.00000 0.00000 -0.00002 -0.00002 1.82051 A35 1.62252 0.00000 0.00000 0.00002 0.00002 1.62253 D1 -2.94096 0.00000 0.00000 -0.00052 -0.00052 -2.94148 D2 -1.25674 0.00000 0.00000 -0.00058 -0.00058 -1.25732 D3 1.13237 0.00000 0.00000 -0.00041 -0.00041 1.13197 D4 -0.85148 0.00000 0.00000 -0.00049 -0.00049 -0.85198 D5 0.83274 0.00000 0.00000 -0.00056 -0.00056 0.83219 D6 -3.06133 0.00000 0.00000 -0.00038 -0.00038 -3.06171 D7 1.24110 0.00000 0.00000 -0.00050 -0.00050 1.24061 D8 2.92533 0.00000 0.00000 -0.00056 -0.00056 2.92477 D9 -0.96875 0.00000 0.00000 -0.00038 -0.00038 -0.96913 D10 1.79708 0.00000 0.00000 -0.00014 -0.00014 1.79694 D11 -0.26543 0.00000 0.00000 -0.00014 -0.00014 -0.26558 D12 -2.35156 0.00000 0.00000 -0.00022 -0.00022 -2.35179 D13 0.74924 0.00000 0.00000 0.00025 0.00025 0.74950 D14 2.94096 0.00000 0.00000 0.00020 0.00020 2.94116 D15 -1.32724 0.00000 0.00000 0.00021 0.00021 -1.32704 D16 2.67242 0.00000 0.00000 0.00015 0.00015 2.67256 D17 -1.41905 0.00000 0.00000 0.00009 0.00009 -1.41896 D18 0.59593 0.00000 0.00000 0.00010 0.00010 0.59603 D19 -1.56553 0.00000 0.00000 0.00009 0.00009 -1.56543 D20 0.62619 0.00000 0.00000 0.00004 0.00004 0.62623 D21 2.64117 0.00000 0.00000 0.00005 0.00005 2.64122 D22 3.08396 0.00000 0.00000 0.00009 0.00009 3.08404 D23 0.93718 0.00000 0.00000 0.00023 0.00023 0.93740 D24 -0.81317 0.00000 0.00000 0.00022 0.00022 -0.81294 D25 -0.21019 0.00000 0.00000 0.00012 0.00012 -0.21007 D26 0.94830 0.00000 0.00000 0.00095 0.00095 0.94925 D27 -1.07299 0.00000 0.00000 0.00094 0.00094 -1.07205 D28 3.06594 0.00000 0.00000 0.00091 0.00091 3.06685 D29 -1.21080 0.00000 0.00000 0.00099 0.00099 -1.20981 D30 3.05110 0.00000 0.00000 0.00098 0.00098 3.05207 D31 0.90684 0.00000 0.00000 0.00094 0.00094 0.90779 D32 2.94391 0.00000 0.00000 0.00096 0.00096 2.94487 D33 0.92262 0.00000 0.00000 0.00095 0.00095 0.92357 D34 -1.22163 0.00000 0.00000 0.00092 0.00092 -1.22071 D35 -0.83633 0.00000 0.00000 -0.00005 -0.00005 -0.83638 D36 -2.99233 0.00000 0.00000 -0.00006 -0.00006 -2.99239 D37 1.14854 0.00000 0.00000 -0.00005 -0.00005 1.14849 D38 1.06696 0.00000 0.00000 0.00062 0.00062 1.06758 D39 -3.11883 0.00000 0.00000 0.00063 0.00063 -3.11820 D40 -1.02700 0.00000 0.00000 0.00063 0.00063 -1.02637 D41 -3.12512 0.00000 0.00000 0.00055 0.00055 -3.12457 D42 -1.02773 0.00000 0.00000 0.00056 0.00056 -1.02717 D43 1.06410 0.00000 0.00000 0.00056 0.00056 1.06466 D44 -1.06651 0.00000 0.00000 0.00055 0.00055 -1.06596 D45 1.03088 0.00000 0.00000 0.00056 0.00056 1.03145 D46 3.12272 0.00000 0.00000 0.00056 0.00056 3.12327 D47 -1.69556 0.00001 0.00000 0.00300 0.00300 -1.69256 D48 0.62147 0.00000 0.00000 -0.00001 -0.00001 0.62146 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002696 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-3.934694D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973088 0.478454 1.857835 2 1 0 -0.626962 -0.333872 2.500848 3 1 0 -0.334839 1.345506 2.016443 4 1 0 -1.993119 0.730817 2.141028 5 6 0 -0.910381 0.083998 0.412419 6 1 0 -1.096084 1.159250 -0.348614 7 6 0 0.490358 -0.023739 -0.244718 8 6 0 1.565499 -0.701855 0.577258 9 1 0 1.184082 -1.683193 0.868431 10 1 0 1.726182 -0.134623 1.495583 11 6 0 2.876583 -0.855633 -0.185182 12 1 0 3.278753 0.116153 -0.467810 13 1 0 3.620230 -1.367189 0.424709 14 1 0 2.730862 -1.437321 -1.096230 15 8 0 -1.798001 -0.943281 0.211072 16 8 0 -1.845295 -1.318136 -1.160257 17 1 0 -2.616044 -0.827554 -1.467380 18 1 0 0.364805 -0.511772 -1.212927 19 8 0 0.819041 1.341035 -0.430388 20 8 0 -0.318688 1.892702 -1.014643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092311 0.000000 3 H 1.088255 1.772087 0.000000 4 H 1.088278 1.769017 1.772924 0.000000 5 C 1.499584 2.148599 2.120270 2.139810 0.000000 6 H 2.312364 3.250988 2.491522 2.680773 1.330347 7 C 2.610479 2.980389 2.769229 3.525451 1.550970 8 C 3.078543 2.939812 3.142327 4.142667 2.602828 9 H 3.210143 2.786634 3.577438 4.188264 2.778072 10 H 2.791622 2.566622 2.590344 3.872828 2.858759 11 C 4.557814 4.445426 4.472738 5.625129 3.947293 12 H 4.859840 4.926466 4.554215 5.914093 4.280734 13 H 5.153525 4.839085 5.053207 6.233545 4.757366 14 H 5.110376 5.042971 5.179902 6.123452 4.224818 15 O 2.326723 2.643064 3.261710 2.562305 1.372484 16 O 3.619027 3.982060 4.412243 3.888257 2.305072 17 H 3.932177 4.466207 4.697139 3.979594 2.697010 18 H 3.492862 3.848035 3.790490 4.284023 2.150068 19 O 3.031788 3.672653 2.705262 3.859118 2.298122 20 O 3.267945 4.172690 3.080124 3.756588 2.378659 6 7 8 9 10 6 H 0.000000 7 C 1.981680 0.000000 8 C 3.377124 1.513741 0.000000 9 H 3.841853 2.115216 1.092376 0.000000 10 H 3.611143 2.137336 1.091280 1.756491 0.000000 11 C 4.457414 2.527777 1.524435 2.158591 2.160612 12 H 4.499051 2.800801 2.167152 3.067709 2.515607 13 H 5.405973 3.471180 2.165148 2.496311 2.500682 14 H 4.684723 2.782651 2.167844 2.512544 3.069837 15 O 2.286170 2.507966 3.391977 3.142039 3.837156 16 O 2.712475 2.822934 3.877148 3.664146 4.605393 17 H 2.740312 3.433767 4.656355 4.541925 5.302286 18 H 2.381921 1.091499 2.163923 2.524974 3.054770 19 O 1.925470 1.416020 2.397070 3.311516 2.590335 20 O 1.259322 2.218127 3.579949 4.311764 3.820049 11 12 13 14 15 11 C 0.000000 12 H 1.089031 0.000000 13 H 1.089343 1.764512 0.000000 14 H 1.090690 1.763059 1.763278 0.000000 15 O 4.692167 5.230365 5.438986 4.739591 0.000000 16 O 4.843636 5.365869 5.690913 4.578157 1.422426 17 H 5.640370 6.052963 6.539291 5.394347 1.870772 18 H 2.735604 3.072554 3.743179 2.543322 2.625205 19 O 3.019760 2.748076 3.989026 3.437683 3.532489 20 O 4.295475 4.049288 5.311657 4.516134 3.425427 16 17 18 19 20 16 O 0.000000 17 H 0.963871 0.000000 18 H 2.353198 3.008309 0.000000 19 O 3.834396 4.192606 2.061939 0.000000 20 O 3.558260 3.589236 2.507583 1.392881 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 -0.959404 0.374820 1.885937 2 1 0 -0.617219 -0.481144 2.471923 3 1 0 -0.315882 1.225458 2.101788 4 1 0 -1.977575 0.613309 2.187269 5 6 0 -0.900863 0.078742 0.417038 6 1 0 -1.081238 1.204088 -0.269172 7 6 0 0.498377 0.007662 -0.248230 8 6 0 1.570578 -0.730713 0.524168 9 1 0 1.183791 -1.727294 0.748902 10 1 0 1.735761 -0.227870 1.478503 11 6 0 2.879760 -0.840084 -0.249127 12 1 0 3.287255 0.146270 -0.466018 13 1 0 3.621179 -1.396020 0.323499 14 1 0 2.729465 -1.357928 -1.197206 15 8 0 -1.794745 -0.927425 0.148122 16 8 0 -1.845994 -1.208327 -1.245350 17 1 0 -2.614248 -0.693653 -1.517278 18 1 0 0.368724 -0.412990 -1.247035 19 8 0 0.834813 1.379957 -0.341667 20 8 0 -0.300412 1.976447 -0.885342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8732653 1.1662090 1.0573444 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.8636499783 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.8516783152 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000008 0.000046 Ang= -0.01 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) = -497.813834121 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 -0.000000062 -0.000000176 -0.000000125 2 1 -0.000000646 0.000000068 -0.000000218 3 1 -0.000000449 0.000000116 -0.000000199 4 1 -0.000000389 0.000000181 -0.000000864 5 6 -0.000002662 -0.000002736 -0.000000027 6 1 -0.000000576 -0.000000431 0.000000928 7 6 0.000000122 0.000001812 0.000000416 8 6 0.000000085 -0.000000197 0.000000030 9 1 -0.000000567 -0.000000067 0.000000056 10 1 -0.000000425 -0.000000377 0.000000370 11 6 -0.000000036 -0.000000439 0.000000767 12 1 0.000000201 -0.000000447 0.000000881 13 1 -0.000000244 -0.000000361 0.000000979 14 1 0.000000262 -0.000000381 0.000000764 15 8 0.000002350 0.000006546 0.000006040 16 8 0.000000662 -0.000001839 -0.000007468 17 1 -0.000000264 0.000000409 -0.000001548 18 1 0.000001186 -0.000000227 -0.000000363 19 8 -0.000000581 -0.000000994 -0.000000238 20 8 0.000002034 -0.000000461 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007468 RMS 0.000001733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007699 RMS 0.000000922 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09029 0.00152 0.00203 0.00262 0.00278 Eigenvalues --- 0.00545 0.00980 0.01202 0.02702 0.02846 Eigenvalues --- 0.03181 0.03601 0.03797 0.04277 0.04413 Eigenvalues --- 0.04515 0.04533 0.04904 0.05847 0.06845 Eigenvalues --- 0.07237 0.10065 0.10439 0.10883 0.12067 Eigenvalues --- 0.12123 0.12462 0.13630 0.13925 0.14451 Eigenvalues --- 0.15940 0.16802 0.17585 0.19434 0.19988 Eigenvalues --- 0.23692 0.25271 0.27232 0.27623 0.28462 Eigenvalues --- 0.29150 0.30084 0.32081 0.32295 0.32529 Eigenvalues --- 0.32707 0.32967 0.33124 0.33413 0.33628 Eigenvalues --- 0.33745 0.33981 0.44522 0.48521 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72430 -0.61437 -0.14135 0.10933 -0.07975 R6 D5 A35 A13 D2 1 0.07053 0.06939 -0.06901 -0.06603 0.06598 RFO step: Lambda0=1.236834940D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R2 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R3 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R4 2.83380 0.00000 0.00000 0.00000 0.00000 2.83381 R5 2.51399 0.00000 0.00000 0.00000 0.00000 2.51399 R6 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 R7 2.59362 0.00000 0.00000 -0.00002 -0.00002 2.59360 R8 2.37977 0.00000 0.00000 -0.00001 -0.00001 2.37977 R9 2.86056 0.00000 0.00000 0.00000 0.00000 2.86056 R10 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R11 2.67589 0.00000 0.00000 -0.00001 -0.00001 2.67588 R12 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R13 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R14 2.88077 0.00000 0.00000 0.00000 0.00000 2.88076 R15 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R16 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R17 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R18 2.68800 0.00001 0.00000 0.00004 0.00004 2.68803 R19 1.82145 0.00000 0.00000 0.00000 0.00000 1.82145 R20 2.63216 0.00000 0.00000 0.00000 0.00000 2.63216 A1 1.89745 0.00000 0.00000 0.00000 0.00000 1.89745 A2 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A3 1.93750 0.00000 0.00000 0.00000 0.00000 1.93750 A4 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A5 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A6 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A7 1.91023 0.00000 0.00000 0.00000 0.00000 1.91022 A8 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 A9 1.88730 0.00000 0.00000 0.00000 0.00000 1.88730 A10 1.51060 0.00000 0.00000 0.00000 0.00000 1.51060 A11 2.01613 0.00000 0.00000 -0.00001 -0.00001 2.01612 A12 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 A13 2.32831 0.00000 0.00000 0.00000 0.00000 2.32831 A14 2.02919 0.00000 0.00000 0.00000 0.00000 2.02919 A15 1.87864 0.00000 0.00000 0.00001 0.00001 1.87865 A16 1.77036 0.00000 0.00000 0.00000 0.00000 1.77036 A17 1.94236 0.00000 0.00000 -0.00001 -0.00001 1.94236 A18 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A19 1.91913 0.00000 0.00000 0.00000 0.00000 1.91913 A20 1.87463 0.00000 0.00000 0.00000 0.00000 1.87463 A21 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570 A22 1.96542 0.00000 0.00000 0.00000 0.00000 1.96541 A23 1.86927 0.00000 0.00000 0.00000 0.00000 1.86927 A24 1.92089 0.00000 0.00000 0.00000 0.00000 1.92089 A25 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A26 1.93627 0.00000 0.00000 0.00000 0.00000 1.93627 A27 1.93314 0.00000 0.00000 0.00000 0.00000 1.93315 A28 1.93549 0.00000 0.00000 0.00000 0.00000 1.93549 A29 1.88835 0.00000 0.00000 0.00000 0.00000 1.88835 A30 1.88437 0.00000 0.00000 0.00000 0.00000 1.88438 A31 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A32 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A33 1.77179 0.00000 0.00000 -0.00001 -0.00001 1.77178 A34 1.82051 0.00000 0.00000 0.00000 0.00000 1.82051 A35 1.62253 0.00000 0.00000 0.00000 0.00000 1.62254 D1 -2.94148 0.00000 0.00000 0.00006 0.00006 -2.94142 D2 -1.25732 0.00000 0.00000 0.00006 0.00006 -1.25726 D3 1.13197 0.00000 0.00000 0.00007 0.00007 1.13204 D4 -0.85198 0.00000 0.00000 0.00006 0.00006 -0.85192 D5 0.83219 0.00000 0.00000 0.00006 0.00006 0.83225 D6 -3.06171 0.00000 0.00000 0.00007 0.00007 -3.06164 D7 1.24061 0.00000 0.00000 0.00006 0.00006 1.24066 D8 2.92477 0.00000 0.00000 0.00006 0.00006 2.92483 D9 -0.96913 0.00000 0.00000 0.00007 0.00007 -0.96906 D10 1.79694 0.00000 0.00000 0.00003 0.00003 1.79697 D11 -0.26558 0.00000 0.00000 0.00003 0.00003 -0.26554 D12 -2.35179 0.00000 0.00000 0.00002 0.00002 -2.35177 D13 0.74950 0.00000 0.00000 -0.00001 -0.00001 0.74948 D14 2.94116 0.00000 0.00000 -0.00001 -0.00001 2.94115 D15 -1.32704 0.00000 0.00000 -0.00001 -0.00001 -1.32705 D16 2.67256 0.00000 0.00000 -0.00002 -0.00002 2.67255 D17 -1.41896 0.00000 0.00000 -0.00002 -0.00002 -1.41898 D18 0.59603 0.00000 0.00000 -0.00001 -0.00001 0.59601 D19 -1.56543 0.00000 0.00000 -0.00002 -0.00002 -1.56545 D20 0.62623 0.00000 0.00000 -0.00002 -0.00002 0.62621 D21 2.64122 0.00000 0.00000 -0.00002 -0.00002 2.64120 D22 3.08404 0.00000 0.00000 0.00006 0.00006 3.08410 D23 0.93740 0.00000 0.00000 0.00007 0.00007 0.93748 D24 -0.81294 0.00000 0.00000 0.00007 0.00007 -0.81288 D25 -0.21007 0.00000 0.00000 -0.00003 -0.00003 -0.21010 D26 0.94925 0.00000 0.00000 -0.00005 -0.00005 0.94920 D27 -1.07205 0.00000 0.00000 -0.00005 -0.00005 -1.07210 D28 3.06685 0.00000 0.00000 -0.00005 -0.00005 3.06680 D29 -1.20981 0.00000 0.00000 -0.00006 -0.00006 -1.20987 D30 3.05207 0.00000 0.00000 -0.00006 -0.00006 3.05202 D31 0.90779 0.00000 0.00000 -0.00005 -0.00005 0.90773 D32 2.94487 0.00000 0.00000 -0.00005 -0.00005 2.94482 D33 0.92357 0.00000 0.00000 -0.00005 -0.00005 0.92352 D34 -1.22071 0.00000 0.00000 -0.00005 -0.00005 -1.22076 D35 -0.83638 0.00000 0.00000 0.00000 0.00000 -0.83638 D36 -2.99239 0.00000 0.00000 0.00000 0.00000 -2.99239 D37 1.14849 0.00000 0.00000 0.00001 0.00001 1.14850 D38 1.06758 0.00000 0.00000 -0.00008 -0.00008 1.06751 D39 -3.11820 0.00000 0.00000 -0.00008 -0.00008 -3.11828 D40 -1.02637 0.00000 0.00000 -0.00008 -0.00008 -1.02645 D41 -3.12457 0.00000 0.00000 -0.00007 -0.00007 -3.12464 D42 -1.02717 0.00000 0.00000 -0.00008 -0.00008 -1.02724 D43 1.06466 0.00000 0.00000 -0.00007 -0.00007 1.06459 D44 -1.06596 0.00000 0.00000 -0.00007 -0.00007 -1.06603 D45 1.03145 0.00000 0.00000 -0.00007 -0.00007 1.03137 D46 3.12327 0.00000 0.00000 -0.00007 -0.00007 3.12320 D47 -1.69256 0.00000 0.00000 -0.00014 -0.00014 -1.69270 D48 0.62146 0.00000 0.00000 0.00001 0.00001 0.62147 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-3.473193D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4996 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3303 -DE/DX = 0.0 ! ! R6 R(5,7) 1.551 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3725 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2593 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5137 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,19) 1.416 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0924 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0913 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5244 -DE/DX = 0.0 ! ! R15 R(11,12) 1.089 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4224 -DE/DX = 0.0 ! ! R19 R(16,17) 0.9639 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7158 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4376 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0105 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0884 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.9978 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5493 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.4479 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6732 -DE/DX = 0.0 ! ! A9 A(1,5,15) 108.1341 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.5508 -DE/DX = 0.0 ! ! A11 A(6,5,15) 115.5159 -DE/DX = 0.0 ! ! A12 A(7,5,15) 118.0299 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.4023 -DE/DX = 0.0 ! ! A14 A(5,7,8) 116.2638 -DE/DX = 0.0 ! ! A15 A(5,7,18) 107.6384 -DE/DX = 0.0 ! ! A16 A(5,7,19) 101.434 -DE/DX = 0.0 ! ! A17 A(8,7,18) 111.2892 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.7611 -DE/DX = 0.0 ! ! A19 A(18,7,19) 109.9579 -DE/DX = 0.0 ! ! A20 A(7,8,9) 107.4085 -DE/DX = 0.0 ! ! A21 A(7,8,10) 109.1886 -DE/DX = 0.0 ! ! A22 A(7,8,11) 112.61 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.101 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.059 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.2841 -DE/DX = 0.0 ! ! A26 A(8,11,12) 110.9401 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.761 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.8954 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.1944 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.9667 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9637 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.1115 -DE/DX = 0.0 ! ! A33 A(15,16,17) 101.5163 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.3078 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.9644 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -168.5344 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -72.039 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 64.8571 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.8147 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 47.6808 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) -175.4232 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 71.0814 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 167.5769 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -55.5271 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 102.957 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -15.2164 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -134.7475 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 42.943 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 168.5159 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -76.0338 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 153.1266 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -81.3005 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 34.1499 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -89.6926 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) 35.8804 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 151.3307 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) 176.7027 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) 53.7093 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) -46.5782 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -12.036 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) 54.3879 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -61.4242 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) 175.7174 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) -69.3171 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 174.8709 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) 52.0124 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 168.7288 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) 52.9167 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -69.9417 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -47.9211 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -171.4512 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 65.8036 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 61.1679 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -178.6597 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -58.8069 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.0246 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -58.8523 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 61.0006 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.0748 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 59.0975 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.9504 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) -96.9764 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) 35.607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973088 0.478454 1.857835 2 1 0 -0.626962 -0.333872 2.500848 3 1 0 -0.334839 1.345506 2.016443 4 1 0 -1.993119 0.730817 2.141028 5 6 0 -0.910381 0.083998 0.412419 6 1 0 -1.096084 1.159250 -0.348614 7 6 0 0.490358 -0.023739 -0.244718 8 6 0 1.565499 -0.701855 0.577258 9 1 0 1.184082 -1.683193 0.868431 10 1 0 1.726182 -0.134623 1.495583 11 6 0 2.876583 -0.855633 -0.185182 12 1 0 3.278753 0.116153 -0.467810 13 1 0 3.620230 -1.367189 0.424709 14 1 0 2.730862 -1.437321 -1.096230 15 8 0 -1.798001 -0.943281 0.211072 16 8 0 -1.845295 -1.318136 -1.160257 17 1 0 -2.616044 -0.827554 -1.467380 18 1 0 0.364805 -0.511772 -1.212927 19 8 0 0.819041 1.341035 -0.430388 20 8 0 -0.318688 1.892702 -1.014643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092311 0.000000 3 H 1.088255 1.772087 0.000000 4 H 1.088278 1.769017 1.772924 0.000000 5 C 1.499584 2.148599 2.120270 2.139810 0.000000 6 H 2.312364 3.250988 2.491522 2.680773 1.330347 7 C 2.610479 2.980389 2.769229 3.525451 1.550970 8 C 3.078543 2.939812 3.142327 4.142667 2.602828 9 H 3.210143 2.786634 3.577438 4.188264 2.778072 10 H 2.791622 2.566622 2.590344 3.872828 2.858759 11 C 4.557814 4.445426 4.472738 5.625129 3.947293 12 H 4.859840 4.926466 4.554215 5.914093 4.280734 13 H 5.153525 4.839085 5.053207 6.233545 4.757366 14 H 5.110376 5.042971 5.179902 6.123452 4.224818 15 O 2.326723 2.643064 3.261710 2.562305 1.372484 16 O 3.619027 3.982060 4.412243 3.888257 2.305072 17 H 3.932177 4.466207 4.697139 3.979594 2.697010 18 H 3.492862 3.848035 3.790490 4.284023 2.150068 19 O 3.031788 3.672653 2.705262 3.859118 2.298122 20 O 3.267945 4.172690 3.080124 3.756588 2.378659 6 7 8 9 10 6 H 0.000000 7 C 1.981680 0.000000 8 C 3.377124 1.513741 0.000000 9 H 3.841853 2.115216 1.092376 0.000000 10 H 3.611143 2.137336 1.091280 1.756491 0.000000 11 C 4.457414 2.527777 1.524435 2.158591 2.160612 12 H 4.499051 2.800801 2.167152 3.067709 2.515607 13 H 5.405973 3.471180 2.165148 2.496311 2.500682 14 H 4.684723 2.782651 2.167844 2.512544 3.069837 15 O 2.286170 2.507966 3.391977 3.142039 3.837156 16 O 2.712475 2.822934 3.877148 3.664146 4.605393 17 H 2.740312 3.433767 4.656355 4.541925 5.302286 18 H 2.381921 1.091499 2.163923 2.524974 3.054770 19 O 1.925470 1.416020 2.397070 3.311516 2.590335 20 O 1.259322 2.218127 3.579949 4.311764 3.820049 11 12 13 14 15 11 C 0.000000 12 H 1.089031 0.000000 13 H 1.089343 1.764512 0.000000 14 H 1.090690 1.763059 1.763278 0.000000 15 O 4.692167 5.230365 5.438986 4.739591 0.000000 16 O 4.843636 5.365869 5.690913 4.578157 1.422426 17 H 5.640370 6.052963 6.539291 5.394347 1.870772 18 H 2.735604 3.072554 3.743179 2.543322 2.625205 19 O 3.019760 2.748076 3.989026 3.437683 3.532489 20 O 4.295475 4.049288 5.311657 4.516134 3.425427 16 17 18 19 20 16 O 0.000000 17 H 0.963871 0.000000 18 H 2.353198 3.008309 0.000000 19 O 3.834396 4.192606 2.061939 0.000000 20 O 3.558260 3.589236 2.507583 1.392881 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 -0.959404 0.374820 1.885937 2 1 0 -0.617219 -0.481144 2.471923 3 1 0 -0.315882 1.225458 2.101788 4 1 0 -1.977575 0.613309 2.187269 5 6 0 -0.900863 0.078742 0.417038 6 1 0 -1.081238 1.204088 -0.269172 7 6 0 0.498377 0.007662 -0.248230 8 6 0 1.570578 -0.730713 0.524168 9 1 0 1.183791 -1.727294 0.748902 10 1 0 1.735761 -0.227870 1.478503 11 6 0 2.879760 -0.840084 -0.249127 12 1 0 3.287255 0.146270 -0.466018 13 1 0 3.621179 -1.396020 0.323499 14 1 0 2.729465 -1.357928 -1.197206 15 8 0 -1.794745 -0.927425 0.148122 16 8 0 -1.845994 -1.208327 -1.245350 17 1 0 -2.614248 -0.693653 -1.517278 18 1 0 0.368724 -0.412990 -1.247035 19 8 0 0.834813 1.379957 -0.341667 20 8 0 -0.300412 1.976447 -0.885342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8732653 1.1662090 1.0573444 ********************************************************************** 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 -- -19.35906 -19.33658 -19.31855 -19.30282 -10.37500 Alpha occ. eigenvalues -- -10.35325 -10.29902 -10.29761 -10.27987 -1.27800 Alpha occ. eigenvalues -- -1.24699 -1.06132 -0.98606 -0.89316 -0.86622 Alpha occ. eigenvalues -- -0.79818 -0.73250 -0.69379 -0.64807 -0.63877 Alpha occ. eigenvalues -- -0.59131 -0.58263 -0.55827 -0.54941 -0.52707 Alpha occ. eigenvalues -- -0.51346 -0.49867 -0.49347 -0.47749 -0.46062 Alpha occ. eigenvalues -- -0.45652 -0.43703 -0.42440 -0.41804 -0.40593 Alpha occ. eigenvalues -- -0.33915 -0.30644 Alpha virt. eigenvalues -- 0.02778 0.03148 0.03468 0.04542 0.05096 Alpha virt. eigenvalues -- 0.05517 0.06199 0.06572 0.06878 0.07496 Alpha virt. eigenvalues -- 0.07905 0.08509 0.09676 0.10572 0.11246 Alpha virt. eigenvalues -- 0.11636 0.11877 0.12104 0.12607 0.13455 Alpha virt. eigenvalues -- 0.13591 0.14142 0.14497 0.14722 0.14826 Alpha virt. eigenvalues -- 0.15117 0.15900 0.16584 0.17246 0.17739 Alpha virt. eigenvalues -- 0.18368 0.19258 0.19679 0.20480 0.20801 Alpha virt. eigenvalues -- 0.21438 0.21750 0.22238 0.22653 0.23342 Alpha virt. eigenvalues -- 0.23831 0.24279 0.24762 0.25128 0.25552 Alpha virt. eigenvalues -- 0.25888 0.25981 0.27227 0.27515 0.28157 Alpha virt. eigenvalues -- 0.28514 0.28967 0.29312 0.29658 0.30432 Alpha virt. eigenvalues -- 0.31193 0.31795 0.32141 0.32396 0.33143 Alpha virt. eigenvalues -- 0.33837 0.34062 0.34808 0.35368 0.35904 Alpha virt. eigenvalues -- 0.36467 0.36754 0.37504 0.37724 0.38093 Alpha virt. eigenvalues -- 0.38855 0.39059 0.39337 0.39652 0.40037 Alpha virt. eigenvalues -- 0.40572 0.41041 0.41114 0.41968 0.42292 Alpha virt. eigenvalues -- 0.42904 0.43390 0.43622 0.44270 0.44446 Alpha virt. eigenvalues -- 0.45739 0.46041 0.46514 0.46699 0.47026 Alpha virt. eigenvalues -- 0.47502 0.48095 0.49036 0.49633 0.49932 Alpha virt. eigenvalues -- 0.50315 0.50891 0.52183 0.52361 0.52541 Alpha virt. eigenvalues -- 0.53392 0.53870 0.54779 0.55166 0.55832 Alpha virt. eigenvalues -- 0.56280 0.56949 0.57241 0.57427 0.57887 Alpha virt. eigenvalues -- 0.58134 0.60271 0.60367 0.60991 0.61535 Alpha virt. eigenvalues -- 0.61785 0.62953 0.63616 0.64197 0.65153 Alpha virt. eigenvalues -- 0.65633 0.66386 0.67827 0.68713 0.69607 Alpha virt. eigenvalues -- 0.70052 0.71548 0.71742 0.72538 0.73529 Alpha virt. eigenvalues -- 0.74321 0.74569 0.74670 0.75618 0.76472 Alpha virt. eigenvalues -- 0.77574 0.78882 0.79394 0.79654 0.80794 Alpha virt. eigenvalues -- 0.81049 0.81749 0.81999 0.82972 0.83860 Alpha virt. eigenvalues -- 0.84220 0.85154 0.85468 0.86286 0.86633 Alpha virt. eigenvalues -- 0.87196 0.88307 0.88455 0.88749 0.89850 Alpha virt. eigenvalues -- 0.90249 0.90584 0.91329 0.91848 0.92512 Alpha virt. eigenvalues -- 0.92783 0.93517 0.94219 0.94601 0.95763 Alpha virt. eigenvalues -- 0.96478 0.96997 0.97230 0.97833 0.98766 Alpha virt. eigenvalues -- 0.99627 0.99926 1.00386 1.00884 1.01540 Alpha virt. eigenvalues -- 1.01955 1.03177 1.03928 1.04477 1.04695 Alpha virt. eigenvalues -- 1.05158 1.05981 1.06430 1.07573 1.08374 Alpha virt. eigenvalues -- 1.09281 1.09571 1.10320 1.11337 1.11900 Alpha virt. eigenvalues -- 1.13002 1.13497 1.14037 1.14538 1.15401 Alpha virt. eigenvalues -- 1.15840 1.17441 1.17551 1.17958 1.18627 Alpha virt. eigenvalues -- 1.19525 1.20420 1.21058 1.21776 1.21824 Alpha virt. eigenvalues -- 1.22763 1.24390 1.24614 1.24735 1.25554 Alpha virt. eigenvalues -- 1.26280 1.27519 1.28444 1.28784 1.29892 Alpha virt. eigenvalues -- 1.30045 1.30868 1.32209 1.33436 1.33697 Alpha virt. eigenvalues -- 1.34522 1.35685 1.36173 1.37343 1.37762 Alpha virt. eigenvalues -- 1.39031 1.39985 1.41168 1.42316 1.43318 Alpha virt. eigenvalues -- 1.43510 1.44816 1.44927 1.46783 1.47304 Alpha virt. eigenvalues -- 1.47662 1.48351 1.49643 1.50283 1.51412 Alpha virt. eigenvalues -- 1.52016 1.52756 1.52989 1.54246 1.54565 Alpha virt. eigenvalues -- 1.54922 1.55589 1.55893 1.56524 1.57809 Alpha virt. eigenvalues -- 1.57961 1.58724 1.59663 1.59997 1.61135 Alpha virt. eigenvalues -- 1.61943 1.62416 1.62652 1.63932 1.64416 Alpha virt. eigenvalues -- 1.65081 1.65624 1.65801 1.67575 1.68272 Alpha virt. eigenvalues -- 1.69196 1.70115 1.70820 1.71408 1.72596 Alpha virt. eigenvalues -- 1.73365 1.74316 1.75310 1.75890 1.77099 Alpha virt. eigenvalues -- 1.77578 1.77808 1.78977 1.80191 1.81598 Alpha virt. eigenvalues -- 1.82115 1.83187 1.83637 1.83755 1.84498 Alpha virt. eigenvalues -- 1.86103 1.87030 1.87841 1.89894 1.90702 Alpha virt. eigenvalues -- 1.91964 1.92696 1.93344 1.94004 1.94368 Alpha virt. eigenvalues -- 1.95720 1.96248 1.97339 1.98480 2.00045 Alpha virt. eigenvalues -- 2.00927 2.02859 2.03464 2.05031 2.06710 Alpha virt. eigenvalues -- 2.07970 2.08468 2.09239 2.10173 2.11728 Alpha virt. eigenvalues -- 2.12110 2.12417 2.14059 2.14623 2.15727 Alpha virt. eigenvalues -- 2.16968 2.18416 2.20035 2.21464 2.21962 Alpha virt. eigenvalues -- 2.22767 2.24643 2.24971 2.26345 2.27047 Alpha virt. eigenvalues -- 2.27916 2.29063 2.29553 2.31249 2.31476 Alpha virt. eigenvalues -- 2.33522 2.35137 2.36635 2.37776 2.38284 Alpha virt. eigenvalues -- 2.38558 2.40113 2.42033 2.43584 2.45017 Alpha virt. eigenvalues -- 2.45842 2.47611 2.48715 2.50661 2.52040 Alpha virt. eigenvalues -- 2.54612 2.56018 2.56089 2.56871 2.57820 Alpha virt. eigenvalues -- 2.60005 2.60673 2.63020 2.65326 2.68192 Alpha virt. eigenvalues -- 2.69356 2.70576 2.72624 2.73298 2.74119 Alpha virt. eigenvalues -- 2.76480 2.78088 2.80685 2.81201 2.83845 Alpha virt. eigenvalues -- 2.85072 2.87192 2.89297 2.90212 2.94050 Alpha virt. eigenvalues -- 2.94566 2.97236 2.98112 3.00175 3.02371 Alpha virt. eigenvalues -- 3.05765 3.07887 3.09366 3.11706 3.12259 Alpha virt. eigenvalues -- 3.15206 3.17249 3.19110 3.19687 3.21730 Alpha virt. eigenvalues -- 3.21977 3.23551 3.24281 3.25665 3.27983 Alpha virt. eigenvalues -- 3.29985 3.31482 3.32596 3.34627 3.35236 Alpha virt. eigenvalues -- 3.38037 3.39674 3.40809 3.41689 3.42750 Alpha virt. eigenvalues -- 3.43263 3.45218 3.45777 3.47474 3.47699 Alpha virt. eigenvalues -- 3.49547 3.50568 3.51228 3.52725 3.55246 Alpha virt. eigenvalues -- 3.55917 3.57749 3.58363 3.59281 3.60614 Alpha virt. eigenvalues -- 3.61512 3.64041 3.64508 3.65748 3.66129 Alpha virt. eigenvalues -- 3.68088 3.69479 3.69664 3.71471 3.74164 Alpha virt. eigenvalues -- 3.74769 3.76197 3.76552 3.78615 3.80007 Alpha virt. eigenvalues -- 3.80927 3.81248 3.84327 3.85581 3.86449 Alpha virt. eigenvalues -- 3.87154 3.87483 3.90608 3.93386 3.94087 Alpha virt. eigenvalues -- 3.95908 3.97020 3.98801 3.99786 4.01331 Alpha virt. eigenvalues -- 4.02091 4.02879 4.04084 4.05534 4.07386 Alpha virt. eigenvalues -- 4.07804 4.09400 4.11732 4.12579 4.13817 Alpha virt. eigenvalues -- 4.14724 4.15606 4.16764 4.18565 4.20291 Alpha virt. eigenvalues -- 4.20854 4.23568 4.24474 4.25473 4.26999 Alpha virt. eigenvalues -- 4.27790 4.30745 4.31780 4.33245 4.33835 Alpha virt. eigenvalues -- 4.34622 4.37286 4.38454 4.39446 4.41886 Alpha virt. eigenvalues -- 4.45441 4.45802 4.47189 4.49465 4.50241 Alpha virt. eigenvalues -- 4.51233 4.52497 4.54604 4.55109 4.57915 Alpha virt. eigenvalues -- 4.58203 4.58909 4.59686 4.62105 4.62986 Alpha virt. eigenvalues -- 4.63664 4.65084 4.66364 4.66626 4.69454 Alpha virt. eigenvalues -- 4.71252 4.72432 4.75039 4.77790 4.79427 Alpha virt. eigenvalues -- 4.80315 4.82783 4.85242 4.85585 4.87724 Alpha virt. eigenvalues -- 4.89979 4.90748 4.94747 4.94942 4.96529 Alpha virt. eigenvalues -- 4.97459 4.98790 5.00460 5.01928 5.03280 Alpha virt. eigenvalues -- 5.04523 5.06119 5.07318 5.08681 5.09252 Alpha virt. eigenvalues -- 5.11650 5.13974 5.16995 5.18349 5.19249 Alpha virt. eigenvalues -- 5.20498 5.21992 5.22228 5.25470 5.26099 Alpha virt. eigenvalues -- 5.28325 5.28929 5.32325 5.34703 5.36845 Alpha virt. eigenvalues -- 5.40380 5.42156 5.43767 5.46415 5.47763 Alpha virt. eigenvalues -- 5.48667 5.51518 5.53318 5.54409 5.57726 Alpha virt. eigenvalues -- 5.65467 5.66702 5.68118 5.71947 5.72574 Alpha virt. eigenvalues -- 5.77054 5.79677 5.86105 5.87385 5.88253 Alpha virt. eigenvalues -- 5.91987 5.94034 5.96481 5.98395 5.99815 Alpha virt. eigenvalues -- 6.02952 6.06551 6.08751 6.11110 6.12838 Alpha virt. eigenvalues -- 6.19003 6.23043 6.26057 6.29743 6.31887 Alpha virt. eigenvalues -- 6.35521 6.43191 6.47485 6.48041 6.48802 Alpha virt. eigenvalues -- 6.51193 6.53394 6.56046 6.57551 6.60311 Alpha virt. eigenvalues -- 6.61422 6.65345 6.66043 6.68089 6.70091 Alpha virt. eigenvalues -- 6.73361 6.74007 6.76095 6.78541 6.80642 Alpha virt. eigenvalues -- 6.89444 6.90511 6.92659 6.94118 6.96877 Alpha virt. eigenvalues -- 6.99334 7.00863 7.02340 7.05072 7.06654 Alpha virt. eigenvalues -- 7.08235 7.08677 7.12929 7.16940 7.21965 Alpha virt. eigenvalues -- 7.23453 7.29937 7.33438 7.36976 7.44434 Alpha virt. eigenvalues -- 7.48475 7.54541 7.64537 7.67835 7.72485 Alpha virt. eigenvalues -- 7.77310 7.93852 8.02232 8.22968 8.37477 Alpha virt. eigenvalues -- 8.42620 14.19939 14.90143 15.44157 15.59652 Alpha virt. eigenvalues -- 17.23462 17.46714 18.18854 18.70223 19.20559 Beta occ. eigenvalues -- -19.35598 -19.33657 -19.31691 -19.29177 -10.36865 Beta occ. eigenvalues -- -10.35298 -10.29923 -10.29745 -10.27977 -1.27312 Beta occ. eigenvalues -- -1.23471 -1.05637 -0.96833 -0.88484 -0.86102 Beta occ. eigenvalues -- -0.79345 -0.72613 -0.68949 -0.63669 -0.62924 Beta occ. eigenvalues -- -0.58065 -0.57648 -0.55195 -0.54277 -0.51932 Beta occ. eigenvalues -- -0.49998 -0.49601 -0.49042 -0.46804 -0.45494 Beta occ. eigenvalues -- -0.44676 -0.43379 -0.41730 -0.39991 -0.39188 Beta occ. eigenvalues -- -0.32157 Beta virt. eigenvalues -- -0.04971 0.02903 0.03248 0.03537 0.04630 Beta virt. eigenvalues -- 0.05142 0.05595 0.06243 0.06674 0.06978 Beta virt. eigenvalues -- 0.07628 0.07995 0.08667 0.09777 0.10663 Beta virt. eigenvalues -- 0.11363 0.11723 0.11934 0.12214 0.12707 Beta virt. eigenvalues -- 0.13504 0.13809 0.14273 0.14614 0.14798 Beta virt. eigenvalues -- 0.15041 0.15241 0.15968 0.16678 0.17325 Beta virt. eigenvalues -- 0.17806 0.18486 0.19402 0.19954 0.20775 Beta virt. eigenvalues -- 0.20897 0.21592 0.21952 0.22305 0.22778 Beta virt. eigenvalues -- 0.23456 0.23931 0.24626 0.24906 0.25273 Beta virt. eigenvalues -- 0.25771 0.25990 0.26205 0.27599 0.27890 Beta virt. eigenvalues -- 0.28472 0.28597 0.29115 0.29624 0.29796 Beta virt. eigenvalues -- 0.30595 0.31377 0.31917 0.32204 0.32530 Beta virt. eigenvalues -- 0.33276 0.33913 0.34143 0.35047 0.35664 Beta virt. eigenvalues -- 0.36060 0.36623 0.36947 0.37624 0.37859 Beta virt. eigenvalues -- 0.38167 0.38958 0.39180 0.39646 0.39760 Beta virt. eigenvalues -- 0.40130 0.40858 0.41169 0.41380 0.42029 Beta virt. eigenvalues -- 0.42389 0.43059 0.43468 0.43737 0.44382 Beta virt. eigenvalues -- 0.44677 0.45817 0.46129 0.46641 0.46797 Beta virt. eigenvalues -- 0.47137 0.47613 0.48162 0.49321 0.49710 Beta virt. eigenvalues -- 0.50034 0.50398 0.50995 0.52224 0.52486 Beta virt. eigenvalues -- 0.52661 0.53461 0.54019 0.54904 0.55325 Beta virt. eigenvalues -- 0.56006 0.56352 0.57018 0.57445 0.57546 Beta virt. eigenvalues -- 0.58011 0.58181 0.60335 0.60493 0.61051 Beta virt. eigenvalues -- 0.61613 0.61942 0.63081 0.63763 0.64224 Beta virt. eigenvalues -- 0.65261 0.65697 0.66523 0.67904 0.68893 Beta virt. eigenvalues -- 0.69728 0.70142 0.71622 0.71843 0.72680 Beta virt. eigenvalues -- 0.73595 0.74420 0.74662 0.74756 0.75772 Beta virt. eigenvalues -- 0.76659 0.77671 0.78924 0.79453 0.79717 Beta virt. eigenvalues -- 0.80912 0.81108 0.81896 0.82137 0.83205 Beta virt. eigenvalues -- 0.83915 0.84304 0.85282 0.85561 0.86433 Beta virt. eigenvalues -- 0.86710 0.87268 0.88382 0.88513 0.88805 Beta virt. eigenvalues -- 0.89923 0.90347 0.90664 0.91388 0.91925 Beta virt. eigenvalues -- 0.92641 0.92840 0.93595 0.94391 0.94702 Beta virt. eigenvalues -- 0.95841 0.96577 0.97097 0.97290 0.98070 Beta virt. eigenvalues -- 0.98819 0.99767 1.00067 1.00470 1.01025 Beta virt. eigenvalues -- 1.01581 1.02226 1.03249 1.04017 1.04528 Beta virt. eigenvalues -- 1.04742 1.05289 1.06062 1.06508 1.07705 Beta virt. eigenvalues -- 1.08483 1.09379 1.09633 1.10372 1.11401 Beta virt. eigenvalues -- 1.11987 1.13140 1.13595 1.14107 1.14600 Beta virt. eigenvalues -- 1.15461 1.15881 1.17530 1.17647 1.18064 Beta virt. eigenvalues -- 1.18713 1.19599 1.20512 1.21136 1.21824 Beta virt. eigenvalues -- 1.21917 1.22963 1.24442 1.24699 1.24857 Beta virt. eigenvalues -- 1.25641 1.26353 1.27602 1.28483 1.28906 Beta virt. eigenvalues -- 1.29952 1.30125 1.30955 1.32251 1.33520 Beta virt. eigenvalues -- 1.33838 1.34641 1.35766 1.36254 1.37430 Beta virt. eigenvalues -- 1.37822 1.39185 1.40093 1.41302 1.42428 Beta virt. eigenvalues -- 1.43397 1.43620 1.44916 1.45047 1.46882 Beta virt. eigenvalues -- 1.47389 1.47761 1.48531 1.49708 1.50347 Beta virt. eigenvalues -- 1.51565 1.52152 1.52928 1.53105 1.54338 Beta virt. eigenvalues -- 1.54789 1.54981 1.55755 1.56098 1.56626 Beta virt. eigenvalues -- 1.57896 1.58046 1.58888 1.59768 1.60080 Beta virt. eigenvalues -- 1.61244 1.62056 1.62517 1.62737 1.64065 Beta virt. eigenvalues -- 1.64631 1.65231 1.65748 1.65924 1.67744 Beta virt. eigenvalues -- 1.68333 1.69269 1.70303 1.71085 1.71624 Beta virt. eigenvalues -- 1.72708 1.73515 1.74383 1.75421 1.76003 Beta virt. eigenvalues -- 1.77268 1.77862 1.78073 1.79207 1.80363 Beta virt. eigenvalues -- 1.81793 1.82259 1.83402 1.83801 1.83995 Beta virt. eigenvalues -- 1.84648 1.86223 1.87262 1.87912 1.89996 Beta virt. eigenvalues -- 1.90832 1.92310 1.92912 1.93433 1.94156 Beta virt. eigenvalues -- 1.94470 1.95803 1.96351 1.97540 1.98788 Beta virt. eigenvalues -- 2.00239 2.01113 2.03132 2.03711 2.05188 Beta virt. eigenvalues -- 2.06851 2.08072 2.08596 2.09363 2.10275 Beta virt. eigenvalues -- 2.11847 2.12308 2.12507 2.14175 2.14772 Beta virt. eigenvalues -- 2.15901 2.17133 2.18509 2.20171 2.21579 Beta virt. eigenvalues -- 2.22065 2.22930 2.24790 2.25236 2.26785 Beta virt. eigenvalues -- 2.27553 2.28102 2.29197 2.29803 2.31515 Beta virt. eigenvalues -- 2.31772 2.33786 2.35420 2.36917 2.38006 Beta virt. eigenvalues -- 2.38482 2.38837 2.40430 2.42385 2.43931 Beta virt. eigenvalues -- 2.45274 2.46128 2.47784 2.49021 2.50933 Beta virt. eigenvalues -- 2.52365 2.54848 2.56305 2.56373 2.57135 Beta virt. eigenvalues -- 2.58130 2.60302 2.61000 2.63221 2.65502 Beta virt. eigenvalues -- 2.68540 2.69654 2.70923 2.72841 2.73595 Beta virt. eigenvalues -- 2.74476 2.76782 2.78295 2.80954 2.81466 Beta virt. eigenvalues -- 2.84179 2.85325 2.87421 2.89519 2.90576 Beta virt. eigenvalues -- 2.94331 2.94760 2.97459 2.98917 3.00706 Beta virt. eigenvalues -- 3.02630 3.06185 3.08120 3.09710 3.11873 Beta virt. eigenvalues -- 3.12686 3.15425 3.17441 3.19303 3.19983 Beta virt. eigenvalues -- 3.22029 3.22181 3.23782 3.24559 3.25816 Beta virt. eigenvalues -- 3.28239 3.30486 3.31750 3.32890 3.34852 Beta virt. eigenvalues -- 3.35568 3.38411 3.39991 3.41253 3.41906 Beta virt. eigenvalues -- 3.43025 3.43538 3.45467 3.46036 3.47764 Beta virt. eigenvalues -- 3.48021 3.49826 3.50831 3.51492 3.53030 Beta virt. eigenvalues -- 3.55442 3.56131 3.57949 3.58546 3.59533 Beta virt. eigenvalues -- 3.61060 3.61766 3.64224 3.64899 3.65990 Beta virt. eigenvalues -- 3.66302 3.68374 3.69661 3.69877 3.71712 Beta virt. eigenvalues -- 3.74239 3.74941 3.76375 3.76688 3.78954 Beta virt. eigenvalues -- 3.80160 3.81118 3.81430 3.84781 3.85811 Beta virt. eigenvalues -- 3.86799 3.87531 3.87739 3.90838 3.93985 Beta virt. eigenvalues -- 3.94602 3.96214 3.97340 3.98985 4.00115 Beta virt. eigenvalues -- 4.01536 4.02335 4.03011 4.04464 4.05783 Beta virt. eigenvalues -- 4.07646 4.07992 4.09864 4.11966 4.12933 Beta virt. eigenvalues -- 4.14110 4.14889 4.15968 4.17083 4.18953 Beta virt. eigenvalues -- 4.20466 4.21133 4.23862 4.24688 4.25678 Beta virt. eigenvalues -- 4.27751 4.28109 4.30997 4.32089 4.33519 Beta virt. eigenvalues -- 4.34070 4.34935 4.37613 4.39311 4.39860 Beta virt. eigenvalues -- 4.42086 4.45715 4.45928 4.47284 4.49688 Beta virt. eigenvalues -- 4.50505 4.51474 4.52815 4.54857 4.55345 Beta virt. eigenvalues -- 4.58043 4.58366 4.59077 4.59931 4.62174 Beta virt. eigenvalues -- 4.63205 4.63934 4.65445 4.66567 4.66969 Beta virt. eigenvalues -- 4.69881 4.71397 4.72543 4.75201 4.77936 Beta virt. eigenvalues -- 4.79806 4.80647 4.83151 4.85327 4.85699 Beta virt. eigenvalues -- 4.87914 4.90139 4.90946 4.94935 4.95136 Beta virt. eigenvalues -- 4.96623 4.97751 4.99011 5.00711 5.02020 Beta virt. eigenvalues -- 5.03374 5.04746 5.06288 5.07553 5.08787 Beta virt. eigenvalues -- 5.09349 5.11780 5.14119 5.17125 5.18569 Beta virt. eigenvalues -- 5.19422 5.20608 5.22108 5.22411 5.25615 Beta virt. eigenvalues -- 5.26280 5.28480 5.29116 5.32527 5.34939 Beta virt. eigenvalues -- 5.37074 5.40523 5.42244 5.43933 5.46586 Beta virt. eigenvalues -- 5.47936 5.48910 5.51661 5.53491 5.54528 Beta virt. eigenvalues -- 5.57798 5.65677 5.67453 5.68276 5.72175 Beta virt. eigenvalues -- 5.72831 5.77162 5.79894 5.86375 5.87761 Beta virt. eigenvalues -- 5.88922 5.92133 5.94122 5.96666 5.98522 Beta virt. eigenvalues -- 5.99884 6.03384 6.06678 6.09111 6.11335 Beta virt. eigenvalues -- 6.13510 6.19817 6.23427 6.26547 6.30250 Beta virt. eigenvalues -- 6.32315 6.35815 6.43591 6.47615 6.48466 Beta virt. eigenvalues -- 6.48944 6.51395 6.53638 6.56354 6.58607 Beta virt. eigenvalues -- 6.60860 6.61994 6.66247 6.66769 6.68844 Beta virt. eigenvalues -- 6.70749 6.74340 6.74789 6.76604 6.78969 Beta virt. eigenvalues -- 6.81502 6.89647 6.91002 6.92904 6.94649 Beta virt. eigenvalues -- 6.98021 6.99998 7.01751 7.03466 7.06510 Beta virt. eigenvalues -- 7.07490 7.09066 7.09628 7.14076 7.17579 Beta virt. eigenvalues -- 7.23438 7.24499 7.30389 7.34798 7.37981 Beta virt. eigenvalues -- 7.45160 7.49513 7.56011 7.65287 7.68971 Beta virt. eigenvalues -- 7.73276 7.77743 7.94843 8.03880 8.23084 Beta virt. eigenvalues -- 8.37703 8.43121 14.21348 14.90518 15.44274 Beta virt. eigenvalues -- 15.59926 17.23812 17.46833 18.19039 18.70551 Beta virt. eigenvalues -- 19.20676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.347749 0.335598 0.389702 0.428436 -0.320812 -0.114529 2 H 0.335598 0.462755 -0.023250 -0.025928 0.020026 0.003543 3 H 0.389702 -0.023250 0.398003 -0.017652 0.010723 -0.043810 4 H 0.428436 -0.025928 -0.017652 0.506288 -0.044882 -0.012207 5 C -0.320812 0.020026 0.010723 -0.044882 6.599760 0.126816 6 H -0.114529 0.003543 -0.043810 -0.012207 0.126816 0.490349 7 C -0.176282 -0.030814 -0.062910 -0.007029 -0.255205 0.008694 8 C -0.010321 0.006177 0.010954 0.005947 -0.004880 0.005797 9 H 0.016903 -0.001905 0.004281 0.000604 -0.017402 -0.006059 10 H -0.038669 -0.031450 -0.005513 0.002640 -0.076052 0.001378 11 C -0.002167 0.006339 -0.002108 0.000113 -0.004426 -0.000918 12 H 0.002845 0.000960 -0.000062 -0.000025 0.001321 -0.000869 13 H -0.002709 -0.000585 0.000103 -0.000209 0.001800 0.000750 14 H -0.000479 0.000377 -0.000406 0.000253 0.000763 -0.000022 15 O 0.036516 0.007609 -0.000148 0.000805 -0.314211 0.003191 16 O 0.015032 -0.005936 0.004232 -0.003356 -0.093845 0.011351 17 H -0.008032 -0.000828 -0.000241 0.000293 0.017180 0.006824 18 H 0.030172 -0.002033 0.006838 -0.004115 -0.027898 -0.038846 19 O -0.015605 -0.000733 0.003056 0.009296 0.068426 -0.010905 20 O 0.015853 -0.000197 0.027406 -0.002752 -0.229531 0.084655 7 8 9 10 11 12 1 C -0.176282 -0.010321 0.016903 -0.038669 -0.002167 0.002845 2 H -0.030814 0.006177 -0.001905 -0.031450 0.006339 0.000960 3 H -0.062910 0.010954 0.004281 -0.005513 -0.002108 -0.000062 4 H -0.007029 0.005947 0.000604 0.002640 0.000113 -0.000025 5 C -0.255205 -0.004880 -0.017402 -0.076052 -0.004426 0.001321 6 H 0.008694 0.005797 -0.006059 0.001378 -0.000918 -0.000869 7 C 6.155925 -0.213308 -0.001038 -0.093931 0.058374 -0.009075 8 C -0.213308 5.915497 0.368414 0.452320 -0.110671 0.001530 9 H -0.001038 0.368414 0.405842 -0.035791 -0.038878 0.003691 10 H -0.093931 0.452320 -0.035791 0.652970 -0.079074 -0.017223 11 C 0.058374 -0.110671 -0.038878 -0.079074 6.068755 0.391440 12 H -0.009075 0.001530 0.003691 -0.017223 0.391440 0.360107 13 H 0.014104 -0.049946 -0.009392 -0.003529 0.435676 -0.025038 14 H -0.016119 0.024287 -0.007931 0.006442 0.384525 0.006571 15 O 0.021761 0.047548 0.007958 0.019752 0.000371 -0.000513 16 O -0.039381 0.002820 0.005778 -0.004218 0.004718 0.001019 17 H 0.020073 -0.004902 0.000430 -0.000504 0.000007 0.000099 18 H 0.224802 -0.085356 -0.000650 0.009591 -0.030613 -0.004343 19 O -0.212787 0.093901 0.005763 0.014283 0.014067 0.004558 20 O -0.014524 -0.016122 -0.002789 -0.005260 -0.007229 -0.001068 13 14 15 16 17 18 1 C -0.002709 -0.000479 0.036516 0.015032 -0.008032 0.030172 2 H -0.000585 0.000377 0.007609 -0.005936 -0.000828 -0.002033 3 H 0.000103 -0.000406 -0.000148 0.004232 -0.000241 0.006838 4 H -0.000209 0.000253 0.000805 -0.003356 0.000293 -0.004115 5 C 0.001800 0.000763 -0.314211 -0.093845 0.017180 -0.027898 6 H 0.000750 -0.000022 0.003191 0.011351 0.006824 -0.038846 7 C 0.014104 -0.016119 0.021761 -0.039381 0.020073 0.224802 8 C -0.049946 0.024287 0.047548 0.002820 -0.004902 -0.085356 9 H -0.009392 -0.007931 0.007958 0.005778 0.000430 -0.000650 10 H -0.003529 0.006442 0.019752 -0.004218 -0.000504 0.009591 11 C 0.435676 0.384525 0.000371 0.004718 0.000007 -0.030613 12 H -0.025038 0.006571 -0.000513 0.001019 0.000099 -0.004343 13 H 0.405486 -0.004587 -0.000090 -0.000385 -0.000035 -0.002760 14 H -0.004587 0.359777 0.000898 0.000880 -0.000326 -0.012482 15 O -0.000090 0.000898 8.837932 -0.197281 0.029416 -0.016727 16 O -0.000385 0.000880 -0.197281 8.456267 0.185660 -0.063064 17 H -0.000035 -0.000326 0.029416 0.185660 0.597192 -0.001907 18 H -0.002760 -0.012482 -0.016727 -0.063064 -0.001907 0.664940 19 O -0.000858 -0.007382 -0.000563 0.010153 -0.000580 -0.062983 20 O 0.000033 0.000022 0.024924 -0.009121 -0.002728 0.032392 19 20 1 C -0.015605 0.015853 2 H -0.000733 -0.000197 3 H 0.003056 0.027406 4 H 0.009296 -0.002752 5 C 0.068426 -0.229531 6 H -0.010905 0.084655 7 C -0.212787 -0.014524 8 C 0.093901 -0.016122 9 H 0.005763 -0.002789 10 H 0.014283 -0.005260 11 C 0.014067 -0.007229 12 H 0.004558 -0.001068 13 H -0.000858 0.000033 14 H -0.007382 0.000022 15 O -0.000563 0.024924 16 O 0.010153 -0.009121 17 H -0.000580 -0.002728 18 H -0.062983 0.032392 19 O 8.808474 -0.228882 20 O -0.228882 8.870086 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.012694 -0.000084 0.003417 0.003884 -0.106674 0.011519 2 H -0.000084 0.009126 -0.000514 0.001699 0.000062 -0.001226 3 H 0.003417 -0.000514 0.003065 0.001010 -0.014514 0.002611 4 H 0.003884 0.001699 0.001010 0.000927 0.003091 0.001537 5 C -0.106674 0.000062 -0.014514 0.003091 0.879849 -0.011190 6 H 0.011519 -0.001226 0.002611 0.001537 -0.011190 -0.083315 7 C 0.020737 0.001742 0.001106 -0.002821 -0.002443 0.021823 8 C -0.005683 -0.000393 -0.001036 0.000843 0.001290 -0.004569 9 H -0.002229 0.000835 -0.000751 0.000022 0.003267 -0.000651 10 H 0.000227 0.000702 0.000352 -0.000200 -0.001427 -0.001326 11 C -0.000302 -0.000002 0.000228 -0.000037 0.001316 -0.000483 12 H 0.000234 -0.000002 -0.000025 0.000000 -0.000970 0.000194 13 H 0.000190 0.000085 -0.000041 0.000011 -0.000114 0.000024 14 H 0.000028 -0.000032 0.000044 -0.000005 -0.000096 -0.000129 15 O 0.017767 0.001473 0.001611 -0.000955 -0.099140 -0.000419 16 O 0.003277 0.000332 -0.000123 -0.000064 -0.018960 0.003406 17 H -0.000856 -0.000055 0.000041 -0.000006 0.006414 -0.000562 18 H 0.001642 0.000281 0.000361 -0.000026 -0.010641 -0.001223 19 O -0.005516 0.000463 -0.002969 -0.000159 0.010712 0.003102 20 O 0.018477 -0.000296 0.005574 -0.000215 -0.133415 -0.042226 7 8 9 10 11 12 1 C 0.020737 -0.005683 -0.002229 0.000227 -0.000302 0.000234 2 H 0.001742 -0.000393 0.000835 0.000702 -0.000002 -0.000002 3 H 0.001106 -0.001036 -0.000751 0.000352 0.000228 -0.000025 4 H -0.002821 0.000843 0.000022 -0.000200 -0.000037 0.000000 5 C -0.002443 0.001290 0.003267 -0.001427 0.001316 -0.000970 6 H 0.021823 -0.004569 -0.000651 -0.001326 -0.000483 0.000194 7 C -0.022809 0.013856 0.005456 0.008776 -0.000215 -0.002573 8 C 0.013856 0.014834 -0.004649 -0.005050 -0.000015 0.001416 9 H 0.005456 -0.004649 0.007702 -0.001006 0.000273 -0.000628 10 H 0.008776 -0.005050 -0.001006 -0.003581 -0.001324 0.000813 11 C -0.000215 -0.000015 0.000273 -0.001324 0.008980 -0.002235 12 H -0.002573 0.001416 -0.000628 0.000813 -0.002235 0.000679 13 H -0.002210 0.001901 -0.000974 -0.000039 0.001201 0.000463 14 H 0.000483 -0.000954 -0.000203 -0.000083 -0.000075 -0.000316 15 O 0.001957 -0.002101 0.000527 -0.000244 -0.000188 0.000038 16 O -0.000010 -0.000365 -0.001417 0.000168 0.000105 0.000048 17 H 0.000447 -0.000143 0.000131 -0.000091 0.000003 -0.000002 18 H -0.007906 -0.003810 -0.003322 0.000140 0.000151 0.000859 19 O 0.000634 -0.002558 -0.000954 -0.000238 -0.001429 0.002331 20 O 0.002727 0.001093 -0.001254 0.001720 0.000684 -0.000044 13 14 15 16 17 18 1 C 0.000190 0.000028 0.017767 0.003277 -0.000856 0.001642 2 H 0.000085 -0.000032 0.001473 0.000332 -0.000055 0.000281 3 H -0.000041 0.000044 0.001611 -0.000123 0.000041 0.000361 4 H 0.000011 -0.000005 -0.000955 -0.000064 -0.000006 -0.000026 5 C -0.000114 -0.000096 -0.099140 -0.018960 0.006414 -0.010641 6 H 0.000024 -0.000129 -0.000419 0.003406 -0.000562 -0.001223 7 C -0.002210 0.000483 0.001957 -0.000010 0.000447 -0.007906 8 C 0.001901 -0.000954 -0.002101 -0.000365 -0.000143 -0.003810 9 H -0.000974 -0.000203 0.000527 -0.001417 0.000131 -0.003322 10 H -0.000039 -0.000083 -0.000244 0.000168 -0.000091 0.000140 11 C 0.001201 -0.000075 -0.000188 0.000105 0.000003 0.000151 12 H 0.000463 -0.000316 0.000038 0.000048 -0.000002 0.000859 13 H -0.000517 0.000320 -0.000006 0.000017 0.000000 -0.000101 14 H 0.000320 0.000679 -0.000122 0.000124 -0.000017 0.000376 15 O -0.000006 -0.000122 0.166675 -0.004833 -0.001542 0.000428 16 O 0.000017 0.000124 -0.004833 0.006635 -0.000141 0.002110 17 H 0.000000 -0.000017 -0.001542 -0.000141 0.001893 -0.000375 18 H -0.000101 0.000376 0.000428 0.002110 -0.000375 0.012220 19 O 0.000408 -0.000009 -0.001768 0.000325 -0.000045 -0.003021 20 O -0.000028 0.000104 0.014359 0.002231 -0.000872 0.010561 19 20 1 C -0.005516 0.018477 2 H 0.000463 -0.000296 3 H -0.002969 0.005574 4 H -0.000159 -0.000215 5 C 0.010712 -0.133415 6 H 0.003102 -0.042226 7 C 0.000634 0.002727 8 C -0.002558 0.001093 9 H -0.000954 -0.001254 10 H -0.000238 0.001720 11 C -0.001429 0.000684 12 H 0.002331 -0.000044 13 H 0.000408 -0.000028 14 H -0.000009 0.000104 15 O -0.001768 0.014359 16 O 0.000325 0.002231 17 H -0.000045 -0.000872 18 H -0.003021 0.010561 19 O 0.083895 -0.041371 20 O -0.041371 0.584044 Mulliken charges and spin densities: 1 2 1 C -0.929198 -0.027249 2 H 0.280276 0.014194 3 H 0.300803 -0.000552 4 H 0.163482 0.008537 5 C 0.542329 0.506418 6 H 0.484817 -0.103106 7 C 0.628670 0.038758 8 C -0.439685 0.003910 9 H 0.302172 0.000176 10 H 0.231838 -0.001710 11 C -1.088302 0.006637 12 H 0.284076 0.000280 13 H 0.242171 0.000590 14 H 0.264939 0.000120 15 O -0.509146 0.093518 16 O -0.281322 -0.007136 17 H 0.162909 0.004225 18 H 0.385041 -0.001297 19 O -0.490700 0.041833 20 O -0.535169 0.421854 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.184638 -0.005069 5 C 0.542329 0.506418 7 C 1.013711 0.037461 8 C 0.094326 0.002375 11 C -0.297117 0.007627 15 O -0.509146 0.093518 16 O -0.118413 -0.002911 19 O -0.490700 0.041833 20 O -0.050352 0.318748 Electronic spatial extent (au): = 1324.8571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9358 Y= -1.7389 Z= 1.2607 Tot= 2.3428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7631 YY= -63.2296 ZZ= -52.2003 XY= -4.0037 XZ= 2.7384 YZ= 2.3274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9679 YY= -8.4986 ZZ= 2.5307 XY= -4.0037 XZ= 2.7384 YZ= 2.3274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.6627 YYY= -7.3904 ZZZ= -6.6941 XYY= 0.6601 XXY= 3.1227 XXZ= -13.1091 XZZ= -11.2562 YZZ= -0.7115 YYZ= 4.7831 XYZ= -1.4959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -826.4420 YYYY= -446.9350 ZZZZ= -352.1667 XXXY= 11.4920 XXXZ= 51.7486 YYYX= 9.6854 YYYZ= 3.3123 ZZZX= 17.7988 ZZZY= 4.5445 XXYY= -224.5780 XXZZ= -184.1378 YYZZ= -133.5260 XXYZ= 3.0013 YYXZ= 0.0241 ZZXY= 5.9228 N-N= 5.108516783152D+02 E-N=-2.188525573322D+03 KE= 4.949801038206D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00602 -6.77075 -2.41597 -2.25848 2 H(1) 0.01250 55.89313 19.94406 18.64394 3 H(1) 0.00124 5.52212 1.97043 1.84198 4 H(1) 0.00364 16.27499 5.80732 5.42875 5 C(13) 0.04609 51.81664 18.48947 17.28417 6 H(1) -0.01664 -74.37123 -26.53750 -24.80757 7 C(13) -0.01546 -17.38313 -6.20273 -5.79839 8 C(13) 0.00407 4.57040 1.63083 1.52452 9 H(1) 0.00051 2.29080 0.81741 0.76413 10 H(1) -0.00022 -0.96241 -0.34341 -0.32103 11 C(13) 0.00241 2.71096 0.96734 0.90428 12 H(1) -0.00009 -0.40770 -0.14548 -0.13599 13 H(1) 0.00038 1.68437 0.60103 0.56185 14 H(1) 0.00002 0.10061 0.03590 0.03356 15 O(17) 0.01882 -11.40929 -4.07112 -3.80573 16 O(17) 0.02464 -14.93828 -5.33035 -4.98287 17 H(1) 0.00163 7.28035 2.59781 2.42846 18 H(1) -0.00023 -1.02628 -0.36620 -0.34233 19 O(17) 0.04274 -25.90592 -9.24387 -8.64128 20 O(17) 0.03742 -22.68635 -8.09505 -7.56735 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010179 -0.006564 0.016743 2 Atom -0.005198 -0.002533 0.007731 3 Atom -0.005521 -0.003203 0.008725 4 Atom -0.002603 -0.005109 0.007713 5 Atom -0.076197 0.244554 -0.168357 6 Atom -0.052125 0.072881 -0.020756 7 Atom 0.046257 -0.017716 -0.028541 8 Atom 0.014138 -0.006845 -0.007293 9 Atom 0.000948 0.002894 -0.003843 10 Atom 0.003552 -0.003323 -0.000229 11 Atom 0.009190 -0.004673 -0.004516 12 Atom 0.003562 -0.001016 -0.002546 13 Atom 0.001644 -0.000522 -0.001121 14 Atom 0.001141 -0.000373 -0.000768 15 Atom -0.022255 0.298386 -0.276131 16 Atom 0.009785 -0.007343 -0.002442 17 Atom -0.000831 -0.002530 0.003361 18 Atom -0.002769 0.000487 0.002283 19 Atom -0.040381 -0.158323 0.198704 20 Atom 0.220833 -0.444278 0.223445 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001375 0.000910 -0.006905 2 Atom -0.000724 0.001530 -0.003563 3 Atom 0.002169 0.003954 0.005329 4 Atom -0.000471 -0.007858 0.002080 5 Atom -0.359252 0.177976 -0.274605 6 Atom 0.058920 -0.040092 -0.114502 7 Atom 0.032826 -0.031615 -0.019691 8 Atom -0.009832 0.010895 -0.004795 9 Atom -0.005141 0.001065 -0.002801 10 Atom -0.001818 0.004271 -0.001326 11 Atom -0.001625 -0.004098 -0.000231 12 Atom -0.001336 -0.000445 -0.000446 13 Atom -0.001586 0.000335 -0.000682 14 Atom -0.002144 -0.001440 0.001021 15 Atom -0.416727 0.025049 -0.033446 16 Atom 0.002948 0.021019 -0.017626 17 Atom 0.004114 0.005932 0.002620 18 Atom -0.003277 -0.006663 0.005389 19 Atom -0.007076 -0.262273 0.049186 20 Atom 0.769288 -1.183129 -0.776291 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0107 -1.442 -0.515 -0.481 0.9029 0.4230 0.0764 1 C(13) Bbb -0.0079 -1.066 -0.380 -0.355 -0.4277 0.8663 0.2581 Bcc 0.0187 2.508 0.895 0.837 0.0430 -0.2657 0.9631 Baa -0.0054 -2.895 -1.033 -0.966 0.9848 0.1583 -0.0716 2 H(1) Bbb -0.0036 -1.931 -0.689 -0.644 -0.1285 0.9411 0.3128 Bcc 0.0090 4.826 1.722 1.610 0.1169 -0.2988 0.9471 Baa -0.0069 -3.673 -1.310 -1.225 0.9112 -0.4011 -0.0939 3 H(1) Bbb -0.0050 -2.679 -0.956 -0.894 0.3285 0.8450 -0.4220 Bcc 0.0119 6.352 2.267 2.119 0.2486 0.3537 0.9017 Baa -0.0070 -3.755 -1.340 -1.253 0.8173 -0.3185 0.4803 4 H(1) Bbb -0.0052 -2.753 -0.982 -0.918 0.3355 0.9406 0.0528 Bcc 0.0122 6.508 2.322 2.171 -0.4686 0.1179 0.8755 Baa -0.3092 -41.498 -14.808 -13.842 0.8322 0.5538 0.0282 5 C(13) Bbb -0.3052 -40.949 -14.612 -13.659 -0.2355 0.3068 0.9222 Bcc 0.6144 82.447 29.419 27.501 -0.5021 0.7741 -0.3857 Baa -0.0976 -52.101 -18.591 -17.379 0.0176 0.5532 0.8329 6 H(1) Bbb -0.0747 -39.877 -14.229 -13.302 0.9530 -0.2613 0.1535 Bcc 0.1724 91.978 32.820 30.681 0.3025 0.7910 -0.5317 Baa -0.0442 -5.934 -2.117 -1.979 0.1254 0.4869 0.8644 7 C(13) Bbb -0.0292 -3.918 -1.398 -1.307 -0.4966 0.7850 -0.3702 Bcc 0.0734 9.852 3.515 3.286 0.8589 0.3829 -0.3403 Baa -0.0121 -1.628 -0.581 -0.543 -0.2206 0.3976 0.8907 8 C(13) Bbb -0.0106 -1.423 -0.508 -0.475 0.4550 0.8497 -0.2666 Bcc 0.0227 3.051 1.089 1.018 0.8627 -0.3464 0.3683 Baa -0.0050 -2.690 -0.960 -0.897 0.2410 0.4581 0.8556 9 H(1) Bbb -0.0028 -1.497 -0.534 -0.499 0.7599 0.4594 -0.4599 Bcc 0.0078 4.187 1.494 1.397 -0.6038 0.7610 -0.2374 Baa -0.0038 -2.047 -0.730 -0.683 0.1031 0.9669 0.2333 10 H(1) Bbb -0.0030 -1.597 -0.570 -0.533 -0.5676 -0.1355 0.8121 Bcc 0.0068 3.644 1.300 1.215 0.8168 -0.2161 0.5348 Baa -0.0060 -0.806 -0.288 -0.269 0.2759 0.4801 0.8327 11 C(13) Bbb -0.0045 -0.599 -0.214 -0.200 -0.0428 0.8716 -0.4883 Bcc 0.0105 1.405 0.501 0.469 0.9602 -0.0991 -0.2610 Baa -0.0028 -1.481 -0.528 -0.494 0.1370 0.3400 0.9304 12 H(1) Bbb -0.0012 -0.621 -0.222 -0.207 0.2217 0.9049 -0.3633 Bcc 0.0039 2.102 0.750 0.701 0.9654 -0.2560 -0.0487 Baa -0.0017 -0.927 -0.331 -0.309 0.2717 0.7155 0.6436 13 H(1) Bbb -0.0008 -0.452 -0.161 -0.151 -0.4257 -0.5105 0.7471 Bcc 0.0026 1.379 0.492 0.460 0.8631 -0.4770 0.1659 Baa -0.0019 -1.008 -0.360 -0.336 0.5761 0.8174 -0.0042 14 H(1) Bbb -0.0015 -0.808 -0.288 -0.270 0.3206 -0.2213 0.9210 Bcc 0.0034 1.816 0.648 0.606 0.7519 -0.5320 -0.3895 Baa -0.3085 22.325 7.966 7.447 0.8245 0.5630 -0.0562 15 O(17) Bbb -0.2781 20.120 7.179 6.711 0.0191 0.0717 0.9972 Bcc 0.5866 -42.445 -15.145 -14.158 -0.5655 0.8233 -0.0483 Baa -0.0300 2.169 0.774 0.723 -0.4102 0.5930 0.6928 16 O(17) Bbb 0.0021 -0.155 -0.055 -0.052 0.5691 0.7601 -0.3137 Bcc 0.0278 -2.014 -0.719 -0.672 0.7126 -0.2656 0.6493 Baa -0.0064 -3.428 -1.223 -1.144 0.7492 -0.5927 -0.2955 17 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.3275 0.7194 -0.6125 Bcc 0.0093 4.969 1.773 1.657 0.5757 0.3622 0.7331 Baa -0.0074 -3.946 -1.408 -1.316 0.8026 -0.0713 0.5923 18 H(1) Bbb -0.0034 -1.789 -0.638 -0.597 0.3603 0.8492 -0.3860 Bcc 0.0107 5.735 2.046 1.913 -0.4754 0.5232 0.7072 Baa -0.2168 15.689 5.598 5.233 0.7724 -0.3514 0.5291 19 O(17) Bbb -0.1544 11.174 3.987 3.727 0.3401 0.9323 0.1227 Bcc 0.3713 -26.864 -9.586 -8.961 -0.5364 0.0852 0.8396 Baa -0.9624 69.637 24.848 23.228 0.5693 0.3011 0.7651 20 O(17) Bbb -0.9498 68.724 24.523 22.924 -0.5153 0.8558 0.0466 Bcc 1.9121 -138.362 -49.371 -46.152 -0.6407 -0.4207 0.6423 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\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,-0.9730884696,0.4784537782,1.8578346027\H,-0.6269620954, -0.3338718984,2.5008478775\H,-0.3348388276,1.3455058106,2.0164430496\H ,-1.9931194641,0.7308174045,2.1410279808\C,-0.9103807223,0.0839980221, 0.4124191589\H,-1.0960837367,1.1592496575,-0.3486139499\C,0.4903583895 ,-0.0237390817,-0.2447179565\C,1.5654985917,-0.7018545978,0.577258096\ H,1.1840815884,-1.6831925972,0.8684311485\H,1.7261824933,-0.1346226267 ,1.495582811\C,2.8765825989,-0.8556327579,-0.1851815877\H,3.278753361, 0.1161532813,-0.4678101816\H,3.6202302631,-1.3671891944,0.4247086381\H ,2.7308623638,-1.4373209764,-1.0962300712\O,-1.7980010881,-0.943281197 4,0.2110720417\O,-1.8452954894,-1.3181358381,-1.1602572705\H,-2.616044 0692,-0.8275544628,-1.4673803195\H,0.3648047377,-0.5117718383,-1.21292 73558\O,0.8190412259,1.3410349624,-0.4303877784\O,-0.3186876508,1.8927 021506,-1.0146429336\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.81383 41\S2=0.759464\S2-1=0.\S2A=0.750044\RMSD=6.265e-09\RMSF=1.733e-06\Dipo le=-0.3650382,-0.6511492,0.5406981\Quadrupole=4.4641152,-6.0801058,1.6 159907,-2.7733772,2.2230422,2.2776347\PG=C01 [X(C5H11O4)]\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 5 days 23 hours 19 minutes 10.0 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 08:22:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-14-ts040.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.9730884696,0.4784537782,1.8578346027 H,0,-0.6269620954,-0.3338718984,2.5008478775 H,0,-0.3348388276,1.3455058106,2.0164430496 H,0,-1.9931194641,0.7308174045,2.1410279808 C,0,-0.9103807223,0.0839980221,0.4124191589 H,0,-1.0960837367,1.1592496575,-0.3486139499 C,0,0.4903583895,-0.0237390817,-0.2447179565 C,0,1.5654985917,-0.7018545978,0.577258096 H,0,1.1840815884,-1.6831925972,0.8684311485 H,0,1.7261824933,-0.1346226267,1.495582811 C,0,2.8765825989,-0.8556327579,-0.1851815877 H,0,3.278753361,0.1161532813,-0.4678101816 H,0,3.6202302631,-1.3671891944,0.4247086381 H,0,2.7308623638,-1.4373209764,-1.0962300712 O,0,-1.7980010881,-0.9432811974,0.2110720417 O,0,-1.8452954894,-1.3181358381,-1.1602572705 H,0,-2.6160440692,-0.8275544628,-1.4673803195 H,0,0.3648047377,-0.5117718383,-1.2129273558 O,0,0.8190412259,1.3410349624,-0.4303877784 O,0,-0.3186876508,1.8927021506,-1.0146429336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4996 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3303 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.551 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3725 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2593 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5137 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0915 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.416 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0924 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5244 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.089 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4224 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9639 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7158 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4376 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0105 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0884 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.9978 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5493 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.4479 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.6732 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 108.1341 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.5508 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 115.5159 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 118.0299 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.4023 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 116.2638 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 107.6384 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 101.434 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 111.2892 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.7611 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 109.9579 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 107.4085 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 109.1886 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 112.61 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.101 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 110.059 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.2841 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 110.9401 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.761 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.8954 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.1944 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.9667 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.9637 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.1115 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 101.5163 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.3078 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.9644 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -168.5344 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -72.039 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 64.8571 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -48.8147 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 47.6808 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) -175.4232 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 71.0814 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 167.5769 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -55.5271 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 102.957 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -15.2164 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -134.7475 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 42.943 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 168.5159 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -76.0338 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 153.1266 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -81.3005 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 34.1499 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -89.6926 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) 35.8804 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 151.3307 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) 176.7027 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) 53.7093 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) -46.5782 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -12.036 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) 54.3879 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -61.4242 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) 175.7174 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -69.3171 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 174.8709 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) 52.0124 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 168.7288 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) 52.9167 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -69.9417 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -47.9211 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -171.4512 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 65.8036 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 61.1679 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -178.6597 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -58.8069 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -179.0246 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -58.8523 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 61.0006 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -61.0748 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 59.0975 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.9504 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) -96.9764 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 35.607 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 -0.973088 0.478454 1.857835 2 1 0 -0.626962 -0.333872 2.500848 3 1 0 -0.334839 1.345506 2.016443 4 1 0 -1.993119 0.730817 2.141028 5 6 0 -0.910381 0.083998 0.412419 6 1 0 -1.096084 1.159250 -0.348614 7 6 0 0.490358 -0.023739 -0.244718 8 6 0 1.565499 -0.701855 0.577258 9 1 0 1.184082 -1.683193 0.868431 10 1 0 1.726182 -0.134623 1.495583 11 6 0 2.876583 -0.855633 -0.185182 12 1 0 3.278753 0.116153 -0.467810 13 1 0 3.620230 -1.367189 0.424709 14 1 0 2.730862 -1.437321 -1.096230 15 8 0 -1.798001 -0.943281 0.211072 16 8 0 -1.845295 -1.318136 -1.160257 17 1 0 -2.616044 -0.827554 -1.467380 18 1 0 0.364805 -0.511772 -1.212927 19 8 0 0.819041 1.341035 -0.430388 20 8 0 -0.318688 1.892702 -1.014643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092311 0.000000 3 H 1.088255 1.772087 0.000000 4 H 1.088278 1.769017 1.772924 0.000000 5 C 1.499584 2.148599 2.120270 2.139810 0.000000 6 H 2.312364 3.250988 2.491522 2.680773 1.330347 7 C 2.610479 2.980389 2.769229 3.525451 1.550970 8 C 3.078543 2.939812 3.142327 4.142667 2.602828 9 H 3.210143 2.786634 3.577438 4.188264 2.778072 10 H 2.791622 2.566622 2.590344 3.872828 2.858759 11 C 4.557814 4.445426 4.472738 5.625129 3.947293 12 H 4.859840 4.926466 4.554215 5.914093 4.280734 13 H 5.153525 4.839085 5.053207 6.233545 4.757366 14 H 5.110376 5.042971 5.179902 6.123452 4.224818 15 O 2.326723 2.643064 3.261710 2.562305 1.372484 16 O 3.619027 3.982060 4.412243 3.888257 2.305072 17 H 3.932177 4.466207 4.697139 3.979594 2.697010 18 H 3.492862 3.848035 3.790490 4.284023 2.150068 19 O 3.031788 3.672653 2.705262 3.859118 2.298122 20 O 3.267945 4.172690 3.080124 3.756588 2.378659 6 7 8 9 10 6 H 0.000000 7 C 1.981680 0.000000 8 C 3.377124 1.513741 0.000000 9 H 3.841853 2.115216 1.092376 0.000000 10 H 3.611143 2.137336 1.091280 1.756491 0.000000 11 C 4.457414 2.527777 1.524435 2.158591 2.160612 12 H 4.499051 2.800801 2.167152 3.067709 2.515607 13 H 5.405973 3.471180 2.165148 2.496311 2.500682 14 H 4.684723 2.782651 2.167844 2.512544 3.069837 15 O 2.286170 2.507966 3.391977 3.142039 3.837156 16 O 2.712475 2.822934 3.877148 3.664146 4.605393 17 H 2.740312 3.433767 4.656355 4.541925 5.302286 18 H 2.381921 1.091499 2.163923 2.524974 3.054770 19 O 1.925470 1.416020 2.397070 3.311516 2.590335 20 O 1.259322 2.218127 3.579949 4.311764 3.820049 11 12 13 14 15 11 C 0.000000 12 H 1.089031 0.000000 13 H 1.089343 1.764512 0.000000 14 H 1.090690 1.763059 1.763278 0.000000 15 O 4.692167 5.230365 5.438986 4.739591 0.000000 16 O 4.843636 5.365869 5.690913 4.578157 1.422426 17 H 5.640370 6.052963 6.539291 5.394347 1.870772 18 H 2.735604 3.072554 3.743179 2.543322 2.625205 19 O 3.019760 2.748076 3.989026 3.437683 3.532489 20 O 4.295475 4.049288 5.311657 4.516134 3.425427 16 17 18 19 20 16 O 0.000000 17 H 0.963871 0.000000 18 H 2.353198 3.008309 0.000000 19 O 3.834396 4.192606 2.061939 0.000000 20 O 3.558260 3.589236 2.507583 1.392881 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 -0.959404 0.374820 1.885937 2 1 0 -0.617219 -0.481144 2.471923 3 1 0 -0.315882 1.225458 2.101788 4 1 0 -1.977575 0.613309 2.187269 5 6 0 -0.900863 0.078742 0.417038 6 1 0 -1.081238 1.204088 -0.269172 7 6 0 0.498377 0.007662 -0.248230 8 6 0 1.570578 -0.730713 0.524168 9 1 0 1.183791 -1.727294 0.748902 10 1 0 1.735761 -0.227870 1.478503 11 6 0 2.879760 -0.840084 -0.249127 12 1 0 3.287255 0.146270 -0.466018 13 1 0 3.621179 -1.396020 0.323499 14 1 0 2.729465 -1.357928 -1.197206 15 8 0 -1.794745 -0.927425 0.148122 16 8 0 -1.845994 -1.208327 -1.245350 17 1 0 -2.614248 -0.693653 -1.517278 18 1 0 0.368724 -0.412990 -1.247035 19 8 0 0.834813 1.379957 -0.341667 20 8 0 -0.300412 1.976447 -0.885342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8732653 1.1662090 1.0573444 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.8636499783 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.8516783152 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts040.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) = -497.813834121 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 0.93645053D+02 **** Warning!!: The largest beta MO coefficient is 0.93975062D+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= 7.50D+01 3.39D+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= 1.31D+01 3.47D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.62D-01 1.91D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-02 1.24D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.45D-04 1.42D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.71D-06 1.56D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.12D-08 1.53D-05. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.07D-10 1.86D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.88D-12 2.33D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.19D-14 2.26D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.87D-15 3.27D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.78D-15 3.44D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 7.62D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 88.86 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 -- -19.35906 -19.33658 -19.31855 -19.30282 -10.37500 Alpha occ. eigenvalues -- -10.35325 -10.29902 -10.29761 -10.27987 -1.27800 Alpha occ. eigenvalues -- -1.24699 -1.06132 -0.98606 -0.89316 -0.86622 Alpha occ. eigenvalues -- -0.79818 -0.73250 -0.69379 -0.64807 -0.63877 Alpha occ. eigenvalues -- -0.59131 -0.58263 -0.55827 -0.54941 -0.52707 Alpha occ. eigenvalues -- -0.51346 -0.49867 -0.49347 -0.47749 -0.46062 Alpha occ. eigenvalues -- -0.45652 -0.43703 -0.42440 -0.41804 -0.40593 Alpha occ. eigenvalues -- -0.33915 -0.30644 Alpha virt. eigenvalues -- 0.02778 0.03148 0.03468 0.04542 0.05096 Alpha virt. eigenvalues -- 0.05517 0.06199 0.06572 0.06878 0.07496 Alpha virt. eigenvalues -- 0.07905 0.08509 0.09676 0.10572 0.11246 Alpha virt. eigenvalues -- 0.11636 0.11877 0.12104 0.12607 0.13455 Alpha virt. eigenvalues -- 0.13591 0.14142 0.14497 0.14722 0.14826 Alpha virt. eigenvalues -- 0.15117 0.15900 0.16584 0.17246 0.17739 Alpha virt. eigenvalues -- 0.18368 0.19258 0.19679 0.20480 0.20801 Alpha virt. eigenvalues -- 0.21438 0.21750 0.22238 0.22653 0.23342 Alpha virt. eigenvalues -- 0.23831 0.24279 0.24762 0.25128 0.25552 Alpha virt. eigenvalues -- 0.25888 0.25981 0.27227 0.27515 0.28157 Alpha virt. eigenvalues -- 0.28514 0.28967 0.29312 0.29658 0.30432 Alpha virt. eigenvalues -- 0.31193 0.31795 0.32141 0.32396 0.33143 Alpha virt. eigenvalues -- 0.33837 0.34062 0.34808 0.35368 0.35904 Alpha virt. eigenvalues -- 0.36467 0.36754 0.37504 0.37724 0.38093 Alpha virt. eigenvalues -- 0.38855 0.39059 0.39337 0.39652 0.40037 Alpha virt. eigenvalues -- 0.40572 0.41041 0.41114 0.41968 0.42292 Alpha virt. eigenvalues -- 0.42904 0.43390 0.43622 0.44270 0.44446 Alpha virt. eigenvalues -- 0.45739 0.46041 0.46514 0.46699 0.47026 Alpha virt. eigenvalues -- 0.47502 0.48095 0.49036 0.49633 0.49932 Alpha virt. eigenvalues -- 0.50315 0.50891 0.52183 0.52361 0.52541 Alpha virt. eigenvalues -- 0.53392 0.53870 0.54779 0.55166 0.55832 Alpha virt. eigenvalues -- 0.56280 0.56949 0.57241 0.57427 0.57887 Alpha virt. eigenvalues -- 0.58134 0.60271 0.60367 0.60991 0.61535 Alpha virt. eigenvalues -- 0.61785 0.62953 0.63616 0.64197 0.65153 Alpha virt. eigenvalues -- 0.65633 0.66386 0.67827 0.68713 0.69607 Alpha virt. eigenvalues -- 0.70052 0.71548 0.71742 0.72538 0.73529 Alpha virt. eigenvalues -- 0.74321 0.74569 0.74670 0.75618 0.76472 Alpha virt. eigenvalues -- 0.77574 0.78882 0.79394 0.79654 0.80794 Alpha virt. eigenvalues -- 0.81049 0.81749 0.81999 0.82972 0.83860 Alpha virt. eigenvalues -- 0.84220 0.85154 0.85468 0.86286 0.86633 Alpha virt. eigenvalues -- 0.87196 0.88307 0.88455 0.88749 0.89850 Alpha virt. eigenvalues -- 0.90249 0.90584 0.91329 0.91848 0.92512 Alpha virt. eigenvalues -- 0.92783 0.93517 0.94219 0.94601 0.95763 Alpha virt. eigenvalues -- 0.96478 0.96997 0.97230 0.97833 0.98766 Alpha virt. eigenvalues -- 0.99627 0.99926 1.00386 1.00884 1.01540 Alpha virt. eigenvalues -- 1.01955 1.03177 1.03928 1.04477 1.04695 Alpha virt. eigenvalues -- 1.05158 1.05981 1.06430 1.07573 1.08374 Alpha virt. eigenvalues -- 1.09281 1.09571 1.10320 1.11337 1.11900 Alpha virt. eigenvalues -- 1.13002 1.13497 1.14037 1.14538 1.15401 Alpha virt. eigenvalues -- 1.15840 1.17441 1.17551 1.17958 1.18627 Alpha virt. eigenvalues -- 1.19525 1.20420 1.21058 1.21776 1.21824 Alpha virt. eigenvalues -- 1.22763 1.24390 1.24614 1.24735 1.25554 Alpha virt. eigenvalues -- 1.26280 1.27519 1.28444 1.28784 1.29892 Alpha virt. eigenvalues -- 1.30045 1.30868 1.32209 1.33436 1.33697 Alpha virt. eigenvalues -- 1.34522 1.35685 1.36173 1.37343 1.37762 Alpha virt. eigenvalues -- 1.39031 1.39985 1.41168 1.42316 1.43318 Alpha virt. eigenvalues -- 1.43510 1.44816 1.44927 1.46783 1.47304 Alpha virt. eigenvalues -- 1.47662 1.48351 1.49643 1.50283 1.51412 Alpha virt. eigenvalues -- 1.52016 1.52756 1.52989 1.54246 1.54565 Alpha virt. eigenvalues -- 1.54922 1.55589 1.55893 1.56524 1.57809 Alpha virt. eigenvalues -- 1.57961 1.58724 1.59663 1.59997 1.61135 Alpha virt. eigenvalues -- 1.61943 1.62416 1.62652 1.63932 1.64416 Alpha virt. eigenvalues -- 1.65081 1.65624 1.65801 1.67575 1.68272 Alpha virt. eigenvalues -- 1.69196 1.70115 1.70820 1.71408 1.72596 Alpha virt. eigenvalues -- 1.73365 1.74316 1.75310 1.75890 1.77099 Alpha virt. eigenvalues -- 1.77578 1.77808 1.78977 1.80191 1.81598 Alpha virt. eigenvalues -- 1.82115 1.83187 1.83637 1.83755 1.84498 Alpha virt. eigenvalues -- 1.86103 1.87030 1.87841 1.89894 1.90702 Alpha virt. eigenvalues -- 1.91964 1.92696 1.93344 1.94004 1.94368 Alpha virt. eigenvalues -- 1.95720 1.96248 1.97339 1.98480 2.00045 Alpha virt. eigenvalues -- 2.00927 2.02859 2.03464 2.05031 2.06710 Alpha virt. eigenvalues -- 2.07970 2.08468 2.09239 2.10173 2.11728 Alpha virt. eigenvalues -- 2.12110 2.12417 2.14059 2.14623 2.15727 Alpha virt. eigenvalues -- 2.16968 2.18416 2.20035 2.21464 2.21962 Alpha virt. eigenvalues -- 2.22767 2.24643 2.24971 2.26345 2.27047 Alpha virt. eigenvalues -- 2.27916 2.29063 2.29553 2.31249 2.31476 Alpha virt. eigenvalues -- 2.33522 2.35137 2.36635 2.37776 2.38284 Alpha virt. eigenvalues -- 2.38558 2.40113 2.42033 2.43584 2.45017 Alpha virt. eigenvalues -- 2.45842 2.47611 2.48715 2.50661 2.52040 Alpha virt. eigenvalues -- 2.54612 2.56018 2.56089 2.56871 2.57820 Alpha virt. eigenvalues -- 2.60005 2.60673 2.63020 2.65326 2.68192 Alpha virt. eigenvalues -- 2.69356 2.70576 2.72624 2.73298 2.74119 Alpha virt. eigenvalues -- 2.76480 2.78088 2.80685 2.81201 2.83845 Alpha virt. eigenvalues -- 2.85072 2.87192 2.89297 2.90212 2.94050 Alpha virt. eigenvalues -- 2.94566 2.97236 2.98112 3.00175 3.02371 Alpha virt. eigenvalues -- 3.05765 3.07887 3.09366 3.11706 3.12259 Alpha virt. eigenvalues -- 3.15206 3.17249 3.19110 3.19687 3.21730 Alpha virt. eigenvalues -- 3.21977 3.23551 3.24281 3.25665 3.27983 Alpha virt. eigenvalues -- 3.29985 3.31482 3.32596 3.34627 3.35236 Alpha virt. eigenvalues -- 3.38037 3.39674 3.40809 3.41689 3.42750 Alpha virt. eigenvalues -- 3.43263 3.45218 3.45777 3.47474 3.47699 Alpha virt. eigenvalues -- 3.49547 3.50568 3.51228 3.52725 3.55246 Alpha virt. eigenvalues -- 3.55917 3.57749 3.58363 3.59281 3.60614 Alpha virt. eigenvalues -- 3.61512 3.64041 3.64508 3.65748 3.66129 Alpha virt. eigenvalues -- 3.68088 3.69479 3.69664 3.71471 3.74164 Alpha virt. eigenvalues -- 3.74769 3.76197 3.76552 3.78615 3.80007 Alpha virt. eigenvalues -- 3.80927 3.81248 3.84327 3.85581 3.86449 Alpha virt. eigenvalues -- 3.87154 3.87483 3.90608 3.93386 3.94087 Alpha virt. eigenvalues -- 3.95908 3.97020 3.98801 3.99786 4.01331 Alpha virt. eigenvalues -- 4.02091 4.02879 4.04084 4.05534 4.07386 Alpha virt. eigenvalues -- 4.07804 4.09400 4.11732 4.12579 4.13817 Alpha virt. eigenvalues -- 4.14724 4.15606 4.16764 4.18565 4.20291 Alpha virt. eigenvalues -- 4.20854 4.23568 4.24474 4.25473 4.26999 Alpha virt. eigenvalues -- 4.27790 4.30745 4.31780 4.33245 4.33835 Alpha virt. eigenvalues -- 4.34622 4.37286 4.38454 4.39446 4.41886 Alpha virt. eigenvalues -- 4.45441 4.45802 4.47189 4.49465 4.50241 Alpha virt. eigenvalues -- 4.51233 4.52497 4.54604 4.55109 4.57915 Alpha virt. eigenvalues -- 4.58203 4.58909 4.59686 4.62105 4.62986 Alpha virt. eigenvalues -- 4.63664 4.65084 4.66364 4.66626 4.69454 Alpha virt. eigenvalues -- 4.71252 4.72432 4.75039 4.77790 4.79427 Alpha virt. eigenvalues -- 4.80315 4.82783 4.85242 4.85585 4.87724 Alpha virt. eigenvalues -- 4.89979 4.90748 4.94747 4.94942 4.96529 Alpha virt. eigenvalues -- 4.97459 4.98790 5.00460 5.01928 5.03280 Alpha virt. eigenvalues -- 5.04523 5.06119 5.07318 5.08681 5.09252 Alpha virt. eigenvalues -- 5.11650 5.13974 5.16995 5.18349 5.19249 Alpha virt. eigenvalues -- 5.20498 5.21992 5.22228 5.25470 5.26099 Alpha virt. eigenvalues -- 5.28325 5.28929 5.32325 5.34703 5.36846 Alpha virt. eigenvalues -- 5.40380 5.42156 5.43767 5.46415 5.47763 Alpha virt. eigenvalues -- 5.48667 5.51518 5.53318 5.54409 5.57726 Alpha virt. eigenvalues -- 5.65467 5.66702 5.68118 5.71947 5.72574 Alpha virt. eigenvalues -- 5.77054 5.79677 5.86105 5.87385 5.88253 Alpha virt. eigenvalues -- 5.91987 5.94034 5.96481 5.98395 5.99815 Alpha virt. eigenvalues -- 6.02952 6.06551 6.08751 6.11110 6.12838 Alpha virt. eigenvalues -- 6.19003 6.23043 6.26057 6.29743 6.31887 Alpha virt. eigenvalues -- 6.35521 6.43191 6.47485 6.48041 6.48802 Alpha virt. eigenvalues -- 6.51193 6.53394 6.56046 6.57551 6.60311 Alpha virt. eigenvalues -- 6.61422 6.65345 6.66043 6.68089 6.70091 Alpha virt. eigenvalues -- 6.73361 6.74007 6.76096 6.78541 6.80642 Alpha virt. eigenvalues -- 6.89444 6.90511 6.92659 6.94118 6.96877 Alpha virt. eigenvalues -- 6.99334 7.00863 7.02339 7.05072 7.06654 Alpha virt. eigenvalues -- 7.08235 7.08677 7.12929 7.16940 7.21965 Alpha virt. eigenvalues -- 7.23453 7.29937 7.33438 7.36976 7.44434 Alpha virt. eigenvalues -- 7.48475 7.54541 7.64537 7.67835 7.72485 Alpha virt. eigenvalues -- 7.77310 7.93852 8.02232 8.22968 8.37477 Alpha virt. eigenvalues -- 8.42620 14.19939 14.90143 15.44157 15.59652 Alpha virt. eigenvalues -- 17.23462 17.46714 18.18854 18.70223 19.20559 Beta occ. eigenvalues -- -19.35598 -19.33657 -19.31691 -19.29177 -10.36865 Beta occ. eigenvalues -- -10.35298 -10.29923 -10.29745 -10.27977 -1.27312 Beta occ. eigenvalues -- -1.23471 -1.05637 -0.96833 -0.88484 -0.86102 Beta occ. eigenvalues -- -0.79345 -0.72613 -0.68949 -0.63669 -0.62924 Beta occ. eigenvalues -- -0.58065 -0.57648 -0.55195 -0.54277 -0.51932 Beta occ. eigenvalues -- -0.49998 -0.49601 -0.49042 -0.46804 -0.45494 Beta occ. eigenvalues -- -0.44676 -0.43379 -0.41730 -0.39991 -0.39188 Beta occ. eigenvalues -- -0.32157 Beta virt. eigenvalues -- -0.04971 0.02903 0.03248 0.03537 0.04630 Beta virt. eigenvalues -- 0.05142 0.05595 0.06243 0.06674 0.06978 Beta virt. eigenvalues -- 0.07628 0.07995 0.08667 0.09777 0.10663 Beta virt. eigenvalues -- 0.11363 0.11723 0.11934 0.12214 0.12707 Beta virt. eigenvalues -- 0.13504 0.13809 0.14274 0.14614 0.14798 Beta virt. eigenvalues -- 0.15041 0.15241 0.15968 0.16678 0.17325 Beta virt. eigenvalues -- 0.17806 0.18486 0.19402 0.19954 0.20775 Beta virt. eigenvalues -- 0.20897 0.21592 0.21952 0.22305 0.22778 Beta virt. eigenvalues -- 0.23456 0.23931 0.24626 0.24906 0.25273 Beta virt. eigenvalues -- 0.25771 0.25990 0.26205 0.27599 0.27890 Beta virt. eigenvalues -- 0.28472 0.28597 0.29115 0.29624 0.29796 Beta virt. eigenvalues -- 0.30595 0.31377 0.31917 0.32204 0.32530 Beta virt. eigenvalues -- 0.33276 0.33913 0.34143 0.35047 0.35664 Beta virt. eigenvalues -- 0.36060 0.36623 0.36947 0.37624 0.37859 Beta virt. eigenvalues -- 0.38167 0.38958 0.39180 0.39646 0.39760 Beta virt. eigenvalues -- 0.40130 0.40858 0.41169 0.41380 0.42029 Beta virt. eigenvalues -- 0.42389 0.43059 0.43468 0.43737 0.44382 Beta virt. eigenvalues -- 0.44677 0.45817 0.46129 0.46641 0.46797 Beta virt. eigenvalues -- 0.47137 0.47613 0.48162 0.49321 0.49710 Beta virt. eigenvalues -- 0.50034 0.50398 0.50995 0.52224 0.52486 Beta virt. eigenvalues -- 0.52661 0.53461 0.54019 0.54904 0.55325 Beta virt. eigenvalues -- 0.56006 0.56352 0.57018 0.57445 0.57546 Beta virt. eigenvalues -- 0.58011 0.58181 0.60335 0.60493 0.61051 Beta virt. eigenvalues -- 0.61613 0.61942 0.63081 0.63763 0.64224 Beta virt. eigenvalues -- 0.65261 0.65697 0.66523 0.67904 0.68893 Beta virt. eigenvalues -- 0.69728 0.70142 0.71622 0.71843 0.72680 Beta virt. eigenvalues -- 0.73595 0.74420 0.74662 0.74756 0.75772 Beta virt. eigenvalues -- 0.76659 0.77671 0.78924 0.79453 0.79717 Beta virt. eigenvalues -- 0.80912 0.81108 0.81896 0.82137 0.83205 Beta virt. eigenvalues -- 0.83915 0.84304 0.85282 0.85561 0.86433 Beta virt. eigenvalues -- 0.86710 0.87268 0.88382 0.88513 0.88805 Beta virt. eigenvalues -- 0.89923 0.90347 0.90664 0.91388 0.91925 Beta virt. eigenvalues -- 0.92641 0.92840 0.93595 0.94391 0.94702 Beta virt. eigenvalues -- 0.95841 0.96577 0.97097 0.97290 0.98070 Beta virt. eigenvalues -- 0.98819 0.99767 1.00067 1.00470 1.01025 Beta virt. eigenvalues -- 1.01581 1.02226 1.03249 1.04017 1.04528 Beta virt. eigenvalues -- 1.04742 1.05289 1.06062 1.06508 1.07705 Beta virt. eigenvalues -- 1.08483 1.09379 1.09633 1.10372 1.11401 Beta virt. eigenvalues -- 1.11987 1.13140 1.13595 1.14107 1.14600 Beta virt. eigenvalues -- 1.15461 1.15881 1.17530 1.17647 1.18064 Beta virt. eigenvalues -- 1.18713 1.19599 1.20512 1.21136 1.21824 Beta virt. eigenvalues -- 1.21917 1.22963 1.24442 1.24699 1.24857 Beta virt. eigenvalues -- 1.25641 1.26353 1.27602 1.28483 1.28906 Beta virt. eigenvalues -- 1.29952 1.30125 1.30955 1.32251 1.33520 Beta virt. eigenvalues -- 1.33838 1.34641 1.35766 1.36254 1.37430 Beta virt. eigenvalues -- 1.37822 1.39185 1.40093 1.41302 1.42428 Beta virt. eigenvalues -- 1.43397 1.43620 1.44916 1.45047 1.46882 Beta virt. eigenvalues -- 1.47389 1.47761 1.48531 1.49708 1.50347 Beta virt. eigenvalues -- 1.51565 1.52152 1.52928 1.53105 1.54338 Beta virt. eigenvalues -- 1.54789 1.54981 1.55755 1.56098 1.56626 Beta virt. eigenvalues -- 1.57896 1.58046 1.58888 1.59768 1.60080 Beta virt. eigenvalues -- 1.61244 1.62056 1.62517 1.62737 1.64065 Beta virt. eigenvalues -- 1.64631 1.65231 1.65748 1.65924 1.67744 Beta virt. eigenvalues -- 1.68333 1.69269 1.70303 1.71085 1.71624 Beta virt. eigenvalues -- 1.72708 1.73515 1.74383 1.75421 1.76003 Beta virt. eigenvalues -- 1.77268 1.77862 1.78073 1.79207 1.80363 Beta virt. eigenvalues -- 1.81793 1.82259 1.83402 1.83801 1.83995 Beta virt. eigenvalues -- 1.84648 1.86223 1.87262 1.87912 1.89996 Beta virt. eigenvalues -- 1.90832 1.92310 1.92912 1.93433 1.94156 Beta virt. eigenvalues -- 1.94470 1.95803 1.96351 1.97540 1.98788 Beta virt. eigenvalues -- 2.00239 2.01113 2.03132 2.03711 2.05188 Beta virt. eigenvalues -- 2.06851 2.08072 2.08596 2.09363 2.10275 Beta virt. eigenvalues -- 2.11847 2.12308 2.12507 2.14175 2.14772 Beta virt. eigenvalues -- 2.15901 2.17133 2.18509 2.20171 2.21579 Beta virt. eigenvalues -- 2.22065 2.22930 2.24790 2.25236 2.26785 Beta virt. eigenvalues -- 2.27553 2.28102 2.29197 2.29803 2.31515 Beta virt. eigenvalues -- 2.31772 2.33786 2.35420 2.36917 2.38006 Beta virt. eigenvalues -- 2.38482 2.38837 2.40430 2.42385 2.43931 Beta virt. eigenvalues -- 2.45274 2.46128 2.47784 2.49021 2.50933 Beta virt. eigenvalues -- 2.52365 2.54848 2.56305 2.56373 2.57135 Beta virt. eigenvalues -- 2.58130 2.60302 2.61000 2.63221 2.65502 Beta virt. eigenvalues -- 2.68540 2.69654 2.70923 2.72841 2.73595 Beta virt. eigenvalues -- 2.74476 2.76782 2.78295 2.80954 2.81466 Beta virt. eigenvalues -- 2.84179 2.85325 2.87421 2.89519 2.90576 Beta virt. eigenvalues -- 2.94331 2.94760 2.97459 2.98917 3.00706 Beta virt. eigenvalues -- 3.02630 3.06185 3.08120 3.09710 3.11873 Beta virt. eigenvalues -- 3.12686 3.15425 3.17441 3.19303 3.19983 Beta virt. eigenvalues -- 3.22029 3.22181 3.23782 3.24559 3.25816 Beta virt. eigenvalues -- 3.28239 3.30486 3.31750 3.32890 3.34852 Beta virt. eigenvalues -- 3.35568 3.38411 3.39991 3.41253 3.41906 Beta virt. eigenvalues -- 3.43025 3.43538 3.45467 3.46036 3.47764 Beta virt. eigenvalues -- 3.48021 3.49826 3.50831 3.51492 3.53030 Beta virt. eigenvalues -- 3.55442 3.56131 3.57949 3.58546 3.59533 Beta virt. eigenvalues -- 3.61060 3.61766 3.64224 3.64899 3.65990 Beta virt. eigenvalues -- 3.66302 3.68374 3.69661 3.69877 3.71712 Beta virt. eigenvalues -- 3.74239 3.74941 3.76375 3.76688 3.78954 Beta virt. eigenvalues -- 3.80160 3.81118 3.81430 3.84781 3.85811 Beta virt. eigenvalues -- 3.86799 3.87531 3.87739 3.90838 3.93985 Beta virt. eigenvalues -- 3.94602 3.96214 3.97340 3.98985 4.00115 Beta virt. eigenvalues -- 4.01536 4.02335 4.03011 4.04464 4.05783 Beta virt. eigenvalues -- 4.07646 4.07992 4.09864 4.11966 4.12933 Beta virt. eigenvalues -- 4.14110 4.14889 4.15968 4.17083 4.18953 Beta virt. eigenvalues -- 4.20466 4.21133 4.23862 4.24688 4.25678 Beta virt. eigenvalues -- 4.27751 4.28109 4.30997 4.32089 4.33519 Beta virt. eigenvalues -- 4.34070 4.34935 4.37613 4.39311 4.39860 Beta virt. eigenvalues -- 4.42086 4.45715 4.45928 4.47284 4.49688 Beta virt. eigenvalues -- 4.50505 4.51474 4.52815 4.54857 4.55345 Beta virt. eigenvalues -- 4.58043 4.58366 4.59077 4.59931 4.62174 Beta virt. eigenvalues -- 4.63205 4.63934 4.65445 4.66567 4.66969 Beta virt. eigenvalues -- 4.69881 4.71397 4.72543 4.75201 4.77936 Beta virt. eigenvalues -- 4.79806 4.80647 4.83151 4.85327 4.85699 Beta virt. eigenvalues -- 4.87914 4.90139 4.90946 4.94935 4.95136 Beta virt. eigenvalues -- 4.96623 4.97751 4.99011 5.00711 5.02020 Beta virt. eigenvalues -- 5.03374 5.04746 5.06288 5.07553 5.08787 Beta virt. eigenvalues -- 5.09349 5.11780 5.14119 5.17125 5.18569 Beta virt. eigenvalues -- 5.19422 5.20608 5.22108 5.22411 5.25615 Beta virt. eigenvalues -- 5.26280 5.28480 5.29116 5.32527 5.34939 Beta virt. eigenvalues -- 5.37074 5.40523 5.42244 5.43933 5.46586 Beta virt. eigenvalues -- 5.47936 5.48910 5.51661 5.53491 5.54528 Beta virt. eigenvalues -- 5.57798 5.65677 5.67453 5.68276 5.72175 Beta virt. eigenvalues -- 5.72831 5.77162 5.79894 5.86375 5.87761 Beta virt. eigenvalues -- 5.88922 5.92133 5.94122 5.96666 5.98522 Beta virt. eigenvalues -- 5.99884 6.03384 6.06678 6.09111 6.11335 Beta virt. eigenvalues -- 6.13510 6.19817 6.23427 6.26547 6.30250 Beta virt. eigenvalues -- 6.32315 6.35815 6.43591 6.47615 6.48466 Beta virt. eigenvalues -- 6.48944 6.51395 6.53638 6.56354 6.58607 Beta virt. eigenvalues -- 6.60860 6.61994 6.66247 6.66769 6.68844 Beta virt. eigenvalues -- 6.70749 6.74340 6.74789 6.76604 6.78969 Beta virt. eigenvalues -- 6.81502 6.89647 6.91002 6.92904 6.94649 Beta virt. eigenvalues -- 6.98021 6.99998 7.01751 7.03466 7.06510 Beta virt. eigenvalues -- 7.07490 7.09066 7.09628 7.14076 7.17579 Beta virt. eigenvalues -- 7.23438 7.24499 7.30389 7.34798 7.37981 Beta virt. eigenvalues -- 7.45160 7.49513 7.56011 7.65287 7.68971 Beta virt. eigenvalues -- 7.73276 7.77743 7.94843 8.03880 8.23084 Beta virt. eigenvalues -- 8.37703 8.43121 14.21348 14.90518 15.44274 Beta virt. eigenvalues -- 15.59926 17.23812 17.46833 18.19039 18.70551 Beta virt. eigenvalues -- 19.20676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.347747 0.335598 0.389702 0.428436 -0.320811 -0.114529 2 H 0.335598 0.462755 -0.023250 -0.025928 0.020026 0.003543 3 H 0.389702 -0.023250 0.398003 -0.017652 0.010723 -0.043810 4 H 0.428436 -0.025928 -0.017652 0.506288 -0.044882 -0.012207 5 C -0.320811 0.020026 0.010723 -0.044882 6.599759 0.126815 6 H -0.114529 0.003543 -0.043810 -0.012207 0.126815 0.490349 7 C -0.176282 -0.030814 -0.062909 -0.007030 -0.255205 0.008694 8 C -0.010321 0.006177 0.010954 0.005947 -0.004881 0.005797 9 H 0.016903 -0.001905 0.004281 0.000604 -0.017402 -0.006059 10 H -0.038669 -0.031450 -0.005513 0.002640 -0.076052 0.001378 11 C -0.002167 0.006339 -0.002108 0.000113 -0.004426 -0.000918 12 H 0.002845 0.000960 -0.000062 -0.000025 0.001321 -0.000869 13 H -0.002709 -0.000585 0.000103 -0.000209 0.001800 0.000750 14 H -0.000479 0.000377 -0.000406 0.000253 0.000763 -0.000022 15 O 0.036516 0.007609 -0.000149 0.000805 -0.314211 0.003191 16 O 0.015032 -0.005936 0.004232 -0.003356 -0.093845 0.011351 17 H -0.008032 -0.000828 -0.000241 0.000293 0.017180 0.006824 18 H 0.030172 -0.002033 0.006838 -0.004115 -0.027898 -0.038846 19 O -0.015605 -0.000733 0.003056 0.009296 0.068426 -0.010905 20 O 0.015853 -0.000197 0.027406 -0.002752 -0.229531 0.084655 7 8 9 10 11 12 1 C -0.176282 -0.010321 0.016903 -0.038669 -0.002167 0.002845 2 H -0.030814 0.006177 -0.001905 -0.031450 0.006339 0.000960 3 H -0.062909 0.010954 0.004281 -0.005513 -0.002108 -0.000062 4 H -0.007030 0.005947 0.000604 0.002640 0.000113 -0.000025 5 C -0.255205 -0.004881 -0.017402 -0.076052 -0.004426 0.001321 6 H 0.008694 0.005797 -0.006059 0.001378 -0.000918 -0.000869 7 C 6.155924 -0.213308 -0.001038 -0.093931 0.058374 -0.009075 8 C -0.213308 5.915497 0.368414 0.452320 -0.110671 0.001530 9 H -0.001038 0.368414 0.405842 -0.035791 -0.038878 0.003691 10 H -0.093931 0.452320 -0.035791 0.652970 -0.079074 -0.017223 11 C 0.058374 -0.110671 -0.038878 -0.079074 6.068755 0.391440 12 H -0.009075 0.001530 0.003691 -0.017223 0.391440 0.360107 13 H 0.014104 -0.049946 -0.009392 -0.003529 0.435676 -0.025038 14 H -0.016119 0.024287 -0.007931 0.006442 0.384526 0.006571 15 O 0.021761 0.047548 0.007958 0.019752 0.000371 -0.000513 16 O -0.039382 0.002820 0.005778 -0.004218 0.004718 0.001019 17 H 0.020073 -0.004902 0.000430 -0.000504 0.000007 0.000099 18 H 0.224802 -0.085356 -0.000650 0.009591 -0.030613 -0.004343 19 O -0.212786 0.093901 0.005763 0.014283 0.014067 0.004558 20 O -0.014524 -0.016122 -0.002789 -0.005260 -0.007229 -0.001068 13 14 15 16 17 18 1 C -0.002709 -0.000479 0.036516 0.015032 -0.008032 0.030172 2 H -0.000585 0.000377 0.007609 -0.005936 -0.000828 -0.002033 3 H 0.000103 -0.000406 -0.000149 0.004232 -0.000241 0.006838 4 H -0.000209 0.000253 0.000805 -0.003356 0.000293 -0.004115 5 C 0.001800 0.000763 -0.314211 -0.093845 0.017180 -0.027898 6 H 0.000750 -0.000022 0.003191 0.011351 0.006824 -0.038846 7 C 0.014104 -0.016119 0.021761 -0.039382 0.020073 0.224802 8 C -0.049946 0.024287 0.047548 0.002820 -0.004902 -0.085356 9 H -0.009392 -0.007931 0.007958 0.005778 0.000430 -0.000650 10 H -0.003529 0.006442 0.019752 -0.004218 -0.000504 0.009591 11 C 0.435676 0.384526 0.000371 0.004718 0.000007 -0.030613 12 H -0.025038 0.006571 -0.000513 0.001019 0.000099 -0.004343 13 H 0.405486 -0.004587 -0.000090 -0.000385 -0.000035 -0.002760 14 H -0.004587 0.359777 0.000898 0.000880 -0.000326 -0.012482 15 O -0.000090 0.000898 8.837933 -0.197281 0.029416 -0.016727 16 O -0.000385 0.000880 -0.197281 8.456267 0.185660 -0.063064 17 H -0.000035 -0.000326 0.029416 0.185660 0.597192 -0.001907 18 H -0.002760 -0.012482 -0.016727 -0.063064 -0.001907 0.664940 19 O -0.000858 -0.007382 -0.000563 0.010153 -0.000580 -0.062983 20 O 0.000033 0.000022 0.024924 -0.009121 -0.002728 0.032392 19 20 1 C -0.015605 0.015853 2 H -0.000733 -0.000197 3 H 0.003056 0.027406 4 H 0.009296 -0.002752 5 C 0.068426 -0.229531 6 H -0.010905 0.084655 7 C -0.212786 -0.014524 8 C 0.093901 -0.016122 9 H 0.005763 -0.002789 10 H 0.014283 -0.005260 11 C 0.014067 -0.007229 12 H 0.004558 -0.001068 13 H -0.000858 0.000033 14 H -0.007382 0.000022 15 O -0.000563 0.024924 16 O 0.010153 -0.009121 17 H -0.000580 -0.002728 18 H -0.062983 0.032392 19 O 8.808474 -0.228882 20 O -0.228882 8.870086 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.012694 -0.000084 0.003417 0.003884 -0.106674 0.011519 2 H -0.000084 0.009126 -0.000514 0.001699 0.000062 -0.001226 3 H 0.003417 -0.000514 0.003065 0.001010 -0.014514 0.002611 4 H 0.003884 0.001699 0.001010 0.000927 0.003091 0.001537 5 C -0.106674 0.000062 -0.014514 0.003091 0.879849 -0.011190 6 H 0.011519 -0.001226 0.002611 0.001537 -0.011190 -0.083315 7 C 0.020737 0.001742 0.001106 -0.002821 -0.002443 0.021823 8 C -0.005683 -0.000393 -0.001036 0.000843 0.001290 -0.004569 9 H -0.002229 0.000835 -0.000751 0.000022 0.003267 -0.000651 10 H 0.000227 0.000702 0.000352 -0.000200 -0.001427 -0.001326 11 C -0.000302 -0.000002 0.000228 -0.000037 0.001316 -0.000483 12 H 0.000234 -0.000002 -0.000025 0.000000 -0.000970 0.000194 13 H 0.000190 0.000085 -0.000041 0.000011 -0.000114 0.000024 14 H 0.000028 -0.000032 0.000044 -0.000005 -0.000096 -0.000129 15 O 0.017767 0.001473 0.001611 -0.000955 -0.099140 -0.000419 16 O 0.003277 0.000332 -0.000123 -0.000064 -0.018960 0.003406 17 H -0.000856 -0.000055 0.000041 -0.000006 0.006414 -0.000562 18 H 0.001642 0.000281 0.000361 -0.000026 -0.010641 -0.001223 19 O -0.005516 0.000463 -0.002969 -0.000159 0.010712 0.003102 20 O 0.018477 -0.000296 0.005574 -0.000215 -0.133415 -0.042226 7 8 9 10 11 12 1 C 0.020737 -0.005683 -0.002229 0.000227 -0.000302 0.000234 2 H 0.001742 -0.000393 0.000835 0.000702 -0.000002 -0.000002 3 H 0.001106 -0.001036 -0.000751 0.000352 0.000228 -0.000025 4 H -0.002821 0.000843 0.000022 -0.000200 -0.000037 0.000000 5 C -0.002443 0.001290 0.003267 -0.001427 0.001316 -0.000970 6 H 0.021823 -0.004569 -0.000651 -0.001326 -0.000483 0.000194 7 C -0.022808 0.013856 0.005456 0.008776 -0.000215 -0.002573 8 C 0.013856 0.014834 -0.004649 -0.005050 -0.000015 0.001416 9 H 0.005456 -0.004649 0.007702 -0.001006 0.000273 -0.000628 10 H 0.008776 -0.005050 -0.001006 -0.003581 -0.001324 0.000813 11 C -0.000215 -0.000015 0.000273 -0.001324 0.008980 -0.002235 12 H -0.002573 0.001416 -0.000628 0.000813 -0.002235 0.000679 13 H -0.002210 0.001901 -0.000974 -0.000039 0.001201 0.000463 14 H 0.000483 -0.000954 -0.000203 -0.000083 -0.000075 -0.000316 15 O 0.001957 -0.002101 0.000527 -0.000244 -0.000188 0.000038 16 O -0.000010 -0.000365 -0.001417 0.000168 0.000105 0.000048 17 H 0.000447 -0.000143 0.000131 -0.000091 0.000003 -0.000002 18 H -0.007906 -0.003810 -0.003322 0.000140 0.000151 0.000859 19 O 0.000634 -0.002557 -0.000954 -0.000238 -0.001429 0.002331 20 O 0.002727 0.001093 -0.001254 0.001720 0.000684 -0.000044 13 14 15 16 17 18 1 C 0.000190 0.000028 0.017767 0.003277 -0.000856 0.001642 2 H 0.000085 -0.000032 0.001473 0.000332 -0.000055 0.000281 3 H -0.000041 0.000044 0.001611 -0.000123 0.000041 0.000361 4 H 0.000011 -0.000005 -0.000955 -0.000064 -0.000006 -0.000026 5 C -0.000114 -0.000096 -0.099140 -0.018960 0.006414 -0.010641 6 H 0.000024 -0.000129 -0.000419 0.003406 -0.000562 -0.001223 7 C -0.002210 0.000483 0.001957 -0.000010 0.000447 -0.007906 8 C 0.001901 -0.000954 -0.002101 -0.000365 -0.000143 -0.003810 9 H -0.000974 -0.000203 0.000527 -0.001417 0.000131 -0.003322 10 H -0.000039 -0.000083 -0.000244 0.000168 -0.000091 0.000140 11 C 0.001201 -0.000075 -0.000188 0.000105 0.000003 0.000151 12 H 0.000463 -0.000316 0.000038 0.000048 -0.000002 0.000859 13 H -0.000517 0.000320 -0.000006 0.000017 0.000000 -0.000101 14 H 0.000320 0.000679 -0.000122 0.000124 -0.000017 0.000376 15 O -0.000006 -0.000122 0.166676 -0.004833 -0.001542 0.000428 16 O 0.000017 0.000124 -0.004833 0.006634 -0.000141 0.002110 17 H 0.000000 -0.000017 -0.001542 -0.000141 0.001894 -0.000375 18 H -0.000101 0.000376 0.000428 0.002110 -0.000375 0.012220 19 O 0.000408 -0.000009 -0.001768 0.000325 -0.000045 -0.003021 20 O -0.000028 0.000104 0.014359 0.002231 -0.000872 0.010561 19 20 1 C -0.005516 0.018477 2 H 0.000463 -0.000296 3 H -0.002969 0.005574 4 H -0.000159 -0.000215 5 C 0.010712 -0.133415 6 H 0.003102 -0.042226 7 C 0.000634 0.002727 8 C -0.002557 0.001093 9 H -0.000954 -0.001254 10 H -0.000238 0.001720 11 C -0.001429 0.000684 12 H 0.002331 -0.000044 13 H 0.000408 -0.000028 14 H -0.000009 0.000104 15 O -0.001768 0.014359 16 O 0.000325 0.002231 17 H -0.000045 -0.000872 18 H -0.003021 0.010561 19 O 0.083895 -0.041371 20 O -0.041371 0.584043 Mulliken charges and spin densities: 1 2 1 C -0.929198 -0.027249 2 H 0.280275 0.014194 3 H 0.300803 -0.000552 4 H 0.163482 0.008537 5 C 0.542330 0.506418 6 H 0.484817 -0.103106 7 C 0.628670 0.038758 8 C -0.439685 0.003910 9 H 0.302172 0.000176 10 H 0.231838 -0.001710 11 C -1.088302 0.006637 12 H 0.284076 0.000280 13 H 0.242171 0.000590 14 H 0.264939 0.000120 15 O -0.509146 0.093518 16 O -0.281322 -0.007136 17 H 0.162909 0.004225 18 H 0.385041 -0.001297 19 O -0.490699 0.041833 20 O -0.535170 0.421853 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.184638 -0.005069 5 C 0.542330 0.506418 7 C 1.013711 0.037461 8 C 0.094326 0.002375 11 C -0.297117 0.007627 15 O -0.509146 0.093518 16 O -0.118413 -0.002911 19 O -0.490699 0.041833 20 O -0.050353 0.318748 APT charges: 1 1 C -0.042930 2 H 0.000825 3 H 0.035500 4 H 0.020186 5 C 0.634686 6 H -0.186406 7 C 0.235550 8 C 0.094748 9 H -0.011637 10 H -0.020555 11 C 0.054413 12 H 0.004684 13 H -0.021061 14 H -0.012922 15 O -0.398141 16 O -0.272752 17 H 0.256722 18 H -0.019482 19 O -0.312849 20 O -0.038578 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013581 5 C 0.634686 7 C 0.216068 8 C 0.062556 11 C 0.025114 15 O -0.398141 16 O -0.016030 19 O -0.312849 20 O -0.224984 Electronic spatial extent (au): = 1324.8571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9358 Y= -1.7389 Z= 1.2607 Tot= 2.3428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7631 YY= -63.2296 ZZ= -52.2003 XY= -4.0037 XZ= 2.7384 YZ= 2.3274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9679 YY= -8.4986 ZZ= 2.5307 XY= -4.0037 XZ= 2.7384 YZ= 2.3274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.6627 YYY= -7.3905 ZZZ= -6.6941 XYY= 0.6602 XXY= 3.1227 XXZ= -13.1091 XZZ= -11.2562 YZZ= -0.7115 YYZ= 4.7831 XYZ= -1.4959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -826.4419 YYYY= -446.9350 ZZZZ= -352.1667 XXXY= 11.4920 XXXZ= 51.7486 YYYX= 9.6855 YYYZ= 3.3123 ZZZX= 17.7988 ZZZY= 4.5446 XXYY= -224.5780 XXZZ= -184.1378 YYZZ= -133.5260 XXYZ= 3.0014 YYXZ= 0.0241 ZZXY= 5.9228 N-N= 5.108516783152D+02 E-N=-2.188525568234D+03 KE= 4.949801026774D+02 Exact polarizability: 93.913 3.200 87.026 -1.781 -4.113 85.631 Approx polarizability: 93.186 4.315 97.249 0.683 -6.049 93.493 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00602 -6.77071 -2.41596 -2.25847 2 H(1) 0.01250 55.89320 19.94408 18.64396 3 H(1) 0.00124 5.52207 1.97041 1.84196 4 H(1) 0.00364 16.27502 5.80733 5.42876 5 C(13) 0.04609 51.81671 18.48949 17.28419 6 H(1) -0.01664 -74.37082 -26.53736 -24.80744 7 C(13) -0.01546 -17.38313 -6.20273 -5.79839 8 C(13) 0.00407 4.57042 1.63084 1.52453 9 H(1) 0.00051 2.29079 0.81741 0.76412 10 H(1) -0.00022 -0.96242 -0.34341 -0.32103 11 C(13) 0.00241 2.71099 0.96735 0.90429 12 H(1) -0.00009 -0.40771 -0.14548 -0.13600 13 H(1) 0.00038 1.68437 0.60103 0.56185 14 H(1) 0.00002 0.10060 0.03590 0.03356 15 O(17) 0.01882 -11.40921 -4.07109 -3.80570 16 O(17) 0.02464 -14.93824 -5.33033 -4.98286 17 H(1) 0.00163 7.28042 2.59783 2.42849 18 H(1) -0.00023 -1.02632 -0.36622 -0.34234 19 O(17) 0.04274 -25.90586 -9.24386 -8.64127 20 O(17) 0.03742 -22.68637 -8.09506 -7.56736 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010179 -0.006564 0.016743 2 Atom -0.005198 -0.002533 0.007731 3 Atom -0.005521 -0.003203 0.008725 4 Atom -0.002603 -0.005109 0.007713 5 Atom -0.076197 0.244554 -0.168357 6 Atom -0.052125 0.072881 -0.020756 7 Atom 0.046257 -0.017716 -0.028541 8 Atom 0.014138 -0.006845 -0.007293 9 Atom 0.000948 0.002894 -0.003843 10 Atom 0.003552 -0.003323 -0.000229 11 Atom 0.009190 -0.004673 -0.004516 12 Atom 0.003562 -0.001016 -0.002546 13 Atom 0.001644 -0.000522 -0.001121 14 Atom 0.001141 -0.000373 -0.000768 15 Atom -0.022255 0.298385 -0.276131 16 Atom 0.009785 -0.007342 -0.002443 17 Atom -0.000831 -0.002530 0.003361 18 Atom -0.002769 0.000487 0.002283 19 Atom -0.040380 -0.158322 0.198702 20 Atom 0.220835 -0.444274 0.223439 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001375 0.000910 -0.006905 2 Atom -0.000724 0.001530 -0.003563 3 Atom 0.002169 0.003954 0.005329 4 Atom -0.000471 -0.007858 0.002080 5 Atom -0.359252 0.177976 -0.274606 6 Atom 0.058920 -0.040092 -0.114502 7 Atom 0.032826 -0.031615 -0.019691 8 Atom -0.009832 0.010895 -0.004795 9 Atom -0.005141 0.001065 -0.002801 10 Atom -0.001818 0.004271 -0.001326 11 Atom -0.001625 -0.004098 -0.000231 12 Atom -0.001336 -0.000445 -0.000446 13 Atom -0.001586 0.000335 -0.000682 14 Atom -0.002144 -0.001440 0.001021 15 Atom -0.416728 0.025049 -0.033447 16 Atom 0.002949 0.021020 -0.017624 17 Atom 0.004114 0.005932 0.002620 18 Atom -0.003277 -0.006663 0.005389 19 Atom -0.007076 -0.262272 0.049186 20 Atom 0.769290 -1.183125 -0.776291 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0107 -1.442 -0.515 -0.481 0.9029 0.4230 0.0764 1 C(13) Bbb -0.0079 -1.066 -0.380 -0.356 -0.4277 0.8663 0.2581 Bcc 0.0187 2.508 0.895 0.837 0.0430 -0.2657 0.9631 Baa -0.0054 -2.895 -1.033 -0.966 0.9848 0.1583 -0.0716 2 H(1) Bbb -0.0036 -1.931 -0.689 -0.644 -0.1285 0.9411 0.3128 Bcc 0.0090 4.826 1.722 1.610 0.1169 -0.2988 0.9471 Baa -0.0069 -3.673 -1.310 -1.225 0.9112 -0.4011 -0.0939 3 H(1) Bbb -0.0050 -2.679 -0.956 -0.894 0.3285 0.8450 -0.4220 Bcc 0.0119 6.352 2.267 2.119 0.2486 0.3537 0.9017 Baa -0.0070 -3.755 -1.340 -1.253 0.8173 -0.3185 0.4803 4 H(1) Bbb -0.0052 -2.753 -0.982 -0.918 0.3355 0.9406 0.0528 Bcc 0.0122 6.508 2.322 2.171 -0.4686 0.1179 0.8755 Baa -0.3092 -41.498 -14.808 -13.842 0.8322 0.5538 0.0282 5 C(13) Bbb -0.3052 -40.949 -14.612 -13.659 -0.2355 0.3068 0.9222 Bcc 0.6144 82.447 29.419 27.501 -0.5021 0.7741 -0.3857 Baa -0.0976 -52.101 -18.591 -17.379 0.0176 0.5532 0.8329 6 H(1) Bbb -0.0747 -39.877 -14.229 -13.302 0.9530 -0.2613 0.1535 Bcc 0.1724 91.978 32.820 30.681 0.3025 0.7910 -0.5317 Baa -0.0442 -5.934 -2.117 -1.979 0.1254 0.4869 0.8644 7 C(13) Bbb -0.0292 -3.918 -1.398 -1.307 -0.4966 0.7850 -0.3702 Bcc 0.0734 9.852 3.515 3.286 0.8589 0.3829 -0.3403 Baa -0.0121 -1.628 -0.581 -0.543 -0.2206 0.3976 0.8907 8 C(13) Bbb -0.0106 -1.423 -0.508 -0.475 0.4550 0.8497 -0.2666 Bcc 0.0227 3.051 1.089 1.018 0.8627 -0.3464 0.3683 Baa -0.0050 -2.690 -0.960 -0.897 0.2410 0.4581 0.8556 9 H(1) Bbb -0.0028 -1.497 -0.534 -0.499 0.7599 0.4594 -0.4599 Bcc 0.0078 4.187 1.494 1.397 -0.6038 0.7610 -0.2374 Baa -0.0038 -2.047 -0.730 -0.683 0.1031 0.9669 0.2333 10 H(1) Bbb -0.0030 -1.597 -0.570 -0.533 -0.5676 -0.1355 0.8121 Bcc 0.0068 3.644 1.300 1.215 0.8168 -0.2161 0.5348 Baa -0.0060 -0.806 -0.288 -0.269 0.2759 0.4801 0.8327 11 C(13) Bbb -0.0045 -0.599 -0.214 -0.200 -0.0428 0.8716 -0.4883 Bcc 0.0105 1.405 0.501 0.469 0.9602 -0.0991 -0.2610 Baa -0.0028 -1.481 -0.528 -0.494 0.1370 0.3400 0.9304 12 H(1) Bbb -0.0012 -0.621 -0.222 -0.207 0.2217 0.9049 -0.3633 Bcc 0.0039 2.102 0.750 0.701 0.9654 -0.2560 -0.0487 Baa -0.0017 -0.927 -0.331 -0.309 0.2717 0.7155 0.6436 13 H(1) Bbb -0.0008 -0.452 -0.161 -0.151 -0.4257 -0.5105 0.7471 Bcc 0.0026 1.379 0.492 0.460 0.8631 -0.4770 0.1659 Baa -0.0019 -1.008 -0.360 -0.336 0.5761 0.8174 -0.0042 14 H(1) Bbb -0.0015 -0.808 -0.288 -0.270 0.3206 -0.2213 0.9210 Bcc 0.0034 1.816 0.648 0.606 0.7519 -0.5320 -0.3895 Baa -0.3085 22.325 7.966 7.447 0.8245 0.5630 -0.0562 15 O(17) Bbb -0.2781 20.120 7.179 6.711 0.0191 0.0716 0.9972 Bcc 0.5866 -42.445 -15.145 -14.158 -0.5655 0.8233 -0.0483 Baa -0.0300 2.169 0.774 0.723 -0.4103 0.5930 0.6928 16 O(17) Bbb 0.0021 -0.155 -0.055 -0.052 0.5690 0.7602 -0.3137 Bcc 0.0278 -2.014 -0.719 -0.672 0.7127 -0.2655 0.6493 Baa -0.0064 -3.428 -1.223 -1.144 0.7492 -0.5927 -0.2955 17 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.3275 0.7194 -0.6125 Bcc 0.0093 4.969 1.773 1.657 0.5757 0.3622 0.7331 Baa -0.0074 -3.946 -1.408 -1.316 0.8026 -0.0713 0.5923 18 H(1) Bbb -0.0034 -1.789 -0.638 -0.597 0.3603 0.8492 -0.3860 Bcc 0.0107 5.735 2.046 1.913 -0.4754 0.5232 0.7072 Baa -0.2168 15.689 5.598 5.233 0.7724 -0.3514 0.5291 19 O(17) Bbb -0.1544 11.174 3.987 3.727 0.3401 0.9323 0.1227 Bcc 0.3713 -26.864 -9.586 -8.961 -0.5364 0.0852 0.8396 Baa -0.9624 69.637 24.848 23.228 0.5692 0.3011 0.7651 20 O(17) Bbb -0.9498 68.724 24.523 22.924 -0.5153 0.8558 0.0466 Bcc 1.9121 -138.361 -49.371 -46.152 -0.6407 -0.4207 0.6423 --------------------------------------------------------------------------------- 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 ----2027.6476 -6.9783 0.0007 0.0008 0.0011 3.1531 Low frequencies --- 6.8457 73.1063 87.1108 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 71.2218759 72.7020298 24.4780286 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 -- -2027.6476 73.0987 87.0998 Red. masses -- 1.1107 4.1386 2.1964 Frc consts -- 2.6905 0.0130 0.0098 IR Inten -- 758.4044 5.6384 4.4115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.06 -0.10 0.05 0.00 0.08 -0.05 2 1 0.00 0.00 0.00 0.01 -0.15 0.01 -0.05 0.09 -0.01 3 1 0.00 0.00 -0.01 0.12 -0.15 0.08 0.05 0.06 -0.09 4 1 0.00 0.00 0.01 0.08 -0.05 0.07 0.01 0.16 -0.06 5 6 0.01 -0.05 0.03 0.02 -0.05 0.04 -0.02 0.02 -0.04 6 1 0.40 0.74 -0.53 0.03 -0.05 0.04 0.02 0.02 -0.04 7 6 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.02 -0.02 -0.04 8 6 0.00 0.00 0.00 0.04 -0.01 0.04 -0.06 -0.13 -0.09 9 1 0.01 -0.01 0.00 0.15 -0.07 -0.05 -0.02 -0.21 -0.37 10 1 0.00 0.00 0.00 -0.08 -0.04 0.08 -0.19 -0.35 0.04 11 6 0.00 0.00 0.00 0.12 0.21 0.13 0.03 0.14 0.02 12 1 0.00 0.00 0.00 0.03 0.28 0.26 0.03 0.22 0.37 13 1 0.00 0.00 0.00 0.13 0.24 0.14 -0.02 -0.01 -0.06 14 1 0.00 0.00 0.00 0.26 0.28 0.07 0.16 0.43 -0.16 15 8 0.00 0.01 0.00 -0.05 0.02 0.00 -0.04 0.02 0.03 16 8 0.00 0.00 0.00 -0.19 0.20 -0.03 -0.02 -0.10 0.05 17 1 0.00 0.00 0.00 -0.06 0.45 0.06 -0.10 -0.24 0.03 18 1 0.01 0.00 0.00 -0.02 -0.18 0.04 -0.04 0.05 -0.07 19 8 0.02 -0.01 0.01 0.01 -0.10 -0.12 0.04 -0.04 0.05 20 8 -0.05 -0.02 0.01 -0.01 -0.12 -0.09 0.08 0.04 0.05 4 5 6 A A A Frequencies -- 151.2356 173.2176 188.0867 Red. masses -- 1.7945 2.8953 1.7586 Frc consts -- 0.0242 0.0512 0.0367 IR Inten -- 39.1637 3.7066 70.6263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.05 0.17 -0.11 0.02 -0.02 0.10 -0.06 2 1 -0.05 -0.05 0.02 0.22 -0.18 -0.11 0.02 0.19 0.05 3 1 -0.03 -0.04 0.09 0.20 -0.14 0.04 -0.07 0.16 -0.14 4 1 -0.03 -0.03 0.05 0.21 -0.13 0.15 -0.04 0.08 -0.11 5 6 -0.02 0.02 0.05 0.02 0.03 -0.02 0.02 -0.04 -0.02 6 1 0.02 0.03 0.07 -0.04 0.07 0.08 -0.02 -0.06 -0.05 7 6 -0.02 -0.02 0.04 -0.02 0.05 -0.11 0.03 0.02 -0.01 8 6 0.01 -0.01 0.00 -0.10 0.01 -0.04 0.01 -0.02 -0.02 9 1 0.05 -0.03 -0.01 -0.20 0.03 -0.10 -0.02 -0.01 -0.06 10 1 0.04 -0.03 0.01 -0.19 -0.03 -0.01 0.00 -0.05 0.00 11 6 -0.03 0.05 -0.08 0.01 -0.09 0.18 0.03 -0.04 0.01 12 1 -0.07 0.07 -0.07 0.20 -0.13 0.37 0.12 -0.05 0.12 13 1 0.02 0.05 -0.14 -0.18 -0.26 0.27 -0.04 -0.16 -0.02 14 1 -0.07 0.08 -0.09 0.12 0.03 0.10 0.02 0.07 -0.05 15 8 -0.09 0.10 -0.01 -0.01 0.05 0.00 0.08 -0.11 0.02 16 8 0.10 -0.07 0.02 0.04 -0.07 0.03 -0.10 0.00 0.01 17 1 0.65 0.55 -0.34 0.25 0.17 -0.12 0.42 0.75 -0.06 18 1 -0.05 -0.05 0.06 -0.04 0.04 -0.10 0.05 0.06 -0.03 19 8 0.01 -0.03 -0.02 -0.03 0.06 -0.12 -0.03 0.04 0.06 20 8 0.02 -0.03 -0.02 -0.09 0.09 0.02 -0.03 0.00 0.02 7 8 9 A A A Frequencies -- 196.1757 230.3237 247.2469 Red. masses -- 1.8435 1.0464 2.3555 Frc consts -- 0.0418 0.0327 0.0848 IR Inten -- 7.1884 0.0828 0.8742 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.06 0.01 -0.01 0.00 0.05 0.11 0.02 2 1 0.02 -0.02 -0.07 0.56 0.19 -0.03 0.15 0.20 0.10 3 1 0.07 -0.03 -0.08 -0.42 0.34 -0.09 -0.01 0.18 -0.11 4 1 0.05 0.03 -0.04 -0.08 -0.57 0.12 0.05 0.06 0.05 5 6 0.00 -0.02 -0.06 -0.01 0.00 -0.01 0.00 -0.01 0.04 6 1 0.02 0.01 0.00 0.01 0.01 -0.02 -0.05 -0.04 0.06 7 6 0.01 -0.03 -0.05 0.00 0.00 0.00 -0.05 -0.04 -0.02 8 6 0.02 0.04 0.00 0.00 0.00 0.00 -0.09 -0.11 -0.05 9 1 0.07 0.05 0.11 0.00 0.00 0.01 -0.09 -0.14 -0.18 10 1 0.00 0.15 -0.05 0.00 0.00 0.00 -0.16 -0.21 0.02 11 6 0.04 0.02 0.02 0.00 0.01 0.00 -0.05 0.02 0.03 12 1 -0.22 0.03 -0.42 0.00 0.01 0.03 -0.34 0.08 -0.27 13 1 0.19 0.47 0.26 0.00 -0.01 -0.01 0.10 0.43 0.23 14 1 0.15 -0.44 0.26 0.00 0.03 -0.01 0.14 -0.32 0.19 15 8 -0.07 0.02 -0.01 -0.02 0.02 0.00 0.06 -0.05 0.01 16 8 -0.11 -0.10 0.02 -0.02 0.00 0.00 0.15 0.12 -0.03 17 1 0.08 0.13 -0.08 -0.03 -0.03 -0.01 0.10 0.05 0.01 18 1 0.04 -0.01 -0.06 0.01 0.00 0.00 -0.10 -0.03 -0.02 19 8 0.03 -0.02 0.02 0.01 0.00 0.02 -0.03 -0.05 -0.04 20 8 0.04 0.07 0.10 0.02 0.00 -0.01 -0.06 -0.02 0.05 10 11 12 A A A Frequencies -- 271.9796 281.8610 300.6049 Red. masses -- 3.6968 4.3989 2.7335 Frc consts -- 0.1611 0.2059 0.1455 IR Inten -- 1.3230 3.9107 1.7559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 -0.02 0.22 0.11 -0.07 -0.17 -0.02 0.05 2 1 -0.04 0.25 0.14 0.23 0.16 0.00 -0.21 -0.02 0.08 3 1 -0.18 0.22 -0.12 0.37 0.06 -0.33 -0.28 0.02 0.20 4 1 -0.13 0.08 -0.13 0.31 0.29 0.10 -0.24 -0.11 -0.11 5 6 0.01 -0.04 0.02 -0.01 -0.07 -0.03 0.02 0.02 0.05 6 1 -0.02 -0.08 0.17 -0.09 -0.15 -0.03 -0.01 -0.01 0.04 7 6 0.00 -0.11 -0.02 0.03 -0.03 0.03 0.04 0.05 -0.02 8 6 0.10 0.06 0.02 0.09 -0.01 0.01 0.08 -0.07 -0.15 9 1 0.17 0.07 0.21 0.11 0.00 0.05 0.03 -0.09 -0.31 10 1 0.12 0.23 -0.07 0.12 0.01 0.00 0.04 -0.23 -0.05 11 6 0.09 -0.03 -0.01 0.09 -0.04 0.00 0.20 -0.09 0.02 12 1 0.30 -0.07 0.21 0.17 -0.06 0.06 0.17 -0.11 -0.10 13 1 -0.03 -0.32 -0.12 0.05 -0.14 -0.03 0.14 0.08 0.26 14 1 0.00 0.20 -0.12 0.07 0.02 -0.04 0.41 -0.30 0.10 15 8 -0.06 0.02 -0.03 -0.19 0.11 -0.06 -0.04 0.08 0.03 16 8 0.04 0.02 -0.03 0.05 0.03 -0.06 0.00 0.01 0.05 17 1 -0.04 -0.11 -0.05 -0.07 -0.21 -0.16 -0.04 -0.08 0.02 18 1 -0.05 -0.26 0.04 0.15 0.07 -0.03 -0.04 0.12 -0.04 19 8 0.02 -0.12 -0.19 -0.14 0.03 0.21 -0.03 0.07 0.00 20 8 -0.10 0.07 0.25 -0.13 -0.14 -0.02 -0.06 -0.02 -0.05 13 14 15 A A A Frequencies -- 447.6781 504.6802 560.4310 Red. masses -- 3.8311 4.0428 3.7348 Frc consts -- 0.4524 0.6067 0.6911 IR Inten -- 1.2001 4.9798 3.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.05 0.10 0.22 0.00 0.05 0.15 2 1 -0.01 0.04 0.03 0.19 0.15 0.22 -0.10 0.18 0.39 3 1 -0.04 0.05 0.03 0.20 0.07 -0.07 -0.10 0.13 0.13 4 1 -0.02 -0.02 -0.12 0.17 0.23 0.51 -0.07 0.09 -0.12 5 6 0.15 0.03 -0.01 -0.15 0.04 0.14 0.16 -0.06 0.10 6 1 -0.01 -0.10 0.16 0.02 0.14 0.04 0.06 -0.08 0.29 7 6 0.14 0.04 0.13 -0.08 0.07 0.14 0.02 0.04 -0.13 8 6 0.02 -0.16 0.15 0.04 -0.01 -0.03 -0.11 0.13 -0.14 9 1 -0.10 -0.19 -0.21 0.04 -0.03 -0.14 -0.12 0.18 0.07 10 1 0.04 -0.47 0.31 0.11 -0.16 0.04 -0.19 0.34 -0.23 11 6 -0.08 0.01 -0.01 0.09 -0.03 -0.01 -0.09 0.03 0.03 12 1 -0.30 0.08 -0.09 0.14 -0.05 -0.03 0.02 0.00 0.06 13 1 0.14 0.12 -0.20 0.03 -0.01 0.09 -0.21 -0.01 0.15 14 1 -0.21 0.01 0.01 0.16 -0.09 0.01 0.01 0.02 0.02 15 8 0.06 0.11 -0.09 -0.02 -0.12 -0.11 0.04 0.08 -0.08 16 8 -0.11 -0.10 -0.05 -0.08 -0.12 -0.18 -0.06 -0.08 -0.08 17 1 -0.10 -0.07 -0.04 -0.05 -0.04 -0.12 -0.06 -0.06 -0.06 18 1 0.21 -0.05 0.16 -0.23 0.00 0.19 -0.10 0.19 -0.18 19 8 0.05 0.11 -0.10 0.03 0.02 -0.06 0.07 -0.01 0.06 20 8 -0.16 -0.04 0.05 0.06 0.07 -0.05 0.02 -0.19 0.05 16 17 18 A A A Frequencies -- 611.1607 681.0736 775.1809 Red. masses -- 5.6625 5.1487 1.4776 Frc consts -- 1.2461 1.4071 0.5231 IR Inten -- 3.7821 11.7992 3.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.03 0.00 0.14 -0.01 0.02 0.04 2 1 0.03 -0.20 -0.36 -0.14 0.19 0.51 0.01 -0.03 -0.05 3 1 0.02 -0.06 0.29 -0.13 0.12 0.11 0.01 -0.01 0.07 4 1 0.01 -0.13 0.12 -0.09 0.04 -0.30 0.01 0.00 0.12 5 6 0.00 0.30 -0.07 0.23 -0.17 0.08 -0.05 0.04 -0.01 6 1 -0.10 0.23 -0.03 0.06 0.03 0.00 -0.01 0.01 -0.01 7 6 -0.16 -0.12 0.05 -0.01 -0.15 -0.09 0.03 -0.01 -0.06 8 6 0.02 -0.03 -0.01 0.03 -0.10 0.06 -0.01 -0.13 0.01 9 1 0.18 -0.04 0.23 0.06 -0.07 0.26 -0.05 0.02 0.57 10 1 0.10 0.16 -0.13 -0.01 0.11 -0.04 0.18 0.34 -0.26 11 6 0.08 -0.01 -0.02 -0.02 -0.01 0.02 0.01 -0.03 0.00 12 1 0.10 -0.01 0.06 -0.19 0.07 0.08 -0.32 0.16 0.26 13 1 0.02 -0.02 0.05 0.13 0.03 -0.13 0.19 0.14 -0.06 14 1 0.19 0.00 -0.04 -0.05 0.09 -0.03 0.25 0.17 -0.15 15 8 0.30 0.17 -0.08 0.02 0.05 -0.03 -0.02 -0.03 0.01 16 8 -0.06 -0.07 -0.03 -0.02 -0.02 -0.03 0.00 0.00 -0.01 17 1 0.00 0.06 0.06 -0.04 -0.05 -0.01 0.01 0.01 -0.01 18 1 -0.24 -0.17 0.07 0.02 -0.15 -0.09 0.01 0.13 -0.11 19 8 -0.16 -0.17 0.10 -0.20 -0.02 0.06 0.05 0.07 0.00 20 8 -0.06 -0.04 0.03 0.04 0.29 -0.17 -0.03 -0.02 0.00 19 20 21 A A A Frequencies -- 824.6254 936.6289 955.2078 Red. masses -- 2.4091 1.9331 2.0155 Frc consts -- 0.9652 0.9992 1.0835 IR Inten -- 4.0211 10.2904 3.0772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.15 0.06 0.09 0.00 -0.06 -0.01 0.05 2 1 0.01 0.07 0.05 -0.12 -0.21 -0.32 0.11 0.04 0.02 3 1 0.01 -0.01 -0.32 -0.06 0.01 0.60 0.08 -0.05 -0.18 4 1 0.01 0.03 -0.27 -0.07 -0.24 -0.15 0.05 0.11 0.35 5 6 0.08 -0.09 0.06 0.08 0.04 -0.02 -0.04 -0.03 -0.03 6 1 0.01 -0.03 0.13 0.01 -0.10 -0.18 0.01 -0.11 -0.17 7 6 -0.13 0.03 0.22 0.03 -0.05 0.06 0.17 0.04 0.01 8 6 -0.04 -0.01 -0.08 0.02 0.02 -0.05 0.05 0.04 -0.06 9 1 -0.03 0.05 0.22 0.07 0.00 -0.04 -0.21 0.13 -0.11 10 1 0.28 0.11 -0.19 0.17 -0.03 -0.06 0.35 -0.09 -0.05 11 6 -0.02 -0.01 -0.03 -0.08 0.02 -0.01 -0.12 -0.02 -0.01 12 1 -0.02 0.05 0.22 0.06 -0.02 0.10 -0.18 0.07 0.27 13 1 -0.18 0.09 0.27 -0.29 0.02 0.26 -0.22 0.14 0.27 14 1 0.42 0.00 -0.10 0.17 -0.06 0.00 0.29 0.02 -0.09 15 8 0.02 0.03 -0.03 -0.07 -0.05 0.10 0.03 0.03 -0.05 16 8 0.00 0.00 0.04 0.00 -0.01 -0.11 0.00 0.01 0.06 17 1 -0.01 -0.02 0.02 -0.01 0.01 -0.04 0.00 0.00 0.02 18 1 -0.28 0.01 0.25 0.10 -0.13 0.09 0.32 -0.17 0.07 19 8 0.03 0.04 -0.02 0.01 0.00 0.01 -0.06 -0.09 0.00 20 8 0.01 0.02 -0.02 -0.02 0.02 0.00 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 980.5574 1021.9337 1037.5561 Red. masses -- 2.2416 3.7907 5.4994 Frc consts -- 1.2699 2.3325 3.4881 IR Inten -- 20.3322 3.9330 17.3221 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 -0.09 -0.11 -0.07 -0.06 0.03 -0.02 2 1 -0.09 -0.02 0.02 0.17 0.12 0.10 0.11 -0.09 -0.28 3 1 -0.06 0.04 0.09 0.08 -0.08 -0.67 0.11 -0.09 -0.07 4 1 -0.04 -0.07 -0.26 0.06 0.21 0.17 0.03 -0.01 0.30 5 6 0.02 0.01 0.03 -0.04 0.01 0.06 0.04 -0.06 0.03 6 1 0.00 0.08 0.04 0.01 0.11 0.18 -0.11 -0.39 0.06 7 6 0.02 0.16 0.00 0.04 -0.02 -0.04 0.03 0.07 0.03 8 6 -0.05 0.05 0.05 0.09 -0.04 -0.04 -0.12 0.05 0.01 9 1 -0.55 0.22 -0.06 0.24 -0.08 0.01 -0.32 0.13 0.00 10 1 0.06 -0.08 0.10 0.07 0.02 -0.07 -0.26 0.12 0.00 11 6 0.09 -0.08 -0.03 -0.08 0.02 0.06 0.11 -0.01 -0.03 12 1 -0.29 0.12 0.11 -0.02 -0.02 0.00 0.03 0.01 -0.10 13 1 0.40 0.14 -0.22 -0.12 -0.04 0.05 0.21 0.00 -0.17 14 1 0.17 0.16 -0.17 -0.17 -0.02 0.10 0.00 0.04 -0.05 15 8 -0.02 0.00 0.08 0.06 0.11 0.27 0.01 0.02 0.04 16 8 0.00 -0.02 -0.08 0.00 -0.05 -0.23 0.00 -0.01 -0.04 17 1 -0.01 0.01 -0.02 -0.02 0.08 0.07 -0.01 0.02 0.03 18 1 -0.02 0.00 0.07 -0.10 0.06 -0.05 -0.06 0.04 0.05 19 8 -0.11 -0.09 -0.03 -0.01 0.01 0.00 0.28 -0.22 0.14 20 8 0.07 -0.03 0.03 0.00 0.00 -0.01 -0.26 0.16 -0.14 25 26 27 A A A Frequencies -- 1063.8502 1072.0998 1139.2491 Red. masses -- 1.6802 2.6061 2.0879 Frc consts -- 1.1204 1.7649 1.5966 IR Inten -- 1.0116 10.3369 5.5635 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.05 0.08 -0.02 -0.04 -0.05 0.06 -0.03 2 1 -0.13 0.16 0.50 -0.15 0.03 0.15 0.07 -0.09 -0.30 3 1 -0.17 0.14 -0.08 -0.13 0.11 0.09 0.10 -0.08 0.07 4 1 -0.03 0.09 -0.38 -0.05 -0.05 -0.44 0.00 -0.07 0.22 5 6 -0.08 0.07 -0.08 -0.05 0.08 0.05 0.05 -0.07 0.04 6 1 -0.04 0.16 0.11 -0.05 0.22 0.33 -0.02 0.11 0.30 7 6 0.01 -0.01 -0.02 -0.02 0.14 -0.04 -0.01 0.15 -0.09 8 6 -0.07 0.00 0.08 0.19 -0.04 -0.05 -0.03 -0.09 0.14 9 1 0.00 -0.03 0.04 0.25 -0.05 -0.04 0.21 -0.16 0.21 10 1 0.08 -0.07 0.09 0.32 -0.08 -0.05 0.16 -0.05 0.09 11 6 0.02 0.02 -0.10 -0.11 -0.01 0.11 0.00 0.07 -0.08 12 1 0.24 -0.04 0.03 -0.22 0.03 0.07 0.37 -0.08 -0.03 13 1 -0.21 0.01 0.20 0.01 0.01 -0.02 -0.31 -0.05 0.21 14 1 0.32 -0.10 -0.08 -0.26 0.05 0.11 0.20 -0.18 0.02 15 8 0.00 -0.01 0.03 -0.03 -0.06 -0.05 -0.01 0.00 -0.01 16 8 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 0.00 0.00 17 1 0.01 0.01 0.00 0.01 -0.02 -0.04 -0.01 -0.01 0.01 18 1 0.33 -0.08 -0.03 -0.20 0.25 -0.08 -0.01 0.30 -0.15 19 8 0.04 -0.02 0.02 0.04 -0.12 0.03 -0.05 -0.06 -0.02 20 8 -0.04 0.01 -0.02 -0.06 0.02 -0.04 0.03 -0.01 0.00 28 29 30 A A A Frequencies -- 1161.2911 1185.8944 1233.4892 Red. masses -- 1.5455 2.7357 1.7318 Frc consts -- 1.2280 2.2668 1.5525 IR Inten -- 7.8558 16.5631 10.6160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 0.02 -0.03 -0.07 0.00 0.05 0.04 2 1 0.07 -0.04 -0.20 -0.01 0.01 0.00 -0.03 -0.02 -0.02 3 1 0.07 -0.05 -0.07 -0.02 0.02 -0.11 0.01 0.00 0.19 4 1 0.00 -0.02 0.07 0.00 0.01 -0.15 -0.01 -0.06 0.10 5 6 0.02 0.04 0.09 -0.01 0.12 0.13 -0.04 -0.11 -0.14 6 1 0.06 0.47 0.67 0.08 0.16 0.09 -0.05 0.38 0.53 7 6 0.02 -0.11 -0.06 0.23 0.00 0.09 -0.03 0.01 0.10 8 6 0.01 0.07 0.02 -0.10 -0.11 -0.09 -0.03 -0.02 -0.09 9 1 -0.12 0.07 -0.17 -0.19 0.02 0.26 -0.02 0.02 0.08 10 1 -0.01 -0.10 0.11 -0.33 0.38 -0.30 0.05 0.07 -0.15 11 6 -0.01 -0.04 -0.03 0.05 0.09 0.01 0.02 0.01 0.05 12 1 -0.10 0.03 0.12 0.27 -0.07 -0.26 -0.03 0.00 -0.11 13 1 0.03 0.08 0.04 -0.12 -0.18 -0.05 0.08 -0.07 -0.11 14 1 0.16 0.04 -0.09 -0.24 -0.10 0.16 -0.19 0.03 0.07 15 8 -0.02 -0.04 -0.02 -0.03 -0.05 -0.04 0.02 0.03 0.03 16 8 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 17 1 -0.01 -0.02 -0.01 0.00 -0.03 -0.06 -0.01 0.03 0.10 18 1 0.09 -0.27 0.00 0.06 -0.09 0.15 0.56 0.14 -0.02 19 8 0.01 0.04 0.03 -0.08 -0.04 -0.01 -0.01 -0.02 -0.02 20 8 -0.01 0.00 -0.03 0.01 0.02 0.00 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1274.3619 1310.5278 1345.9977 Red. masses -- 3.4627 1.2501 1.3965 Frc consts -- 3.3132 1.2650 1.4906 IR Inten -- 90.3566 8.5027 8.3762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.06 0.01 0.01 0.00 -0.02 -0.01 0.00 2 1 0.33 0.24 0.25 -0.03 -0.03 -0.03 0.11 -0.04 -0.13 3 1 0.05 -0.11 -0.14 0.02 0.00 0.01 0.07 -0.03 -0.19 4 1 0.09 0.36 0.35 -0.03 -0.06 -0.05 -0.05 0.04 -0.14 5 6 0.29 0.17 -0.21 -0.03 -0.03 0.02 0.04 0.06 0.11 6 1 -0.05 0.25 0.07 0.00 -0.06 -0.02 -0.03 -0.13 -0.18 7 6 -0.06 0.05 0.02 -0.04 0.00 -0.07 -0.06 0.01 -0.01 8 6 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 -0.10 0.03 -0.03 9 1 -0.14 0.05 0.05 -0.46 0.15 0.10 0.38 -0.14 0.01 10 1 0.22 -0.04 -0.04 0.61 -0.18 -0.05 0.36 -0.10 -0.04 11 6 0.01 0.02 0.03 0.02 0.07 0.04 0.01 -0.02 0.04 12 1 0.04 -0.01 -0.08 0.15 -0.03 -0.18 -0.05 -0.02 -0.09 13 1 0.01 -0.05 -0.05 -0.04 -0.13 -0.07 0.14 -0.02 -0.13 14 1 -0.10 -0.01 0.06 -0.16 -0.07 0.14 0.00 0.08 -0.02 15 8 -0.11 -0.12 0.03 0.02 0.02 0.00 -0.01 -0.02 -0.01 16 8 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.03 -0.05 -0.17 0.00 0.00 0.02 0.00 -0.02 -0.08 18 1 -0.19 -0.10 0.10 -0.08 -0.40 0.09 0.66 0.01 -0.10 19 8 -0.01 -0.03 0.01 0.02 0.03 0.02 0.00 -0.01 -0.01 20 8 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1356.2037 1414.4542 1417.3933 Red. masses -- 1.2754 1.2843 1.1618 Frc consts -- 1.3821 1.5139 1.3752 IR Inten -- 6.7196 36.7269 26.3057 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.03 0.12 0.00 0.00 -0.06 2 1 -0.04 0.03 0.06 0.05 -0.27 -0.36 -0.05 0.13 0.18 3 1 -0.03 0.01 0.10 0.13 0.07 -0.45 -0.02 -0.06 0.22 4 1 0.02 -0.01 0.06 -0.17 -0.06 -0.39 0.06 -0.05 0.19 5 6 -0.02 -0.04 -0.04 0.00 -0.02 -0.04 -0.02 -0.02 0.01 6 1 0.00 0.04 0.10 -0.03 0.03 0.03 0.01 -0.01 0.01 7 6 0.05 0.09 -0.03 -0.03 0.04 0.00 0.01 -0.02 0.00 8 6 -0.08 0.01 -0.01 0.05 -0.03 0.00 -0.02 0.01 0.00 9 1 0.54 -0.22 0.00 -0.07 0.02 0.00 0.02 0.00 0.00 10 1 0.00 0.06 -0.06 -0.24 0.11 -0.02 0.09 -0.04 0.01 11 6 0.00 -0.03 0.02 0.01 0.00 -0.02 0.00 0.00 0.01 12 1 -0.05 -0.02 -0.03 -0.05 0.04 0.09 0.01 -0.01 -0.03 13 1 0.10 0.03 -0.06 -0.08 0.00 0.08 0.02 0.00 -0.02 14 1 0.05 0.08 -0.06 -0.06 -0.05 0.02 0.01 0.02 -0.01 15 8 0.00 0.01 0.01 0.02 -0.01 0.02 0.05 0.00 0.04 16 8 0.00 0.00 0.00 -0.02 0.02 0.01 -0.04 0.03 0.02 17 1 0.00 0.00 0.01 0.02 -0.14 -0.43 0.05 -0.28 -0.86 18 1 -0.24 -0.64 0.31 0.04 -0.21 0.09 -0.02 0.10 -0.04 19 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1423.2992 1426.0639 1483.6593 Red. masses -- 1.3254 1.4318 1.0723 Frc consts -- 1.5819 1.7155 1.3907 IR Inten -- 3.1977 6.7494 2.9845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.02 -0.07 0.00 0.02 0.00 2 1 0.00 0.02 0.02 0.02 0.15 0.17 -0.15 0.06 0.15 3 1 -0.01 -0.01 0.03 -0.05 -0.06 0.23 0.23 -0.12 -0.13 4 1 0.02 0.01 0.04 0.08 0.05 0.19 -0.07 -0.34 0.04 5 6 0.00 0.00 0.02 0.01 0.01 0.06 0.01 0.02 0.00 6 1 -0.02 -0.02 -0.03 -0.05 -0.09 -0.08 -0.01 0.01 -0.02 7 6 -0.05 0.03 0.00 -0.10 0.07 -0.03 0.00 0.01 -0.01 8 6 0.07 -0.03 -0.01 0.08 -0.05 -0.01 0.02 0.02 -0.06 9 1 -0.14 0.05 -0.01 -0.11 0.03 0.02 0.05 0.14 0.57 10 1 -0.26 0.11 -0.03 -0.35 0.14 -0.02 -0.22 -0.48 0.26 11 6 -0.13 0.02 0.05 0.04 0.00 -0.05 0.00 -0.01 0.00 12 1 0.42 -0.24 -0.16 -0.20 0.15 0.20 0.00 -0.03 -0.11 13 1 0.29 0.08 -0.40 -0.20 -0.06 0.20 -0.04 0.02 0.06 14 1 0.53 -0.01 -0.05 -0.23 -0.12 0.07 0.01 0.12 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.01 0.03 18 1 0.19 -0.16 0.04 0.47 -0.39 0.09 0.01 -0.04 0.01 19 8 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1486.4414 1498.2132 1506.0017 Red. masses -- 1.0481 1.0616 1.0409 Frc consts -- 1.3644 1.4040 1.3909 IR Inten -- 8.2148 0.5350 8.9978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 2 1 0.27 0.29 0.22 0.57 0.10 -0.17 -0.06 -0.02 0.01 3 1 0.52 -0.42 0.11 -0.06 -0.08 0.36 -0.02 0.02 -0.03 4 1 -0.19 -0.34 -0.27 0.00 0.47 -0.33 0.01 -0.03 0.04 5 6 -0.02 0.01 -0.01 -0.04 -0.03 0.01 0.00 0.00 0.00 6 1 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.01 0.00 -0.01 7 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 -0.01 0.02 0.01 0.01 -0.02 0.00 -0.03 0.00 9 1 -0.01 -0.05 -0.22 0.00 0.06 0.24 -0.07 -0.01 -0.05 10 1 0.05 0.19 -0.09 -0.10 -0.20 0.11 0.05 0.08 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 12 1 0.03 0.00 0.06 0.03 -0.04 -0.08 0.39 -0.19 -0.01 13 1 0.03 0.02 -0.02 -0.01 0.05 0.07 0.15 0.55 0.36 14 1 -0.01 -0.04 0.02 -0.01 0.10 -0.06 -0.38 0.38 -0.17 15 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 18 1 -0.03 0.02 0.00 -0.04 -0.01 0.01 0.05 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1511.6086 1791.8970 3048.6445 Red. masses -- 1.0592 1.0442 1.0401 Frc consts -- 1.4259 1.9753 5.6959 IR Inten -- 6.9136 10.1994 7.8304 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 0.01 -0.02 0.05 2 1 0.01 0.00 -0.01 0.00 0.00 0.01 -0.25 0.62 -0.42 3 1 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.24 -0.33 -0.08 4 1 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.40 -0.10 -0.11 5 6 0.00 0.00 0.00 -0.01 0.03 -0.03 0.00 0.00 0.00 6 1 0.01 0.01 0.00 0.92 -0.32 0.21 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.07 0.02 0.14 0.00 0.00 0.00 -0.03 -0.07 0.02 10 1 0.03 -0.15 0.05 0.00 0.00 0.00 0.01 0.04 0.08 11 6 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 0.04 0.62 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.29 0.22 -0.21 0.00 0.00 0.00 -0.02 0.01 -0.01 14 1 -0.20 -0.45 0.26 0.00 0.00 0.00 0.00 0.01 0.02 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 -0.02 19 8 0.00 0.00 0.00 -0.02 0.00 0.00 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 46 47 48 A A A Frequencies -- 3054.0497 3056.8053 3082.5753 Red. masses -- 1.0360 1.0605 1.0863 Frc consts -- 5.6934 5.8383 6.0819 IR Inten -- 25.3790 17.1951 6.3818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 -0.01 0.02 -0.01 -0.03 0.07 -0.05 0.00 0.01 -0.01 3 1 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 4 1 0.02 0.00 0.00 0.06 -0.01 -0.02 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 6 0.00 0.00 0.00 -0.01 -0.04 0.06 0.01 0.03 0.01 9 1 0.01 0.02 0.00 0.27 0.71 -0.15 -0.10 -0.25 0.06 10 1 0.00 0.01 0.01 -0.10 -0.29 -0.52 -0.03 -0.12 -0.22 11 6 -0.04 0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.00 12 1 0.18 0.46 -0.09 -0.02 -0.04 0.01 0.02 0.06 -0.01 13 1 0.37 -0.28 0.30 0.04 -0.03 0.04 0.00 0.00 0.00 14 1 -0.10 -0.31 -0.57 0.00 0.02 0.03 0.00 0.02 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 0.01 0.02 0.06 0.11 0.35 0.84 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 -- 3101.7714 3125.7001 3127.5463 Red. masses -- 1.0996 1.0955 1.1018 Frc consts -- 6.2331 6.3063 6.3499 IR Inten -- 9.8585 7.7262 33.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.08 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.18 -0.45 0.32 0.02 -0.06 0.04 3 1 0.00 0.00 0.00 -0.29 -0.36 -0.10 -0.04 -0.05 -0.01 4 1 -0.03 0.01 0.01 0.60 -0.13 -0.18 0.06 -0.01 -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 6 -0.02 -0.06 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.02 9 1 0.17 0.46 -0.11 0.00 -0.01 0.00 0.04 0.12 -0.03 10 1 0.11 0.31 0.60 0.00 0.00 -0.01 0.04 0.13 0.24 11 6 0.02 0.02 0.02 0.01 0.00 0.01 -0.05 -0.01 -0.07 12 1 -0.08 -0.21 0.05 -0.01 -0.02 0.01 0.04 0.11 -0.04 13 1 -0.08 0.07 -0.07 -0.05 0.04 -0.04 0.45 -0.35 0.35 14 1 -0.04 -0.12 -0.21 -0.01 -0.04 -0.07 0.09 0.32 0.56 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.14 0.35 0.00 0.00 -0.01 0.01 0.03 0.07 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 -- 3138.4534 3156.3484 3814.2697 Red. masses -- 1.1030 1.1030 1.0684 Frc consts -- 6.4011 6.4744 9.1584 IR Inten -- 18.6995 4.7017 53.0335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 0.04 -0.03 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.45 0.61 0.16 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.58 -0.15 -0.17 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 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.16 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.02 0.06 0.11 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.31 0.74 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.33 0.23 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.10 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 -0.53 0.27 18 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 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 -- 963.419991547.528051706.86216 X 0.99739 -0.07019 -0.01710 Y 0.07132 0.99444 0.07748 Z 0.01157 -0.07850 0.99685 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08990 0.05597 0.05074 Rotational constants (GHZ): 1.87327 1.16621 1.05734 1 imaginary frequencies ignored. Zero-point vibrational energy 420761.3 (Joules/Mol) 100.56438 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.17 125.32 217.59 249.22 270.61 (Kelvin) 282.25 331.38 355.73 391.32 405.53 432.50 644.11 726.12 806.33 879.32 979.91 1115.31 1186.45 1347.60 1374.33 1410.80 1470.33 1492.81 1530.64 1542.51 1639.12 1670.84 1706.24 1774.71 1833.52 1885.55 1936.59 1951.27 2035.08 2039.31 2047.81 2051.79 2134.65 2138.65 2155.59 2166.80 2174.86 2578.14 4386.31 4394.09 4398.06 4435.13 4462.75 4497.18 4499.84 4515.53 4541.28 5487.88 Zero-point correction= 0.160260 (Hartree/Particle) Thermal correction to Energy= 0.170877 Thermal correction to Enthalpy= 0.171821 Thermal correction to Gibbs Free Energy= 0.123868 Sum of electronic and zero-point Energies= -497.653575 Sum of electronic and thermal Energies= -497.642957 Sum of electronic and thermal Enthalpies= -497.642013 Sum of electronic and thermal Free Energies= -497.689966 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.227 37.753 100.926 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.322 Vibrational 105.450 31.791 29.613 Vibration 1 0.599 1.967 4.068 Vibration 2 0.601 1.958 3.724 Vibration 3 0.619 1.901 2.657 Vibration 4 0.627 1.875 2.400 Vibration 5 0.633 1.856 2.247 Vibration 6 0.636 1.845 2.169 Vibration 7 0.652 1.795 1.876 Vibration 8 0.661 1.767 1.750 Vibration 9 0.675 1.725 1.584 Vibration 10 0.681 1.707 1.522 Vibration 11 0.693 1.673 1.414 Vibration 12 0.807 1.366 0.803 Vibration 13 0.860 1.240 0.647 Vibration 14 0.916 1.117 0.523 Vibration 15 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.105840D-56 -56.975351 -131.190595 Total V=0 0.547975D+17 16.738760 38.542420 Vib (Bot) 0.150201D-70 -70.823327 -163.076737 Vib (Bot) 1 0.282022D+01 0.450283 1.036815 Vib (Bot) 2 0.236174D+01 0.373233 0.859400 Vib (Bot) 3 0.134027D+01 0.127192 0.292870 Vib (Bot) 4 0.116219D+01 0.065279 0.150310 Vib (Bot) 5 0.106482D+01 0.027277 0.062808 Vib (Bot) 6 0.101789D+01 0.007699 0.017727 Vib (Bot) 7 0.855016D+00 -0.068026 -0.156635 Vib (Bot) 8 0.790405D+00 -0.102150 -0.235210 Vib (Bot) 9 0.709855D+00 -0.148831 -0.342695 Vib (Bot) 10 0.681444D+00 -0.166570 -0.383541 Vib (Bot) 11 0.632432D+00 -0.198987 -0.458183 Vib (Bot) 12 0.383780D+00 -0.415917 -0.957685 Vib (Bot) 13 0.324303D+00 -0.489049 -1.126078 Vib (Bot) 14 0.277210D+00 -0.557191 -1.282979 Vib (Bot) 15 0.241513D+00 -0.617059 -1.420832 Vib (V=0) 0.777651D+03 2.890785 6.656278 Vib (V=0) 1 0.336420D+01 0.526882 1.213190 Vib (V=0) 2 0.291409D+01 0.464503 1.069558 Vib (V=0) 3 0.193050D+01 0.285669 0.657777 Vib (V=0) 4 0.176519D+01 0.246791 0.568256 Vib (V=0) 5 0.167637D+01 0.224370 0.516631 Vib (V=0) 6 0.163406D+01 0.213268 0.491067 Vib (V=0) 7 0.149048D+01 0.173326 0.399099 Vib (V=0) 8 0.143528D+01 0.156935 0.361357 Vib (V=0) 9 0.136827D+01 0.136172 0.313547 Vib (V=0) 10 0.134520D+01 0.128787 0.296544 Vib (V=0) 11 0.130621D+01 0.116012 0.267127 Vib (V=0) 12 0.113031D+01 0.053197 0.122490 Vib (V=0) 13 0.109596D+01 0.039796 0.091634 Vib (V=0) 14 0.107170D+01 0.030075 0.069250 Vib (V=0) 15 0.105527D+01 0.023365 0.053800 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.571048D+06 5.756673 13.255229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000021 -0.000000107 -0.000000051 2 1 -0.000000680 0.000000135 -0.000000327 3 1 -0.000000516 0.000000017 -0.000000251 4 1 -0.000000337 0.000000171 -0.000000861 5 6 -0.000002582 -0.000002903 0.000000060 6 1 -0.000000551 -0.000000289 0.000000755 7 6 0.000000125 0.000001903 0.000000468 8 6 -0.000000008 -0.000000167 0.000000122 9 1 -0.000000540 -0.000000046 0.000000043 10 1 -0.000000419 -0.000000405 0.000000293 11 6 -0.000000032 -0.000000416 0.000000774 12 1 0.000000197 -0.000000461 0.000000879 13 1 -0.000000254 -0.000000351 0.000000977 14 1 0.000000264 -0.000000392 0.000000761 15 8 0.000002401 0.000006616 0.000006068 16 8 0.000000695 -0.000001869 -0.000007482 17 1 -0.000000309 0.000000424 -0.000001571 18 1 0.000001152 -0.000000272 -0.000000388 19 8 -0.000000469 -0.000000996 -0.000000193 20 8 0.000001884 -0.000000593 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000001742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007740 RMS 0.000000928 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 --- -0.09558 0.00199 0.00236 0.00274 0.00294 Eigenvalues --- 0.00513 0.01082 0.01394 0.02908 0.03209 Eigenvalues --- 0.03313 0.03752 0.03868 0.04345 0.04473 Eigenvalues --- 0.04563 0.04580 0.05220 0.06128 0.06963 Eigenvalues --- 0.07367 0.10363 0.10955 0.11475 0.12312 Eigenvalues --- 0.12454 0.13313 0.13910 0.14399 0.14741 Eigenvalues --- 0.16166 0.17428 0.19254 0.20466 0.21241 Eigenvalues --- 0.25734 0.28148 0.29096 0.30037 0.30383 Eigenvalues --- 0.30991 0.31949 0.33428 0.33683 0.33906 Eigenvalues --- 0.34133 0.34245 0.34622 0.34687 0.34867 Eigenvalues --- 0.35017 0.35312 0.47277 0.52168 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.74822 -0.57584 -0.16474 0.10300 -0.08875 A35 A13 D5 D2 D8 1 -0.07597 -0.07157 0.06986 0.06465 0.06240 Angle between quadratic step and forces= 77.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R2 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R3 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R4 2.83380 0.00000 0.00000 0.00000 0.00000 2.83381 R5 2.51399 0.00000 0.00000 0.00000 0.00000 2.51399 R6 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 R7 2.59362 0.00000 0.00000 -0.00001 -0.00001 2.59361 R8 2.37977 0.00000 0.00000 0.00000 0.00000 2.37977 R9 2.86056 0.00000 0.00000 0.00000 0.00000 2.86056 R10 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R11 2.67589 0.00000 0.00000 -0.00001 -0.00001 2.67589 R12 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R13 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R14 2.88077 0.00000 0.00000 0.00000 0.00000 2.88076 R15 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R16 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R17 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R18 2.68800 0.00001 0.00000 0.00003 0.00003 2.68802 R19 1.82145 0.00000 0.00000 0.00000 0.00000 1.82145 R20 2.63216 0.00000 0.00000 0.00000 0.00000 2.63216 A1 1.89745 0.00000 0.00000 0.00000 0.00000 1.89745 A2 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A3 1.93750 0.00000 0.00000 0.00000 0.00000 1.93750 A4 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A5 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A6 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A7 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A8 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 A9 1.88730 0.00000 0.00000 0.00000 0.00000 1.88730 A10 1.51060 0.00000 0.00000 0.00000 0.00000 1.51060 A11 2.01613 0.00000 0.00000 -0.00001 -0.00001 2.01612 A12 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 A13 2.32831 0.00000 0.00000 0.00000 0.00000 2.32831 A14 2.02919 0.00000 0.00000 0.00000 0.00000 2.02919 A15 1.87864 0.00000 0.00000 0.00001 0.00001 1.87865 A16 1.77036 0.00000 0.00000 0.00000 0.00000 1.77036 A17 1.94236 0.00000 0.00000 -0.00001 -0.00001 1.94236 A18 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A19 1.91913 0.00000 0.00000 0.00000 0.00000 1.91913 A20 1.87463 0.00000 0.00000 0.00000 0.00000 1.87463 A21 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570 A22 1.96542 0.00000 0.00000 0.00000 0.00000 1.96541 A23 1.86927 0.00000 0.00000 0.00000 0.00000 1.86927 A24 1.92089 0.00000 0.00000 0.00000 0.00000 1.92089 A25 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A26 1.93627 0.00000 0.00000 0.00000 0.00000 1.93627 A27 1.93314 0.00000 0.00000 0.00000 0.00000 1.93314 A28 1.93549 0.00000 0.00000 0.00000 0.00000 1.93549 A29 1.88835 0.00000 0.00000 0.00000 0.00000 1.88835 A30 1.88437 0.00000 0.00000 0.00000 0.00000 1.88438 A31 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A32 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A33 1.77179 0.00000 0.00000 -0.00001 -0.00001 1.77178 A34 1.82051 0.00000 0.00000 0.00000 0.00000 1.82051 A35 1.62253 0.00000 0.00000 0.00000 0.00000 1.62254 D1 -2.94148 0.00000 0.00000 0.00003 0.00003 -2.94145 D2 -1.25732 0.00000 0.00000 0.00003 0.00003 -1.25729 D3 1.13197 0.00000 0.00000 0.00004 0.00004 1.13201 D4 -0.85198 0.00000 0.00000 0.00003 0.00003 -0.85195 D5 0.83219 0.00000 0.00000 0.00003 0.00003 0.83221 D6 -3.06171 0.00000 0.00000 0.00004 0.00004 -3.06167 D7 1.24061 0.00000 0.00000 0.00002 0.00002 1.24063 D8 2.92477 0.00000 0.00000 0.00003 0.00003 2.92479 D9 -0.96913 0.00000 0.00000 0.00003 0.00003 -0.96910 D10 1.79694 0.00000 0.00000 0.00002 0.00002 1.79696 D11 -0.26558 0.00000 0.00000 0.00002 0.00002 -0.26555 D12 -2.35179 0.00000 0.00000 0.00002 0.00002 -2.35177 D13 0.74950 0.00000 0.00000 -0.00001 -0.00001 0.74949 D14 2.94116 0.00000 0.00000 -0.00001 -0.00001 2.94115 D15 -1.32704 0.00000 0.00000 -0.00001 -0.00001 -1.32705 D16 2.67256 0.00000 0.00000 -0.00001 -0.00001 2.67255 D17 -1.41896 0.00000 0.00000 -0.00001 -0.00001 -1.41897 D18 0.59603 0.00000 0.00000 -0.00001 -0.00001 0.59602 D19 -1.56543 0.00000 0.00000 -0.00002 -0.00002 -1.56545 D20 0.62623 0.00000 0.00000 -0.00002 -0.00002 0.62621 D21 2.64122 0.00000 0.00000 -0.00002 -0.00002 2.64120 D22 3.08404 0.00000 0.00000 0.00004 0.00004 3.08408 D23 0.93740 0.00000 0.00000 0.00004 0.00004 0.93745 D24 -0.81294 0.00000 0.00000 0.00004 0.00004 -0.81290 D25 -0.21007 0.00000 0.00000 -0.00002 -0.00002 -0.21009 D26 0.94925 0.00000 0.00000 -0.00002 -0.00002 0.94923 D27 -1.07205 0.00000 0.00000 -0.00002 -0.00002 -1.07207 D28 3.06685 0.00000 0.00000 -0.00002 -0.00002 3.06683 D29 -1.20981 0.00000 0.00000 -0.00002 -0.00002 -1.20983 D30 3.05207 0.00000 0.00000 -0.00002 -0.00002 3.05205 D31 0.90779 0.00000 0.00000 -0.00002 -0.00002 0.90777 D32 2.94487 0.00000 0.00000 -0.00001 -0.00001 2.94486 D33 0.92357 0.00000 0.00000 -0.00001 -0.00001 0.92356 D34 -1.22071 0.00000 0.00000 -0.00001 -0.00001 -1.22073 D35 -0.83638 0.00000 0.00000 0.00000 0.00000 -0.83638 D36 -2.99239 0.00000 0.00000 0.00000 0.00000 -2.99239 D37 1.14849 0.00000 0.00000 0.00001 0.00001 1.14850 D38 1.06758 0.00000 0.00000 -0.00004 -0.00004 1.06754 D39 -3.11820 0.00000 0.00000 -0.00004 -0.00004 -3.11824 D40 -1.02637 0.00000 0.00000 -0.00004 -0.00004 -1.02641 D41 -3.12457 0.00000 0.00000 -0.00004 -0.00004 -3.12461 D42 -1.02717 0.00000 0.00000 -0.00004 -0.00004 -1.02720 D43 1.06466 0.00000 0.00000 -0.00004 -0.00004 1.06462 D44 -1.06596 0.00000 0.00000 -0.00004 -0.00004 -1.06599 D45 1.03145 0.00000 0.00000 -0.00004 -0.00004 1.03141 D46 3.12327 0.00000 0.00000 -0.00004 -0.00004 3.12324 D47 -1.69256 0.00000 0.00000 -0.00019 -0.00019 -1.69275 D48 0.62146 0.00000 0.00000 0.00001 0.00001 0.62147 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-2.711338D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4996 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3303 -DE/DX = 0.0 ! ! R6 R(5,7) 1.551 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3725 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2593 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5137 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,19) 1.416 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0924 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0913 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5244 -DE/DX = 0.0 ! ! R15 R(11,12) 1.089 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4224 -DE/DX = 0.0 ! ! R19 R(16,17) 0.9639 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7158 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4376 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0105 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0884 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.9978 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5493 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.4479 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6732 -DE/DX = 0.0 ! ! A9 A(1,5,15) 108.1341 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.5508 -DE/DX = 0.0 ! ! A11 A(6,5,15) 115.5159 -DE/DX = 0.0 ! ! A12 A(7,5,15) 118.0299 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.4023 -DE/DX = 0.0 ! ! A14 A(5,7,8) 116.2638 -DE/DX = 0.0 ! ! A15 A(5,7,18) 107.6384 -DE/DX = 0.0 ! ! A16 A(5,7,19) 101.434 -DE/DX = 0.0 ! ! A17 A(8,7,18) 111.2892 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.7611 -DE/DX = 0.0 ! ! A19 A(18,7,19) 109.9579 -DE/DX = 0.0 ! ! A20 A(7,8,9) 107.4085 -DE/DX = 0.0 ! ! A21 A(7,8,10) 109.1886 -DE/DX = 0.0 ! ! A22 A(7,8,11) 112.61 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.101 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.059 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.2841 -DE/DX = 0.0 ! ! A26 A(8,11,12) 110.9401 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.761 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.8954 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.1944 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.9667 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9637 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.1115 -DE/DX = 0.0 ! ! A33 A(15,16,17) 101.5163 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.3078 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.9644 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -168.5344 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -72.039 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 64.8571 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.8147 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 47.6808 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) -175.4232 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 71.0814 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 167.5769 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -55.5271 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 102.957 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -15.2164 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -134.7475 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 42.943 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 168.5159 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -76.0338 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 153.1266 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -81.3005 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 34.1499 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -89.6926 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) 35.8804 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 151.3307 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) 176.7027 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) 53.7093 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) -46.5782 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -12.036 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) 54.3879 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -61.4242 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) 175.7174 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) -69.3171 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 174.8709 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) 52.0124 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 168.7288 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) 52.9167 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -69.9417 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -47.9211 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -171.4512 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 65.8036 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 61.1679 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -178.6597 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -58.8069 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.0246 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -58.8523 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 61.0006 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.0748 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 59.0975 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.9504 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) -96.9764 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:01:12 2017.