Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343690/Gau-32490.inp" -scrdir="/scratch/7343690/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 32495. 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 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-ts015.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 1.17363 2.02805 -0.53783 1 1.49347 1.60448 -1.49499 1 0.36341 2.74307 -0.72376 1 2.01537 2.57215 -0.09789 6 0.70676 0.92731 0.40321 1 0.49157 1.32805 1.40075 6 -0.51532 0.13255 -0.09654 1 -0.48586 -0.00217 -1.18277 6 -1.84826 0.73237 0.34577 1 -1.83932 1.80131 0.09177 1 -1.90588 0.67326 1.44109 6 -3.06571 0.0513 -0.28878 1 -3.08916 -1.0164 -0.04824 1 -3.99434 0.50187 0.07859 1 -3.05257 0.15229 -1.38094 8 1.79714 0.00333 0.71938 8 2.1706 -0.73382 -0.39029 1 1.27087 -1.53062 -0.49995 8 -0.4297 -1.20905 0.48693 8 0.21519 -2.06756 -0.38335 Add virtual bond connecting atoms O17 and H18 Dist= 2.28D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0965 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5216 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0963 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5411 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4638 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5271 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4655 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0984 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5325 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0947 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0969 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3836 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2068 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1901 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3821 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6641 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6112 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.523 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1939 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4803 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3027 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.0098 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.5725 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.2029 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.1431 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.3937 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.5858 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 111.336 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.3081 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.2587 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0469 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.3057 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.172 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.9426 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.2687 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5101 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4569 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0657 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3213 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0678 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.594 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2125 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.0155 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.989 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8274 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.3554 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.9095 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.86 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.1938 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.2645 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.6148 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -62.1994 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 62.7428 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.0819 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 58.1039 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -176.9539 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.493 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 177.6788 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -57.3791 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 36.1414 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -89.8812 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 152.053 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 161.3133 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 35.2907 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -82.7751 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -89.6478 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 144.3295 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 26.2638 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -68.0091 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 174.4662 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 59.6861 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 50.5543 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -64.3103 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 172.8405 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -75.6221 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 169.5133 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 46.6641 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 168.6703 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 53.8057 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -69.0435 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -93.3331 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 25.8655 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 144.684 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 58.732 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 178.6528 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -61.5679 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 179.8339 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -60.2453 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 59.534 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.9795 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 56.9413 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 176.7206 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -74.6986 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 17.1656 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -2.2951 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 59.4652 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 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 1.173629 2.028046 -0.537833 2 1 0 1.493474 1.604483 -1.494987 3 1 0 0.363406 2.743067 -0.723757 4 1 0 2.015368 2.572153 -0.097888 5 6 0 0.706758 0.927314 0.403213 6 1 0 0.491574 1.328055 1.400745 7 6 0 -0.515315 0.132549 -0.096543 8 1 0 -0.485864 -0.002174 -1.182771 9 6 0 -1.848255 0.732367 0.345768 10 1 0 -1.839315 1.801306 0.091773 11 1 0 -1.905884 0.673261 1.441086 12 6 0 -3.065711 0.051302 -0.288777 13 1 0 -3.089159 -1.016397 -0.048235 14 1 0 -3.994339 0.501868 0.078585 15 1 0 -3.052573 0.152291 -1.380940 16 8 0 1.797138 0.003325 0.719381 17 8 0 2.170601 -0.733815 -0.390287 18 1 0 1.270866 -1.530624 -0.499953 19 8 0 -0.429704 -1.209047 0.486930 20 8 0 0.215192 -2.067559 -0.383351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094463 0.000000 3 H 1.096487 1.779950 0.000000 4 H 1.094591 1.777820 1.774796 0.000000 5 C 1.521561 2.163479 2.164466 2.160800 0.000000 6 H 2.171007 3.076602 2.555816 2.472980 1.096343 7 C 2.576854 2.856128 2.824952 3.515114 1.541061 8 H 2.700307 2.568386 2.910035 3.749706 2.191265 9 C 3.404602 3.913581 3.174625 4.302235 2.563083 10 H 3.086365 3.696489 2.530609 3.935576 2.709861 11 H 3.903199 4.587301 3.757701 4.620655 2.822698 12 C 4.684181 4.965227 4.381056 5.675253 3.934180 13 H 5.261150 5.473813 5.148796 6.239900 4.288450 14 H 5.423752 5.814463 4.965548 6.358758 4.731459 15 H 4.700007 4.773721 4.337387 5.760727 4.232781 16 O 2.463503 2.749426 3.412392 2.704520 1.463778 17 O 2.940000 2.673294 3.932666 3.322502 2.351984 18 H 3.560200 3.296747 4.374701 4.189119 2.678691 19 O 3.754942 3.942405 4.208799 4.540690 2.421279 20 O 4.209091 4.043962 4.824932 4.984882 3.135217 6 7 8 9 10 6 H 0.000000 7 C 2.164470 0.000000 8 H 3.065852 1.094947 0.000000 9 C 2.634885 1.527138 2.175337 0.000000 10 H 2.714851 2.138502 2.590141 1.098737 0.000000 11 H 2.485596 2.142511 3.058970 1.098424 1.759989 12 C 4.139911 2.558921 2.730878 1.532546 2.170571 13 H 4.518589 2.819057 3.015454 2.180196 3.085638 14 H 4.749116 3.502952 3.762243 2.174901 2.516514 15 H 4.656304 2.843896 2.578978 2.183664 2.521930 16 O 1.980824 2.455579 2.971584 3.736306 4.104926 17 O 3.205969 2.837431 2.867078 4.340814 4.768506 18 H 3.520226 2.473727 2.426623 3.945287 4.596207 19 O 2.849684 1.465486 2.060970 2.408589 3.347443 20 O 3.845722 2.335888 2.323008 3.553732 4.406229 11 12 13 14 15 11 H 0.000000 12 C 2.173582 0.000000 13 H 2.544241 1.094711 0.000000 14 H 2.499486 1.095589 1.772163 0.000000 15 H 3.090329 1.096901 1.772928 1.771818 0.000000 16 O 3.831716 4.966486 5.050244 5.848108 5.287082 17 O 4.685245 5.295817 5.278440 6.305017 5.389631 18 H 4.326255 4.620929 4.413422 5.673457 4.722337 19 O 2.575384 3.023034 2.719599 3.974997 3.495944 20 O 3.916584 3.906769 3.483673 4.953331 4.074458 16 17 18 19 20 16 O 0.000000 17 O 1.383551 0.000000 18 H 2.028974 1.206836 0.000000 19 O 2.546116 2.785129 1.992307 0.000000 20 O 2.829688 2.366970 1.190102 1.382144 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 1.173629 2.028046 -0.537833 2 1 0 1.493474 1.604483 -1.494987 3 1 0 0.363405 2.743067 -0.723757 4 1 0 2.015367 2.572154 -0.097888 5 6 0 0.706758 0.927314 0.403213 6 1 0 0.491574 1.328055 1.400745 7 6 0 -0.515315 0.132549 -0.096543 8 1 0 -0.485864 -0.002174 -1.182771 9 6 0 -1.848255 0.732367 0.345768 10 1 0 -1.839315 1.801306 0.091773 11 1 0 -1.905884 0.673261 1.441086 12 6 0 -3.065711 0.051302 -0.288777 13 1 0 -3.089159 -1.016397 -0.048235 14 1 0 -3.994339 0.501867 0.078585 15 1 0 -3.052573 0.152291 -1.380940 16 8 0 1.797138 0.003326 0.719381 17 8 0 2.170601 -0.733814 -0.390287 18 1 0 1.270866 -1.530624 -0.499953 19 8 0 -0.429704 -1.209047 0.486930 20 8 0 0.215192 -2.067559 -0.383351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2225704 1.2772762 0.9145733 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 513.9003805913 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 = 513.8884767384 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.831749787 A.U. after 22 cycles NFock= 22 Conv=0.74D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 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 0.94550819D+02 **** Warning!!: The largest beta MO coefficient is 0.96501611D+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= 1.81D-01 9.86D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 6.38D-03 2.39D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.54D-04 4.51D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.49D-06 3.44D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.73D-08 3.36D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-09 3.58D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-11 4.35D-07. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-13 4.59D-08. 19 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-14 8.07D-09. 17 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.79D-14 9.86D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 6.41D-09. 10 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 4.97D-09. 8 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.41D-15 3.65D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 8.84D-15 4.95D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 7.61D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 4.67D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.92D-15 2.51D-09. 2 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 535 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 -- -19.35621 -19.35373 -19.32660 -19.32312 -10.37066 Alpha occ. eigenvalues -- -10.36791 -10.31305 -10.30020 -10.29079 -1.27899 Alpha occ. eigenvalues -- -1.24840 -1.03389 -0.97709 -0.90543 -0.86560 Alpha occ. eigenvalues -- -0.79824 -0.73114 -0.69988 -0.65931 -0.61801 Alpha occ. eigenvalues -- -0.60863 -0.58602 -0.55517 -0.54124 -0.53422 Alpha occ. eigenvalues -- -0.52281 -0.51537 -0.49392 -0.48695 -0.47594 Alpha occ. eigenvalues -- -0.45522 -0.44779 -0.44087 -0.40481 -0.38543 Alpha occ. eigenvalues -- -0.37289 -0.35788 Alpha virt. eigenvalues -- 0.02505 0.03356 0.03473 0.04510 0.05160 Alpha virt. eigenvalues -- 0.05438 0.05881 0.06286 0.07634 0.07744 Alpha virt. eigenvalues -- 0.07908 0.08592 0.10292 0.10537 0.11232 Alpha virt. eigenvalues -- 0.11481 0.11715 0.12005 0.12604 0.12698 Alpha virt. eigenvalues -- 0.13450 0.13733 0.14135 0.14883 0.15038 Alpha virt. eigenvalues -- 0.15197 0.15621 0.15895 0.16332 0.17136 Alpha virt. eigenvalues -- 0.17995 0.18980 0.19525 0.19868 0.20452 Alpha virt. eigenvalues -- 0.20872 0.21499 0.21994 0.22322 0.22979 Alpha virt. eigenvalues -- 0.23543 0.23952 0.24113 0.24979 0.25126 Alpha virt. eigenvalues -- 0.25794 0.26009 0.26509 0.27057 0.27519 Alpha virt. eigenvalues -- 0.27703 0.29442 0.29875 0.30347 0.30607 Alpha virt. eigenvalues -- 0.30861 0.31655 0.32265 0.32549 0.32882 Alpha virt. eigenvalues -- 0.33366 0.33858 0.34078 0.35063 0.35180 Alpha virt. eigenvalues -- 0.35810 0.36479 0.36894 0.37366 0.37818 Alpha virt. eigenvalues -- 0.38322 0.38972 0.39061 0.39167 0.40034 Alpha virt. eigenvalues -- 0.40553 0.40969 0.41103 0.41769 0.42160 Alpha virt. eigenvalues -- 0.42797 0.43078 0.43365 0.44119 0.44597 Alpha virt. eigenvalues -- 0.44975 0.45398 0.45549 0.46482 0.46901 Alpha virt. eigenvalues -- 0.47176 0.47881 0.48056 0.49469 0.49809 Alpha virt. eigenvalues -- 0.50445 0.50857 0.51158 0.51622 0.52016 Alpha virt. eigenvalues -- 0.53288 0.53488 0.53992 0.54743 0.55306 Alpha virt. eigenvalues -- 0.56499 0.56890 0.57322 0.58079 0.58210 Alpha virt. eigenvalues -- 0.58996 0.59595 0.59728 0.60402 0.61405 Alpha virt. eigenvalues -- 0.61933 0.62139 0.62616 0.63226 0.64264 Alpha virt. eigenvalues -- 0.64872 0.65500 0.67204 0.68260 0.68908 Alpha virt. eigenvalues -- 0.70425 0.70676 0.71377 0.71849 0.72838 Alpha virt. eigenvalues -- 0.74072 0.74505 0.74885 0.74926 0.75350 Alpha virt. eigenvalues -- 0.76512 0.77331 0.78399 0.78657 0.79207 Alpha virt. eigenvalues -- 0.79634 0.79944 0.81349 0.82136 0.82752 Alpha virt. eigenvalues -- 0.83686 0.83764 0.84460 0.85989 0.86109 Alpha virt. eigenvalues -- 0.86678 0.87808 0.88210 0.88574 0.89206 Alpha virt. eigenvalues -- 0.89844 0.90203 0.90645 0.91435 0.92119 Alpha virt. eigenvalues -- 0.92726 0.93577 0.93805 0.94497 0.95066 Alpha virt. eigenvalues -- 0.96634 0.96635 0.97054 0.97496 0.98001 Alpha virt. eigenvalues -- 0.98567 1.00444 1.01060 1.01120 1.01855 Alpha virt. eigenvalues -- 1.02228 1.03262 1.03689 1.04360 1.04457 Alpha virt. eigenvalues -- 1.04977 1.06346 1.07004 1.07455 1.07857 Alpha virt. eigenvalues -- 1.09085 1.09457 1.10037 1.10467 1.10767 Alpha virt. eigenvalues -- 1.11676 1.12375 1.13057 1.13781 1.15209 Alpha virt. eigenvalues -- 1.15904 1.17061 1.17718 1.17981 1.18224 Alpha virt. eigenvalues -- 1.19697 1.20056 1.21257 1.22559 1.23187 Alpha virt. eigenvalues -- 1.23232 1.24009 1.25211 1.25730 1.26317 Alpha virt. eigenvalues -- 1.27056 1.27842 1.28596 1.28862 1.29776 Alpha virt. eigenvalues -- 1.30425 1.31308 1.32591 1.33053 1.34357 Alpha virt. eigenvalues -- 1.35103 1.36495 1.37224 1.37560 1.38427 Alpha virt. eigenvalues -- 1.39152 1.40614 1.41391 1.41907 1.42701 Alpha virt. eigenvalues -- 1.42909 1.44189 1.44524 1.45566 1.46666 Alpha virt. eigenvalues -- 1.47444 1.47601 1.49010 1.50066 1.50464 Alpha virt. eigenvalues -- 1.51061 1.51545 1.52450 1.53061 1.53199 Alpha virt. eigenvalues -- 1.54134 1.55122 1.55873 1.56272 1.56880 Alpha virt. eigenvalues -- 1.57335 1.58333 1.59541 1.59760 1.60388 Alpha virt. eigenvalues -- 1.61334 1.62452 1.62908 1.64042 1.64613 Alpha virt. eigenvalues -- 1.65259 1.66078 1.67022 1.67480 1.68316 Alpha virt. eigenvalues -- 1.69148 1.70419 1.70775 1.71887 1.72992 Alpha virt. eigenvalues -- 1.73436 1.73596 1.74265 1.75036 1.75391 Alpha virt. eigenvalues -- 1.76204 1.77594 1.77710 1.78634 1.79130 Alpha virt. eigenvalues -- 1.79880 1.81635 1.82491 1.82981 1.83553 Alpha virt. eigenvalues -- 1.84802 1.85566 1.86713 1.88704 1.89272 Alpha virt. eigenvalues -- 1.89564 1.90559 1.90625 1.93643 1.94047 Alpha virt. eigenvalues -- 1.94739 1.96219 1.97544 1.98195 1.98833 Alpha virt. eigenvalues -- 2.00518 2.01825 2.03202 2.03424 2.06486 Alpha virt. eigenvalues -- 2.06731 2.07502 2.08466 2.09575 2.10354 Alpha virt. eigenvalues -- 2.10872 2.12360 2.13227 2.13811 2.15160 Alpha virt. eigenvalues -- 2.15689 2.16886 2.17629 2.18583 2.19737 Alpha virt. eigenvalues -- 2.21249 2.22812 2.23214 2.24073 2.24305 Alpha virt. eigenvalues -- 2.26036 2.27658 2.27923 2.28739 2.30705 Alpha virt. eigenvalues -- 2.32377 2.32908 2.33598 2.35807 2.37180 Alpha virt. eigenvalues -- 2.38664 2.40608 2.41776 2.42334 2.44853 Alpha virt. eigenvalues -- 2.45641 2.47780 2.48345 2.50898 2.51800 Alpha virt. eigenvalues -- 2.53068 2.53670 2.55167 2.58468 2.59784 Alpha virt. eigenvalues -- 2.60539 2.63599 2.63820 2.67283 2.68753 Alpha virt. eigenvalues -- 2.71166 2.72970 2.75007 2.76492 2.77838 Alpha virt. eigenvalues -- 2.80694 2.81342 2.81495 2.85050 2.87286 Alpha virt. eigenvalues -- 2.89355 2.89985 2.90963 2.91555 2.94126 Alpha virt. eigenvalues -- 2.94840 2.98246 3.00706 3.03048 3.05146 Alpha virt. eigenvalues -- 3.06416 3.07950 3.08016 3.10499 3.12423 Alpha virt. eigenvalues -- 3.13443 3.16411 3.17517 3.19158 3.20633 Alpha virt. eigenvalues -- 3.23169 3.24797 3.25439 3.26187 3.27876 Alpha virt. eigenvalues -- 3.29745 3.30326 3.31328 3.32922 3.34486 Alpha virt. eigenvalues -- 3.36429 3.38007 3.40859 3.41975 3.42357 Alpha virt. eigenvalues -- 3.43059 3.43469 3.45241 3.46787 3.47615 Alpha virt. eigenvalues -- 3.49564 3.50719 3.51303 3.53073 3.53285 Alpha virt. eigenvalues -- 3.54574 3.55526 3.56638 3.57692 3.58493 Alpha virt. eigenvalues -- 3.60078 3.62020 3.62512 3.64747 3.65373 Alpha virt. eigenvalues -- 3.68225 3.68407 3.69339 3.69581 3.71366 Alpha virt. eigenvalues -- 3.72638 3.72825 3.74378 3.75165 3.77946 Alpha virt. eigenvalues -- 3.78440 3.79802 3.81147 3.82572 3.85067 Alpha virt. eigenvalues -- 3.86627 3.88027 3.89500 3.91078 3.94861 Alpha virt. eigenvalues -- 3.95409 3.97414 3.98175 3.99643 3.99670 Alpha virt. eigenvalues -- 4.00561 4.01636 4.02195 4.03079 4.03813 Alpha virt. eigenvalues -- 4.04760 4.05207 4.06311 4.08753 4.08998 Alpha virt. eigenvalues -- 4.09584 4.12197 4.13467 4.14059 4.16987 Alpha virt. eigenvalues -- 4.18928 4.19281 4.21306 4.22820 4.24750 Alpha virt. eigenvalues -- 4.25750 4.26409 4.28469 4.31132 4.32458 Alpha virt. eigenvalues -- 4.35276 4.36669 4.38204 4.39529 4.39688 Alpha virt. eigenvalues -- 4.41114 4.43851 4.44628 4.45910 4.47583 Alpha virt. eigenvalues -- 4.49539 4.50571 4.52512 4.54193 4.55985 Alpha virt. eigenvalues -- 4.57443 4.57626 4.59377 4.60825 4.61362 Alpha virt. eigenvalues -- 4.62805 4.63560 4.66623 4.66787 4.69476 Alpha virt. eigenvalues -- 4.70849 4.71582 4.73473 4.75297 4.78691 Alpha virt. eigenvalues -- 4.80333 4.81529 4.84222 4.85502 4.86966 Alpha virt. eigenvalues -- 4.88226 4.88839 4.90970 4.92472 4.95082 Alpha virt. eigenvalues -- 4.95333 4.96503 4.99938 5.00422 5.01518 Alpha virt. eigenvalues -- 5.03744 5.04586 5.05085 5.06593 5.08315 Alpha virt. eigenvalues -- 5.10025 5.11302 5.14537 5.15802 5.16717 Alpha virt. eigenvalues -- 5.17860 5.20902 5.21865 5.22419 5.24566 Alpha virt. eigenvalues -- 5.25095 5.27853 5.30572 5.33016 5.36181 Alpha virt. eigenvalues -- 5.38782 5.40626 5.41884 5.44681 5.45538 Alpha virt. eigenvalues -- 5.47993 5.51921 5.54368 5.55594 5.59201 Alpha virt. eigenvalues -- 5.62128 5.65472 5.66931 5.67918 5.72207 Alpha virt. eigenvalues -- 5.73089 5.75427 5.79573 5.83683 5.85062 Alpha virt. eigenvalues -- 5.88479 5.90202 5.91707 5.93641 5.96019 Alpha virt. eigenvalues -- 5.97814 6.01689 6.05044 6.07686 6.12429 Alpha virt. eigenvalues -- 6.17334 6.21278 6.24938 6.27860 6.32458 Alpha virt. eigenvalues -- 6.36851 6.37763 6.40643 6.44847 6.47124 Alpha virt. eigenvalues -- 6.48276 6.50599 6.52412 6.54553 6.56650 Alpha virt. eigenvalues -- 6.58286 6.58822 6.62715 6.63903 6.67232 Alpha virt. eigenvalues -- 6.70064 6.70860 6.73778 6.75076 6.83158 Alpha virt. eigenvalues -- 6.88186 6.89336 6.90017 6.96571 6.97359 Alpha virt. eigenvalues -- 6.99650 7.00336 7.02460 7.04550 7.05279 Alpha virt. eigenvalues -- 7.07838 7.09940 7.10438 7.15424 7.19003 Alpha virt. eigenvalues -- 7.23625 7.30650 7.34075 7.37167 7.44316 Alpha virt. eigenvalues -- 7.48459 7.51461 7.60013 7.74899 7.78555 Alpha virt. eigenvalues -- 7.87910 7.95145 8.05905 8.30630 8.41347 Alpha virt. eigenvalues -- 8.58264 14.09372 14.64134 14.98800 15.18483 Alpha virt. eigenvalues -- 17.15361 17.20523 17.91106 18.12530 18.83023 Beta occ. eigenvalues -- -19.35098 -19.34864 -19.31747 -19.31399 -10.37066 Beta occ. eigenvalues -- -10.36803 -10.31305 -10.30020 -10.29078 -1.26328 Beta occ. eigenvalues -- -1.23195 -1.01791 -0.95650 -0.90008 -0.86255 Beta occ. eigenvalues -- -0.79574 -0.72817 -0.69676 -0.64472 -0.60436 Beta occ. eigenvalues -- -0.60079 -0.57699 -0.55049 -0.53421 -0.51979 Beta occ. eigenvalues -- -0.51008 -0.50067 -0.48769 -0.47212 -0.46297 Beta occ. eigenvalues -- -0.44720 -0.44567 -0.43763 -0.39509 -0.36379 Beta occ. eigenvalues -- -0.33646 Beta virt. eigenvalues -- -0.09554 0.02502 0.03354 0.03484 0.04510 Beta virt. eigenvalues -- 0.05155 0.05459 0.05898 0.06289 0.07632 Beta virt. eigenvalues -- 0.07781 0.07911 0.08748 0.10304 0.10737 Beta virt. eigenvalues -- 0.11317 0.11686 0.11779 0.12051 0.12679 Beta virt. eigenvalues -- 0.12810 0.13593 0.13908 0.14148 0.14950 Beta virt. eigenvalues -- 0.15155 0.15290 0.15783 0.15924 0.16373 Beta virt. eigenvalues -- 0.17235 0.18081 0.19018 0.19655 0.19918 Beta virt. eigenvalues -- 0.20612 0.20917 0.21561 0.22097 0.22385 Beta virt. eigenvalues -- 0.23042 0.23549 0.24032 0.24201 0.24988 Beta virt. eigenvalues -- 0.25132 0.25808 0.26033 0.26572 0.27113 Beta virt. eigenvalues -- 0.27542 0.27759 0.29501 0.29986 0.30372 Beta virt. eigenvalues -- 0.30684 0.30901 0.31721 0.32306 0.32559 Beta virt. eigenvalues -- 0.32937 0.33414 0.33915 0.34100 0.35137 Beta virt. eigenvalues -- 0.35343 0.35961 0.36535 0.36946 0.37379 Beta virt. eigenvalues -- 0.37906 0.38410 0.39001 0.39093 0.39588 Beta virt. eigenvalues -- 0.40078 0.40629 0.41090 0.41183 0.41782 Beta virt. eigenvalues -- 0.42206 0.42898 0.43097 0.43381 0.44165 Beta virt. eigenvalues -- 0.44696 0.45015 0.45458 0.45582 0.46480 Beta virt. eigenvalues -- 0.46946 0.47224 0.48018 0.48113 0.49699 Beta virt. eigenvalues -- 0.49976 0.50673 0.50927 0.51176 0.51661 Beta virt. eigenvalues -- 0.52042 0.53322 0.53506 0.54028 0.54760 Beta virt. eigenvalues -- 0.55325 0.56530 0.56913 0.57355 0.58120 Beta virt. eigenvalues -- 0.58252 0.59067 0.59636 0.59820 0.60444 Beta virt. eigenvalues -- 0.61492 0.61958 0.62184 0.62689 0.63349 Beta virt. eigenvalues -- 0.64296 0.65048 0.65602 0.67290 0.68329 Beta virt. eigenvalues -- 0.68947 0.70459 0.70723 0.71421 0.71880 Beta virt. eigenvalues -- 0.72865 0.74096 0.74522 0.74920 0.75048 Beta virt. eigenvalues -- 0.75410 0.76568 0.77389 0.78547 0.78692 Beta virt. eigenvalues -- 0.79244 0.79684 0.79981 0.81380 0.82207 Beta virt. eigenvalues -- 0.82831 0.83743 0.83809 0.84520 0.86016 Beta virt. eigenvalues -- 0.86136 0.86723 0.87850 0.88298 0.88611 Beta virt. eigenvalues -- 0.89306 0.89896 0.90343 0.90707 0.91529 Beta virt. eigenvalues -- 0.92233 0.92821 0.93633 0.93865 0.94533 Beta virt. eigenvalues -- 0.95128 0.96688 0.96710 0.97161 0.97578 Beta virt. eigenvalues -- 0.98113 0.98751 1.00560 1.01131 1.01230 Beta virt. eigenvalues -- 1.01910 1.02310 1.03321 1.03752 1.04398 Beta virt. eigenvalues -- 1.04538 1.05029 1.06503 1.07081 1.07496 Beta virt. eigenvalues -- 1.07922 1.09122 1.09485 1.10150 1.10519 Beta virt. eigenvalues -- 1.10805 1.11752 1.12431 1.13103 1.13826 Beta virt. eigenvalues -- 1.15249 1.15979 1.17106 1.17758 1.18045 Beta virt. eigenvalues -- 1.18335 1.19748 1.20101 1.21286 1.22604 Beta virt. eigenvalues -- 1.23237 1.23375 1.24111 1.25242 1.25754 Beta virt. eigenvalues -- 1.26423 1.27085 1.27919 1.28690 1.28976 Beta virt. eigenvalues -- 1.29831 1.30456 1.31467 1.32678 1.33132 Beta virt. eigenvalues -- 1.34371 1.35152 1.36553 1.37270 1.37689 Beta virt. eigenvalues -- 1.38502 1.39224 1.40666 1.41519 1.42014 Beta virt. eigenvalues -- 1.42753 1.43070 1.44280 1.44624 1.45644 Beta virt. eigenvalues -- 1.46706 1.47544 1.47775 1.49086 1.50161 Beta virt. eigenvalues -- 1.50519 1.51102 1.51643 1.52507 1.53159 Beta virt. eigenvalues -- 1.53299 1.54172 1.55161 1.55942 1.56383 Beta virt. eigenvalues -- 1.56931 1.57385 1.58360 1.59613 1.59805 Beta virt. eigenvalues -- 1.60489 1.61355 1.62514 1.62992 1.64211 Beta virt. eigenvalues -- 1.64677 1.65297 1.66198 1.67168 1.67552 Beta virt. eigenvalues -- 1.68403 1.69243 1.70474 1.70831 1.72016 Beta virt. eigenvalues -- 1.73091 1.73508 1.73741 1.74391 1.75179 Beta virt. eigenvalues -- 1.75507 1.76338 1.77747 1.77910 1.78671 Beta virt. eigenvalues -- 1.79217 1.80152 1.81819 1.82681 1.83076 Beta virt. eigenvalues -- 1.83724 1.84981 1.85679 1.86817 1.88819 Beta virt. eigenvalues -- 1.89378 1.89635 1.90671 1.90752 1.93776 Beta virt. eigenvalues -- 1.94152 1.94830 1.96287 1.97676 1.98369 Beta virt. eigenvalues -- 1.98955 2.00625 2.01938 2.03348 2.03539 Beta virt. eigenvalues -- 2.06683 2.06880 2.07615 2.08648 2.09751 Beta virt. eigenvalues -- 2.10431 2.10937 2.12413 2.13369 2.13941 Beta virt. eigenvalues -- 2.15344 2.15817 2.17066 2.17685 2.18768 Beta virt. eigenvalues -- 2.19946 2.21488 2.22991 2.23651 2.24257 Beta virt. eigenvalues -- 2.24540 2.26323 2.27966 2.28085 2.28906 Beta virt. eigenvalues -- 2.31041 2.32759 2.33227 2.33939 2.36059 Beta virt. eigenvalues -- 2.37556 2.38841 2.40932 2.42119 2.42573 Beta virt. eigenvalues -- 2.45097 2.45970 2.48173 2.48701 2.51151 Beta virt. eigenvalues -- 2.52026 2.53266 2.53839 2.55641 2.58825 Beta virt. eigenvalues -- 2.60260 2.60906 2.64100 2.64132 2.67661 Beta virt. eigenvalues -- 2.69057 2.71732 2.73315 2.75253 2.76887 Beta virt. eigenvalues -- 2.78069 2.80990 2.81709 2.81874 2.85358 Beta virt. eigenvalues -- 2.87822 2.89632 2.90321 2.91325 2.91935 Beta virt. eigenvalues -- 2.94443 2.95124 2.98519 3.01118 3.03201 Beta virt. eigenvalues -- 3.05491 3.06669 3.08120 3.08455 3.10979 Beta virt. eigenvalues -- 3.12713 3.13693 3.16595 3.17791 3.19550 Beta virt. eigenvalues -- 3.20990 3.23354 3.25161 3.25529 3.26510 Beta virt. eigenvalues -- 3.27948 3.29964 3.30442 3.31789 3.33169 Beta virt. eigenvalues -- 3.34658 3.36675 3.38119 3.40899 3.42038 Beta virt. eigenvalues -- 3.42652 3.43303 3.43604 3.45438 3.46999 Beta virt. eigenvalues -- 3.47736 3.49689 3.50785 3.51399 3.53163 Beta virt. eigenvalues -- 3.53407 3.54679 3.55561 3.56790 3.57792 Beta virt. eigenvalues -- 3.58571 3.60142 3.62094 3.62575 3.64817 Beta virt. eigenvalues -- 3.65465 3.68269 3.68437 3.69376 3.69628 Beta virt. eigenvalues -- 3.71422 3.72672 3.72855 3.74410 3.75244 Beta virt. eigenvalues -- 3.77969 3.78512 3.79825 3.81191 3.82636 Beta virt. eigenvalues -- 3.85118 3.86631 3.88083 3.89568 3.91139 Beta virt. eigenvalues -- 3.94908 3.95469 3.97450 3.98180 3.99656 Beta virt. eigenvalues -- 3.99702 4.00546 4.01660 4.02259 4.03109 Beta virt. eigenvalues -- 4.03799 4.04847 4.05183 4.06435 4.08891 Beta virt. eigenvalues -- 4.09034 4.09654 4.12251 4.13503 4.14113 Beta virt. eigenvalues -- 4.17023 4.18973 4.19258 4.21354 4.22903 Beta virt. eigenvalues -- 4.24801 4.25887 4.26495 4.28539 4.31180 Beta virt. eigenvalues -- 4.32680 4.35792 4.36700 4.38379 4.39546 Beta virt. eigenvalues -- 4.39860 4.41782 4.44070 4.44653 4.46013 Beta virt. eigenvalues -- 4.47660 4.49706 4.50777 4.52622 4.54287 Beta virt. eigenvalues -- 4.56281 4.57584 4.57727 4.59454 4.60919 Beta virt. eigenvalues -- 4.61411 4.62880 4.63627 4.66751 4.67190 Beta virt. eigenvalues -- 4.69706 4.71260 4.71794 4.73545 4.75419 Beta virt. eigenvalues -- 4.78838 4.80559 4.81696 4.84276 4.85705 Beta virt. eigenvalues -- 4.87087 4.88494 4.88897 4.91154 4.92612 Beta virt. eigenvalues -- 4.95123 4.95441 4.96643 4.99997 5.00596 Beta virt. eigenvalues -- 5.01580 5.03922 5.04663 5.05136 5.06710 Beta virt. eigenvalues -- 5.08339 5.10145 5.11397 5.14632 5.15972 Beta virt. eigenvalues -- 5.17002 5.17896 5.20990 5.21900 5.22567 Beta virt. eigenvalues -- 5.24600 5.25227 5.27932 5.30634 5.33080 Beta virt. eigenvalues -- 5.36204 5.38853 5.40642 5.41943 5.44755 Beta virt. eigenvalues -- 5.45643 5.48043 5.51970 5.54443 5.55675 Beta virt. eigenvalues -- 5.59331 5.62533 5.65712 5.67159 5.69446 Beta virt. eigenvalues -- 5.72458 5.73177 5.75580 5.80102 5.83768 Beta virt. eigenvalues -- 5.85206 5.88839 5.90221 5.91812 5.93756 Beta virt. eigenvalues -- 5.96133 5.97959 6.01938 6.05375 6.07980 Beta virt. eigenvalues -- 6.13515 6.18428 6.22154 6.25616 6.28637 Beta virt. eigenvalues -- 6.33195 6.37542 6.38451 6.41262 6.46363 Beta virt. eigenvalues -- 6.47249 6.48713 6.51398 6.52787 6.55403 Beta virt. eigenvalues -- 6.57873 6.58797 6.59514 6.63645 6.64386 Beta virt. eigenvalues -- 6.68277 6.71124 6.71967 6.75052 6.76291 Beta virt. eigenvalues -- 6.84333 6.89516 6.91007 6.92077 6.98107 Beta virt. eigenvalues -- 6.99221 7.01146 7.01909 7.04552 7.05629 Beta virt. eigenvalues -- 7.06649 7.08620 7.11271 7.11874 7.17022 Beta virt. eigenvalues -- 7.21136 7.25485 7.32540 7.35821 7.38877 Beta virt. eigenvalues -- 7.45973 7.50230 7.53061 7.62067 7.75961 Beta virt. eigenvalues -- 7.79452 7.89479 7.96518 8.07645 8.31308 Beta virt. eigenvalues -- 8.41938 8.60017 14.10611 14.65324 14.99519 Beta virt. eigenvalues -- 15.19281 17.15366 17.20538 17.91110 18.12549 Beta virt. eigenvalues -- 18.83030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.164288 0.416536 0.323119 0.473892 -0.343805 -0.154966 2 H 0.416536 0.380411 -0.022146 0.019453 -0.035534 -0.008934 3 H 0.323119 -0.022146 0.375023 -0.012759 0.011398 0.002586 4 H 0.473892 0.019453 -0.012759 0.355526 -0.056926 -0.019789 5 C -0.343805 -0.035534 0.011398 -0.056926 6.789991 0.453886 6 H -0.154966 -0.008934 0.002586 -0.019789 0.453886 0.552857 7 C 0.082288 -0.014556 -0.020915 0.011653 -0.417442 -0.157971 8 H -0.026378 -0.011806 0.010011 -0.003869 -0.073386 0.008581 9 C -0.009799 -0.004434 0.012716 -0.001369 -0.085254 -0.003198 10 H 0.015526 0.002563 0.001537 0.000089 -0.029686 0.006234 11 H 0.008458 -0.000046 0.005506 0.000091 -0.049236 -0.032712 12 C 0.005861 0.000040 -0.001091 0.000395 -0.048205 0.006296 13 H 0.000278 -0.000058 0.000034 0.000016 0.002371 0.001239 14 H -0.000565 0.000045 -0.000187 -0.000078 -0.001328 -0.000329 15 H 0.000013 0.000299 -0.000859 0.000185 0.004814 0.001431 16 O 0.097076 0.004022 -0.004312 0.007268 -0.408860 -0.030756 17 O 0.008239 0.005505 -0.001246 0.003769 -0.108801 -0.007412 18 H 0.019168 -0.000762 0.000436 0.001683 -0.034207 0.001981 19 O -0.009665 0.001909 0.002184 -0.002253 0.129802 0.017393 20 O -0.002134 -0.002543 0.000178 -0.000244 0.002354 0.003558 7 8 9 10 11 12 1 C 0.082288 -0.026378 -0.009799 0.015526 0.008458 0.005861 2 H -0.014556 -0.011806 -0.004434 0.002563 -0.000046 0.000040 3 H -0.020915 0.010011 0.012716 0.001537 0.005506 -0.001091 4 H 0.011653 -0.003869 -0.001369 0.000089 0.000091 0.000395 5 C -0.417442 -0.073386 -0.085254 -0.029686 -0.049236 -0.048205 6 H -0.157971 0.008581 -0.003198 0.006234 -0.032712 0.006296 7 C 6.126053 0.146084 -0.209601 -0.059586 -0.101747 0.067752 8 H 0.146084 0.553628 -0.020273 -0.006528 0.010466 -0.033879 9 C -0.209601 -0.020273 5.942850 0.389139 0.535381 -0.008227 10 H -0.059586 -0.006528 0.389139 0.432508 -0.050775 -0.017586 11 H -0.101747 0.010466 0.535381 -0.050775 0.542220 -0.056237 12 C 0.067752 -0.033879 -0.008227 -0.017586 -0.056237 5.893791 13 H -0.011847 -0.007833 0.011481 0.004410 -0.008545 0.380416 14 H -0.000204 -0.001223 -0.030927 -0.009190 0.000232 0.426031 15 H -0.001414 -0.011323 0.003881 -0.003095 -0.008867 0.390531 16 O 0.138314 0.009622 0.002954 0.002741 0.001535 0.001394 17 O 0.010440 0.000284 -0.000631 0.001587 -0.001523 0.007173 18 H -0.030526 0.016407 0.010500 0.000946 0.000415 0.001808 19 O -0.180314 -0.082435 0.043848 -0.004996 0.015474 0.009040 20 O -0.111538 0.046026 -0.012728 0.003685 -0.006030 0.005463 13 14 15 16 17 18 1 C 0.000278 -0.000565 0.000013 0.097076 0.008239 0.019168 2 H -0.000058 0.000045 0.000299 0.004022 0.005505 -0.000762 3 H 0.000034 -0.000187 -0.000859 -0.004312 -0.001246 0.000436 4 H 0.000016 -0.000078 0.000185 0.007268 0.003769 0.001683 5 C 0.002371 -0.001328 0.004814 -0.408860 -0.108801 -0.034207 6 H 0.001239 -0.000329 0.001431 -0.030756 -0.007412 0.001981 7 C -0.011847 -0.000204 -0.001414 0.138314 0.010440 -0.030526 8 H -0.007833 -0.001223 -0.011323 0.009622 0.000284 0.016407 9 C 0.011481 -0.030927 0.003881 0.002954 -0.000631 0.010500 10 H 0.004410 -0.009190 -0.003095 0.002741 0.001587 0.000946 11 H -0.008545 0.000232 -0.008867 0.001535 -0.001523 0.000415 12 C 0.380416 0.426031 0.390531 0.001394 0.007173 0.001808 13 H 0.353178 -0.014432 0.013397 0.000243 0.000250 0.000267 14 H -0.014432 0.373682 0.002643 0.000041 0.000267 -0.000167 15 H 0.013397 0.002643 0.353558 -0.000078 0.000433 -0.000142 16 O 0.000243 0.000041 -0.000078 8.760461 -0.227583 0.026328 17 O 0.000250 0.000267 0.000433 -0.227583 8.830057 0.064512 18 H 0.000267 -0.000167 -0.000142 0.026328 0.064512 0.475847 19 O -0.015202 0.003936 -0.000417 -0.018538 0.028834 0.022452 20 O 0.004199 -0.000903 -0.002675 0.035302 -0.194371 0.088050 19 20 1 C -0.009665 -0.002134 2 H 0.001909 -0.002543 3 H 0.002184 0.000178 4 H -0.002253 -0.000244 5 C 0.129802 0.002354 6 H 0.017393 0.003558 7 C -0.180314 -0.111538 8 H -0.082435 0.046026 9 C 0.043848 -0.012728 10 H -0.004996 0.003685 11 H 0.015474 -0.006030 12 C 0.009040 0.005463 13 H -0.015202 0.004199 14 H 0.003936 -0.000903 15 H -0.000417 -0.002675 16 O -0.018538 0.035302 17 O 0.028834 -0.194371 18 H 0.022452 0.088050 19 O 8.700632 -0.240290 20 O -0.240290 8.812747 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.013644 -0.001083 0.003228 -0.001638 0.012018 0.001992 2 H -0.001083 0.002382 0.000572 0.000275 -0.004512 -0.000900 3 H 0.003228 0.000572 -0.000464 0.000234 -0.003448 0.000241 4 H -0.001638 0.000275 0.000234 0.000962 0.000924 -0.000234 5 C 0.012018 -0.004512 -0.003448 0.000924 -0.000441 -0.003318 6 H 0.001992 -0.000900 0.000241 -0.000234 -0.003318 -0.001868 7 C 0.000945 0.004901 0.000124 0.000580 -0.010831 0.003626 8 H -0.000554 -0.000846 -0.000314 -0.000226 0.010754 0.002190 9 C -0.000804 -0.000807 -0.000331 0.000023 -0.000249 -0.001292 10 H -0.000188 0.000199 0.000434 0.000052 -0.001143 -0.000814 11 H -0.000147 0.000027 -0.000100 -0.000043 0.001857 0.001443 12 C 0.000258 0.000082 -0.000072 0.000036 -0.000148 -0.000283 13 H 0.000063 -0.000009 0.000011 -0.000009 -0.000003 -0.000006 14 H -0.000041 -0.000014 -0.000055 0.000016 0.000271 -0.000019 15 H -0.000098 -0.000069 0.000024 -0.000008 -0.000384 -0.000079 16 O -0.007605 0.001171 0.000464 0.000036 0.001107 0.005245 17 O 0.004716 -0.001787 0.000326 -0.000123 -0.001490 -0.000977 18 H -0.002916 -0.000186 0.000004 -0.000246 -0.002313 -0.000398 19 O 0.001157 0.000036 0.000012 0.000199 -0.016733 -0.000840 20 O -0.000447 -0.000732 -0.000147 0.000014 0.020214 0.000366 7 8 9 10 11 12 1 C 0.000945 -0.000554 -0.000804 -0.000188 -0.000147 0.000258 2 H 0.004901 -0.000846 -0.000807 0.000199 0.000027 0.000082 3 H 0.000124 -0.000314 -0.000331 0.000434 -0.000100 -0.000072 4 H 0.000580 -0.000226 0.000023 0.000052 -0.000043 0.000036 5 C -0.010831 0.010754 -0.000249 -0.001143 0.001857 -0.000148 6 H 0.003626 0.002190 -0.001292 -0.000814 0.001443 -0.000283 7 C 0.001047 -0.010888 -0.001022 0.005125 -0.001738 -0.000992 8 H -0.010888 0.003370 -0.001093 -0.002096 -0.000054 0.000155 9 C -0.001022 -0.001093 0.002017 -0.003609 0.002207 0.002377 10 H 0.005125 -0.002096 -0.003609 0.003182 0.002106 0.000371 11 H -0.001738 -0.000054 0.002207 0.002106 -0.004981 -0.000533 12 C -0.000992 0.000155 0.002377 0.000371 -0.000533 -0.001177 13 H 0.002322 0.000280 -0.000626 0.000832 -0.000165 0.000220 14 H -0.002810 0.000313 0.000635 -0.001958 0.000321 -0.000535 15 H -0.002199 0.000726 0.000530 -0.000854 0.000202 0.000243 16 O -0.011247 0.002175 0.000310 -0.000354 0.000037 -0.000529 17 O 0.012254 -0.001085 -0.000050 0.000208 0.000132 0.000516 18 H 0.007167 -0.001319 -0.002822 -0.000007 -0.000186 0.000429 19 O 0.011682 -0.001188 0.003740 -0.001637 -0.001093 -0.000317 20 O -0.013832 0.001085 0.002292 0.000129 0.000378 -0.000479 13 14 15 16 17 18 1 C 0.000063 -0.000041 -0.000098 -0.007605 0.004716 -0.002916 2 H -0.000009 -0.000014 -0.000069 0.001171 -0.001787 -0.000186 3 H 0.000011 -0.000055 0.000024 0.000464 0.000326 0.000004 4 H -0.000009 0.000016 -0.000008 0.000036 -0.000123 -0.000246 5 C -0.000003 0.000271 -0.000384 0.001107 -0.001490 -0.002313 6 H -0.000006 -0.000019 -0.000079 0.005245 -0.000977 -0.000398 7 C 0.002322 -0.002810 -0.002199 -0.011247 0.012254 0.007167 8 H 0.000280 0.000313 0.000726 0.002175 -0.001085 -0.001319 9 C -0.000626 0.000635 0.000530 0.000310 -0.000050 -0.002822 10 H 0.000832 -0.001958 -0.000854 -0.000354 0.000208 -0.000007 11 H -0.000165 0.000321 0.000202 0.000037 0.000132 -0.000186 12 C 0.000220 -0.000535 0.000243 -0.000529 0.000516 0.000429 13 H 0.002002 -0.001929 -0.001143 0.000039 -0.000182 0.000126 14 H -0.001929 0.003786 0.001387 0.000016 0.000014 -0.000009 15 H -0.001143 0.001387 0.000401 0.000043 0.000036 -0.000081 16 O 0.000039 0.000016 0.000043 0.261837 -0.071150 -0.005996 17 O -0.000182 0.000014 0.000036 -0.071150 0.445493 0.029158 18 H 0.000126 -0.000009 -0.000081 -0.005996 0.029158 -0.111602 19 O -0.002412 0.001367 0.001841 -0.027668 0.020498 -0.002949 20 O 0.000473 -0.000256 -0.000259 0.025961 -0.073751 0.020860 19 20 1 C 0.001157 -0.000447 2 H 0.000036 -0.000732 3 H 0.000012 -0.000147 4 H 0.000199 0.000014 5 C -0.016733 0.020214 6 H -0.000840 0.000366 7 C 0.011682 -0.013832 8 H -0.001188 0.001085 9 C 0.003740 0.002292 10 H -0.001637 0.000129 11 H -0.001093 0.000378 12 C -0.000317 -0.000479 13 H -0.002412 0.000473 14 H 0.001367 -0.000256 15 H 0.001841 -0.000259 16 O -0.027668 0.025961 17 O 0.020498 -0.073751 18 H -0.002949 0.020860 19 O 0.258283 -0.069729 20 O -0.069729 0.451627 Mulliken charges and spin densities: 1 2 1 C -1.067430 -0.004786 2 H 0.270038 -0.001301 3 H 0.318787 0.000744 4 H 0.223265 0.000825 5 C 0.298053 0.002134 6 H 0.360025 0.004076 7 C 0.735078 -0.005787 8 H 0.477823 0.001385 9 C -0.566310 0.001424 10 H 0.320479 -0.000021 11 H 0.195938 -0.000333 12 C -1.030767 -0.000379 13 H 0.286138 -0.000116 14 H 0.252655 0.000499 15 H 0.257686 0.000260 16 O -0.397177 0.173893 17 O -0.419783 0.362756 18 H 0.335004 -0.073288 19 O -0.421395 0.174249 20 O -0.428107 0.363767 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.255340 -0.004518 5 C 0.658078 0.006210 7 C 1.212901 -0.004402 9 C -0.049893 0.001070 12 C -0.234288 0.000263 16 O -0.397177 0.173893 17 O -0.419783 0.362756 19 O -0.421395 0.174249 20 O -0.093102 0.290479 APT charges: 1 1 C -2.176457 2 H 0.484383 3 H 0.560375 4 H 0.856094 5 C 0.179494 6 H 0.674581 7 C -0.205547 8 H 0.622825 9 C -0.926215 10 H 0.604584 11 H 0.558238 12 C -2.348568 13 H 0.446680 14 H 1.035017 15 H 0.534503 16 O -0.208932 17 O -0.541876 18 H 0.561571 19 O -0.165241 20 O -0.545508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.275605 5 C 0.854074 7 C 0.417278 9 C 0.236607 12 C -0.332368 16 O -0.208932 17 O -0.541876 19 O -0.165241 20 O 0.016063 Electronic spatial extent (au): = 1329.9064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3682 Y= 3.7757 Z= -0.5183 Tot= 4.4870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3011 YY= -56.1236 ZZ= -54.4128 XY= 0.9712 XZ= -0.9410 YZ= 1.0941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3552 YY= -0.1778 ZZ= 1.5330 XY= 0.9712 XZ= -0.9410 YZ= 1.0941 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0360 YYY= -0.6745 ZZZ= 1.3864 XYY= 7.9621 XXY= 0.9171 XXZ= 0.2055 XZZ= 3.3303 YZZ= -2.4680 YYZ= 0.3268 XYZ= 0.9070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.5506 YYYY= -551.7565 ZZZZ= -147.4588 XXXY= 3.6986 XXXZ= -6.7951 YYYX= -3.9896 YYYZ= 2.9815 ZZZX= -1.7655 ZZZY= 5.2805 XXYY= -247.3393 XXZZ= -193.6938 YYZZ= -116.0072 XXYZ= 2.8255 YYXZ= -0.8385 ZZXY= -2.7057 N-N= 5.138884767384D+02 E-N=-2.194072551760D+03 KE= 4.946422586001D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.326 8.422 101.715 -4.102 8.707 89.010 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00207 -2.32974 -0.83131 -0.77712 2 H(1) 0.00014 0.62115 0.22164 0.20719 3 H(1) 0.00008 0.34727 0.12391 0.11584 4 H(1) 0.00044 1.97751 0.70562 0.65963 5 C(13) 0.00199 2.23803 0.79858 0.74652 6 H(1) -0.00036 -1.61892 -0.57767 -0.54001 7 C(13) -0.00101 -1.13623 -0.40544 -0.37901 8 H(1) -0.00001 -0.03310 -0.01181 -0.01104 9 C(13) -0.00021 -0.24138 -0.08613 -0.08052 10 H(1) 0.00003 0.15441 0.05510 0.05150 11 H(1) -0.00006 -0.27967 -0.09979 -0.09329 12 C(13) 0.00059 0.66488 0.23724 0.22178 13 H(1) 0.00005 0.20398 0.07278 0.06804 14 H(1) 0.00000 0.00570 0.00204 0.00190 15 H(1) 0.00003 0.15212 0.05428 0.05074 16 O(17) 0.02676 -16.22376 -5.78904 -5.41166 17 O(17) -0.01027 6.22850 2.22248 2.07760 18 H(1) -0.02617 -116.95469 -41.73234 -39.01189 19 O(17) 0.02589 -15.69464 -5.60024 -5.23517 20 O(17) -0.00795 4.81692 1.71880 1.60675 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004538 0.004257 0.000281 2 Atom -0.003528 0.004355 -0.000827 3 Atom -0.001102 0.002841 -0.001739 4 Atom -0.002724 0.005929 -0.003204 5 Atom 0.000591 0.007005 -0.007596 6 Atom -0.000134 0.004235 -0.004101 7 Atom 0.001098 0.004378 -0.005476 8 Atom -0.001304 0.002627 -0.001323 9 Atom 0.000857 0.002978 -0.003835 10 Atom 0.000392 0.001512 -0.001903 11 Atom 0.001167 0.000739 -0.001905 12 Atom 0.003172 -0.001202 -0.001970 13 Atom 0.005778 -0.002646 -0.003132 14 Atom 0.001680 -0.000553 -0.001127 15 Atom 0.001769 -0.000810 -0.000959 16 Atom 0.176714 0.232281 -0.408995 17 Atom 0.333130 0.307552 -0.640682 18 Atom 0.088397 -0.003535 -0.084862 19 Atom 0.654663 -0.379256 -0.275407 20 Atom 1.131880 -0.559115 -0.572765 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002671 0.002096 -0.003528 2 Atom -0.001692 0.000817 -0.005135 3 Atom -0.001698 0.000230 -0.001022 4 Atom 0.000874 -0.000135 -0.000921 5 Atom -0.000370 0.005858 0.001716 6 Atom -0.004318 -0.003702 0.005628 7 Atom -0.005707 0.002734 -0.003158 8 Atom -0.003434 0.003836 -0.007728 9 Atom -0.004984 -0.000284 0.001106 10 Atom -0.002316 0.000070 -0.000175 11 Atom -0.003390 -0.002163 0.002359 12 Atom -0.003025 0.001308 -0.000781 13 Atom -0.001254 0.000578 0.000097 14 Atom -0.001254 0.000005 0.000003 15 Atom -0.001739 0.001537 -0.000777 16 Atom 0.652311 -0.235468 -0.272247 17 Atom 1.148969 -0.458830 -0.459695 18 Atom 0.124558 -0.008416 0.004608 19 Atom 0.316914 0.518127 0.115487 20 Atom 0.736412 0.710579 0.264804 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -0.745 -0.266 -0.248 0.9555 0.1747 -0.2378 1 C(13) Bbb -0.0017 -0.232 -0.083 -0.077 0.1089 0.5403 0.8344 Bcc 0.0073 0.977 0.349 0.326 -0.2743 0.8231 -0.4972 Baa -0.0041 -2.196 -0.783 -0.732 0.5529 0.5100 0.6590 2 H(1) Bbb -0.0037 -1.979 -0.706 -0.660 0.8173 -0.1776 -0.5482 Bcc 0.0078 4.174 1.490 1.392 -0.1625 0.8417 -0.5150 Baa -0.0020 -1.071 -0.382 -0.357 0.3612 0.3118 0.8788 3 H(1) Bbb -0.0017 -0.888 -0.317 -0.296 0.8694 0.2282 -0.4382 Bcc 0.0037 1.959 0.699 0.653 -0.3372 0.9224 -0.1886 Baa -0.0033 -1.761 -0.628 -0.587 0.0956 0.0898 0.9914 4 H(1) Bbb -0.0028 -1.498 -0.535 -0.500 0.9904 -0.1081 -0.0857 Bcc 0.0061 3.259 1.163 1.087 0.0995 0.9901 -0.0993 Baa -0.0108 -1.451 -0.518 -0.484 -0.4574 -0.0947 0.8842 5 C(13) Bbb 0.0036 0.481 0.172 0.160 0.8865 -0.1272 0.4449 Bcc 0.0072 0.970 0.346 0.323 0.0704 0.9873 0.1421 Baa -0.0073 -3.898 -1.391 -1.300 0.2594 -0.3432 0.9027 6 H(1) Bbb -0.0028 -1.484 -0.530 -0.495 0.8386 0.5436 -0.0343 Bcc 0.0101 5.381 1.920 1.795 -0.4789 0.7660 0.4289 Baa -0.0066 -0.890 -0.318 -0.297 -0.2211 0.1612 0.9618 7 C(13) Bbb -0.0032 -0.427 -0.152 -0.142 0.7803 0.6208 0.0753 Bcc 0.0098 1.317 0.470 0.439 -0.5850 0.7672 -0.2631 Baa -0.0075 -4.007 -1.430 -1.336 -0.1959 0.5517 0.8107 8 H(1) Bbb -0.0033 -1.736 -0.620 -0.579 0.9005 0.4285 -0.0741 Bcc 0.0108 5.743 2.049 1.916 -0.3883 0.7155 -0.5808 Baa -0.0042 -0.558 -0.199 -0.186 -0.2845 -0.3376 0.8973 9 C(13) Bbb -0.0030 -0.396 -0.141 -0.132 0.7286 0.5321 0.4312 Bcc 0.0071 0.954 0.341 0.318 -0.6230 0.7765 0.0946 Baa -0.0019 -1.022 -0.365 -0.341 0.0643 0.0942 0.9935 10 H(1) Bbb -0.0014 -0.761 -0.271 -0.254 0.7837 0.6115 -0.1088 Bcc 0.0033 1.782 0.636 0.595 -0.6178 0.7856 -0.0345 Baa -0.0033 -1.762 -0.629 -0.588 0.1013 -0.4368 0.8939 11 H(1) Bbb -0.0024 -1.275 -0.455 -0.425 0.7407 0.6329 0.2254 Bcc 0.0057 3.037 1.084 1.013 0.6642 -0.6392 -0.3876 Baa -0.0028 -0.371 -0.133 -0.124 0.4092 0.8902 0.2003 12 C(13) Bbb -0.0023 -0.306 -0.109 -0.102 -0.2780 -0.0874 0.9566 Bcc 0.0050 0.677 0.242 0.226 0.8691 -0.4471 0.2117 Baa -0.0032 -1.731 -0.618 -0.577 -0.1121 -0.3844 0.9163 13 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.1073 0.9121 0.3957 Bcc 0.0060 3.199 1.141 1.067 0.9879 -0.1426 0.0610 Baa -0.0011 -0.602 -0.215 -0.201 -0.1502 -0.3329 0.9309 14 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 0.3807 0.8495 0.3652 Bcc 0.0022 1.196 0.427 0.399 0.9124 -0.4093 0.0009 Baa -0.0017 -0.899 -0.321 -0.300 0.4220 0.9036 0.0738 15 H(1) Bbb -0.0016 -0.880 -0.314 -0.294 -0.3672 0.0960 0.9252 Bcc 0.0033 1.779 0.635 0.594 0.8289 -0.4176 0.3723 Baa -0.5091 36.839 13.145 12.288 -0.0337 0.3705 0.9282 16 O(17) Bbb -0.4432 32.072 11.444 10.698 0.7447 -0.6101 0.2706 Bcc 0.9523 -68.911 -24.589 -22.986 0.6665 0.7004 -0.2554 Baa -0.8312 60.145 21.461 20.062 -0.4983 0.7059 0.5034 17 O(17) Bbb -0.8221 59.485 21.226 19.842 0.5330 -0.2085 0.8200 Bcc 1.6533 -119.629 -42.687 -39.904 0.6838 0.6769 -0.2724 Baa -0.0966 -51.563 -18.399 -17.200 -0.4686 0.6562 -0.5915 18 H(1) Bbb -0.0786 -41.953 -14.970 -13.994 -0.3271 0.4931 0.8061 Bcc 0.1753 93.516 33.369 31.194 0.8206 0.5712 -0.0164 Baa -0.5165 37.373 13.336 12.466 -0.4585 0.3846 0.8011 19 O(17) Bbb -0.4533 32.800 11.704 10.941 -0.0432 0.8908 -0.4524 Bcc 0.9698 -70.173 -25.039 -23.407 0.8876 0.2421 0.3918 Baa -0.8351 60.426 21.562 20.156 -0.4050 0.8932 0.1952 20 O(17) Bbb -0.8295 60.025 21.418 20.022 -0.2219 -0.3032 0.9267 Bcc 1.6646 -120.452 -42.980 -40.178 0.8870 0.3320 0.3210 --------------------------------------------------------------------------------- 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 -0.000657957 -0.000553355 0.000605426 2 1 -0.001417524 0.000764035 0.003304150 3 1 0.002366662 -0.003010576 0.000884047 4 1 -0.003195220 -0.002264117 -0.001277280 5 6 0.004522406 -0.004250803 0.000189273 6 1 0.000060821 -0.000942390 -0.003268997 7 6 -0.000326356 -0.005851113 0.002858153 8 1 0.000240756 0.000885282 0.002751550 9 6 0.000906863 -0.000043292 -0.000669852 10 1 0.000346177 -0.003822229 0.000677892 11 1 0.000514735 -0.000037737 -0.003869390 12 6 0.000701522 0.000450664 0.000136993 13 1 0.000580063 0.003749264 -0.000669500 14 1 0.003761677 -0.001583098 -0.001227739 15 1 0.000501293 -0.000218865 0.004087122 16 8 -0.002742855 -0.005067436 -0.016648117 17 8 -0.010836217 0.006788151 0.014477584 18 1 -0.001437982 0.001362955 0.000783038 19 8 0.008594688 -0.002208050 -0.013863159 20 8 -0.002483553 0.015852709 0.010738807 ------------------------------------------------------------------- Cartesian Forces: Max 0.016648117 RMS 0.005102688 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019338609 RMS 0.003795938 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15879 0.00138 0.00196 0.00213 0.00289 Eigenvalues --- 0.00333 0.02137 0.03256 0.03441 0.03617 Eigenvalues --- 0.03766 0.04154 0.04382 0.04420 0.04494 Eigenvalues --- 0.04542 0.04683 0.05530 0.06504 0.07154 Eigenvalues --- 0.07340 0.08492 0.10546 0.11096 0.12131 Eigenvalues --- 0.12256 0.12969 0.13736 0.14106 0.15636 Eigenvalues --- 0.15946 0.17310 0.19532 0.20297 0.21351 Eigenvalues --- 0.22941 0.23544 0.24441 0.25591 0.27720 Eigenvalues --- 0.28597 0.29744 0.30567 0.32141 0.32725 Eigenvalues --- 0.32877 0.32999 0.33091 0.33145 0.33316 Eigenvalues --- 0.33390 0.33749 0.33882 0.39875 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.65069 -0.65036 0.24593 -0.24076 0.07459 R10 D46 D43 A32 A8 1 -0.07213 0.06390 0.05717 0.05271 0.03721 RFO step: Lambda0=3.962875225D-07 Lambda=-4.35646138D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02359651 RMS(Int)= 0.00014188 Iteration 2 RMS(Cart)= 0.00010961 RMS(Int)= 0.00002916 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06824 -0.00360 0.00000 -0.01027 -0.01027 2.05797 R2 2.07206 -0.00386 0.00000 -0.01154 -0.01154 2.06052 R3 2.06848 -0.00410 0.00000 -0.01182 -0.01182 2.05665 R4 2.87533 -0.00673 0.00000 -0.01827 -0.01827 2.85707 R5 2.07179 -0.00333 0.00000 -0.00928 -0.00928 2.06251 R6 2.91218 -0.00777 0.00000 -0.01935 -0.01937 2.89281 R7 2.76614 -0.01068 0.00000 -0.03546 -0.03546 2.73068 R8 2.06915 -0.00283 0.00000 -0.00693 -0.00693 2.06222 R9 2.88587 -0.00741 0.00000 -0.02177 -0.02177 2.86410 R10 2.76937 -0.01047 0.00000 -0.03636 -0.03637 2.73300 R11 2.07631 -0.00387 0.00000 -0.01172 -0.01172 2.06460 R12 2.07572 -0.00388 0.00000 -0.01103 -0.01103 2.06470 R13 2.89609 -0.00644 0.00000 -0.02026 -0.02026 2.87583 R14 2.06870 -0.00382 0.00000 -0.01070 -0.01070 2.05800 R15 2.07036 -0.00425 0.00000 -0.01248 -0.01248 2.05788 R16 2.07284 -0.00408 0.00000 -0.01180 -0.01180 2.06105 R17 2.61453 -0.01934 0.00000 -0.05376 -0.05375 2.56078 R18 2.28059 -0.00703 0.00000 -0.02971 -0.02968 2.25091 R19 2.24897 -0.00750 0.00000 -0.02775 -0.02773 2.22124 R20 2.61187 -0.01924 0.00000 -0.05223 -0.05224 2.55964 A1 1.89655 0.00061 0.00000 0.00018 0.00015 1.89670 A2 1.89562 0.00066 0.00000 0.00387 0.00387 1.89949 A3 1.92899 -0.00081 0.00000 -0.00469 -0.00471 1.92428 A4 1.88834 0.00063 0.00000 0.00309 0.00310 1.89144 A5 1.92825 -0.00079 0.00000 -0.00574 -0.00575 1.92250 A6 1.92515 -0.00023 0.00000 0.00356 0.00357 1.92871 A7 1.93749 0.00043 0.00000 -0.00117 -0.00130 1.93619 A8 1.99967 -0.00123 0.00000 -0.01111 -0.01109 1.98857 A9 1.94086 0.00056 0.00000 0.00945 0.00944 1.95030 A10 1.90491 0.00005 0.00000 -0.00276 -0.00279 1.90212 A11 1.75220 0.00025 0.00000 0.01256 0.01255 1.76475 A12 1.91263 0.00014 0.00000 -0.00410 -0.00414 1.90850 A13 1.94318 0.00044 0.00000 -0.00496 -0.00499 1.93819 A14 1.97760 -0.00155 0.00000 -0.00650 -0.00648 1.97112 A15 1.87202 0.00003 0.00000 -0.00230 -0.00233 1.86968 A16 1.93813 0.00037 0.00000 -0.00225 -0.00235 1.93579 A17 1.85538 0.00016 0.00000 0.00604 0.00604 1.86143 A18 1.87051 0.00065 0.00000 0.01157 0.01160 1.88211 A19 1.88395 0.00021 0.00000 -0.00072 -0.00071 1.88324 A20 1.88964 0.00026 0.00000 -0.00123 -0.00122 1.88842 A21 1.98113 -0.00151 0.00000 -0.00574 -0.00574 1.97539 A22 1.85802 -0.00010 0.00000 0.00133 0.00131 1.85934 A23 1.92101 0.00062 0.00000 0.00364 0.00364 1.92464 A24 1.92547 0.00059 0.00000 0.00300 0.00299 1.92846 A25 1.93850 -0.00057 0.00000 -0.00347 -0.00348 1.93502 A26 1.93023 -0.00014 0.00000 0.00361 0.00361 1.93384 A27 1.94102 -0.00063 0.00000 -0.00407 -0.00408 1.93695 A28 1.88523 0.00044 0.00000 0.00133 0.00133 1.88656 A29 1.88476 0.00049 0.00000 0.00021 0.00020 1.88496 A30 1.88194 0.00049 0.00000 0.00264 0.00264 1.88458 A31 1.94352 -0.00294 0.00000 -0.00132 -0.00135 1.94217 A32 1.79611 0.00075 0.00000 0.00866 0.00870 1.80480 A33 2.82499 0.00010 0.00000 -0.01438 -0.01438 2.81061 A34 1.92324 -0.00260 0.00000 0.00096 0.00094 1.92419 A35 1.76740 0.00007 0.00000 0.00836 0.00836 1.77576 D1 3.03015 0.00060 0.00000 0.01204 0.01202 3.04217 D2 -1.08558 0.00006 0.00000 -0.00123 -0.00120 -1.08679 D3 1.09507 -0.00026 0.00000 -0.00777 -0.00782 1.08725 D4 -1.15335 0.00032 0.00000 0.00547 0.00548 -1.14787 D5 1.01410 -0.00022 0.00000 -0.00780 -0.00775 1.00636 D6 -3.08843 -0.00054 0.00000 -0.01434 -0.01437 -3.10280 D7 0.93363 0.00044 0.00000 0.00794 0.00793 0.94156 D8 3.10108 -0.00009 0.00000 -0.00533 -0.00529 3.09579 D9 -1.00145 -0.00041 0.00000 -0.01187 -0.01191 -1.01337 D10 0.63079 0.00000 0.00000 -0.00563 -0.00560 0.62518 D11 -1.56872 0.00037 0.00000 0.00663 0.00663 -1.56209 D12 2.65383 0.00045 0.00000 -0.00238 -0.00238 2.65144 D13 2.81545 -0.00031 0.00000 -0.01770 -0.01766 2.79779 D14 0.61594 0.00007 0.00000 -0.00544 -0.00543 0.61051 D15 -1.44470 0.00014 0.00000 -0.01445 -0.01444 -1.45914 D16 -1.56465 0.00008 0.00000 -0.00640 -0.00641 -1.57106 D17 2.51902 0.00045 0.00000 0.00586 0.00582 2.52485 D18 0.45839 0.00053 0.00000 -0.00315 -0.00319 0.45520 D19 -1.18698 0.00150 0.00000 0.01413 0.01419 -1.17280 D20 3.04501 0.00064 0.00000 0.00491 0.00486 3.04987 D21 1.04172 0.00041 0.00000 0.00353 0.00355 1.04527 D22 0.88234 0.00009 0.00000 -0.00384 -0.00381 0.87853 D23 -1.12243 -0.00004 0.00000 -0.00439 -0.00436 -1.12678 D24 3.01664 0.00003 0.00000 -0.00348 -0.00345 3.01319 D25 -1.31985 0.00042 0.00000 0.00982 0.00981 -1.31004 D26 2.95857 0.00030 0.00000 0.00926 0.00926 2.96783 D27 0.81444 0.00037 0.00000 0.01017 0.01017 0.82461 D28 2.94385 -0.00035 0.00000 -0.00288 -0.00291 2.94094 D29 0.93909 -0.00047 0.00000 -0.00343 -0.00346 0.93563 D30 -1.20504 -0.00040 0.00000 -0.00252 -0.00256 -1.20759 D31 -1.62897 -0.00099 0.00000 0.00246 0.00249 -1.62648 D32 0.45144 -0.00038 0.00000 -0.00134 -0.00137 0.45007 D33 2.52521 0.00047 0.00000 0.00498 0.00501 2.53023 D34 1.02507 -0.00008 0.00000 -0.00375 -0.00375 1.02132 D35 3.11808 0.00000 0.00000 -0.00198 -0.00198 3.11610 D36 -1.07456 0.00011 0.00000 0.00106 0.00105 -1.07351 D37 3.13869 -0.00040 0.00000 -0.00597 -0.00598 3.13272 D38 -1.05148 -0.00032 0.00000 -0.00420 -0.00421 -1.05569 D39 1.03906 -0.00021 0.00000 -0.00116 -0.00118 1.03789 D40 -1.09920 0.00020 0.00000 -0.00035 -0.00034 -1.09954 D41 0.99381 0.00029 0.00000 0.00143 0.00143 0.99525 D42 3.08436 0.00039 0.00000 0.00446 0.00446 3.08882 D43 -1.30374 -0.00005 0.00000 -0.00484 -0.00474 -1.30847 D44 0.29960 0.00021 0.00000 -0.01642 -0.01640 0.28320 D45 -0.04006 0.00046 0.00000 0.02032 0.02030 -0.01975 D46 1.03786 0.00053 0.00000 -0.00098 -0.00106 1.03680 Item Value Threshold Converged? Maximum Force 0.019339 0.000450 NO RMS Force 0.003796 0.000300 NO Maximum Displacement 0.068371 0.001800 NO RMS Displacement 0.023587 0.001200 NO Predicted change in Energy=-2.214416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151791 2.008709 -0.536263 2 1 0 1.465073 1.581346 -1.487682 3 1 0 0.334512 2.706887 -0.719394 4 1 0 1.985670 2.561499 -0.107850 5 6 0 0.701463 0.915216 0.405705 6 1 0 0.480268 1.319407 1.395112 7 6 0 -0.512304 0.126826 -0.092888 8 1 0 -0.481765 0.004218 -1.176826 9 6 0 -1.830676 0.731988 0.346166 10 1 0 -1.812385 1.795116 0.095045 11 1 0 -1.888262 0.670793 1.435520 12 6 0 -3.039315 0.060647 -0.289793 13 1 0 -3.062162 -1.002069 -0.052866 14 1 0 -3.964430 0.507566 0.071193 15 1 0 -3.016929 0.163531 -1.375358 16 8 0 1.774807 -0.002092 0.713171 17 8 0 2.139213 -0.716486 -0.379150 18 1 0 1.256227 -1.506832 -0.499465 19 8 0 -0.422036 -1.199375 0.476901 20 8 0 0.213127 -2.035123 -0.379119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089028 0.000000 3 H 1.090382 1.770671 0.000000 4 H 1.088333 1.770779 1.766761 0.000000 5 C 1.511894 2.147496 2.147227 2.150156 0.000000 6 H 2.157844 3.057606 2.533275 2.463315 1.091432 7 C 2.550936 2.823313 2.786812 3.488227 1.530812 8 H 2.663983 2.524706 2.860065 3.710880 2.175856 9 C 3.362113 3.866053 3.118282 4.256493 2.539458 10 H 3.038175 3.645881 2.470588 3.879913 2.681448 11 H 3.862624 4.540822 3.705409 4.578657 2.797666 12 C 4.628289 4.902751 4.309276 5.615856 3.899670 13 H 5.201524 5.406347 5.073265 6.179211 4.248664 14 H 5.366391 5.750008 4.893153 6.297173 4.695598 15 H 4.635405 4.702249 4.258063 5.690590 4.190901 16 O 2.447969 2.728912 3.386038 2.700099 1.445011 17 O 2.902822 2.638814 3.884867 3.292775 2.312050 18 H 3.517284 3.249158 4.318953 4.151719 2.644506 19 O 3.714194 3.892708 4.154801 4.503682 2.395583 20 O 4.154319 3.984361 4.755752 4.934008 3.091751 6 7 8 9 10 6 H 0.000000 7 C 2.149789 0.000000 8 H 3.044683 1.091278 0.000000 9 C 2.604958 1.515617 2.160721 0.000000 10 H 2.678195 2.123375 2.568175 1.092537 0.000000 11 H 2.456067 2.127250 3.040873 1.092590 1.751209 12 C 4.100103 2.535535 2.707596 1.521826 2.159130 13 H 4.476014 2.788868 2.989039 2.163964 3.067257 14 H 4.708205 3.476933 3.733613 2.163073 2.507918 15 H 4.608897 2.814111 2.547911 2.166561 2.505011 16 O 1.971607 2.428421 2.943509 3.697712 4.059554 17 O 3.169379 2.797080 2.832883 4.287677 4.706180 18 H 3.489865 2.441689 2.400564 3.905941 4.546722 19 O 2.828697 1.446242 2.046220 2.394060 3.323532 20 O 3.804225 2.298304 2.297417 3.515690 4.358700 11 12 13 14 15 11 H 0.000000 12 C 2.161923 0.000000 13 H 2.528202 1.089046 0.000000 14 H 2.489681 1.088984 1.763088 0.000000 15 H 3.071195 1.090659 1.763422 1.763130 0.000000 16 O 3.793763 4.917891 4.998304 5.797477 5.229734 17 O 4.630132 5.237277 5.219418 6.241440 5.324721 18 H 4.286494 4.577405 4.370666 5.624830 4.670884 19 O 2.562479 3.004268 2.699972 3.953076 3.467253 20 O 3.876949 3.870221 3.449806 4.911215 4.032348 16 17 18 19 20 16 O 0.000000 17 O 1.355107 0.000000 18 H 2.000913 1.191128 0.000000 19 O 2.513052 2.743356 1.965805 0.000000 20 O 2.786603 2.334226 1.175429 1.354502 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 1.145199 2.011411 -0.535496 2 1 0 1.458948 1.586841 -1.488011 3 1 0 0.324512 2.706171 -0.716368 4 1 0 1.977237 2.567323 -0.107544 5 6 0 0.701228 0.914539 0.405560 6 1 0 0.479727 1.316295 1.395890 7 6 0 -0.509742 0.121421 -0.092338 8 1 0 -0.480305 0.000525 -1.176499 9 6 0 -1.830150 0.720011 0.349599 10 1 0 -1.817021 1.783574 0.099999 11 1 0 -1.885799 0.656978 1.438948 12 6 0 -3.036727 0.044164 -0.285503 13 1 0 -3.054436 -1.018986 -0.050090 14 1 0 -3.963291 0.486395 0.077538 15 1 0 -3.016458 0.148723 -1.370950 16 8 0 1.779152 0.001622 0.710059 17 8 0 2.145099 -0.709541 -0.383853 18 1 0 1.265493 -1.503675 -0.503979 19 8 0 -0.412645 -1.205185 0.475380 20 8 0 0.224962 -2.036826 -0.382819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2738161 1.3054954 0.9358037 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 519.7960618206 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 = 519.7840837300 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-avtz-16ooh-ts015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001148 -0.000530 -0.002217 Ang= -0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 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) = -497.833869970 A.U. after 19 cycles NFock= 19 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, 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 0.000058410 0.000072030 -0.000068543 2 1 -0.000002741 -0.000003352 -0.000006751 3 1 -0.000031630 -0.000026874 -0.000023783 4 1 0.000000992 0.000030757 0.000014365 5 6 -0.000091322 0.000320932 0.000159327 6 1 -0.000095604 0.000092367 -0.000049598 7 6 -0.000152146 0.000201082 -0.000068498 8 1 -0.000006938 0.000114712 -0.000012493 9 6 -0.000073504 0.000129466 0.000053615 10 1 0.000025478 0.000008100 -0.000026366 11 1 0.000012341 -0.000008898 0.000013031 12 6 -0.000080450 -0.000018731 -0.000010590 13 1 0.000013860 -0.000017769 -0.000015511 14 1 -0.000026471 -0.000005497 0.000013735 15 1 0.000009717 -0.000007573 -0.000018865 16 8 -0.000149266 0.000510826 0.001180992 17 8 0.000746773 -0.000813094 -0.001008220 18 1 -0.000086614 0.000105230 -0.000410062 19 8 -0.000687485 0.000519647 0.000940337 20 8 0.000616598 -0.001203360 -0.000656122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203360 RMS 0.000371414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570907 RMS 0.000238152 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.15879 0.00107 0.00195 0.00211 0.00289 Eigenvalues --- 0.00323 0.02137 0.03255 0.03441 0.03617 Eigenvalues --- 0.03764 0.04116 0.04380 0.04402 0.04494 Eigenvalues --- 0.04541 0.04683 0.05530 0.06504 0.07148 Eigenvalues --- 0.07340 0.08504 0.10545 0.11095 0.12131 Eigenvalues --- 0.12254 0.12970 0.13736 0.14107 0.15636 Eigenvalues --- 0.15946 0.17309 0.19531 0.20354 0.21371 Eigenvalues --- 0.22965 0.23544 0.24448 0.25592 0.27926 Eigenvalues --- 0.28718 0.29766 0.30574 0.32143 0.32725 Eigenvalues --- 0.32874 0.32999 0.33094 0.33141 0.33329 Eigenvalues --- 0.33395 0.33745 0.33885 0.41858 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.65063 -0.65031 0.24615 -0.24122 0.07444 R10 D46 D43 A32 A8 1 -0.07211 0.06368 0.05718 0.05205 0.03719 RFO step: Lambda0=2.442320929D-10 Lambda=-3.06912924D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00775349 RMS(Int)= 0.00009698 Iteration 2 RMS(Cart)= 0.00009471 RMS(Int)= 0.00004732 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05797 0.00001 0.00000 -0.00008 -0.00008 2.05788 R2 2.06052 0.00001 0.00000 0.00009 0.00009 2.06061 R3 2.05665 0.00002 0.00000 -0.00006 -0.00006 2.05659 R4 2.85707 0.00011 0.00000 0.00033 0.00033 2.85739 R5 2.06251 0.00001 0.00000 -0.00006 -0.00006 2.06245 R6 2.89281 0.00020 0.00000 0.00159 0.00162 2.89444 R7 2.73068 0.00051 0.00000 0.00051 0.00051 2.73119 R8 2.06222 0.00000 0.00000 0.00012 0.00012 2.06234 R9 2.86410 0.00014 0.00000 0.00047 0.00047 2.86457 R10 2.73300 0.00048 0.00000 0.00055 0.00057 2.73357 R11 2.06460 0.00001 0.00000 0.00002 0.00002 2.06462 R12 2.06470 0.00001 0.00000 -0.00003 -0.00003 2.06467 R13 2.87583 0.00010 0.00000 0.00022 0.00022 2.87605 R14 2.05800 0.00001 0.00000 -0.00001 -0.00001 2.05799 R15 2.05788 0.00003 0.00000 -0.00001 -0.00001 2.05787 R16 2.06105 0.00002 0.00000 0.00001 0.00001 2.06106 R17 2.56078 0.00157 0.00000 0.00456 0.00455 2.56533 R18 2.25091 0.00026 0.00000 0.00062 0.00059 2.25149 R19 2.22124 0.00025 0.00000 -0.00020 -0.00023 2.22100 R20 2.55964 0.00154 0.00000 0.00420 0.00420 2.56384 A1 1.89670 0.00000 0.00000 -0.00049 -0.00050 1.89620 A2 1.89949 0.00000 0.00000 0.00053 0.00053 1.90002 A3 1.92428 0.00000 0.00000 -0.00037 -0.00037 1.92392 A4 1.89144 0.00001 0.00000 0.00036 0.00036 1.89180 A5 1.92250 -0.00003 0.00000 -0.00100 -0.00100 1.92150 A6 1.92871 0.00002 0.00000 0.00097 0.00097 1.92968 A7 1.93619 -0.00001 0.00000 -0.00056 -0.00057 1.93562 A8 1.98857 -0.00003 0.00000 -0.00134 -0.00137 1.98721 A9 1.95030 0.00003 0.00000 0.00107 0.00108 1.95138 A10 1.90212 -0.00001 0.00000 -0.00053 -0.00051 1.90161 A11 1.76475 0.00005 0.00000 0.00101 0.00101 1.76576 A12 1.90850 -0.00002 0.00000 0.00061 0.00061 1.90911 A13 1.93819 -0.00004 0.00000 -0.00066 -0.00069 1.93750 A14 1.97112 0.00001 0.00000 -0.00085 -0.00083 1.97028 A15 1.86968 -0.00001 0.00000 0.00175 0.00177 1.87146 A16 1.93579 -0.00001 0.00000 -0.00093 -0.00092 1.93487 A17 1.86143 0.00001 0.00000 0.00128 0.00127 1.86270 A18 1.88211 0.00004 0.00000 -0.00034 -0.00035 1.88175 A19 1.88324 -0.00002 0.00000 -0.00078 -0.00078 1.88246 A20 1.88842 -0.00001 0.00000 -0.00021 -0.00021 1.88821 A21 1.97539 0.00001 0.00000 0.00006 0.00006 1.97545 A22 1.85934 0.00001 0.00000 0.00033 0.00033 1.85967 A23 1.92464 0.00001 0.00000 0.00029 0.00029 1.92493 A24 1.92846 0.00000 0.00000 0.00030 0.00030 1.92876 A25 1.93502 -0.00001 0.00000 -0.00022 -0.00022 1.93480 A26 1.93384 0.00002 0.00000 0.00025 0.00025 1.93409 A27 1.93695 -0.00001 0.00000 -0.00017 -0.00017 1.93678 A28 1.88656 0.00000 0.00000 0.00011 0.00011 1.88667 A29 1.88496 -0.00001 0.00000 -0.00019 -0.00019 1.88477 A30 1.88458 0.00000 0.00000 0.00022 0.00022 1.88481 A31 1.94217 0.00023 0.00000 0.00035 0.00028 1.94245 A32 1.80480 -0.00003 0.00000 0.00077 0.00051 1.80531 A33 2.81061 -0.00008 0.00000 0.00290 0.00264 2.81325 A34 1.92419 0.00021 0.00000 0.00053 0.00046 1.92465 A35 1.77576 0.00002 0.00000 0.00045 0.00022 1.77598 D1 3.04217 0.00004 0.00000 -0.00665 -0.00665 3.03552 D2 -1.08679 -0.00001 0.00000 -0.00881 -0.00880 -1.09558 D3 1.08725 -0.00003 0.00000 -0.00816 -0.00817 1.07908 D4 -1.14787 0.00001 0.00000 -0.00813 -0.00813 -1.15600 D5 1.00636 -0.00003 0.00000 -0.01029 -0.01028 0.99608 D6 -3.10280 -0.00005 0.00000 -0.00964 -0.00965 -3.11245 D7 0.94156 0.00002 0.00000 -0.00769 -0.00770 0.93386 D8 3.09579 -0.00002 0.00000 -0.00985 -0.00984 3.08594 D9 -1.01337 -0.00005 0.00000 -0.00921 -0.00922 -1.02258 D10 0.62518 -0.00002 0.00000 -0.01131 -0.01131 0.61387 D11 -1.56209 0.00002 0.00000 -0.00890 -0.00890 -1.57099 D12 2.65144 -0.00004 0.00000 -0.00911 -0.00913 2.64232 D13 2.79779 -0.00007 0.00000 -0.01343 -0.01343 2.78435 D14 0.61051 -0.00003 0.00000 -0.01102 -0.01102 0.59949 D15 -1.45914 -0.00008 0.00000 -0.01124 -0.01125 -1.47039 D16 -1.57106 -0.00003 0.00000 -0.01222 -0.01221 -1.58327 D17 2.52485 0.00001 0.00000 -0.00980 -0.00979 2.51506 D18 0.45520 -0.00004 0.00000 -0.01002 -0.01002 0.44518 D19 -1.17280 0.00000 0.00000 0.00875 0.00872 -1.16408 D20 3.04987 -0.00003 0.00000 0.00838 0.00834 3.05821 D21 1.04527 -0.00003 0.00000 0.00827 0.00820 1.05347 D22 0.87853 -0.00003 0.00000 -0.00088 -0.00089 0.87764 D23 -1.12678 -0.00002 0.00000 -0.00076 -0.00078 -1.12756 D24 3.01319 -0.00002 0.00000 -0.00103 -0.00104 3.01214 D25 -1.31004 0.00003 0.00000 0.00139 0.00139 -1.30865 D26 2.96783 0.00003 0.00000 0.00151 0.00151 2.96933 D27 0.82461 0.00003 0.00000 0.00124 0.00124 0.82585 D28 2.94094 0.00000 0.00000 0.00056 0.00057 2.94151 D29 0.93563 0.00000 0.00000 0.00067 0.00069 0.93631 D30 -1.20759 0.00000 0.00000 0.00041 0.00042 -1.20717 D31 -1.62648 0.00006 0.00000 0.00650 0.00656 -1.61991 D32 0.45007 0.00001 0.00000 0.00729 0.00733 0.45740 D33 2.53023 0.00003 0.00000 0.00671 0.00675 2.53697 D34 1.02132 -0.00001 0.00000 -0.00317 -0.00317 1.01815 D35 3.11610 -0.00001 0.00000 -0.00301 -0.00301 3.11309 D36 -1.07351 0.00000 0.00000 -0.00267 -0.00267 -1.07618 D37 3.13272 -0.00002 0.00000 -0.00393 -0.00393 3.12879 D38 -1.05569 -0.00002 0.00000 -0.00377 -0.00377 -1.05945 D39 1.03789 -0.00001 0.00000 -0.00343 -0.00343 1.03446 D40 -1.09954 0.00000 0.00000 -0.00316 -0.00316 -1.10269 D41 0.99525 0.00000 0.00000 -0.00300 -0.00300 0.99225 D42 3.08882 0.00001 0.00000 -0.00266 -0.00266 3.08616 D43 -1.30847 -0.00002 0.00000 0.01284 0.01287 -1.29560 D44 0.28320 -0.00010 0.00000 -0.07615 -0.07615 0.20705 D45 -0.01975 0.00004 0.00000 0.07064 0.07065 0.05090 D46 1.03680 -0.00006 0.00000 -0.00927 -0.00922 1.02758 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.031001 0.001800 NO RMS Displacement 0.007794 0.001200 NO Predicted change in Energy=-1.555278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154646 2.004187 -0.539565 2 1 0 1.478158 1.570707 -1.484722 3 1 0 0.335053 2.696136 -0.735799 4 1 0 1.981656 2.564936 -0.108270 5 6 0 0.700329 0.915749 0.406608 6 1 0 0.475137 1.325919 1.392610 7 6 0 -0.513883 0.127264 -0.093382 8 1 0 -0.484968 0.010445 -1.178069 9 6 0 -1.831968 0.730844 0.349559 10 1 0 -1.813191 1.794839 0.102121 11 1 0 -1.888037 0.665531 1.438737 12 6 0 -3.041474 0.062046 -0.287707 13 1 0 -3.062200 -1.002172 -0.057448 14 1 0 -3.966363 0.505404 0.078204 15 1 0 -3.021548 0.171604 -1.372673 16 8 0 1.771089 -0.001971 0.722999 17 8 0 2.146588 -0.716524 -0.368450 18 1 0 1.257742 -1.497702 -0.507169 19 8 0 -0.423740 -1.201594 0.470970 20 8 0 0.218862 -2.033878 -0.386395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088984 0.000000 3 H 1.090428 1.770357 0.000000 4 H 1.088302 1.771051 1.767005 0.000000 5 C 1.512066 2.147351 2.146695 2.150980 0.000000 6 H 2.157564 3.056961 2.535201 2.461180 1.091399 7 C 2.550668 2.826230 2.780736 3.488579 1.531669 8 H 2.659140 2.526325 2.842705 3.708656 2.176168 9 C 3.366275 3.876453 3.120313 4.256434 2.539680 10 H 3.043623 3.660776 2.475762 3.877909 2.680167 11 H 3.868281 4.549420 3.714040 4.579902 2.797774 12 C 4.630633 4.912837 4.305827 5.615023 3.900253 13 H 5.201194 5.410330 5.067443 6.177972 4.248576 14 H 5.371472 5.763715 4.895313 6.297251 4.696195 15 H 4.636056 4.713533 4.248016 5.688480 4.191892 16 O 2.449232 2.726381 3.386749 2.706355 1.445282 17 O 2.900947 2.631404 3.881089 3.295888 2.314453 18 H 3.503555 3.227898 4.300221 4.145865 2.640159 19 O 3.713423 3.889421 4.150224 4.506462 2.398086 20 O 4.147905 3.973056 4.744324 4.932939 3.092080 6 7 8 9 10 6 H 0.000000 7 C 2.150142 0.000000 8 H 3.043134 1.091342 0.000000 9 C 2.600924 1.515868 2.160331 0.000000 10 H 2.668650 2.123023 2.566539 1.092549 0.000000 11 H 2.454146 2.127304 3.040627 1.092575 1.751422 12 C 4.097242 2.535888 2.707605 1.521940 2.159448 13 H 4.476096 2.787622 2.987191 2.163902 3.067370 14 H 4.704023 3.477362 3.734075 2.163353 2.509853 15 H 4.605002 2.815481 2.549133 2.166548 2.504004 16 O 1.972604 2.429872 2.950256 3.695741 4.057225 17 O 3.172799 2.804594 2.847640 4.294103 4.712560 18 H 3.492058 2.439342 2.400344 3.904703 4.543422 19 O 2.836499 1.446542 2.047466 2.394194 3.323437 20 O 3.810351 2.300718 2.302472 3.520116 4.361990 11 12 13 14 15 11 H 0.000000 12 C 2.162226 0.000000 13 H 2.529518 1.089040 0.000000 14 H 2.489202 1.088980 1.763150 0.000000 15 H 3.071292 1.090665 1.763298 1.763276 0.000000 16 O 3.787750 4.917966 4.997018 5.795822 5.233674 17 O 4.631868 5.246777 5.225877 6.249862 5.339181 18 H 4.285097 4.578671 4.371464 5.625510 4.674184 19 O 2.562596 3.004149 2.698235 3.951998 3.468905 20 O 3.880327 3.877167 3.455140 4.917307 4.041924 16 17 18 19 20 16 O 0.000000 17 O 1.357515 0.000000 18 H 2.003509 1.191440 0.000000 19 O 2.513939 2.747089 1.967693 0.000000 20 O 2.787259 2.334923 1.175305 1.356727 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 1.144428 2.008290 -0.542326 2 1 0 1.468587 1.577127 -1.488320 3 1 0 0.320360 2.695458 -0.736605 4 1 0 1.968977 2.573744 -0.112463 5 6 0 0.698477 0.916787 0.404297 6 1 0 0.472857 1.325206 1.390928 7 6 0 -0.512057 0.121338 -0.093578 8 1 0 -0.484647 0.005146 -1.178370 9 6 0 -1.832792 0.716921 0.352286 10 1 0 -1.820812 1.781112 0.105268 11 1 0 -1.886269 0.650822 1.441547 12 6 0 -3.039605 0.041242 -0.282821 13 1 0 -3.053568 -1.023176 -0.052978 14 1 0 -3.966360 0.478965 0.085149 15 1 0 -3.022524 0.151369 -1.367778 16 8 0 1.775288 0.005289 0.718128 17 8 0 2.152798 -0.706573 -0.374384 18 1 0 1.268312 -1.492940 -0.511642 19 8 0 -0.412909 -1.207199 0.470020 20 8 0 0.232871 -2.035306 -0.388999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2753163 1.3024581 0.9351090 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 519.5395091231 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 = 519.5275292969 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-avtz-16ooh-ts015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 0.000375 -0.000809 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.833879783 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, 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 -0.000007470 -0.000007060 -0.000000134 2 1 0.000011708 -0.000004729 -0.000012743 3 1 -0.000003811 0.000020988 0.000005834 4 1 0.000017518 0.000004440 0.000002605 5 6 -0.000099161 -0.000012392 -0.000020370 6 1 0.000038315 -0.000036778 0.000036924 7 6 0.000062086 0.000066997 -0.000050476 8 1 0.000005273 -0.000062689 -0.000005909 9 6 0.000009350 -0.000034562 0.000005687 10 1 -0.000007457 0.000019458 0.000005977 11 1 -0.000006504 0.000002030 0.000015736 12 6 0.000010973 -0.000011186 -0.000008907 13 1 -0.000007170 -0.000014561 0.000009708 14 1 -0.000013463 0.000009850 0.000002799 15 1 -0.000006463 0.000002178 -0.000016284 16 8 0.000112860 -0.000102955 -0.000187330 17 8 -0.000107236 0.000211864 0.000090769 18 1 0.000103052 -0.000115733 0.000212051 19 8 0.000083494 -0.000146506 -0.000099086 20 8 -0.000195896 0.000211347 0.000013147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212051 RMS 0.000076112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253616 RMS 0.000037500 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.15879 0.00150 0.00195 0.00211 0.00289 Eigenvalues --- 0.00331 0.02137 0.03255 0.03441 0.03617 Eigenvalues --- 0.03765 0.04132 0.04381 0.04407 0.04494 Eigenvalues --- 0.04541 0.04683 0.05529 0.06504 0.07149 Eigenvalues --- 0.07339 0.08492 0.10545 0.11093 0.12131 Eigenvalues --- 0.12254 0.12969 0.13736 0.14107 0.15636 Eigenvalues --- 0.15946 0.17309 0.19531 0.20361 0.21371 Eigenvalues --- 0.22964 0.23543 0.24448 0.25596 0.27917 Eigenvalues --- 0.28709 0.29765 0.30586 0.32143 0.32725 Eigenvalues --- 0.32875 0.33000 0.33093 0.33143 0.33333 Eigenvalues --- 0.33394 0.33750 0.33889 0.41751 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.65059 -0.65035 0.24619 -0.24135 0.07496 R10 D46 D43 A32 A8 1 -0.07260 0.06178 0.05609 0.05165 0.03684 RFO step: Lambda0=2.823548201D-10 Lambda=-3.75715012D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254154 RMS(Int)= 0.00001607 Iteration 2 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 0.00002 0.00000 0.00006 0.00006 2.05794 R2 2.06061 0.00001 0.00000 0.00001 0.00001 2.06062 R3 2.05659 0.00002 0.00000 0.00006 0.00006 2.05665 R4 2.85739 0.00002 0.00000 0.00002 0.00002 2.85741 R5 2.06245 0.00001 0.00000 0.00003 0.00003 2.06248 R6 2.89444 -0.00001 0.00000 -0.00044 -0.00044 2.89400 R7 2.73119 0.00000 0.00000 0.00038 0.00038 2.73156 R8 2.06234 0.00001 0.00000 -0.00004 -0.00004 2.06230 R9 2.86457 0.00002 0.00000 0.00001 0.00001 2.86459 R10 2.73357 -0.00001 0.00000 0.00030 0.00031 2.73387 R11 2.06462 0.00002 0.00000 0.00004 0.00004 2.06466 R12 2.06467 0.00002 0.00000 0.00005 0.00005 2.06471 R13 2.87605 0.00002 0.00000 0.00007 0.00007 2.87612 R14 2.05799 0.00002 0.00000 0.00004 0.00004 2.05803 R15 2.05787 0.00002 0.00000 0.00005 0.00005 2.05793 R16 2.06106 0.00002 0.00000 0.00004 0.00004 2.06110 R17 2.56533 -0.00025 0.00000 -0.00057 -0.00057 2.56476 R18 2.25149 0.00002 0.00000 0.00017 0.00017 2.25166 R19 2.22100 0.00004 0.00000 0.00053 0.00052 2.22152 R20 2.56384 -0.00023 0.00000 -0.00045 -0.00045 2.56340 A1 1.89620 0.00000 0.00000 0.00016 0.00016 1.89636 A2 1.90002 -0.00001 0.00000 -0.00015 -0.00015 1.89987 A3 1.92392 0.00000 0.00000 0.00003 0.00003 1.92395 A4 1.89180 -0.00001 0.00000 -0.00009 -0.00009 1.89172 A5 1.92150 0.00001 0.00000 0.00032 0.00032 1.92182 A6 1.92968 0.00000 0.00000 -0.00028 -0.00028 1.92941 A7 1.93562 0.00001 0.00000 0.00032 0.00032 1.93594 A8 1.98721 0.00001 0.00000 0.00039 0.00039 1.98760 A9 1.95138 -0.00003 0.00000 -0.00054 -0.00054 1.95084 A10 1.90161 0.00001 0.00000 0.00022 0.00022 1.90183 A11 1.76576 -0.00002 0.00000 -0.00040 -0.00040 1.76536 A12 1.90911 0.00002 0.00000 -0.00007 -0.00007 1.90904 A13 1.93750 0.00001 0.00000 0.00024 0.00023 1.93774 A14 1.97028 0.00001 0.00000 0.00026 0.00026 1.97054 A15 1.87146 0.00001 0.00000 -0.00047 -0.00046 1.87099 A16 1.93487 0.00001 0.00000 0.00040 0.00041 1.93527 A17 1.86270 -0.00001 0.00000 -0.00049 -0.00049 1.86221 A18 1.88175 -0.00003 0.00000 -0.00003 -0.00003 1.88172 A19 1.88246 0.00000 0.00000 0.00023 0.00023 1.88269 A20 1.88821 0.00000 0.00000 0.00004 0.00004 1.88825 A21 1.97545 0.00001 0.00000 -0.00001 -0.00001 1.97544 A22 1.85967 0.00000 0.00000 -0.00008 -0.00008 1.85959 A23 1.92493 0.00000 0.00000 -0.00007 -0.00007 1.92486 A24 1.92876 0.00000 0.00000 -0.00010 -0.00010 1.92866 A25 1.93480 0.00000 0.00000 0.00005 0.00005 1.93485 A26 1.93409 -0.00001 0.00000 -0.00010 -0.00010 1.93400 A27 1.93678 0.00001 0.00000 0.00006 0.00006 1.93684 A28 1.88667 0.00000 0.00000 -0.00002 -0.00002 1.88664 A29 1.88477 0.00000 0.00000 0.00006 0.00006 1.88483 A30 1.88481 0.00000 0.00000 -0.00006 -0.00006 1.88475 A31 1.94245 -0.00002 0.00000 -0.00003 -0.00004 1.94241 A32 1.80531 -0.00001 0.00000 -0.00033 -0.00037 1.80494 A33 2.81325 0.00003 0.00000 -0.00051 -0.00055 2.81270 A34 1.92465 -0.00004 0.00000 -0.00017 -0.00018 1.92447 A35 1.77598 0.00000 0.00000 -0.00005 -0.00008 1.77589 D1 3.03552 -0.00002 0.00000 0.00135 0.00135 3.03687 D2 -1.09558 0.00000 0.00000 0.00218 0.00218 -1.09340 D3 1.07908 0.00001 0.00000 0.00196 0.00196 1.08103 D4 -1.15600 -0.00001 0.00000 0.00177 0.00177 -1.15423 D5 0.99608 0.00001 0.00000 0.00260 0.00261 0.99869 D6 -3.11245 0.00002 0.00000 0.00238 0.00238 -3.11007 D7 0.93386 -0.00001 0.00000 0.00169 0.00169 0.93556 D8 3.08594 0.00001 0.00000 0.00253 0.00253 3.08847 D9 -1.02258 0.00002 0.00000 0.00230 0.00230 -1.02028 D10 0.61387 0.00001 0.00000 0.00388 0.00388 0.61775 D11 -1.57099 -0.00002 0.00000 0.00296 0.00296 -1.56803 D12 2.64232 0.00001 0.00000 0.00315 0.00315 2.64547 D13 2.78435 0.00003 0.00000 0.00475 0.00475 2.78911 D14 0.59949 0.00001 0.00000 0.00383 0.00383 0.60332 D15 -1.47039 0.00003 0.00000 0.00402 0.00402 -1.46637 D16 -1.58327 0.00002 0.00000 0.00436 0.00436 -1.57891 D17 2.51506 0.00000 0.00000 0.00344 0.00344 2.51849 D18 0.44518 0.00002 0.00000 0.00363 0.00363 0.44880 D19 -1.16408 -0.00001 0.00000 -0.00309 -0.00310 -1.16718 D20 3.05821 0.00000 0.00000 -0.00301 -0.00301 3.05520 D21 1.05347 0.00000 0.00000 -0.00303 -0.00304 1.05043 D22 0.87764 0.00001 0.00000 0.00025 0.00025 0.87789 D23 -1.12756 0.00001 0.00000 0.00021 0.00021 -1.12735 D24 3.01214 0.00001 0.00000 0.00031 0.00031 3.01245 D25 -1.30865 -0.00002 0.00000 -0.00058 -0.00058 -1.30923 D26 2.96933 -0.00002 0.00000 -0.00062 -0.00062 2.96871 D27 0.82585 -0.00002 0.00000 -0.00052 -0.00052 0.82533 D28 2.94151 0.00001 0.00000 -0.00020 -0.00019 2.94132 D29 0.93631 0.00001 0.00000 -0.00024 -0.00023 0.93608 D30 -1.20717 0.00001 0.00000 -0.00013 -0.00013 -1.20730 D31 -1.61991 0.00000 0.00000 -0.00221 -0.00220 -1.62212 D32 0.45740 0.00001 0.00000 -0.00243 -0.00243 0.45497 D33 2.53697 0.00000 0.00000 -0.00224 -0.00223 2.53474 D34 1.01815 0.00001 0.00000 0.00087 0.00087 1.01902 D35 3.11309 0.00000 0.00000 0.00081 0.00081 3.11390 D36 -1.07618 0.00000 0.00000 0.00071 0.00071 -1.07547 D37 3.12879 0.00001 0.00000 0.00110 0.00110 3.12990 D38 -1.05945 0.00001 0.00000 0.00104 0.00104 -1.05841 D39 1.03446 0.00000 0.00000 0.00095 0.00095 1.03541 D40 -1.10269 0.00000 0.00000 0.00090 0.00090 -1.10180 D41 0.99225 0.00000 0.00000 0.00084 0.00084 0.99309 D42 3.08616 -0.00001 0.00000 0.00074 0.00074 3.08690 D43 -1.29560 0.00002 0.00000 -0.00488 -0.00488 -1.30048 D44 0.20705 0.00005 0.00000 0.03054 0.03054 0.23759 D45 0.05090 -0.00005 0.00000 -0.02866 -0.02866 0.02224 D46 1.02758 0.00001 0.00000 0.00367 0.00367 1.03125 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009111 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-1.878405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153643 2.005874 -0.538481 2 1 0 1.474431 1.574269 -1.485459 3 1 0 0.334506 2.699420 -0.730978 4 1 0 1.982463 2.564535 -0.107870 5 6 0 0.700715 0.915689 0.406362 6 1 0 0.476953 1.323719 1.393596 7 6 0 -0.513380 0.127210 -0.093211 8 1 0 -0.483860 0.008399 -1.177643 9 6 0 -1.831636 0.731339 0.348495 10 1 0 -1.812969 1.795086 0.099899 11 1 0 -1.888196 0.667295 1.437747 12 6 0 -3.040923 0.061724 -0.288419 13 1 0 -3.062254 -1.002066 -0.056150 14 1 0 -3.965904 0.506152 0.076046 15 1 0 -3.020270 0.169288 -1.373590 16 8 0 1.772758 -0.001915 0.719640 17 8 0 2.144534 -0.716773 -0.372506 18 1 0 1.257743 -1.501630 -0.504192 19 8 0 -0.423398 -1.201024 0.473048 20 8 0 0.216931 -2.034821 -0.384174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089016 0.000000 3 H 1.090433 1.770490 0.000000 4 H 1.088334 1.771010 1.766980 0.000000 5 C 1.512077 2.147406 2.146939 2.150815 0.000000 6 H 2.157815 3.057237 2.535085 2.461826 1.091416 7 C 2.550805 2.825549 2.782431 3.488553 1.531437 8 H 2.660799 2.526184 2.847951 3.709582 2.176113 9 C 3.364975 3.873500 3.119419 4.256317 2.539712 10 H 3.041833 3.656381 2.473828 3.878212 2.680647 11 H 3.866531 4.546978 3.711241 4.579352 2.797842 12 C 4.629971 4.910105 4.306602 5.615254 3.900236 13 H 5.201359 5.409431 5.068961 6.178389 4.248722 14 H 5.369969 5.759898 4.894409 6.297129 4.696186 15 H 4.635947 4.710501 4.250769 5.689165 4.191787 16 O 2.448957 2.726870 3.386749 2.704702 1.445481 17 O 2.902107 2.633739 3.882664 3.295950 2.314342 18 H 3.509216 3.235892 4.307275 4.149215 2.642502 19 O 3.714088 3.890985 4.151814 4.506115 2.397614 20 O 4.150718 3.977395 4.748382 4.934321 3.092653 6 7 8 9 10 6 H 0.000000 7 C 2.150113 0.000000 8 H 3.043764 1.091320 0.000000 9 C 2.602447 1.515875 2.160611 0.000000 10 H 2.671999 2.123213 2.567274 1.092568 0.000000 11 H 2.454948 2.127357 3.040818 1.092598 1.751403 12 C 4.098445 2.535916 2.707792 1.521979 2.159446 13 H 4.476273 2.788082 2.987792 2.163990 3.067430 14 H 4.705670 3.477380 3.734183 2.163339 2.509392 15 H 4.606581 2.815251 2.549049 2.166640 2.504390 16 O 1.972469 2.429779 2.948240 3.696900 4.058415 17 O 3.172310 2.802645 2.842987 4.292645 4.711097 18 H 3.491966 2.441086 2.401439 3.906084 4.545606 19 O 2.834143 1.446704 2.047228 2.394301 3.323677 20 O 3.808920 2.300520 2.301185 3.519244 4.361538 11 12 13 14 15 11 H 0.000000 12 C 2.162208 0.000000 13 H 2.529211 1.089060 0.000000 14 H 2.489391 1.089009 1.763173 0.000000 15 H 3.071355 1.090685 1.763372 1.763278 0.000000 16 O 3.790265 4.918512 4.997950 5.796947 5.232976 17 O 4.632016 5.244244 5.224185 6.247735 5.335022 18 H 4.286292 4.579210 4.371806 5.626220 4.674314 19 O 2.562595 3.004297 2.698740 3.952393 3.468655 20 O 3.879741 3.875343 3.453584 4.915736 4.039370 16 17 18 19 20 16 O 0.000000 17 O 1.357211 0.000000 18 H 2.003035 1.191527 0.000000 19 O 2.514314 2.746586 1.967638 0.000000 20 O 2.787779 2.335174 1.175580 1.356491 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 1.144402 2.009634 -0.540111 2 1 0 1.465875 1.580462 -1.487963 3 1 0 0.321079 2.698747 -0.730655 4 1 0 1.970881 2.572599 -0.110608 5 6 0 0.699244 0.916306 0.404794 6 1 0 0.474999 1.322415 1.392709 7 6 0 -0.511351 0.121432 -0.093137 8 1 0 -0.483128 0.003524 -1.177702 9 6 0 -1.832145 0.717926 0.351358 10 1 0 -1.819836 1.781929 0.103462 11 1 0 -1.886383 0.652828 1.440666 12 6 0 -3.038840 0.042034 -0.283840 13 1 0 -3.053841 -1.022016 -0.052267 14 1 0 -3.965616 0.481067 0.082596 15 1 0 -3.020741 0.150448 -1.368972 16 8 0 1.776932 0.004461 0.715508 17 8 0 2.150702 -0.707578 -0.377798 18 1 0 1.268050 -1.497260 -0.508429 19 8 0 -0.412970 -1.206666 0.472043 20 8 0 0.230435 -2.036309 -0.386905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2740607 1.3031866 0.9350988 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 519.5486444871 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 = 519.5366653372 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000120 0.000221 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.833881603 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, 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 -0.000001182 0.000000904 0.000000250 2 1 0.000000640 0.000000101 -0.000000381 3 1 -0.000001546 0.000000898 -0.000000782 4 1 -0.000000373 0.000001933 0.000000536 5 6 0.000005827 -0.000006412 -0.000002950 6 1 0.000001569 0.000000046 0.000001518 7 6 0.000003967 -0.000006554 -0.000002447 8 1 0.000000755 -0.000001463 -0.000000691 9 6 -0.000000597 -0.000003159 -0.000000030 10 1 -0.000000421 0.000000479 -0.000000437 11 1 -0.000000616 -0.000000353 0.000000861 12 6 0.000000735 -0.000001283 -0.000000422 13 1 0.000000468 -0.000002239 0.000000077 14 1 -0.000001026 -0.000001257 -0.000000098 15 1 -0.000000037 -0.000001185 -0.000001422 16 8 0.000007317 -0.000023994 -0.000039038 17 8 -0.000016157 0.000027592 0.000044490 18 1 -0.000006924 0.000009708 -0.000003657 19 8 0.000026850 -0.000025569 -0.000029882 20 8 -0.000019249 0.000031807 0.000034504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044490 RMS 0.000013130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055109 RMS 0.000008078 Search for a saddle point. Step number 4 out of a maximum of 111 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 --- -0.15879 0.00159 0.00195 0.00211 0.00289 Eigenvalues --- 0.00330 0.02138 0.03255 0.03441 0.03617 Eigenvalues --- 0.03765 0.04126 0.04380 0.04405 0.04494 Eigenvalues --- 0.04541 0.04683 0.05530 0.06504 0.07149 Eigenvalues --- 0.07340 0.08499 0.10545 0.11095 0.12131 Eigenvalues --- 0.12254 0.12970 0.13736 0.14107 0.15636 Eigenvalues --- 0.15946 0.17309 0.19532 0.20357 0.21371 Eigenvalues --- 0.22964 0.23544 0.24448 0.25595 0.27923 Eigenvalues --- 0.28716 0.29765 0.30580 0.32143 0.32725 Eigenvalues --- 0.32875 0.33000 0.33094 0.33142 0.33331 Eigenvalues --- 0.33395 0.33747 0.33887 0.41826 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.65060 -0.65034 0.24614 -0.24132 0.07476 R10 D46 D43 A32 A8 1 -0.07241 0.06255 0.05651 0.05182 0.03698 RFO step: Lambda0=6.524086826D-13 Lambda=-2.24074172D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007163 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00000 0.00000 0.00000 0.00000 2.05795 R2 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R3 2.05665 0.00000 0.00000 0.00000 0.00000 2.05666 R4 2.85741 0.00000 0.00000 0.00001 0.00001 2.85742 R5 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R6 2.89400 0.00000 0.00000 0.00000 0.00000 2.89400 R7 2.73156 -0.00001 0.00000 -0.00002 -0.00002 2.73155 R8 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R9 2.86459 0.00000 0.00000 0.00000 0.00000 2.86459 R10 2.73387 -0.00001 0.00000 0.00000 0.00000 2.73387 R11 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R12 2.06471 0.00000 0.00000 0.00000 0.00000 2.06472 R13 2.87612 0.00000 0.00000 0.00000 0.00000 2.87613 R14 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R15 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R16 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R17 2.56476 -0.00006 0.00000 -0.00015 -0.00015 2.56461 R18 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 R19 2.22152 -0.00001 0.00000 -0.00003 -0.00003 2.22150 R20 2.56340 -0.00005 0.00000 -0.00015 -0.00015 2.56325 A1 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A2 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A3 1.92395 0.00000 0.00000 -0.00001 -0.00001 1.92394 A4 1.89172 0.00000 0.00000 0.00000 0.00000 1.89172 A5 1.92182 0.00000 0.00000 0.00001 0.00001 1.92183 A6 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A7 1.93594 0.00000 0.00000 0.00001 0.00001 1.93595 A8 1.98760 0.00000 0.00000 0.00001 0.00001 1.98761 A9 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A10 1.90183 0.00000 0.00000 0.00001 0.00001 1.90184 A11 1.76536 0.00000 0.00000 0.00000 0.00000 1.76536 A12 1.90904 0.00000 0.00000 -0.00003 -0.00003 1.90901 A13 1.93774 0.00000 0.00000 0.00001 0.00001 1.93775 A14 1.97054 0.00000 0.00000 0.00002 0.00002 1.97056 A15 1.87099 0.00000 0.00000 -0.00003 -0.00003 1.87096 A16 1.93527 0.00000 0.00000 0.00001 0.00001 1.93528 A17 1.86221 0.00000 0.00000 -0.00001 -0.00001 1.86220 A18 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A19 1.88269 0.00000 0.00000 0.00001 0.00001 1.88270 A20 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A21 1.97544 0.00000 0.00000 0.00000 0.00000 1.97544 A22 1.85959 0.00000 0.00000 0.00000 0.00000 1.85958 A23 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A24 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A25 1.93485 0.00000 0.00000 0.00000 0.00000 1.93485 A26 1.93400 0.00000 0.00000 0.00000 0.00000 1.93399 A27 1.93684 0.00000 0.00000 0.00000 0.00000 1.93685 A28 1.88664 0.00000 0.00000 0.00000 0.00000 1.88664 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.88475 0.00000 0.00000 0.00000 0.00000 1.88475 A31 1.94241 -0.00001 0.00000 0.00000 0.00000 1.94241 A32 1.80494 0.00000 0.00000 0.00003 0.00003 1.80496 A33 2.81270 0.00000 0.00000 -0.00001 -0.00001 2.81269 A34 1.92447 -0.00001 0.00000 0.00000 0.00000 1.92447 A35 1.77589 0.00000 0.00000 -0.00001 -0.00001 1.77588 D1 3.03687 0.00000 0.00000 -0.00016 -0.00016 3.03671 D2 -1.09340 0.00000 0.00000 -0.00013 -0.00013 -1.09353 D3 1.08103 0.00000 0.00000 -0.00016 -0.00016 1.08087 D4 -1.15423 0.00000 0.00000 -0.00016 -0.00016 -1.15439 D5 0.99869 0.00000 0.00000 -0.00013 -0.00013 0.99856 D6 -3.11007 0.00000 0.00000 -0.00016 -0.00016 -3.11023 D7 0.93556 0.00000 0.00000 -0.00015 -0.00015 0.93540 D8 3.08847 0.00000 0.00000 -0.00012 -0.00012 3.08835 D9 -1.02028 0.00000 0.00000 -0.00015 -0.00015 -1.02044 D10 0.61775 0.00000 0.00000 0.00004 0.00004 0.61780 D11 -1.56803 0.00000 0.00000 0.00001 0.00001 -1.56803 D12 2.64547 0.00000 0.00000 0.00002 0.00002 2.64548 D13 2.78911 0.00000 0.00000 0.00007 0.00007 2.78917 D14 0.60332 0.00000 0.00000 0.00003 0.00003 0.60335 D15 -1.46637 0.00000 0.00000 0.00004 0.00004 -1.46632 D16 -1.57891 0.00000 0.00000 0.00006 0.00006 -1.57885 D17 2.51849 0.00000 0.00000 0.00002 0.00002 2.51851 D18 0.44880 0.00000 0.00000 0.00003 0.00003 0.44884 D19 -1.16718 0.00000 0.00000 0.00001 0.00001 -1.16717 D20 3.05520 0.00000 0.00000 0.00001 0.00001 3.05521 D21 1.05043 0.00000 0.00000 0.00001 0.00001 1.05044 D22 0.87789 0.00000 0.00000 -0.00003 -0.00003 0.87786 D23 -1.12735 0.00000 0.00000 -0.00002 -0.00002 -1.12737 D24 3.01245 0.00000 0.00000 -0.00002 -0.00002 3.01243 D25 -1.30923 0.00000 0.00000 -0.00007 -0.00007 -1.30930 D26 2.96871 0.00000 0.00000 -0.00006 -0.00006 2.96865 D27 0.82533 0.00000 0.00000 -0.00006 -0.00006 0.82527 D28 2.94132 0.00000 0.00000 -0.00006 -0.00006 2.94126 D29 0.93608 0.00000 0.00000 -0.00005 -0.00005 0.93603 D30 -1.20730 0.00000 0.00000 -0.00005 -0.00005 -1.20735 D31 -1.62212 0.00000 0.00000 -0.00005 -0.00005 -1.62217 D32 0.45497 0.00000 0.00000 -0.00006 -0.00006 0.45492 D33 2.53474 0.00000 0.00000 -0.00005 -0.00005 2.53469 D34 1.01902 0.00000 0.00000 -0.00004 -0.00004 1.01898 D35 3.11390 0.00000 0.00000 -0.00004 -0.00004 3.11386 D36 -1.07547 0.00000 0.00000 -0.00004 -0.00004 -1.07551 D37 3.12990 0.00000 0.00000 -0.00003 -0.00003 3.12987 D38 -1.05841 0.00000 0.00000 -0.00003 -0.00003 -1.05844 D39 1.03541 0.00000 0.00000 -0.00003 -0.00003 1.03538 D40 -1.10180 0.00000 0.00000 -0.00003 -0.00003 -1.10183 D41 0.99309 0.00000 0.00000 -0.00004 -0.00004 0.99305 D42 3.08690 0.00000 0.00000 -0.00004 -0.00004 3.08686 D43 -1.30048 0.00000 0.00000 0.00013 0.00013 -1.30035 D44 0.23759 0.00000 0.00000 -0.00112 -0.00112 0.23646 D45 0.02224 0.00000 0.00000 0.00115 0.00115 0.02339 D46 1.03125 0.00000 0.00000 -0.00017 -0.00017 1.03108 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.120338D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5121 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0914 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5314 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4455 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5159 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4467 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,12) 1.522 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3572 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1915 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1756 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3565 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.6536 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8547 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.234 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3874 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1122 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5469 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9214 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.8811 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.7748 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9668 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.1477 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.3798 -DE/DX = 0.0 ! ! A13 A(5,7,8) 111.0241 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.9038 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.2 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.8829 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.6968 -DE/DX = 0.0 ! ! A18 A(9,7,19) 107.8145 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.8703 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.1889 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1841 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5464 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2866 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5042 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8588 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8099 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.9729 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0966 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9929 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9882 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.2917 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.4154 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.1558 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.2641 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.7511 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 173.9999 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.6471 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 61.9386 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.1325 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.2205 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.1938 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.6034 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.9563 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -58.458 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 35.3947 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -89.8416 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 151.574 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 159.804 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 34.5676 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -84.0167 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -90.4647 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 144.299 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 25.7146 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -66.8744 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 175.0502 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 60.185 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 50.2992 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -64.5924 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 172.6009 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -75.0136 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 170.0947 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 47.2881 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 168.5252 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 53.6335 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -69.1732 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -92.9404 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 26.0681 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 145.23 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 58.3855 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 178.4134 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -61.6197 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.3299 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -60.6422 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 59.3247 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -63.1282 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 56.8997 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 176.8666 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -74.5118 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 13.6127 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 1.2745 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) 59.0865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153643 2.005874 -0.538481 2 1 0 1.474431 1.574269 -1.485459 3 1 0 0.334506 2.699420 -0.730978 4 1 0 1.982463 2.564535 -0.107870 5 6 0 0.700715 0.915689 0.406362 6 1 0 0.476953 1.323719 1.393596 7 6 0 -0.513380 0.127210 -0.093211 8 1 0 -0.483860 0.008399 -1.177643 9 6 0 -1.831636 0.731339 0.348495 10 1 0 -1.812969 1.795086 0.099899 11 1 0 -1.888196 0.667295 1.437747 12 6 0 -3.040923 0.061724 -0.288419 13 1 0 -3.062254 -1.002066 -0.056150 14 1 0 -3.965904 0.506152 0.076046 15 1 0 -3.020270 0.169288 -1.373590 16 8 0 1.772758 -0.001915 0.719640 17 8 0 2.144534 -0.716773 -0.372506 18 1 0 1.257743 -1.501630 -0.504192 19 8 0 -0.423398 -1.201024 0.473048 20 8 0 0.216931 -2.034821 -0.384174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089016 0.000000 3 H 1.090433 1.770490 0.000000 4 H 1.088334 1.771010 1.766980 0.000000 5 C 1.512077 2.147406 2.146939 2.150815 0.000000 6 H 2.157815 3.057237 2.535085 2.461826 1.091416 7 C 2.550805 2.825549 2.782431 3.488553 1.531437 8 H 2.660799 2.526184 2.847951 3.709582 2.176113 9 C 3.364975 3.873500 3.119419 4.256317 2.539712 10 H 3.041833 3.656381 2.473828 3.878212 2.680647 11 H 3.866531 4.546978 3.711241 4.579352 2.797842 12 C 4.629971 4.910105 4.306602 5.615254 3.900236 13 H 5.201359 5.409431 5.068961 6.178389 4.248722 14 H 5.369969 5.759898 4.894409 6.297129 4.696186 15 H 4.635947 4.710501 4.250769 5.689165 4.191787 16 O 2.448957 2.726870 3.386749 2.704702 1.445481 17 O 2.902107 2.633739 3.882664 3.295950 2.314342 18 H 3.509216 3.235892 4.307275 4.149215 2.642502 19 O 3.714088 3.890985 4.151814 4.506115 2.397614 20 O 4.150718 3.977395 4.748382 4.934321 3.092653 6 7 8 9 10 6 H 0.000000 7 C 2.150113 0.000000 8 H 3.043764 1.091320 0.000000 9 C 2.602447 1.515875 2.160611 0.000000 10 H 2.671999 2.123213 2.567274 1.092568 0.000000 11 H 2.454948 2.127357 3.040818 1.092598 1.751403 12 C 4.098445 2.535916 2.707792 1.521979 2.159446 13 H 4.476273 2.788082 2.987792 2.163990 3.067430 14 H 4.705670 3.477380 3.734183 2.163339 2.509392 15 H 4.606581 2.815251 2.549049 2.166640 2.504390 16 O 1.972469 2.429779 2.948240 3.696900 4.058415 17 O 3.172310 2.802645 2.842987 4.292645 4.711097 18 H 3.491966 2.441086 2.401439 3.906084 4.545606 19 O 2.834143 1.446704 2.047228 2.394301 3.323677 20 O 3.808920 2.300520 2.301185 3.519244 4.361538 11 12 13 14 15 11 H 0.000000 12 C 2.162208 0.000000 13 H 2.529211 1.089060 0.000000 14 H 2.489391 1.089009 1.763173 0.000000 15 H 3.071355 1.090685 1.763372 1.763278 0.000000 16 O 3.790265 4.918512 4.997950 5.796947 5.232976 17 O 4.632016 5.244244 5.224185 6.247735 5.335022 18 H 4.286292 4.579210 4.371806 5.626220 4.674314 19 O 2.562595 3.004297 2.698740 3.952393 3.468655 20 O 3.879741 3.875343 3.453584 4.915736 4.039370 16 17 18 19 20 16 O 0.000000 17 O 1.357211 0.000000 18 H 2.003035 1.191527 0.000000 19 O 2.514314 2.746586 1.967638 0.000000 20 O 2.787779 2.335174 1.175580 1.356491 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 1.144402 2.009634 -0.540111 2 1 0 1.465875 1.580462 -1.487963 3 1 0 0.321079 2.698747 -0.730655 4 1 0 1.970881 2.572599 -0.110608 5 6 0 0.699244 0.916306 0.404794 6 1 0 0.474999 1.322415 1.392709 7 6 0 -0.511351 0.121432 -0.093137 8 1 0 -0.483128 0.003524 -1.177702 9 6 0 -1.832145 0.717926 0.351358 10 1 0 -1.819836 1.781929 0.103462 11 1 0 -1.886383 0.652828 1.440666 12 6 0 -3.038840 0.042034 -0.283840 13 1 0 -3.053841 -1.022016 -0.052267 14 1 0 -3.965616 0.481067 0.082596 15 1 0 -3.020741 0.150448 -1.368972 16 8 0 1.776932 0.004461 0.715508 17 8 0 2.150702 -0.707578 -0.377798 18 1 0 1.268050 -1.497260 -0.508429 19 8 0 -0.412970 -1.206666 0.472043 20 8 0 0.230435 -2.036309 -0.386905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2740607 1.3031866 0.9350988 ********************************************************************** 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 -- -19.35651 -19.35340 -19.32440 -19.32061 -10.36572 Alpha occ. eigenvalues -- -10.36311 -10.30902 -10.29643 -10.28743 -1.29662 Alpha occ. eigenvalues -- -1.26459 -1.03795 -0.97772 -0.90824 -0.86765 Alpha occ. eigenvalues -- -0.80037 -0.73421 -0.70241 -0.66630 -0.62480 Alpha occ. eigenvalues -- -0.61452 -0.59067 -0.56125 -0.54482 -0.53655 Alpha occ. eigenvalues -- -0.52755 -0.51750 -0.49548 -0.48795 -0.47696 Alpha occ. eigenvalues -- -0.45552 -0.44774 -0.44084 -0.40330 -0.38313 Alpha occ. eigenvalues -- -0.37033 -0.35350 Alpha virt. eigenvalues -- 0.02528 0.03367 0.03483 0.04521 0.05178 Alpha virt. eigenvalues -- 0.05467 0.05898 0.06315 0.07665 0.07789 Alpha virt. eigenvalues -- 0.07957 0.08863 0.10311 0.10875 0.11365 Alpha virt. eigenvalues -- 0.11790 0.11897 0.12113 0.12731 0.12926 Alpha virt. eigenvalues -- 0.13708 0.14000 0.14215 0.15050 0.15250 Alpha virt. eigenvalues -- 0.15329 0.15954 0.16065 0.16511 0.17371 Alpha virt. eigenvalues -- 0.18089 0.19102 0.19762 0.20096 0.20730 Alpha virt. eigenvalues -- 0.21026 0.21676 0.22166 0.22587 0.23226 Alpha virt. eigenvalues -- 0.23684 0.24228 0.24425 0.25103 0.25301 Alpha virt. eigenvalues -- 0.26001 0.26160 0.26689 0.27361 0.27669 Alpha virt. eigenvalues -- 0.27863 0.29640 0.30051 0.30507 0.30827 Alpha virt. eigenvalues -- 0.30988 0.31941 0.32452 0.32728 0.33029 Alpha virt. eigenvalues -- 0.33498 0.34016 0.34283 0.35255 0.35527 Alpha virt. eigenvalues -- 0.36066 0.36663 0.37170 0.37462 0.38063 Alpha virt. eigenvalues -- 0.38553 0.39186 0.39319 0.39781 0.40389 Alpha virt. eigenvalues -- 0.40825 0.41290 0.41441 0.42022 0.42406 Alpha virt. eigenvalues -- 0.43147 0.43371 0.43673 0.44341 0.44883 Alpha virt. eigenvalues -- 0.45269 0.45575 0.45830 0.46755 0.47221 Alpha virt. eigenvalues -- 0.47519 0.48059 0.48232 0.49736 0.49990 Alpha virt. eigenvalues -- 0.50800 0.51191 0.51458 0.51855 0.52224 Alpha virt. eigenvalues -- 0.53452 0.53691 0.54249 0.54883 0.55697 Alpha virt. eigenvalues -- 0.56666 0.57143 0.57541 0.58311 0.58454 Alpha virt. eigenvalues -- 0.59203 0.59659 0.60051 0.60637 0.61731 Alpha virt. eigenvalues -- 0.62195 0.62541 0.62917 0.63582 0.64605 Alpha virt. eigenvalues -- 0.65149 0.65854 0.67447 0.68599 0.69112 Alpha virt. eigenvalues -- 0.70712 0.71050 0.71576 0.72067 0.73230 Alpha virt. eigenvalues -- 0.74163 0.74590 0.74942 0.75157 0.75513 Alpha virt. eigenvalues -- 0.76729 0.77506 0.78657 0.78951 0.79474 Alpha virt. eigenvalues -- 0.79889 0.80260 0.81608 0.82535 0.83186 Alpha virt. eigenvalues -- 0.83889 0.84206 0.84728 0.86135 0.86335 Alpha virt. eigenvalues -- 0.86994 0.88083 0.88549 0.88833 0.89529 Alpha virt. eigenvalues -- 0.90088 0.90700 0.90824 0.91844 0.92654 Alpha virt. eigenvalues -- 0.92960 0.93696 0.94210 0.94782 0.95614 Alpha virt. eigenvalues -- 0.96896 0.97193 0.97449 0.98048 0.98349 Alpha virt. eigenvalues -- 0.98774 1.00768 1.01366 1.01408 1.02254 Alpha virt. eigenvalues -- 1.02518 1.03788 1.04072 1.04689 1.04888 Alpha virt. eigenvalues -- 1.05427 1.06621 1.07456 1.07990 1.08284 Alpha virt. eigenvalues -- 1.09451 1.09775 1.10390 1.10840 1.11361 Alpha virt. eigenvalues -- 1.12259 1.12886 1.13592 1.14295 1.15525 Alpha virt. eigenvalues -- 1.16367 1.17547 1.18158 1.18419 1.18743 Alpha virt. eigenvalues -- 1.20246 1.20647 1.21657 1.23063 1.23614 Alpha virt. eigenvalues -- 1.24004 1.24497 1.25955 1.26153 1.26938 Alpha virt. eigenvalues -- 1.27477 1.28328 1.29244 1.29571 1.30476 Alpha virt. eigenvalues -- 1.31008 1.32099 1.33336 1.33587 1.35104 Alpha virt. eigenvalues -- 1.35613 1.37039 1.37955 1.38136 1.39107 Alpha virt. eigenvalues -- 1.39780 1.41437 1.42063 1.42698 1.43115 Alpha virt. eigenvalues -- 1.43615 1.44934 1.45214 1.46167 1.47431 Alpha virt. eigenvalues -- 1.48004 1.48344 1.49582 1.50604 1.51015 Alpha virt. eigenvalues -- 1.51905 1.52334 1.53123 1.53586 1.53734 Alpha virt. eigenvalues -- 1.54628 1.55634 1.56390 1.56646 1.57450 Alpha virt. eigenvalues -- 1.58265 1.58861 1.60259 1.60351 1.60801 Alpha virt. eigenvalues -- 1.62071 1.63004 1.63351 1.64859 1.65207 Alpha virt. eigenvalues -- 1.65956 1.66769 1.67614 1.68309 1.69154 Alpha virt. eigenvalues -- 1.69974 1.71316 1.71482 1.72519 1.73523 Alpha virt. eigenvalues -- 1.74219 1.74263 1.75104 1.75728 1.76300 Alpha virt. eigenvalues -- 1.76906 1.78458 1.78866 1.79518 1.80020 Alpha virt. eigenvalues -- 1.80411 1.82785 1.83397 1.83894 1.84636 Alpha virt. eigenvalues -- 1.85640 1.86422 1.87618 1.90014 1.90258 Alpha virt. eigenvalues -- 1.90470 1.91263 1.91697 1.94465 1.95123 Alpha virt. eigenvalues -- 1.95561 1.97224 1.98172 1.99210 1.99966 Alpha virt. eigenvalues -- 2.01695 2.02783 2.04165 2.04521 2.07254 Alpha virt. eigenvalues -- 2.07688 2.07947 2.09586 2.10285 2.11101 Alpha virt. eigenvalues -- 2.11601 2.13386 2.13906 2.14802 2.16127 Alpha virt. eigenvalues -- 2.16599 2.18325 2.18814 2.19702 2.20907 Alpha virt. eigenvalues -- 2.22627 2.23673 2.24315 2.25169 2.25434 Alpha virt. eigenvalues -- 2.27052 2.28653 2.29099 2.30094 2.31916 Alpha virt. eigenvalues -- 2.33737 2.34352 2.35332 2.36553 2.38328 Alpha virt. eigenvalues -- 2.39796 2.41464 2.42739 2.43660 2.46045 Alpha virt. eigenvalues -- 2.47032 2.48830 2.49795 2.52113 2.52859 Alpha virt. eigenvalues -- 2.54392 2.55233 2.56637 2.59788 2.61178 Alpha virt. eigenvalues -- 2.62350 2.64964 2.65727 2.68638 2.70617 Alpha virt. eigenvalues -- 2.72934 2.74556 2.75949 2.78106 2.79102 Alpha virt. eigenvalues -- 2.82077 2.82369 2.82943 2.87260 2.88383 Alpha virt. eigenvalues -- 2.90582 2.91263 2.92250 2.92911 2.95841 Alpha virt. eigenvalues -- 2.97039 2.99931 3.02377 3.05042 3.06814 Alpha virt. eigenvalues -- 3.07302 3.08755 3.09437 3.11450 3.13692 Alpha virt. eigenvalues -- 3.14816 3.17940 3.18554 3.20015 3.21681 Alpha virt. eigenvalues -- 3.23087 3.26092 3.26437 3.27374 3.28924 Alpha virt. eigenvalues -- 3.30727 3.31617 3.33262 3.34482 3.35389 Alpha virt. eigenvalues -- 3.37664 3.39142 3.41834 3.42594 3.43525 Alpha virt. eigenvalues -- 3.44448 3.44591 3.46154 3.48551 3.48698 Alpha virt. eigenvalues -- 3.50794 3.52112 3.52491 3.54379 3.54660 Alpha virt. eigenvalues -- 3.55277 3.56033 3.58270 3.59070 3.59560 Alpha virt. eigenvalues -- 3.61041 3.63438 3.63652 3.65770 3.67043 Alpha virt. eigenvalues -- 3.69037 3.69646 3.70401 3.70711 3.72111 Alpha virt. eigenvalues -- 3.73618 3.74089 3.75460 3.76849 3.79188 Alpha virt. eigenvalues -- 3.79715 3.80965 3.82232 3.83976 3.86799 Alpha virt. eigenvalues -- 3.87615 3.88879 3.90676 3.92324 3.96267 Alpha virt. eigenvalues -- 3.97309 3.99182 4.00042 4.01323 4.01461 Alpha virt. eigenvalues -- 4.02440 4.03242 4.03575 4.04573 4.05496 Alpha virt. eigenvalues -- 4.06547 4.07004 4.08933 4.10602 4.11147 Alpha virt. eigenvalues -- 4.11522 4.14140 4.15447 4.16018 4.19040 Alpha virt. eigenvalues -- 4.20422 4.21345 4.23250 4.24965 4.26617 Alpha virt. eigenvalues -- 4.28326 4.28564 4.30589 4.33294 4.34502 Alpha virt. eigenvalues -- 4.37558 4.38482 4.40078 4.41757 4.42175 Alpha virt. eigenvalues -- 4.43943 4.45420 4.46292 4.48625 4.49912 Alpha virt. eigenvalues -- 4.51899 4.52586 4.54446 4.56342 4.58078 Alpha virt. eigenvalues -- 4.59323 4.59768 4.60779 4.62380 4.63050 Alpha virt. eigenvalues -- 4.64856 4.65064 4.68668 4.69656 4.71769 Alpha virt. eigenvalues -- 4.73041 4.74499 4.75509 4.77400 4.80369 Alpha virt. eigenvalues -- 4.82639 4.83035 4.86220 4.87946 4.89269 Alpha virt. eigenvalues -- 4.90300 4.90653 4.93147 4.94947 4.97199 Alpha virt. eigenvalues -- 4.97959 4.98881 5.02498 5.02633 5.03471 Alpha virt. eigenvalues -- 5.06409 5.07149 5.07255 5.09298 5.10650 Alpha virt. eigenvalues -- 5.12514 5.14147 5.16509 5.17405 5.18946 Alpha virt. eigenvalues -- 5.20021 5.23314 5.24422 5.24801 5.27346 Alpha virt. eigenvalues -- 5.27630 5.30538 5.33078 5.35765 5.38955 Alpha virt. eigenvalues -- 5.41779 5.43197 5.45062 5.46999 5.47893 Alpha virt. eigenvalues -- 5.50643 5.55264 5.57172 5.58674 5.62937 Alpha virt. eigenvalues -- 5.66074 5.68840 5.70763 5.72441 5.75218 Alpha virt. eigenvalues -- 5.76937 5.78323 5.84124 5.87041 5.88696 Alpha virt. eigenvalues -- 5.92374 5.93240 5.94835 5.96566 5.99571 Alpha virt. eigenvalues -- 6.00870 6.04905 6.08140 6.10301 6.12468 Alpha virt. eigenvalues -- 6.18609 6.21244 6.24785 6.28976 6.32977 Alpha virt. eigenvalues -- 6.37098 6.37914 6.41554 6.45034 6.47616 Alpha virt. eigenvalues -- 6.49042 6.51593 6.53157 6.55676 6.56942 Alpha virt. eigenvalues -- 6.59255 6.59471 6.64683 6.65320 6.67861 Alpha virt. eigenvalues -- 6.71878 6.73494 6.75875 6.77472 6.85645 Alpha virt. eigenvalues -- 6.91674 6.92824 6.93147 7.00279 7.01227 Alpha virt. eigenvalues -- 7.03008 7.03750 7.06713 7.08988 7.09372 Alpha virt. eigenvalues -- 7.12834 7.14464 7.14964 7.19245 7.21118 Alpha virt. eigenvalues -- 7.29471 7.34568 7.38157 7.40513 7.48123 Alpha virt. eigenvalues -- 7.52479 7.55200 7.64286 7.79550 7.82888 Alpha virt. eigenvalues -- 7.88940 8.00717 8.09986 8.37263 8.46547 Alpha virt. eigenvalues -- 8.62372 14.23458 14.86057 15.26429 15.50457 Alpha virt. eigenvalues -- 17.38154 17.47457 18.15435 18.41594 19.03688 Beta occ. eigenvalues -- -19.35121 -19.34827 -19.31530 -19.31156 -10.36571 Beta occ. eigenvalues -- -10.36323 -10.30902 -10.29643 -10.28742 -1.28102 Beta occ. eigenvalues -- -1.24827 -1.02249 -0.95793 -0.90261 -0.86440 Beta occ. eigenvalues -- -0.79748 -0.73069 -0.69890 -0.65241 -0.61013 Beta occ. eigenvalues -- -0.60697 -0.58157 -0.55636 -0.53706 -0.52319 Beta occ. eigenvalues -- -0.51154 -0.50331 -0.48914 -0.47356 -0.46631 Beta occ. eigenvalues -- -0.44773 -0.44609 -0.43807 -0.39381 -0.36159 Beta occ. eigenvalues -- -0.33381 Beta virt. eigenvalues -- -0.09027 0.02525 0.03365 0.03494 0.04521 Beta virt. eigenvalues -- 0.05173 0.05485 0.05916 0.06308 0.07661 Beta virt. eigenvalues -- 0.07797 0.07959 0.08951 0.10322 0.10974 Beta virt. eigenvalues -- 0.11390 0.11840 0.11987 0.12225 0.12791 Beta virt. eigenvalues -- 0.13057 0.13884 0.14099 0.14244 0.15084 Beta virt. eigenvalues -- 0.15355 0.15435 0.15996 0.16183 0.16598 Beta virt. eigenvalues -- 0.17560 0.18238 0.19131 0.19857 0.20163 Beta virt. eigenvalues -- 0.20931 0.21063 0.21747 0.22305 0.22655 Beta virt. eigenvalues -- 0.23316 0.23716 0.24332 0.24513 0.25124 Beta virt. eigenvalues -- 0.25307 0.26009 0.26186 0.26781 0.27426 Beta virt. eigenvalues -- 0.27698 0.27931 0.29688 0.30167 0.30534 Beta virt. eigenvalues -- 0.30900 0.31030 0.31989 0.32479 0.32733 Beta virt. eigenvalues -- 0.33108 0.33538 0.34053 0.34316 0.35322 Beta virt. eigenvalues -- 0.35663 0.36193 0.36725 0.37238 0.37476 Beta virt. eigenvalues -- 0.38130 0.38642 0.39216 0.39323 0.40183 Beta virt. eigenvalues -- 0.40436 0.40895 0.41425 0.41577 0.42035 Beta virt. eigenvalues -- 0.42453 0.43262 0.43386 0.43695 0.44400 Beta virt. eigenvalues -- 0.44998 0.45308 0.45633 0.45858 0.46757 Beta virt. eigenvalues -- 0.47271 0.47568 0.48195 0.48286 0.49900 Beta virt. eigenvalues -- 0.50189 0.51051 0.51311 0.51493 0.51891 Beta virt. eigenvalues -- 0.52262 0.53484 0.53709 0.54295 0.54902 Beta virt. eigenvalues -- 0.55722 0.56699 0.57167 0.57575 0.58389 Beta virt. eigenvalues -- 0.58478 0.59270 0.59741 0.60124 0.60676 Beta virt. eigenvalues -- 0.61829 0.62211 0.62589 0.62988 0.63696 Beta virt. eigenvalues -- 0.64652 0.65337 0.65947 0.67531 0.68677 Beta virt. eigenvalues -- 0.69152 0.70746 0.71100 0.71625 0.72094 Beta virt. eigenvalues -- 0.73255 0.74184 0.74611 0.74985 0.75255 Beta virt. eigenvalues -- 0.75604 0.76795 0.77556 0.78820 0.78988 Beta virt. eigenvalues -- 0.79506 0.79935 0.80294 0.81636 0.82598 Beta virt. eigenvalues -- 0.83265 0.83941 0.84257 0.84798 0.86161 Beta virt. eigenvalues -- 0.86363 0.87037 0.88126 0.88634 0.88880 Beta virt. eigenvalues -- 0.89630 0.90148 0.90799 0.90907 0.91950 Beta virt. eigenvalues -- 0.92776 0.93029 0.93767 0.94251 0.94823 Beta virt. eigenvalues -- 0.95677 0.96953 0.97269 0.97565 0.98147 Beta virt. eigenvalues -- 0.98412 0.99036 1.00891 1.01405 1.01514 Beta virt. eigenvalues -- 1.02300 1.02604 1.03867 1.04133 1.04719 Beta virt. eigenvalues -- 1.04979 1.05481 1.06805 1.07506 1.08031 Beta virt. eigenvalues -- 1.08339 1.09495 1.09812 1.10478 1.10889 Beta virt. eigenvalues -- 1.11394 1.12330 1.12941 1.13645 1.14337 Beta virt. eigenvalues -- 1.15571 1.16443 1.17586 1.18209 1.18476 Beta virt. eigenvalues -- 1.18834 1.20297 1.20691 1.21697 1.23100 Beta virt. eigenvalues -- 1.23732 1.24088 1.24590 1.25990 1.26185 Beta virt. eigenvalues -- 1.27045 1.27502 1.28407 1.29356 1.29647 Beta virt. eigenvalues -- 1.30534 1.31037 1.32221 1.33400 1.33716 Beta virt. eigenvalues -- 1.35120 1.35658 1.37091 1.38000 1.38285 Beta virt. eigenvalues -- 1.39156 1.39861 1.41487 1.42202 1.42788 Beta virt. eigenvalues -- 1.43256 1.43685 1.45055 1.45299 1.46249 Beta virt. eigenvalues -- 1.47460 1.48203 1.48415 1.49669 1.50709 Beta virt. eigenvalues -- 1.51073 1.51957 1.52404 1.53167 1.53670 Beta virt. eigenvalues -- 1.53857 1.54691 1.55680 1.56458 1.56710 Beta virt. eigenvalues -- 1.57513 1.58323 1.58897 1.60322 1.60399 Beta virt. eigenvalues -- 1.60900 1.62096 1.63094 1.63402 1.65000 Beta virt. eigenvalues -- 1.65266 1.66007 1.66924 1.67743 1.68423 Beta virt. eigenvalues -- 1.69240 1.70052 1.71397 1.71527 1.72627 Beta virt. eigenvalues -- 1.73632 1.74280 1.74414 1.75221 1.75855 Beta virt. eigenvalues -- 1.76401 1.77036 1.78575 1.79061 1.79563 Beta virt. eigenvalues -- 1.80111 1.80705 1.82916 1.83547 1.84008 Beta virt. eigenvalues -- 1.84838 1.85807 1.86552 1.87750 1.90107 Beta virt. eigenvalues -- 1.90340 1.90565 1.91405 1.91829 1.94573 Beta virt. eigenvalues -- 1.95239 1.95657 1.97303 1.98324 1.99400 Beta virt. eigenvalues -- 2.00080 2.01791 2.02912 2.04304 2.04622 Beta virt. eigenvalues -- 2.07386 2.07874 2.08079 2.09755 2.10442 Beta virt. eigenvalues -- 2.11190 2.11678 2.13446 2.14049 2.14935 Beta virt. eigenvalues -- 2.16294 2.16724 2.18403 2.19003 2.19889 Beta virt. eigenvalues -- 2.21071 2.22882 2.23857 2.24700 2.25430 Beta virt. eigenvalues -- 2.25582 2.27341 2.28829 2.29354 2.30280 Beta virt. eigenvalues -- 2.32169 2.34106 2.34697 2.35738 2.36829 Beta virt. eigenvalues -- 2.38745 2.39989 2.41756 2.43036 2.43900 Beta virt. eigenvalues -- 2.46341 2.47325 2.49236 2.50150 2.52396 Beta virt. eigenvalues -- 2.53063 2.54602 2.55381 2.57080 2.60145 Beta virt. eigenvalues -- 2.61568 2.62801 2.65415 2.66034 2.69061 Beta virt. eigenvalues -- 2.70900 2.73494 2.74909 2.76237 2.78447 Beta virt. eigenvalues -- 2.79404 2.82352 2.82760 2.83302 2.87567 Beta virt. eigenvalues -- 2.88932 2.90871 2.91593 2.92626 2.93306 Beta virt. eigenvalues -- 2.96160 2.97346 3.00200 3.02734 3.05218 Beta virt. eigenvalues -- 3.07082 3.07655 3.09042 3.09721 3.11948 Beta virt. eigenvalues -- 3.13964 3.15029 3.18175 3.18771 3.20528 Beta virt. eigenvalues -- 3.21969 3.23230 3.26202 3.26662 3.27686 Beta virt. eigenvalues -- 3.29081 3.30930 3.31741 3.33534 3.34898 Beta virt. eigenvalues -- 3.35551 3.37907 3.39261 3.41873 3.42659 Beta virt. eigenvalues -- 3.43742 3.44563 3.44828 3.46345 3.48686 Beta virt. eigenvalues -- 3.49003 3.50961 3.52185 3.52604 3.54513 Beta virt. eigenvalues -- 3.54746 3.55382 3.56068 3.58425 3.59144 Beta virt. eigenvalues -- 3.59707 3.61110 3.63537 3.63702 3.65840 Beta virt. eigenvalues -- 3.67160 3.69078 3.69676 3.70443 3.70787 Beta virt. eigenvalues -- 3.72168 3.73647 3.74127 3.75498 3.76935 Beta virt. eigenvalues -- 3.79220 3.79784 3.80990 3.82281 3.84048 Beta virt. eigenvalues -- 3.86853 3.87613 3.88959 3.90762 3.92375 Beta virt. eigenvalues -- 3.96318 3.97366 3.99223 4.00047 4.01335 Beta virt. eigenvalues -- 4.01467 4.02482 4.03267 4.03670 4.04615 Beta virt. eigenvalues -- 4.05491 4.06621 4.06996 4.09034 4.10680 Beta virt. eigenvalues -- 4.11237 4.11585 4.14222 4.15494 4.16086 Beta virt. eigenvalues -- 4.19074 4.20411 4.21368 4.23335 4.25041 Beta virt. eigenvalues -- 4.26669 4.28430 4.28701 4.30678 4.33352 Beta virt. eigenvalues -- 4.34665 4.37895 4.38583 4.40198 4.41808 Beta virt. eigenvalues -- 4.42305 4.44680 4.45648 4.46330 4.48766 Beta virt. eigenvalues -- 4.49971 4.52059 4.52857 4.54592 4.56429 Beta virt. eigenvalues -- 4.58297 4.59513 4.59847 4.60852 4.62514 Beta virt. eigenvalues -- 4.63115 4.64950 4.65140 4.68920 4.69917 Beta virt. eigenvalues -- 4.72162 4.73343 4.74745 4.75610 4.77514 Beta virt. eigenvalues -- 4.80511 4.82874 4.83228 4.86277 4.88185 Beta virt. eigenvalues -- 4.89395 4.90376 4.90859 4.93378 4.95067 Beta virt. eigenvalues -- 4.97251 4.98043 4.99005 5.02585 5.02779 Beta virt. eigenvalues -- 5.03575 5.06501 5.07264 5.07323 5.09430 Beta virt. eigenvalues -- 5.10681 5.12642 5.14254 5.16681 5.17520 Beta virt. eigenvalues -- 5.19210 5.20059 5.23428 5.24451 5.24898 Beta virt. eigenvalues -- 5.27384 5.27873 5.30621 5.33159 5.35827 Beta virt. eigenvalues -- 5.38981 5.41856 5.43222 5.45119 5.47074 Beta virt. eigenvalues -- 5.48004 5.50694 5.55305 5.57241 5.58756 Beta virt. eigenvalues -- 5.63052 5.66473 5.68955 5.71020 5.73744 Beta virt. eigenvalues -- 5.75533 5.77215 5.78493 5.84551 5.87165 Beta virt. eigenvalues -- 5.88893 5.92698 5.93267 5.94996 5.96723 Beta virt. eigenvalues -- 5.99710 6.01061 6.05185 6.08553 6.10978 Beta virt. eigenvalues -- 6.13148 6.19599 6.22108 6.25448 6.29712 Beta virt. eigenvalues -- 6.33725 6.37691 6.38635 6.42212 6.46424 Beta virt. eigenvalues -- 6.47732 6.49623 6.52232 6.53664 6.56532 Beta virt. eigenvalues -- 6.58097 6.59808 6.60082 6.65111 6.66262 Beta virt. eigenvalues -- 6.68884 6.72941 6.74644 6.76977 6.78860 Beta virt. eigenvalues -- 6.86883 6.92874 6.94455 6.95454 7.01908 Beta virt. eigenvalues -- 7.03176 7.04646 7.05380 7.08485 7.10722 Beta virt. eigenvalues -- 7.10858 7.13574 7.15423 7.16104 7.20836 Beta virt. eigenvalues -- 7.23142 7.31321 7.36413 7.39920 7.42163 Beta virt. eigenvalues -- 7.49800 7.54228 7.56829 7.66302 7.80421 Beta virt. eigenvalues -- 7.83856 7.90350 8.02190 8.11577 8.37883 Beta virt. eigenvalues -- 8.47150 8.64183 14.24681 14.87191 15.27182 Beta virt. eigenvalues -- 15.51268 17.38162 17.47472 18.15440 18.41616 Beta virt. eigenvalues -- 19.03698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.198249 0.415756 0.313485 0.482829 -0.369874 -0.153601 2 H 0.415756 0.381053 -0.022139 0.019680 -0.030224 -0.009322 3 H 0.313485 -0.022139 0.377980 -0.014761 0.024107 0.001914 4 H 0.482829 0.019680 -0.014761 0.361557 -0.064145 -0.020054 5 C -0.369874 -0.030224 0.024107 -0.064145 6.872277 0.457020 6 H -0.153601 -0.009322 0.001914 -0.020054 0.457020 0.552117 7 C 0.094985 -0.014543 -0.021888 0.012606 -0.516504 -0.176206 8 H -0.024268 -0.011594 0.010438 -0.004316 -0.075974 0.010203 9 C -0.015583 -0.004946 0.012827 -0.001789 -0.063823 0.001893 10 H 0.015223 0.002733 0.000566 0.000058 -0.026065 0.006263 11 H 0.007324 -0.000087 0.006149 -0.000094 -0.049423 -0.031544 12 C 0.006568 0.000029 -0.001557 0.000586 -0.051437 0.004888 13 H 0.000253 -0.000063 0.000036 0.000022 0.002457 0.001193 14 H -0.000633 0.000053 -0.000192 -0.000085 -0.001227 -0.000481 15 H 0.000048 0.000315 -0.001029 0.000215 0.005302 0.001591 16 O 0.096300 0.001731 -0.005755 0.008133 -0.447762 -0.025594 17 O -0.000817 0.003546 -0.002305 0.005002 -0.094491 -0.009871 18 H 0.021085 -0.001061 0.000400 0.001893 -0.034953 0.002301 19 O -0.010538 0.001964 0.002419 -0.002415 0.142825 0.016370 20 O -0.001860 -0.002656 0.000124 -0.000289 0.008574 0.004189 7 8 9 10 11 12 1 C 0.094985 -0.024268 -0.015583 0.015223 0.007324 0.006568 2 H -0.014543 -0.011594 -0.004946 0.002733 -0.000087 0.000029 3 H -0.021888 0.010438 0.012827 0.000566 0.006149 -0.001557 4 H 0.012606 -0.004316 -0.001789 0.000058 -0.000094 0.000586 5 C -0.516504 -0.075974 -0.063823 -0.026065 -0.049423 -0.051437 6 H -0.176206 0.010203 0.001893 0.006263 -0.031544 0.004888 7 C 6.280911 0.126128 -0.256133 -0.066118 -0.098189 0.073847 8 H 0.126128 0.567561 -0.020120 -0.007091 0.013464 -0.039276 9 C -0.256133 -0.020120 5.993609 0.390889 0.536211 -0.037322 10 H -0.066118 -0.007091 0.390889 0.441435 -0.055360 -0.018067 11 H -0.098189 0.013464 0.536211 -0.055360 0.549058 -0.059763 12 C 0.073847 -0.039276 -0.037322 -0.018067 -0.059763 5.930507 13 H -0.011733 -0.008949 0.012987 0.004886 -0.009002 0.380595 14 H -0.000668 -0.001471 -0.032870 -0.010868 0.001261 0.433252 15 H -0.002893 -0.012980 0.005939 -0.003155 -0.010325 0.390227 16 O 0.156819 0.010263 0.002375 0.002954 0.000701 0.001208 17 O 0.012529 -0.003495 -0.002620 0.001674 -0.001873 0.007825 18 H -0.030454 0.018213 0.010532 0.000971 0.000461 0.001859 19 O -0.197875 -0.089655 0.044842 -0.006232 0.013801 0.011840 20 O -0.119613 0.044866 -0.015332 0.004267 -0.006920 0.005397 13 14 15 16 17 18 1 C 0.000253 -0.000633 0.000048 0.096300 -0.000817 0.021085 2 H -0.000063 0.000053 0.000315 0.001731 0.003546 -0.001061 3 H 0.000036 -0.000192 -0.001029 -0.005755 -0.002305 0.000400 4 H 0.000022 -0.000085 0.000215 0.008133 0.005002 0.001893 5 C 0.002457 -0.001227 0.005302 -0.447762 -0.094491 -0.034953 6 H 0.001193 -0.000481 0.001591 -0.025594 -0.009871 0.002301 7 C -0.011733 -0.000668 -0.002893 0.156819 0.012529 -0.030454 8 H -0.008949 -0.001471 -0.012980 0.010263 -0.003495 0.018213 9 C 0.012987 -0.032870 0.005939 0.002375 -0.002620 0.010532 10 H 0.004886 -0.010868 -0.003155 0.002954 0.001674 0.000971 11 H -0.009002 0.001261 -0.010325 0.000701 -0.001873 0.000461 12 C 0.380595 0.433252 0.390227 0.001208 0.007825 0.001859 13 H 0.358140 -0.016455 0.013502 0.000291 0.000332 0.000249 14 H -0.016455 0.376621 0.002698 -0.000017 0.000315 -0.000170 15 H 0.013502 0.002698 0.358107 -0.000008 0.000375 -0.000189 16 O 0.000291 -0.000017 -0.000008 8.840281 -0.286307 0.027551 17 O 0.000332 0.000315 0.000375 -0.286307 8.916693 0.055520 18 H 0.000249 -0.000170 -0.000189 0.027551 0.055520 0.489487 19 O -0.016806 0.004664 0.000094 -0.019073 0.033544 0.024360 20 O 0.005015 -0.001017 -0.003281 0.041291 -0.211965 0.081796 19 20 1 C -0.010538 -0.001860 2 H 0.001964 -0.002656 3 H 0.002419 0.000124 4 H -0.002415 -0.000289 5 C 0.142825 0.008574 6 H 0.016370 0.004189 7 C -0.197875 -0.119613 8 H -0.089655 0.044866 9 C 0.044842 -0.015332 10 H -0.006232 0.004267 11 H 0.013801 -0.006920 12 C 0.011840 0.005397 13 H -0.016806 0.005015 14 H 0.004664 -0.001017 15 H 0.000094 -0.003281 16 O -0.019073 0.041291 17 O 0.033544 -0.211965 18 H 0.024360 0.081796 19 O 8.769244 -0.297359 20 O -0.297359 8.900632 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.012976 -0.001039 0.003336 -0.001914 0.012523 0.001737 2 H -0.001039 0.002743 0.000501 0.000228 -0.004735 -0.000950 3 H 0.003336 0.000501 -0.000449 0.000506 -0.004099 0.000141 4 H -0.001914 0.000228 0.000506 0.001032 0.000720 -0.000426 5 C 0.012523 -0.004735 -0.004099 0.000720 0.005443 -0.003048 6 H 0.001737 -0.000950 0.000141 -0.000426 -0.003048 -0.000825 7 C 0.000232 0.004902 0.000825 0.000947 -0.015739 0.002591 8 H -0.000597 -0.000816 -0.000449 -0.000285 0.011188 0.002567 9 C -0.000680 -0.000903 -0.000542 0.000014 0.000285 -0.001421 10 H -0.000315 0.000207 0.000536 0.000068 -0.001297 -0.000980 11 H -0.000064 0.000038 -0.000104 -0.000046 0.001949 0.001362 12 C 0.000258 0.000090 -0.000076 0.000049 -0.000202 -0.000342 13 H 0.000072 -0.000007 0.000014 -0.000011 -0.000014 -0.000001 14 H -0.000021 -0.000007 -0.000062 0.000019 0.000304 -0.000020 15 H -0.000095 -0.000085 0.000014 -0.000006 -0.000359 -0.000090 16 O -0.007722 0.001351 0.000512 0.000232 0.000370 0.005789 17 O 0.005046 -0.002013 0.000377 -0.000336 -0.003050 -0.001111 18 H -0.003108 -0.000168 0.000007 -0.000250 -0.002456 -0.000488 19 O 0.001049 -0.000008 -0.000012 0.000227 -0.017913 -0.000935 20 O -0.000171 -0.000705 -0.000194 -0.000016 0.022804 0.000679 7 8 9 10 11 12 1 C 0.000232 -0.000597 -0.000680 -0.000315 -0.000064 0.000258 2 H 0.004902 -0.000816 -0.000903 0.000207 0.000038 0.000090 3 H 0.000825 -0.000449 -0.000542 0.000536 -0.000104 -0.000076 4 H 0.000947 -0.000285 0.000014 0.000068 -0.000046 0.000049 5 C -0.015739 0.011188 0.000285 -0.001297 0.001949 -0.000202 6 H 0.002591 0.002567 -0.001421 -0.000980 0.001362 -0.000342 7 C 0.009052 -0.011762 -0.002033 0.005929 -0.001639 -0.001559 8 H -0.011762 0.003520 -0.001192 -0.002167 -0.000129 0.000316 9 C -0.002033 -0.001192 0.003155 -0.004080 0.002112 0.002591 10 H 0.005929 -0.002167 -0.004080 0.003851 0.002187 0.000079 11 H -0.001639 -0.000129 0.002112 0.002187 -0.004864 -0.000607 12 C -0.001559 0.000316 0.002591 0.000079 -0.000607 -0.000888 13 H 0.002549 0.000366 -0.000533 0.000953 -0.000141 -0.000067 14 H -0.003103 0.000266 0.000549 -0.002054 0.000332 -0.000181 15 H -0.002766 0.000814 0.000524 -0.001112 0.000170 0.000509 16 O -0.012923 0.002209 0.000402 -0.000395 -0.000002 -0.000620 17 O 0.015801 -0.000486 -0.000223 0.000202 0.000196 0.000618 18 H 0.007062 -0.001760 -0.002864 0.000017 -0.000211 0.000458 19 O 0.012545 -0.001634 0.003791 -0.001809 -0.001335 0.000071 20 O -0.017024 0.001368 0.002499 0.000159 0.000443 -0.000660 13 14 15 16 17 18 1 C 0.000072 -0.000021 -0.000095 -0.007722 0.005046 -0.003108 2 H -0.000007 -0.000007 -0.000085 0.001351 -0.002013 -0.000168 3 H 0.000014 -0.000062 0.000014 0.000512 0.000377 0.000007 4 H -0.000011 0.000019 -0.000006 0.000232 -0.000336 -0.000250 5 C -0.000014 0.000304 -0.000359 0.000370 -0.003050 -0.002456 6 H -0.000001 -0.000020 -0.000090 0.005789 -0.001111 -0.000488 7 C 0.002549 -0.003103 -0.002766 -0.012923 0.015801 0.007062 8 H 0.000366 0.000266 0.000814 0.002209 -0.000486 -0.001760 9 C -0.000533 0.000549 0.000524 0.000402 -0.000223 -0.002864 10 H 0.000953 -0.002054 -0.001112 -0.000395 0.000202 0.000017 11 H -0.000141 0.000332 0.000170 -0.000002 0.000196 -0.000211 12 C -0.000067 -0.000181 0.000509 -0.000620 0.000618 0.000458 13 H 0.002203 -0.002052 -0.001396 0.000018 -0.000184 0.000156 14 H -0.002052 0.003681 0.001692 0.000011 0.000024 -0.000008 15 H -0.001396 0.001692 0.000627 0.000063 0.000014 -0.000097 16 O 0.000018 0.000011 0.000063 0.270372 -0.076725 -0.006177 17 O -0.000184 0.000024 0.000014 -0.076725 0.445456 0.031170 18 H 0.000156 -0.000008 -0.000097 -0.006177 0.031170 -0.110528 19 O -0.002555 0.001424 0.002227 -0.029629 0.022066 -0.003610 20 O 0.000480 -0.000287 -0.000368 0.028279 -0.079368 0.023026 19 20 1 C 0.001049 -0.000171 2 H -0.000008 -0.000705 3 H -0.000012 -0.000194 4 H 0.000227 -0.000016 5 C -0.017913 0.022804 6 H -0.000935 0.000679 7 C 0.012545 -0.017024 8 H -0.001634 0.001368 9 C 0.003791 0.002499 10 H -0.001809 0.000159 11 H -0.001335 0.000443 12 C 0.000071 -0.000660 13 H -0.002555 0.000480 14 H 0.001424 -0.000287 15 H 0.002227 -0.000368 16 O -0.029629 0.028279 17 O 0.022066 -0.079368 18 H -0.003610 0.023026 19 O 0.267603 -0.074980 20 O -0.074980 0.455010 Mulliken charges and spin densities: 1 2 1 C -1.074932 -0.004449 2 H 0.269777 -0.001377 3 H 0.319183 0.000782 4 H 0.215370 0.000750 5 C 0.313340 0.002673 6 H 0.366729 0.004230 7 C 0.754993 -0.006114 8 H 0.498054 0.001338 9 C -0.561567 0.001452 10 H 0.321037 -0.000021 11 H 0.194148 -0.000352 12 C -1.041205 -0.000164 13 H 0.283051 -0.000149 14 H 0.247292 0.000509 15 H 0.255447 0.000282 16 O -0.405382 0.175416 17 O -0.423613 0.357473 18 H 0.330149 -0.069830 19 O -0.426013 0.176580 20 O -0.435858 0.360972 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.270602 -0.004294 5 C 0.680069 0.006902 7 C 1.253047 -0.004776 9 C -0.046382 0.001078 12 C -0.255415 0.000478 16 O -0.405382 0.175416 17 O -0.423613 0.357473 19 O -0.426013 0.176580 20 O -0.105709 0.291142 Electronic spatial extent (au): = 1304.3065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3513 Y= 3.6788 Z= -0.4844 Tot= 4.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2359 YY= -56.0976 ZZ= -54.3533 XY= 0.9458 XZ= -0.9251 YZ= 1.0250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3403 YY= -0.2020 ZZ= 1.5423 XY= 0.9458 XZ= -0.9251 YZ= 1.0250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2666 YYY= -0.8937 ZZZ= 1.3664 XYY= 7.6314 XXY= 0.6774 XXZ= 0.3271 XZZ= 3.3245 YZZ= -2.5303 YYZ= 0.5345 XYZ= 0.9436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.6867 YYYY= -539.7022 ZZZZ= -146.5241 XXXY= 3.0484 XXXZ= -6.5350 YYYX= -3.6960 YYYZ= 2.8001 ZZZX= -1.7725 ZZZY= 5.1285 XXYY= -242.0591 XXZZ= -190.0140 YYZZ= -113.8008 XXYZ= 2.7274 YYXZ= -0.5690 ZZXY= -2.8632 N-N= 5.195366653372D+02 E-N=-2.205544935653D+03 KE= 4.949913252337D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00203 -2.27996 -0.81355 -0.76051 2 H(1) 0.00014 0.63097 0.22514 0.21047 3 H(1) 0.00008 0.37771 0.13478 0.12599 4 H(1) 0.00044 1.96792 0.70220 0.65643 5 C(13) 0.00208 2.33649 0.83372 0.77937 6 H(1) -0.00038 -1.68308 -0.60057 -0.56142 7 C(13) -0.00110 -1.23572 -0.44093 -0.41219 8 H(1) 0.00001 0.03188 0.01137 0.01063 9 C(13) -0.00012 -0.13318 -0.04752 -0.04442 10 H(1) 0.00004 0.19884 0.07095 0.06633 11 H(1) -0.00006 -0.28784 -0.10271 -0.09601 12 C(13) 0.00064 0.71824 0.25628 0.23958 13 H(1) 0.00005 0.22895 0.08170 0.07637 14 H(1) 0.00000 0.00409 0.00146 0.00136 15 H(1) 0.00004 0.15669 0.05591 0.05227 16 O(17) 0.02695 -16.33433 -5.82849 -5.44854 17 O(17) -0.00750 4.54783 1.62278 1.51699 18 H(1) -0.02513 -112.31228 -40.07581 -37.46334 19 O(17) 0.02611 -15.82978 -5.64846 -5.28025 20 O(17) -0.00520 3.15221 1.12479 1.05146 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004678 0.004326 0.000351 2 Atom -0.003614 0.004395 -0.000781 3 Atom -0.001104 0.002895 -0.001792 4 Atom -0.002770 0.006028 -0.003258 5 Atom 0.001182 0.007389 -0.008572 6 Atom -0.000140 0.004281 -0.004141 7 Atom 0.000872 0.005004 -0.005876 8 Atom -0.001383 0.002686 -0.001303 9 Atom 0.001032 0.002965 -0.003997 10 Atom 0.000430 0.001554 -0.001984 11 Atom 0.001241 0.000673 -0.001914 12 Atom 0.003288 -0.001243 -0.002045 13 Atom 0.005991 -0.002742 -0.003249 14 Atom 0.001747 -0.000586 -0.001161 15 Atom 0.001834 -0.000848 -0.000987 16 Atom 0.175054 0.239102 -0.414157 17 Atom 0.323463 0.328671 -0.652133 18 Atom 0.088214 -0.002426 -0.085788 19 Atom 0.654810 -0.379970 -0.274840 20 Atom 1.115045 -0.547792 -0.567254 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002697 0.002075 -0.003704 2 Atom -0.001786 0.000883 -0.005354 3 Atom -0.001790 0.000254 -0.001100 4 Atom 0.000841 -0.000137 -0.000986 5 Atom -0.000632 0.006208 0.001907 6 Atom -0.004469 -0.003795 0.005803 7 Atom -0.006042 0.003167 -0.003524 8 Atom -0.003576 0.004025 -0.007922 9 Atom -0.005230 -0.000369 0.001211 10 Atom -0.002406 0.000061 -0.000167 11 Atom -0.003473 -0.002286 0.002445 12 Atom -0.003107 0.001346 -0.000823 13 Atom -0.001240 0.000602 0.000100 14 Atom -0.001276 -0.000001 0.000005 15 Atom -0.001784 0.001590 -0.000798 16 Atom 0.660545 -0.230677 -0.263433 17 Atom 1.147711 -0.435153 -0.446169 18 Atom 0.127970 -0.007534 0.005718 19 Atom 0.329625 0.524976 0.126881 20 Atom 0.746369 0.715848 0.269265 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -0.759 -0.271 -0.253 0.9588 0.1765 -0.2224 1 C(13) Bbb -0.0018 -0.245 -0.088 -0.082 0.0935 0.5432 0.8344 Bcc 0.0075 1.004 0.358 0.335 -0.2681 0.8208 -0.5044 Baa -0.0043 -2.275 -0.812 -0.759 0.5260 0.5231 0.6706 2 H(1) Bbb -0.0038 -2.041 -0.728 -0.681 0.8339 -0.1623 -0.5275 Bcc 0.0081 4.316 1.540 1.440 -0.1671 0.8367 -0.5216 Baa -0.0021 -1.116 -0.398 -0.372 0.3581 0.3219 0.8764 3 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.8676 0.2321 -0.4398 Bcc 0.0038 2.029 0.724 0.677 -0.3450 0.9179 -0.1961 Baa -0.0034 -1.796 -0.641 -0.599 0.0931 0.0957 0.9910 4 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.9912 -0.1032 -0.0832 Bcc 0.0062 3.314 1.183 1.106 0.0943 0.9900 -0.1045 Baa -0.0118 -1.583 -0.565 -0.528 -0.4333 -0.1033 0.8953 5 C(13) Bbb 0.0042 0.561 0.200 0.187 0.9009 -0.0763 0.4272 Bcc 0.0076 1.022 0.365 0.341 0.0242 0.9917 0.1261 Baa -0.0075 -3.979 -1.420 -1.327 0.2546 -0.3490 0.9019 6 H(1) Bbb -0.0029 -1.553 -0.554 -0.518 0.8392 0.5431 -0.0268 Bcc 0.0104 5.532 1.974 1.845 -0.4805 0.7637 0.4311 Baa -0.0073 -0.977 -0.349 -0.326 -0.2639 0.1438 0.9538 7 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 0.7799 0.6137 0.1232 Bcc 0.0107 1.431 0.511 0.477 -0.5676 0.7764 -0.2741 Baa -0.0077 -4.100 -1.463 -1.368 -0.2068 0.5479 0.8106 8 H(1) Bbb -0.0034 -1.829 -0.653 -0.610 0.8967 0.4376 -0.0670 Bcc 0.0111 5.930 2.116 1.978 -0.3914 0.7130 -0.5818 Baa -0.0043 -0.584 -0.208 -0.195 -0.2723 -0.3435 0.8988 9 C(13) Bbb -0.0031 -0.414 -0.148 -0.138 0.7249 0.5410 0.4263 Bcc 0.0074 0.998 0.356 0.333 -0.6327 0.7677 0.1017 Baa -0.0020 -1.065 -0.380 -0.355 0.0649 0.0907 0.9938 10 H(1) Bbb -0.0015 -0.786 -0.280 -0.262 0.7812 0.6150 -0.1072 Bcc 0.0035 1.850 0.660 0.617 -0.6209 0.7833 -0.0310 Baa -0.0034 -1.817 -0.648 -0.606 0.1074 -0.4424 0.8903 11 H(1) Bbb -0.0025 -1.317 -0.470 -0.439 0.7365 0.6370 0.2277 Bcc 0.0059 3.134 1.118 1.045 0.6679 -0.6313 -0.3943 Baa -0.0029 -0.383 -0.137 -0.128 0.3945 0.8858 0.2445 12 C(13) Bbb -0.0024 -0.316 -0.113 -0.105 -0.2967 -0.1290 0.9462 Bcc 0.0052 0.699 0.249 0.233 0.8697 -0.4458 0.2119 Baa -0.0034 -1.792 -0.640 -0.598 -0.1082 -0.3676 0.9237 13 H(1) Bbb -0.0028 -1.515 -0.541 -0.505 0.1034 0.9199 0.3782 Bcc 0.0062 3.308 1.180 1.103 0.9887 -0.1364 0.0615 Baa -0.0012 -0.620 -0.221 -0.207 -0.1036 -0.2371 0.9659 14 H(1) Bbb -0.0011 -0.612 -0.218 -0.204 0.3897 0.8838 0.2588 Bcc 0.0023 1.232 0.440 0.411 0.9151 -0.4033 -0.0009 Baa -0.0017 -0.928 -0.331 -0.310 0.4183 0.9052 0.0759 15 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 -0.3690 0.0930 0.9248 Bcc 0.0034 1.836 0.655 0.612 0.8300 -0.4148 0.3729 Baa -0.5072 36.701 13.096 12.242 -0.0238 0.3514 0.9359 16 O(17) Bbb -0.4504 32.592 11.630 10.872 0.7451 -0.6179 0.2510 Bcc 0.9576 -69.293 -24.726 -23.114 0.6665 0.7033 -0.2471 Baa -0.8283 59.938 21.387 19.993 -0.3769 0.6342 0.6750 17 O(17) Bbb -0.8147 58.948 21.034 19.663 0.6277 -0.3610 0.6897 Bcc 1.6430 -118.886 -42.422 -39.656 0.6811 0.6837 -0.2620 Baa -0.0990 -52.833 -18.852 -17.623 -0.4813 0.6711 -0.5639 18 H(1) Bbb -0.0797 -42.503 -15.166 -14.178 -0.3180 0.4658 0.8258 Bcc 0.1787 95.337 34.019 31.801 0.8168 0.5768 -0.0108 Baa -0.5188 37.541 13.395 12.522 -0.4633 0.3600 0.8098 19 O(17) Bbb -0.4637 33.550 11.972 11.191 -0.0610 0.8987 -0.4344 Bcc 0.9825 -71.091 -25.367 -23.713 0.8841 0.2506 0.3944 Baa -0.8364 60.521 21.595 20.187 -0.4636 0.7286 0.5042 20 O(17) Bbb -0.8268 59.824 21.347 19.955 -0.0660 -0.5959 0.8003 Bcc 1.6632 -120.345 -42.942 -40.143 0.8836 0.3378 0.3244 --------------------------------------------------------------------------------- 1\1\GINC-NODE374\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.1536427534,2.0058742925,-0.5384811887\H,1.4744311838,1 .5742693689,-1.4854594522\H,0.3345062828,2.6994198365,-0.7309777919\H, 1.9824632231,2.5645352328,-0.1078700112\C,0.7007154735,0.9156889731,0. 4063622905\H,0.4769525451,1.3237190984,1.393595636\C,-0.5133796772,0.1 272100978,-0.0932111699\H,-0.4838602148,0.0083994622,-1.1776432439\C,- 1.8316364343,0.731339448,0.348495155\H,-1.8129688908,1.7950862851,0.09 9899122\H,-1.8881963963,0.6672945476,1.4377474037\C,-3.0409233436,0.06 17240615,-0.2884187436\H,-3.0622542413,-1.0020658282,-0.0561504012\H,- 3.9659039948,0.5061519626,0.0760463737\H,-3.0202695208,0.1692875982,-1 .3735902643\O,1.7727584677,-0.0019149525,0.7196397416\O,2.1445335557,- 0.7167733567,-0.3725063727\H,1.2577432736,-1.5016295983,-0.5041920395\ O,-0.4233981168,-1.2010244186,0.4730478576\O,0.2169310721,-2.034821110 9,-0.3841739008\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8338816\S2 =0.757716\S2-1=0.\S2A=0.750035\RMSD=7.028e-09\RMSF=1.313e-05\Dipole=-0 .9166764,1.4523489,-0.1932428\Quadrupole=-0.9861807,-0.1569473,1.14312 8,0.7059885,-0.6878856,0.7680339\PG=C01 [X(C5H11O4)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 3 days 22 hours 22 minutes 19.9 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 17:07:51 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-ts015.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.1536427534,2.0058742925,-0.5384811887 H,0,1.4744311838,1.5742693689,-1.4854594522 H,0,0.3345062828,2.6994198365,-0.7309777919 H,0,1.9824632231,2.5645352328,-0.1078700112 C,0,0.7007154735,0.9156889731,0.4063622905 H,0,0.4769525451,1.3237190984,1.393595636 C,0,-0.5133796772,0.1272100978,-0.0932111699 H,0,-0.4838602148,0.0083994622,-1.1776432439 C,0,-1.8316364343,0.731339448,0.348495155 H,0,-1.8129688908,1.7950862851,0.099899122 H,0,-1.8881963963,0.6672945476,1.4377474037 C,0,-3.0409233436,0.0617240615,-0.2884187436 H,0,-3.0622542413,-1.0020658282,-0.0561504012 H,0,-3.9659039948,0.5061519626,0.0760463737 H,0,-3.0202695208,0.1692875982,-1.3735902643 O,0,1.7727584677,-0.0019149525,0.7196397416 O,0,2.1445335557,-0.7167733567,-0.3725063727 H,0,1.2577432736,-1.5016295983,-0.5041920395 O,0,-0.4233981168,-1.2010244186,0.4730478576 O,0,0.2169310721,-2.0348211109,-0.3841739008 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5121 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5314 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4455 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5159 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4467 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.522 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3572 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1915 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1756 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3565 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6536 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8547 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.234 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3874 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1122 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5469 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9214 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.8811 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.7748 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.9668 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.1477 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.3798 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 111.0241 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.9038 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.2 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8829 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.6968 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.8145 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.8703 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.1889 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.1841 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5464 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2866 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5042 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.8588 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.8099 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.9729 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.0966 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9929 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9882 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.2917 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.4154 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.1558 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.2641 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.7511 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -62.6471 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 61.9386 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.1325 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 57.2205 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -178.1938 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.6034 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 176.9563 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -58.458 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 35.3947 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -89.8416 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 151.574 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 159.804 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 34.5676 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -84.0167 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -90.4647 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 144.299 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 25.7146 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -66.8744 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 175.0502 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 60.185 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 50.2992 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -64.5924 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 172.6009 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -75.0136 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 170.0947 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 47.2881 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 168.5252 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 53.6335 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -69.1732 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -92.9404 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 26.0681 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 145.23 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 58.3855 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 178.4134 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -61.6197 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 179.3299 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -60.6422 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 59.3247 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -63.1282 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 56.8997 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 176.8666 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -74.5118 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 13.6127 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 1.2745 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 59.0865 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 1.153643 2.005874 -0.538481 2 1 0 1.474431 1.574269 -1.485459 3 1 0 0.334506 2.699420 -0.730978 4 1 0 1.982463 2.564535 -0.107870 5 6 0 0.700715 0.915689 0.406362 6 1 0 0.476953 1.323719 1.393596 7 6 0 -0.513380 0.127210 -0.093211 8 1 0 -0.483860 0.008399 -1.177643 9 6 0 -1.831636 0.731339 0.348495 10 1 0 -1.812969 1.795086 0.099899 11 1 0 -1.888196 0.667295 1.437747 12 6 0 -3.040923 0.061724 -0.288419 13 1 0 -3.062254 -1.002066 -0.056150 14 1 0 -3.965904 0.506152 0.076046 15 1 0 -3.020270 0.169288 -1.373590 16 8 0 1.772758 -0.001915 0.719640 17 8 0 2.144534 -0.716773 -0.372506 18 1 0 1.257743 -1.501630 -0.504192 19 8 0 -0.423398 -1.201024 0.473048 20 8 0 0.216931 -2.034821 -0.384174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089016 0.000000 3 H 1.090433 1.770490 0.000000 4 H 1.088334 1.771010 1.766980 0.000000 5 C 1.512077 2.147406 2.146939 2.150815 0.000000 6 H 2.157815 3.057237 2.535085 2.461826 1.091416 7 C 2.550805 2.825549 2.782431 3.488553 1.531437 8 H 2.660799 2.526184 2.847951 3.709582 2.176113 9 C 3.364975 3.873500 3.119419 4.256317 2.539712 10 H 3.041833 3.656381 2.473828 3.878212 2.680647 11 H 3.866531 4.546978 3.711241 4.579352 2.797842 12 C 4.629971 4.910105 4.306602 5.615254 3.900236 13 H 5.201359 5.409431 5.068961 6.178389 4.248722 14 H 5.369969 5.759898 4.894409 6.297129 4.696186 15 H 4.635947 4.710501 4.250769 5.689165 4.191787 16 O 2.448957 2.726870 3.386749 2.704702 1.445481 17 O 2.902107 2.633739 3.882664 3.295950 2.314342 18 H 3.509216 3.235892 4.307275 4.149215 2.642502 19 O 3.714088 3.890985 4.151814 4.506115 2.397614 20 O 4.150718 3.977395 4.748382 4.934321 3.092653 6 7 8 9 10 6 H 0.000000 7 C 2.150113 0.000000 8 H 3.043764 1.091320 0.000000 9 C 2.602447 1.515875 2.160611 0.000000 10 H 2.671999 2.123213 2.567274 1.092568 0.000000 11 H 2.454948 2.127357 3.040818 1.092598 1.751403 12 C 4.098445 2.535916 2.707792 1.521979 2.159446 13 H 4.476273 2.788082 2.987792 2.163990 3.067430 14 H 4.705670 3.477380 3.734183 2.163339 2.509392 15 H 4.606581 2.815251 2.549049 2.166640 2.504390 16 O 1.972469 2.429779 2.948240 3.696900 4.058415 17 O 3.172310 2.802645 2.842987 4.292645 4.711097 18 H 3.491966 2.441086 2.401439 3.906084 4.545606 19 O 2.834143 1.446704 2.047228 2.394301 3.323677 20 O 3.808920 2.300520 2.301185 3.519244 4.361538 11 12 13 14 15 11 H 0.000000 12 C 2.162208 0.000000 13 H 2.529211 1.089060 0.000000 14 H 2.489391 1.089009 1.763173 0.000000 15 H 3.071355 1.090685 1.763372 1.763278 0.000000 16 O 3.790265 4.918512 4.997950 5.796947 5.232976 17 O 4.632016 5.244244 5.224185 6.247735 5.335022 18 H 4.286292 4.579210 4.371806 5.626220 4.674314 19 O 2.562595 3.004297 2.698740 3.952393 3.468655 20 O 3.879741 3.875343 3.453584 4.915736 4.039370 16 17 18 19 20 16 O 0.000000 17 O 1.357211 0.000000 18 H 2.003035 1.191527 0.000000 19 O 2.514314 2.746586 1.967638 0.000000 20 O 2.787779 2.335174 1.175580 1.356491 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 1.144402 2.009634 -0.540111 2 1 0 1.465875 1.580462 -1.487963 3 1 0 0.321079 2.698747 -0.730655 4 1 0 1.970881 2.572599 -0.110608 5 6 0 0.699244 0.916306 0.404794 6 1 0 0.474999 1.322415 1.392709 7 6 0 -0.511351 0.121432 -0.093137 8 1 0 -0.483128 0.003524 -1.177702 9 6 0 -1.832145 0.717926 0.351358 10 1 0 -1.819836 1.781929 0.103462 11 1 0 -1.886383 0.652828 1.440666 12 6 0 -3.038840 0.042034 -0.283840 13 1 0 -3.053841 -1.022016 -0.052267 14 1 0 -3.965616 0.481067 0.082596 15 1 0 -3.020741 0.150448 -1.368972 16 8 0 1.776932 0.004461 0.715508 17 8 0 2.150702 -0.707578 -0.377798 18 1 0 1.268050 -1.497260 -0.508429 19 8 0 -0.412970 -1.206666 0.472043 20 8 0 0.230435 -2.036309 -0.386905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2740607 1.3031866 0.9350988 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 519.5486444871 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 = 519.5366653372 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts015.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 = 0.7577 S= 0.5039 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) = -497.833881603 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, 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 0.98204382D+02 **** Warning!!: The largest beta MO coefficient is 0.10056329D+03 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= 1.02D+02 6.25D+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= 2.10D+01 5.28D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.60D+00 2.24D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.91D-02 1.67D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 4.95D-04 2.67D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 8.70D-06 2.46D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-07 2.59D-05. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-09 2.06D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-11 2.18D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-13 2.29D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.74D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 94.65 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 -- -19.35651 -19.35340 -19.32440 -19.32061 -10.36572 Alpha occ. eigenvalues -- -10.36311 -10.30902 -10.29643 -10.28743 -1.29662 Alpha occ. eigenvalues -- -1.26459 -1.03795 -0.97772 -0.90824 -0.86765 Alpha occ. eigenvalues -- -0.80037 -0.73421 -0.70241 -0.66630 -0.62480 Alpha occ. eigenvalues -- -0.61452 -0.59067 -0.56125 -0.54482 -0.53655 Alpha occ. eigenvalues -- -0.52755 -0.51750 -0.49548 -0.48795 -0.47696 Alpha occ. eigenvalues -- -0.45552 -0.44774 -0.44084 -0.40330 -0.38313 Alpha occ. eigenvalues -- -0.37033 -0.35350 Alpha virt. eigenvalues -- 0.02528 0.03367 0.03483 0.04521 0.05178 Alpha virt. eigenvalues -- 0.05467 0.05898 0.06315 0.07665 0.07789 Alpha virt. eigenvalues -- 0.07957 0.08863 0.10311 0.10875 0.11365 Alpha virt. eigenvalues -- 0.11790 0.11897 0.12113 0.12731 0.12926 Alpha virt. eigenvalues -- 0.13708 0.14000 0.14215 0.15050 0.15250 Alpha virt. eigenvalues -- 0.15329 0.15954 0.16065 0.16511 0.17371 Alpha virt. eigenvalues -- 0.18089 0.19102 0.19762 0.20096 0.20730 Alpha virt. eigenvalues -- 0.21026 0.21676 0.22166 0.22587 0.23226 Alpha virt. eigenvalues -- 0.23684 0.24228 0.24425 0.25103 0.25301 Alpha virt. eigenvalues -- 0.26001 0.26160 0.26689 0.27361 0.27669 Alpha virt. eigenvalues -- 0.27863 0.29640 0.30051 0.30507 0.30827 Alpha virt. eigenvalues -- 0.30988 0.31941 0.32452 0.32728 0.33029 Alpha virt. eigenvalues -- 0.33498 0.34016 0.34283 0.35255 0.35527 Alpha virt. eigenvalues -- 0.36066 0.36663 0.37170 0.37462 0.38063 Alpha virt. eigenvalues -- 0.38553 0.39186 0.39319 0.39781 0.40389 Alpha virt. eigenvalues -- 0.40825 0.41290 0.41441 0.42022 0.42406 Alpha virt. eigenvalues -- 0.43147 0.43371 0.43673 0.44341 0.44883 Alpha virt. eigenvalues -- 0.45269 0.45575 0.45830 0.46755 0.47221 Alpha virt. eigenvalues -- 0.47519 0.48059 0.48232 0.49736 0.49990 Alpha virt. eigenvalues -- 0.50800 0.51191 0.51458 0.51855 0.52224 Alpha virt. eigenvalues -- 0.53452 0.53691 0.54249 0.54883 0.55697 Alpha virt. eigenvalues -- 0.56666 0.57143 0.57541 0.58311 0.58454 Alpha virt. eigenvalues -- 0.59203 0.59659 0.60051 0.60637 0.61731 Alpha virt. eigenvalues -- 0.62195 0.62541 0.62917 0.63582 0.64605 Alpha virt. eigenvalues -- 0.65149 0.65854 0.67447 0.68599 0.69112 Alpha virt. eigenvalues -- 0.70712 0.71050 0.71576 0.72067 0.73230 Alpha virt. eigenvalues -- 0.74163 0.74590 0.74942 0.75157 0.75513 Alpha virt. eigenvalues -- 0.76729 0.77506 0.78657 0.78951 0.79474 Alpha virt. eigenvalues -- 0.79889 0.80260 0.81608 0.82535 0.83186 Alpha virt. eigenvalues -- 0.83889 0.84206 0.84728 0.86135 0.86335 Alpha virt. eigenvalues -- 0.86994 0.88083 0.88549 0.88833 0.89529 Alpha virt. eigenvalues -- 0.90088 0.90700 0.90824 0.91844 0.92654 Alpha virt. eigenvalues -- 0.92960 0.93696 0.94210 0.94782 0.95614 Alpha virt. eigenvalues -- 0.96896 0.97193 0.97449 0.98048 0.98349 Alpha virt. eigenvalues -- 0.98774 1.00768 1.01366 1.01408 1.02254 Alpha virt. eigenvalues -- 1.02518 1.03788 1.04072 1.04689 1.04888 Alpha virt. eigenvalues -- 1.05427 1.06621 1.07456 1.07990 1.08284 Alpha virt. eigenvalues -- 1.09451 1.09775 1.10390 1.10840 1.11361 Alpha virt. eigenvalues -- 1.12259 1.12886 1.13592 1.14295 1.15525 Alpha virt. eigenvalues -- 1.16367 1.17547 1.18158 1.18419 1.18743 Alpha virt. eigenvalues -- 1.20246 1.20647 1.21657 1.23063 1.23614 Alpha virt. eigenvalues -- 1.24004 1.24497 1.25955 1.26153 1.26938 Alpha virt. eigenvalues -- 1.27477 1.28328 1.29244 1.29571 1.30476 Alpha virt. eigenvalues -- 1.31008 1.32099 1.33336 1.33587 1.35104 Alpha virt. eigenvalues -- 1.35613 1.37039 1.37955 1.38136 1.39107 Alpha virt. eigenvalues -- 1.39780 1.41437 1.42063 1.42698 1.43115 Alpha virt. eigenvalues -- 1.43615 1.44934 1.45214 1.46167 1.47431 Alpha virt. eigenvalues -- 1.48004 1.48344 1.49582 1.50604 1.51015 Alpha virt. eigenvalues -- 1.51905 1.52334 1.53123 1.53586 1.53734 Alpha virt. eigenvalues -- 1.54628 1.55634 1.56390 1.56646 1.57450 Alpha virt. eigenvalues -- 1.58265 1.58861 1.60259 1.60351 1.60801 Alpha virt. eigenvalues -- 1.62071 1.63004 1.63351 1.64859 1.65207 Alpha virt. eigenvalues -- 1.65956 1.66769 1.67614 1.68309 1.69154 Alpha virt. eigenvalues -- 1.69974 1.71316 1.71482 1.72519 1.73523 Alpha virt. eigenvalues -- 1.74219 1.74263 1.75104 1.75728 1.76300 Alpha virt. eigenvalues -- 1.76906 1.78458 1.78866 1.79518 1.80020 Alpha virt. eigenvalues -- 1.80411 1.82785 1.83397 1.83894 1.84636 Alpha virt. eigenvalues -- 1.85640 1.86422 1.87618 1.90014 1.90258 Alpha virt. eigenvalues -- 1.90470 1.91263 1.91697 1.94465 1.95123 Alpha virt. eigenvalues -- 1.95561 1.97224 1.98172 1.99210 1.99966 Alpha virt. eigenvalues -- 2.01695 2.02783 2.04165 2.04521 2.07254 Alpha virt. eigenvalues -- 2.07688 2.07947 2.09586 2.10285 2.11101 Alpha virt. eigenvalues -- 2.11601 2.13386 2.13906 2.14802 2.16127 Alpha virt. eigenvalues -- 2.16599 2.18325 2.18814 2.19702 2.20907 Alpha virt. eigenvalues -- 2.22627 2.23673 2.24315 2.25169 2.25434 Alpha virt. eigenvalues -- 2.27052 2.28653 2.29099 2.30094 2.31916 Alpha virt. eigenvalues -- 2.33737 2.34352 2.35332 2.36553 2.38328 Alpha virt. eigenvalues -- 2.39796 2.41464 2.42739 2.43660 2.46045 Alpha virt. eigenvalues -- 2.47032 2.48830 2.49795 2.52113 2.52859 Alpha virt. eigenvalues -- 2.54392 2.55233 2.56637 2.59788 2.61178 Alpha virt. eigenvalues -- 2.62350 2.64964 2.65727 2.68638 2.70617 Alpha virt. eigenvalues -- 2.72934 2.74556 2.75949 2.78106 2.79102 Alpha virt. eigenvalues -- 2.82077 2.82369 2.82943 2.87260 2.88383 Alpha virt. eigenvalues -- 2.90582 2.91263 2.92250 2.92911 2.95841 Alpha virt. eigenvalues -- 2.97039 2.99931 3.02377 3.05042 3.06814 Alpha virt. eigenvalues -- 3.07302 3.08755 3.09437 3.11450 3.13692 Alpha virt. eigenvalues -- 3.14816 3.17940 3.18554 3.20015 3.21681 Alpha virt. eigenvalues -- 3.23087 3.26092 3.26437 3.27374 3.28924 Alpha virt. eigenvalues -- 3.30727 3.31617 3.33262 3.34482 3.35389 Alpha virt. eigenvalues -- 3.37664 3.39142 3.41834 3.42594 3.43525 Alpha virt. eigenvalues -- 3.44448 3.44591 3.46154 3.48551 3.48698 Alpha virt. eigenvalues -- 3.50794 3.52112 3.52491 3.54379 3.54660 Alpha virt. eigenvalues -- 3.55277 3.56033 3.58270 3.59070 3.59560 Alpha virt. eigenvalues -- 3.61041 3.63438 3.63652 3.65770 3.67043 Alpha virt. eigenvalues -- 3.69037 3.69646 3.70401 3.70711 3.72111 Alpha virt. eigenvalues -- 3.73618 3.74089 3.75460 3.76849 3.79188 Alpha virt. eigenvalues -- 3.79715 3.80965 3.82232 3.83976 3.86799 Alpha virt. eigenvalues -- 3.87615 3.88879 3.90676 3.92324 3.96267 Alpha virt. eigenvalues -- 3.97309 3.99182 4.00042 4.01323 4.01461 Alpha virt. eigenvalues -- 4.02440 4.03242 4.03575 4.04573 4.05496 Alpha virt. eigenvalues -- 4.06547 4.07004 4.08933 4.10602 4.11147 Alpha virt. eigenvalues -- 4.11522 4.14140 4.15447 4.16018 4.19040 Alpha virt. eigenvalues -- 4.20422 4.21345 4.23250 4.24965 4.26617 Alpha virt. eigenvalues -- 4.28326 4.28564 4.30589 4.33294 4.34502 Alpha virt. eigenvalues -- 4.37558 4.38482 4.40078 4.41757 4.42175 Alpha virt. eigenvalues -- 4.43943 4.45420 4.46292 4.48625 4.49912 Alpha virt. eigenvalues -- 4.51899 4.52586 4.54446 4.56342 4.58078 Alpha virt. eigenvalues -- 4.59323 4.59768 4.60779 4.62380 4.63050 Alpha virt. eigenvalues -- 4.64856 4.65064 4.68668 4.69656 4.71769 Alpha virt. eigenvalues -- 4.73041 4.74499 4.75509 4.77400 4.80369 Alpha virt. eigenvalues -- 4.82639 4.83035 4.86220 4.87946 4.89269 Alpha virt. eigenvalues -- 4.90300 4.90653 4.93147 4.94947 4.97199 Alpha virt. eigenvalues -- 4.97959 4.98881 5.02498 5.02633 5.03471 Alpha virt. eigenvalues -- 5.06409 5.07149 5.07255 5.09298 5.10650 Alpha virt. eigenvalues -- 5.12514 5.14147 5.16509 5.17405 5.18946 Alpha virt. eigenvalues -- 5.20021 5.23314 5.24422 5.24801 5.27346 Alpha virt. eigenvalues -- 5.27629 5.30538 5.33078 5.35765 5.38955 Alpha virt. eigenvalues -- 5.41779 5.43197 5.45062 5.46999 5.47893 Alpha virt. eigenvalues -- 5.50643 5.55264 5.57171 5.58674 5.62937 Alpha virt. eigenvalues -- 5.66074 5.68840 5.70763 5.72441 5.75218 Alpha virt. eigenvalues -- 5.76937 5.78323 5.84124 5.87041 5.88696 Alpha virt. eigenvalues -- 5.92374 5.93240 5.94835 5.96566 5.99571 Alpha virt. eigenvalues -- 6.00870 6.04905 6.08140 6.10301 6.12468 Alpha virt. eigenvalues -- 6.18609 6.21244 6.24785 6.28976 6.32977 Alpha virt. eigenvalues -- 6.37098 6.37914 6.41554 6.45034 6.47616 Alpha virt. eigenvalues -- 6.49042 6.51593 6.53157 6.55676 6.56942 Alpha virt. eigenvalues -- 6.59255 6.59471 6.64683 6.65320 6.67861 Alpha virt. eigenvalues -- 6.71878 6.73494 6.75875 6.77472 6.85645 Alpha virt. eigenvalues -- 6.91674 6.92824 6.93147 7.00279 7.01227 Alpha virt. eigenvalues -- 7.03008 7.03750 7.06713 7.08988 7.09372 Alpha virt. eigenvalues -- 7.12834 7.14464 7.14964 7.19245 7.21118 Alpha virt. eigenvalues -- 7.29471 7.34568 7.38157 7.40513 7.48123 Alpha virt. eigenvalues -- 7.52479 7.55200 7.64286 7.79550 7.82888 Alpha virt. eigenvalues -- 7.88940 8.00717 8.09986 8.37263 8.46547 Alpha virt. eigenvalues -- 8.62372 14.23458 14.86057 15.26429 15.50457 Alpha virt. eigenvalues -- 17.38154 17.47457 18.15435 18.41594 19.03688 Beta occ. eigenvalues -- -19.35120 -19.34827 -19.31530 -19.31156 -10.36571 Beta occ. eigenvalues -- -10.36323 -10.30902 -10.29643 -10.28742 -1.28102 Beta occ. eigenvalues -- -1.24827 -1.02249 -0.95793 -0.90261 -0.86440 Beta occ. eigenvalues -- -0.79748 -0.73069 -0.69890 -0.65241 -0.61013 Beta occ. eigenvalues -- -0.60697 -0.58157 -0.55636 -0.53706 -0.52319 Beta occ. eigenvalues -- -0.51154 -0.50331 -0.48914 -0.47356 -0.46631 Beta occ. eigenvalues -- -0.44773 -0.44609 -0.43807 -0.39381 -0.36159 Beta occ. eigenvalues -- -0.33381 Beta virt. eigenvalues -- -0.09027 0.02525 0.03365 0.03494 0.04521 Beta virt. eigenvalues -- 0.05173 0.05485 0.05916 0.06308 0.07661 Beta virt. eigenvalues -- 0.07797 0.07959 0.08951 0.10322 0.10974 Beta virt. eigenvalues -- 0.11390 0.11840 0.11987 0.12225 0.12791 Beta virt. eigenvalues -- 0.13057 0.13884 0.14099 0.14244 0.15084 Beta virt. eigenvalues -- 0.15355 0.15435 0.15996 0.16183 0.16598 Beta virt. eigenvalues -- 0.17560 0.18238 0.19131 0.19857 0.20163 Beta virt. eigenvalues -- 0.20931 0.21063 0.21747 0.22305 0.22655 Beta virt. eigenvalues -- 0.23316 0.23716 0.24332 0.24513 0.25124 Beta virt. eigenvalues -- 0.25307 0.26009 0.26186 0.26781 0.27426 Beta virt. eigenvalues -- 0.27698 0.27931 0.29688 0.30167 0.30534 Beta virt. eigenvalues -- 0.30900 0.31030 0.31989 0.32479 0.32733 Beta virt. eigenvalues -- 0.33108 0.33538 0.34053 0.34316 0.35322 Beta virt. eigenvalues -- 0.35663 0.36193 0.36725 0.37238 0.37476 Beta virt. eigenvalues -- 0.38130 0.38642 0.39216 0.39323 0.40183 Beta virt. eigenvalues -- 0.40436 0.40895 0.41425 0.41577 0.42035 Beta virt. eigenvalues -- 0.42453 0.43262 0.43386 0.43695 0.44400 Beta virt. eigenvalues -- 0.44998 0.45308 0.45633 0.45858 0.46757 Beta virt. eigenvalues -- 0.47271 0.47568 0.48195 0.48286 0.49900 Beta virt. eigenvalues -- 0.50189 0.51051 0.51311 0.51493 0.51891 Beta virt. eigenvalues -- 0.52262 0.53484 0.53709 0.54295 0.54902 Beta virt. eigenvalues -- 0.55722 0.56699 0.57167 0.57575 0.58389 Beta virt. eigenvalues -- 0.58478 0.59270 0.59741 0.60124 0.60676 Beta virt. eigenvalues -- 0.61829 0.62211 0.62589 0.62988 0.63696 Beta virt. eigenvalues -- 0.64652 0.65337 0.65947 0.67531 0.68677 Beta virt. eigenvalues -- 0.69152 0.70746 0.71100 0.71625 0.72094 Beta virt. eigenvalues -- 0.73255 0.74184 0.74611 0.74985 0.75255 Beta virt. eigenvalues -- 0.75604 0.76795 0.77556 0.78820 0.78988 Beta virt. eigenvalues -- 0.79506 0.79935 0.80294 0.81636 0.82598 Beta virt. eigenvalues -- 0.83265 0.83941 0.84257 0.84798 0.86161 Beta virt. eigenvalues -- 0.86363 0.87037 0.88126 0.88634 0.88880 Beta virt. eigenvalues -- 0.89630 0.90148 0.90799 0.90907 0.91950 Beta virt. eigenvalues -- 0.92776 0.93029 0.93767 0.94251 0.94823 Beta virt. eigenvalues -- 0.95677 0.96953 0.97269 0.97565 0.98147 Beta virt. eigenvalues -- 0.98412 0.99036 1.00891 1.01405 1.01514 Beta virt. eigenvalues -- 1.02300 1.02604 1.03867 1.04133 1.04719 Beta virt. eigenvalues -- 1.04979 1.05481 1.06805 1.07506 1.08031 Beta virt. eigenvalues -- 1.08339 1.09495 1.09812 1.10478 1.10889 Beta virt. eigenvalues -- 1.11394 1.12330 1.12941 1.13645 1.14337 Beta virt. eigenvalues -- 1.15571 1.16443 1.17586 1.18209 1.18476 Beta virt. eigenvalues -- 1.18834 1.20297 1.20691 1.21697 1.23100 Beta virt. eigenvalues -- 1.23732 1.24088 1.24590 1.25990 1.26185 Beta virt. eigenvalues -- 1.27045 1.27502 1.28407 1.29356 1.29647 Beta virt. eigenvalues -- 1.30534 1.31037 1.32221 1.33400 1.33716 Beta virt. eigenvalues -- 1.35120 1.35658 1.37091 1.38000 1.38285 Beta virt. eigenvalues -- 1.39156 1.39861 1.41487 1.42202 1.42788 Beta virt. eigenvalues -- 1.43256 1.43685 1.45055 1.45299 1.46249 Beta virt. eigenvalues -- 1.47460 1.48203 1.48415 1.49669 1.50709 Beta virt. eigenvalues -- 1.51073 1.51957 1.52404 1.53167 1.53670 Beta virt. eigenvalues -- 1.53857 1.54691 1.55680 1.56458 1.56710 Beta virt. eigenvalues -- 1.57513 1.58323 1.58896 1.60322 1.60399 Beta virt. eigenvalues -- 1.60900 1.62096 1.63094 1.63402 1.65000 Beta virt. eigenvalues -- 1.65266 1.66007 1.66924 1.67743 1.68423 Beta virt. eigenvalues -- 1.69240 1.70052 1.71397 1.71527 1.72627 Beta virt. eigenvalues -- 1.73632 1.74280 1.74414 1.75221 1.75855 Beta virt. eigenvalues -- 1.76401 1.77036 1.78575 1.79061 1.79563 Beta virt. eigenvalues -- 1.80111 1.80705 1.82916 1.83547 1.84008 Beta virt. eigenvalues -- 1.84838 1.85807 1.86552 1.87750 1.90107 Beta virt. eigenvalues -- 1.90340 1.90565 1.91405 1.91829 1.94573 Beta virt. eigenvalues -- 1.95239 1.95657 1.97303 1.98324 1.99400 Beta virt. eigenvalues -- 2.00080 2.01791 2.02912 2.04304 2.04622 Beta virt. eigenvalues -- 2.07386 2.07874 2.08079 2.09755 2.10442 Beta virt. eigenvalues -- 2.11190 2.11678 2.13446 2.14049 2.14935 Beta virt. eigenvalues -- 2.16294 2.16724 2.18403 2.19003 2.19889 Beta virt. eigenvalues -- 2.21071 2.22882 2.23857 2.24700 2.25430 Beta virt. eigenvalues -- 2.25582 2.27341 2.28829 2.29354 2.30280 Beta virt. eigenvalues -- 2.32169 2.34106 2.34697 2.35738 2.36829 Beta virt. eigenvalues -- 2.38745 2.39989 2.41756 2.43036 2.43900 Beta virt. eigenvalues -- 2.46341 2.47325 2.49236 2.50150 2.52396 Beta virt. eigenvalues -- 2.53063 2.54602 2.55381 2.57080 2.60145 Beta virt. eigenvalues -- 2.61568 2.62801 2.65415 2.66034 2.69061 Beta virt. eigenvalues -- 2.70900 2.73494 2.74909 2.76237 2.78447 Beta virt. eigenvalues -- 2.79404 2.82352 2.82760 2.83302 2.87567 Beta virt. eigenvalues -- 2.88932 2.90871 2.91593 2.92626 2.93306 Beta virt. eigenvalues -- 2.96160 2.97346 3.00200 3.02734 3.05218 Beta virt. eigenvalues -- 3.07082 3.07655 3.09042 3.09721 3.11948 Beta virt. eigenvalues -- 3.13964 3.15029 3.18175 3.18771 3.20528 Beta virt. eigenvalues -- 3.21969 3.23230 3.26202 3.26662 3.27686 Beta virt. eigenvalues -- 3.29081 3.30930 3.31741 3.33534 3.34898 Beta virt. eigenvalues -- 3.35551 3.37907 3.39261 3.41873 3.42659 Beta virt. eigenvalues -- 3.43742 3.44563 3.44828 3.46345 3.48686 Beta virt. eigenvalues -- 3.49003 3.50961 3.52185 3.52604 3.54513 Beta virt. eigenvalues -- 3.54746 3.55382 3.56068 3.58425 3.59144 Beta virt. eigenvalues -- 3.59707 3.61110 3.63537 3.63702 3.65840 Beta virt. eigenvalues -- 3.67160 3.69078 3.69676 3.70443 3.70787 Beta virt. eigenvalues -- 3.72168 3.73647 3.74127 3.75498 3.76935 Beta virt. eigenvalues -- 3.79220 3.79784 3.80990 3.82281 3.84048 Beta virt. eigenvalues -- 3.86853 3.87613 3.88959 3.90762 3.92375 Beta virt. eigenvalues -- 3.96318 3.97366 3.99223 4.00047 4.01335 Beta virt. eigenvalues -- 4.01467 4.02482 4.03267 4.03670 4.04615 Beta virt. eigenvalues -- 4.05491 4.06621 4.06996 4.09034 4.10680 Beta virt. eigenvalues -- 4.11237 4.11585 4.14222 4.15494 4.16086 Beta virt. eigenvalues -- 4.19074 4.20411 4.21368 4.23335 4.25041 Beta virt. eigenvalues -- 4.26669 4.28430 4.28701 4.30678 4.33352 Beta virt. eigenvalues -- 4.34665 4.37895 4.38583 4.40198 4.41808 Beta virt. eigenvalues -- 4.42305 4.44680 4.45648 4.46330 4.48766 Beta virt. eigenvalues -- 4.49971 4.52059 4.52857 4.54592 4.56429 Beta virt. eigenvalues -- 4.58297 4.59513 4.59847 4.60852 4.62514 Beta virt. eigenvalues -- 4.63115 4.64950 4.65140 4.68920 4.69917 Beta virt. eigenvalues -- 4.72162 4.73343 4.74745 4.75610 4.77514 Beta virt. eigenvalues -- 4.80511 4.82874 4.83228 4.86277 4.88185 Beta virt. eigenvalues -- 4.89395 4.90376 4.90859 4.93378 4.95067 Beta virt. eigenvalues -- 4.97251 4.98043 4.99005 5.02585 5.02779 Beta virt. eigenvalues -- 5.03575 5.06501 5.07264 5.07323 5.09430 Beta virt. eigenvalues -- 5.10681 5.12642 5.14254 5.16681 5.17520 Beta virt. eigenvalues -- 5.19210 5.20059 5.23428 5.24451 5.24898 Beta virt. eigenvalues -- 5.27384 5.27873 5.30621 5.33159 5.35827 Beta virt. eigenvalues -- 5.38981 5.41856 5.43222 5.45119 5.47074 Beta virt. eigenvalues -- 5.48004 5.50694 5.55305 5.57241 5.58756 Beta virt. eigenvalues -- 5.63052 5.66473 5.68955 5.71020 5.73744 Beta virt. eigenvalues -- 5.75533 5.77215 5.78493 5.84551 5.87165 Beta virt. eigenvalues -- 5.88893 5.92698 5.93267 5.94996 5.96723 Beta virt. eigenvalues -- 5.99710 6.01061 6.05185 6.08553 6.10978 Beta virt. eigenvalues -- 6.13148 6.19599 6.22108 6.25448 6.29712 Beta virt. eigenvalues -- 6.33725 6.37691 6.38635 6.42212 6.46424 Beta virt. eigenvalues -- 6.47732 6.49623 6.52232 6.53664 6.56532 Beta virt. eigenvalues -- 6.58097 6.59808 6.60082 6.65111 6.66262 Beta virt. eigenvalues -- 6.68884 6.72941 6.74644 6.76977 6.78860 Beta virt. eigenvalues -- 6.86883 6.92873 6.94455 6.95454 7.01908 Beta virt. eigenvalues -- 7.03176 7.04646 7.05380 7.08485 7.10722 Beta virt. eigenvalues -- 7.10858 7.13574 7.15423 7.16104 7.20836 Beta virt. eigenvalues -- 7.23142 7.31321 7.36413 7.39920 7.42163 Beta virt. eigenvalues -- 7.49800 7.54228 7.56829 7.66302 7.80421 Beta virt. eigenvalues -- 7.83856 7.90350 8.02190 8.11577 8.37883 Beta virt. eigenvalues -- 8.47150 8.64183 14.24681 14.87191 15.27182 Beta virt. eigenvalues -- 15.51268 17.38162 17.47472 18.15440 18.41616 Beta virt. eigenvalues -- 19.03698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.198250 0.415756 0.313485 0.482829 -0.369874 -0.153601 2 H 0.415756 0.381053 -0.022139 0.019680 -0.030224 -0.009322 3 H 0.313485 -0.022139 0.377980 -0.014761 0.024107 0.001914 4 H 0.482829 0.019680 -0.014761 0.361557 -0.064145 -0.020054 5 C -0.369874 -0.030224 0.024107 -0.064145 6.872278 0.457021 6 H -0.153601 -0.009322 0.001914 -0.020054 0.457021 0.552117 7 C 0.094985 -0.014543 -0.021888 0.012606 -0.516504 -0.176206 8 H -0.024268 -0.011594 0.010438 -0.004316 -0.075974 0.010203 9 C -0.015583 -0.004946 0.012827 -0.001789 -0.063823 0.001893 10 H 0.015223 0.002733 0.000566 0.000058 -0.026065 0.006263 11 H 0.007324 -0.000087 0.006149 -0.000094 -0.049423 -0.031544 12 C 0.006568 0.000029 -0.001557 0.000586 -0.051437 0.004888 13 H 0.000253 -0.000063 0.000036 0.000022 0.002457 0.001193 14 H -0.000633 0.000053 -0.000192 -0.000085 -0.001227 -0.000481 15 H 0.000048 0.000315 -0.001029 0.000215 0.005302 0.001591 16 O 0.096300 0.001731 -0.005755 0.008133 -0.447762 -0.025594 17 O -0.000817 0.003546 -0.002305 0.005002 -0.094491 -0.009871 18 H 0.021086 -0.001061 0.000400 0.001893 -0.034953 0.002301 19 O -0.010538 0.001964 0.002419 -0.002415 0.142825 0.016370 20 O -0.001860 -0.002656 0.000124 -0.000289 0.008574 0.004189 7 8 9 10 11 12 1 C 0.094985 -0.024268 -0.015583 0.015223 0.007324 0.006568 2 H -0.014543 -0.011594 -0.004946 0.002733 -0.000087 0.000029 3 H -0.021888 0.010438 0.012827 0.000566 0.006149 -0.001557 4 H 0.012606 -0.004316 -0.001789 0.000058 -0.000094 0.000586 5 C -0.516504 -0.075974 -0.063823 -0.026065 -0.049423 -0.051437 6 H -0.176206 0.010203 0.001893 0.006263 -0.031544 0.004888 7 C 6.280911 0.126128 -0.256133 -0.066118 -0.098189 0.073847 8 H 0.126128 0.567561 -0.020120 -0.007091 0.013464 -0.039276 9 C -0.256133 -0.020120 5.993609 0.390889 0.536211 -0.037321 10 H -0.066118 -0.007091 0.390889 0.441436 -0.055360 -0.018067 11 H -0.098189 0.013464 0.536211 -0.055360 0.549058 -0.059763 12 C 0.073847 -0.039276 -0.037321 -0.018067 -0.059763 5.930506 13 H -0.011733 -0.008949 0.012987 0.004886 -0.009002 0.380595 14 H -0.000668 -0.001471 -0.032870 -0.010868 0.001261 0.433252 15 H -0.002893 -0.012980 0.005939 -0.003155 -0.010325 0.390227 16 O 0.156819 0.010263 0.002375 0.002954 0.000701 0.001208 17 O 0.012530 -0.003495 -0.002620 0.001674 -0.001873 0.007825 18 H -0.030455 0.018213 0.010532 0.000971 0.000461 0.001859 19 O -0.197875 -0.089655 0.044842 -0.006232 0.013801 0.011840 20 O -0.119613 0.044866 -0.015332 0.004267 -0.006920 0.005397 13 14 15 16 17 18 1 C 0.000253 -0.000633 0.000048 0.096300 -0.000817 0.021086 2 H -0.000063 0.000053 0.000315 0.001731 0.003546 -0.001061 3 H 0.000036 -0.000192 -0.001029 -0.005755 -0.002305 0.000400 4 H 0.000022 -0.000085 0.000215 0.008133 0.005002 0.001893 5 C 0.002457 -0.001227 0.005302 -0.447762 -0.094491 -0.034953 6 H 0.001193 -0.000481 0.001591 -0.025594 -0.009871 0.002301 7 C -0.011733 -0.000668 -0.002893 0.156819 0.012530 -0.030455 8 H -0.008949 -0.001471 -0.012980 0.010263 -0.003495 0.018213 9 C 0.012987 -0.032870 0.005939 0.002375 -0.002620 0.010532 10 H 0.004886 -0.010868 -0.003155 0.002954 0.001674 0.000971 11 H -0.009002 0.001261 -0.010325 0.000701 -0.001873 0.000461 12 C 0.380595 0.433252 0.390227 0.001208 0.007825 0.001859 13 H 0.358140 -0.016455 0.013502 0.000291 0.000332 0.000249 14 H -0.016455 0.376621 0.002698 -0.000017 0.000315 -0.000170 15 H 0.013502 0.002698 0.358107 -0.000008 0.000375 -0.000189 16 O 0.000291 -0.000017 -0.000008 8.840282 -0.286307 0.027551 17 O 0.000332 0.000315 0.000375 -0.286307 8.916693 0.055520 18 H 0.000249 -0.000170 -0.000189 0.027551 0.055520 0.489487 19 O -0.016806 0.004664 0.000094 -0.019073 0.033544 0.024360 20 O 0.005015 -0.001017 -0.003281 0.041291 -0.211965 0.081796 19 20 1 C -0.010538 -0.001860 2 H 0.001964 -0.002656 3 H 0.002419 0.000124 4 H -0.002415 -0.000289 5 C 0.142825 0.008574 6 H 0.016370 0.004189 7 C -0.197875 -0.119613 8 H -0.089655 0.044866 9 C 0.044842 -0.015332 10 H -0.006232 0.004267 11 H 0.013801 -0.006920 12 C 0.011840 0.005397 13 H -0.016806 0.005015 14 H 0.004664 -0.001017 15 H 0.000094 -0.003281 16 O -0.019073 0.041291 17 O 0.033544 -0.211965 18 H 0.024360 0.081796 19 O 8.769244 -0.297359 20 O -0.297359 8.900631 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.012976 -0.001039 0.003336 -0.001914 0.012523 0.001737 2 H -0.001039 0.002743 0.000501 0.000228 -0.004735 -0.000950 3 H 0.003336 0.000501 -0.000449 0.000506 -0.004099 0.000141 4 H -0.001914 0.000228 0.000506 0.001032 0.000720 -0.000426 5 C 0.012523 -0.004735 -0.004099 0.000720 0.005443 -0.003048 6 H 0.001737 -0.000950 0.000141 -0.000426 -0.003048 -0.000825 7 C 0.000232 0.004902 0.000825 0.000947 -0.015739 0.002591 8 H -0.000597 -0.000816 -0.000449 -0.000285 0.011188 0.002567 9 C -0.000680 -0.000903 -0.000542 0.000014 0.000285 -0.001421 10 H -0.000315 0.000207 0.000536 0.000068 -0.001297 -0.000980 11 H -0.000064 0.000038 -0.000104 -0.000046 0.001949 0.001362 12 C 0.000258 0.000090 -0.000076 0.000049 -0.000202 -0.000342 13 H 0.000072 -0.000007 0.000014 -0.000011 -0.000014 -0.000001 14 H -0.000021 -0.000007 -0.000062 0.000019 0.000304 -0.000020 15 H -0.000095 -0.000085 0.000014 -0.000006 -0.000359 -0.000090 16 O -0.007722 0.001351 0.000512 0.000232 0.000370 0.005789 17 O 0.005046 -0.002013 0.000377 -0.000336 -0.003050 -0.001111 18 H -0.003108 -0.000168 0.000007 -0.000250 -0.002456 -0.000488 19 O 0.001049 -0.000008 -0.000012 0.000227 -0.017914 -0.000935 20 O -0.000171 -0.000705 -0.000194 -0.000016 0.022804 0.000679 7 8 9 10 11 12 1 C 0.000232 -0.000597 -0.000680 -0.000315 -0.000064 0.000258 2 H 0.004902 -0.000816 -0.000903 0.000207 0.000038 0.000090 3 H 0.000825 -0.000449 -0.000542 0.000536 -0.000104 -0.000076 4 H 0.000947 -0.000285 0.000014 0.000068 -0.000046 0.000049 5 C -0.015739 0.011188 0.000285 -0.001297 0.001949 -0.000202 6 H 0.002591 0.002567 -0.001421 -0.000980 0.001362 -0.000342 7 C 0.009052 -0.011762 -0.002033 0.005929 -0.001639 -0.001559 8 H -0.011762 0.003520 -0.001192 -0.002167 -0.000129 0.000316 9 C -0.002033 -0.001192 0.003155 -0.004080 0.002112 0.002591 10 H 0.005929 -0.002167 -0.004080 0.003851 0.002187 0.000079 11 H -0.001639 -0.000129 0.002112 0.002187 -0.004864 -0.000607 12 C -0.001559 0.000316 0.002591 0.000079 -0.000607 -0.000888 13 H 0.002549 0.000366 -0.000533 0.000953 -0.000141 -0.000067 14 H -0.003103 0.000266 0.000549 -0.002054 0.000332 -0.000181 15 H -0.002766 0.000814 0.000524 -0.001112 0.000170 0.000509 16 O -0.012923 0.002209 0.000402 -0.000395 -0.000002 -0.000620 17 O 0.015801 -0.000486 -0.000223 0.000202 0.000196 0.000618 18 H 0.007062 -0.001760 -0.002864 0.000017 -0.000211 0.000458 19 O 0.012545 -0.001634 0.003791 -0.001809 -0.001335 0.000071 20 O -0.017024 0.001368 0.002499 0.000159 0.000443 -0.000660 13 14 15 16 17 18 1 C 0.000072 -0.000021 -0.000095 -0.007722 0.005046 -0.003108 2 H -0.000007 -0.000007 -0.000085 0.001351 -0.002013 -0.000168 3 H 0.000014 -0.000062 0.000014 0.000512 0.000377 0.000007 4 H -0.000011 0.000019 -0.000006 0.000232 -0.000336 -0.000250 5 C -0.000014 0.000304 -0.000359 0.000370 -0.003050 -0.002456 6 H -0.000001 -0.000020 -0.000090 0.005789 -0.001111 -0.000488 7 C 0.002549 -0.003103 -0.002766 -0.012923 0.015801 0.007062 8 H 0.000366 0.000266 0.000814 0.002209 -0.000486 -0.001760 9 C -0.000533 0.000549 0.000524 0.000402 -0.000223 -0.002864 10 H 0.000953 -0.002054 -0.001112 -0.000395 0.000202 0.000017 11 H -0.000141 0.000332 0.000170 -0.000002 0.000196 -0.000211 12 C -0.000067 -0.000181 0.000509 -0.000620 0.000618 0.000458 13 H 0.002203 -0.002052 -0.001396 0.000018 -0.000184 0.000156 14 H -0.002052 0.003681 0.001692 0.000011 0.000024 -0.000008 15 H -0.001396 0.001692 0.000627 0.000063 0.000014 -0.000097 16 O 0.000018 0.000011 0.000063 0.270371 -0.076725 -0.006177 17 O -0.000184 0.000024 0.000014 -0.076725 0.445455 0.031170 18 H 0.000156 -0.000008 -0.000097 -0.006177 0.031170 -0.110528 19 O -0.002555 0.001424 0.002227 -0.029629 0.022066 -0.003610 20 O 0.000480 -0.000287 -0.000368 0.028279 -0.079368 0.023026 19 20 1 C 0.001049 -0.000171 2 H -0.000008 -0.000705 3 H -0.000012 -0.000194 4 H 0.000227 -0.000016 5 C -0.017914 0.022804 6 H -0.000935 0.000679 7 C 0.012545 -0.017024 8 H -0.001634 0.001368 9 C 0.003791 0.002499 10 H -0.001809 0.000159 11 H -0.001335 0.000443 12 C 0.000071 -0.000660 13 H -0.002555 0.000480 14 H 0.001424 -0.000287 15 H 0.002227 -0.000368 16 O -0.029629 0.028279 17 O 0.022066 -0.079368 18 H -0.003610 0.023026 19 O 0.267603 -0.074981 20 O -0.074981 0.455010 Mulliken charges and spin densities: 1 2 1 C -1.074933 -0.004449 2 H 0.269777 -0.001377 3 H 0.319183 0.000782 4 H 0.215370 0.000750 5 C 0.313339 0.002673 6 H 0.366729 0.004230 7 C 0.754994 -0.006114 8 H 0.498054 0.001338 9 C -0.561567 0.001452 10 H 0.321036 -0.000021 11 H 0.194148 -0.000352 12 C -1.041205 -0.000164 13 H 0.283051 -0.000149 14 H 0.247292 0.000509 15 H 0.255447 0.000282 16 O -0.405383 0.175416 17 O -0.423613 0.357473 18 H 0.330149 -0.069830 19 O -0.426013 0.176580 20 O -0.435857 0.360973 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.270602 -0.004294 5 C 0.680069 0.006902 7 C 1.253048 -0.004776 9 C -0.046382 0.001078 12 C -0.255415 0.000478 16 O -0.405383 0.175416 17 O -0.423613 0.357473 19 O -0.426013 0.176580 20 O -0.105708 0.291142 APT charges: 1 1 C 0.027298 2 H 0.014694 3 H 0.003914 4 H 0.017380 5 C 0.295616 6 H -0.012968 7 C 0.214213 8 H -0.007739 9 C 0.119634 10 H -0.027289 11 H -0.019291 12 C 0.049241 13 H 0.018851 14 H -0.014283 15 H -0.012716 16 O -0.260470 17 O 0.160948 18 H -0.515820 19 O -0.275646 20 O 0.224433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063286 5 C 0.282648 7 C 0.206474 9 C 0.073055 12 C 0.041093 16 O -0.260470 17 O 0.160948 19 O -0.275646 20 O -0.291387 Electronic spatial extent (au): = 1304.3064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3513 Y= 3.6788 Z= -0.4844 Tot= 4.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2359 YY= -56.0976 ZZ= -54.3533 XY= 0.9458 XZ= -0.9251 YZ= 1.0250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3403 YY= -0.2020 ZZ= 1.5423 XY= 0.9458 XZ= -0.9251 YZ= 1.0250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2666 YYY= -0.8937 ZZZ= 1.3664 XYY= 7.6314 XXY= 0.6774 XXZ= 0.3271 XZZ= 3.3245 YZZ= -2.5303 YYZ= 0.5345 XYZ= 0.9436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.6866 YYYY= -539.7020 ZZZZ= -146.5241 XXXY= 3.0484 XXXZ= -6.5350 YYYX= -3.6960 YYYZ= 2.8001 ZZZX= -1.7725 ZZZY= 5.1285 XXYY= -242.0591 XXZZ= -190.0140 YYZZ= -113.8008 XXYZ= 2.7274 YYXZ= -0.5690 ZZXY= -2.8632 N-N= 5.195366653372D+02 E-N=-2.205544939769D+03 KE= 4.949913259024D+02 Exact polarizability: 117.714 14.737 95.351 -0.578 4.901 70.877 Approx polarizability: 107.657 8.531 99.146 -3.626 8.085 87.224 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00203 -2.27996 -0.81354 -0.76051 2 H(1) 0.00014 0.63097 0.22514 0.21047 3 H(1) 0.00008 0.37770 0.13477 0.12599 4 H(1) 0.00044 1.96792 0.70220 0.65643 5 C(13) 0.00208 2.33660 0.83376 0.77941 6 H(1) -0.00038 -1.68305 -0.60056 -0.56141 7 C(13) -0.00110 -1.23573 -0.44094 -0.41219 8 H(1) 0.00001 0.03186 0.01137 0.01063 9 C(13) -0.00012 -0.13319 -0.04752 -0.04443 10 H(1) 0.00004 0.19884 0.07095 0.06633 11 H(1) -0.00006 -0.28784 -0.10271 -0.09601 12 C(13) 0.00064 0.71824 0.25629 0.23958 13 H(1) 0.00005 0.22895 0.08170 0.07637 14 H(1) 0.00000 0.00408 0.00146 0.00136 15 H(1) 0.00004 0.15670 0.05591 0.05227 16 O(17) 0.02695 -16.33424 -5.82846 -5.44851 17 O(17) -0.00750 4.54797 1.62283 1.51704 18 H(1) -0.02513 -112.31225 -40.07580 -37.46333 19 O(17) 0.02611 -15.82986 -5.64849 -5.28027 20 O(17) -0.00520 3.15215 1.12477 1.05144 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004678 0.004326 0.000351 2 Atom -0.003614 0.004395 -0.000781 3 Atom -0.001104 0.002895 -0.001792 4 Atom -0.002770 0.006028 -0.003258 5 Atom 0.001182 0.007389 -0.008572 6 Atom -0.000140 0.004281 -0.004141 7 Atom 0.000872 0.005004 -0.005876 8 Atom -0.001383 0.002686 -0.001303 9 Atom 0.001032 0.002965 -0.003997 10 Atom 0.000430 0.001554 -0.001984 11 Atom 0.001241 0.000673 -0.001914 12 Atom 0.003288 -0.001243 -0.002045 13 Atom 0.005991 -0.002742 -0.003249 14 Atom 0.001747 -0.000586 -0.001161 15 Atom 0.001834 -0.000848 -0.000987 16 Atom 0.175056 0.239101 -0.414157 17 Atom 0.323471 0.328664 -0.652135 18 Atom 0.088214 -0.002426 -0.085788 19 Atom 0.654812 -0.379971 -0.274841 20 Atom 1.115047 -0.547792 -0.567255 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002697 0.002075 -0.003704 2 Atom -0.001786 0.000883 -0.005354 3 Atom -0.001790 0.000254 -0.001100 4 Atom 0.000841 -0.000137 -0.000986 5 Atom -0.000632 0.006208 0.001907 6 Atom -0.004469 -0.003795 0.005803 7 Atom -0.006042 0.003167 -0.003524 8 Atom -0.003576 0.004025 -0.007922 9 Atom -0.005230 -0.000369 0.001211 10 Atom -0.002406 0.000061 -0.000167 11 Atom -0.003473 -0.002286 0.002445 12 Atom -0.003107 0.001346 -0.000823 13 Atom -0.001240 0.000602 0.000100 14 Atom -0.001276 -0.000001 0.000005 15 Atom -0.001784 0.001590 -0.000798 16 Atom 0.660545 -0.230676 -0.263431 17 Atom 1.147710 -0.435151 -0.446164 18 Atom 0.127970 -0.007534 0.005718 19 Atom 0.329626 0.524976 0.126882 20 Atom 0.746370 0.715848 0.269265 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -0.759 -0.271 -0.253 0.9588 0.1765 -0.2224 1 C(13) Bbb -0.0018 -0.245 -0.088 -0.082 0.0935 0.5432 0.8344 Bcc 0.0075 1.004 0.358 0.335 -0.2681 0.8208 -0.5044 Baa -0.0043 -2.275 -0.812 -0.759 0.5260 0.5231 0.6706 2 H(1) Bbb -0.0038 -2.041 -0.728 -0.681 0.8339 -0.1623 -0.5275 Bcc 0.0081 4.316 1.540 1.440 -0.1671 0.8367 -0.5216 Baa -0.0021 -1.116 -0.398 -0.372 0.3581 0.3219 0.8764 3 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.8676 0.2321 -0.4398 Bcc 0.0038 2.029 0.724 0.677 -0.3450 0.9179 -0.1961 Baa -0.0034 -1.796 -0.641 -0.599 0.0931 0.0957 0.9910 4 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.9912 -0.1032 -0.0832 Bcc 0.0062 3.314 1.183 1.106 0.0943 0.9900 -0.1045 Baa -0.0118 -1.583 -0.565 -0.528 -0.4333 -0.1033 0.8953 5 C(13) Bbb 0.0042 0.561 0.200 0.187 0.9009 -0.0763 0.4272 Bcc 0.0076 1.022 0.365 0.341 0.0242 0.9917 0.1261 Baa -0.0075 -3.979 -1.420 -1.327 0.2546 -0.3490 0.9019 6 H(1) Bbb -0.0029 -1.553 -0.554 -0.518 0.8392 0.5431 -0.0268 Bcc 0.0104 5.532 1.974 1.845 -0.4805 0.7637 0.4311 Baa -0.0073 -0.977 -0.349 -0.326 -0.2639 0.1438 0.9538 7 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 0.7799 0.6137 0.1232 Bcc 0.0107 1.431 0.511 0.477 -0.5676 0.7764 -0.2741 Baa -0.0077 -4.100 -1.463 -1.368 -0.2068 0.5479 0.8106 8 H(1) Bbb -0.0034 -1.829 -0.653 -0.610 0.8967 0.4376 -0.0670 Bcc 0.0111 5.930 2.116 1.978 -0.3914 0.7130 -0.5818 Baa -0.0043 -0.584 -0.208 -0.195 -0.2723 -0.3435 0.8988 9 C(13) Bbb -0.0031 -0.414 -0.148 -0.138 0.7249 0.5410 0.4264 Bcc 0.0074 0.998 0.356 0.333 -0.6327 0.7677 0.1017 Baa -0.0020 -1.065 -0.380 -0.355 0.0649 0.0907 0.9938 10 H(1) Bbb -0.0015 -0.786 -0.280 -0.262 0.7812 0.6150 -0.1072 Bcc 0.0035 1.850 0.660 0.617 -0.6209 0.7833 -0.0310 Baa -0.0034 -1.817 -0.648 -0.606 0.1074 -0.4424 0.8903 11 H(1) Bbb -0.0025 -1.317 -0.470 -0.439 0.7365 0.6370 0.2277 Bcc 0.0059 3.134 1.118 1.045 0.6679 -0.6313 -0.3943 Baa -0.0029 -0.383 -0.137 -0.128 0.3945 0.8858 0.2445 12 C(13) Bbb -0.0024 -0.316 -0.113 -0.105 -0.2967 -0.1290 0.9462 Bcc 0.0052 0.699 0.249 0.233 0.8697 -0.4458 0.2119 Baa -0.0034 -1.792 -0.640 -0.598 -0.1082 -0.3676 0.9237 13 H(1) Bbb -0.0028 -1.515 -0.541 -0.505 0.1034 0.9199 0.3782 Bcc 0.0062 3.308 1.180 1.103 0.9887 -0.1364 0.0615 Baa -0.0012 -0.620 -0.221 -0.207 -0.1036 -0.2371 0.9659 14 H(1) Bbb -0.0011 -0.612 -0.218 -0.204 0.3897 0.8838 0.2588 Bcc 0.0023 1.232 0.440 0.411 0.9151 -0.4033 -0.0009 Baa -0.0017 -0.928 -0.331 -0.310 0.4183 0.9052 0.0759 15 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 -0.3690 0.0930 0.9248 Bcc 0.0034 1.836 0.655 0.612 0.8300 -0.4148 0.3729 Baa -0.5072 36.701 13.096 12.242 -0.0238 0.3514 0.9359 16 O(17) Bbb -0.4504 32.592 11.630 10.872 0.7451 -0.6179 0.2510 Bcc 0.9576 -69.293 -24.726 -23.114 0.6665 0.7033 -0.2471 Baa -0.8283 59.938 21.387 19.993 -0.3769 0.6342 0.6750 17 O(17) Bbb -0.8147 58.948 21.034 19.663 0.6277 -0.3610 0.6897 Bcc 1.6430 -118.886 -42.421 -39.656 0.6811 0.6837 -0.2620 Baa -0.0990 -52.833 -18.852 -17.623 -0.4813 0.6711 -0.5639 18 H(1) Bbb -0.0797 -42.503 -15.166 -14.178 -0.3180 0.4658 0.8258 Bcc 0.1787 95.337 34.019 31.801 0.8168 0.5768 -0.0108 Baa -0.5188 37.541 13.395 12.522 -0.4633 0.3600 0.8098 19 O(17) Bbb -0.4637 33.550 11.972 11.191 -0.0610 0.8987 -0.4344 Bcc 0.9825 -71.091 -25.367 -23.713 0.8841 0.2506 0.3944 Baa -0.8364 60.521 21.595 20.188 -0.4636 0.7286 0.5042 20 O(17) Bbb -0.8268 59.825 21.347 19.955 -0.0660 -0.5959 0.8003 Bcc 1.6632 -120.345 -42.942 -40.143 0.8836 0.3378 0.3244 --------------------------------------------------------------------------------- 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 ----2366.5756 -4.7723 -0.0011 -0.0005 0.0000 6.2393 Low frequencies --- 7.8708 68.2445 93.3543 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.2868314 11.4311983 3.3636121 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 -- -2366.5756 68.2439 93.3514 Red. masses -- 1.1309 5.1344 2.0588 Frc consts -- 3.7318 0.0141 0.0106 IR Inten -- 5135.5093 0.1806 0.3205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.13 0.19 -0.08 -0.04 -0.07 2 1 0.01 0.00 0.00 -0.17 0.28 0.10 -0.08 -0.08 -0.06 3 1 0.00 0.01 -0.01 -0.11 0.15 0.37 -0.12 -0.09 -0.10 4 1 0.00 -0.01 0.01 -0.06 0.08 0.20 -0.10 0.02 -0.12 5 6 0.01 -0.01 0.00 0.03 -0.02 0.07 -0.02 -0.01 -0.01 6 1 -0.01 0.01 0.00 0.08 -0.17 0.15 0.00 0.02 -0.02 7 6 0.00 0.02 -0.01 0.05 -0.02 0.06 -0.02 -0.05 0.04 8 1 0.00 -0.01 0.00 0.12 -0.10 0.07 -0.06 -0.04 0.04 9 6 0.00 0.00 0.00 0.01 0.01 -0.09 0.00 -0.07 0.12 10 1 0.01 -0.01 0.00 0.04 0.00 -0.12 0.08 -0.01 0.39 11 1 0.00 0.00 0.00 -0.10 0.04 -0.09 -0.05 -0.34 0.10 12 6 0.00 0.00 0.00 0.08 0.00 -0.20 -0.02 0.18 -0.12 13 1 -0.01 0.00 0.00 0.06 0.00 -0.18 -0.05 0.10 -0.47 14 1 0.00 0.00 0.00 0.04 0.00 -0.31 -0.01 0.08 0.02 15 1 0.00 0.00 0.00 0.20 -0.02 -0.20 0.00 0.54 -0.08 16 8 -0.02 0.02 0.03 0.10 -0.01 -0.15 0.01 0.03 0.00 17 8 -0.01 -0.04 -0.03 -0.12 -0.01 -0.23 0.02 0.02 0.01 18 1 0.80 0.59 0.00 -0.11 -0.07 -0.01 0.04 0.01 0.01 19 8 0.01 -0.03 -0.02 0.03 0.02 0.17 0.03 -0.05 0.03 20 8 -0.04 0.01 0.03 -0.07 -0.09 0.20 0.05 -0.02 0.02 4 5 6 A A A Frequencies -- 169.3620 208.9609 215.4586 Red. masses -- 2.3412 1.4496 1.0757 Frc consts -- 0.0396 0.0373 0.0294 IR Inten -- 0.7591 0.3324 0.1934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.06 0.04 0.07 0.05 0.02 0.01 0.00 2 1 -0.01 0.12 0.05 0.20 0.13 0.08 -0.48 0.10 -0.21 3 1 -0.16 -0.04 0.05 0.01 0.02 -0.03 0.20 0.35 0.46 4 1 -0.19 0.11 0.13 -0.06 0.11 0.19 0.38 -0.38 -0.18 5 6 -0.03 -0.05 -0.01 -0.01 0.00 -0.04 -0.01 0.00 -0.02 6 1 -0.10 -0.11 0.00 -0.07 -0.05 -0.04 -0.01 0.01 -0.02 7 6 0.01 -0.08 -0.07 0.01 0.00 -0.09 -0.01 -0.01 -0.02 8 1 0.03 -0.09 -0.07 0.01 -0.02 -0.09 -0.01 -0.02 -0.02 9 6 0.05 0.04 -0.08 0.02 0.00 -0.04 -0.01 -0.01 -0.01 10 1 0.16 0.01 -0.20 -0.01 0.00 -0.01 0.00 -0.01 -0.01 11 1 0.10 0.18 -0.07 0.10 -0.03 -0.04 0.00 -0.01 -0.01 12 6 -0.09 0.15 0.08 -0.03 0.00 0.05 -0.03 0.01 0.01 13 1 -0.37 0.22 0.39 0.24 -0.09 -0.32 -0.02 0.00 -0.04 14 1 0.02 0.50 -0.06 -0.01 -0.32 0.49 -0.02 -0.01 0.06 15 1 -0.05 -0.17 0.05 -0.37 0.40 0.09 -0.08 0.06 0.01 16 8 0.03 0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 17 8 0.05 0.01 0.01 0.00 -0.03 0.01 0.02 0.01 0.01 18 1 0.07 -0.02 0.04 0.01 -0.05 0.05 0.03 0.00 0.01 19 8 -0.02 -0.08 -0.05 -0.02 0.02 -0.03 0.01 0.00 0.00 20 8 0.10 -0.07 0.04 0.01 -0.05 0.07 0.03 -0.01 0.02 7 8 9 A A A Frequencies -- 247.1105 289.5602 322.1256 Red. masses -- 3.6858 2.2054 6.5252 Frc consts -- 0.1326 0.1089 0.3989 IR Inten -- 0.4525 0.3487 2.9102 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.07 0.04 0.07 0.14 0.02 0.06 -0.07 -0.04 2 1 0.48 -0.17 0.16 0.15 0.25 0.00 -0.02 -0.19 -0.01 3 1 0.37 -0.01 -0.24 0.09 0.17 0.03 0.15 0.03 -0.06 4 1 0.18 -0.13 0.24 0.04 0.09 0.16 0.15 -0.16 -0.10 5 6 -0.05 0.01 -0.01 0.01 0.05 -0.10 -0.01 0.02 0.06 6 1 -0.09 0.04 -0.03 -0.02 0.02 -0.09 -0.11 0.09 0.00 7 6 -0.04 -0.02 -0.02 -0.01 0.03 -0.07 0.05 -0.01 -0.05 8 1 -0.04 -0.06 -0.02 -0.09 0.05 -0.07 0.05 0.14 -0.07 9 6 -0.06 -0.07 -0.01 -0.02 -0.11 0.11 0.15 0.01 0.09 10 1 -0.04 -0.05 0.05 -0.09 -0.05 0.39 0.13 0.03 0.22 11 1 -0.05 -0.11 -0.01 0.03 -0.40 0.10 0.22 -0.15 0.09 12 6 -0.13 0.03 0.00 -0.01 -0.02 -0.01 0.24 -0.02 0.04 13 1 -0.30 0.06 0.09 -0.26 0.02 0.19 0.25 -0.01 0.09 14 1 -0.08 0.21 -0.07 -0.01 0.22 -0.31 0.17 -0.04 -0.11 15 1 -0.09 -0.06 -0.01 0.26 -0.24 -0.03 0.37 -0.09 0.03 16 8 -0.13 -0.07 0.00 0.00 0.05 -0.05 0.02 0.13 0.06 17 8 -0.07 0.18 -0.14 0.01 -0.12 0.06 -0.20 0.20 -0.06 18 1 0.03 0.02 -0.07 0.00 -0.08 0.06 -0.11 0.05 0.09 19 8 0.11 0.01 0.06 -0.01 0.04 -0.04 -0.30 -0.10 -0.20 20 8 0.09 -0.02 0.08 -0.03 -0.04 0.03 0.04 -0.16 0.11 10 11 12 A A A Frequencies -- 339.3573 384.8082 446.3882 Red. masses -- 6.9304 5.9776 2.9193 Frc consts -- 0.4702 0.5215 0.3427 IR Inten -- 2.5697 0.9533 0.2486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.12 -0.05 0.13 0.03 -0.01 -0.06 -0.03 -0.03 2 1 -0.16 0.19 -0.10 0.16 -0.09 0.05 -0.25 -0.16 -0.04 3 1 -0.16 0.08 0.06 0.27 0.15 -0.11 -0.20 -0.18 0.03 4 1 -0.11 0.16 -0.08 0.20 -0.09 0.03 -0.04 0.15 -0.33 5 6 -0.06 0.08 -0.05 0.03 0.10 0.06 0.11 0.05 0.14 6 1 -0.17 0.14 -0.10 0.01 0.16 0.03 0.13 0.04 0.14 7 6 0.12 -0.04 -0.07 0.07 -0.11 0.10 0.12 0.11 -0.06 8 1 0.13 -0.14 -0.05 0.18 -0.16 0.11 0.29 0.22 -0.07 9 6 0.21 -0.01 -0.02 -0.01 -0.11 -0.10 0.00 -0.11 -0.07 10 1 0.27 -0.01 -0.02 0.07 -0.13 -0.22 -0.13 -0.06 0.17 11 1 0.29 -0.01 -0.02 -0.08 0.05 -0.10 0.05 -0.33 -0.07 12 6 0.19 0.06 0.05 -0.15 0.01 -0.01 -0.13 -0.02 0.00 13 1 0.15 0.07 0.07 -0.26 0.00 -0.07 -0.30 0.00 0.05 14 1 0.21 0.11 0.06 -0.03 0.11 0.20 0.00 0.17 0.12 15 1 0.17 0.04 0.05 -0.34 0.09 0.00 -0.26 -0.04 0.00 16 8 -0.29 -0.07 0.10 0.21 0.29 0.01 0.06 -0.07 0.08 17 8 -0.23 0.01 0.08 -0.15 0.00 0.08 -0.07 0.00 -0.02 18 1 -0.03 -0.18 -0.04 -0.10 0.01 0.06 -0.03 -0.08 0.03 19 8 0.30 0.00 0.06 0.05 -0.14 0.07 0.03 0.13 -0.10 20 8 -0.09 -0.12 -0.11 -0.18 -0.08 -0.18 0.00 -0.03 0.05 13 14 15 A A A Frequencies -- 512.1016 549.5366 664.1736 Red. masses -- 4.1125 4.1389 4.4209 Frc consts -- 0.6354 0.7364 1.1490 IR Inten -- 6.5847 3.1932 3.2333 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 -0.06 0.06 0.21 -0.12 0.01 -0.03 -0.01 2 1 0.01 0.07 -0.05 0.07 0.50 -0.25 0.00 0.33 -0.17 3 1 -0.01 0.06 -0.08 -0.14 0.04 0.11 -0.19 -0.18 0.29 4 1 0.02 0.21 -0.15 -0.07 0.37 -0.08 -0.12 0.09 0.08 5 6 0.07 0.13 0.06 0.18 0.03 -0.08 0.11 -0.16 -0.13 6 1 0.24 0.20 0.07 0.20 0.19 -0.14 -0.09 -0.06 -0.21 7 6 -0.03 0.11 0.16 0.06 -0.08 0.09 -0.08 0.00 -0.13 8 1 -0.07 0.28 0.13 0.05 -0.18 0.10 -0.30 -0.05 -0.13 9 6 -0.15 0.15 0.07 0.04 -0.09 -0.04 -0.12 0.13 0.08 10 1 -0.11 0.08 -0.22 0.05 -0.10 -0.08 -0.14 0.14 0.11 11 1 -0.31 0.44 0.08 -0.02 -0.02 -0.03 -0.07 0.06 0.07 12 6 -0.05 0.00 -0.02 -0.04 -0.02 -0.01 -0.04 0.00 -0.01 13 1 0.10 -0.01 -0.06 -0.16 -0.02 -0.05 0.16 0.00 0.02 14 1 -0.16 -0.16 -0.10 0.04 0.08 0.08 -0.20 -0.20 -0.19 15 1 0.04 0.03 -0.02 -0.13 0.03 -0.01 0.13 -0.06 -0.01 16 8 -0.04 -0.04 -0.01 -0.05 -0.16 0.11 0.15 -0.01 0.16 17 8 -0.06 -0.08 0.00 0.05 0.11 -0.03 0.03 0.17 0.01 18 1 0.07 -0.14 0.01 -0.08 0.13 -0.08 0.05 -0.12 0.09 19 8 0.05 -0.11 -0.11 -0.18 -0.12 0.08 0.11 0.04 0.00 20 8 0.15 -0.20 0.00 -0.04 0.07 0.00 -0.15 -0.16 -0.02 16 17 18 A A A Frequencies -- 684.7773 769.4470 848.9424 Red. masses -- 7.4729 1.3681 2.6409 Frc consts -- 2.0646 0.4772 1.1214 IR Inten -- 2.5788 1.0319 0.5288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.00 0.01 -0.01 -0.01 0.15 -0.05 2 1 -0.05 -0.37 0.18 -0.01 -0.02 0.01 -0.04 -0.26 0.11 3 1 0.15 0.15 -0.28 0.01 0.01 -0.03 0.20 0.30 -0.40 4 1 0.12 -0.07 -0.14 0.02 0.01 -0.03 0.16 0.04 -0.24 5 6 -0.11 0.16 0.13 0.00 0.01 0.01 -0.13 0.09 0.08 6 1 0.04 0.04 0.21 0.00 -0.01 0.02 -0.24 -0.12 0.13 7 6 0.05 0.09 0.03 0.00 0.02 -0.02 -0.09 -0.09 -0.09 8 1 0.25 0.12 0.04 0.12 -0.11 0.00 -0.07 -0.15 -0.08 9 6 0.02 -0.01 -0.04 -0.02 0.10 -0.07 -0.02 -0.01 0.01 10 1 -0.01 0.02 0.10 -0.01 0.24 0.53 0.05 -0.02 -0.05 11 1 0.03 -0.13 -0.04 -0.04 -0.49 -0.10 0.10 0.04 0.02 12 6 0.02 0.01 0.01 -0.01 0.02 -0.02 0.02 0.02 0.03 13 1 0.01 0.02 0.06 0.30 0.08 0.29 0.08 0.00 -0.04 14 1 0.06 0.04 0.07 -0.06 -0.16 0.08 -0.06 -0.06 -0.10 15 1 -0.06 -0.03 0.00 -0.22 -0.30 -0.05 0.17 0.05 0.03 16 8 -0.13 0.00 -0.08 0.00 0.00 0.00 0.14 -0.12 0.10 17 8 0.42 0.13 -0.05 -0.02 -0.01 0.00 -0.01 -0.02 -0.06 18 1 0.10 -0.18 -0.04 0.00 0.03 -0.01 0.20 -0.25 0.32 19 8 -0.02 -0.04 0.01 -0.01 -0.07 0.06 0.00 0.00 0.01 20 8 -0.28 -0.27 0.00 0.03 0.01 -0.02 0.00 0.04 -0.01 19 20 21 A A A Frequencies -- 862.7979 917.5362 966.0436 Red. masses -- 1.1117 1.8547 2.1257 Frc consts -- 0.4876 0.9200 1.1688 IR Inten -- 84.7552 1.1748 30.4341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.05 -0.01 -0.06 0.01 -0.02 0.00 2 1 -0.01 -0.06 0.02 0.20 0.23 -0.08 -0.01 0.04 -0.02 3 1 0.03 0.05 -0.08 0.13 0.22 -0.02 -0.04 -0.05 0.06 4 1 0.04 0.02 -0.07 -0.09 -0.25 0.35 -0.03 0.01 0.02 5 6 -0.01 0.01 0.02 -0.09 -0.01 -0.04 -0.02 0.01 -0.01 6 1 -0.08 -0.03 0.03 0.01 0.18 -0.09 -0.01 0.05 -0.03 7 6 -0.02 -0.02 -0.03 -0.02 -0.04 0.15 -0.11 0.16 -0.05 8 1 -0.07 0.00 -0.04 -0.09 0.17 0.12 -0.15 0.07 -0.04 9 6 -0.01 0.00 0.00 0.01 -0.04 -0.03 -0.07 -0.04 -0.07 10 1 0.01 0.00 -0.02 0.21 -0.02 0.04 -0.48 -0.03 -0.06 11 1 0.03 0.01 0.01 -0.33 -0.10 -0.05 -0.10 -0.08 -0.08 12 6 0.00 0.00 0.01 0.05 0.02 -0.04 0.17 -0.01 0.03 13 1 0.02 0.00 -0.01 0.10 0.08 0.23 -0.27 0.00 -0.02 14 1 -0.02 -0.02 -0.03 0.19 0.06 0.26 0.47 0.43 0.28 15 1 0.04 0.01 0.01 -0.32 -0.18 -0.06 -0.07 0.20 0.05 16 8 0.02 -0.01 0.03 0.06 -0.04 0.06 0.04 -0.01 0.02 17 8 0.01 -0.03 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 18 1 -0.42 0.55 -0.69 -0.01 0.01 -0.05 -0.01 0.01 0.01 19 8 0.01 0.01 0.00 0.02 0.09 -0.08 0.00 -0.08 0.07 20 8 0.00 -0.03 0.02 -0.01 -0.02 0.02 0.02 -0.02 -0.02 22 23 24 A A A Frequencies -- 969.4195 1034.0824 1070.7470 Red. masses -- 1.6666 1.9482 2.4124 Frc consts -- 0.9228 1.2274 1.6296 IR Inten -- 10.4128 5.4215 14.6138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.04 0.05 -0.11 0.04 0.00 -0.03 0.07 2 1 0.21 0.16 -0.03 -0.06 0.18 -0.12 -0.12 -0.16 0.09 3 1 0.15 0.23 -0.03 -0.21 -0.31 0.40 -0.07 -0.12 0.04 4 1 -0.11 -0.35 0.42 -0.14 0.13 0.09 0.01 0.04 -0.06 5 6 -0.07 0.02 -0.03 -0.04 0.18 0.01 -0.02 0.09 -0.07 6 1 -0.01 0.20 -0.09 0.01 0.54 -0.12 -0.18 0.13 -0.12 7 6 0.11 0.09 -0.01 -0.06 -0.05 -0.02 -0.05 0.10 -0.02 8 1 0.34 0.01 0.00 0.08 -0.09 -0.02 -0.48 0.12 -0.03 9 6 0.02 0.06 0.02 -0.03 -0.06 -0.05 0.19 0.05 0.10 10 1 -0.24 0.07 0.05 0.12 -0.06 -0.04 0.36 0.03 0.01 11 1 0.28 0.03 0.03 0.10 -0.05 -0.04 0.13 0.14 0.10 12 6 -0.07 -0.04 0.02 0.01 0.06 0.05 -0.08 -0.09 -0.13 13 1 -0.16 -0.08 -0.20 0.24 0.05 0.02 -0.22 -0.06 0.03 14 1 -0.14 -0.01 -0.19 -0.15 -0.14 -0.12 0.06 0.02 0.12 15 1 0.19 0.14 0.04 0.22 0.00 0.05 -0.43 -0.18 -0.14 16 8 0.03 -0.03 0.04 0.02 0.01 0.04 0.02 0.00 0.06 17 8 0.00 -0.02 -0.03 0.03 -0.05 -0.07 0.01 -0.03 -0.05 18 1 -0.05 0.02 -0.04 -0.02 -0.03 -0.01 -0.03 -0.04 0.03 19 8 -0.01 -0.04 0.04 -0.01 0.00 0.00 -0.01 -0.05 0.04 20 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1109.5664 1119.7137 1132.1560 Red. masses -- 2.3662 4.9245 2.4506 Frc consts -- 1.7163 3.6377 1.8507 IR Inten -- 2.4900 78.9800 1.3075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.02 0.04 -0.08 0.13 0.01 -0.09 2 1 -0.15 -0.26 0.14 0.11 0.18 -0.11 -0.01 0.40 -0.31 3 1 -0.07 -0.12 -0.04 0.05 0.10 -0.01 -0.10 -0.15 0.21 4 1 0.08 0.05 -0.15 0.00 0.04 -0.03 -0.07 0.32 -0.12 5 6 0.00 0.05 -0.10 0.03 -0.17 0.12 -0.14 -0.10 0.13 6 1 -0.39 0.01 -0.18 -0.32 -0.06 0.00 -0.19 -0.07 0.12 7 6 0.18 -0.12 0.02 0.01 0.08 -0.05 -0.05 -0.05 0.06 8 1 0.10 -0.31 0.04 0.09 0.28 -0.06 0.16 0.00 0.07 9 6 -0.09 0.08 0.05 -0.03 -0.04 0.02 0.07 0.11 -0.01 10 1 -0.40 0.09 0.06 0.07 -0.07 -0.10 -0.04 0.15 0.18 11 1 -0.38 0.03 0.04 -0.13 0.09 0.02 0.25 -0.11 -0.01 12 6 0.05 -0.03 -0.01 0.01 0.04 -0.01 -0.02 -0.10 -0.01 13 1 -0.18 -0.02 0.01 0.14 0.06 0.09 -0.32 -0.12 -0.16 14 1 0.17 0.16 0.11 -0.03 -0.08 0.03 0.10 0.16 -0.02 15 1 -0.11 0.08 0.00 -0.02 -0.08 -0.02 -0.04 0.13 0.01 16 8 -0.03 0.04 0.08 -0.10 0.18 0.17 -0.01 0.04 0.01 17 8 0.02 -0.05 -0.09 0.07 -0.12 -0.19 0.02 -0.03 -0.04 18 1 -0.01 -0.05 -0.02 -0.43 -0.42 0.04 0.09 0.01 0.00 19 8 -0.03 0.06 -0.01 0.11 -0.17 -0.09 -0.02 0.09 0.02 20 8 0.02 -0.01 -0.02 -0.07 0.14 0.12 0.03 -0.05 -0.04 28 29 30 A A A Frequencies -- 1160.8678 1180.9084 1209.2772 Red. masses -- 5.5778 2.1344 2.6871 Frc consts -- 4.4287 1.7537 2.3151 IR Inten -- 11.9747 12.1225 6.2851 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.01 -0.07 0.01 0.04 0.06 0.04 0.07 2 1 -0.07 0.14 -0.13 0.06 -0.18 0.17 -0.25 -0.19 0.06 3 1 -0.11 -0.17 0.22 0.09 0.14 -0.14 -0.12 -0.20 -0.08 4 1 -0.09 0.16 0.01 0.05 -0.18 0.06 0.11 0.19 -0.25 5 6 -0.11 0.12 0.03 0.14 0.02 -0.01 -0.11 -0.06 -0.18 6 1 0.04 0.17 0.04 0.41 0.22 -0.02 -0.34 -0.17 -0.19 7 6 0.04 -0.13 -0.04 -0.14 -0.09 0.06 0.02 0.11 0.19 8 1 0.15 -0.12 -0.04 -0.22 -0.20 0.07 0.00 0.22 0.18 9 6 -0.01 0.15 0.07 0.03 0.09 -0.10 0.04 -0.03 -0.14 10 1 -0.24 0.16 0.13 0.02 0.15 0.22 0.06 0.03 0.12 11 1 -0.08 0.04 0.06 0.27 -0.25 -0.10 0.10 -0.19 -0.14 12 6 0.03 -0.09 -0.05 0.00 -0.08 0.04 -0.04 0.01 0.09 13 1 -0.34 -0.07 -0.03 -0.24 -0.12 -0.20 0.08 -0.05 -0.17 14 1 0.22 0.21 0.12 0.06 0.15 -0.10 -0.17 -0.04 -0.20 15 1 -0.24 0.08 -0.03 0.13 0.20 0.07 0.32 0.11 0.09 16 8 0.07 -0.11 -0.14 -0.04 0.04 0.05 0.05 -0.03 0.02 17 8 -0.02 0.08 0.13 0.01 -0.02 -0.04 -0.01 0.02 0.01 18 1 -0.14 0.05 -0.07 -0.07 -0.11 0.00 -0.04 0.00 -0.02 19 8 0.14 -0.19 -0.20 0.04 0.02 -0.07 0.03 -0.04 -0.06 20 8 -0.14 0.17 0.19 -0.01 0.01 0.02 -0.02 0.02 0.04 31 32 33 A A A Frequencies -- 1293.8912 1320.5413 1355.5191 Red. masses -- 1.3285 1.1906 1.2500 Frc consts -- 1.3104 1.2233 1.3533 IR Inten -- 1.0757 0.7089 7.1102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.05 0.00 0.01 0.03 0.00 0.02 0.03 2 1 -0.09 -0.08 0.06 -0.04 -0.01 0.02 -0.02 -0.01 0.03 3 1 -0.02 -0.05 -0.13 0.01 0.00 -0.08 0.01 0.01 -0.09 4 1 0.09 0.05 -0.14 0.04 0.03 -0.08 0.06 0.04 -0.11 5 6 -0.04 -0.06 -0.06 -0.01 -0.02 -0.03 -0.03 -0.05 0.02 6 1 0.32 0.22 -0.10 0.12 0.17 -0.08 0.17 0.41 -0.13 7 6 -0.07 0.00 0.02 -0.01 -0.01 -0.06 0.03 -0.09 -0.02 8 1 0.57 -0.03 0.04 0.39 0.37 -0.10 -0.25 0.62 -0.11 9 6 -0.03 -0.02 0.06 -0.05 0.03 0.01 0.07 0.01 -0.01 10 1 -0.14 -0.05 -0.09 0.62 0.04 0.07 -0.47 0.00 -0.05 11 1 0.50 0.12 0.09 -0.38 -0.02 -0.01 -0.12 -0.08 -0.03 12 6 0.02 0.02 -0.07 0.01 -0.06 0.03 -0.01 0.03 0.01 13 1 0.05 0.07 0.16 -0.14 -0.08 -0.08 0.02 0.01 -0.06 14 1 0.08 -0.03 0.15 0.07 0.11 -0.04 -0.10 -0.09 -0.07 15 1 -0.15 -0.11 -0.08 0.05 0.16 0.06 -0.02 -0.09 -0.01 16 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 0.00 0.02 0.00 0.04 0.02 0.02 19 8 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.03 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1377.7615 1394.2799 1417.1991 Red. masses -- 1.3002 1.3081 1.3556 Frc consts -- 1.4541 1.4983 1.6041 IR Inten -- 1.9173 5.9094 12.2127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.02 0.00 0.02 -0.01 -0.08 0.07 2 1 0.04 0.09 0.01 -0.11 0.06 -0.05 -0.07 0.40 -0.17 3 1 0.10 0.11 -0.16 0.00 -0.04 -0.10 0.28 0.18 -0.30 4 1 0.06 0.07 -0.18 0.00 0.06 -0.03 -0.07 0.27 -0.27 5 6 0.03 -0.09 0.08 -0.09 -0.03 -0.01 -0.05 0.01 -0.02 6 1 -0.38 0.65 -0.32 0.57 0.01 0.12 0.30 -0.08 0.10 7 6 0.01 0.06 0.00 0.00 0.06 -0.03 0.10 0.00 0.00 8 1 -0.10 -0.42 0.05 0.02 -0.51 0.03 -0.38 0.02 -0.02 9 6 -0.01 -0.01 0.00 0.10 -0.01 0.01 -0.08 0.00 -0.01 10 1 0.11 -0.01 0.00 -0.11 -0.01 0.01 0.15 0.01 0.01 11 1 -0.04 0.01 0.00 -0.52 0.04 -0.02 0.27 -0.01 0.01 12 6 0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.02 -0.02 13 1 0.01 0.00 0.01 -0.03 -0.02 -0.13 0.10 0.02 0.12 14 1 0.01 0.02 0.00 -0.10 -0.07 -0.09 0.08 0.10 0.06 15 1 0.02 0.02 0.01 0.00 -0.08 0.02 0.06 0.12 0.00 16 8 0.01 -0.02 -0.06 0.00 0.02 0.03 0.00 0.01 0.02 17 8 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.02 -0.01 -0.01 -0.04 0.00 -0.02 -0.01 0.00 0.02 19 8 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1419.1740 1427.4271 1482.9652 Red. masses -- 1.4644 1.3149 1.0747 Frc consts -- 1.7377 1.5785 1.3925 IR Inten -- 7.5151 7.1256 0.3300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.06 -0.01 -0.01 0.00 0.00 0.01 0.01 2 1 0.12 0.38 -0.10 0.04 0.03 0.01 0.00 0.15 -0.05 3 1 0.28 0.23 -0.19 0.02 0.02 0.00 -0.09 -0.14 -0.15 4 1 -0.04 0.18 -0.30 0.01 0.00 -0.04 0.12 -0.16 -0.02 5 6 0.07 0.06 -0.03 0.01 0.01 0.00 0.01 0.01 0.01 6 1 -0.31 -0.22 0.00 -0.05 -0.02 -0.01 -0.03 0.00 0.01 7 6 -0.10 -0.01 0.02 -0.04 -0.01 0.00 0.00 -0.01 -0.01 8 1 0.39 0.07 0.02 0.14 0.02 -0.01 -0.02 0.05 -0.02 9 6 0.07 0.00 0.01 0.07 0.00 0.01 0.00 -0.05 -0.05 10 1 -0.21 -0.01 -0.04 -0.18 0.01 0.00 -0.04 0.12 0.63 11 1 -0.18 -0.03 0.00 -0.21 0.02 0.00 0.01 0.65 0.01 12 6 0.02 0.03 0.02 -0.12 -0.05 -0.05 0.00 0.01 0.00 13 1 -0.14 -0.01 -0.14 0.50 0.01 0.23 -0.01 -0.02 -0.11 14 1 -0.10 -0.15 -0.07 0.23 0.35 0.32 0.04 0.01 0.07 15 1 -0.10 -0.16 -0.01 0.50 0.21 0.00 0.04 -0.13 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1489.7217 1504.7905 1507.9790 Red. masses -- 1.0498 1.0436 1.0562 Frc consts -- 1.3726 1.3924 1.4151 IR Inten -- 9.9443 5.7723 5.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.03 0.00 0.00 -0.04 0.01 0.01 2 1 0.24 -0.33 0.21 -0.32 -0.08 -0.08 0.52 0.16 0.12 3 1 0.21 0.38 0.49 0.10 0.06 -0.12 -0.19 -0.14 0.18 4 1 -0.23 0.41 -0.16 -0.18 0.10 0.24 0.32 -0.20 -0.39 5 6 -0.02 -0.02 -0.02 0.02 0.00 0.01 -0.03 0.01 -0.01 6 1 0.09 0.05 -0.03 -0.03 0.02 -0.02 0.08 -0.03 0.04 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.07 -0.03 0.00 9 6 0.00 -0.02 -0.02 -0.01 0.02 0.00 -0.01 0.02 0.00 10 1 -0.01 0.04 0.21 0.06 0.01 -0.03 0.07 0.00 -0.09 11 1 0.00 0.21 0.00 0.00 -0.07 -0.01 0.00 -0.12 -0.01 12 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.31 -0.01 -0.17 -0.24 0.02 0.01 14 1 0.01 -0.01 0.04 0.07 -0.25 0.50 0.01 -0.21 0.28 15 1 0.03 -0.06 0.00 0.43 -0.33 -0.04 0.26 -0.09 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.5842 1730.1648 3051.4219 Red. masses -- 1.0542 1.0359 1.0607 Frc consts -- 1.4210 1.8270 5.8191 IR Inten -- 9.1880 68.0143 11.9442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.02 0.04 3 1 0.03 0.03 -0.03 0.00 0.00 0.00 0.05 -0.04 0.01 4 1 -0.05 0.03 0.06 0.00 0.00 0.00 -0.03 -0.02 -0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.03 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.10 9 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.05 -0.05 10 1 -0.06 0.02 0.11 0.00 0.00 0.00 0.00 0.65 -0.17 11 1 -0.08 0.10 -0.02 0.00 0.00 0.00 -0.04 -0.06 0.71 12 6 0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.32 0.13 0.59 0.00 0.00 0.00 0.00 -0.04 0.01 14 1 -0.17 -0.41 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 15 1 0.08 0.51 0.03 0.00 0.00 0.00 0.00 0.01 -0.06 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.42 0.56 0.71 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3055.7482 3060.9641 3076.9087 Red. masses -- 1.0367 1.0360 1.0863 Frc consts -- 5.7036 5.7190 6.0594 IR Inten -- 21.1758 10.2508 2.7338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.04 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.16 0.22 0.47 -0.02 0.02 0.05 3 1 0.01 -0.01 0.00 0.49 -0.41 0.11 0.00 -0.01 0.00 4 1 0.00 0.00 0.00 -0.40 -0.26 -0.21 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 6 1 0.00 0.00 0.00 -0.01 0.02 0.04 0.10 -0.18 -0.44 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.09 0.79 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 10 1 0.00 0.06 -0.01 0.00 -0.04 0.01 0.00 0.28 -0.06 11 1 0.00 0.00 0.00 0.00 0.01 -0.08 0.01 0.01 -0.18 12 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.49 -0.12 0.00 -0.01 0.00 0.00 -0.05 0.01 14 1 0.44 -0.22 -0.18 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.02 -0.07 0.68 0.00 0.00 0.00 0.00 0.00 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3086.7998 3095.4513 3129.1173 Red. masses -- 1.0908 1.0959 1.1016 Frc consts -- 6.1236 6.1869 6.3552 IR Inten -- 7.9754 17.7817 29.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 -0.05 -0.11 0.01 -0.01 -0.02 0.00 0.00 0.01 3 1 0.02 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 4 1 -0.02 -0.01 -0.01 -0.04 -0.03 -0.02 -0.02 -0.01 -0.01 5 6 0.01 -0.02 -0.06 0.01 -0.01 -0.03 0.00 0.00 0.00 6 1 -0.16 0.30 0.71 -0.07 0.13 0.31 0.00 0.01 0.01 7 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 8 1 0.00 0.03 0.25 -0.01 0.06 0.53 0.00 0.01 0.05 9 6 0.00 -0.04 0.03 0.00 0.04 -0.05 0.00 0.01 -0.02 10 1 0.00 0.41 -0.09 0.00 -0.47 0.11 0.00 -0.12 0.03 11 1 0.01 0.02 -0.32 -0.04 -0.03 0.54 -0.01 -0.01 0.20 12 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.04 0.01 -0.08 13 1 0.00 -0.11 0.02 0.00 0.17 -0.03 0.01 -0.32 0.05 14 1 -0.02 0.01 0.01 0.08 -0.04 -0.03 -0.50 0.25 0.19 15 1 0.00 -0.01 0.06 0.01 0.01 -0.14 -0.01 -0.07 0.69 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3137.3785 3140.6372 3152.1302 Red. masses -- 1.1011 1.1027 1.1036 Frc consts -- 6.3856 6.4084 6.4603 IR Inten -- 7.1039 20.4639 11.4965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.01 0.01 0.00 0.00 -0.03 -0.05 -0.07 2 1 0.12 -0.18 -0.42 -0.01 0.02 0.05 -0.21 0.26 0.59 3 1 0.56 -0.47 0.13 -0.07 0.06 -0.02 0.00 -0.01 -0.01 4 1 0.33 0.24 0.18 -0.04 -0.03 -0.02 0.55 0.37 0.28 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.02 -0.02 -0.06 0.00 0.00 0.01 -0.03 0.04 0.11 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 0.00 0.14 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.01 12 6 0.01 -0.01 0.00 0.04 -0.08 0.01 0.00 0.00 0.00 13 1 0.00 0.08 -0.02 0.01 0.74 -0.17 0.00 0.00 0.00 14 1 -0.08 0.04 0.03 -0.51 0.23 0.21 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 -0.12 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 793.620511384.867871930.00060 X 0.99987 0.01615 -0.00265 Y -0.01617 0.99984 -0.00751 Z 0.00253 0.00756 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10914 0.06254 0.04488 Rotational constants (GHZ): 2.27406 1.30319 0.93510 1 imaginary frequencies ignored. Zero-point vibrational energy 423282.9 (Joules/Mol) 101.16704 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.19 134.31 243.67 300.65 310.00 (Kelvin) 355.54 416.61 463.47 488.26 553.65 642.25 736.80 790.66 955.60 985.24 1107.06 1221.44 1241.37 1320.13 1389.92 1394.78 1487.81 1540.56 1596.42 1611.02 1628.92 1670.23 1699.06 1739.88 1861.62 1899.96 1950.29 1982.29 2006.06 2039.03 2041.87 2053.75 2133.65 2143.37 2165.06 2169.64 2176.27 2489.32 4390.31 4396.53 4404.04 4426.98 4441.21 4453.66 4502.10 4513.98 4518.67 4535.21 Zero-point correction= 0.161220 (Hartree/Particle) Thermal correction to Energy= 0.170851 Thermal correction to Enthalpy= 0.171795 Thermal correction to Gibbs Free Energy= 0.125979 Sum of electronic and zero-point Energies= -497.672662 Sum of electronic and thermal Energies= -497.663031 Sum of electronic and thermal Enthalpies= -497.662087 Sum of electronic and thermal Free Energies= -497.707903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.210 35.649 96.428 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.141 Vibrational 105.433 29.687 25.295 Vibration 1 0.598 1.969 4.203 Vibration 2 0.602 1.954 3.589 Vibration 3 0.625 1.880 2.443 Vibration 4 0.642 1.827 2.053 Vibration 5 0.645 1.817 1.997 Vibration 6 0.661 1.768 1.751 Vibration 7 0.686 1.693 1.477 Vibration 8 0.707 1.631 1.299 Vibration 9 0.719 1.597 1.215 Vibration 10 0.754 1.503 1.020 Vibration 11 0.806 1.369 0.807 Vibration 12 0.867 1.223 0.629 Vibration 13 0.905 1.141 0.545 Q Log10(Q) Ln(Q) Total Bot 0.113191D-57 -57.946188 -133.426028 Total V=0 0.162063D+17 16.209683 37.324173 Vib (Bot) 0.175944D-71 -71.754626 -165.221133 Vib (Bot) 1 0.302286D+01 0.480418 1.106202 Vib (Bot) 2 0.220118D+01 0.342655 0.788992 Vib (Bot) 3 0.119016D+01 0.075605 0.174088 Vib (Bot) 4 0.950890D+00 -0.021870 -0.050357 Vib (Bot) 5 0.919791D+00 -0.036311 -0.083609 Vib (Bot) 6 0.790892D+00 -0.101883 -0.234594 Vib (Bot) 7 0.660585D+00 -0.180071 -0.414629 Vib (Bot) 8 0.582826D+00 -0.234461 -0.539867 Vib (Bot) 9 0.547389D+00 -0.261704 -0.602596 Vib (Bot) 10 0.468273D+00 -0.329501 -0.758703 Vib (Bot) 11 0.385290D+00 -0.414212 -0.953759 Vib (Bot) 12 0.317475D+00 -0.498290 -1.147355 Vib (Bot) 13 0.285700D+00 -0.544090 -1.252815 Vib (V=0) 0.251909D+03 2.401244 5.529068 Vib (V=0) 1 0.356393D+01 0.551929 1.270864 Vib (V=0) 2 0.275725D+01 0.440476 1.014234 Vib (V=0) 3 0.179092D+01 0.253077 0.582731 Vib (V=0) 4 0.157433D+01 0.197097 0.453832 Vib (V=0) 5 0.154691D+01 0.189464 0.436258 Vib (V=0) 6 0.143569D+01 0.157060 0.361643 Vib (V=0) 7 0.132848D+01 0.123354 0.284033 Vib (V=0) 8 0.126791D+01 0.103088 0.237370 Vib (V=0) 9 0.124137D+01 0.093902 0.216218 Vib (V=0) 10 0.118504D+01 0.073733 0.169777 Vib (V=0) 11 0.113123D+01 0.053550 0.123304 Vib (V=0) 12 0.109228D+01 0.038332 0.088263 Vib (V=0) 13 0.107587D+01 0.031759 0.073128 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.521358D+06 5.717136 13.164192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001277 0.000000911 0.000000272 2 1 0.000000675 0.000000070 -0.000000474 3 1 -0.000001594 0.000000925 -0.000000796 4 1 -0.000000275 0.000002009 0.000000583 5 6 0.000005954 -0.000006462 -0.000002897 6 1 0.000001609 0.000000091 0.000001581 7 6 0.000003743 -0.000006570 -0.000002481 8 1 0.000000785 -0.000001409 -0.000000712 9 6 -0.000000586 -0.000003161 -0.000000019 10 1 -0.000000417 0.000000484 -0.000000440 11 1 -0.000000603 -0.000000356 0.000000836 12 6 0.000000735 -0.000001329 -0.000000426 13 1 0.000000464 -0.000002195 0.000000070 14 1 -0.000001012 -0.000001261 -0.000000103 15 1 -0.000000039 -0.000001182 -0.000001403 16 8 0.000007267 -0.000024026 -0.000038994 17 8 -0.000016131 0.000027533 0.000044397 18 1 -0.000006856 0.000009744 -0.000003642 19 8 0.000026891 -0.000025612 -0.000029879 20 8 -0.000019335 0.000031797 0.000034525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044397 RMS 0.000013127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055032 RMS 0.000008073 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 --- -0.14611 0.00164 0.00203 0.00216 0.00307 Eigenvalues --- 0.00355 0.02329 0.03392 0.03667 0.03792 Eigenvalues --- 0.03864 0.04266 0.04448 0.04516 0.04554 Eigenvalues --- 0.04593 0.04866 0.05807 0.06570 0.07219 Eigenvalues --- 0.07467 0.08970 0.10666 0.11491 0.12353 Eigenvalues --- 0.12473 0.13229 0.13995 0.14588 0.16002 Eigenvalues --- 0.16328 0.18000 0.20464 0.21496 0.22777 Eigenvalues --- 0.24941 0.26312 0.27500 0.27676 0.29596 Eigenvalues --- 0.30766 0.31549 0.32556 0.33294 0.33895 Eigenvalues --- 0.33972 0.34079 0.34208 0.34267 0.34405 Eigenvalues --- 0.34545 0.34912 0.34999 0.45541 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.65580 -0.65577 0.23166 -0.22692 0.07145 R10 D46 D43 A32 D45 1 -0.06835 0.06281 0.05971 0.04863 -0.03820 Angle between quadratic step and forces= 80.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006487 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00000 0.00000 0.00000 0.00000 2.05795 R2 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R3 2.05665 0.00000 0.00000 0.00000 0.00000 2.05666 R4 2.85741 0.00000 0.00000 0.00000 0.00000 2.85742 R5 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R6 2.89400 0.00000 0.00000 0.00000 0.00000 2.89400 R7 2.73156 -0.00001 0.00000 -0.00002 -0.00002 2.73154 R8 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R9 2.86459 0.00000 0.00000 0.00000 0.00000 2.86459 R10 2.73387 -0.00001 0.00000 -0.00001 -0.00001 2.73387 R11 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R12 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R13 2.87612 0.00000 0.00000 0.00000 0.00000 2.87613 R14 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R15 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R16 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R17 2.56476 -0.00006 0.00000 -0.00013 -0.00013 2.56463 R18 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 R19 2.22152 -0.00001 0.00000 -0.00003 -0.00003 2.22149 R20 2.56340 -0.00005 0.00000 -0.00013 -0.00013 2.56327 A1 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A2 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A3 1.92395 0.00000 0.00000 -0.00001 -0.00001 1.92394 A4 1.89172 0.00000 0.00000 0.00000 0.00000 1.89172 A5 1.92182 0.00000 0.00000 0.00001 0.00001 1.92183 A6 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A7 1.93594 0.00000 0.00000 0.00000 0.00000 1.93595 A8 1.98760 0.00000 0.00000 0.00001 0.00001 1.98761 A9 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A10 1.90183 0.00000 0.00000 0.00001 0.00001 1.90184 A11 1.76536 0.00000 0.00000 0.00000 0.00000 1.76536 A12 1.90904 0.00000 0.00000 -0.00003 -0.00003 1.90901 A13 1.93774 0.00000 0.00000 0.00001 0.00001 1.93775 A14 1.97054 0.00000 0.00000 0.00002 0.00002 1.97056 A15 1.87099 0.00000 0.00000 -0.00003 -0.00003 1.87096 A16 1.93527 0.00000 0.00000 0.00001 0.00001 1.93528 A17 1.86221 0.00000 0.00000 -0.00001 -0.00001 1.86220 A18 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A19 1.88269 0.00000 0.00000 0.00000 0.00000 1.88270 A20 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A21 1.97544 0.00000 0.00000 0.00000 0.00000 1.97544 A22 1.85959 0.00000 0.00000 0.00000 0.00000 1.85958 A23 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A24 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A25 1.93485 0.00000 0.00000 0.00000 0.00000 1.93485 A26 1.93400 0.00000 0.00000 0.00000 0.00000 1.93400 A27 1.93684 0.00000 0.00000 0.00000 0.00000 1.93685 A28 1.88664 0.00000 0.00000 0.00000 0.00000 1.88664 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.88475 0.00000 0.00000 0.00000 0.00000 1.88475 A31 1.94241 -0.00001 0.00000 0.00000 0.00000 1.94240 A32 1.80494 0.00000 0.00000 0.00002 0.00002 1.80496 A33 2.81270 0.00000 0.00000 -0.00001 -0.00001 2.81269 A34 1.92447 -0.00001 0.00000 0.00000 0.00000 1.92447 A35 1.77589 0.00000 0.00000 -0.00001 -0.00001 1.77588 D1 3.03687 0.00000 0.00000 -0.00014 -0.00014 3.03673 D2 -1.09340 0.00000 0.00000 -0.00012 -0.00012 -1.09352 D3 1.08103 0.00000 0.00000 -0.00014 -0.00014 1.08089 D4 -1.15423 0.00000 0.00000 -0.00014 -0.00014 -1.15437 D5 0.99869 0.00000 0.00000 -0.00012 -0.00012 0.99857 D6 -3.11007 0.00000 0.00000 -0.00014 -0.00014 -3.11021 D7 0.93556 0.00000 0.00000 -0.00013 -0.00013 0.93542 D8 3.08847 0.00000 0.00000 -0.00011 -0.00011 3.08836 D9 -1.02028 0.00000 0.00000 -0.00014 -0.00014 -1.02042 D10 0.61775 0.00000 0.00000 0.00003 0.00003 0.61779 D11 -1.56803 0.00000 0.00000 0.00000 0.00000 -1.56803 D12 2.64547 0.00000 0.00000 0.00001 0.00001 2.64548 D13 2.78911 0.00000 0.00000 0.00005 0.00005 2.78915 D14 0.60332 0.00000 0.00000 0.00002 0.00002 0.60334 D15 -1.46637 0.00000 0.00000 0.00003 0.00003 -1.46634 D16 -1.57891 0.00000 0.00000 0.00004 0.00004 -1.57887 D17 2.51849 0.00000 0.00000 0.00001 0.00001 2.51851 D18 0.44880 0.00000 0.00000 0.00002 0.00002 0.44883 D19 -1.16718 0.00000 0.00000 0.00002 0.00002 -1.16716 D20 3.05520 0.00000 0.00000 0.00001 0.00001 3.05521 D21 1.05043 0.00000 0.00000 0.00001 0.00001 1.05044 D22 0.87789 0.00000 0.00000 -0.00003 -0.00003 0.87786 D23 -1.12735 0.00000 0.00000 -0.00002 -0.00002 -1.12737 D24 3.01245 0.00000 0.00000 -0.00002 -0.00002 3.01243 D25 -1.30923 0.00000 0.00000 -0.00005 -0.00005 -1.30929 D26 2.96871 0.00000 0.00000 -0.00005 -0.00005 2.96866 D27 0.82533 0.00000 0.00000 -0.00005 -0.00005 0.82528 D28 2.94132 0.00000 0.00000 -0.00005 -0.00005 2.94127 D29 0.93608 0.00000 0.00000 -0.00005 -0.00005 0.93603 D30 -1.20730 0.00000 0.00000 -0.00005 -0.00005 -1.20735 D31 -1.62212 0.00000 0.00000 -0.00004 -0.00004 -1.62216 D32 0.45497 0.00000 0.00000 -0.00005 -0.00005 0.45493 D33 2.53474 0.00000 0.00000 -0.00004 -0.00004 2.53470 D34 1.01902 0.00000 0.00000 -0.00003 -0.00003 1.01899 D35 3.11390 0.00000 0.00000 -0.00004 -0.00004 3.11387 D36 -1.07547 0.00000 0.00000 -0.00004 -0.00004 -1.07550 D37 3.12990 0.00000 0.00000 -0.00002 -0.00002 3.12987 D38 -1.05841 0.00000 0.00000 -0.00003 -0.00003 -1.05843 D39 1.03541 0.00000 0.00000 -0.00003 -0.00003 1.03538 D40 -1.10180 0.00000 0.00000 -0.00003 -0.00003 -1.10182 D41 0.99309 0.00000 0.00000 -0.00003 -0.00003 0.99305 D42 3.08690 0.00000 0.00000 -0.00003 -0.00003 3.08687 D43 -1.30048 0.00000 0.00000 0.00012 0.00012 -1.30036 D44 0.23759 0.00000 0.00000 -0.00103 -0.00103 0.23655 D45 0.02224 0.00000 0.00000 0.00105 0.00105 0.02330 D46 1.03125 0.00000 0.00000 -0.00016 -0.00016 1.03110 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.002833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5121 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0914 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5314 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4455 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5159 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4467 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,12) 1.522 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3572 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1915 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1756 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3565 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.6536 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8547 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.234 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3874 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1122 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5469 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9214 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.8811 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.7748 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9668 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.1477 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.3798 -DE/DX = 0.0 ! ! A13 A(5,7,8) 111.0241 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.9038 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.2 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.8829 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.6968 -DE/DX = 0.0 ! ! A18 A(9,7,19) 107.8145 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.8703 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.1889 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1841 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5464 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2866 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5042 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8588 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8099 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.9729 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0966 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9929 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9882 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.2917 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.4154 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.1558 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.2641 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.7511 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 173.9999 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.6471 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 61.9386 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.1325 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.2205 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.1938 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.6034 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.9563 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -58.458 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 35.3947 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -89.8416 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 151.574 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 159.804 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 34.5676 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -84.0167 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -90.4647 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 144.299 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 25.7146 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -66.8744 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 175.0502 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 60.185 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 50.2992 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -64.5924 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 172.6009 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -75.0136 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 170.0947 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 47.2881 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 168.5252 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 53.6335 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -69.1732 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -92.9404 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 26.0681 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 145.23 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 58.3855 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 178.4134 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -61.6197 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.3299 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -60.6422 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 59.3247 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -63.1282 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 56.8997 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 176.8666 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -74.5118 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 13.6127 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 1.2745 -DE/DX = 0.0 ! ! 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 2 days 18 hours 36 minutes 33.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:17:54 2017.