Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224520/Gau-5256.inp" -scrdir="/scratch/7224520/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5261. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-14-ts039.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -0.86098 -0.02253 1.61676 1 -0.63146 -1.05651 1.91123 1 -0.22078 0.65873 2.18458 1 -1.90374 0.17919 1.87243 6 -0.61226 0.18874 0.14496 1 -0.75189 1.49372 -0.13164 6 0.84866 0.30264 -0.37508 6 1.89358 -0.64021 0.21588 1 1.87158 -0.57059 1.30971 1 2.87728 -0.27091 -0.10132 6 1.71625 -2.09607 -0.23558 1 1.76903 -2.18356 -1.3275 1 2.50744 -2.7242 0.18832 1 0.75304 -2.5097 0.08349 8 -1.31081 -0.60915 -0.74237 8 -2.6783 -0.8112 -0.27049 1 -3.13808 -0.76766 -1.1294 1 0.8129 0.21402 -1.47058 8 1.19641 1.64486 -0.01562 8 0.06059 2.41826 -0.42039 Add virtual bond connecting atoms C5 and H6 Dist= 2.53D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0993 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5075 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3413 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5549 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3827 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2642 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5265 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4324 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0963 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5345 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0967 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4607 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9752 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4325 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9395 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0761 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0314 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7948 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.8424 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1057 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.6938 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.4591 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 117.5351 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.5682 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 112.1167 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 107.596 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.7667 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 117.9332 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 107.2616 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.2877 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 110.9872 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 108.3876 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 109.4762 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 109.47 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 107.0859 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 113.1414 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.5582 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 110.5779 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 109.7408 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.2872 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.2831 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.9651 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.7436 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.5846 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.8026 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.2107 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 98.6666 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.0342 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.8777 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -172.7492 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -74.7204 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 58.5952 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -52.8395 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 45.1893 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) 178.5049 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 66.937 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 164.9658 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -61.7186 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 107.8597 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -12.4909 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -120.5109 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 40.8411 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 166.9459 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -77.903 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 150.9892 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -82.906 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 32.2451 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -96.5617 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) 29.5431 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 144.6942 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) 38.7511 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) -88.2647 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) 177.0986 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -13.667 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) -52.7615 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -167.9056 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) 71.0535 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -177.0337 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 67.8222 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) -53.2186 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 62.7122 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) -52.4319 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -173.4727 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -45.6593 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -170.9428 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 67.8659 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 58.6377 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) 178.1554 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -61.8103 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -178.1571 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -58.6394 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 61.3949 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -60.8895 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 58.6282 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.6625 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) 141.453 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 34.7449 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860978 -0.022533 1.616760 2 1 0 -0.631462 -1.056512 1.911227 3 1 0 -0.220783 0.658728 2.184578 4 1 0 -1.903740 0.179193 1.872427 5 6 0 -0.612257 0.188738 0.144960 6 1 0 -0.751890 1.493716 -0.131640 7 6 0 0.848655 0.302639 -0.375079 8 6 0 1.893584 -0.640213 0.215880 9 1 0 1.871575 -0.570590 1.309707 10 1 0 2.877277 -0.270913 -0.101324 11 6 0 1.716253 -2.096072 -0.235580 12 1 0 1.769029 -2.183558 -1.327500 13 1 0 2.507440 -2.724195 0.188320 14 1 0 0.753040 -2.509697 0.083492 15 8 0 -1.310807 -0.609150 -0.742374 16 8 0 -2.678300 -0.811199 -0.270491 17 1 0 -3.138078 -0.767660 -1.129402 18 1 0 0.812899 0.214018 -1.470579 19 8 0 1.196412 1.644857 -0.015620 20 8 0 0.060588 2.418256 -0.420385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099318 0.000000 3 H 1.093793 1.784776 0.000000 4 H 1.092434 1.774025 1.777565 0.000000 5 C 1.507545 2.161184 2.129362 2.156887 0.000000 6 H 2.316854 3.269782 2.518759 2.659138 1.341258 7 C 2.644996 3.043885 2.796845 3.555587 1.554888 8 C 3.151445 3.069750 3.167581 4.223179 2.640346 9 H 2.803836 2.619760 2.579648 3.889966 2.846513 10 H 4.121657 4.120531 3.960752 5.191956 3.528283 11 C 3.791154 3.346824 4.147071 4.767061 3.284376 12 H 4.500626 4.185922 4.936865 5.413996 3.669666 13 H 4.548149 3.949972 4.782511 5.542958 4.268439 14 H 3.337956 2.714628 3.924514 4.181973 3.024792 15 O 2.472242 2.775471 3.370863 2.794680 1.382736 16 O 2.736123 3.001603 3.771928 2.484536 2.332597 17 H 3.644421 3.951200 4.639791 3.380991 2.986380 18 H 3.519870 3.890635 3.824453 4.307787 2.154455 19 O 3.110901 3.788305 2.796742 3.914567 2.327521 20 O 3.310090 4.241387 3.156096 3.758853 2.396474 6 7 8 9 10 6 H 0.000000 7 C 2.009893 0.000000 8 C 3.416571 1.526460 0.000000 9 H 3.636126 2.155782 1.096261 0.000000 10 H 4.035553 2.125844 1.097567 1.758480 0.000000 11 C 4.357650 2.554604 1.534532 2.176955 2.167304 12 H 4.616000 2.816979 2.186195 3.093064 2.527832 13 H 5.340073 3.497243 2.172685 2.509950 2.497852 14 H 4.282337 2.851081 2.193932 2.552422 3.091714 15 O 2.259962 2.372665 3.344748 3.786830 4.250341 16 O 3.007153 3.700133 4.600860 4.822477 5.584350 17 H 3.435585 4.196258 5.209957 5.575367 6.122761 18 H 2.424654 1.099660 2.177552 3.076751 2.524217 19 O 1.957597 1.432374 2.400247 2.668434 2.550064 20 O 1.264226 2.258083 3.622008 3.899499 3.907322 11 12 13 14 15 11 C 0.000000 12 H 1.096690 0.000000 13 H 1.095539 1.770664 0.000000 14 H 1.095752 1.769039 1.770570 0.000000 15 O 3.410406 3.508065 4.463028 2.924653 0.000000 16 O 4.578669 4.772774 5.546347 3.845035 1.460662 17 H 5.111568 5.111136 6.118521 4.432449 1.874523 18 H 2.770882 2.585155 3.775779 3.136454 2.391237 19 O 3.783275 4.087258 4.566071 4.179321 3.448893 20 O 4.811916 4.991825 5.727339 5.001810 3.339100 16 17 18 19 20 16 O 0.000000 17 H 0.975202 0.000000 18 H 3.831416 4.085378 0.000000 19 O 4.594623 5.084147 2.076364 0.000000 20 O 4.237140 4.569927 2.554906 1.432507 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860978 -0.022533 1.616760 2 1 0 -0.631462 -1.056512 1.911227 3 1 0 -0.220783 0.658728 2.184578 4 1 0 -1.903740 0.179193 1.872427 5 6 0 -0.612257 0.188738 0.144960 6 1 0 -0.751890 1.493716 -0.131640 7 6 0 0.848655 0.302639 -0.375079 8 6 0 1.893584 -0.640213 0.215880 9 1 0 1.871575 -0.570590 1.309707 10 1 0 2.877277 -0.270913 -0.101324 11 6 0 1.716253 -2.096072 -0.235580 12 1 0 1.769029 -2.183558 -1.327500 13 1 0 2.507440 -2.724195 0.188320 14 1 0 0.753040 -2.509697 0.083492 15 8 0 -1.310807 -0.609150 -0.742374 16 8 0 -2.678300 -0.811199 -0.270491 17 1 0 -3.138078 -0.767660 -1.129402 18 1 0 0.812899 0.214018 -1.470579 19 8 0 1.196412 1.644857 -0.015620 20 8 0 0.060588 2.418256 -0.420385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6875353 1.3608568 0.9389154 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.5888358437 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.5766960850 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 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810353258 A.U. after 20 cycles NFock= 20 Conv=0.78D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7601, after 0.7501 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 0.81508576D+02 **** Warning!!: The largest beta MO coefficient is 0.82592462D+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= 1.95D-01 1.02D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-02 2.41D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.77D-04 3.52D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-05 4.04D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-07 3.61D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.25D-09 4.26D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.10D-11 4.30D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.68D-13 4.44D-08. 26 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.45D-14 1.09D-08. 21 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-14 8.22D-09. 19 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 5.54D-09. 13 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.07D-15 4.94D-09. 10 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.52D-15 4.55D-09. 10 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-14 5.54D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.59D-15 4.58D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-14 8.47D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.43D-15 3.61D-09. 5 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-14 4.87D-09. 5 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 4.73D-09. 5 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 6.40D-15 4.29D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 3.58D-15 3.20D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-14 6.29D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 6.03D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 7.19D-15 4.27D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-14 6.02D-09. 4 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 7.04D-15 3.48D-09. 4 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 2.65D-14 7.47D-09. 4 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 5.59D-15 3.21D-09. 4 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-14 6.73D-09. 4 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D-15 3.78D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 5.50D-15 3.42D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 5.31D-15 4.09D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 6.47D-15 4.95D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 5.63D-15 3.96D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 9.63D-15 5.19D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 6.47D-15 4.45D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 8.65D-15 5.21D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 8.28D-15 4.47D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 9.73D-15 5.80D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 2.30D-15 2.68D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 9.19D-15 6.81D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 4.05D-15 3.17D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-14 5.64D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 9.00D-15 4.74D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 5.12D-15 3.08D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-14 7.99D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 8.93D-15 4.82D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 4.54D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 6.02D-15 4.20D-09. 3 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 6.70D-15 3.89D-09. 3 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-14 7.55D-09. 3 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 4.82D-09. 3 vectors produced by pass 52 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 4.37D-09. 2 vectors produced by pass 53 Test12= 7.31D-14 1.59D-09 XBig12= 4.09D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 691 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 -- -19.36353 -19.34300 -19.31000 -19.29906 -10.38170 Alpha occ. eigenvalues -- -10.36085 -10.30129 -10.30022 -10.28908 -1.26401 Alpha occ. eigenvalues -- -1.21978 -1.06582 -0.98020 -0.89311 -0.86484 Alpha occ. eigenvalues -- -0.79391 -0.73449 -0.66706 -0.65126 -0.63390 Alpha occ. eigenvalues -- -0.60789 -0.56670 -0.55469 -0.54005 -0.52951 Alpha occ. eigenvalues -- -0.50635 -0.50555 -0.48175 -0.47629 -0.46039 Alpha occ. eigenvalues -- -0.45898 -0.44426 -0.42895 -0.41860 -0.40020 Alpha occ. eigenvalues -- -0.33492 -0.30760 Alpha virt. eigenvalues -- 0.02337 0.03189 0.03697 0.04476 0.04912 Alpha virt. eigenvalues -- 0.05327 0.05626 0.06234 0.06548 0.06776 Alpha virt. eigenvalues -- 0.07975 0.08247 0.09854 0.10925 0.11366 Alpha virt. eigenvalues -- 0.11405 0.11671 0.12036 0.12314 0.12694 Alpha virt. eigenvalues -- 0.13011 0.13764 0.14365 0.14833 0.15081 Alpha virt. eigenvalues -- 0.15476 0.15718 0.16080 0.16734 0.17381 Alpha virt. eigenvalues -- 0.17722 0.18634 0.19125 0.19439 0.19889 Alpha virt. eigenvalues -- 0.20188 0.20841 0.22437 0.22840 0.23474 Alpha virt. eigenvalues -- 0.23753 0.23919 0.24756 0.25271 0.25680 Alpha virt. eigenvalues -- 0.26155 0.26698 0.26738 0.27536 0.27806 Alpha virt. eigenvalues -- 0.28416 0.28835 0.29091 0.29265 0.30425 Alpha virt. eigenvalues -- 0.30650 0.31551 0.32280 0.32834 0.33209 Alpha virt. eigenvalues -- 0.33415 0.34270 0.34704 0.35172 0.35544 Alpha virt. eigenvalues -- 0.36360 0.36542 0.37039 0.37395 0.37840 Alpha virt. eigenvalues -- 0.38761 0.38891 0.39201 0.39262 0.39667 Alpha virt. eigenvalues -- 0.40164 0.40786 0.40996 0.41764 0.42043 Alpha virt. eigenvalues -- 0.43085 0.43486 0.44050 0.44354 0.44688 Alpha virt. eigenvalues -- 0.45443 0.45665 0.46344 0.46970 0.47651 Alpha virt. eigenvalues -- 0.48000 0.48341 0.48619 0.49558 0.50727 Alpha virt. eigenvalues -- 0.51243 0.51684 0.52101 0.52361 0.53238 Alpha virt. eigenvalues -- 0.53712 0.54298 0.54981 0.55091 0.55602 Alpha virt. eigenvalues -- 0.56089 0.56728 0.57470 0.58276 0.58955 Alpha virt. eigenvalues -- 0.59544 0.60028 0.60349 0.61528 0.62454 Alpha virt. eigenvalues -- 0.63109 0.63858 0.64424 0.64973 0.65692 Alpha virt. eigenvalues -- 0.66137 0.66766 0.67444 0.68158 0.69600 Alpha virt. eigenvalues -- 0.70717 0.71377 0.71894 0.72292 0.72751 Alpha virt. eigenvalues -- 0.74049 0.74297 0.74884 0.75707 0.76582 Alpha virt. eigenvalues -- 0.77122 0.77216 0.77713 0.78118 0.79347 Alpha virt. eigenvalues -- 0.80099 0.80868 0.81487 0.81862 0.82551 Alpha virt. eigenvalues -- 0.83215 0.83735 0.84266 0.84623 0.85757 Alpha virt. eigenvalues -- 0.86854 0.87288 0.87483 0.88869 0.89086 Alpha virt. eigenvalues -- 0.89340 0.90027 0.91288 0.91388 0.91832 Alpha virt. eigenvalues -- 0.92670 0.93224 0.94545 0.95026 0.95233 Alpha virt. eigenvalues -- 0.95581 0.96173 0.96802 0.97211 0.98044 Alpha virt. eigenvalues -- 0.98515 0.99507 1.00910 1.01307 1.01482 Alpha virt. eigenvalues -- 1.02036 1.02700 1.03095 1.03728 1.04898 Alpha virt. eigenvalues -- 1.06004 1.06324 1.06794 1.07426 1.08723 Alpha virt. eigenvalues -- 1.08810 1.09604 1.10639 1.11044 1.11478 Alpha virt. eigenvalues -- 1.12690 1.12888 1.13663 1.14153 1.14700 Alpha virt. eigenvalues -- 1.15000 1.16038 1.16840 1.17412 1.18521 Alpha virt. eigenvalues -- 1.19567 1.19973 1.20510 1.21187 1.21788 Alpha virt. eigenvalues -- 1.22473 1.23336 1.23806 1.24561 1.25218 Alpha virt. eigenvalues -- 1.26303 1.28310 1.29191 1.29425 1.30045 Alpha virt. eigenvalues -- 1.31063 1.31247 1.32245 1.34057 1.34682 Alpha virt. eigenvalues -- 1.35493 1.36894 1.37560 1.38444 1.39006 Alpha virt. eigenvalues -- 1.40626 1.41227 1.41529 1.43216 1.43809 Alpha virt. eigenvalues -- 1.43989 1.44514 1.45091 1.46113 1.46676 Alpha virt. eigenvalues -- 1.46878 1.47704 1.48071 1.49281 1.50000 Alpha virt. eigenvalues -- 1.51384 1.51670 1.52278 1.52764 1.53705 Alpha virt. eigenvalues -- 1.55082 1.55322 1.55874 1.56933 1.57485 Alpha virt. eigenvalues -- 1.58630 1.59729 1.60520 1.60798 1.61539 Alpha virt. eigenvalues -- 1.61806 1.62101 1.62766 1.63730 1.64848 Alpha virt. eigenvalues -- 1.65451 1.66219 1.67070 1.67470 1.68829 Alpha virt. eigenvalues -- 1.69736 1.69834 1.70731 1.71717 1.72209 Alpha virt. eigenvalues -- 1.73219 1.73937 1.75284 1.76010 1.76730 Alpha virt. eigenvalues -- 1.77207 1.78206 1.79014 1.80434 1.81031 Alpha virt. eigenvalues -- 1.81223 1.83149 1.83981 1.84213 1.85083 Alpha virt. eigenvalues -- 1.85929 1.86608 1.87754 1.88635 1.89701 Alpha virt. eigenvalues -- 1.90409 1.91218 1.91907 1.92641 1.93513 Alpha virt. eigenvalues -- 1.94696 1.95954 1.97891 1.99413 1.99860 Alpha virt. eigenvalues -- 2.00825 2.01210 2.02415 2.04013 2.05525 Alpha virt. eigenvalues -- 2.06907 2.08324 2.09882 2.10661 2.11979 Alpha virt. eigenvalues -- 2.12540 2.13684 2.14492 2.15749 2.15930 Alpha virt. eigenvalues -- 2.17194 2.18033 2.19768 2.20969 2.21152 Alpha virt. eigenvalues -- 2.21621 2.22358 2.24178 2.24455 2.26202 Alpha virt. eigenvalues -- 2.28096 2.28790 2.29915 2.30346 2.31710 Alpha virt. eigenvalues -- 2.32777 2.33605 2.34487 2.35390 2.36458 Alpha virt. eigenvalues -- 2.37674 2.37982 2.40957 2.42140 2.43068 Alpha virt. eigenvalues -- 2.44258 2.46431 2.47045 2.48391 2.48832 Alpha virt. eigenvalues -- 2.53485 2.54099 2.55799 2.56188 2.57439 Alpha virt. eigenvalues -- 2.58518 2.62170 2.63582 2.64557 2.66322 Alpha virt. eigenvalues -- 2.67587 2.69254 2.70003 2.72310 2.72887 Alpha virt. eigenvalues -- 2.75556 2.79126 2.79395 2.80330 2.83453 Alpha virt. eigenvalues -- 2.85421 2.85958 2.90203 2.90885 2.92432 Alpha virt. eigenvalues -- 2.93627 2.95814 2.97666 2.99695 3.02088 Alpha virt. eigenvalues -- 3.03877 3.04668 3.06801 3.09389 3.12033 Alpha virt. eigenvalues -- 3.14360 3.16173 3.17548 3.18034 3.21156 Alpha virt. eigenvalues -- 3.22188 3.23613 3.25331 3.26210 3.26630 Alpha virt. eigenvalues -- 3.27752 3.31858 3.32274 3.33827 3.35664 Alpha virt. eigenvalues -- 3.36939 3.39183 3.39624 3.41532 3.42239 Alpha virt. eigenvalues -- 3.43255 3.45840 3.46674 3.47223 3.47649 Alpha virt. eigenvalues -- 3.49654 3.53046 3.53396 3.53932 3.54273 Alpha virt. eigenvalues -- 3.55692 3.57389 3.57735 3.59938 3.62220 Alpha virt. eigenvalues -- 3.63278 3.64019 3.66018 3.66545 3.67141 Alpha virt. eigenvalues -- 3.67740 3.69002 3.70380 3.72186 3.72818 Alpha virt. eigenvalues -- 3.74357 3.76433 3.77458 3.78205 3.78735 Alpha virt. eigenvalues -- 3.80539 3.81225 3.81886 3.84335 3.85464 Alpha virt. eigenvalues -- 3.87231 3.87508 3.90151 3.90310 3.92041 Alpha virt. eigenvalues -- 3.93669 3.94119 3.95352 3.98204 3.98297 Alpha virt. eigenvalues -- 3.99243 4.01891 4.02800 4.03083 4.04570 Alpha virt. eigenvalues -- 4.05767 4.06075 4.07731 4.08257 4.08955 Alpha virt. eigenvalues -- 4.11253 4.13966 4.14847 4.16314 4.18325 Alpha virt. eigenvalues -- 4.19367 4.21939 4.22453 4.25179 4.27609 Alpha virt. eigenvalues -- 4.28312 4.28793 4.29139 4.30964 4.32324 Alpha virt. eigenvalues -- 4.33818 4.34462 4.37322 4.39039 4.40017 Alpha virt. eigenvalues -- 4.41257 4.42098 4.43145 4.44757 4.46959 Alpha virt. eigenvalues -- 4.49728 4.50959 4.51814 4.52819 4.56401 Alpha virt. eigenvalues -- 4.56821 4.58286 4.58879 4.59323 4.62603 Alpha virt. eigenvalues -- 4.63041 4.64439 4.68233 4.68943 4.69074 Alpha virt. eigenvalues -- 4.71030 4.72465 4.74527 4.75463 4.77277 Alpha virt. eigenvalues -- 4.79320 4.80870 4.82208 4.85613 4.85717 Alpha virt. eigenvalues -- 4.86694 4.87863 4.91391 4.92871 4.94376 Alpha virt. eigenvalues -- 4.94929 4.96092 4.97225 5.00261 5.01498 Alpha virt. eigenvalues -- 5.02284 5.03877 5.04489 5.06582 5.08166 Alpha virt. eigenvalues -- 5.11371 5.12701 5.14086 5.15977 5.17001 Alpha virt. eigenvalues -- 5.18812 5.19956 5.22489 5.23617 5.25635 Alpha virt. eigenvalues -- 5.25829 5.27858 5.30222 5.31235 5.35372 Alpha virt. eigenvalues -- 5.37081 5.40084 5.41662 5.42548 5.45414 Alpha virt. eigenvalues -- 5.47628 5.47982 5.50188 5.52016 5.57231 Alpha virt. eigenvalues -- 5.60291 5.61170 5.64735 5.66931 5.68961 Alpha virt. eigenvalues -- 5.74144 5.77139 5.79623 5.84564 5.88316 Alpha virt. eigenvalues -- 5.88751 5.91647 5.94255 5.95269 5.98289 Alpha virt. eigenvalues -- 6.00449 6.05032 6.06415 6.08833 6.12013 Alpha virt. eigenvalues -- 6.13888 6.18861 6.24676 6.26833 6.27898 Alpha virt. eigenvalues -- 6.29537 6.39025 6.45754 6.46981 6.50395 Alpha virt. eigenvalues -- 6.51218 6.55204 6.55862 6.56933 6.61092 Alpha virt. eigenvalues -- 6.61434 6.62381 6.66415 6.67557 6.69469 Alpha virt. eigenvalues -- 6.71567 6.73738 6.76396 6.77908 6.80263 Alpha virt. eigenvalues -- 6.82846 6.88072 6.90100 6.90652 6.92220 Alpha virt. eigenvalues -- 6.95310 6.97765 7.00273 7.00776 7.04210 Alpha virt. eigenvalues -- 7.07470 7.08815 7.09901 7.14951 7.16320 Alpha virt. eigenvalues -- 7.21281 7.26959 7.30893 7.33190 7.41954 Alpha virt. eigenvalues -- 7.46693 7.50064 7.53792 7.59790 7.69565 Alpha virt. eigenvalues -- 7.85895 7.90946 7.94571 8.09168 8.29793 Alpha virt. eigenvalues -- 8.38054 13.93309 14.83891 14.90589 15.50603 Alpha virt. eigenvalues -- 16.97300 17.07872 17.86069 18.54951 19.03046 Beta occ. eigenvalues -- -19.35993 -19.34278 -19.30944 -19.28818 -10.37496 Beta occ. eigenvalues -- -10.36091 -10.30115 -10.30009 -10.28908 -1.25835 Beta occ. eigenvalues -- -1.20886 -1.06023 -0.96258 -0.88631 -0.85838 Beta occ. eigenvalues -- -0.78921 -0.72954 -0.66125 -0.64119 -0.62534 Beta occ. eigenvalues -- -0.59501 -0.55838 -0.54964 -0.53337 -0.52355 Beta occ. eigenvalues -- -0.50035 -0.49615 -0.47889 -0.46671 -0.45624 Beta occ. eigenvalues -- -0.45021 -0.44038 -0.41674 -0.41073 -0.37900 Beta occ. eigenvalues -- -0.32064 Beta virt. eigenvalues -- -0.04882 0.02432 0.03245 0.03780 0.04528 Beta virt. eigenvalues -- 0.04989 0.05447 0.05745 0.06293 0.06726 Beta virt. eigenvalues -- 0.06852 0.08006 0.08352 0.09990 0.10954 Beta virt. eigenvalues -- 0.11474 0.11601 0.11803 0.12162 0.12448 Beta virt. eigenvalues -- 0.12745 0.13163 0.13843 0.14496 0.14931 Beta virt. eigenvalues -- 0.15120 0.15526 0.15837 0.16109 0.16768 Beta virt. eigenvalues -- 0.17463 0.17804 0.18736 0.19326 0.19544 Beta virt. eigenvalues -- 0.20094 0.20472 0.20985 0.22566 0.23038 Beta virt. eigenvalues -- 0.23599 0.23917 0.24049 0.25117 0.25357 Beta virt. eigenvalues -- 0.26005 0.26316 0.26798 0.26928 0.27842 Beta virt. eigenvalues -- 0.27883 0.28555 0.29019 0.29233 0.29483 Beta virt. eigenvalues -- 0.30563 0.30989 0.31717 0.32314 0.32900 Beta virt. eigenvalues -- 0.33283 0.33547 0.34393 0.34788 0.35439 Beta virt. eigenvalues -- 0.35751 0.36593 0.36674 0.37184 0.37521 Beta virt. eigenvalues -- 0.38034 0.38847 0.39135 0.39325 0.39355 Beta virt. eigenvalues -- 0.39831 0.40292 0.40891 0.41162 0.41862 Beta virt. eigenvalues -- 0.42182 0.43163 0.43545 0.44123 0.44535 Beta virt. eigenvalues -- 0.44851 0.45522 0.45771 0.46533 0.47139 Beta virt. eigenvalues -- 0.47704 0.48141 0.48406 0.48743 0.49641 Beta virt. eigenvalues -- 0.50815 0.51449 0.51803 0.52188 0.52417 Beta virt. eigenvalues -- 0.53288 0.53869 0.54517 0.55069 0.55126 Beta virt. eigenvalues -- 0.55694 0.56318 0.56776 0.57616 0.58316 Beta virt. eigenvalues -- 0.59045 0.59655 0.60183 0.60399 0.61594 Beta virt. eigenvalues -- 0.62517 0.63285 0.63964 0.64541 0.65042 Beta virt. eigenvalues -- 0.65813 0.66188 0.66817 0.67543 0.68280 Beta virt. eigenvalues -- 0.69657 0.70879 0.71438 0.72002 0.72470 Beta virt. eigenvalues -- 0.72820 0.74185 0.74400 0.75021 0.75781 Beta virt. eigenvalues -- 0.76670 0.77196 0.77377 0.77777 0.78169 Beta virt. eigenvalues -- 0.79519 0.80183 0.81017 0.81546 0.81902 Beta virt. eigenvalues -- 0.82627 0.83241 0.83787 0.84299 0.84731 Beta virt. eigenvalues -- 0.85814 0.86977 0.87394 0.87563 0.88981 Beta virt. eigenvalues -- 0.89258 0.89436 0.90153 0.91329 0.91436 Beta virt. eigenvalues -- 0.91881 0.92732 0.93366 0.94591 0.95127 Beta virt. eigenvalues -- 0.95337 0.95838 0.96257 0.96947 0.97306 Beta virt. eigenvalues -- 0.98084 0.98616 0.99595 1.00957 1.01475 Beta virt. eigenvalues -- 1.01690 1.02111 1.02754 1.03191 1.03811 Beta virt. eigenvalues -- 1.05005 1.06198 1.06448 1.06904 1.07592 Beta virt. eigenvalues -- 1.08768 1.08941 1.09659 1.10748 1.11118 Beta virt. eigenvalues -- 1.11554 1.12790 1.12987 1.13761 1.14228 Beta virt. eigenvalues -- 1.14726 1.15049 1.16146 1.16924 1.17506 Beta virt. eigenvalues -- 1.18635 1.19654 1.20131 1.20573 1.21252 Beta virt. eigenvalues -- 1.21822 1.22538 1.23373 1.23886 1.24682 Beta virt. eigenvalues -- 1.25325 1.26369 1.28356 1.29294 1.29515 Beta virt. eigenvalues -- 1.30136 1.31166 1.31391 1.32323 1.34177 Beta virt. eigenvalues -- 1.34828 1.35526 1.36989 1.37655 1.38533 Beta virt. eigenvalues -- 1.39102 1.40792 1.41381 1.41642 1.43360 Beta virt. eigenvalues -- 1.43922 1.44070 1.44612 1.45174 1.46153 Beta virt. eigenvalues -- 1.46725 1.46936 1.47795 1.48152 1.49374 Beta virt. eigenvalues -- 1.50110 1.51534 1.51814 1.52477 1.52911 Beta virt. eigenvalues -- 1.53782 1.55140 1.55480 1.56179 1.57015 Beta virt. eigenvalues -- 1.57608 1.58740 1.59861 1.60649 1.60931 Beta virt. eigenvalues -- 1.61641 1.61955 1.62186 1.62928 1.63826 Beta virt. eigenvalues -- 1.64987 1.65622 1.66357 1.67196 1.67658 Beta virt. eigenvalues -- 1.68963 1.69783 1.69899 1.70777 1.71831 Beta virt. eigenvalues -- 1.72296 1.73404 1.74087 1.75601 1.76223 Beta virt. eigenvalues -- 1.76920 1.77369 1.78391 1.79083 1.80590 Beta virt. eigenvalues -- 1.81233 1.81384 1.83293 1.84115 1.84410 Beta virt. eigenvalues -- 1.85257 1.86041 1.86734 1.87920 1.88771 Beta virt. eigenvalues -- 1.89833 1.90703 1.91357 1.92270 1.92829 Beta virt. eigenvalues -- 1.93640 1.94938 1.96122 1.98037 1.99503 Beta virt. eigenvalues -- 2.00019 2.00940 2.01401 2.02600 2.04248 Beta virt. eigenvalues -- 2.05609 2.07161 2.08503 2.10202 2.10761 Beta virt. eigenvalues -- 2.12080 2.12740 2.13831 2.14581 2.15872 Beta virt. eigenvalues -- 2.16078 2.17410 2.18205 2.20061 2.21191 Beta virt. eigenvalues -- 2.21330 2.21817 2.22581 2.24348 2.24577 Beta virt. eigenvalues -- 2.26400 2.28336 2.29005 2.30046 2.30503 Beta virt. eigenvalues -- 2.31977 2.33048 2.33909 2.34654 2.35709 Beta virt. eigenvalues -- 2.36713 2.38100 2.38420 2.41286 2.42429 Beta virt. eigenvalues -- 2.43268 2.44597 2.46751 2.47276 2.48603 Beta virt. eigenvalues -- 2.48999 2.53669 2.54428 2.56236 2.56520 Beta virt. eigenvalues -- 2.57615 2.58771 2.62375 2.63909 2.64838 Beta virt. eigenvalues -- 2.66679 2.67807 2.69506 2.70212 2.72446 Beta virt. eigenvalues -- 2.73077 2.75862 2.79445 2.79657 2.80693 Beta virt. eigenvalues -- 2.83808 2.85632 2.86122 2.90451 2.91081 Beta virt. eigenvalues -- 2.92633 2.93868 2.96206 2.98268 2.99983 Beta virt. eigenvalues -- 3.02456 3.04320 3.05008 3.06968 3.09809 Beta virt. eigenvalues -- 3.12213 3.14623 3.16401 3.17861 3.18349 Beta virt. eigenvalues -- 3.21553 3.22469 3.24034 3.25604 3.26413 Beta virt. eigenvalues -- 3.27012 3.28023 3.32080 3.32509 3.34109 Beta virt. eigenvalues -- 3.35889 3.37098 3.39491 3.40001 3.41848 Beta virt. eigenvalues -- 3.42596 3.43601 3.45940 3.46940 3.47636 Beta virt. eigenvalues -- 3.47847 3.50052 3.53218 3.53736 3.54305 Beta virt. eigenvalues -- 3.54652 3.55846 3.57583 3.58019 3.60126 Beta virt. eigenvalues -- 3.62474 3.63500 3.64310 3.66229 3.66895 Beta virt. eigenvalues -- 3.67445 3.67959 3.69247 3.70664 3.72461 Beta virt. eigenvalues -- 3.72947 3.74507 3.76552 3.77666 3.78697 Beta virt. eigenvalues -- 3.78983 3.80722 3.81459 3.82071 3.84611 Beta virt. eigenvalues -- 3.85863 3.87475 3.87872 3.90601 3.90836 Beta virt. eigenvalues -- 3.92382 3.93969 3.94395 3.95771 3.98433 Beta virt. eigenvalues -- 3.98751 3.99516 4.01992 4.03047 4.03315 Beta virt. eigenvalues -- 4.04773 4.06058 4.06532 4.08037 4.08595 Beta virt. eigenvalues -- 4.09157 4.11493 4.14280 4.15017 4.16651 Beta virt. eigenvalues -- 4.18563 4.19585 4.22128 4.23046 4.25577 Beta virt. eigenvalues -- 4.27770 4.28717 4.29147 4.29515 4.31202 Beta virt. eigenvalues -- 4.32674 4.34079 4.34737 4.37642 4.39536 Beta virt. eigenvalues -- 4.40473 4.41710 4.42360 4.43326 4.44981 Beta virt. eigenvalues -- 4.47227 4.50008 4.51335 4.52146 4.53034 Beta virt. eigenvalues -- 4.56672 4.57101 4.58514 4.59093 4.59434 Beta virt. eigenvalues -- 4.62745 4.63128 4.64552 4.68484 4.69167 Beta virt. eigenvalues -- 4.69409 4.71165 4.72676 4.74713 4.75561 Beta virt. eigenvalues -- 4.77566 4.79478 4.81094 4.82524 4.85788 Beta virt. eigenvalues -- 4.85860 4.86995 4.88123 4.91515 4.93141 Beta virt. eigenvalues -- 4.94489 4.95185 4.96355 4.97579 5.00410 Beta virt. eigenvalues -- 5.01657 5.02453 5.03988 5.04692 5.06726 Beta virt. eigenvalues -- 5.08287 5.11526 5.12951 5.14258 5.16090 Beta virt. eigenvalues -- 5.17181 5.18927 5.20175 5.22548 5.23728 Beta virt. eigenvalues -- 5.25776 5.26046 5.28064 5.30420 5.31539 Beta virt. eigenvalues -- 5.35456 5.37199 5.40245 5.41766 5.42730 Beta virt. eigenvalues -- 5.45571 5.48044 5.48211 5.50267 5.52217 Beta virt. eigenvalues -- 5.57367 5.60458 5.61743 5.64987 5.67139 Beta virt. eigenvalues -- 5.69078 5.74501 5.77287 5.80036 5.85399 Beta virt. eigenvalues -- 5.88395 5.88861 5.91896 5.94406 5.95365 Beta virt. eigenvalues -- 5.98446 6.00640 6.05098 6.06847 6.09174 Beta virt. eigenvalues -- 6.12184 6.15099 6.19378 6.24887 6.27278 Beta virt. eigenvalues -- 6.28301 6.30018 6.39102 6.46563 6.47128 Beta virt. eigenvalues -- 6.50805 6.51396 6.55425 6.56235 6.57934 Beta virt. eigenvalues -- 6.61868 6.62147 6.63061 6.67304 6.68374 Beta virt. eigenvalues -- 6.69647 6.72781 6.74169 6.76834 6.78389 Beta virt. eigenvalues -- 6.80858 6.83249 6.88737 6.90492 6.91228 Beta virt. eigenvalues -- 6.92572 6.96053 6.98480 7.00952 7.01883 Beta virt. eigenvalues -- 7.05699 7.07998 7.09914 7.11063 7.15533 Beta virt. eigenvalues -- 7.17925 7.22056 7.28238 7.32060 7.33892 Beta virt. eigenvalues -- 7.42617 7.47426 7.50944 7.55255 7.60982 Beta virt. eigenvalues -- 7.70487 7.86479 7.91555 7.96352 8.09327 Beta virt. eigenvalues -- 8.30047 8.38540 13.94650 14.84150 14.90754 Beta virt. eigenvalues -- 15.50936 16.97690 17.07939 17.86288 18.55168 Beta virt. eigenvalues -- 19.03283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.118558 0.344656 0.338995 0.487854 -0.167373 -0.117801 2 H 0.344656 0.419877 -0.033423 -0.019944 0.028602 0.008329 3 H 0.338995 -0.033423 0.439647 -0.031321 0.018195 -0.061104 4 H 0.487854 -0.019944 -0.031321 0.520432 -0.079432 -0.023104 5 C -0.167373 0.028602 0.018195 -0.079432 6.237222 0.217171 6 H -0.117801 0.008329 -0.061104 -0.023104 0.217171 0.590972 7 C -0.124912 -0.057495 0.003705 -0.029668 -0.188311 -0.058495 8 C -0.062914 -0.007970 -0.022888 0.011133 0.064200 0.027905 9 H -0.011882 -0.009122 -0.004748 0.003975 -0.049849 -0.000531 10 H 0.003105 0.001833 -0.003539 0.000066 0.006730 0.003015 11 C 0.012679 0.006433 0.004770 -0.003233 -0.026798 0.001783 12 H -0.000959 -0.000751 0.000590 0.000229 -0.001021 -0.000763 13 H 0.001032 0.000106 0.000005 -0.000067 0.002624 0.000417 14 H 0.002647 0.005703 -0.000087 -0.001140 -0.007354 0.002120 15 O 0.038152 0.000751 0.003437 0.001496 -0.332246 -0.043104 16 O -0.023557 -0.004901 0.012420 -0.045121 -0.099559 0.014867 17 H 0.003226 0.001271 -0.001616 0.003218 -0.005462 0.014145 18 H 0.027773 0.001875 0.004913 -0.002264 -0.089660 -0.035653 19 O 0.021745 -0.002317 0.012832 0.015134 0.063090 -0.057873 20 O 0.017925 -0.000849 0.011023 0.005430 -0.185734 0.067763 7 8 9 10 11 12 1 C -0.124912 -0.062914 -0.011882 0.003105 0.012679 -0.000959 2 H -0.057495 -0.007970 -0.009122 0.001833 0.006433 -0.000751 3 H 0.003705 -0.022888 -0.004748 -0.003539 0.004770 0.000590 4 H -0.029668 0.011133 0.003975 0.000066 -0.003233 0.000229 5 C -0.188311 0.064200 -0.049849 0.006730 -0.026798 -0.001021 6 H -0.058495 0.027905 -0.000531 0.003015 0.001783 -0.000763 7 C 5.925394 -0.204221 -0.025825 -0.139733 0.078817 0.013554 8 C -0.204221 5.740590 0.472370 0.506180 -0.047977 -0.006795 9 H -0.025825 0.472370 0.548449 -0.028122 -0.025536 0.002743 10 H -0.139733 0.506180 -0.028122 0.539615 -0.107204 -0.013317 11 C 0.078817 -0.047977 -0.025536 -0.107204 5.871997 0.420270 12 H 0.013554 -0.006795 0.002743 -0.013317 0.420270 0.369976 13 H 0.000302 -0.038046 -0.015708 -0.006404 0.448954 -0.002215 14 H -0.014513 0.024227 -0.005360 0.007978 0.313747 0.008521 15 O 0.095247 -0.025218 -0.005259 -0.001851 0.011508 -0.006147 16 O 0.000415 0.000067 -0.000095 0.000007 -0.000089 0.000438 17 H -0.003625 0.002783 0.000226 0.000093 -0.000229 -0.000020 18 H 0.331143 -0.108656 0.003154 -0.013691 0.008391 -0.005936 19 O -0.204614 0.057389 0.022520 0.004827 0.004051 0.000578 20 O -0.010585 -0.000492 -0.000993 0.000263 -0.008606 -0.000515 13 14 15 16 17 18 1 C 0.001032 0.002647 0.038152 -0.023557 0.003226 0.027773 2 H 0.000106 0.005703 0.000751 -0.004901 0.001271 0.001875 3 H 0.000005 -0.000087 0.003437 0.012420 -0.001616 0.004913 4 H -0.000067 -0.001140 0.001496 -0.045121 0.003218 -0.002264 5 C 0.002624 -0.007354 -0.332246 -0.099559 -0.005462 -0.089660 6 H 0.000417 0.002120 -0.043104 0.014867 0.014145 -0.035653 7 C 0.000302 -0.014513 0.095247 0.000415 -0.003625 0.331143 8 C -0.038046 0.024227 -0.025218 0.000067 0.002783 -0.108656 9 H -0.015708 -0.005360 -0.005259 -0.000095 0.000226 0.003154 10 H -0.006404 0.007978 -0.001851 0.000007 0.000093 -0.013691 11 C 0.448954 0.313747 0.011508 -0.000089 -0.000229 0.008391 12 H -0.002215 0.008521 -0.006147 0.000438 -0.000020 -0.005936 13 H 0.380662 -0.012141 0.003640 -0.000002 0.000023 0.002279 14 H -0.012141 0.354670 -0.006276 0.003406 0.000447 -0.006192 15 O 0.003640 -0.006276 8.840195 -0.138734 0.036621 0.037485 16 O -0.000002 0.003406 -0.138734 8.426371 0.135847 -0.003750 17 H 0.000023 0.000447 0.036621 0.135847 0.657345 -0.002965 18 H 0.002279 -0.006192 0.037485 -0.003750 -0.002965 0.565491 19 O -0.000415 -0.000966 0.014507 -0.002344 -0.000364 -0.066030 20 O 0.000081 -0.001349 -0.006451 0.009257 0.001558 0.023200 19 20 1 C 0.021745 0.017925 2 H -0.002317 -0.000849 3 H 0.012832 0.011023 4 H 0.015134 0.005430 5 C 0.063090 -0.185734 6 H -0.057873 0.067763 7 C -0.204614 -0.010585 8 C 0.057389 -0.000492 9 H 0.022520 -0.000993 10 H 0.004827 0.000263 11 C 0.004051 -0.008606 12 H 0.000578 -0.000515 13 H -0.000415 0.000081 14 H -0.000966 -0.001349 15 O 0.014507 -0.006451 16 O -0.002344 0.009257 17 H -0.000364 0.001558 18 H -0.066030 0.023200 19 O 8.804842 -0.153844 20 O -0.153844 8.757939 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001406 0.004372 -0.000210 0.004307 -0.062415 0.007058 2 H 0.004372 0.035037 -0.000225 -0.008480 0.006003 -0.002132 3 H -0.000210 -0.000225 -0.002180 0.002090 -0.005098 0.002369 4 H 0.004307 -0.008480 0.002090 0.014949 -0.016434 0.000870 5 C -0.062415 0.006003 -0.005098 -0.016434 0.975233 0.030370 6 H 0.007058 -0.002132 0.002369 0.000870 0.030370 -0.076817 7 C 0.017272 -0.001452 0.000741 0.003054 -0.056034 0.003339 8 C 0.000871 -0.002797 -0.000023 0.000967 -0.018376 -0.004114 9 H 0.001274 -0.004502 0.000468 0.001151 -0.011101 -0.000352 10 H -0.000107 0.000098 0.000077 -0.000015 0.002461 -0.000547 11 C 0.000391 0.000823 -0.000263 -0.000190 0.001883 0.000426 12 H 0.000058 0.000151 -0.000011 -0.000023 0.000643 0.000031 13 H -0.000023 -0.000343 -0.000035 0.000039 -0.001044 0.000055 14 H -0.000135 0.000875 0.000016 -0.000290 0.002868 -0.000035 15 O 0.009438 0.000388 0.000262 0.000807 -0.113263 0.002553 16 O 0.001880 -0.004163 0.000113 0.002696 -0.025056 -0.000821 17 H -0.000798 0.000115 0.000029 -0.000197 0.004544 -0.000417 18 H 0.001870 -0.000674 0.000284 0.000582 -0.034335 -0.007789 19 O -0.004771 0.001072 -0.000810 -0.001233 0.002414 0.003912 20 O 0.013418 -0.002383 0.001432 0.004126 -0.142932 -0.056312 7 8 9 10 11 12 1 C 0.017272 0.000871 0.001274 -0.000107 0.000391 0.000058 2 H -0.001452 -0.002797 -0.004502 0.000098 0.000823 0.000151 3 H 0.000741 -0.000023 0.000468 0.000077 -0.000263 -0.000011 4 H 0.003054 0.000967 0.001151 -0.000015 -0.000190 -0.000023 5 C -0.056034 -0.018376 -0.011101 0.002461 0.001883 0.000643 6 H 0.003339 -0.004114 -0.000352 -0.000547 0.000426 0.000031 7 C 0.013563 -0.009920 -0.002397 0.003595 0.005501 0.000506 8 C -0.009920 0.018854 0.005752 -0.002281 -0.001392 -0.001215 9 H -0.002397 0.005752 0.002260 -0.000746 -0.001499 -0.000550 10 H 0.003595 -0.002281 -0.000746 -0.001714 0.001599 0.000174 11 C 0.005501 -0.001392 -0.001499 0.001599 -0.000022 0.000518 12 H 0.000506 -0.001215 -0.000550 0.000174 0.000518 -0.001256 13 H -0.001872 0.003271 0.001434 0.000103 -0.001463 0.000305 14 H 0.002488 -0.003812 -0.002004 0.000168 0.000500 0.000368 15 O 0.003650 0.002804 0.001845 -0.000327 -0.000429 0.000203 16 O 0.004109 0.001926 0.000784 -0.000073 -0.000291 -0.000067 17 H 0.000000 -0.000132 -0.000040 -0.000004 0.000017 0.000001 18 H -0.003383 0.008104 0.003166 -0.000815 -0.002568 -0.000058 19 O 0.001478 0.005297 0.000167 -0.000404 -0.000608 -0.000065 20 O 0.015650 0.005266 0.003342 -0.000236 -0.000751 -0.000049 13 14 15 16 17 18 1 C -0.000023 -0.000135 0.009438 0.001880 -0.000798 0.001870 2 H -0.000343 0.000875 0.000388 -0.004163 0.000115 -0.000674 3 H -0.000035 0.000016 0.000262 0.000113 0.000029 0.000284 4 H 0.000039 -0.000290 0.000807 0.002696 -0.000197 0.000582 5 C -0.001044 0.002868 -0.113263 -0.025056 0.004544 -0.034335 6 H 0.000055 -0.000035 0.002553 -0.000821 -0.000417 -0.007789 7 C -0.001872 0.002488 0.003650 0.004109 0.000000 -0.003383 8 C 0.003271 -0.003812 0.002804 0.001926 -0.000132 0.008104 9 H 0.001434 -0.002004 0.001845 0.000784 -0.000040 0.003166 10 H 0.000103 0.000168 -0.000327 -0.000073 -0.000004 -0.000815 11 C -0.001463 0.000500 -0.000429 -0.000291 0.000017 -0.002568 12 H 0.000305 0.000368 0.000203 -0.000067 0.000001 -0.000058 13 H 0.000158 -0.001150 -0.000060 0.000112 0.000000 0.000199 14 H -0.001150 0.001363 -0.000220 -0.000627 0.000051 -0.001050 15 O -0.000060 -0.000220 0.187225 -0.008592 0.001138 0.006078 16 O 0.000112 -0.000627 -0.008592 0.025167 -0.003144 0.001523 17 H 0.000000 0.000051 0.001138 -0.003144 0.000814 -0.000011 18 H 0.000199 -0.001050 0.006078 0.001523 -0.000011 0.014127 19 O 0.000077 -0.000162 0.000129 -0.000248 0.000017 -0.000823 20 O 0.000049 -0.000553 0.015064 0.002984 -0.000310 0.013406 19 20 1 C -0.004771 0.013418 2 H 0.001072 -0.002383 3 H -0.000810 0.001432 4 H -0.001233 0.004126 5 C 0.002414 -0.142932 6 H 0.003912 -0.056312 7 C 0.001478 0.015650 8 C 0.005297 0.005266 9 H 0.000167 0.003342 10 H -0.000404 -0.000236 11 C -0.000608 -0.000751 12 H -0.000065 -0.000049 13 H 0.000077 0.000049 14 H -0.000162 -0.000553 15 O 0.000129 0.015064 16 O -0.000248 0.002984 17 H 0.000017 -0.000310 18 H -0.000823 0.013406 19 O 0.021018 -0.021251 20 O -0.021251 0.565808 Mulliken charges and spin densities: 1 2 1 C -0.908948 -0.007659 2 H 0.317334 0.021783 3 H 0.308191 -0.000974 4 H 0.186324 0.008775 5 C 0.594965 0.540332 6 H 0.449941 -0.098354 7 C 0.613420 -0.000112 8 C -0.381666 0.009050 9 H 0.129593 -0.001548 10 H 0.240148 0.001005 11 C -0.963726 0.002182 12 H 0.221539 -0.000335 13 H 0.234875 -0.000188 14 H 0.331912 -0.001341 15 O -0.517754 0.108693 16 O -0.284943 -0.001788 17 H 0.157476 0.001673 18 H 0.329092 -0.002166 19 O -0.532749 0.005207 20 O -0.525021 0.415767 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.097099 0.021924 5 C 0.594965 0.540332 7 C 0.942511 -0.002278 8 C -0.011925 0.008507 11 C -0.175401 0.000317 15 O -0.517754 0.108693 16 O -0.127467 -0.000116 19 O -0.532749 0.005207 20 O -0.075081 0.317413 APT charges: 1 1 C -1.936413 2 H 0.599332 3 H 0.553487 4 H 0.674875 5 C 0.301330 6 H 0.602390 7 C -0.059116 8 C -1.120047 9 H 0.419181 10 H 0.742252 11 C -2.019689 12 H 0.538244 13 H 0.980406 14 H 0.283892 15 O -0.175272 16 O -0.896661 17 H 0.782616 18 H 0.607725 19 O -0.303662 20 O -0.574869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.108719 5 C 0.301330 7 C 0.548609 8 C 0.041386 11 C -0.217147 15 O -0.175272 16 O -0.114045 19 O -0.303662 20 O 0.027521 Electronic spatial extent (au): = 1343.2774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2941 Y= -3.3712 Z= -0.0026 Tot= 3.6110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1882 YY= -64.6914 ZZ= -51.6363 XY= -3.4329 XZ= 3.0426 YZ= 1.4595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6504 YY= -9.8527 ZZ= 3.2023 XY= -3.4329 XZ= 3.0426 YZ= 1.4595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.2666 YYY= -14.7024 ZZZ= -5.7099 XYY= -6.7434 XXY= -4.3953 XXZ= -18.0513 XZZ= -10.8612 YZZ= -0.1824 YYZ= 1.1582 XYZ= -3.8683 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.7888 YYYY= -689.8381 ZZZZ= -241.1475 XXXY= 25.7362 XXXZ= 63.2421 YYYX= 6.9511 YYYZ= 2.7745 ZZZX= 14.4698 ZZZY= 5.8087 XXYY= -238.8665 XXZZ= -146.7830 YYZZ= -147.9097 XXYZ= 11.2566 YYXZ= 6.6681 ZZXY= 11.3915 N-N= 5.055766960850D+02 E-N=-2.177786074656D+03 KE= 4.946223073581D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.878 7.641 103.041 0.633 -2.361 85.164 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00790 8.88575 3.17066 2.96397 2 H(1) 0.01434 64.08003 22.86535 21.37480 3 H(1) 0.00004 0.16651 0.05941 0.05554 4 H(1) 0.00413 18.44247 6.58073 6.15175 5 C(13) 0.05673 63.77029 22.75482 21.27148 6 H(1) -0.01429 -63.86842 -22.78984 -21.30421 7 C(13) -0.01549 -17.41008 -6.21235 -5.80738 8 C(13) 0.00422 4.74203 1.69207 1.58177 9 H(1) -0.00021 -0.95674 -0.34139 -0.31914 10 H(1) 0.00151 6.72768 2.40060 2.24411 11 C(13) -0.00049 -0.54836 -0.19567 -0.18291 12 H(1) 0.00002 0.11094 0.03959 0.03701 13 H(1) -0.00004 -0.16411 -0.05856 -0.05474 14 H(1) -0.00001 -0.02860 -0.01021 -0.00954 15 O(17) 0.02425 -14.70194 -5.24602 -4.90404 16 O(17) 0.01682 -10.19614 -3.63823 -3.40107 17 H(1) 0.00034 1.51437 0.54036 0.50514 18 H(1) -0.00026 -1.16076 -0.41419 -0.38719 19 O(17) 0.03968 -24.05398 -8.58306 -8.02354 20 O(17) 0.04002 -24.25710 -8.65554 -8.09130 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.019886 -0.009282 0.029168 2 Atom -0.007062 0.002917 0.004145 3 Atom -0.007330 -0.004732 0.012063 4 Atom 0.000830 -0.006444 0.005614 5 Atom -0.159541 0.448658 -0.289117 6 Atom -0.052934 0.140275 -0.087341 7 Atom 0.023072 0.003648 -0.026720 8 Atom 0.011033 -0.003610 -0.007422 9 Atom 0.003364 -0.002248 -0.001116 10 Atom 0.003659 -0.000916 -0.002743 11 Atom 0.001097 0.001445 -0.002541 12 Atom 0.000432 0.000939 -0.001371 13 Atom 0.000516 0.000893 -0.001409 14 Atom -0.001027 0.004159 -0.003132 15 Atom -0.316658 0.546708 -0.230050 16 Atom 0.028446 -0.000139 -0.028307 17 Atom 0.006670 -0.003949 -0.002722 18 Atom 0.000458 -0.001976 0.001518 19 Atom -0.030875 -0.079130 0.110005 20 Atom 0.320105 0.215060 -0.535166 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001316 -0.000403 -0.025300 2 Atom -0.000680 -0.000261 -0.005294 3 Atom 0.001177 0.004382 0.001145 4 Atom 0.001486 -0.011055 -0.001598 5 Atom -0.351852 0.075130 -0.172802 6 Atom 0.069258 -0.017914 -0.057962 7 Atom 0.022112 -0.000330 -0.002792 8 Atom -0.010364 0.006396 -0.003016 9 Atom -0.002782 0.003588 -0.002220 10 Atom -0.001723 -0.000459 -0.000769 11 Atom -0.003222 -0.000193 0.000589 12 Atom -0.002333 -0.001296 0.001466 13 Atom -0.001882 0.000040 -0.000139 14 Atom -0.003751 0.000174 -0.000104 15 Atom -0.127628 0.039799 -0.332216 16 Atom -0.087606 0.010607 0.020757 17 Atom 0.002161 0.003953 0.002116 18 Atom -0.001506 -0.009113 0.003241 19 Atom 0.037720 -0.143786 0.007657 20 Atom 1.174707 -0.696740 -0.679007 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0225 -3.023 -1.079 -1.008 0.4570 0.7975 0.3939 1 C(13) Bbb -0.0192 -2.575 -0.919 -0.859 0.8895 -0.4079 -0.2060 Bcc 0.0417 5.598 1.998 1.867 0.0036 -0.4445 0.8958 Baa -0.0072 -3.816 -1.362 -1.273 0.9919 0.1049 0.0721 2 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 -0.1263 0.7387 0.6621 Bcc 0.0089 4.730 1.688 1.578 0.0162 -0.6658 0.7460 Baa -0.0085 -4.535 -1.618 -1.513 0.9521 -0.2399 -0.1895 3 H(1) Bbb -0.0046 -2.461 -0.878 -0.821 0.2191 0.9678 -0.1240 Bcc 0.0131 6.996 2.496 2.334 0.2132 0.0766 0.9740 Baa -0.0081 -4.324 -1.543 -1.442 0.7803 -0.1052 0.6165 4 H(1) Bbb -0.0067 -3.549 -1.266 -1.184 0.0184 0.9892 0.1455 Bcc 0.0148 7.873 2.809 2.626 -0.6251 -0.1022 0.7738 Baa -0.3285 -44.086 -15.731 -14.705 0.2875 0.3301 0.8991 5 C(13) Bbb -0.3190 -42.804 -15.273 -14.278 0.8669 0.3094 -0.3908 Bcc 0.6475 86.889 31.004 28.983 -0.4072 0.8918 -0.1972 Baa -0.1013 -54.053 -19.287 -18.030 0.0443 0.2210 0.9743 6 H(1) Bbb -0.0752 -40.112 -14.313 -13.380 0.9536 -0.2999 0.0247 Bcc 0.1765 94.164 33.600 31.410 0.2976 0.9280 -0.2241 Baa -0.0271 -3.631 -1.296 -1.211 -0.0487 0.1252 0.9909 7 C(13) Bbb -0.0105 -1.410 -0.503 -0.470 -0.5461 0.8273 -0.1314 Bcc 0.0376 5.040 1.799 1.681 0.8363 0.5476 -0.0281 Baa -0.0095 -1.273 -0.454 -0.425 -0.4145 -0.2878 0.8633 8 C(13) Bbb -0.0089 -1.188 -0.424 -0.396 0.3048 0.8500 0.4297 Bcc 0.0183 2.461 0.878 0.821 0.8575 -0.4412 0.2646 Baa -0.0040 -2.120 -0.756 -0.707 -0.0015 0.7887 0.6148 9 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.5957 -0.4945 0.6329 Bcc 0.0067 3.591 1.281 1.198 0.8032 -0.3653 0.4706 Baa -0.0032 -1.706 -0.609 -0.569 0.1666 0.4256 0.8894 10 H(1) Bbb -0.0010 -0.557 -0.199 -0.186 0.2665 0.8490 -0.4562 Bcc 0.0042 2.263 0.807 0.755 0.9493 -0.3130 -0.0280 Baa -0.0027 -0.360 -0.128 -0.120 -0.1979 -0.2883 0.9369 11 C(13) Bbb -0.0019 -0.250 -0.089 -0.083 0.7028 0.6245 0.3407 Bcc 0.0045 0.609 0.217 0.203 -0.6833 0.7259 0.0790 Baa -0.0021 -1.129 -0.403 -0.376 0.2147 -0.2845 0.9343 12 H(1) Bbb -0.0017 -0.886 -0.316 -0.296 0.7517 0.6589 0.0279 Bcc 0.0038 2.015 0.719 0.672 -0.6236 0.6964 0.3553 Baa -0.0014 -0.763 -0.272 -0.254 0.1659 0.1921 0.9672 13 H(1) Bbb -0.0012 -0.624 -0.223 -0.208 0.7234 0.6429 -0.2518 Bcc 0.0026 1.387 0.495 0.463 -0.6702 0.7415 -0.0323 Baa -0.0032 -1.703 -0.608 -0.568 -0.4260 -0.2049 0.8812 14 H(1) Bbb -0.0029 -1.567 -0.559 -0.523 0.7764 0.4173 0.4724 Bcc 0.0061 3.270 1.167 1.091 -0.4645 0.8854 -0.0187 Baa -0.3550 25.689 9.166 8.569 0.3119 0.3670 0.8764 15 O(17) Bbb -0.3322 24.034 8.576 8.017 0.9409 0.0087 -0.3385 Bcc 0.6872 -49.723 -17.742 -16.586 -0.1318 0.9302 -0.3426 Baa -0.0839 6.071 2.166 2.025 0.5911 0.7121 -0.3787 16 O(17) Bbb -0.0192 1.393 0.497 0.465 0.2763 0.2624 0.9246 Bcc 0.1031 -7.463 -2.663 -2.489 0.7578 -0.6512 -0.0417 Baa -0.0056 -2.984 -1.065 -0.995 0.0823 0.7447 -0.6624 17 H(1) Bbb -0.0031 -1.668 -0.595 -0.556 -0.4058 0.6320 0.6602 Bcc 0.0087 4.652 1.660 1.552 0.9102 0.2145 0.3542 Baa -0.0084 -4.461 -1.592 -1.488 0.6891 -0.1922 0.6987 18 H(1) Bbb -0.0026 -1.411 -0.504 -0.471 0.3145 0.9480 -0.0495 Bcc 0.0110 5.872 2.095 1.959 -0.6528 0.2539 0.7137 Baa -0.1416 10.243 3.655 3.417 0.7435 -0.5033 0.4403 19 O(17) Bbb -0.0588 4.253 1.518 1.419 0.4036 0.8627 0.3047 Bcc 0.2003 -14.496 -5.173 -4.835 -0.5332 -0.0488 0.8446 Baa -0.9360 67.726 24.166 22.591 0.0582 0.4625 0.8847 20 O(17) Bbb -0.9057 65.535 23.384 21.860 0.7419 -0.6130 0.2716 Bcc 1.8417 -133.261 -47.551 -44.451 0.6680 0.6405 -0.3788 --------------------------------------------------------------------------------- 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 0.000017824 0.000737396 -0.000367965 2 1 -0.000280089 0.003583695 -0.002276437 3 1 -0.001702430 -0.002097902 -0.002536540 4 1 0.003669605 -0.000485698 -0.001359640 5 6 0.000035248 -0.008926504 -0.003544824 6 1 0.007213393 0.008915815 -0.002525618 7 6 0.000033195 0.007852155 0.003569194 8 6 -0.001072237 -0.000080105 -0.000623213 9 1 -0.000472465 -0.000207477 -0.003540151 10 1 -0.003964088 -0.001251309 0.000932733 11 6 0.000083392 0.000866553 0.000215073 12 1 -0.000335392 0.000905551 0.003997695 13 1 -0.003044395 0.002625411 -0.001495168 14 1 0.002824009 0.002121133 -0.000844217 15 8 -0.010679476 0.002840290 0.010936700 16 8 0.011143686 0.003039961 -0.014941864 17 1 0.005827306 -0.000085175 0.010416773 18 1 -0.000282887 -0.000279370 0.003033506 19 8 -0.013693051 -0.001625875 -0.006259925 20 8 0.004678852 -0.018448546 0.007213888 ------------------------------------------------------------------- Cartesian Forces: Max 0.018448546 RMS 0.005520067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017758543 RMS 0.003785818 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08546 0.00075 0.00208 0.00224 0.00291 Eigenvalues --- 0.00458 0.00679 0.01235 0.02601 0.03016 Eigenvalues --- 0.03382 0.03592 0.03830 0.04286 0.04410 Eigenvalues --- 0.04480 0.04550 0.04891 0.06060 0.06950 Eigenvalues --- 0.07019 0.10311 0.10771 0.11182 0.12019 Eigenvalues --- 0.12101 0.12693 0.13835 0.14043 0.14585 Eigenvalues --- 0.15984 0.16960 0.17421 0.19105 0.20392 Eigenvalues --- 0.23437 0.25103 0.26308 0.27502 0.27912 Eigenvalues --- 0.28632 0.30246 0.32065 0.32365 0.32488 Eigenvalues --- 0.32628 0.32772 0.32910 0.33248 0.33667 Eigenvalues --- 0.33733 0.34217 0.44415 0.48743 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74022 0.59531 0.14046 -0.10858 0.07990 D5 D2 D8 A35 D24 1 -0.07533 -0.07102 -0.06751 0.06117 0.06047 RFO step: Lambda0=6.707665917D-04 Lambda=-4.93547387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04550269 RMS(Int)= 0.00189236 Iteration 2 RMS(Cart)= 0.00179949 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00004744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07741 -0.00404 0.00000 -0.01197 -0.01197 2.06544 R2 2.06697 -0.00362 0.00000 -0.01032 -0.01032 2.05665 R3 2.06440 -0.00391 0.00000 -0.01193 -0.01193 2.05247 R4 2.84885 -0.00691 0.00000 -0.01527 -0.01527 2.83358 R5 2.53461 -0.00138 0.00000 -0.07363 -0.07360 2.46101 R6 2.93831 -0.00975 0.00000 -0.02072 -0.02062 2.91769 R7 2.61299 -0.01064 0.00000 -0.01623 -0.01623 2.59676 R8 2.38904 -0.01180 0.00000 0.03748 0.03744 2.42648 R9 2.88459 -0.00770 0.00000 -0.02194 -0.02194 2.86265 R10 2.07806 -0.00299 0.00000 -0.00689 -0.00689 2.07117 R11 2.70679 -0.01063 0.00000 -0.03446 -0.03449 2.67231 R12 2.07163 -0.00354 0.00000 -0.01021 -0.01021 2.06143 R13 2.07410 -0.00424 0.00000 -0.01238 -0.01238 2.06172 R14 2.89984 -0.00668 0.00000 -0.02025 -0.02025 2.87959 R15 2.07244 -0.00407 0.00000 -0.01175 -0.01175 2.06070 R16 2.07027 -0.00428 0.00000 -0.01268 -0.01268 2.05759 R17 2.07067 -0.00353 0.00000 -0.01046 -0.01046 2.06021 R18 2.76025 -0.01776 0.00000 -0.07301 -0.07301 2.68724 R19 1.84287 -0.01193 0.00000 -0.02495 -0.02495 1.81792 R20 2.70705 -0.01404 0.00000 -0.07256 -0.07264 2.63441 A1 1.90135 0.00097 0.00000 0.00157 0.00152 1.90287 A2 1.88628 0.00106 0.00000 0.00610 0.00611 1.89240 A3 1.93786 -0.00169 0.00000 -0.00796 -0.00797 1.92989 A4 1.89883 0.00064 0.00000 0.00374 0.00375 1.90258 A5 1.89966 -0.00077 0.00000 -0.00530 -0.00532 1.89434 A6 1.93916 -0.00013 0.00000 0.00213 0.00214 1.94130 A7 1.89706 0.00054 0.00000 0.00122 0.00123 1.89830 A8 2.08496 -0.00073 0.00000 -0.02048 -0.02051 2.06444 A9 2.05137 -0.00013 0.00000 -0.00075 -0.00077 2.05060 A10 1.52835 -0.00145 0.00000 0.00886 0.00895 1.53731 A11 1.95681 0.00045 0.00000 0.00708 0.00702 1.96382 A12 1.87790 0.00105 0.00000 0.00770 0.00754 1.88544 A13 2.33467 -0.00267 0.00000 -0.02099 -0.02096 2.31371 A14 2.05832 -0.00294 0.00000 -0.01407 -0.01414 2.04418 A15 1.87207 0.00053 0.00000 -0.00340 -0.00345 1.86862 A16 1.78526 0.00082 0.00000 -0.00206 -0.00191 1.78334 A17 1.93709 0.00102 0.00000 0.00047 0.00035 1.93744 A18 1.89172 0.00082 0.00000 0.01136 0.01130 1.90303 A19 1.91072 -0.00019 0.00000 0.00921 0.00914 1.91986 A20 1.91061 0.00066 0.00000 -0.00206 -0.00212 1.90849 A21 1.86900 0.00068 0.00000 0.00776 0.00779 1.87679 A22 1.97469 -0.00274 0.00000 -0.01302 -0.01304 1.96165 A23 1.85979 -0.00021 0.00000 0.00263 0.00262 1.86241 A24 1.92995 0.00061 0.00000 -0.00077 -0.00084 1.92911 A25 1.91534 0.00114 0.00000 0.00667 0.00670 1.92204 A26 1.94233 -0.00057 0.00000 -0.00312 -0.00314 1.93919 A27 1.92480 0.00008 0.00000 0.00490 0.00491 1.92971 A28 1.95416 -0.00108 0.00000 -0.00667 -0.00668 1.94748 A29 1.88048 0.00046 0.00000 0.00344 0.00344 1.88392 A30 1.87770 0.00063 0.00000 -0.00075 -0.00078 1.87693 A31 1.88151 0.00058 0.00000 0.00260 0.00261 1.88411 A32 1.92354 -0.00331 0.00000 0.00391 0.00391 1.92745 A33 1.72206 -0.00052 0.00000 0.02152 0.02152 1.74357 A34 1.81574 0.00026 0.00000 0.00369 0.00356 1.81930 A35 1.62102 0.00267 0.00000 0.00671 0.00655 1.62757 D1 -3.01504 0.00106 0.00000 0.00511 0.00506 -3.00998 D2 -1.30412 -0.00068 0.00000 0.00807 0.00806 -1.29605 D3 1.02268 0.00002 0.00000 -0.00540 -0.00538 1.01730 D4 -0.92222 0.00072 0.00000 -0.00124 -0.00126 -0.92348 D5 0.78870 -0.00102 0.00000 0.00173 0.00174 0.79045 D6 3.11550 -0.00031 0.00000 -0.01175 -0.01170 3.10380 D7 1.16827 0.00095 0.00000 0.00131 0.00127 1.16954 D8 2.87920 -0.00080 0.00000 0.00427 0.00427 2.88347 D9 -1.07719 -0.00009 0.00000 -0.00920 -0.00917 -1.08636 D10 1.88251 -0.00090 0.00000 -0.01195 -0.01198 1.87052 D11 -0.21801 0.00033 0.00000 0.00645 0.00640 -0.21161 D12 -2.10331 -0.00025 0.00000 -0.00617 -0.00622 -2.10953 D13 0.71281 0.00022 0.00000 0.00122 0.00123 0.71404 D14 2.91376 -0.00018 0.00000 -0.01198 -0.01196 2.90180 D15 -1.35966 0.00018 0.00000 -0.00394 -0.00394 -1.36361 D16 2.63526 -0.00012 0.00000 0.00452 0.00445 2.63971 D17 -1.44698 -0.00052 0.00000 -0.00869 -0.00874 -1.45572 D18 0.56278 -0.00016 0.00000 -0.00065 -0.00073 0.56206 D19 -1.68532 -0.00002 0.00000 0.01551 0.01553 -1.66979 D20 0.51562 -0.00042 0.00000 0.00230 0.00234 0.51797 D21 2.52539 -0.00006 0.00000 0.01035 0.01036 2.53575 D22 0.67633 0.00017 0.00000 -0.00514 -0.00510 0.67123 D23 -1.54051 -0.00093 0.00000 -0.01303 -0.01297 -1.55348 D24 3.09095 0.00010 0.00000 -0.02891 -0.02901 3.06195 D25 -0.23853 -0.00053 0.00000 -0.00949 -0.00954 -0.24807 D26 -0.92086 -0.00003 0.00000 -0.02420 -0.02421 -0.94507 D27 -2.93051 -0.00048 0.00000 -0.03039 -0.03039 -2.96090 D28 1.24012 -0.00069 0.00000 -0.03601 -0.03599 1.20413 D29 -3.08982 0.00073 0.00000 -0.00824 -0.00826 -3.09808 D30 1.18372 0.00028 0.00000 -0.01444 -0.01445 1.16928 D31 -0.92884 0.00007 0.00000 -0.02006 -0.02004 -0.94888 D32 1.09453 -0.00019 0.00000 -0.02712 -0.02713 1.06740 D33 -0.91511 -0.00064 0.00000 -0.03331 -0.03332 -0.94843 D34 -3.02767 -0.00084 0.00000 -0.03893 -0.03891 -3.06658 D35 -0.79691 -0.00088 0.00000 -0.00558 -0.00562 -0.80253 D36 -2.98352 0.00168 0.00000 0.00630 0.00632 -2.97720 D37 1.18448 0.00005 0.00000 -0.00681 -0.00687 1.17761 D38 1.02342 -0.00001 0.00000 0.00057 0.00056 1.02398 D39 3.10940 0.00025 0.00000 0.00608 0.00607 3.11547 D40 -1.07879 0.00032 0.00000 0.00829 0.00827 -1.07053 D41 -3.10943 -0.00067 0.00000 -0.01219 -0.01217 -3.12160 D42 -1.02345 -0.00041 0.00000 -0.00668 -0.00666 -1.03012 D43 1.07154 -0.00034 0.00000 -0.00446 -0.00447 1.06708 D44 -1.06272 0.00013 0.00000 -0.00539 -0.00537 -1.06809 D45 1.02325 0.00039 0.00000 0.00013 0.00014 1.02339 D46 3.11825 0.00046 0.00000 0.00234 0.00233 3.12058 D47 2.46882 -0.00075 0.00000 -0.14007 -0.14007 2.32875 D48 0.60641 0.00098 0.00000 0.00872 0.00866 0.61508 Item Value Threshold Converged? Maximum Force 0.017759 0.000450 NO RMS Force 0.003786 0.000300 NO Maximum Displacement 0.142788 0.001800 NO RMS Displacement 0.045633 0.001200 NO Predicted change in Energy=-2.243868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829713 -0.044444 1.590770 2 1 0 -0.573248 -1.070873 1.865157 3 1 0 -0.195410 0.641184 2.149376 4 1 0 -1.866698 0.133992 1.859998 5 6 0 -0.602394 0.181914 0.126022 6 1 0 -0.762820 1.448282 -0.132028 7 6 0 0.851277 0.316841 -0.376469 8 6 0 1.878623 -0.622263 0.221367 9 1 0 1.852241 -0.541766 1.308933 10 1 0 2.863731 -0.276131 -0.094974 11 6 0 1.666303 -2.067393 -0.212831 12 1 0 1.710998 -2.161909 -1.298280 13 1 0 2.434900 -2.711192 0.211825 14 1 0 0.695787 -2.444701 0.110142 15 8 0 -1.283288 -0.624814 -0.753665 16 8 0 -2.602740 -0.869744 -0.283328 17 1 0 -3.099058 -0.707929 -1.091369 18 1 0 0.823916 0.225606 -1.468336 19 8 0 1.171580 1.644551 -0.009944 20 8 0 0.064468 2.388644 -0.414990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092986 0.000000 3 H 1.088332 1.776142 0.000000 4 H 1.086122 1.767693 1.770363 0.000000 5 C 1.499465 2.143575 2.114361 2.146493 0.000000 6 H 2.280512 3.220377 2.485591 2.629462 1.302311 7 C 2.612715 2.996650 2.753297 3.524572 1.543977 8 C 3.089372 2.985794 3.100827 4.157459 2.609835 9 H 2.742196 2.544079 2.509700 3.819795 2.819260 10 H 4.066563 4.035660 3.903450 5.134888 3.503237 11 C 3.684480 3.213514 4.047516 4.650248 3.212661 12 H 4.391524 4.051602 4.835086 5.295828 3.588026 13 H 4.435169 3.804354 4.680925 5.414360 4.195543 14 H 3.206344 2.564748 3.804654 4.034599 2.929955 15 O 2.457424 2.749792 3.348712 2.783413 1.374145 16 O 2.708687 2.962310 3.741147 2.478526 2.296722 17 H 3.575473 3.905444 4.555623 3.307281 2.916709 18 H 3.487914 3.839935 3.781477 4.280841 2.139684 19 O 3.069228 3.732821 2.745554 3.874223 2.303211 20 O 3.277583 4.192137 3.114021 3.740111 2.367923 6 7 8 9 10 6 H 0.000000 7 C 1.986258 0.000000 8 C 3.374798 1.514848 0.000000 9 H 3.588203 2.140027 1.090860 0.000000 10 H 4.015824 2.116796 1.091017 1.750608 0.000000 11 C 4.274007 2.524998 1.523814 2.162839 2.157856 12 H 4.529173 2.780838 2.169778 3.072844 2.516525 13 H 5.257839 3.467411 2.161749 2.499909 2.491494 14 H 4.164313 2.808395 2.175489 2.528962 3.073231 15 O 2.225993 2.363337 3.308833 3.754031 4.213457 16 O 2.963350 3.653340 4.516478 4.742333 5.501832 17 H 3.320782 4.143233 5.148584 5.504945 6.060867 18 H 2.407984 1.096014 2.164806 3.059336 2.509723 19 O 1.948160 1.414125 2.385763 2.642484 2.561177 20 O 1.284038 2.216511 3.572348 3.841269 3.878055 11 12 13 14 15 11 C 0.000000 12 H 1.090473 0.000000 13 H 1.088830 1.762431 0.000000 14 H 1.090217 1.759056 1.762348 0.000000 15 O 3.327705 3.409549 4.371507 2.823985 0.000000 16 O 4.434418 4.616076 5.386458 3.676356 1.422027 17 H 5.032756 5.029266 6.027941 4.342908 1.848776 18 H 2.746590 2.552659 3.747399 3.104602 2.382074 19 O 3.750260 4.054618 4.540668 4.118591 3.424838 20 O 4.739516 4.919228 5.658637 4.902607 3.318445 16 17 18 19 20 16 O 0.000000 17 H 0.962001 0.000000 18 H 3.787612 4.050101 0.000000 19 O 4.543337 4.994196 2.064263 0.000000 20 O 4.212888 4.478186 2.522901 1.394070 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820743 0.012352 1.601617 2 1 0 -0.632159 -1.030547 1.868858 3 1 0 -0.135609 0.650315 2.156648 4 1 0 -1.840403 0.259688 1.882295 5 6 0 -0.593150 0.230103 0.135608 6 1 0 -0.669395 1.505750 -0.115238 7 6 0 0.861250 0.268177 -0.381243 8 6 0 1.828067 -0.741781 0.201864 9 1 0 1.818096 -0.665180 1.289985 10 1 0 2.831282 -0.462000 -0.123096 11 6 0 1.513349 -2.166861 -0.236434 12 1 0 1.540655 -2.258707 -1.322690 13 1 0 2.240446 -2.863692 0.177461 14 1 0 0.522631 -2.478773 0.094871 15 8 0 -1.336231 -0.523876 -0.740533 16 8 0 -2.664554 -0.680682 -0.257698 17 1 0 -3.156722 -0.481326 -1.059866 18 1 0 0.816831 0.184549 -1.473158 19 8 0 1.275009 1.569096 -0.012238 20 8 0 0.217240 2.388959 -0.402598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7245942 1.4068129 0.9669996 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 512.1277897373 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 = 512.1153469262 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 -0.002157 -0.003143 0.030719 Ang= -3.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.812460221 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 -0.000002129 -0.000182725 0.000100781 2 1 -0.000012090 0.000019661 0.000082520 3 1 -0.000002567 -0.000012612 0.000026954 4 1 0.000002894 0.000015551 -0.000002944 5 6 -0.000089282 0.000284007 -0.000049704 6 1 -0.000162872 -0.000026811 -0.000010801 7 6 0.000041323 -0.000823212 -0.000127992 8 6 0.000182274 -0.000045597 -0.000027500 9 1 0.000091732 0.000116085 -0.000028063 10 1 0.000041499 -0.000128170 -0.000137287 11 6 -0.000034559 -0.000154390 0.000156083 12 1 -0.000052084 0.000004752 -0.000011493 13 1 0.000021392 0.000001500 0.000004484 14 1 0.000045040 -0.000002962 -0.000044323 15 8 0.001771560 -0.000238335 -0.000458656 16 8 -0.001562442 -0.000787974 0.000575708 17 1 -0.000471193 0.000408714 -0.000203444 18 1 0.000064835 0.000085097 0.000031430 19 8 0.000471977 0.000124254 0.000570679 20 8 -0.000345307 0.001343168 -0.000446432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771560 RMS 0.000427148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076830 RMS 0.000292626 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08658 -0.00158 0.00202 0.00223 0.00271 Eigenvalues --- 0.00458 0.00682 0.01235 0.02599 0.03020 Eigenvalues --- 0.03382 0.03597 0.03830 0.04286 0.04410 Eigenvalues --- 0.04480 0.04550 0.04893 0.06063 0.06950 Eigenvalues --- 0.07018 0.10312 0.10771 0.11221 0.12019 Eigenvalues --- 0.12101 0.12710 0.13835 0.14042 0.14586 Eigenvalues --- 0.15984 0.16970 0.17624 0.19108 0.20430 Eigenvalues --- 0.23482 0.25224 0.26611 0.27502 0.27965 Eigenvalues --- 0.28780 0.30456 0.32070 0.32365 0.32487 Eigenvalues --- 0.32658 0.32784 0.32911 0.33271 0.33676 Eigenvalues --- 0.33738 0.34239 0.44718 0.48814 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74021 0.59239 0.14029 -0.11092 0.07864 D5 D2 D8 A35 D24 1 -0.07602 -0.07197 -0.06822 0.06607 0.06293 RFO step: Lambda0=9.319957232D-08 Lambda=-1.91884830D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04973772 RMS(Int)= 0.05114698 Iteration 2 RMS(Cart)= 0.03228284 RMS(Int)= 0.03152404 Iteration 3 RMS(Cart)= 0.03232212 RMS(Int)= 0.01211927 Iteration 4 RMS(Cart)= 0.01948409 RMS(Int)= 0.00121427 Iteration 5 RMS(Cart)= 0.00114466 RMS(Int)= 0.00000488 Iteration 6 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000466 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06544 0.00000 0.00000 -0.00016 -0.00016 2.06528 R2 2.05665 0.00000 0.00000 -0.00005 -0.00005 2.05660 R3 2.05247 0.00000 0.00000 -0.00062 -0.00062 2.05186 R4 2.83358 0.00023 0.00000 -0.00046 -0.00046 2.83311 R5 2.46101 0.00062 0.00000 0.02281 0.02282 2.48383 R6 2.91769 0.00033 0.00000 0.00178 0.00178 2.91948 R7 2.59676 0.00055 0.00000 0.01056 0.01056 2.60732 R8 2.42648 0.00059 0.00000 -0.01366 -0.01366 2.41282 R9 2.86265 0.00029 0.00000 0.00084 0.00084 2.86349 R10 2.07117 -0.00004 0.00000 -0.00100 -0.00100 2.07016 R11 2.67231 0.00082 0.00000 0.00734 0.00733 2.67964 R12 2.06143 -0.00002 0.00000 -0.00012 -0.00012 2.06131 R13 2.06172 0.00004 0.00000 -0.00009 -0.00009 2.06163 R14 2.87959 0.00012 0.00000 0.00116 0.00116 2.88075 R15 2.06070 0.00001 0.00000 -0.00015 -0.00015 2.06054 R16 2.05759 0.00002 0.00000 -0.00029 -0.00029 2.05730 R17 2.06021 -0.00005 0.00000 -0.00105 -0.00105 2.05916 R18 2.68724 0.00208 0.00000 0.00930 0.00930 2.69654 R19 1.81792 0.00048 0.00000 0.00356 0.00356 1.82148 R20 2.63441 0.00088 0.00000 0.00927 0.00926 2.64368 A1 1.90287 -0.00006 0.00000 -0.00209 -0.00209 1.90079 A2 1.89240 -0.00004 0.00000 -0.00032 -0.00032 1.89208 A3 1.92989 0.00013 0.00000 -0.00114 -0.00114 1.92875 A4 1.90258 -0.00001 0.00000 0.00278 0.00278 1.90535 A5 1.89434 0.00002 0.00000 0.00219 0.00219 1.89653 A6 1.94130 -0.00004 0.00000 -0.00140 -0.00141 1.93989 A7 1.89830 -0.00004 0.00000 0.00197 0.00194 1.90024 A8 2.06444 0.00002 0.00000 -0.00159 -0.00159 2.06285 A9 2.05060 -0.00003 0.00000 0.00122 0.00120 2.05181 A10 1.53731 0.00006 0.00000 -0.00510 -0.00509 1.53222 A11 1.96382 0.00005 0.00000 0.00451 0.00450 1.96833 A12 1.88544 -0.00004 0.00000 -0.00194 -0.00194 1.88351 A13 2.31371 0.00029 0.00000 0.00539 0.00539 2.31909 A14 2.04418 0.00026 0.00000 0.00367 0.00367 2.04785 A15 1.86862 -0.00007 0.00000 -0.00021 -0.00021 1.86841 A16 1.78334 -0.00013 0.00000 -0.00214 -0.00214 1.78121 A17 1.93744 -0.00011 0.00000 -0.00127 -0.00127 1.93617 A18 1.90303 0.00002 0.00000 0.00025 0.00026 1.90328 A19 1.91986 0.00003 0.00000 -0.00049 -0.00050 1.91936 A20 1.90849 -0.00005 0.00000 -0.00291 -0.00291 1.90558 A21 1.87679 -0.00002 0.00000 0.00058 0.00058 1.87737 A22 1.96165 0.00015 0.00000 0.00179 0.00179 1.96344 A23 1.86241 0.00003 0.00000 0.00200 0.00200 1.86441 A24 1.92911 -0.00004 0.00000 0.00144 0.00144 1.93055 A25 1.92204 -0.00008 0.00000 -0.00292 -0.00292 1.91912 A26 1.93919 -0.00001 0.00000 -0.00011 -0.00011 1.93908 A27 1.92971 -0.00002 0.00000 -0.00164 -0.00164 1.92808 A28 1.94748 0.00004 0.00000 0.00252 0.00252 1.95000 A29 1.88392 0.00002 0.00000 0.00109 0.00109 1.88501 A30 1.87693 -0.00004 0.00000 -0.00313 -0.00313 1.87380 A31 1.88411 0.00000 0.00000 0.00124 0.00124 1.88536 A32 1.92745 0.00040 0.00000 0.01827 0.01827 1.94572 A33 1.74357 0.00040 0.00000 0.01990 0.01990 1.76347 A34 1.81930 0.00025 0.00000 0.00040 0.00038 1.81968 A35 1.62757 -0.00042 0.00000 -0.00366 -0.00367 1.62390 D1 -3.00998 -0.00002 0.00000 0.01127 0.01127 -2.99871 D2 -1.29605 0.00004 0.00000 0.00559 0.00559 -1.29046 D3 1.01730 -0.00003 0.00000 0.00194 0.00194 1.01924 D4 -0.92348 -0.00001 0.00000 0.00940 0.00940 -0.91409 D5 0.79045 0.00005 0.00000 0.00371 0.00372 0.79416 D6 3.10380 -0.00002 0.00000 0.00007 0.00007 3.10386 D7 1.16954 -0.00003 0.00000 0.01337 0.01337 1.18291 D8 2.88347 0.00003 0.00000 0.00769 0.00769 2.89116 D9 -1.08636 -0.00004 0.00000 0.00404 0.00404 -1.08232 D10 1.87052 0.00000 0.00000 -0.00592 -0.00593 1.86459 D11 -0.21161 -0.00004 0.00000 -0.00263 -0.00264 -0.21424 D12 -2.10953 -0.00003 0.00000 0.00118 0.00119 -2.10834 D13 0.71404 -0.00002 0.00000 0.00457 0.00457 0.71861 D14 2.90180 -0.00003 0.00000 0.00540 0.00539 2.90719 D15 -1.36361 -0.00008 0.00000 0.00382 0.00381 -1.35980 D16 2.63971 -0.00003 0.00000 0.00370 0.00370 2.64340 D17 -1.45572 -0.00004 0.00000 0.00453 0.00452 -1.45120 D18 0.56206 -0.00009 0.00000 0.00295 0.00294 0.56500 D19 -1.66979 0.00005 0.00000 0.00654 0.00654 -1.66325 D20 0.51797 0.00004 0.00000 0.00737 0.00737 0.52533 D21 2.53575 -0.00002 0.00000 0.00579 0.00579 2.54153 D22 0.67123 0.00000 0.00000 0.01509 0.01509 0.68632 D23 -1.55348 0.00003 0.00000 0.00671 0.00671 -1.54677 D24 3.06195 -0.00004 0.00000 0.01176 0.01176 3.07370 D25 -0.24807 0.00007 0.00000 -0.00070 -0.00070 -0.24878 D26 -0.94507 -0.00011 0.00000 -0.07343 -0.07343 -1.01850 D27 -2.96090 -0.00010 0.00000 -0.07459 -0.07459 -3.03549 D28 1.20413 -0.00009 0.00000 -0.07245 -0.07245 1.13168 D29 -3.09808 -0.00013 0.00000 -0.07496 -0.07496 3.11015 D30 1.16928 -0.00012 0.00000 -0.07612 -0.07612 1.09316 D31 -0.94888 -0.00011 0.00000 -0.07398 -0.07398 -1.02286 D32 1.06740 -0.00010 0.00000 -0.07370 -0.07370 0.99370 D33 -0.94843 -0.00010 0.00000 -0.07486 -0.07486 -1.02329 D34 -3.06658 -0.00009 0.00000 -0.07272 -0.07272 -3.13930 D35 -0.80253 0.00000 0.00000 -0.00645 -0.00646 -0.80899 D36 -2.97720 -0.00024 0.00000 -0.00966 -0.00967 -2.98686 D37 1.17761 -0.00014 0.00000 -0.00794 -0.00794 1.16967 D38 1.02398 -0.00001 0.00000 -0.00953 -0.00953 1.01446 D39 3.11547 -0.00001 0.00000 -0.00931 -0.00931 3.10616 D40 -1.07053 0.00001 0.00000 -0.00717 -0.00717 -1.07770 D41 -3.12160 0.00000 0.00000 -0.01097 -0.01097 -3.13257 D42 -1.03012 0.00000 0.00000 -0.01076 -0.01075 -1.04087 D43 1.06708 0.00002 0.00000 -0.00862 -0.00862 1.05846 D44 -1.06809 -0.00004 0.00000 -0.00943 -0.00943 -1.07753 D45 1.02339 -0.00003 0.00000 -0.00922 -0.00922 1.01417 D46 3.12058 -0.00002 0.00000 -0.00708 -0.00708 3.11350 D47 2.32875 -0.00069 0.00000 -0.71434 -0.71434 1.61440 D48 0.61508 -0.00009 0.00000 0.00378 0.00377 0.61885 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.804785 0.001800 NO RMS Displacement 0.111035 0.001200 NO Predicted change in Energy=-1.064322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846109 -0.102920 1.549812 2 1 0 -0.559459 -1.121478 1.823315 3 1 0 -0.242137 0.598982 2.121612 4 1 0 -1.892481 0.038468 1.802930 5 6 0 -0.605822 0.136164 0.089414 6 1 0 -0.792091 1.411363 -0.169001 7 6 0 0.851776 0.313127 -0.391075 8 6 0 1.898718 -0.602266 0.210657 9 1 0 1.905906 -0.475185 1.294004 10 1 0 2.872940 -0.271771 -0.152487 11 6 0 1.675287 -2.064814 -0.156651 12 1 0 1.675735 -2.202388 -1.238330 13 1 0 2.464198 -2.687336 0.262041 14 1 0 0.720586 -2.433392 0.217587 15 8 0 -1.250987 -0.690378 -0.807390 16 8 0 -2.583959 -0.978131 -0.387187 17 1 0 -3.074245 -0.282055 -0.839042 18 1 0 0.842025 0.231799 -1.483491 19 8 0 1.129911 1.649599 -0.007373 20 8 0 0.008664 2.370466 -0.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092901 0.000000 3 H 1.088304 1.774728 0.000000 4 H 1.085797 1.767156 1.771827 0.000000 5 C 1.499220 2.142481 2.115726 2.145035 0.000000 6 H 2.291351 3.230901 2.491850 2.642766 1.314385 7 C 2.612078 2.992190 2.755350 3.524208 1.544920 8 C 3.094634 2.985445 3.110950 4.161618 2.613944 9 H 2.788836 2.603053 2.540248 3.866599 2.851939 10 H 4.093612 4.050576 3.953915 5.160344 3.510942 11 C 3.621944 3.131172 3.995348 4.581782 3.179356 12 H 4.305949 3.941843 4.776517 5.196428 3.526646 13 H 4.392686 3.745930 4.645659 5.365166 4.174563 14 H 3.108128 2.436801 3.707755 3.930844 2.894548 15 O 2.462810 2.754027 3.355485 2.785050 1.379734 16 O 2.745556 3.000911 3.776968 2.511619 2.319876 17 H 3.271590 3.757250 4.190768 2.911927 2.670216 18 H 3.487515 3.838031 3.782459 4.279657 2.139962 19 O 3.066073 3.726159 2.742059 3.873990 2.304913 20 O 3.282640 4.195562 3.117984 3.747978 2.375193 6 7 8 9 10 6 H 0.000000 7 C 1.989406 0.000000 8 C 3.382203 1.515294 0.000000 9 H 3.602587 2.138250 1.090798 0.000000 10 H 4.033072 2.117578 1.090967 1.751819 0.000000 11 C 4.262852 2.527395 1.524428 2.164371 2.156245 12 H 4.504756 2.779310 2.170178 3.073909 2.517863 13 H 5.252481 3.468320 2.161001 2.504046 2.484725 14 H 4.149673 2.816212 2.177399 2.529472 3.072814 15 O 2.243979 2.366845 3.311318 3.798438 4.196535 16 O 2.994675 3.670373 4.537960 4.820605 5.507429 17 H 2.919735 3.996068 5.092619 5.421170 5.986692 18 H 2.406157 1.095483 2.163886 3.057146 2.479873 19 O 1.943443 1.418006 2.389456 2.609686 2.598244 20 O 1.276808 2.223770 3.580839 3.830957 3.906867 11 12 13 14 15 11 C 0.000000 12 H 1.090392 0.000000 13 H 1.088678 1.762941 0.000000 14 H 1.089659 1.756520 1.762568 0.000000 15 O 3.297819 3.322286 4.351336 2.824142 0.000000 16 O 4.401727 4.513119 5.369056 3.661086 1.426950 17 H 5.118783 5.139010 6.137762 4.488370 1.868689 18 H 2.780154 2.584655 3.768246 3.164120 2.384999 19 O 3.757204 4.080561 4.545538 4.109619 3.432812 20 O 4.746066 4.933593 5.665038 4.899573 3.331131 16 17 18 19 20 16 O 0.000000 17 H 0.963886 0.000000 18 H 3.795152 4.002066 0.000000 19 O 4.565310 4.700840 2.066872 0.000000 20 O 4.235186 4.087287 2.524696 1.398973 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802349 -0.032039 1.597450 2 1 0 -0.593283 -1.076074 1.843852 3 1 0 -0.124405 0.605921 2.161192 4 1 0 -1.824881 0.190471 1.887054 5 6 0 -0.588580 0.215305 0.134309 6 1 0 -0.675785 1.506435 -0.095879 7 6 0 0.863017 0.280450 -0.390478 8 6 0 1.848189 -0.730293 0.160839 9 1 0 1.899707 -0.625805 1.245398 10 1 0 2.834794 -0.474471 -0.228230 11 6 0 1.492193 -2.161717 -0.224095 12 1 0 1.447457 -2.277325 -1.307418 13 1 0 2.239087 -2.855643 0.157789 14 1 0 0.522201 -2.457322 0.174765 15 8 0 -1.328078 -0.536968 -0.755014 16 8 0 -2.666664 -0.721624 -0.296456 17 1 0 -3.111017 0.021514 -0.719981 18 1 0 0.812479 0.221941 -1.483229 19 8 0 1.263492 1.581400 0.006878 20 8 0 0.193603 2.400957 -0.368341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7219689 1.4129236 0.9659703 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8261608920 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.8135003410 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006281 -0.002818 -0.001089 Ang= -0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.812108861 A.U. after 17 cycles NFock= 17 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 -0.000002231 0.000431215 -0.000030315 2 1 -0.000277706 0.000042732 -0.000106916 3 1 -0.000089924 0.000201448 -0.000035644 4 1 0.000041265 -0.000149203 0.000613026 5 6 0.000476688 -0.002832939 -0.000261270 6 1 0.000573109 0.000581220 -0.000442592 7 6 -0.000507702 0.001794996 -0.000215058 8 6 -0.000526949 -0.000041372 0.000298799 9 1 -0.000042768 -0.000094944 0.000164573 10 1 -0.000036629 0.000141154 0.000134435 11 6 0.000119543 0.000206993 -0.000386672 12 1 0.000086073 -0.000015360 -0.000032653 13 1 0.000019082 -0.000041010 0.000000292 14 1 0.000031900 -0.000129653 0.000123057 15 8 -0.002733107 0.000698004 0.001442057 16 8 0.004213439 0.001839043 -0.000137949 17 1 -0.001097464 -0.000536359 -0.001047341 18 1 -0.000087883 0.000061151 -0.000043660 19 8 -0.001142228 0.000253564 -0.001035524 20 8 0.000983492 -0.002410681 0.000999356 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213439 RMS 0.000984414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003520949 RMS 0.000571440 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08652 0.00201 0.00223 0.00269 0.00365 Eigenvalues --- 0.00461 0.00711 0.01235 0.02602 0.03020 Eigenvalues --- 0.03383 0.03598 0.03831 0.04286 0.04411 Eigenvalues --- 0.04480 0.04550 0.04893 0.06067 0.06950 Eigenvalues --- 0.07018 0.10313 0.10773 0.11221 0.12019 Eigenvalues --- 0.12102 0.12710 0.13835 0.14046 0.14595 Eigenvalues --- 0.15984 0.16975 0.17725 0.19110 0.20450 Eigenvalues --- 0.23490 0.25245 0.26693 0.27504 0.27968 Eigenvalues --- 0.28799 0.30473 0.32070 0.32365 0.32487 Eigenvalues --- 0.32662 0.32786 0.32911 0.33271 0.33676 Eigenvalues --- 0.33738 0.34240 0.44768 0.48817 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74060 0.59298 0.14032 -0.11037 0.07898 D5 D2 D8 A35 D24 1 -0.07566 -0.07157 -0.06779 0.06496 0.06249 RFO step: Lambda0=5.654905741D-06 Lambda=-1.09065326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03386183 RMS(Int)= 0.02251788 Iteration 2 RMS(Cart)= 0.03234135 RMS(Int)= 0.00420693 Iteration 3 RMS(Cart)= 0.00510847 RMS(Int)= 0.00007174 Iteration 4 RMS(Cart)= 0.00009186 RMS(Int)= 0.00000332 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06528 -0.00014 0.00000 -0.00004 -0.00004 2.06524 R2 2.05660 0.00006 0.00000 0.00012 0.00012 2.05672 R3 2.05186 0.00008 0.00000 0.00052 0.00052 2.05237 R4 2.83311 0.00040 0.00000 0.00137 0.00137 2.83449 R5 2.48383 -0.00050 0.00000 -0.01433 -0.01433 2.46950 R6 2.91948 -0.00049 0.00000 -0.00107 -0.00106 2.91841 R7 2.60732 -0.00155 0.00000 -0.00791 -0.00791 2.59941 R8 2.41282 -0.00112 0.00000 0.01080 0.01079 2.42361 R9 2.86349 -0.00014 0.00000 -0.00028 -0.00028 2.86321 R10 2.07016 0.00004 0.00000 0.00046 0.00046 2.07062 R11 2.67964 -0.00108 0.00000 -0.00405 -0.00405 2.67560 R12 2.06131 0.00015 0.00000 0.00022 0.00022 2.06153 R13 2.06163 -0.00003 0.00000 0.00013 0.00013 2.06176 R14 2.88075 0.00001 0.00000 -0.00050 -0.00050 2.88025 R15 2.06054 0.00004 0.00000 0.00017 0.00017 2.06071 R16 2.05730 0.00004 0.00000 0.00025 0.00025 2.05756 R17 2.05916 0.00006 0.00000 0.00055 0.00055 2.05971 R18 2.69654 -0.00352 0.00000 -0.00641 -0.00641 2.69013 R19 1.82148 0.00066 0.00000 -0.00096 -0.00096 1.82052 R20 2.64368 -0.00196 0.00000 -0.00719 -0.00720 2.63648 A1 1.90079 0.00019 0.00000 0.00167 0.00167 1.90246 A2 1.89208 -0.00040 0.00000 -0.00100 -0.00100 1.89107 A3 1.92875 -0.00016 0.00000 0.00059 0.00059 1.92934 A4 1.90535 -0.00033 0.00000 -0.00261 -0.00261 1.90274 A5 1.89653 -0.00023 0.00000 -0.00169 -0.00169 1.89484 A6 1.93989 0.00091 0.00000 0.00300 0.00300 1.94289 A7 1.90024 0.00003 0.00000 -0.00296 -0.00296 1.89729 A8 2.06285 0.00012 0.00000 0.00052 0.00051 2.06337 A9 2.05181 0.00027 0.00000 0.00057 0.00056 2.05237 A10 1.53222 -0.00042 0.00000 0.00187 0.00188 1.53409 A11 1.96833 -0.00017 0.00000 -0.00286 -0.00287 1.96546 A12 1.88351 -0.00003 0.00000 0.00267 0.00267 1.88617 A13 2.31909 -0.00032 0.00000 -0.00344 -0.00344 2.31566 A14 2.04785 -0.00031 0.00000 -0.00139 -0.00139 2.04646 A15 1.86841 0.00012 0.00000 0.00049 0.00049 1.86890 A16 1.78121 0.00025 0.00000 0.00080 0.00080 1.78201 A17 1.93617 0.00017 0.00000 0.00121 0.00121 1.93738 A18 1.90328 -0.00011 0.00000 -0.00061 -0.00062 1.90266 A19 1.91936 -0.00012 0.00000 -0.00056 -0.00055 1.91881 A20 1.90558 -0.00001 0.00000 0.00165 0.00165 1.90723 A21 1.87737 -0.00014 0.00000 -0.00097 -0.00097 1.87640 A22 1.96344 0.00022 0.00000 0.00015 0.00015 1.96359 A23 1.86441 0.00002 0.00000 -0.00118 -0.00118 1.86323 A24 1.93055 0.00003 0.00000 0.00011 0.00011 1.93066 A25 1.91912 -0.00013 0.00000 0.00015 0.00015 1.91927 A26 1.93908 -0.00001 0.00000 0.00000 0.00000 1.93907 A27 1.92808 -0.00002 0.00000 0.00050 0.00050 1.92857 A28 1.95000 0.00012 0.00000 -0.00055 -0.00055 1.94945 A29 1.88501 -0.00003 0.00000 -0.00083 -0.00083 1.88418 A30 1.87380 0.00003 0.00000 0.00193 0.00193 1.87572 A31 1.88536 -0.00009 0.00000 -0.00105 -0.00105 1.88431 A32 1.94572 -0.00013 0.00000 -0.01175 -0.01175 1.93397 A33 1.76347 0.00130 0.00000 -0.00782 -0.00782 1.75565 A34 1.81968 -0.00033 0.00000 -0.00065 -0.00065 1.81903 A35 1.62390 0.00069 0.00000 0.00187 0.00186 1.62576 D1 -2.99871 0.00014 0.00000 -0.00487 -0.00487 -3.00358 D2 -1.29046 -0.00030 0.00000 -0.00413 -0.00413 -1.29459 D3 1.01924 0.00012 0.00000 0.00157 0.00157 1.02081 D4 -0.91409 0.00014 0.00000 -0.00352 -0.00352 -0.91761 D5 0.79416 -0.00030 0.00000 -0.00278 -0.00278 0.79138 D6 3.10386 0.00012 0.00000 0.00292 0.00292 3.10678 D7 1.18291 0.00015 0.00000 -0.00599 -0.00599 1.17692 D8 2.89116 -0.00029 0.00000 -0.00525 -0.00525 2.88591 D9 -1.08232 0.00012 0.00000 0.00045 0.00045 -1.08187 D10 1.86459 -0.00013 0.00000 -0.00311 -0.00311 1.86148 D11 -0.21424 -0.00011 0.00000 -0.00392 -0.00392 -0.21816 D12 -2.10834 0.00012 0.00000 -0.00735 -0.00733 -2.11567 D13 0.71861 0.00019 0.00000 0.00347 0.00347 0.72208 D14 2.90719 0.00029 0.00000 0.00448 0.00449 2.91168 D15 -1.35980 0.00032 0.00000 0.00440 0.00441 -1.35539 D16 2.64340 0.00001 0.00000 0.00120 0.00121 2.64461 D17 -1.45120 0.00011 0.00000 0.00222 0.00223 -1.44898 D18 0.56500 0.00014 0.00000 0.00214 0.00215 0.56715 D19 -1.66325 -0.00031 0.00000 -0.00093 -0.00093 -1.66418 D20 0.52533 -0.00021 0.00000 0.00009 0.00009 0.52542 D21 2.54153 -0.00018 0.00000 0.00001 0.00001 2.54154 D22 0.68632 0.00028 0.00000 0.00795 0.00795 0.69427 D23 -1.54677 0.00015 0.00000 0.01458 0.01458 -1.53219 D24 3.07370 0.00070 0.00000 0.01227 0.01228 3.08598 D25 -0.24878 0.00000 0.00000 0.00432 0.00432 -0.24446 D26 -1.01850 0.00011 0.00000 0.03164 0.03164 -0.98686 D27 -3.03549 0.00017 0.00000 0.03270 0.03271 -3.00279 D28 1.13168 0.00029 0.00000 0.03308 0.03308 1.16476 D29 3.11015 0.00004 0.00000 0.03103 0.03103 3.14117 D30 1.09316 0.00011 0.00000 0.03209 0.03209 1.12524 D31 -1.02286 0.00023 0.00000 0.03247 0.03247 -0.99039 D32 0.99370 0.00016 0.00000 0.03135 0.03135 1.02505 D33 -1.02329 0.00023 0.00000 0.03241 0.03241 -0.99088 D34 -3.13930 0.00035 0.00000 0.03279 0.03279 -3.10651 D35 -0.80899 -0.00012 0.00000 0.00057 0.00057 -0.80842 D36 -2.98686 0.00015 0.00000 0.00205 0.00205 -2.98481 D37 1.16967 0.00009 0.00000 0.00129 0.00130 1.17097 D38 1.01446 -0.00005 0.00000 -0.00113 -0.00113 1.01332 D39 3.10616 -0.00011 0.00000 -0.00185 -0.00185 3.10431 D40 -1.07770 -0.00016 0.00000 -0.00321 -0.00321 -1.08090 D41 -3.13257 0.00011 0.00000 0.00119 0.00119 -3.13138 D42 -1.04087 0.00005 0.00000 0.00048 0.00048 -1.04039 D43 1.05846 0.00000 0.00000 -0.00088 -0.00088 1.05758 D44 -1.07753 0.00007 0.00000 -0.00010 -0.00010 -1.07763 D45 1.01417 0.00001 0.00000 -0.00082 -0.00082 1.01336 D46 3.11350 -0.00004 0.00000 -0.00218 -0.00218 3.11133 D47 1.61440 0.00229 0.00000 0.41957 0.41957 2.03398 D48 0.61885 0.00010 0.00000 -0.00216 -0.00217 0.61668 Item Value Threshold Converged? Maximum Force 0.003521 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.411415 0.001800 NO RMS Displacement 0.064795 0.001200 NO Predicted change in Energy=-6.443852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833214 -0.071638 1.579316 2 1 0 -0.558877 -1.092546 1.856574 3 1 0 -0.213611 0.626299 2.139246 4 1 0 -1.874140 0.086972 1.845518 5 6 0 -0.604230 0.155525 0.114460 6 1 0 -0.780127 1.424080 -0.145471 7 6 0 0.849721 0.313885 -0.381512 8 6 0 1.890575 -0.612514 0.213531 9 1 0 1.888490 -0.506473 1.299277 10 1 0 2.868002 -0.274204 -0.133659 11 6 0 1.672051 -2.067590 -0.184056 12 1 0 1.682984 -2.184215 -1.268227 13 1 0 2.457756 -2.697927 0.229288 14 1 0 0.714688 -2.444230 0.175937 15 8 0 -1.269616 -0.662558 -0.768795 16 8 0 -2.600327 -0.907934 -0.326629 17 1 0 -3.102218 -0.499767 -1.040491 18 1 0 0.828048 0.230253 -1.473827 19 8 0 1.148368 1.645710 -0.005044 20 8 0 0.034134 2.376726 -0.418059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092880 0.000000 3 H 1.088368 1.775821 0.000000 4 H 1.086070 1.766721 1.770454 0.000000 5 C 1.499946 2.143525 2.115176 2.148007 0.000000 6 H 2.283611 3.223437 2.485423 2.636050 1.306804 7 C 2.612613 2.995201 2.753634 3.525702 1.544357 8 C 3.094663 2.988283 3.109764 4.162420 2.612230 9 H 2.770411 2.577531 2.531313 3.848108 2.838254 10 H 4.083419 4.046506 3.933616 5.151262 3.507509 11 C 3.656454 3.176778 4.026225 4.619175 3.195748 12 H 4.347727 3.997757 4.806967 5.244695 3.552120 13 H 4.421589 3.784888 4.672753 5.397516 4.187020 14 H 3.161434 2.504707 3.760913 3.987043 2.915828 15 O 2.460337 2.753652 3.351567 2.786015 1.375550 16 O 2.730331 2.994658 3.759099 2.497080 2.304325 17 H 3.492143 3.900379 4.441036 3.190845 2.829004 18 H 3.488927 3.842516 3.781032 4.282569 2.140014 19 O 3.063682 3.725366 2.737182 3.871666 2.303591 20 O 3.276627 4.190640 3.108887 3.742761 2.371669 6 7 8 9 10 6 H 0.000000 7 C 1.986116 0.000000 8 C 3.377758 1.515146 0.000000 9 H 3.596644 2.139411 1.090914 0.000000 10 H 4.024072 2.116775 1.091035 1.751199 0.000000 11 C 4.266899 2.527180 1.524163 2.164303 2.156171 12 H 4.510797 2.778685 2.170010 3.073943 2.517867 13 H 5.255024 3.468409 2.161224 2.504279 2.484847 14 H 4.159519 2.817122 2.176994 2.528755 3.072722 15 O 2.232082 2.365379 3.309724 3.778216 4.204057 16 O 2.963822 3.660422 4.532907 4.791056 5.508310 17 H 3.145529 4.088289 5.149103 5.511962 6.042909 18 H 2.403326 1.095725 2.164808 3.058988 2.492376 19 O 1.946262 1.415866 2.387095 2.623152 2.580649 20 O 1.282520 2.218520 3.575029 3.834151 3.890902 11 12 13 14 15 11 C 0.000000 12 H 1.090481 0.000000 13 H 1.088811 1.762591 0.000000 14 H 1.089952 1.758071 1.762241 0.000000 15 O 3.312014 3.358975 4.362591 2.829194 0.000000 16 O 4.429260 4.567522 5.394194 3.688103 1.423557 17 H 5.097567 5.078128 6.112083 4.453022 1.859771 18 H 2.766936 2.569600 3.759094 3.144429 2.386289 19 O 3.754316 4.068140 4.542751 4.116848 3.429003 20 O 4.742307 4.923786 5.660840 4.904854 3.325661 16 17 18 19 20 16 O 0.000000 17 H 0.963377 0.000000 18 H 3.790157 4.020908 0.000000 19 O 4.547223 4.872648 2.064811 0.000000 20 O 4.211619 4.300969 2.520375 1.395165 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805484 -0.017104 1.604591 2 1 0 -0.591275 -1.056513 1.865607 3 1 0 -0.131133 0.633515 2.158208 4 1 0 -1.828435 0.204400 1.894515 5 6 0 -0.592726 0.211768 0.137557 6 1 0 -0.692537 1.491840 -0.105734 7 6 0 0.857830 0.282903 -0.387676 8 6 0 1.849420 -0.714634 0.175650 9 1 0 1.876517 -0.621107 1.262210 10 1 0 2.839095 -0.435289 -0.188863 11 6 0 1.530217 -2.148200 -0.231870 12 1 0 1.511305 -2.252869 -1.317151 13 1 0 2.282403 -2.831970 0.158239 14 1 0 0.558378 -2.467217 0.144628 15 8 0 -1.327104 -0.552131 -0.739533 16 8 0 -2.661368 -0.717331 -0.271598 17 1 0 -3.150775 -0.269895 -0.970437 18 1 0 0.808325 0.213327 -1.480069 19 8 0 1.248665 1.588616 -0.004222 20 8 0 0.175130 2.393768 -0.385980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7235533 1.4088564 0.9666438 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9735886471 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9610699809 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003460 0.000550 -0.005030 Ang= 0.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.812605248 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000029842 0.000034936 -0.000034180 2 1 0.000034877 -0.000008848 0.000026189 3 1 0.000042788 -0.000036061 0.000014016 4 1 0.000002518 0.000010047 -0.000138567 5 6 0.000144644 0.000542967 0.000409309 6 1 -0.000038159 -0.000132776 0.000069640 7 6 -0.000010306 -0.000069436 0.000047679 8 6 0.000034744 0.000007814 -0.000027310 9 1 -0.000061820 -0.000043436 0.000006226 10 1 0.000016686 0.000040842 0.000057389 11 6 0.000014089 0.000028926 -0.000038296 12 1 -0.000004235 -0.000003303 0.000003809 13 1 0.000002302 0.000000015 0.000003158 14 1 0.000000975 -0.000014641 -0.000015392 15 8 -0.000485876 -0.000279935 -0.000259309 16 8 -0.000053414 -0.000028371 -0.000135191 17 1 0.000271574 -0.000035808 0.000107552 18 1 -0.000007477 -0.000045891 -0.000009267 19 8 0.000139026 -0.000028057 -0.000058805 20 8 -0.000072778 0.000061015 -0.000028649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542967 RMS 0.000134424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515984 RMS 0.000078664 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08662 0.00210 0.00223 0.00288 0.00438 Eigenvalues --- 0.00470 0.00733 0.01236 0.02602 0.03020 Eigenvalues --- 0.03384 0.03598 0.03831 0.04286 0.04411 Eigenvalues --- 0.04480 0.04550 0.04895 0.06067 0.06950 Eigenvalues --- 0.07018 0.10324 0.10775 0.11221 0.12019 Eigenvalues --- 0.12102 0.12710 0.13835 0.14046 0.14601 Eigenvalues --- 0.15985 0.16976 0.17741 0.19111 0.20454 Eigenvalues --- 0.23493 0.25248 0.26708 0.27507 0.28011 Eigenvalues --- 0.28808 0.30484 0.32096 0.32366 0.32498 Eigenvalues --- 0.32665 0.32786 0.32911 0.33272 0.33676 Eigenvalues --- 0.33740 0.34241 0.44800 0.48822 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74047 0.59277 0.14050 -0.11072 0.07875 D5 D2 D8 A35 D24 1 -0.07585 -0.07178 -0.06798 0.06577 0.06290 RFO step: Lambda0=1.489868950D-07 Lambda=-1.11584316D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00993042 RMS(Int)= 0.00004728 Iteration 2 RMS(Cart)= 0.00006323 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06524 0.00002 0.00000 0.00008 0.00008 2.06532 R2 2.05672 0.00001 0.00000 0.00002 0.00002 2.05673 R3 2.05237 -0.00004 0.00000 -0.00006 -0.00006 2.05231 R4 2.83449 -0.00014 0.00000 -0.00071 -0.00071 2.83378 R5 2.46950 -0.00011 0.00000 -0.00025 -0.00025 2.46925 R6 2.91841 0.00003 0.00000 -0.00020 -0.00020 2.91821 R7 2.59941 0.00052 0.00000 0.00178 0.00178 2.60119 R8 2.42361 0.00004 0.00000 -0.00149 -0.00149 2.42212 R9 2.86321 -0.00001 0.00000 0.00003 0.00003 2.86324 R10 2.07062 0.00001 0.00000 0.00007 0.00007 2.07070 R11 2.67560 0.00000 0.00000 0.00012 0.00012 2.67572 R12 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 R13 2.06176 0.00001 0.00000 0.00003 0.00003 2.06179 R14 2.88025 0.00000 0.00000 -0.00010 -0.00010 2.88015 R15 2.06071 0.00000 0.00000 -0.00002 -0.00002 2.06069 R16 2.05756 0.00000 0.00000 0.00002 0.00002 2.05757 R17 2.05971 0.00000 0.00000 0.00008 0.00008 2.05979 R18 2.69013 -0.00020 0.00000 -0.00102 -0.00102 2.68911 R19 1.82052 -0.00024 0.00000 -0.00051 -0.00051 1.82001 R20 2.63648 0.00009 0.00000 0.00060 0.00060 2.63707 A1 1.90246 -0.00004 0.00000 -0.00025 -0.00025 1.90220 A2 1.89107 0.00007 0.00000 0.00030 0.00030 1.89137 A3 1.92934 0.00005 0.00000 0.00020 0.00020 1.92954 A4 1.90274 0.00008 0.00000 0.00067 0.00067 1.90341 A5 1.89484 0.00004 0.00000 0.00050 0.00050 1.89534 A6 1.94289 -0.00020 0.00000 -0.00140 -0.00140 1.94149 A7 1.89729 -0.00001 0.00000 0.00041 0.00041 1.89770 A8 2.06337 -0.00001 0.00000 0.00096 0.00096 2.06433 A9 2.05237 0.00002 0.00000 -0.00060 -0.00060 2.05176 A10 1.53409 0.00004 0.00000 0.00044 0.00044 1.53454 A11 1.96546 0.00000 0.00000 -0.00023 -0.00023 1.96523 A12 1.88617 -0.00002 0.00000 -0.00070 -0.00070 1.88548 A13 2.31566 0.00000 0.00000 0.00042 0.00042 2.31608 A14 2.04646 0.00001 0.00000 -0.00004 -0.00004 2.04642 A15 1.86890 0.00002 0.00000 -0.00006 -0.00005 1.86884 A16 1.78201 -0.00001 0.00000 0.00034 0.00034 1.78235 A17 1.93738 -0.00002 0.00000 -0.00027 -0.00027 1.93711 A18 1.90266 0.00001 0.00000 0.00006 0.00006 1.90272 A19 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A20 1.90723 -0.00001 0.00000 0.00048 0.00048 1.90771 A21 1.87640 0.00002 0.00000 -0.00004 -0.00004 1.87636 A22 1.96359 -0.00002 0.00000 -0.00050 -0.00050 1.96309 A23 1.86323 0.00000 0.00000 -0.00018 -0.00018 1.86305 A24 1.93066 0.00002 0.00000 -0.00038 -0.00038 1.93027 A25 1.91927 0.00000 0.00000 0.00066 0.00066 1.91992 A26 1.93907 0.00000 0.00000 -0.00007 -0.00007 1.93900 A27 1.92857 -0.00001 0.00000 0.00021 0.00021 1.92878 A28 1.94945 0.00003 0.00000 -0.00023 -0.00023 1.94922 A29 1.88418 0.00000 0.00000 0.00003 0.00003 1.88421 A30 1.87572 -0.00002 0.00000 0.00008 0.00008 1.87580 A31 1.88431 -0.00001 0.00000 -0.00001 -0.00001 1.88430 A32 1.93397 0.00019 0.00000 0.00093 0.00093 1.93490 A33 1.75565 -0.00031 0.00000 -0.00109 -0.00109 1.75456 A34 1.81903 -0.00002 0.00000 0.00013 0.00013 1.81917 A35 1.62576 0.00000 0.00000 0.00039 0.00039 1.62615 D1 -3.00358 -0.00002 0.00000 -0.00174 -0.00174 -3.00532 D2 -1.29459 0.00002 0.00000 -0.00056 -0.00056 -1.29515 D3 1.02081 -0.00002 0.00000 -0.00128 -0.00128 1.01953 D4 -0.91761 -0.00001 0.00000 -0.00162 -0.00162 -0.91923 D5 0.79138 0.00002 0.00000 -0.00044 -0.00044 0.79095 D6 3.10678 -0.00001 0.00000 -0.00116 -0.00116 3.10562 D7 1.17692 -0.00001 0.00000 -0.00132 -0.00132 1.17559 D8 2.88591 0.00003 0.00000 -0.00014 -0.00014 2.88577 D9 -1.08187 -0.00001 0.00000 -0.00087 -0.00087 -1.08274 D10 1.86148 0.00001 0.00000 0.00268 0.00268 1.86416 D11 -0.21816 0.00001 0.00000 0.00143 0.00143 -0.21673 D12 -2.11567 0.00002 0.00000 0.00202 0.00202 -2.11365 D13 0.72208 0.00001 0.00000 -0.00224 -0.00224 0.71984 D14 2.91168 0.00000 0.00000 -0.00267 -0.00267 2.90901 D15 -1.35539 0.00000 0.00000 -0.00254 -0.00254 -1.35792 D16 2.64461 0.00001 0.00000 -0.00137 -0.00137 2.64324 D17 -1.44898 0.00000 0.00000 -0.00180 -0.00180 -1.45078 D18 0.56715 0.00000 0.00000 -0.00167 -0.00167 0.56548 D19 -1.66418 0.00002 0.00000 -0.00153 -0.00153 -1.66570 D20 0.52542 0.00001 0.00000 -0.00196 -0.00196 0.52346 D21 2.54154 0.00001 0.00000 -0.00182 -0.00182 2.53972 D22 0.69427 0.00000 0.00000 -0.00125 -0.00125 0.69302 D23 -1.53219 0.00001 0.00000 -0.00107 -0.00107 -1.53326 D24 3.08598 -0.00003 0.00000 -0.00118 -0.00118 3.08480 D25 -0.24446 0.00000 0.00000 -0.00041 -0.00041 -0.24487 D26 -0.98686 0.00005 0.00000 0.01820 0.01820 -0.96866 D27 -3.00279 0.00005 0.00000 0.01819 0.01819 -2.98460 D28 1.16476 0.00005 0.00000 0.01771 0.01771 1.18247 D29 3.14117 0.00004 0.00000 0.01854 0.01854 -3.12347 D30 1.12524 0.00004 0.00000 0.01852 0.01852 1.14377 D31 -0.99039 0.00004 0.00000 0.01804 0.01804 -0.97235 D32 1.02505 0.00005 0.00000 0.01866 0.01866 1.04372 D33 -0.99088 0.00005 0.00000 0.01865 0.01865 -0.97223 D34 -3.10651 0.00005 0.00000 0.01817 0.01817 -3.08834 D35 -0.80842 0.00003 0.00000 0.00213 0.00213 -0.80629 D36 -2.98481 0.00002 0.00000 0.00195 0.00195 -2.98286 D37 1.17097 0.00004 0.00000 0.00224 0.00224 1.17321 D38 1.01332 0.00001 0.00000 0.00241 0.00241 1.01573 D39 3.10431 0.00000 0.00000 0.00253 0.00253 3.10685 D40 -1.08090 0.00001 0.00000 0.00251 0.00251 -1.07839 D41 -3.13138 -0.00001 0.00000 0.00239 0.00239 -3.12899 D42 -1.04039 -0.00001 0.00000 0.00251 0.00251 -1.03788 D43 1.05758 0.00000 0.00000 0.00249 0.00249 1.06007 D44 -1.07763 0.00000 0.00000 0.00234 0.00234 -1.07529 D45 1.01336 0.00000 0.00000 0.00246 0.00246 1.01582 D46 3.11133 0.00000 0.00000 0.00244 0.00244 3.11377 D47 2.03398 -0.00004 0.00000 -0.00877 -0.00877 2.02520 D48 0.61668 -0.00001 0.00000 -0.00105 -0.00106 0.61562 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042716 0.001800 NO RMS Displacement 0.009931 0.001200 NO Predicted change in Energy=-5.522857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835147 -0.065808 1.582023 2 1 0 -0.563925 -1.086724 1.862463 3 1 0 -0.213578 0.631768 2.140238 4 1 0 -1.875896 0.096695 1.846424 5 6 0 -0.605821 0.156267 0.116823 6 1 0 -0.779845 1.423994 -0.147696 7 6 0 0.847871 0.309618 -0.381149 8 6 0 1.887664 -0.615432 0.217876 9 1 0 1.874208 -0.517702 1.304308 10 1 0 2.866719 -0.269241 -0.116778 11 6 0 1.680270 -2.068576 -0.192340 12 1 0 1.704957 -2.177558 -1.277068 13 1 0 2.463407 -2.698657 0.226259 14 1 0 0.720073 -2.451486 0.153333 15 8 0 -1.273503 -0.664353 -0.763812 16 8 0 -2.603667 -0.907712 -0.320623 17 1 0 -3.104527 -0.493843 -1.031556 18 1 0 0.825135 0.219882 -1.472996 19 8 0 1.149362 1.643029 -0.012404 20 8 0 0.034699 2.373694 -0.425949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092922 0.000000 3 H 1.088377 1.775702 0.000000 4 H 1.086036 1.766921 1.770856 0.000000 5 C 1.499573 2.143372 2.115223 2.146663 0.000000 6 H 2.283526 3.223517 2.486548 2.634305 1.306670 7 C 2.612955 2.996119 2.754604 3.525099 1.544251 8 C 3.094622 2.989493 3.109052 4.162173 2.612126 9 H 2.760786 2.565115 2.525651 3.838575 2.831061 10 H 4.078127 4.044130 3.923540 5.145918 3.506303 11 C 3.672433 3.197289 4.039732 4.635868 3.204953 12 H 4.368755 4.024226 4.821936 5.267916 3.567824 13 H 4.432883 3.800030 4.682018 5.410035 4.193177 14 H 3.186115 2.536208 3.784964 4.012336 2.925697 15 O 2.460356 2.753038 3.352145 2.784853 1.376493 16 O 2.730664 2.993069 3.760102 2.496914 2.305384 17 H 3.487706 3.896346 4.436763 3.184499 2.825764 18 H 3.488738 3.842134 3.782068 4.281273 2.139908 19 O 3.066038 3.728542 2.741189 3.872799 2.303873 20 O 3.277156 4.191619 3.111473 3.741494 2.371044 6 7 8 9 10 6 H 0.000000 7 C 1.986402 0.000000 8 C 3.377648 1.515163 0.000000 9 H 3.594788 2.139765 1.090902 0.000000 10 H 4.020626 2.116771 1.091050 1.751084 0.000000 11 C 4.272260 2.526726 1.524112 2.163973 2.156613 12 H 4.518949 2.779085 2.169902 3.073641 2.517467 13 H 5.258781 3.468231 2.161337 2.503180 2.486443 14 H 4.166499 2.815262 2.176816 2.529089 3.072986 15 O 2.232597 2.365433 3.310450 3.769179 4.209062 16 O 2.965313 3.660419 4.532931 4.779527 5.511291 17 H 3.140613 4.085343 5.147604 5.499512 6.045084 18 H 2.404635 1.095765 2.164663 3.059086 2.499327 19 O 1.946310 1.415928 2.387208 2.632089 2.572350 20 O 1.281733 2.218933 3.575313 3.838978 3.886003 11 12 13 14 15 11 C 0.000000 12 H 1.090468 0.000000 13 H 1.088821 1.762607 0.000000 14 H 1.089994 1.758146 1.762278 0.000000 15 O 3.320120 3.380006 4.368424 2.830078 0.000000 16 O 4.440290 4.592553 5.402019 3.695284 1.423017 17 H 5.106696 5.101599 6.119247 4.456893 1.858335 18 H 2.758329 2.561287 3.753568 3.129248 2.385182 19 O 3.753698 4.062628 4.542457 4.120292 3.429125 20 O 4.743020 4.922200 5.661514 4.907918 3.324947 16 17 18 19 20 16 O 0.000000 17 H 0.963106 0.000000 18 H 3.788947 4.018273 0.000000 19 O 4.548242 4.868312 2.064897 0.000000 20 O 4.211851 4.294679 2.521904 1.395480 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811182 -0.017467 1.605221 2 1 0 -0.592587 -1.055122 1.869738 3 1 0 -0.141796 0.637806 2.159390 4 1 0 -1.836376 0.199698 1.890335 5 6 0 -0.595712 0.208579 0.138526 6 1 0 -0.703187 1.487039 -0.109214 7 6 0 0.855257 0.286465 -0.384286 8 6 0 1.852091 -0.702044 0.185708 9 1 0 1.863319 -0.616414 1.273186 10 1 0 2.842915 -0.407080 -0.163082 11 6 0 1.556511 -2.136476 -0.236137 12 1 0 1.555896 -2.233985 -1.322237 13 1 0 2.310444 -2.814079 0.161316 14 1 0 0.582653 -2.469277 0.122933 15 8 0 -1.323711 -0.563202 -0.738459 16 8 0 -2.657369 -0.737195 -0.273638 17 1 0 -3.146772 -0.287773 -0.970831 18 1 0 0.808252 0.210897 -1.476431 19 8 0 1.237341 1.596597 -0.006901 20 8 0 0.158170 2.393042 -0.392164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7226316 1.4064825 0.9658085 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8431899122 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.8306903506 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000571 0.000845 -0.003858 Ang= 0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.812608504 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000002307 -0.000006983 0.000000805 2 1 0.000025216 -0.000030656 -0.000030276 3 1 -0.000001614 0.000001329 -0.000001294 4 1 -0.000000228 -0.000004595 0.000000122 5 6 -0.000015580 -0.000031798 -0.000014025 6 1 -0.000011885 -0.000024329 0.000008731 7 6 0.000026453 0.000001816 -0.000011894 8 6 -0.000012270 0.000021815 0.000012784 9 1 0.000016809 0.000004977 -0.000008089 10 1 -0.000002234 0.000006309 -0.000009809 11 6 -0.000024860 0.000001774 0.000015015 12 1 0.000004231 -0.000001286 -0.000001410 13 1 0.000000558 0.000000260 0.000001228 14 1 -0.000037714 0.000034139 0.000024939 15 8 0.000114564 0.000007518 0.000008036 16 8 -0.000052280 -0.000019609 0.000021665 17 1 -0.000058647 0.000012882 -0.000019270 18 1 0.000006330 -0.000002315 -0.000000681 19 8 -0.000001554 0.000009795 0.000018676 20 8 0.000022399 0.000018959 -0.000015255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114564 RMS 0.000023615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106636 RMS 0.000032351 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08676 0.00198 0.00227 0.00334 0.00436 Eigenvalues --- 0.00541 0.00731 0.01241 0.02606 0.03023 Eigenvalues --- 0.03386 0.03613 0.03831 0.04286 0.04411 Eigenvalues --- 0.04480 0.04550 0.04898 0.06065 0.06950 Eigenvalues --- 0.07018 0.10334 0.10775 0.11221 0.12019 Eigenvalues --- 0.12103 0.12726 0.13836 0.14073 0.14610 Eigenvalues --- 0.15987 0.16980 0.17753 0.19112 0.20475 Eigenvalues --- 0.23501 0.25251 0.26729 0.27512 0.28023 Eigenvalues --- 0.28815 0.30504 0.32120 0.32366 0.32507 Eigenvalues --- 0.32669 0.32788 0.32913 0.33274 0.33677 Eigenvalues --- 0.33741 0.34241 0.44826 0.48820 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74030 0.59296 0.14010 -0.11092 0.07872 D5 D2 D8 A35 D24 1 -0.07587 -0.07178 -0.06801 0.06571 0.06329 RFO step: Lambda0=1.007746057D-08 Lambda=-2.28116613D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00407052 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06532 0.00003 0.00000 0.00006 0.00006 2.06539 R2 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R3 2.05231 0.00000 0.00000 -0.00002 -0.00002 2.05229 R4 2.83378 -0.00003 0.00000 -0.00003 -0.00003 2.83376 R5 2.46925 0.00001 0.00000 0.00034 0.00034 2.46959 R6 2.91821 -0.00004 0.00000 0.00004 0.00004 2.91825 R7 2.60119 -0.00001 0.00000 -0.00003 -0.00003 2.60116 R8 2.42212 0.00005 0.00000 -0.00028 -0.00028 2.42184 R9 2.86324 -0.00007 0.00000 -0.00012 -0.00012 2.86312 R10 2.07070 0.00000 0.00000 -0.00001 -0.00001 2.07068 R11 2.67572 0.00000 0.00000 -0.00002 -0.00002 2.67570 R12 2.06151 -0.00001 0.00000 -0.00002 -0.00002 2.06149 R13 2.06179 0.00000 0.00000 -0.00001 -0.00001 2.06177 R14 2.88015 -0.00003 0.00000 0.00001 0.00001 2.88016 R15 2.06069 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 R17 2.05979 0.00003 0.00000 0.00005 0.00005 2.05984 R18 2.68911 0.00011 0.00000 0.00033 0.00033 2.68944 R19 1.82001 0.00005 0.00000 0.00010 0.00010 1.82010 R20 2.63707 0.00000 0.00000 0.00003 0.00003 2.63710 A1 1.90220 0.00002 0.00000 -0.00004 -0.00004 1.90217 A2 1.89137 0.00002 0.00000 0.00011 0.00011 1.89148 A3 1.92954 -0.00006 0.00000 -0.00040 -0.00040 1.92914 A4 1.90341 0.00000 0.00000 0.00005 0.00005 1.90346 A5 1.89534 0.00001 0.00000 0.00010 0.00010 1.89545 A6 1.94149 0.00002 0.00000 0.00018 0.00018 1.94167 A7 1.89770 0.00004 0.00000 0.00086 0.00086 1.89856 A8 2.06433 -0.00003 0.00000 -0.00018 -0.00018 2.06415 A9 2.05176 -0.00001 0.00000 -0.00011 -0.00011 2.05165 A10 1.53454 -0.00001 0.00000 0.00000 0.00000 1.53454 A11 1.96523 -0.00001 0.00000 -0.00048 -0.00048 1.96475 A12 1.88548 0.00002 0.00000 -0.00008 -0.00008 1.88539 A13 2.31608 -0.00001 0.00000 0.00015 0.00015 2.31622 A14 2.04642 -0.00010 0.00000 -0.00057 -0.00057 2.04586 A15 1.86884 0.00001 0.00000 -0.00003 -0.00003 1.86881 A16 1.78235 0.00004 0.00000 0.00029 0.00029 1.78264 A17 1.93711 0.00004 0.00000 0.00010 0.00010 1.93721 A18 1.90272 0.00002 0.00000 0.00004 0.00004 1.90277 A19 1.91881 -0.00001 0.00000 0.00021 0.00021 1.91902 A20 1.90771 0.00004 0.00000 -0.00017 -0.00017 1.90754 A21 1.87636 0.00002 0.00000 0.00032 0.00032 1.87668 A22 1.96309 -0.00011 0.00000 -0.00036 -0.00036 1.96272 A23 1.86305 -0.00002 0.00000 0.00007 0.00007 1.86312 A24 1.93027 0.00000 0.00000 -0.00014 -0.00014 1.93014 A25 1.91992 0.00007 0.00000 0.00031 0.00031 1.92023 A26 1.93900 0.00001 0.00000 0.00013 0.00013 1.93913 A27 1.92878 0.00001 0.00000 0.00009 0.00009 1.92888 A28 1.94922 -0.00007 0.00000 -0.00031 -0.00031 1.94891 A29 1.88421 0.00000 0.00000 0.00004 0.00004 1.88426 A30 1.87580 0.00002 0.00000 -0.00002 -0.00002 1.87578 A31 1.88430 0.00003 0.00000 0.00007 0.00007 1.88437 A32 1.93490 0.00001 0.00000 -0.00005 -0.00005 1.93485 A33 1.75456 0.00007 0.00000 0.00019 0.00019 1.75475 A34 1.81917 -0.00003 0.00000 0.00002 0.00002 1.81919 A35 1.62615 0.00000 0.00000 -0.00004 -0.00004 1.62611 D1 -3.00532 0.00001 0.00000 0.00140 0.00140 -3.00392 D2 -1.29515 0.00001 0.00000 0.00184 0.00184 -1.29331 D3 1.01953 -0.00001 0.00000 0.00135 0.00135 1.02088 D4 -0.91923 0.00000 0.00000 0.00118 0.00118 -0.91805 D5 0.79095 0.00000 0.00000 0.00162 0.00161 0.79256 D6 3.10562 -0.00002 0.00000 0.00113 0.00113 3.10675 D7 1.17559 0.00002 0.00000 0.00142 0.00142 1.17701 D8 2.88577 0.00001 0.00000 0.00185 0.00185 2.88762 D9 -1.08274 0.00000 0.00000 0.00137 0.00137 -1.08137 D10 1.86416 -0.00002 0.00000 0.00172 0.00172 1.86589 D11 -0.21673 0.00002 0.00000 0.00179 0.00179 -0.21494 D12 -2.11365 0.00000 0.00000 0.00192 0.00192 -2.11173 D13 0.71984 -0.00003 0.00000 -0.00203 -0.00203 0.71781 D14 2.90901 -0.00004 0.00000 -0.00234 -0.00234 2.90667 D15 -1.35792 -0.00003 0.00000 -0.00199 -0.00199 -1.35991 D16 2.64324 0.00000 0.00000 -0.00107 -0.00107 2.64217 D17 -1.45078 -0.00001 0.00000 -0.00138 -0.00138 -1.45215 D18 0.56548 0.00001 0.00000 -0.00103 -0.00103 0.56445 D19 -1.66570 -0.00001 0.00000 -0.00158 -0.00158 -1.66728 D20 0.52346 -0.00002 0.00000 -0.00189 -0.00189 0.52158 D21 2.53972 0.00000 0.00000 -0.00154 -0.00154 2.53818 D22 0.69302 0.00003 0.00000 0.00111 0.00111 0.69413 D23 -1.53326 -0.00001 0.00000 0.00042 0.00042 -1.53284 D24 3.08480 0.00000 0.00000 0.00063 0.00063 3.08543 D25 -0.24487 -0.00002 0.00000 -0.00156 -0.00156 -0.24643 D26 -0.96866 -0.00002 0.00000 -0.00514 -0.00514 -0.97379 D27 -2.98460 -0.00004 0.00000 -0.00531 -0.00531 -2.98990 D28 1.18247 -0.00007 0.00000 -0.00568 -0.00568 1.17679 D29 -3.12347 0.00001 0.00000 -0.00473 -0.00473 -3.12821 D30 1.14377 0.00000 0.00000 -0.00490 -0.00490 1.13886 D31 -0.97235 -0.00004 0.00000 -0.00528 -0.00528 -0.97763 D32 1.04372 -0.00002 0.00000 -0.00509 -0.00509 1.03863 D33 -0.97223 -0.00003 0.00000 -0.00526 -0.00526 -0.97748 D34 -3.08834 -0.00007 0.00000 -0.00563 -0.00563 -3.09397 D35 -0.80629 -0.00002 0.00000 0.00046 0.00046 -0.80583 D36 -2.98286 0.00007 0.00000 0.00093 0.00093 -2.98193 D37 1.17321 0.00001 0.00000 0.00065 0.00065 1.17386 D38 1.01573 0.00000 0.00000 0.00064 0.00064 1.01638 D39 3.10685 0.00002 0.00000 0.00085 0.00085 3.10769 D40 -1.07839 0.00001 0.00000 0.00079 0.00079 -1.07760 D41 -3.12899 -0.00002 0.00000 0.00007 0.00007 -3.12892 D42 -1.03788 -0.00001 0.00000 0.00027 0.00027 -1.03761 D43 1.06007 -0.00001 0.00000 0.00022 0.00022 1.06029 D44 -1.07529 0.00000 0.00000 0.00027 0.00027 -1.07503 D45 1.01582 0.00001 0.00000 0.00047 0.00047 1.01629 D46 3.11377 0.00001 0.00000 0.00042 0.00042 3.11419 D47 2.02520 0.00000 0.00000 0.00007 0.00007 2.02528 D48 0.61562 0.00000 0.00000 0.00032 0.00032 0.61594 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014822 0.001800 NO RMS Displacement 0.004071 0.001200 NO Predicted change in Energy=-1.135545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833365 -0.069796 1.580884 2 1 0 -0.559759 -1.090884 1.858501 3 1 0 -0.212968 0.627630 2.140589 4 1 0 -1.874323 0.089830 1.846169 5 6 0 -0.604992 0.156102 0.116134 6 1 0 -0.779906 1.424335 -0.146254 7 6 0 0.848464 0.311179 -0.382059 8 6 0 1.888628 -0.613593 0.216590 9 1 0 1.878418 -0.512500 1.302741 10 1 0 2.867325 -0.270213 -0.121959 11 6 0 1.676977 -2.067599 -0.188376 12 1 0 1.698426 -2.180259 -1.272796 13 1 0 2.459742 -2.698133 0.230224 14 1 0 0.716757 -2.446982 0.161177 15 8 0 -1.272532 -0.662926 -0.766060 16 8 0 -2.602855 -0.907216 -0.323305 17 1 0 -3.103906 -0.492154 -1.033476 18 1 0 0.825592 0.221818 -1.473928 19 8 0 1.149145 1.644566 -0.012610 20 8 0 0.033586 2.374649 -0.424809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092956 0.000000 3 H 1.088377 1.775705 0.000000 4 H 1.086026 1.767008 1.770879 0.000000 5 C 1.499559 2.143097 2.115287 2.146769 0.000000 6 H 2.284358 3.223948 2.487129 2.635983 1.306851 7 C 2.612821 2.994826 2.755092 3.525276 1.544273 8 C 3.092936 2.986348 3.107911 4.160545 2.611639 9 H 2.761723 2.566730 2.525031 3.839425 2.832382 10 H 4.078596 4.042354 3.925996 5.146493 3.506482 11 C 3.663784 3.185383 4.032397 4.626620 3.200774 12 H 4.359760 4.011379 4.815481 5.257926 3.562786 13 H 4.424589 3.788393 4.674780 5.400754 4.189542 14 H 3.173241 2.519803 3.773022 3.998539 2.919776 15 O 2.460247 2.753092 3.352136 2.784338 1.376475 16 O 2.730989 2.994704 3.760064 2.496293 2.305473 17 H 3.488355 3.898038 4.436905 3.184798 2.826024 18 H 3.488417 3.840244 3.782595 4.281357 2.139903 19 O 3.067344 3.728820 2.743314 3.874742 2.304147 20 O 3.278677 4.192313 3.113540 3.744043 2.371151 6 7 8 9 10 6 H 0.000000 7 C 1.986532 0.000000 8 C 3.377259 1.515098 0.000000 9 H 3.594106 2.139579 1.090893 0.000000 10 H 4.021738 2.116947 1.091042 1.751116 0.000000 11 C 4.269854 2.526367 1.524115 2.163871 2.156834 12 H 4.517115 2.779049 2.169998 3.073630 2.517742 13 H 5.256596 3.468006 2.161404 2.503042 2.486957 14 H 4.161924 2.814232 2.176618 2.528802 3.073016 15 O 2.232375 2.365367 3.310735 3.772406 4.208028 16 O 2.964898 3.660539 4.533334 4.783474 5.510824 17 H 3.140234 4.085452 5.148088 5.502897 6.044478 18 H 2.405491 1.095759 2.164673 3.059012 2.497716 19 O 1.946176 1.415917 2.387184 2.629623 2.574971 20 O 1.281585 2.218956 3.575215 3.837117 3.888070 11 12 13 14 15 11 C 0.000000 12 H 1.090467 0.000000 13 H 1.088816 1.762630 0.000000 14 H 1.090019 1.758150 1.762339 0.000000 15 O 3.317594 3.374266 4.366293 2.828408 0.000000 16 O 4.436401 4.585105 5.398487 3.691263 1.423190 17 H 5.104221 5.096015 6.116982 4.454887 1.858657 18 H 2.760242 2.563644 3.755090 3.131758 2.384528 19 O 3.753620 4.064365 4.542650 4.118000 3.428808 20 O 4.742384 4.923207 5.661133 4.904919 3.324043 16 17 18 19 20 16 O 0.000000 17 H 0.963158 0.000000 18 H 3.788522 4.018048 0.000000 19 O 4.548145 4.867872 2.065030 0.000000 20 O 4.210910 4.293355 2.522421 1.395493 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807778 -0.021734 1.605397 2 1 0 -0.589537 -1.060637 1.865404 3 1 0 -0.136941 0.630771 2.161076 4 1 0 -1.832336 0.195153 1.892961 5 6 0 -0.594245 0.209479 0.139239 6 1 0 -0.699151 1.489099 -0.104537 7 6 0 0.856138 0.285591 -0.385524 8 6 0 1.851209 -0.706285 0.181519 9 1 0 1.867506 -0.618945 1.268788 10 1 0 2.841841 -0.416468 -0.172074 11 6 0 1.546739 -2.139980 -0.236502 12 1 0 1.541012 -2.239548 -1.322399 13 1 0 2.298815 -2.820714 0.159101 14 1 0 0.572638 -2.466961 0.127300 15 8 0 -1.325389 -0.557439 -0.739366 16 8 0 -2.659173 -0.729095 -0.273507 17 1 0 -3.148268 -0.276152 -0.968704 18 1 0 0.807404 0.211975 -1.477721 19 8 0 1.241698 1.594129 -0.006196 20 8 0 0.163444 2.393655 -0.387677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7231988 1.4072959 0.9662271 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8973537709 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.8848423310 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000791 -0.000441 0.001384 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.812609530 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000000249 0.000008065 0.000001337 2 1 -0.000004700 0.000004391 0.000003703 3 1 -0.000001782 0.000000394 -0.000000246 4 1 -0.000001605 -0.000001090 -0.000002935 5 6 -0.000013222 -0.000000316 -0.000010316 6 1 0.000001778 -0.000004097 0.000004949 7 6 0.000001404 0.000002043 0.000000472 8 6 0.000000333 -0.000002399 0.000001635 9 1 0.000008284 0.000008221 -0.000001111 10 1 -0.000000260 -0.000005715 -0.000006212 11 6 0.000001208 -0.000003697 0.000003622 12 1 0.000000230 0.000000283 0.000000237 13 1 0.000001699 0.000001337 -0.000000522 14 1 0.000004709 -0.000005050 -0.000000755 15 8 -0.000005294 -0.000006686 0.000002578 16 8 0.000003786 -0.000002438 -0.000007484 17 1 0.000001321 0.000002742 0.000001902 18 1 0.000005938 0.000008143 -0.000000875 19 8 -0.000006029 0.000001895 0.000009763 20 8 0.000001953 -0.000006027 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013222 RMS 0.000004500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026571 RMS 0.000006119 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08696 0.00190 0.00222 0.00281 0.00442 Eigenvalues --- 0.00523 0.00731 0.01263 0.02615 0.03028 Eigenvalues --- 0.03394 0.03628 0.03831 0.04286 0.04411 Eigenvalues --- 0.04481 0.04550 0.04901 0.06065 0.06950 Eigenvalues --- 0.07018 0.10342 0.10775 0.11222 0.12019 Eigenvalues --- 0.12103 0.12738 0.13837 0.14084 0.14622 Eigenvalues --- 0.15988 0.16988 0.17763 0.19112 0.20486 Eigenvalues --- 0.23506 0.25256 0.26738 0.27514 0.28042 Eigenvalues --- 0.28820 0.30507 0.32140 0.32367 0.32516 Eigenvalues --- 0.32672 0.32788 0.32913 0.33273 0.33678 Eigenvalues --- 0.33742 0.34242 0.44842 0.48823 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74035 0.59276 0.13968 -0.11099 0.07877 D5 D2 D8 A35 D24 1 -0.07607 -0.07215 -0.06843 0.06568 0.06369 RFO step: Lambda0=5.769543177D-11 Lambda=-1.68830596D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105962 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06539 0.00000 0.00000 -0.00002 -0.00002 2.06536 R2 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R3 2.05229 0.00000 0.00000 0.00000 0.00000 2.05230 R4 2.83376 0.00000 0.00000 0.00003 0.00003 2.83379 R5 2.46959 -0.00001 0.00000 -0.00001 -0.00001 2.46958 R6 2.91825 0.00002 0.00000 0.00002 0.00002 2.91828 R7 2.60116 0.00000 0.00000 -0.00003 -0.00003 2.60113 R8 2.42184 -0.00001 0.00000 0.00000 0.00000 2.42184 R9 2.86312 0.00001 0.00000 0.00004 0.00004 2.86316 R10 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R11 2.67570 0.00000 0.00000 0.00003 0.00003 2.67572 R12 2.06149 0.00000 0.00000 0.00001 0.00001 2.06150 R13 2.06177 0.00000 0.00000 0.00001 0.00001 2.06178 R14 2.88016 0.00001 0.00000 0.00003 0.00003 2.88019 R15 2.06068 0.00000 0.00000 0.00001 0.00001 2.06069 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 R17 2.05984 0.00000 0.00000 -0.00003 -0.00003 2.05981 R18 2.68944 -0.00001 0.00000 -0.00007 -0.00007 2.68937 R19 1.82010 0.00000 0.00000 0.00000 0.00000 1.82011 R20 2.63710 0.00000 0.00000 -0.00002 -0.00002 2.63708 A1 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90215 A2 1.89148 0.00000 0.00000 -0.00005 -0.00005 1.89143 A3 1.92914 0.00001 0.00000 0.00017 0.00017 1.92931 A4 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A5 1.89545 0.00000 0.00000 -0.00005 -0.00005 1.89540 A6 1.94167 -0.00001 0.00000 -0.00006 -0.00006 1.94162 A7 1.89856 -0.00001 0.00000 -0.00051 -0.00051 1.89805 A8 2.06415 0.00001 0.00000 0.00002 0.00002 2.06417 A9 2.05165 0.00000 0.00000 0.00016 0.00016 2.05181 A10 1.53454 0.00000 0.00000 -0.00008 -0.00008 1.53445 A11 1.96475 0.00000 0.00000 0.00024 0.00024 1.96499 A12 1.88539 -0.00001 0.00000 0.00011 0.00011 1.88550 A13 2.31622 0.00000 0.00000 -0.00002 -0.00002 2.31620 A14 2.04586 0.00003 0.00000 0.00030 0.00030 2.04616 A15 1.86881 -0.00001 0.00000 0.00005 0.00005 1.86886 A16 1.78264 -0.00001 0.00000 -0.00015 -0.00015 1.78248 A17 1.93721 -0.00001 0.00000 -0.00006 -0.00006 1.93716 A18 1.90277 -0.00001 0.00000 -0.00004 -0.00004 1.90272 A19 1.91902 0.00000 0.00000 -0.00011 -0.00011 1.91891 A20 1.90754 0.00000 0.00000 -0.00002 -0.00002 1.90752 A21 1.87668 -0.00001 0.00000 -0.00013 -0.00013 1.87654 A22 1.96272 0.00002 0.00000 0.00023 0.00023 1.96296 A23 1.86312 0.00000 0.00000 0.00000 0.00000 1.86312 A24 1.93014 0.00000 0.00000 0.00017 0.00017 1.93031 A25 1.92023 -0.00001 0.00000 -0.00027 -0.00027 1.91996 A26 1.93913 0.00000 0.00000 -0.00003 -0.00003 1.93910 A27 1.92888 0.00000 0.00000 -0.00009 -0.00009 1.92879 A28 1.94891 0.00001 0.00000 0.00021 0.00021 1.94911 A29 1.88426 0.00000 0.00000 -0.00003 -0.00003 1.88423 A30 1.87578 0.00000 0.00000 -0.00003 -0.00003 1.87575 A31 1.88437 0.00000 0.00000 -0.00002 -0.00002 1.88435 A32 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A33 1.75475 0.00000 0.00000 0.00006 0.00006 1.75481 A34 1.81919 0.00000 0.00000 -0.00008 -0.00008 1.81911 A35 1.62611 0.00000 0.00000 -0.00003 -0.00003 1.62608 D1 -3.00392 0.00000 0.00000 0.00049 0.00049 -3.00343 D2 -1.29331 0.00000 0.00000 0.00010 0.00010 -1.29321 D3 1.02088 0.00000 0.00000 0.00049 0.00049 1.02137 D4 -0.91805 0.00000 0.00000 0.00054 0.00054 -0.91750 D5 0.79256 0.00000 0.00000 0.00015 0.00015 0.79271 D6 3.10675 0.00000 0.00000 0.00055 0.00055 3.10730 D7 1.17701 0.00000 0.00000 0.00048 0.00048 1.17749 D8 2.88762 0.00000 0.00000 0.00009 0.00009 2.88771 D9 -1.08137 0.00000 0.00000 0.00048 0.00048 -1.08089 D10 1.86589 0.00000 0.00000 -0.00068 -0.00068 1.86520 D11 -0.21494 0.00000 0.00000 -0.00060 -0.00060 -0.21554 D12 -2.11173 0.00000 0.00000 -0.00070 -0.00070 -2.11243 D13 0.71781 0.00001 0.00000 0.00109 0.00109 0.71890 D14 2.90667 0.00001 0.00000 0.00127 0.00127 2.90794 D15 -1.35991 0.00001 0.00000 0.00110 0.00110 -1.35881 D16 2.64217 0.00000 0.00000 0.00047 0.00047 2.64264 D17 -1.45215 0.00000 0.00000 0.00065 0.00065 -1.45151 D18 0.56445 0.00000 0.00000 0.00047 0.00047 0.56493 D19 -1.66728 0.00000 0.00000 0.00070 0.00070 -1.66658 D20 0.52158 0.00000 0.00000 0.00088 0.00088 0.52246 D21 2.53818 0.00000 0.00000 0.00071 0.00071 2.53889 D22 0.69413 -0.00001 0.00000 0.00011 0.00011 0.69424 D23 -1.53284 0.00000 0.00000 0.00047 0.00047 -1.53237 D24 3.08543 0.00000 0.00000 0.00042 0.00042 3.08586 D25 -0.24643 0.00000 0.00000 0.00037 0.00037 -0.24606 D26 -0.97379 -0.00001 0.00000 -0.00209 -0.00209 -0.97588 D27 -2.98990 0.00000 0.00000 -0.00201 -0.00201 -2.99191 D28 1.17679 0.00000 0.00000 -0.00173 -0.00173 1.17506 D29 -3.12821 -0.00001 0.00000 -0.00234 -0.00234 -3.13055 D30 1.13886 -0.00001 0.00000 -0.00226 -0.00226 1.13661 D31 -0.97763 0.00000 0.00000 -0.00197 -0.00197 -0.97960 D32 1.03863 0.00000 0.00000 -0.00213 -0.00213 1.03650 D33 -0.97748 0.00000 0.00000 -0.00205 -0.00205 -0.97954 D34 -3.09397 0.00000 0.00000 -0.00177 -0.00177 -3.09574 D35 -0.80583 0.00001 0.00000 -0.00040 -0.00040 -0.80623 D36 -2.98193 -0.00002 0.00000 -0.00064 -0.00064 -2.98257 D37 1.17386 0.00000 0.00000 -0.00047 -0.00047 1.17339 D38 1.01638 0.00000 0.00000 -0.00089 -0.00089 1.01549 D39 3.10769 -0.00001 0.00000 -0.00101 -0.00101 3.10668 D40 -1.07760 0.00000 0.00000 -0.00097 -0.00097 -1.07856 D41 -3.12892 0.00000 0.00000 -0.00063 -0.00063 -3.12955 D42 -1.03761 0.00000 0.00000 -0.00075 -0.00075 -1.03836 D43 1.06029 0.00000 0.00000 -0.00070 -0.00070 1.05958 D44 -1.07503 0.00000 0.00000 -0.00069 -0.00069 -1.07572 D45 1.01629 0.00000 0.00000 -0.00081 -0.00081 1.01548 D46 3.11419 0.00000 0.00000 -0.00076 -0.00076 3.11342 D47 2.02528 -0.00001 0.00000 -0.00148 -0.00148 2.02380 D48 0.61594 0.00000 0.00000 0.00011 0.00011 0.61605 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004582 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-8.438638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833722 -0.069783 1.580719 2 1 0 -0.559719 -1.090593 1.858921 3 1 0 -0.213902 0.628205 2.140360 4 1 0 -1.874867 0.089401 1.845550 5 6 0 -0.604980 0.155772 0.115957 6 1 0 -0.780025 1.424044 -0.146145 7 6 0 0.848570 0.311332 -0.381852 8 6 0 1.889026 -0.613606 0.216077 9 1 0 1.880247 -0.511777 1.302176 10 1 0 2.867413 -0.270806 -0.123963 11 6 0 1.676672 -2.067806 -0.187883 12 1 0 1.696094 -2.180886 -1.272301 13 1 0 2.460358 -2.698035 0.229453 14 1 0 0.717217 -2.447296 0.163601 15 8 0 -1.272150 -0.663384 -0.766369 16 8 0 -2.602641 -0.907598 -0.324199 17 1 0 -3.103405 -0.491452 -1.033940 18 1 0 0.825937 0.222954 -1.473805 19 8 0 1.148877 1.644507 -0.011285 20 8 0 0.033457 2.374660 -0.423696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092944 0.000000 3 H 1.088376 1.775686 0.000000 4 H 1.086028 1.766969 1.770883 0.000000 5 C 1.499575 2.143222 2.115264 2.146744 0.000000 6 H 2.283957 3.223697 2.486354 2.635678 1.306848 7 C 2.612860 2.994951 2.755142 3.525292 1.544286 8 C 3.093760 2.987106 3.109223 4.161285 2.611902 9 H 2.763797 2.568740 2.527365 3.841555 2.833565 10 H 4.079798 4.043404 3.928089 5.147616 3.506714 11 C 3.663622 3.185246 4.032798 4.626210 3.200399 12 H 4.358491 4.010235 4.815115 5.256135 3.561204 13 H 4.425448 3.789446 4.676228 5.401457 4.189677 14 H 3.172728 2.518992 3.772700 3.997835 2.920007 15 O 2.460366 2.753582 3.352188 2.784254 1.376457 16 O 2.731249 2.995502 3.760161 2.496292 2.305460 17 H 3.487937 3.898455 4.436106 3.184047 2.825472 18 H 3.488592 3.840899 3.782549 4.281389 2.139948 19 O 3.066589 3.727968 2.742192 3.874174 2.304026 20 O 3.277953 4.191679 3.112182 3.743472 2.371136 6 7 8 9 10 6 H 0.000000 7 C 1.986456 0.000000 8 C 3.377434 1.515117 0.000000 9 H 3.594730 2.139583 1.090898 0.000000 10 H 4.022041 2.116866 1.091046 1.751125 0.000000 11 C 4.269674 2.526593 1.524130 2.164011 2.156654 12 H 4.516073 2.778911 2.169990 3.073722 2.517751 13 H 5.256681 3.468118 2.161352 2.503395 2.486370 14 H 4.162326 2.815103 2.176766 2.528878 3.072970 15 O 2.232537 2.365456 3.310697 3.773522 4.207468 16 O 2.964825 3.660598 4.533586 4.785191 5.510635 17 H 3.139331 4.085069 5.147993 5.504056 6.043791 18 H 2.405081 1.095757 2.164646 3.058998 2.496697 19 O 1.946139 1.415931 2.387172 2.628621 2.575750 20 O 1.281584 2.218892 3.575218 3.836768 3.888398 11 12 13 14 15 11 C 0.000000 12 H 1.090471 0.000000 13 H 1.088817 1.762614 0.000000 14 H 1.090004 1.758121 1.762313 0.000000 15 O 3.317016 3.371833 4.366129 2.829270 0.000000 16 O 4.435897 4.582498 5.398718 3.691893 1.423152 17 H 5.103904 5.093741 6.117240 4.456073 1.858668 18 H 2.761327 2.564415 3.755608 3.134191 2.384960 19 O 3.753801 4.064879 4.542644 4.118225 3.428978 20 O 4.742496 4.923159 5.661156 4.905477 3.324417 16 17 18 19 20 16 O 0.000000 17 H 0.963159 0.000000 18 H 3.788785 4.017908 0.000000 19 O 4.548082 4.867242 2.064962 0.000000 20 O 4.210954 4.292656 2.522021 1.395481 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807733 -0.020701 1.605350 2 1 0 -0.589158 -1.059266 1.866374 3 1 0 -0.137199 0.632563 2.160502 4 1 0 -1.832405 0.196054 1.892619 5 6 0 -0.594193 0.209421 0.139005 6 1 0 -0.699091 1.488984 -0.105062 7 6 0 0.856196 0.285535 -0.385779 8 6 0 1.851531 -0.706397 0.180752 9 1 0 1.869591 -0.617892 1.267904 10 1 0 2.841744 -0.417440 -0.174724 11 6 0 1.546042 -2.140408 -0.235493 12 1 0 1.537973 -2.240790 -1.321304 13 1 0 2.299030 -2.820803 0.158961 14 1 0 0.572779 -2.467246 0.130628 15 8 0 -1.325320 -0.557951 -0.739189 16 8 0 -2.659184 -0.729091 -0.273487 17 1 0 -3.148030 -0.275344 -0.968338 18 1 0 0.807467 0.212376 -1.478005 19 8 0 1.241689 1.593992 -0.006048 20 8 0 0.163595 2.393563 -0.387846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7231638 1.4074045 0.9662121 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8973048717 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.8847934221 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 -0.000035 0.000049 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.812609550 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000001081 -0.000002459 -0.000000546 2 1 0.000002153 -0.000004537 -0.000003836 3 1 0.000001900 -0.000001951 -0.000000537 4 1 -0.000000504 0.000000986 -0.000002230 5 6 0.000004409 0.000005883 0.000007608 6 1 -0.000003599 -0.000000573 -0.000008403 7 6 0.000002183 0.000002313 0.000000266 8 6 0.000000250 0.000001685 -0.000001642 9 1 -0.000008183 -0.000005457 0.000001753 10 1 0.000000402 0.000006084 0.000007602 11 6 0.000001567 0.000003151 -0.000002718 12 1 0.000000704 0.000000456 0.000001013 13 1 0.000000383 0.000000488 0.000001007 14 1 -0.000004050 0.000004257 0.000003114 15 8 0.000014595 -0.000001239 -0.000001668 16 8 -0.000009946 -0.000005894 0.000002379 17 1 -0.000001353 0.000001293 -0.000000728 18 1 -0.000004779 -0.000005042 0.000000597 19 8 0.000006578 -0.000002848 -0.000004209 20 8 -0.000003792 0.000003404 0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014595 RMS 0.000004165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020311 RMS 0.000004921 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08715 0.00185 0.00228 0.00350 0.00411 Eigenvalues --- 0.00530 0.00728 0.01269 0.02618 0.03030 Eigenvalues --- 0.03399 0.03630 0.03831 0.04286 0.04412 Eigenvalues --- 0.04480 0.04550 0.04903 0.06065 0.06950 Eigenvalues --- 0.07019 0.10347 0.10778 0.11223 0.12019 Eigenvalues --- 0.12102 0.12744 0.13839 0.14088 0.14630 Eigenvalues --- 0.15989 0.16996 0.17772 0.19114 0.20495 Eigenvalues --- 0.23511 0.25260 0.26744 0.27517 0.28059 Eigenvalues --- 0.28824 0.30508 0.32153 0.32367 0.32523 Eigenvalues --- 0.32676 0.32789 0.32913 0.33273 0.33678 Eigenvalues --- 0.33743 0.34242 0.44864 0.48822 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.74043 -0.59250 -0.13940 0.11103 -0.07885 D5 D2 D8 A35 D24 1 0.07611 0.07234 0.06860 -0.06576 -0.06410 RFO step: Lambda0=9.593020822D-14 Lambda=-4.75109378D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040367 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06536 0.00000 0.00000 0.00001 0.00001 2.06538 R2 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R3 2.05230 0.00000 0.00000 0.00000 0.00000 2.05229 R4 2.83379 -0.00001 0.00000 -0.00002 -0.00002 2.83377 R5 2.46958 0.00000 0.00000 0.00003 0.00003 2.46961 R6 2.91828 -0.00001 0.00000 -0.00001 -0.00001 2.91827 R7 2.60113 0.00000 0.00000 0.00002 0.00002 2.60114 R8 2.42184 0.00000 0.00000 -0.00002 -0.00002 2.42182 R9 2.86316 -0.00001 0.00000 -0.00002 -0.00002 2.86314 R10 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R11 2.67572 0.00000 0.00000 -0.00002 -0.00002 2.67570 R12 2.06150 0.00000 0.00000 0.00000 0.00000 2.06149 R13 2.06178 0.00000 0.00000 0.00000 0.00000 2.06177 R14 2.88019 -0.00001 0.00000 -0.00001 -0.00001 2.88018 R15 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R16 2.05757 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05981 0.00000 0.00000 0.00001 0.00001 2.05982 R18 2.68937 0.00001 0.00000 0.00004 0.00004 2.68940 R19 1.82011 0.00000 0.00000 0.00001 0.00001 1.82011 R20 2.63708 0.00000 0.00000 0.00002 0.00002 2.63709 A1 1.90215 0.00000 0.00000 0.00001 0.00001 1.90217 A2 1.89143 0.00000 0.00000 0.00002 0.00002 1.89145 A3 1.92931 -0.00001 0.00000 -0.00009 -0.00009 1.92922 A4 1.90346 0.00000 0.00000 0.00001 0.00001 1.90348 A5 1.89540 0.00000 0.00000 0.00002 0.00002 1.89542 A6 1.94162 0.00000 0.00000 0.00002 0.00002 1.94164 A7 1.89805 0.00001 0.00000 0.00020 0.00020 1.89826 A8 2.06417 -0.00001 0.00000 -0.00004 -0.00004 2.06413 A9 2.05181 0.00000 0.00000 -0.00006 -0.00006 2.05175 A10 1.53445 0.00000 0.00000 0.00001 0.00001 1.53446 A11 1.96499 0.00000 0.00000 -0.00007 -0.00007 1.96493 A12 1.88550 0.00000 0.00000 -0.00002 -0.00002 1.88548 A13 2.31620 0.00000 0.00000 0.00001 0.00001 2.31621 A14 2.04616 -0.00002 0.00000 -0.00015 -0.00015 2.04601 A15 1.86886 0.00000 0.00000 -0.00001 -0.00001 1.86885 A16 1.78248 0.00001 0.00000 0.00005 0.00005 1.78254 A17 1.93716 0.00001 0.00000 0.00004 0.00004 1.93719 A18 1.90272 0.00001 0.00000 0.00004 0.00004 1.90276 A19 1.91891 0.00000 0.00000 0.00005 0.00005 1.91896 A20 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A21 1.87654 0.00000 0.00000 0.00007 0.00007 1.87661 A22 1.96296 -0.00001 0.00000 -0.00011 -0.00011 1.96285 A23 1.86312 0.00000 0.00000 0.00000 0.00000 1.86313 A24 1.93031 0.00000 0.00000 -0.00008 -0.00008 1.93022 A25 1.91996 0.00001 0.00000 0.00013 0.00013 1.92009 A26 1.93910 0.00000 0.00000 0.00002 0.00002 1.93912 A27 1.92879 0.00000 0.00000 0.00004 0.00004 1.92882 A28 1.94911 -0.00001 0.00000 -0.00010 -0.00010 1.94901 A29 1.88423 0.00000 0.00000 0.00002 0.00002 1.88424 A30 1.87575 0.00000 0.00000 0.00001 0.00001 1.87576 A31 1.88435 0.00000 0.00000 0.00002 0.00002 1.88436 A32 1.93489 0.00000 0.00000 0.00000 0.00000 1.93490 A33 1.75481 0.00000 0.00000 0.00003 0.00003 1.75484 A34 1.81911 0.00000 0.00000 0.00002 0.00002 1.81914 A35 1.62608 0.00000 0.00000 0.00002 0.00002 1.62610 D1 -3.00343 0.00000 0.00000 -0.00038 -0.00038 -3.00381 D2 -1.29321 0.00000 0.00000 -0.00027 -0.00027 -1.29348 D3 1.02137 0.00000 0.00000 -0.00043 -0.00043 1.02095 D4 -0.91750 0.00000 0.00000 -0.00040 -0.00040 -0.91791 D5 0.79271 0.00000 0.00000 -0.00029 -0.00029 0.79242 D6 3.10730 0.00000 0.00000 -0.00045 -0.00045 3.10685 D7 1.17749 0.00000 0.00000 -0.00036 -0.00036 1.17713 D8 2.88771 0.00000 0.00000 -0.00024 -0.00024 2.88747 D9 -1.08089 0.00000 0.00000 -0.00040 -0.00040 -1.08130 D10 1.86520 -0.00001 0.00000 0.00005 0.00005 1.86526 D11 -0.21554 0.00000 0.00000 0.00006 0.00006 -0.21548 D12 -2.11243 0.00000 0.00000 0.00009 0.00009 -2.11234 D13 0.71890 0.00000 0.00000 -0.00032 -0.00032 0.71858 D14 2.90794 -0.00001 0.00000 -0.00039 -0.00039 2.90755 D15 -1.35881 0.00000 0.00000 -0.00032 -0.00032 -1.35913 D16 2.64264 0.00000 0.00000 -0.00008 -0.00008 2.64256 D17 -1.45151 0.00000 0.00000 -0.00016 -0.00016 -1.45166 D18 0.56493 0.00000 0.00000 -0.00009 -0.00009 0.56484 D19 -1.66658 0.00000 0.00000 -0.00016 -0.00016 -1.66673 D20 0.52246 0.00000 0.00000 -0.00023 -0.00023 0.52223 D21 2.53889 0.00000 0.00000 -0.00016 -0.00016 2.53873 D22 0.69424 0.00000 0.00000 0.00001 0.00001 0.69425 D23 -1.53237 0.00000 0.00000 -0.00017 -0.00017 -1.53254 D24 3.08586 0.00000 0.00000 -0.00014 -0.00014 3.08571 D25 -0.24606 0.00000 0.00000 0.00001 0.00001 -0.24604 D26 -0.97588 0.00000 0.00000 0.00079 0.00079 -0.97509 D27 -2.99191 0.00000 0.00000 0.00075 0.00075 -2.99116 D28 1.17506 0.00000 0.00000 0.00061 0.00061 1.17567 D29 -3.13055 0.00001 0.00000 0.00090 0.00090 -3.12965 D30 1.13661 0.00001 0.00000 0.00086 0.00086 1.13746 D31 -0.97960 0.00000 0.00000 0.00071 0.00071 -0.97889 D32 1.03650 0.00000 0.00000 0.00079 0.00079 1.03729 D33 -0.97954 0.00000 0.00000 0.00075 0.00075 -0.97879 D34 -3.09574 0.00000 0.00000 0.00061 0.00061 -3.09514 D35 -0.80623 0.00000 0.00000 0.00012 0.00012 -0.80612 D36 -2.98257 0.00001 0.00000 0.00024 0.00024 -2.98233 D37 1.17339 0.00000 0.00000 0.00014 0.00014 1.17353 D38 1.01549 0.00000 0.00000 0.00012 0.00012 1.01561 D39 3.10668 0.00000 0.00000 0.00018 0.00018 3.10686 D40 -1.07856 0.00000 0.00000 0.00016 0.00016 -1.07840 D41 -3.12955 0.00000 0.00000 -0.00002 -0.00002 -3.12957 D42 -1.03836 0.00000 0.00000 0.00004 0.00004 -1.03831 D43 1.05958 0.00000 0.00000 0.00002 0.00002 1.05961 D44 -1.07572 0.00000 0.00000 0.00002 0.00002 -1.07570 D45 1.01548 0.00000 0.00000 0.00008 0.00008 1.01556 D46 3.11342 0.00000 0.00000 0.00006 0.00006 3.11348 D47 2.02380 0.00000 0.00000 -0.00067 -0.00067 2.02313 D48 0.61605 0.00000 0.00000 -0.00008 -0.00008 0.61597 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-2.375542D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.086 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4996 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3068 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5443 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3765 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2816 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5151 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0958 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4159 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R13 R(8,10) 1.091 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5241 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0905 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R17 R(11,14) 1.09 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4232 -DE/DX = 0.0 ! ! R19 R(16,17) 0.9632 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9853 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3711 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5411 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0604 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.5983 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.2464 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.7504 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.2682 -DE/DX = 0.0 ! ! A9 A(1,5,15) 117.5603 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.9176 -DE/DX = 0.0 ! ! A11 A(6,5,15) 112.5859 -DE/DX = 0.0 ! ! A12 A(7,5,15) 108.0313 -DE/DX = 0.0 ! ! A13 A(5,6,20) 132.7085 -DE/DX = 0.0 ! ! A14 A(5,7,8) 117.2361 -DE/DX = 0.0 ! ! A15 A(5,7,18) 107.0778 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.1288 -DE/DX = 0.0 ! ! A17 A(8,7,18) 110.9908 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.0179 -DE/DX = 0.0 ! ! A19 A(18,7,19) 109.9455 -DE/DX = 0.0 ! ! A20 A(7,8,9) 109.2928 -DE/DX = 0.0 ! ! A21 A(7,8,10) 107.518 -DE/DX = 0.0 ! ! A22 A(7,8,11) 112.4693 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.7491 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.5985 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.0058 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.1021 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.5112 -DE/DX = 0.0 ! ! A28 A(8,11,14) 111.6759 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.9582 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.4724 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9651 -DE/DX = 0.0 ! ! A32 A(5,15,16) 110.8612 -DE/DX = 0.0 ! ! A33 A(15,16,17) 100.543 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.2276 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.1673 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -172.0836 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -74.0954 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 58.5204 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -52.569 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 45.4192 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) 178.035 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 67.4654 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 165.4537 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -61.9305 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 106.8683 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -12.3494 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -121.0333 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 41.19 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 166.6127 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -77.8542 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 151.4122 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -83.1651 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 32.3679 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -95.4879 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) 29.9348 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 145.4678 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) 39.7771 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) -87.7985 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) 176.8065 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -14.0979 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) -55.9139 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -171.424 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) 67.3262 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) -179.3672 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 65.1227 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) -56.1271 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 59.3868 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) -56.1233 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -177.3731 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -46.1937 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -170.8887 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 67.2302 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 58.183 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) 177.9997 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -61.7972 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.3101 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -59.4934 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 60.7097 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.6339 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 58.1827 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.3859 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) 115.9552 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) 35.2971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833722 -0.069783 1.580719 2 1 0 -0.559719 -1.090593 1.858921 3 1 0 -0.213902 0.628205 2.140360 4 1 0 -1.874867 0.089401 1.845550 5 6 0 -0.604980 0.155772 0.115957 6 1 0 -0.780025 1.424044 -0.146145 7 6 0 0.848570 0.311332 -0.381852 8 6 0 1.889026 -0.613606 0.216077 9 1 0 1.880247 -0.511777 1.302176 10 1 0 2.867413 -0.270806 -0.123963 11 6 0 1.676672 -2.067806 -0.187883 12 1 0 1.696094 -2.180886 -1.272301 13 1 0 2.460358 -2.698035 0.229453 14 1 0 0.717217 -2.447296 0.163601 15 8 0 -1.272150 -0.663384 -0.766369 16 8 0 -2.602641 -0.907598 -0.324199 17 1 0 -3.103405 -0.491452 -1.033940 18 1 0 0.825937 0.222954 -1.473805 19 8 0 1.148877 1.644507 -0.011285 20 8 0 0.033457 2.374660 -0.423696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092944 0.000000 3 H 1.088376 1.775686 0.000000 4 H 1.086028 1.766969 1.770883 0.000000 5 C 1.499575 2.143222 2.115264 2.146744 0.000000 6 H 2.283957 3.223697 2.486354 2.635678 1.306848 7 C 2.612860 2.994951 2.755142 3.525292 1.544286 8 C 3.093760 2.987106 3.109223 4.161285 2.611902 9 H 2.763797 2.568740 2.527365 3.841555 2.833565 10 H 4.079798 4.043404 3.928089 5.147616 3.506714 11 C 3.663622 3.185246 4.032798 4.626210 3.200399 12 H 4.358491 4.010235 4.815115 5.256135 3.561204 13 H 4.425448 3.789446 4.676228 5.401457 4.189677 14 H 3.172728 2.518992 3.772700 3.997835 2.920007 15 O 2.460366 2.753582 3.352188 2.784254 1.376457 16 O 2.731249 2.995502 3.760161 2.496292 2.305460 17 H 3.487937 3.898455 4.436106 3.184047 2.825472 18 H 3.488592 3.840899 3.782549 4.281389 2.139948 19 O 3.066589 3.727968 2.742192 3.874174 2.304026 20 O 3.277953 4.191679 3.112182 3.743472 2.371136 6 7 8 9 10 6 H 0.000000 7 C 1.986456 0.000000 8 C 3.377434 1.515117 0.000000 9 H 3.594730 2.139583 1.090898 0.000000 10 H 4.022041 2.116866 1.091046 1.751125 0.000000 11 C 4.269674 2.526593 1.524130 2.164011 2.156654 12 H 4.516073 2.778911 2.169990 3.073722 2.517751 13 H 5.256681 3.468118 2.161352 2.503395 2.486370 14 H 4.162326 2.815103 2.176766 2.528878 3.072970 15 O 2.232537 2.365456 3.310697 3.773522 4.207468 16 O 2.964825 3.660598 4.533586 4.785191 5.510635 17 H 3.139331 4.085069 5.147993 5.504056 6.043791 18 H 2.405081 1.095757 2.164646 3.058998 2.496697 19 O 1.946139 1.415931 2.387172 2.628621 2.575750 20 O 1.281584 2.218892 3.575218 3.836768 3.888398 11 12 13 14 15 11 C 0.000000 12 H 1.090471 0.000000 13 H 1.088817 1.762614 0.000000 14 H 1.090004 1.758121 1.762313 0.000000 15 O 3.317016 3.371833 4.366129 2.829270 0.000000 16 O 4.435897 4.582498 5.398718 3.691893 1.423152 17 H 5.103904 5.093741 6.117240 4.456073 1.858668 18 H 2.761327 2.564415 3.755608 3.134191 2.384960 19 O 3.753801 4.064879 4.542644 4.118225 3.428978 20 O 4.742496 4.923159 5.661156 4.905477 3.324417 16 17 18 19 20 16 O 0.000000 17 H 0.963159 0.000000 18 H 3.788785 4.017908 0.000000 19 O 4.548082 4.867242 2.064962 0.000000 20 O 4.210954 4.292656 2.522021 1.395481 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807733 -0.020701 1.605350 2 1 0 -0.589158 -1.059266 1.866374 3 1 0 -0.137199 0.632563 2.160502 4 1 0 -1.832405 0.196054 1.892619 5 6 0 -0.594193 0.209421 0.139005 6 1 0 -0.699091 1.488984 -0.105062 7 6 0 0.856196 0.285535 -0.385779 8 6 0 1.851531 -0.706397 0.180752 9 1 0 1.869591 -0.617892 1.267904 10 1 0 2.841744 -0.417440 -0.174724 11 6 0 1.546042 -2.140408 -0.235493 12 1 0 1.537973 -2.240790 -1.321304 13 1 0 2.299030 -2.820803 0.158961 14 1 0 0.572779 -2.467246 0.130628 15 8 0 -1.325320 -0.557951 -0.739189 16 8 0 -2.659184 -0.729091 -0.273487 17 1 0 -3.148030 -0.275344 -0.968338 18 1 0 0.807467 0.212376 -1.478005 19 8 0 1.241689 1.593992 -0.006048 20 8 0 0.163595 2.393563 -0.387846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7231638 1.4074045 0.9662121 ********************************************************************** 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 -- -19.35834 -19.33879 -19.31649 -19.30347 -10.37524 Alpha occ. eigenvalues -- -10.35705 -10.29744 -10.29539 -10.28527 -1.27802 Alpha occ. eigenvalues -- -1.24477 -1.06266 -0.98457 -0.89645 -0.86663 Alpha occ. eigenvalues -- -0.79678 -0.73730 -0.67545 -0.65651 -0.63527 Alpha occ. eigenvalues -- -0.61486 -0.57564 -0.56191 -0.54279 -0.53116 Alpha occ. eigenvalues -- -0.50975 -0.50320 -0.48459 -0.48105 -0.46283 Alpha occ. eigenvalues -- -0.46035 -0.43355 -0.42804 -0.42072 -0.40251 Alpha occ. eigenvalues -- -0.33721 -0.31015 Alpha virt. eigenvalues -- 0.02553 0.03226 0.03776 0.04492 0.05069 Alpha virt. eigenvalues -- 0.05555 0.05879 0.06277 0.06861 0.07985 Alpha virt. eigenvalues -- 0.08008 0.08266 0.09776 0.10878 0.11328 Alpha virt. eigenvalues -- 0.11580 0.11896 0.12339 0.12617 0.12812 Alpha virt. eigenvalues -- 0.13301 0.13986 0.14561 0.14874 0.15196 Alpha virt. eigenvalues -- 0.15498 0.15935 0.16326 0.16941 0.17336 Alpha virt. eigenvalues -- 0.18180 0.18572 0.19314 0.19701 0.20239 Alpha virt. eigenvalues -- 0.20368 0.20560 0.22663 0.23137 0.23594 Alpha virt. eigenvalues -- 0.24042 0.24157 0.24861 0.25457 0.25922 Alpha virt. eigenvalues -- 0.26046 0.26803 0.27034 0.27900 0.27984 Alpha virt. eigenvalues -- 0.28682 0.29057 0.29262 0.29659 0.30374 Alpha virt. eigenvalues -- 0.30806 0.31445 0.32327 0.33042 0.33405 Alpha virt. eigenvalues -- 0.33541 0.34617 0.34815 0.35269 0.36036 Alpha virt. eigenvalues -- 0.36452 0.36820 0.37872 0.38035 0.38445 Alpha virt. eigenvalues -- 0.38748 0.39021 0.39246 0.39554 0.40187 Alpha virt. eigenvalues -- 0.40466 0.41295 0.41761 0.41926 0.42485 Alpha virt. eigenvalues -- 0.42877 0.43460 0.44175 0.44845 0.44970 Alpha virt. eigenvalues -- 0.45637 0.45985 0.46545 0.47078 0.47586 Alpha virt. eigenvalues -- 0.48130 0.48726 0.48923 0.49925 0.50986 Alpha virt. eigenvalues -- 0.51118 0.51583 0.52122 0.52872 0.53335 Alpha virt. eigenvalues -- 0.54017 0.54739 0.55224 0.55607 0.55791 Alpha virt. eigenvalues -- 0.56394 0.57285 0.58194 0.58583 0.59203 Alpha virt. eigenvalues -- 0.60070 0.60336 0.60593 0.61838 0.62595 Alpha virt. eigenvalues -- 0.63460 0.63779 0.64760 0.65113 0.65692 Alpha virt. eigenvalues -- 0.66524 0.66898 0.67236 0.68284 0.68597 Alpha virt. eigenvalues -- 0.70456 0.71386 0.71812 0.72467 0.73442 Alpha virt. eigenvalues -- 0.73994 0.75049 0.75327 0.76240 0.76917 Alpha virt. eigenvalues -- 0.77089 0.77835 0.78450 0.78705 0.79636 Alpha virt. eigenvalues -- 0.80907 0.81758 0.81891 0.82753 0.83132 Alpha virt. eigenvalues -- 0.83797 0.84253 0.85089 0.86028 0.86633 Alpha virt. eigenvalues -- 0.87256 0.87560 0.87983 0.89287 0.89756 Alpha virt. eigenvalues -- 0.90402 0.90834 0.91331 0.91588 0.92373 Alpha virt. eigenvalues -- 0.93025 0.93498 0.95204 0.95602 0.95625 Alpha virt. eigenvalues -- 0.96304 0.97293 0.97300 0.97514 0.98423 Alpha virt. eigenvalues -- 0.99725 1.00108 1.01227 1.01869 1.02261 Alpha virt. eigenvalues -- 1.02644 1.03314 1.03869 1.04510 1.05315 Alpha virt. eigenvalues -- 1.06155 1.06892 1.07458 1.07994 1.09382 Alpha virt. eigenvalues -- 1.09641 1.10606 1.10856 1.11684 1.12313 Alpha virt. eigenvalues -- 1.12985 1.13330 1.14592 1.14784 1.15717 Alpha virt. eigenvalues -- 1.15974 1.16852 1.17742 1.18542 1.19729 Alpha virt. eigenvalues -- 1.20224 1.20335 1.20727 1.21729 1.22419 Alpha virt. eigenvalues -- 1.23661 1.23990 1.24429 1.25634 1.26115 Alpha virt. eigenvalues -- 1.27096 1.29165 1.29954 1.30464 1.31437 Alpha virt. eigenvalues -- 1.31798 1.32406 1.33517 1.34301 1.35269 Alpha virt. eigenvalues -- 1.35816 1.37694 1.38274 1.39239 1.40395 Alpha virt. eigenvalues -- 1.41073 1.41744 1.41895 1.43392 1.43907 Alpha virt. eigenvalues -- 1.44258 1.44456 1.46109 1.47166 1.47369 Alpha virt. eigenvalues -- 1.48372 1.49089 1.49619 1.50211 1.51071 Alpha virt. eigenvalues -- 1.51641 1.52093 1.52837 1.53305 1.54448 Alpha virt. eigenvalues -- 1.54723 1.55681 1.56820 1.57781 1.58629 Alpha virt. eigenvalues -- 1.59043 1.60257 1.61489 1.61632 1.62046 Alpha virt. eigenvalues -- 1.62927 1.63555 1.64076 1.64559 1.65306 Alpha virt. eigenvalues -- 1.66486 1.67316 1.67700 1.68738 1.69490 Alpha virt. eigenvalues -- 1.70044 1.71552 1.71978 1.72396 1.73088 Alpha virt. eigenvalues -- 1.73708 1.75563 1.76443 1.77674 1.77957 Alpha virt. eigenvalues -- 1.78283 1.79594 1.79854 1.81660 1.82370 Alpha virt. eigenvalues -- 1.83408 1.84007 1.84805 1.86041 1.86077 Alpha virt. eigenvalues -- 1.87454 1.88161 1.89130 1.89396 1.91073 Alpha virt. eigenvalues -- 1.91328 1.93034 1.93414 1.93836 1.95207 Alpha virt. eigenvalues -- 1.96039 1.97223 1.99203 2.00236 2.00771 Alpha virt. eigenvalues -- 2.01974 2.03138 2.03479 2.05426 2.06677 Alpha virt. eigenvalues -- 2.08318 2.08708 2.10224 2.11485 2.13870 Alpha virt. eigenvalues -- 2.14202 2.14962 2.15455 2.16861 2.17678 Alpha virt. eigenvalues -- 2.18439 2.19029 2.21661 2.21895 2.22454 Alpha virt. eigenvalues -- 2.22906 2.25032 2.25245 2.25864 2.27830 Alpha virt. eigenvalues -- 2.28545 2.31222 2.31371 2.32383 2.32535 Alpha virt. eigenvalues -- 2.34042 2.34597 2.35932 2.37373 2.38715 Alpha virt. eigenvalues -- 2.39627 2.40820 2.42216 2.42563 2.44715 Alpha virt. eigenvalues -- 2.46347 2.48285 2.48765 2.49731 2.51824 Alpha virt. eigenvalues -- 2.53862 2.55806 2.56626 2.57369 2.59140 Alpha virt. eigenvalues -- 2.60861 2.63563 2.64502 2.66027 2.67599 Alpha virt. eigenvalues -- 2.69206 2.71387 2.72941 2.74082 2.75241 Alpha virt. eigenvalues -- 2.77771 2.79968 2.81706 2.82577 2.83221 Alpha virt. eigenvalues -- 2.87086 2.88025 2.89480 2.92206 2.93881 Alpha virt. eigenvalues -- 2.94863 2.97006 2.99212 3.01778 3.03234 Alpha virt. eigenvalues -- 3.05938 3.06437 3.10022 3.11297 3.14281 Alpha virt. eigenvalues -- 3.16824 3.17436 3.19519 3.20511 3.21931 Alpha virt. eigenvalues -- 3.24013 3.25004 3.26829 3.27456 3.28862 Alpha virt. eigenvalues -- 3.29319 3.33596 3.34067 3.34732 3.35884 Alpha virt. eigenvalues -- 3.37532 3.38333 3.41739 3.42815 3.43832 Alpha virt. eigenvalues -- 3.45076 3.47509 3.47532 3.48732 3.49465 Alpha virt. eigenvalues -- 3.51110 3.53054 3.53638 3.54463 3.55224 Alpha virt. eigenvalues -- 3.56837 3.58313 3.59418 3.61392 3.62384 Alpha virt. eigenvalues -- 3.64870 3.65518 3.65980 3.68025 3.70031 Alpha virt. eigenvalues -- 3.70566 3.71462 3.71909 3.73028 3.75084 Alpha virt. eigenvalues -- 3.75336 3.76083 3.78913 3.79789 3.80509 Alpha virt. eigenvalues -- 3.81593 3.82325 3.84549 3.86651 3.88422 Alpha virt. eigenvalues -- 3.89287 3.89927 3.90841 3.92174 3.94147 Alpha virt. eigenvalues -- 3.95121 3.96120 3.98093 3.98488 4.01783 Alpha virt. eigenvalues -- 4.02356 4.03852 4.04832 4.05868 4.05989 Alpha virt. eigenvalues -- 4.08162 4.08363 4.09919 4.10187 4.10831 Alpha virt. eigenvalues -- 4.13486 4.15484 4.17132 4.18625 4.19915 Alpha virt. eigenvalues -- 4.22979 4.24149 4.25282 4.27147 4.28634 Alpha virt. eigenvalues -- 4.29290 4.30162 4.31734 4.33346 4.34854 Alpha virt. eigenvalues -- 4.36320 4.38094 4.39558 4.41390 4.42563 Alpha virt. eigenvalues -- 4.43374 4.44130 4.46074 4.46949 4.49137 Alpha virt. eigenvalues -- 4.50220 4.52728 4.54382 4.55888 4.57085 Alpha virt. eigenvalues -- 4.59135 4.59658 4.61169 4.61547 4.64893 Alpha virt. eigenvalues -- 4.65239 4.66988 4.69127 4.70678 4.72587 Alpha virt. eigenvalues -- 4.72705 4.74180 4.75246 4.77798 4.79273 Alpha virt. eigenvalues -- 4.80805 4.82687 4.87425 4.87885 4.88348 Alpha virt. eigenvalues -- 4.90295 4.90519 4.94116 4.95026 4.97077 Alpha virt. eigenvalues -- 4.98834 4.99899 5.01057 5.03729 5.04288 Alpha virt. eigenvalues -- 5.05725 5.06258 5.08540 5.10234 5.10369 Alpha virt. eigenvalues -- 5.14355 5.15761 5.16801 5.17638 5.19045 Alpha virt. eigenvalues -- 5.21602 5.21905 5.24924 5.25347 5.26872 Alpha virt. eigenvalues -- 5.28033 5.30870 5.33454 5.34080 5.37544 Alpha virt. eigenvalues -- 5.40931 5.43060 5.44740 5.46290 5.48848 Alpha virt. eigenvalues -- 5.50043 5.50716 5.54082 5.55062 5.61155 Alpha virt. eigenvalues -- 5.64238 5.65480 5.67759 5.71148 5.72419 Alpha virt. eigenvalues -- 5.78452 5.81687 5.83185 5.89005 5.91270 Alpha virt. eigenvalues -- 5.91865 5.95874 5.98016 5.98836 6.01832 Alpha virt. eigenvalues -- 6.03580 6.07104 6.09189 6.11820 6.13591 Alpha virt. eigenvalues -- 6.15867 6.20928 6.26208 6.27386 6.29597 Alpha virt. eigenvalues -- 6.30766 6.41816 6.43840 6.48449 6.51161 Alpha virt. eigenvalues -- 6.53023 6.55893 6.56108 6.57037 6.61295 Alpha virt. eigenvalues -- 6.62769 6.63313 6.67026 6.69496 6.71451 Alpha virt. eigenvalues -- 6.71932 6.74673 6.77190 6.79512 6.84237 Alpha virt. eigenvalues -- 6.87777 6.90399 6.91949 6.94172 6.96210 Alpha virt. eigenvalues -- 6.99100 7.00182 7.02981 7.03743 7.06528 Alpha virt. eigenvalues -- 7.08319 7.12073 7.13206 7.19341 7.21915 Alpha virt. eigenvalues -- 7.24818 7.30846 7.35634 7.37408 7.43896 Alpha virt. eigenvalues -- 7.47394 7.57812 7.60809 7.64802 7.71849 Alpha virt. eigenvalues -- 7.85076 7.93262 7.99999 8.21254 8.34535 Alpha virt. eigenvalues -- 8.42662 14.11177 15.11060 15.28130 15.70936 Alpha virt. eigenvalues -- 17.24347 17.34673 18.14956 18.82067 19.31614 Beta occ. eigenvalues -- -19.35517 -19.33867 -19.31526 -19.29161 -10.36905 Beta occ. eigenvalues -- -10.35711 -10.29734 -10.29528 -10.28527 -1.27306 Beta occ. eigenvalues -- -1.23209 -1.05742 -0.96596 -0.88896 -0.86068 Beta occ. eigenvalues -- -0.79188 -0.73275 -0.67017 -0.64387 -0.62790 Beta occ. eigenvalues -- -0.60484 -0.56660 -0.55659 -0.53847 -0.52212 Beta occ. eigenvalues -- -0.49972 -0.49787 -0.48201 -0.47044 -0.45911 Beta occ. eigenvalues -- -0.44768 -0.42810 -0.41670 -0.41473 -0.38263 Beta occ. eigenvalues -- -0.31965 Beta virt. eigenvalues -- -0.05041 0.02644 0.03277 0.03842 0.04533 Beta virt. eigenvalues -- 0.05107 0.05625 0.05942 0.06332 0.06901 Beta virt. eigenvalues -- 0.08013 0.08288 0.08374 0.09889 0.10913 Beta virt. eigenvalues -- 0.11401 0.11635 0.11985 0.12453 0.12709 Beta virt. eigenvalues -- 0.12871 0.13563 0.14056 0.14748 0.15006 Beta virt. eigenvalues -- 0.15236 0.15546 0.16076 0.16359 0.16978 Beta virt. eigenvalues -- 0.17417 0.18262 0.18647 0.19452 0.19741 Beta virt. eigenvalues -- 0.20408 0.20662 0.20897 0.22821 0.23307 Beta virt. eigenvalues -- 0.23681 0.24188 0.24263 0.25240 0.25484 Beta virt. eigenvalues -- 0.26181 0.26197 0.26932 0.27254 0.27991 Beta virt. eigenvalues -- 0.28134 0.28837 0.29207 0.29565 0.29838 Beta virt. eigenvalues -- 0.30668 0.31070 0.31551 0.32375 0.33103 Beta virt. eigenvalues -- 0.33480 0.33641 0.34722 0.34930 0.35464 Beta virt. eigenvalues -- 0.36295 0.36617 0.36947 0.37932 0.38130 Beta virt. eigenvalues -- 0.38639 0.38895 0.39167 0.39431 0.39708 Beta virt. eigenvalues -- 0.40309 0.40573 0.41379 0.41851 0.42123 Beta virt. eigenvalues -- 0.42618 0.42960 0.43510 0.44315 0.44971 Beta virt. eigenvalues -- 0.45118 0.45705 0.46079 0.46696 0.47160 Beta virt. eigenvalues -- 0.47747 0.48328 0.48797 0.48983 0.50040 Beta virt. eigenvalues -- 0.51050 0.51207 0.51851 0.52164 0.52898 Beta virt. eigenvalues -- 0.53397 0.54167 0.54935 0.55277 0.55667 Beta virt. eigenvalues -- 0.55917 0.56602 0.57339 0.58271 0.58659 Beta virt. eigenvalues -- 0.59314 0.60205 0.60434 0.60650 0.61897 Beta virt. eigenvalues -- 0.62696 0.63548 0.63918 0.64869 0.65248 Beta virt. eigenvalues -- 0.65816 0.66590 0.66951 0.67326 0.68353 Beta virt. eigenvalues -- 0.68689 0.70535 0.71462 0.72038 0.72596 Beta virt. eigenvalues -- 0.73561 0.74092 0.75112 0.75490 0.76311 Beta virt. eigenvalues -- 0.76971 0.77173 0.77943 0.78523 0.78815 Beta virt. eigenvalues -- 0.79799 0.81011 0.81827 0.81918 0.82825 Beta virt. eigenvalues -- 0.83177 0.83868 0.84293 0.85175 0.86082 Beta virt. eigenvalues -- 0.86683 0.87352 0.87652 0.88117 0.89377 Beta virt. eigenvalues -- 0.89878 0.90503 0.90979 0.91368 0.91646 Beta virt. eigenvalues -- 0.92431 0.93151 0.93597 0.95324 0.95692 Beta virt. eigenvalues -- 0.95754 0.96518 0.97335 0.97383 0.97603 Beta virt. eigenvalues -- 0.98524 0.99857 1.00216 1.01279 1.02107 Beta virt. eigenvalues -- 1.02311 1.02729 1.03387 1.03930 1.04632 Beta virt. eigenvalues -- 1.05425 1.06215 1.07043 1.07659 1.08121 Beta virt. eigenvalues -- 1.09451 1.09740 1.10687 1.10977 1.11765 Beta virt. eigenvalues -- 1.12375 1.13063 1.13419 1.14674 1.14899 Beta virt. eigenvalues -- 1.15737 1.16048 1.16943 1.17860 1.18600 Beta virt. eigenvalues -- 1.19806 1.20291 1.20477 1.20799 1.21809 Beta virt. eigenvalues -- 1.22435 1.23735 1.24058 1.24507 1.25755 Beta virt. eigenvalues -- 1.26199 1.27179 1.29252 1.30007 1.30514 Beta virt. eigenvalues -- 1.31554 1.31852 1.32560 1.33579 1.34426 Beta virt. eigenvalues -- 1.35354 1.35897 1.37806 1.38381 1.39290 Beta virt. eigenvalues -- 1.40526 1.41208 1.41835 1.41994 1.43455 Beta virt. eigenvalues -- 1.44069 1.44349 1.44559 1.46234 1.47238 Beta virt. eigenvalues -- 1.47433 1.48444 1.49165 1.49797 1.50323 Beta virt. eigenvalues -- 1.51147 1.51705 1.52266 1.52934 1.53404 Beta virt. eigenvalues -- 1.54531 1.54887 1.55920 1.56946 1.57855 Beta virt. eigenvalues -- 1.58752 1.59138 1.60368 1.61572 1.61726 Beta virt. eigenvalues -- 1.62149 1.63078 1.63664 1.64205 1.64663 Beta virt. eigenvalues -- 1.65396 1.66628 1.67548 1.67813 1.68887 Beta virt. eigenvalues -- 1.69644 1.70118 1.71621 1.72105 1.72459 Beta virt. eigenvalues -- 1.73145 1.73908 1.75733 1.76576 1.77884 Beta virt. eigenvalues -- 1.78202 1.78495 1.79753 1.79942 1.81835 Beta virt. eigenvalues -- 1.82476 1.83667 1.84114 1.84997 1.86193 Beta virt. eigenvalues -- 1.86231 1.87546 1.88269 1.89285 1.89595 Beta virt. eigenvalues -- 1.91186 1.91597 1.93291 1.93573 1.94135 Beta virt. eigenvalues -- 1.95340 1.96223 1.97444 1.99341 2.00386 Beta virt. eigenvalues -- 2.00921 2.02090 2.03279 2.03748 2.05757 Beta virt. eigenvalues -- 2.06771 2.08463 2.08887 2.10418 2.11667 Beta virt. eigenvalues -- 2.13988 2.14409 2.15176 2.15541 2.16972 Beta virt. eigenvalues -- 2.17795 2.18528 2.19170 2.21860 2.22104 Beta virt. eigenvalues -- 2.22689 2.23110 2.25255 2.25412 2.26041 Beta virt. eigenvalues -- 2.27985 2.28881 2.31423 2.31522 2.32563 Beta virt. eigenvalues -- 2.32741 2.34289 2.34872 2.36361 2.37816 Beta virt. eigenvalues -- 2.39014 2.40084 2.41107 2.42468 2.42743 Beta virt. eigenvalues -- 2.44921 2.46628 2.48507 2.49062 2.49979 Beta virt. eigenvalues -- 2.52002 2.54122 2.56058 2.56909 2.57606 Beta virt. eigenvalues -- 2.59446 2.61153 2.63855 2.64815 2.66296 Beta virt. eigenvalues -- 2.67749 2.69439 2.71597 2.73224 2.74338 Beta virt. eigenvalues -- 2.75456 2.78088 2.80258 2.81983 2.82820 Beta virt. eigenvalues -- 2.83621 2.87283 2.88204 2.89816 2.92420 Beta virt. eigenvalues -- 2.94141 2.95153 2.97656 2.99631 3.02093 Beta virt. eigenvalues -- 3.03687 3.06206 3.06667 3.10301 3.11745 Beta virt. eigenvalues -- 3.14539 3.17046 3.17671 3.19764 3.20798 Beta virt. eigenvalues -- 3.22304 3.24170 3.25545 3.27030 3.27741 Beta virt. eigenvalues -- 3.29218 3.29532 3.33863 3.34300 3.35045 Beta virt. eigenvalues -- 3.36088 3.37699 3.38742 3.42193 3.43013 Beta virt. eigenvalues -- 3.44108 3.45353 3.47641 3.47711 3.48944 Beta virt. eigenvalues -- 3.49783 3.51586 3.53273 3.53842 3.54772 Beta virt. eigenvalues -- 3.55627 3.56973 3.58662 3.59665 3.61517 Beta virt. eigenvalues -- 3.62651 3.65122 3.65717 3.66227 3.68329 Beta virt. eigenvalues -- 3.70196 3.70821 3.71690 3.72092 3.73282 Beta virt. eigenvalues -- 3.75225 3.75509 3.76322 3.79166 3.80086 Beta virt. eigenvalues -- 3.80750 3.81848 3.82544 3.84709 3.86978 Beta virt. eigenvalues -- 3.88657 3.89510 3.90267 3.91380 3.92674 Beta virt. eigenvalues -- 3.94371 3.95490 3.96583 3.98482 3.98750 Beta virt. eigenvalues -- 4.02076 4.02547 4.03959 4.04967 4.06129 Beta virt. eigenvalues -- 4.06323 4.08342 4.08641 4.10289 4.10597 Beta virt. eigenvalues -- 4.10977 4.13661 4.15721 4.17339 4.18879 Beta virt. eigenvalues -- 4.20244 4.23321 4.24419 4.25595 4.27647 Beta virt. eigenvalues -- 4.28903 4.29429 4.30434 4.32156 4.33560 Beta virt. eigenvalues -- 4.35593 4.36593 4.38217 4.39853 4.41996 Beta virt. eigenvalues -- 4.42791 4.43623 4.44477 4.46175 4.47245 Beta virt. eigenvalues -- 4.49387 4.50504 4.53125 4.54671 4.56138 Beta virt. eigenvalues -- 4.57408 4.59226 4.59873 4.61370 4.61636 Beta virt. eigenvalues -- 4.64989 4.65300 4.67162 4.69409 4.70916 Beta virt. eigenvalues -- 4.72774 4.72854 4.74464 4.75444 4.77904 Beta virt. eigenvalues -- 4.79525 4.80966 4.82858 4.87568 4.88031 Beta virt. eigenvalues -- 4.88688 4.90516 4.90842 4.94144 4.95227 Beta virt. eigenvalues -- 4.97210 4.99026 5.00274 5.01366 5.03794 Beta virt. eigenvalues -- 5.04430 5.05909 5.06397 5.08698 5.10375 Beta virt. eigenvalues -- 5.10539 5.14474 5.15948 5.17016 5.17744 Beta virt. eigenvalues -- 5.19174 5.21792 5.22083 5.25006 5.25413 Beta virt. eigenvalues -- 5.27131 5.28205 5.31052 5.33667 5.34317 Beta virt. eigenvalues -- 5.37632 5.41045 5.43159 5.44842 5.46352 Beta virt. eigenvalues -- 5.48980 5.50361 5.51131 5.54156 5.55267 Beta virt. eigenvalues -- 5.61220 5.64369 5.65944 5.68068 5.71495 Beta virt. eigenvalues -- 5.72617 5.78711 5.82001 5.83710 5.89524 Beta virt. eigenvalues -- 5.91450 5.92128 5.96097 5.98175 5.98956 Beta virt. eigenvalues -- 6.01922 6.03846 6.07343 6.09639 6.12044 Beta virt. eigenvalues -- 6.13990 6.16427 6.21680 6.26567 6.27935 Beta virt. eigenvalues -- 6.29871 6.31140 6.41900 6.44862 6.48611 Beta virt. eigenvalues -- 6.51487 6.53164 6.56318 6.56666 6.58176 Beta virt. eigenvalues -- 6.62206 6.63376 6.63766 6.68166 6.70247 Beta virt. eigenvalues -- 6.71694 6.73179 6.75207 6.77849 6.80137 Beta virt. eigenvalues -- 6.84690 6.88150 6.90919 6.93216 6.94260 Beta virt. eigenvalues -- 6.96732 6.99665 7.01581 7.03653 7.04989 Beta virt. eigenvalues -- 7.07972 7.09135 7.13022 7.14328 7.20866 Beta virt. eigenvalues -- 7.22968 7.25578 7.32267 7.36350 7.38034 Beta virt. eigenvalues -- 7.44659 7.48291 7.59455 7.61780 7.65877 Beta virt. eigenvalues -- 7.72773 7.85439 7.94140 8.01804 8.21362 Beta virt. eigenvalues -- 8.34811 8.43165 14.12678 15.11273 15.28351 Beta virt. eigenvalues -- 15.71237 17.24647 17.34770 18.15159 18.82274 Beta virt. eigenvalues -- 19.31828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238012 0.344411 0.321048 0.485168 -0.257396 -0.155189 2 H 0.344411 0.437209 -0.033323 -0.033456 0.044719 0.007930 3 H 0.321048 -0.033323 0.469959 -0.036140 0.019271 -0.073941 4 H 0.485168 -0.033456 -0.036140 0.545214 -0.079445 -0.022801 5 C -0.257396 0.044719 0.019271 -0.079445 6.437327 0.238112 6 H -0.155189 0.007930 -0.073941 -0.022801 0.238112 0.701055 7 C -0.116022 -0.059079 0.006529 -0.032469 -0.291793 -0.072825 8 C -0.077476 -0.016465 -0.015336 0.015403 0.074949 0.026347 9 H -0.019643 -0.012731 -0.002723 0.004076 -0.051737 -0.002033 10 H 0.002037 0.002383 -0.003820 0.000276 0.018345 0.005296 11 C 0.015716 0.008442 0.004925 -0.003769 -0.037162 0.007257 12 H -0.002303 -0.001601 0.000537 0.000335 -0.002492 -0.000485 13 H 0.002540 0.000350 -0.000064 -0.000149 0.004086 0.000514 14 H -0.007246 0.005932 -0.001308 -0.001195 -0.011758 0.007437 15 O 0.060276 -0.000431 0.004875 0.000051 -0.344339 -0.041206 16 O 0.007206 -0.007513 0.016753 -0.035296 -0.152348 -0.034614 17 H -0.002571 0.001643 -0.002044 0.001500 0.019600 0.013902 18 H 0.041848 0.004474 0.005228 -0.002388 -0.105487 -0.066149 19 O 0.018707 -0.004176 0.013875 0.016634 0.088175 -0.075921 20 O 0.018334 -0.000683 0.012551 0.007921 -0.200952 0.051626 7 8 9 10 11 12 1 C -0.116022 -0.077476 -0.019643 0.002037 0.015716 -0.002303 2 H -0.059079 -0.016465 -0.012731 0.002383 0.008442 -0.001601 3 H 0.006529 -0.015336 -0.002723 -0.003820 0.004925 0.000537 4 H -0.032469 0.015403 0.004076 0.000276 -0.003769 0.000335 5 C -0.291793 0.074949 -0.051737 0.018345 -0.037162 -0.002492 6 H -0.072825 0.026347 -0.002033 0.005296 0.007257 -0.000485 7 C 6.075223 -0.236835 -0.021361 -0.155641 0.088737 0.008762 8 C -0.236835 5.765450 0.486531 0.496501 -0.076327 0.002093 9 H -0.021361 0.486531 0.557948 -0.038873 -0.013094 0.004032 10 H -0.155641 0.496501 -0.038873 0.577624 -0.121829 -0.009892 11 C 0.088737 -0.076327 -0.013094 -0.121829 5.892611 0.419915 12 H 0.008762 0.002093 0.004032 -0.009892 0.419915 0.371905 13 H 0.008371 -0.051166 -0.015048 -0.014501 0.466910 -0.004550 14 H -0.018526 0.037870 -0.008879 0.014985 0.296891 0.014273 15 O 0.095789 -0.030225 -0.004310 -0.005325 0.013425 -0.002530 16 O 0.024709 0.005405 0.000176 0.000090 -0.001757 0.000083 17 H -0.009646 0.001629 0.000213 -0.000053 -0.000311 -0.000046 18 H 0.334276 -0.112113 0.002616 -0.018754 -0.000805 -0.011521 19 O -0.227969 0.062198 0.026822 0.005897 0.004725 0.000946 20 O -0.002816 -0.003679 -0.000891 -0.000030 -0.009153 -0.000569 13 14 15 16 17 18 1 C 0.002540 -0.007246 0.060276 0.007206 -0.002571 0.041848 2 H 0.000350 0.005932 -0.000431 -0.007513 0.001643 0.004474 3 H -0.000064 -0.001308 0.004875 0.016753 -0.002044 0.005228 4 H -0.000149 -0.001195 0.000051 -0.035296 0.001500 -0.002388 5 C 0.004086 -0.011758 -0.344339 -0.152348 0.019600 -0.105487 6 H 0.000514 0.007437 -0.041206 -0.034614 0.013902 -0.066149 7 C 0.008371 -0.018526 0.095789 0.024709 -0.009646 0.334276 8 C -0.051166 0.037870 -0.030225 0.005405 0.001629 -0.112113 9 H -0.015048 -0.008879 -0.004310 0.000176 0.000213 0.002616 10 H -0.014501 0.014985 -0.005325 0.000090 -0.000053 -0.018754 11 C 0.466910 0.296891 0.013425 -0.001757 -0.000311 -0.000805 12 H -0.004550 0.014273 -0.002530 0.000083 -0.000046 -0.011521 13 H 0.398380 -0.026804 0.002601 -0.000107 0.000031 0.005048 14 H -0.026804 0.393674 -0.006520 0.005874 -0.000005 -0.018899 15 O 0.002601 -0.006520 8.859690 -0.196094 0.033388 0.041222 16 O -0.000107 0.005874 -0.196094 8.506908 0.153756 -0.003481 17 H 0.000031 -0.000005 0.033388 0.153756 0.651056 -0.002358 18 H 0.005048 -0.018899 0.041222 -0.003481 -0.002358 0.622182 19 O -0.000240 -0.001853 0.013516 -0.001502 -0.000141 -0.081486 20 O 0.000057 -0.001403 -0.007186 0.006045 0.001092 0.028535 19 20 1 C 0.018707 0.018334 2 H -0.004176 -0.000683 3 H 0.013875 0.012551 4 H 0.016634 0.007921 5 C 0.088175 -0.200952 6 H -0.075921 0.051626 7 C -0.227969 -0.002816 8 C 0.062198 -0.003679 9 H 0.026822 -0.000891 10 H 0.005897 -0.000030 11 C 0.004725 -0.009153 12 H 0.000946 -0.000569 13 H -0.000240 0.000057 14 H -0.001853 -0.001403 15 O 0.013516 -0.007186 16 O -0.001502 0.006045 17 H -0.000141 0.001092 18 H -0.081486 0.028535 19 O 8.873548 -0.204677 20 O -0.204677 8.820395 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002552 0.005172 -0.001848 0.002433 -0.058759 0.008256 2 H 0.005172 0.032984 0.001442 -0.008562 0.002167 -0.002576 3 H -0.001848 0.001442 -0.002547 0.000748 0.000511 0.002459 4 H 0.002433 -0.008562 0.000748 0.015554 -0.014209 0.000593 5 C -0.058759 0.002167 0.000511 -0.014209 0.896127 0.026474 6 H 0.008256 -0.002576 0.002459 0.000593 0.026474 -0.077108 7 C 0.017924 -0.000597 -0.000494 0.003100 -0.048964 0.004685 8 C -0.000132 -0.004482 -0.000007 0.001240 -0.019852 -0.004663 9 H 0.000287 -0.004368 -0.000059 0.001253 -0.009766 -0.000616 10 H 0.000175 0.000093 0.000214 -0.000005 0.002818 -0.000575 11 C 0.000588 0.001728 -0.000304 -0.000382 0.003263 0.000501 12 H 0.000121 0.000186 -0.000028 -0.000013 0.000586 0.000053 13 H -0.000074 -0.000324 -0.000041 0.000021 -0.000535 0.000040 14 H -0.000025 0.000593 0.000011 -0.000274 0.002876 0.000058 15 O 0.008687 0.001268 -0.000251 0.000282 -0.098326 0.003863 16 O 0.001506 -0.003615 -0.000144 0.002707 -0.026643 -0.000007 17 H -0.001175 0.000036 0.000049 -0.000293 0.005220 -0.000410 18 H 0.000451 -0.000656 0.000216 0.000609 -0.030469 -0.009286 19 O -0.005433 0.001753 -0.001209 -0.001746 0.005708 0.006065 20 O 0.012058 -0.002747 0.001466 0.004368 -0.139645 -0.062989 7 8 9 10 11 12 1 C 0.017924 -0.000132 0.000287 0.000175 0.000588 0.000121 2 H -0.000597 -0.004482 -0.004368 0.000093 0.001728 0.000186 3 H -0.000494 -0.000007 -0.000059 0.000214 -0.000304 -0.000028 4 H 0.003100 0.001240 0.001253 -0.000005 -0.000382 -0.000013 5 C -0.048964 -0.019852 -0.009766 0.002818 0.003263 0.000586 6 H 0.004685 -0.004663 -0.000616 -0.000575 0.000501 0.000053 7 C 0.013024 -0.014531 -0.001917 0.005857 0.006118 0.000379 8 C -0.014531 0.023052 0.006390 -0.004479 -0.003334 -0.001099 9 H -0.001917 0.006390 0.002126 -0.001766 -0.001826 -0.000595 10 H 0.005857 -0.004479 -0.001766 -0.001820 0.002138 0.000243 11 C 0.006118 -0.003334 -0.001826 0.002138 0.000835 0.000626 12 H 0.000379 -0.001099 -0.000595 0.000243 0.000626 -0.001720 13 H -0.001207 0.002477 0.001073 0.000279 -0.001929 0.000643 14 H 0.001585 -0.002436 -0.001605 0.000196 0.000832 0.000037 15 O 0.002997 0.002207 0.001290 -0.000250 -0.000314 0.000215 16 O 0.003843 0.002533 0.000763 -0.000069 -0.000731 -0.000073 17 H 0.000196 -0.000186 -0.000053 -0.000005 0.000030 -0.000005 18 H -0.004363 0.009411 0.003624 -0.001581 -0.002965 0.000072 19 O -0.000915 0.006971 -0.000564 -0.000535 -0.000776 -0.000060 20 O 0.018513 0.006105 0.003836 -0.000564 -0.001131 -0.000034 13 14 15 16 17 18 1 C -0.000074 -0.000025 0.008687 0.001506 -0.001175 0.000451 2 H -0.000324 0.000593 0.001268 -0.003615 0.000036 -0.000656 3 H -0.000041 0.000011 -0.000251 -0.000144 0.000049 0.000216 4 H 0.000021 -0.000274 0.000282 0.002707 -0.000293 0.000609 5 C -0.000535 0.002876 -0.098326 -0.026643 0.005220 -0.030469 6 H 0.000040 0.000058 0.003863 -0.000007 -0.000410 -0.009286 7 C -0.001207 0.001585 0.002997 0.003843 0.000196 -0.004363 8 C 0.002477 -0.002436 0.002207 0.002533 -0.000186 0.009411 9 H 0.001073 -0.001605 0.001290 0.000763 -0.000053 0.003624 10 H 0.000279 0.000196 -0.000250 -0.000069 -0.000005 -0.001581 11 C -0.001929 0.000832 -0.000314 -0.000731 0.000030 -0.002965 12 H 0.000643 0.000037 0.000215 -0.000073 -0.000005 0.000072 13 H -0.000244 -0.000321 -0.000093 0.000056 0.000002 -0.000021 14 H -0.000321 0.000252 -0.000300 -0.000562 0.000094 -0.000925 15 O -0.000093 -0.000300 0.167111 -0.008064 0.000947 0.003785 16 O 0.000056 -0.000562 -0.008064 0.019692 -0.002206 0.001345 17 H 0.000002 0.000094 0.000947 -0.002206 0.001669 -0.000052 18 H -0.000021 -0.000925 0.003785 0.001345 -0.000052 0.016188 19 O 0.000017 -0.000064 -0.000334 -0.000454 0.000022 -0.002004 20 O 0.000005 -0.000577 0.013267 0.003640 -0.000486 0.014893 19 20 1 C -0.005433 0.012058 2 H 0.001753 -0.002747 3 H -0.001209 0.001466 4 H -0.001746 0.004368 5 C 0.005708 -0.139645 6 H 0.006065 -0.062989 7 C -0.000915 0.018513 8 C 0.006971 0.006105 9 H -0.000564 0.003836 10 H -0.000535 -0.000564 11 C -0.000776 -0.001131 12 H -0.000060 -0.000034 13 H 0.000017 0.000005 14 H -0.000064 -0.000577 15 O -0.000334 0.013267 16 O -0.000454 0.003640 17 H 0.000022 -0.000486 18 H -0.002004 0.014893 19 O 0.055274 -0.035051 20 O -0.035051 0.621922 Mulliken charges and spin densities: 1 2 1 C -0.917459 -0.007238 2 H 0.311966 0.019495 3 H 0.293148 0.000184 4 H 0.170529 0.007424 5 C 0.590324 0.498581 6 H 0.485687 -0.105182 7 C 0.602588 0.005233 8 C -0.354754 0.005185 9 H 0.108909 -0.002493 10 H 0.245283 0.000363 11 C -0.955348 0.002966 12 H 0.213108 -0.000468 13 H 0.223740 -0.000177 14 H 0.327460 -0.000555 15 O -0.486667 0.097985 16 O -0.294293 -0.006481 17 H 0.139364 0.003393 18 H 0.338013 -0.001728 19 O -0.527080 0.026664 20 O -0.514517 0.456849 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.141816 0.019866 5 C 0.590324 0.498581 7 C 0.940601 0.003504 8 C -0.000562 0.003055 11 C -0.191041 0.001766 15 O -0.486667 0.097985 16 O -0.154929 -0.003088 19 O -0.527080 0.026664 20 O -0.028830 0.351666 Electronic spatial extent (au): = 1308.2734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2510 Y= -2.4979 Z= 0.1318 Tot= 2.7968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4876 YY= -64.3093 ZZ= -52.3911 XY= -6.0132 XZ= 2.1537 YZ= 0.1305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5751 YY= -9.2466 ZZ= 2.6715 XY= -6.0132 XZ= 2.1537 YZ= 0.1305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5922 YYY= -12.3784 ZZZ= -4.8170 XYY= -4.5253 XXY= 4.4501 XXZ= -15.3192 XZZ= -8.0191 YZZ= 1.8694 YYZ= 1.8264 XYZ= 0.1492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.9777 YYYY= -676.5902 ZZZZ= -239.2449 XXXY= -4.9461 XXXZ= 52.6419 YYYX= 3.0208 YYYZ= 0.2231 ZZZX= 10.6704 ZZZY= 3.0191 XXYY= -238.9890 XXZZ= -147.9129 YYZZ= -146.8670 XXYZ= -1.7550 YYXZ= 2.5963 ZZXY= 5.8110 N-N= 5.118847934221D+02 E-N=-2.190558862044D+03 KE= 4.949789817404D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00676 7.60094 2.71220 2.53540 2 H(1) 0.01309 58.49372 20.87201 19.51140 3 H(1) 0.00006 0.28304 0.10100 0.09441 4 H(1) 0.00386 17.27032 6.16248 5.76076 5 C(13) 0.04601 51.72006 18.45500 17.25196 6 H(1) -0.01348 -60.23645 -21.49386 -20.09272 7 C(13) -0.01525 -17.14364 -6.11728 -5.71850 8 C(13) 0.00324 3.63883 1.29843 1.21378 9 H(1) -0.00022 -0.96663 -0.34492 -0.32243 10 H(1) 0.00135 6.03075 2.15192 2.01164 11 C(13) -0.00043 -0.48781 -0.17406 -0.16272 12 H(1) 0.00003 0.11623 0.04147 0.03877 13 H(1) -0.00007 -0.30578 -0.10911 -0.10200 14 H(1) -0.00003 -0.12948 -0.04620 -0.04319 15 O(17) 0.02246 -13.61323 -4.85754 -4.54089 16 O(17) 0.02277 -13.80564 -4.92620 -4.60507 17 H(1) 0.00121 5.40534 1.92876 1.80303 18 H(1) -0.00004 -0.20051 -0.07155 -0.06688 19 O(17) 0.04267 -25.86353 -9.22875 -8.62715 20 O(17) 0.04236 -25.67586 -9.16178 -8.56454 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.018234 -0.006433 0.024667 2 Atom -0.006691 0.002979 0.003712 3 Atom -0.006776 -0.004607 0.011384 4 Atom 0.000400 -0.005945 0.005545 5 Atom -0.151208 0.427635 -0.276426 6 Atom -0.043108 0.132220 -0.089112 7 Atom 0.021552 0.005808 -0.027360 8 Atom 0.008653 -0.001873 -0.006780 9 Atom 0.002845 -0.001460 -0.001385 10 Atom 0.003238 -0.000436 -0.002802 11 Atom 0.000530 0.002225 -0.002755 12 Atom -0.000008 0.001404 -0.001396 13 Atom 0.000236 0.001204 -0.001440 14 Atom -0.001599 0.004822 -0.003223 15 Atom -0.277803 0.494897 -0.217094 16 Atom 0.012865 -0.001381 -0.011484 17 Atom 0.007357 -0.004155 -0.003202 18 Atom -0.000795 -0.000863 0.001658 19 Atom -0.017819 -0.133422 0.151240 20 Atom 0.420242 0.065970 -0.486212 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001341 -0.000789 -0.024001 2 Atom -0.000409 -0.000260 -0.005219 3 Atom 0.001261 0.004177 0.000093 4 Atom 0.001659 -0.010239 -0.001731 5 Atom -0.323038 0.058531 -0.138661 6 Atom 0.078013 -0.018514 -0.051328 7 Atom 0.022428 0.000104 -0.002397 8 Atom -0.009741 0.005799 -0.003008 9 Atom -0.003079 0.003325 -0.002519 10 Atom -0.002429 -0.000603 -0.000590 11 Atom -0.003061 -0.000110 0.000778 12 Atom -0.002302 -0.001246 0.001641 13 Atom -0.001872 0.000027 -0.000136 14 Atom -0.003429 0.000212 -0.000260 15 Atom -0.106705 0.031277 -0.280096 16 Atom -0.048409 0.001691 0.013476 17 Atom 0.001523 0.002913 0.001097 18 Atom -0.001458 -0.008069 0.004535 19 Atom 0.052286 -0.218251 -0.017872 20 Atom 1.243508 -0.879265 -0.766042 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0205 -2.755 -0.983 -0.919 0.5603 0.7275 0.3961 1 C(13) Bbb -0.0172 -2.306 -0.823 -0.769 0.8283 -0.4926 -0.2669 Bcc 0.0377 5.061 1.806 1.688 -0.0009 -0.4776 0.8786 Baa -0.0067 -3.595 -1.283 -1.199 0.9952 0.0754 0.0624 2 H(1) Bbb -0.0018 -0.982 -0.350 -0.327 -0.0977 0.7274 0.6792 Bcc 0.0086 4.577 1.633 1.527 0.0058 -0.6821 0.7313 Baa -0.0081 -4.328 -1.544 -1.444 0.9242 -0.3274 -0.1965 3 H(1) Bbb -0.0042 -2.238 -0.799 -0.747 0.3154 0.9446 -0.0902 Bcc 0.0123 6.566 2.343 2.190 0.2151 0.0214 0.9764 Baa -0.0076 -4.069 -1.452 -1.357 0.7887 -0.1699 0.5908 4 H(1) Bbb -0.0062 -3.303 -1.179 -1.102 0.0621 0.9781 0.1984 Bcc 0.0138 7.372 2.631 2.459 -0.6116 -0.1198 0.7821 Baa -0.3035 -40.727 -14.533 -13.585 0.2628 0.2906 0.9200 5 C(13) Bbb -0.2943 -39.497 -14.093 -13.175 0.8774 0.3247 -0.3532 Bcc 0.5978 80.224 28.626 26.760 -0.4014 0.9001 -0.1696 Baa -0.1005 -53.616 -19.131 -17.884 0.0410 0.2021 0.9785 6 H(1) Bbb -0.0728 -38.823 -13.853 -12.950 0.9368 -0.3483 0.0327 Bcc 0.1733 92.438 32.984 30.834 0.3475 0.9153 -0.2036 Baa -0.0276 -3.706 -1.322 -1.236 -0.0499 0.1047 0.9933 7 C(13) Bbb -0.0099 -1.323 -0.472 -0.441 -0.5771 0.8087 -0.1142 Bcc 0.0375 5.029 1.794 1.677 0.8152 0.5789 -0.0201 Baa -0.0088 -1.174 -0.419 -0.392 -0.3878 -0.1516 0.9092 8 C(13) Bbb -0.0076 -1.013 -0.362 -0.338 0.4035 0.8589 0.3153 Bcc 0.0163 2.188 0.781 0.730 0.8288 -0.4891 0.2719 Baa -0.0039 -2.107 -0.752 -0.703 -0.0513 0.6784 0.7329 9 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.6345 0.5889 -0.5006 Bcc 0.0066 3.514 1.254 1.172 0.7712 -0.4394 0.4606 Baa -0.0032 -1.716 -0.612 -0.572 0.2303 0.3906 0.8913 10 H(1) Bbb -0.0012 -0.662 -0.236 -0.221 0.3776 0.8083 -0.4518 Bcc 0.0045 2.378 0.849 0.793 0.8969 -0.4406 -0.0387 Baa -0.0029 -0.395 -0.141 -0.132 -0.1991 -0.2600 0.9449 11 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 0.7760 0.5469 0.3140 Bcc 0.0046 0.620 0.221 0.207 -0.5984 0.7958 0.0928 Baa -0.0022 -1.173 -0.418 -0.391 0.2552 -0.2611 0.9310 12 H(1) Bbb -0.0017 -0.912 -0.325 -0.304 0.7914 0.6096 -0.0460 Bcc 0.0039 2.084 0.744 0.695 -0.5555 0.7485 0.3622 Baa -0.0015 -0.779 -0.278 -0.260 0.1754 0.1728 0.9692 13 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.7715 0.5875 -0.2444 Bcc 0.0027 1.418 0.506 0.473 -0.6116 0.7906 -0.0303 Baa -0.0033 -1.749 -0.624 -0.583 -0.4064 -0.1431 0.9024 14 H(1) Bbb -0.0030 -1.623 -0.579 -0.541 0.8225 0.3728 0.4296 Bcc 0.0063 3.372 1.203 1.125 -0.3979 0.9168 -0.0339 Baa -0.3153 22.813 8.140 7.610 0.2188 0.3444 0.9129 15 O(17) Bbb -0.2906 21.025 7.502 7.013 0.9678 0.0430 -0.2482 Bcc 0.6058 -43.838 -15.642 -14.623 -0.1247 0.9378 -0.3239 Baa -0.0469 3.391 1.210 1.131 0.6042 0.7346 -0.3087 16 O(17) Bbb -0.0087 0.628 0.224 0.209 0.2871 0.1607 0.9443 Bcc 0.0555 -4.018 -1.434 -1.340 0.7433 -0.6592 -0.1138 Baa -0.0049 -2.608 -0.931 -0.870 0.0414 0.8032 -0.5942 17 H(1) Bbb -0.0035 -1.848 -0.659 -0.616 -0.2869 0.5793 0.7630 Bcc 0.0084 4.456 1.590 1.486 0.9571 0.1389 0.2544 Baa -0.0083 -4.416 -1.576 -1.473 0.6775 -0.2822 0.6792 18 H(1) Bbb -0.0021 -1.102 -0.393 -0.368 0.4568 0.8852 -0.0880 Bcc 0.0103 5.518 1.969 1.841 -0.5764 0.3699 0.7287 Baa -0.1886 13.650 4.871 4.553 0.7201 -0.5414 0.4339 19 O(17) Bbb -0.1166 8.438 3.011 2.815 0.3984 0.8347 0.3803 Bcc 0.3053 -22.088 -7.882 -7.368 -0.5681 -0.1010 0.8167 Baa -1.0254 74.194 26.474 24.748 0.1995 0.4004 0.8943 20 O(17) Bbb -1.0126 73.269 26.144 24.440 0.7002 -0.6967 0.1557 Bcc 2.0379 -147.463 -52.619 -49.188 0.6855 0.5952 -0.4194 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-0.8337221044,-0.0697831563,1.5807186616\H,-0.5597185155 ,-1.0905926343,1.858921144\H,-0.213902257,0.628204742,2.140359995\H,-1 .8748666725,0.0894011302,1.8455501221\C,-0.6049796847,0.1557724618,0.1 159569848\H,-0.7800252065,1.4240441823,-0.1461445102\C,0.8485700317,0. 3113323452,-0.3818519193\C,1.8890258952,-0.6136064346,0.2160767466\H,1 .8802468061,-0.5117772845,1.3021759295\H,2.8674131833,-0.2708063781,-0 .1239634113\C,1.676671807,-2.0678057075,-0.1878828001\H,1.696094264,-2 .1808856608,-1.2723009377\H,2.4603577654,-2.6980351442,0.2294527756\H, 0.7172169613,-2.4472964564,0.1636010442\O,-1.2721504661,-0.6633842934, -0.7663686887\O,-2.6026412805,-0.9075983048,-0.3241985327\H,-3.1034048 942,-0.4914518846,-1.0339397141\H,0.8259371135,0.2229540144,-1.4738047 088\O,1.1488773308,1.6445074843,-0.0112854407\O,0.0334569232,2.3746599 793,-0.4236957398\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8126095\ S2=0.759819\S2-1=0.\S2A=0.750047\RMSD=7.787e-09\RMSF=4.165e-06\Dipole= -0.4345253,-1.0094173,0.0547538\Quadrupole=5.3078241,-7.3547871,2.0469 63,-3.7333475,1.7015324,0.2238925\PG=C01 [X(C5H11O4)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 6 days 15 hours 5 minutes 19.6 seconds. File lengths (MBytes): RWF= 1346 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 10:26:46 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-14-ts039.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.8337221044,-0.0697831563,1.5807186616 H,0,-0.5597185155,-1.0905926343,1.858921144 H,0,-0.213902257,0.628204742,2.140359995 H,0,-1.8748666725,0.0894011302,1.8455501221 C,0,-0.6049796847,0.1557724618,0.1159569848 H,0,-0.7800252065,1.4240441823,-0.1461445102 C,0,0.8485700317,0.3113323452,-0.3818519193 C,0,1.8890258952,-0.6136064346,0.2160767466 H,0,1.8802468061,-0.5117772845,1.3021759295 H,0,2.8674131833,-0.2708063781,-0.1239634113 C,0,1.676671807,-2.0678057075,-0.1878828001 H,0,1.696094264,-2.1808856608,-1.2723009377 H,0,2.4603577654,-2.6980351442,0.2294527756 H,0,0.7172169613,-2.4472964564,0.1636010442 O,0,-1.2721504661,-0.6633842934,-0.7663686887 O,0,-2.6026412805,-0.9075983048,-0.3241985327 H,0,-3.1034048942,-0.4914518846,-1.0339397141 H,0,0.8259371135,0.2229540144,-1.4738047088 O,0,1.1488773308,1.6445074843,-0.0112854407 O,0,0.0334569232,2.3746599793,-0.4236957398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.086 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4996 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3068 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5443 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3765 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2816 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0958 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4159 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.091 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5241 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.09 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4232 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9632 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3955 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9853 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3711 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5411 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0604 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.5983 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2464 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.7504 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.2682 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 117.5603 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.9176 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 112.5859 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 108.0313 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 132.7085 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 117.2361 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 107.0778 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.1288 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 110.9908 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.0179 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 109.9455 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 109.2928 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 107.518 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 112.4693 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.7491 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 110.5985 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.0058 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.1021 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.5112 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.6759 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.9582 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.4724 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.9651 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.8612 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 100.543 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.2276 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.1673 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -172.0836 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -74.0954 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 58.5204 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -52.569 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 45.4192 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) 178.035 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 67.4654 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 165.4537 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -61.9305 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 106.8683 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -12.3494 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -121.0333 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 41.19 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 166.6127 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -77.8542 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 151.4122 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -83.1651 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 32.3679 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -95.4879 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) 29.9348 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 145.4678 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) 39.7771 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) -87.7985 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) 176.8065 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -14.0979 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) -55.9139 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -171.424 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) 67.3262 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -179.3672 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 65.1227 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) -56.1271 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 59.3868 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) -56.1233 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -177.3731 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -46.1937 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -170.8887 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 67.2302 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 58.183 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) 177.9997 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -61.7972 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -179.3101 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -59.4934 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 60.7097 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -61.6339 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 58.1827 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.3859 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) 115.9552 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 35.2971 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833722 -0.069783 1.580719 2 1 0 -0.559719 -1.090593 1.858921 3 1 0 -0.213902 0.628205 2.140360 4 1 0 -1.874867 0.089401 1.845550 5 6 0 -0.604980 0.155772 0.115957 6 1 0 -0.780025 1.424044 -0.146145 7 6 0 0.848570 0.311332 -0.381852 8 6 0 1.889026 -0.613606 0.216077 9 1 0 1.880247 -0.511777 1.302176 10 1 0 2.867413 -0.270806 -0.123963 11 6 0 1.676672 -2.067806 -0.187883 12 1 0 1.696094 -2.180886 -1.272301 13 1 0 2.460358 -2.698035 0.229453 14 1 0 0.717217 -2.447296 0.163601 15 8 0 -1.272150 -0.663384 -0.766369 16 8 0 -2.602641 -0.907598 -0.324199 17 1 0 -3.103405 -0.491452 -1.033940 18 1 0 0.825937 0.222954 -1.473805 19 8 0 1.148877 1.644507 -0.011285 20 8 0 0.033457 2.374660 -0.423696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092944 0.000000 3 H 1.088376 1.775686 0.000000 4 H 1.086028 1.766969 1.770883 0.000000 5 C 1.499575 2.143222 2.115264 2.146744 0.000000 6 H 2.283957 3.223697 2.486354 2.635678 1.306848 7 C 2.612860 2.994951 2.755142 3.525292 1.544286 8 C 3.093760 2.987106 3.109223 4.161285 2.611902 9 H 2.763797 2.568740 2.527365 3.841555 2.833565 10 H 4.079798 4.043404 3.928089 5.147616 3.506714 11 C 3.663622 3.185246 4.032798 4.626210 3.200399 12 H 4.358491 4.010235 4.815115 5.256135 3.561204 13 H 4.425448 3.789446 4.676228 5.401457 4.189677 14 H 3.172728 2.518992 3.772700 3.997835 2.920007 15 O 2.460366 2.753582 3.352188 2.784254 1.376457 16 O 2.731249 2.995502 3.760161 2.496292 2.305460 17 H 3.487937 3.898455 4.436106 3.184047 2.825472 18 H 3.488592 3.840899 3.782549 4.281389 2.139948 19 O 3.066589 3.727968 2.742192 3.874174 2.304026 20 O 3.277953 4.191679 3.112182 3.743472 2.371136 6 7 8 9 10 6 H 0.000000 7 C 1.986456 0.000000 8 C 3.377434 1.515117 0.000000 9 H 3.594730 2.139583 1.090898 0.000000 10 H 4.022041 2.116866 1.091046 1.751125 0.000000 11 C 4.269674 2.526593 1.524130 2.164011 2.156654 12 H 4.516073 2.778911 2.169990 3.073722 2.517751 13 H 5.256681 3.468118 2.161352 2.503395 2.486370 14 H 4.162326 2.815103 2.176766 2.528878 3.072970 15 O 2.232537 2.365456 3.310697 3.773522 4.207468 16 O 2.964825 3.660598 4.533586 4.785191 5.510635 17 H 3.139331 4.085069 5.147993 5.504056 6.043791 18 H 2.405081 1.095757 2.164646 3.058998 2.496697 19 O 1.946139 1.415931 2.387172 2.628621 2.575750 20 O 1.281584 2.218892 3.575218 3.836768 3.888398 11 12 13 14 15 11 C 0.000000 12 H 1.090471 0.000000 13 H 1.088817 1.762614 0.000000 14 H 1.090004 1.758121 1.762313 0.000000 15 O 3.317016 3.371833 4.366129 2.829270 0.000000 16 O 4.435897 4.582498 5.398718 3.691893 1.423152 17 H 5.103904 5.093741 6.117240 4.456073 1.858668 18 H 2.761327 2.564415 3.755608 3.134191 2.384960 19 O 3.753801 4.064879 4.542644 4.118225 3.428978 20 O 4.742496 4.923159 5.661156 4.905477 3.324417 16 17 18 19 20 16 O 0.000000 17 H 0.963159 0.000000 18 H 3.788785 4.017908 0.000000 19 O 4.548082 4.867242 2.064962 0.000000 20 O 4.210954 4.292656 2.522021 1.395481 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807733 -0.020701 1.605350 2 1 0 -0.589158 -1.059266 1.866374 3 1 0 -0.137199 0.632563 2.160502 4 1 0 -1.832405 0.196054 1.892619 5 6 0 -0.594193 0.209421 0.139005 6 1 0 -0.699091 1.488984 -0.105062 7 6 0 0.856196 0.285535 -0.385779 8 6 0 1.851531 -0.706397 0.180752 9 1 0 1.869591 -0.617892 1.267904 10 1 0 2.841744 -0.417440 -0.174724 11 6 0 1.546042 -2.140408 -0.235493 12 1 0 1.537973 -2.240790 -1.321304 13 1 0 2.299030 -2.820803 0.158961 14 1 0 0.572779 -2.467246 0.130628 15 8 0 -1.325320 -0.557951 -0.739189 16 8 0 -2.659184 -0.729091 -0.273487 17 1 0 -3.148030 -0.275344 -0.968338 18 1 0 0.807467 0.212376 -1.478005 19 8 0 1.241689 1.593992 -0.006048 20 8 0 0.163595 2.393563 -0.387846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7231638 1.4074045 0.9662121 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8973048717 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.8847934221 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts039.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 = 0.7598 S= 0.5049 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) = -497.812609550 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.91105419D+02 **** Warning!!: The largest beta MO coefficient is 0.90880021D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.01D+01 2.87D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D+01 4.33D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.81D-01 1.58D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-02 1.32D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-04 1.32D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.90D-06 1.66D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.11D-08 1.44D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.32D-10 1.53D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.24D-12 1.39D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.47D-14 1.33D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.51D-15 3.68D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.05D-15 4.46D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.80D-15 4.81D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 489 with 63 vectors. Isotropic polarizability for W= 0.000000 90.00 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 -- -19.35834 -19.33879 -19.31649 -19.30347 -10.37524 Alpha occ. eigenvalues -- -10.35705 -10.29744 -10.29539 -10.28527 -1.27802 Alpha occ. eigenvalues -- -1.24477 -1.06266 -0.98457 -0.89645 -0.86663 Alpha occ. eigenvalues -- -0.79678 -0.73730 -0.67545 -0.65651 -0.63527 Alpha occ. eigenvalues -- -0.61486 -0.57564 -0.56191 -0.54279 -0.53116 Alpha occ. eigenvalues -- -0.50975 -0.50320 -0.48459 -0.48105 -0.46283 Alpha occ. eigenvalues -- -0.46035 -0.43355 -0.42804 -0.42072 -0.40251 Alpha occ. eigenvalues -- -0.33721 -0.31015 Alpha virt. eigenvalues -- 0.02553 0.03226 0.03776 0.04492 0.05069 Alpha virt. eigenvalues -- 0.05555 0.05879 0.06277 0.06861 0.07985 Alpha virt. eigenvalues -- 0.08008 0.08266 0.09776 0.10878 0.11328 Alpha virt. eigenvalues -- 0.11580 0.11896 0.12339 0.12617 0.12812 Alpha virt. eigenvalues -- 0.13301 0.13986 0.14561 0.14874 0.15196 Alpha virt. eigenvalues -- 0.15498 0.15935 0.16326 0.16941 0.17336 Alpha virt. eigenvalues -- 0.18180 0.18572 0.19314 0.19701 0.20239 Alpha virt. eigenvalues -- 0.20368 0.20560 0.22663 0.23137 0.23594 Alpha virt. eigenvalues -- 0.24042 0.24157 0.24861 0.25457 0.25922 Alpha virt. eigenvalues -- 0.26046 0.26803 0.27034 0.27900 0.27984 Alpha virt. eigenvalues -- 0.28682 0.29057 0.29262 0.29659 0.30374 Alpha virt. eigenvalues -- 0.30806 0.31445 0.32327 0.33042 0.33405 Alpha virt. eigenvalues -- 0.33541 0.34617 0.34815 0.35269 0.36036 Alpha virt. eigenvalues -- 0.36452 0.36820 0.37872 0.38035 0.38445 Alpha virt. eigenvalues -- 0.38748 0.39021 0.39246 0.39554 0.40187 Alpha virt. eigenvalues -- 0.40466 0.41295 0.41761 0.41926 0.42485 Alpha virt. eigenvalues -- 0.42877 0.43460 0.44175 0.44845 0.44970 Alpha virt. eigenvalues -- 0.45637 0.45985 0.46545 0.47078 0.47586 Alpha virt. eigenvalues -- 0.48130 0.48726 0.48923 0.49925 0.50986 Alpha virt. eigenvalues -- 0.51118 0.51583 0.52122 0.52872 0.53335 Alpha virt. eigenvalues -- 0.54017 0.54739 0.55224 0.55607 0.55791 Alpha virt. eigenvalues -- 0.56394 0.57285 0.58194 0.58583 0.59203 Alpha virt. eigenvalues -- 0.60070 0.60336 0.60593 0.61838 0.62595 Alpha virt. eigenvalues -- 0.63460 0.63779 0.64760 0.65113 0.65692 Alpha virt. eigenvalues -- 0.66524 0.66898 0.67236 0.68284 0.68597 Alpha virt. eigenvalues -- 0.70456 0.71386 0.71812 0.72467 0.73442 Alpha virt. eigenvalues -- 0.73994 0.75049 0.75327 0.76240 0.76917 Alpha virt. eigenvalues -- 0.77089 0.77835 0.78450 0.78705 0.79636 Alpha virt. eigenvalues -- 0.80907 0.81758 0.81891 0.82753 0.83132 Alpha virt. eigenvalues -- 0.83797 0.84253 0.85089 0.86028 0.86633 Alpha virt. eigenvalues -- 0.87256 0.87560 0.87983 0.89287 0.89756 Alpha virt. eigenvalues -- 0.90402 0.90834 0.91331 0.91588 0.92373 Alpha virt. eigenvalues -- 0.93025 0.93498 0.95204 0.95602 0.95625 Alpha virt. eigenvalues -- 0.96304 0.97293 0.97300 0.97514 0.98423 Alpha virt. eigenvalues -- 0.99725 1.00108 1.01227 1.01869 1.02261 Alpha virt. eigenvalues -- 1.02644 1.03314 1.03869 1.04510 1.05315 Alpha virt. eigenvalues -- 1.06155 1.06892 1.07458 1.07994 1.09382 Alpha virt. eigenvalues -- 1.09641 1.10606 1.10856 1.11684 1.12313 Alpha virt. eigenvalues -- 1.12985 1.13330 1.14592 1.14784 1.15717 Alpha virt. eigenvalues -- 1.15974 1.16852 1.17742 1.18542 1.19729 Alpha virt. eigenvalues -- 1.20224 1.20335 1.20727 1.21729 1.22419 Alpha virt. eigenvalues -- 1.23661 1.23990 1.24429 1.25634 1.26115 Alpha virt. eigenvalues -- 1.27096 1.29165 1.29954 1.30464 1.31437 Alpha virt. eigenvalues -- 1.31798 1.32406 1.33517 1.34301 1.35269 Alpha virt. eigenvalues -- 1.35816 1.37694 1.38274 1.39239 1.40395 Alpha virt. eigenvalues -- 1.41073 1.41744 1.41895 1.43392 1.43907 Alpha virt. eigenvalues -- 1.44258 1.44456 1.46109 1.47166 1.47369 Alpha virt. eigenvalues -- 1.48372 1.49089 1.49619 1.50211 1.51071 Alpha virt. eigenvalues -- 1.51641 1.52093 1.52837 1.53305 1.54448 Alpha virt. eigenvalues -- 1.54723 1.55681 1.56820 1.57781 1.58629 Alpha virt. eigenvalues -- 1.59043 1.60257 1.61489 1.61632 1.62046 Alpha virt. eigenvalues -- 1.62927 1.63555 1.64076 1.64559 1.65306 Alpha virt. eigenvalues -- 1.66486 1.67316 1.67700 1.68738 1.69490 Alpha virt. eigenvalues -- 1.70044 1.71552 1.71978 1.72396 1.73088 Alpha virt. eigenvalues -- 1.73708 1.75563 1.76443 1.77674 1.77957 Alpha virt. eigenvalues -- 1.78283 1.79594 1.79854 1.81660 1.82370 Alpha virt. eigenvalues -- 1.83408 1.84007 1.84805 1.86041 1.86077 Alpha virt. eigenvalues -- 1.87454 1.88161 1.89130 1.89396 1.91073 Alpha virt. eigenvalues -- 1.91328 1.93034 1.93414 1.93836 1.95207 Alpha virt. eigenvalues -- 1.96039 1.97223 1.99203 2.00236 2.00771 Alpha virt. eigenvalues -- 2.01974 2.03138 2.03479 2.05426 2.06677 Alpha virt. eigenvalues -- 2.08318 2.08708 2.10224 2.11485 2.13870 Alpha virt. eigenvalues -- 2.14202 2.14962 2.15455 2.16861 2.17678 Alpha virt. eigenvalues -- 2.18439 2.19029 2.21661 2.21895 2.22454 Alpha virt. eigenvalues -- 2.22906 2.25032 2.25245 2.25864 2.27830 Alpha virt. eigenvalues -- 2.28545 2.31222 2.31371 2.32383 2.32535 Alpha virt. eigenvalues -- 2.34042 2.34597 2.35932 2.37373 2.38715 Alpha virt. eigenvalues -- 2.39627 2.40820 2.42216 2.42563 2.44715 Alpha virt. eigenvalues -- 2.46347 2.48285 2.48765 2.49731 2.51824 Alpha virt. eigenvalues -- 2.53862 2.55806 2.56626 2.57369 2.59140 Alpha virt. eigenvalues -- 2.60861 2.63563 2.64502 2.66027 2.67599 Alpha virt. eigenvalues -- 2.69206 2.71387 2.72941 2.74082 2.75241 Alpha virt. eigenvalues -- 2.77771 2.79968 2.81706 2.82577 2.83221 Alpha virt. eigenvalues -- 2.87086 2.88025 2.89480 2.92206 2.93881 Alpha virt. eigenvalues -- 2.94863 2.97006 2.99212 3.01778 3.03234 Alpha virt. eigenvalues -- 3.05938 3.06437 3.10022 3.11297 3.14281 Alpha virt. eigenvalues -- 3.16824 3.17436 3.19519 3.20511 3.21931 Alpha virt. eigenvalues -- 3.24013 3.25004 3.26829 3.27456 3.28862 Alpha virt. eigenvalues -- 3.29319 3.33596 3.34067 3.34732 3.35884 Alpha virt. eigenvalues -- 3.37532 3.38333 3.41739 3.42815 3.43832 Alpha virt. eigenvalues -- 3.45076 3.47509 3.47532 3.48732 3.49465 Alpha virt. eigenvalues -- 3.51110 3.53054 3.53638 3.54463 3.55224 Alpha virt. eigenvalues -- 3.56837 3.58313 3.59418 3.61392 3.62384 Alpha virt. eigenvalues -- 3.64870 3.65518 3.65980 3.68025 3.70031 Alpha virt. eigenvalues -- 3.70566 3.71462 3.71909 3.73028 3.75084 Alpha virt. eigenvalues -- 3.75336 3.76083 3.78913 3.79789 3.80509 Alpha virt. eigenvalues -- 3.81593 3.82325 3.84549 3.86651 3.88422 Alpha virt. eigenvalues -- 3.89287 3.89927 3.90841 3.92174 3.94147 Alpha virt. eigenvalues -- 3.95121 3.96120 3.98093 3.98488 4.01783 Alpha virt. eigenvalues -- 4.02356 4.03852 4.04832 4.05868 4.05989 Alpha virt. eigenvalues -- 4.08162 4.08363 4.09919 4.10187 4.10831 Alpha virt. eigenvalues -- 4.13486 4.15484 4.17132 4.18625 4.19915 Alpha virt. eigenvalues -- 4.22979 4.24149 4.25282 4.27147 4.28634 Alpha virt. eigenvalues -- 4.29290 4.30162 4.31734 4.33346 4.34854 Alpha virt. eigenvalues -- 4.36320 4.38094 4.39558 4.41390 4.42563 Alpha virt. eigenvalues -- 4.43374 4.44130 4.46074 4.46949 4.49137 Alpha virt. eigenvalues -- 4.50220 4.52728 4.54382 4.55888 4.57085 Alpha virt. eigenvalues -- 4.59135 4.59658 4.61169 4.61547 4.64893 Alpha virt. eigenvalues -- 4.65239 4.66988 4.69127 4.70678 4.72587 Alpha virt. eigenvalues -- 4.72705 4.74180 4.75246 4.77798 4.79273 Alpha virt. eigenvalues -- 4.80805 4.82687 4.87425 4.87885 4.88348 Alpha virt. eigenvalues -- 4.90295 4.90519 4.94116 4.95026 4.97077 Alpha virt. eigenvalues -- 4.98834 4.99899 5.01057 5.03729 5.04288 Alpha virt. eigenvalues -- 5.05725 5.06258 5.08540 5.10234 5.10369 Alpha virt. eigenvalues -- 5.14355 5.15761 5.16801 5.17638 5.19045 Alpha virt. eigenvalues -- 5.21602 5.21905 5.24924 5.25347 5.26872 Alpha virt. eigenvalues -- 5.28033 5.30870 5.33454 5.34080 5.37544 Alpha virt. eigenvalues -- 5.40931 5.43060 5.44740 5.46290 5.48848 Alpha virt. eigenvalues -- 5.50043 5.50716 5.54082 5.55062 5.61155 Alpha virt. eigenvalues -- 5.64238 5.65480 5.67759 5.71148 5.72419 Alpha virt. eigenvalues -- 5.78452 5.81687 5.83185 5.89005 5.91270 Alpha virt. eigenvalues -- 5.91865 5.95874 5.98016 5.98836 6.01832 Alpha virt. eigenvalues -- 6.03580 6.07104 6.09189 6.11820 6.13591 Alpha virt. eigenvalues -- 6.15867 6.20928 6.26208 6.27386 6.29597 Alpha virt. eigenvalues -- 6.30766 6.41816 6.43840 6.48449 6.51161 Alpha virt. eigenvalues -- 6.53023 6.55893 6.56108 6.57037 6.61295 Alpha virt. eigenvalues -- 6.62769 6.63313 6.67026 6.69496 6.71451 Alpha virt. eigenvalues -- 6.71932 6.74673 6.77190 6.79512 6.84237 Alpha virt. eigenvalues -- 6.87777 6.90399 6.91949 6.94172 6.96210 Alpha virt. eigenvalues -- 6.99100 7.00182 7.02981 7.03743 7.06528 Alpha virt. eigenvalues -- 7.08319 7.12073 7.13206 7.19341 7.21915 Alpha virt. eigenvalues -- 7.24818 7.30846 7.35634 7.37408 7.43896 Alpha virt. eigenvalues -- 7.47394 7.57812 7.60809 7.64802 7.71849 Alpha virt. eigenvalues -- 7.85076 7.93262 7.99999 8.21254 8.34535 Alpha virt. eigenvalues -- 8.42662 14.11177 15.11060 15.28130 15.70936 Alpha virt. eigenvalues -- 17.24347 17.34673 18.14956 18.82067 19.31614 Beta occ. eigenvalues -- -19.35517 -19.33867 -19.31526 -19.29161 -10.36905 Beta occ. eigenvalues -- -10.35711 -10.29734 -10.29528 -10.28527 -1.27306 Beta occ. eigenvalues -- -1.23209 -1.05742 -0.96596 -0.88896 -0.86068 Beta occ. eigenvalues -- -0.79188 -0.73275 -0.67017 -0.64387 -0.62790 Beta occ. eigenvalues -- -0.60484 -0.56660 -0.55659 -0.53847 -0.52212 Beta occ. eigenvalues -- -0.49972 -0.49787 -0.48201 -0.47044 -0.45911 Beta occ. eigenvalues -- -0.44768 -0.42810 -0.41670 -0.41473 -0.38263 Beta occ. eigenvalues -- -0.31965 Beta virt. eigenvalues -- -0.05041 0.02644 0.03277 0.03842 0.04533 Beta virt. eigenvalues -- 0.05107 0.05625 0.05942 0.06332 0.06901 Beta virt. eigenvalues -- 0.08013 0.08288 0.08374 0.09889 0.10913 Beta virt. eigenvalues -- 0.11401 0.11635 0.11985 0.12453 0.12709 Beta virt. eigenvalues -- 0.12871 0.13563 0.14056 0.14748 0.15006 Beta virt. eigenvalues -- 0.15236 0.15546 0.16076 0.16359 0.16978 Beta virt. eigenvalues -- 0.17417 0.18262 0.18647 0.19452 0.19741 Beta virt. eigenvalues -- 0.20408 0.20662 0.20897 0.22821 0.23307 Beta virt. eigenvalues -- 0.23681 0.24188 0.24263 0.25240 0.25484 Beta virt. eigenvalues -- 0.26181 0.26197 0.26932 0.27254 0.27991 Beta virt. eigenvalues -- 0.28134 0.28837 0.29207 0.29565 0.29838 Beta virt. eigenvalues -- 0.30668 0.31070 0.31551 0.32375 0.33103 Beta virt. eigenvalues -- 0.33480 0.33641 0.34722 0.34930 0.35464 Beta virt. eigenvalues -- 0.36295 0.36617 0.36947 0.37932 0.38130 Beta virt. eigenvalues -- 0.38639 0.38895 0.39167 0.39431 0.39708 Beta virt. eigenvalues -- 0.40309 0.40573 0.41379 0.41851 0.42123 Beta virt. eigenvalues -- 0.42618 0.42960 0.43510 0.44315 0.44971 Beta virt. eigenvalues -- 0.45118 0.45705 0.46079 0.46696 0.47160 Beta virt. eigenvalues -- 0.47747 0.48328 0.48797 0.48983 0.50040 Beta virt. eigenvalues -- 0.51050 0.51207 0.51851 0.52164 0.52898 Beta virt. eigenvalues -- 0.53397 0.54167 0.54935 0.55277 0.55667 Beta virt. eigenvalues -- 0.55917 0.56602 0.57339 0.58271 0.58659 Beta virt. eigenvalues -- 0.59314 0.60205 0.60434 0.60650 0.61897 Beta virt. eigenvalues -- 0.62696 0.63548 0.63918 0.64869 0.65248 Beta virt. eigenvalues -- 0.65816 0.66590 0.66951 0.67326 0.68353 Beta virt. eigenvalues -- 0.68689 0.70535 0.71462 0.72038 0.72596 Beta virt. eigenvalues -- 0.73561 0.74092 0.75112 0.75490 0.76311 Beta virt. eigenvalues -- 0.76971 0.77173 0.77943 0.78523 0.78815 Beta virt. eigenvalues -- 0.79799 0.81011 0.81827 0.81918 0.82825 Beta virt. eigenvalues -- 0.83177 0.83868 0.84293 0.85175 0.86082 Beta virt. eigenvalues -- 0.86683 0.87352 0.87652 0.88117 0.89377 Beta virt. eigenvalues -- 0.89878 0.90503 0.90979 0.91368 0.91646 Beta virt. eigenvalues -- 0.92431 0.93151 0.93597 0.95324 0.95692 Beta virt. eigenvalues -- 0.95754 0.96518 0.97335 0.97383 0.97603 Beta virt. eigenvalues -- 0.98524 0.99857 1.00216 1.01279 1.02107 Beta virt. eigenvalues -- 1.02311 1.02729 1.03387 1.03930 1.04632 Beta virt. eigenvalues -- 1.05425 1.06215 1.07043 1.07659 1.08121 Beta virt. eigenvalues -- 1.09451 1.09740 1.10687 1.10977 1.11765 Beta virt. eigenvalues -- 1.12375 1.13063 1.13419 1.14674 1.14899 Beta virt. eigenvalues -- 1.15737 1.16048 1.16943 1.17860 1.18600 Beta virt. eigenvalues -- 1.19806 1.20291 1.20477 1.20799 1.21809 Beta virt. eigenvalues -- 1.22435 1.23735 1.24058 1.24507 1.25755 Beta virt. eigenvalues -- 1.26199 1.27179 1.29252 1.30007 1.30514 Beta virt. eigenvalues -- 1.31554 1.31852 1.32560 1.33579 1.34426 Beta virt. eigenvalues -- 1.35354 1.35897 1.37806 1.38381 1.39290 Beta virt. eigenvalues -- 1.40526 1.41208 1.41835 1.41994 1.43455 Beta virt. eigenvalues -- 1.44069 1.44349 1.44559 1.46234 1.47238 Beta virt. eigenvalues -- 1.47433 1.48444 1.49165 1.49797 1.50323 Beta virt. eigenvalues -- 1.51147 1.51705 1.52266 1.52934 1.53404 Beta virt. eigenvalues -- 1.54531 1.54887 1.55920 1.56946 1.57855 Beta virt. eigenvalues -- 1.58752 1.59138 1.60368 1.61572 1.61726 Beta virt. eigenvalues -- 1.62149 1.63078 1.63664 1.64205 1.64663 Beta virt. eigenvalues -- 1.65396 1.66628 1.67548 1.67813 1.68887 Beta virt. eigenvalues -- 1.69644 1.70118 1.71621 1.72105 1.72459 Beta virt. eigenvalues -- 1.73145 1.73908 1.75733 1.76576 1.77884 Beta virt. eigenvalues -- 1.78202 1.78495 1.79753 1.79942 1.81835 Beta virt. eigenvalues -- 1.82476 1.83667 1.84114 1.84997 1.86193 Beta virt. eigenvalues -- 1.86231 1.87546 1.88269 1.89285 1.89595 Beta virt. eigenvalues -- 1.91186 1.91597 1.93291 1.93573 1.94135 Beta virt. eigenvalues -- 1.95340 1.96223 1.97444 1.99341 2.00386 Beta virt. eigenvalues -- 2.00921 2.02090 2.03279 2.03748 2.05757 Beta virt. eigenvalues -- 2.06771 2.08463 2.08887 2.10418 2.11667 Beta virt. eigenvalues -- 2.13988 2.14409 2.15176 2.15541 2.16972 Beta virt. eigenvalues -- 2.17795 2.18528 2.19170 2.21860 2.22104 Beta virt. eigenvalues -- 2.22689 2.23110 2.25255 2.25412 2.26041 Beta virt. eigenvalues -- 2.27985 2.28881 2.31423 2.31522 2.32563 Beta virt. eigenvalues -- 2.32741 2.34289 2.34872 2.36361 2.37816 Beta virt. eigenvalues -- 2.39014 2.40084 2.41107 2.42468 2.42743 Beta virt. eigenvalues -- 2.44921 2.46628 2.48507 2.49062 2.49979 Beta virt. eigenvalues -- 2.52002 2.54122 2.56058 2.56909 2.57606 Beta virt. eigenvalues -- 2.59446 2.61153 2.63855 2.64815 2.66296 Beta virt. eigenvalues -- 2.67749 2.69439 2.71597 2.73224 2.74338 Beta virt. eigenvalues -- 2.75456 2.78088 2.80258 2.81983 2.82820 Beta virt. eigenvalues -- 2.83621 2.87283 2.88204 2.89816 2.92420 Beta virt. eigenvalues -- 2.94141 2.95153 2.97656 2.99631 3.02093 Beta virt. eigenvalues -- 3.03687 3.06206 3.06667 3.10301 3.11745 Beta virt. eigenvalues -- 3.14539 3.17046 3.17671 3.19764 3.20798 Beta virt. eigenvalues -- 3.22304 3.24170 3.25545 3.27030 3.27741 Beta virt. eigenvalues -- 3.29218 3.29532 3.33863 3.34300 3.35045 Beta virt. eigenvalues -- 3.36088 3.37699 3.38742 3.42193 3.43013 Beta virt. eigenvalues -- 3.44108 3.45353 3.47641 3.47711 3.48944 Beta virt. eigenvalues -- 3.49783 3.51586 3.53273 3.53842 3.54772 Beta virt. eigenvalues -- 3.55627 3.56973 3.58662 3.59665 3.61517 Beta virt. eigenvalues -- 3.62651 3.65122 3.65717 3.66227 3.68329 Beta virt. eigenvalues -- 3.70196 3.70821 3.71690 3.72092 3.73282 Beta virt. eigenvalues -- 3.75225 3.75509 3.76322 3.79166 3.80086 Beta virt. eigenvalues -- 3.80750 3.81848 3.82544 3.84709 3.86978 Beta virt. eigenvalues -- 3.88657 3.89510 3.90267 3.91380 3.92674 Beta virt. eigenvalues -- 3.94371 3.95490 3.96583 3.98482 3.98750 Beta virt. eigenvalues -- 4.02076 4.02547 4.03959 4.04967 4.06129 Beta virt. eigenvalues -- 4.06323 4.08342 4.08641 4.10289 4.10597 Beta virt. eigenvalues -- 4.10977 4.13661 4.15721 4.17339 4.18879 Beta virt. eigenvalues -- 4.20244 4.23321 4.24419 4.25595 4.27647 Beta virt. eigenvalues -- 4.28903 4.29429 4.30434 4.32156 4.33560 Beta virt. eigenvalues -- 4.35593 4.36593 4.38217 4.39853 4.41996 Beta virt. eigenvalues -- 4.42791 4.43623 4.44477 4.46175 4.47245 Beta virt. eigenvalues -- 4.49387 4.50504 4.53125 4.54671 4.56138 Beta virt. eigenvalues -- 4.57408 4.59226 4.59873 4.61370 4.61636 Beta virt. eigenvalues -- 4.64989 4.65300 4.67162 4.69409 4.70916 Beta virt. eigenvalues -- 4.72774 4.72854 4.74464 4.75444 4.77904 Beta virt. eigenvalues -- 4.79525 4.80966 4.82858 4.87568 4.88031 Beta virt. eigenvalues -- 4.88688 4.90516 4.90842 4.94144 4.95227 Beta virt. eigenvalues -- 4.97210 4.99026 5.00274 5.01366 5.03794 Beta virt. eigenvalues -- 5.04430 5.05909 5.06397 5.08698 5.10375 Beta virt. eigenvalues -- 5.10539 5.14474 5.15948 5.17016 5.17744 Beta virt. eigenvalues -- 5.19174 5.21792 5.22083 5.25006 5.25413 Beta virt. eigenvalues -- 5.27131 5.28205 5.31052 5.33667 5.34317 Beta virt. eigenvalues -- 5.37632 5.41045 5.43159 5.44842 5.46352 Beta virt. eigenvalues -- 5.48980 5.50361 5.51131 5.54156 5.55267 Beta virt. eigenvalues -- 5.61220 5.64369 5.65944 5.68068 5.71495 Beta virt. eigenvalues -- 5.72617 5.78711 5.82001 5.83710 5.89524 Beta virt. eigenvalues -- 5.91450 5.92128 5.96097 5.98175 5.98956 Beta virt. eigenvalues -- 6.01922 6.03846 6.07343 6.09639 6.12044 Beta virt. eigenvalues -- 6.13990 6.16427 6.21680 6.26567 6.27935 Beta virt. eigenvalues -- 6.29871 6.31140 6.41900 6.44862 6.48611 Beta virt. eigenvalues -- 6.51487 6.53164 6.56318 6.56666 6.58176 Beta virt. eigenvalues -- 6.62206 6.63376 6.63766 6.68166 6.70247 Beta virt. eigenvalues -- 6.71694 6.73179 6.75207 6.77849 6.80137 Beta virt. eigenvalues -- 6.84690 6.88150 6.90919 6.93216 6.94260 Beta virt. eigenvalues -- 6.96732 6.99665 7.01581 7.03653 7.04989 Beta virt. eigenvalues -- 7.07972 7.09135 7.13022 7.14328 7.20866 Beta virt. eigenvalues -- 7.22968 7.25578 7.32267 7.36350 7.38034 Beta virt. eigenvalues -- 7.44659 7.48291 7.59455 7.61780 7.65877 Beta virt. eigenvalues -- 7.72773 7.85439 7.94140 8.01804 8.21362 Beta virt. eigenvalues -- 8.34811 8.43165 14.12678 15.11273 15.28351 Beta virt. eigenvalues -- 15.71237 17.24647 17.34770 18.15159 18.82274 Beta virt. eigenvalues -- 19.31828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238012 0.344411 0.321048 0.485168 -0.257395 -0.155189 2 H 0.344411 0.437209 -0.033323 -0.033456 0.044719 0.007930 3 H 0.321048 -0.033323 0.469959 -0.036140 0.019271 -0.073941 4 H 0.485168 -0.033456 -0.036140 0.545214 -0.079445 -0.022801 5 C -0.257395 0.044719 0.019271 -0.079445 6.437328 0.238112 6 H -0.155189 0.007930 -0.073941 -0.022801 0.238112 0.701055 7 C -0.116022 -0.059079 0.006529 -0.032469 -0.291793 -0.072825 8 C -0.077476 -0.016465 -0.015336 0.015403 0.074949 0.026347 9 H -0.019643 -0.012731 -0.002723 0.004076 -0.051737 -0.002033 10 H 0.002037 0.002383 -0.003820 0.000276 0.018345 0.005296 11 C 0.015716 0.008442 0.004925 -0.003769 -0.037162 0.007257 12 H -0.002303 -0.001601 0.000537 0.000335 -0.002492 -0.000485 13 H 0.002540 0.000350 -0.000064 -0.000149 0.004086 0.000514 14 H -0.007246 0.005932 -0.001308 -0.001195 -0.011758 0.007437 15 O 0.060276 -0.000431 0.004875 0.000051 -0.344339 -0.041206 16 O 0.007206 -0.007513 0.016753 -0.035296 -0.152348 -0.034614 17 H -0.002571 0.001643 -0.002044 0.001500 0.019600 0.013902 18 H 0.041848 0.004474 0.005228 -0.002388 -0.105487 -0.066149 19 O 0.018707 -0.004176 0.013875 0.016634 0.088175 -0.075921 20 O 0.018334 -0.000683 0.012551 0.007921 -0.200952 0.051626 7 8 9 10 11 12 1 C -0.116022 -0.077476 -0.019643 0.002037 0.015716 -0.002303 2 H -0.059079 -0.016465 -0.012731 0.002383 0.008442 -0.001601 3 H 0.006529 -0.015336 -0.002723 -0.003820 0.004925 0.000537 4 H -0.032469 0.015403 0.004076 0.000276 -0.003769 0.000335 5 C -0.291793 0.074949 -0.051737 0.018345 -0.037162 -0.002492 6 H -0.072825 0.026347 -0.002033 0.005296 0.007257 -0.000485 7 C 6.075223 -0.236835 -0.021361 -0.155641 0.088737 0.008762 8 C -0.236835 5.765450 0.486531 0.496501 -0.076327 0.002093 9 H -0.021361 0.486531 0.557948 -0.038874 -0.013094 0.004032 10 H -0.155641 0.496501 -0.038874 0.577624 -0.121829 -0.009892 11 C 0.088737 -0.076327 -0.013094 -0.121829 5.892611 0.419915 12 H 0.008762 0.002093 0.004032 -0.009892 0.419915 0.371905 13 H 0.008371 -0.051166 -0.015047 -0.014501 0.466910 -0.004550 14 H -0.018526 0.037870 -0.008879 0.014985 0.296891 0.014273 15 O 0.095789 -0.030225 -0.004310 -0.005325 0.013425 -0.002530 16 O 0.024709 0.005405 0.000176 0.000090 -0.001757 0.000083 17 H -0.009646 0.001629 0.000213 -0.000053 -0.000311 -0.000046 18 H 0.334276 -0.112113 0.002616 -0.018754 -0.000805 -0.011521 19 O -0.227969 0.062198 0.026822 0.005897 0.004725 0.000946 20 O -0.002816 -0.003679 -0.000891 -0.000030 -0.009153 -0.000569 13 14 15 16 17 18 1 C 0.002540 -0.007246 0.060276 0.007206 -0.002571 0.041848 2 H 0.000350 0.005932 -0.000431 -0.007513 0.001643 0.004474 3 H -0.000064 -0.001308 0.004875 0.016753 -0.002044 0.005228 4 H -0.000149 -0.001195 0.000051 -0.035296 0.001500 -0.002388 5 C 0.004086 -0.011758 -0.344339 -0.152348 0.019600 -0.105487 6 H 0.000514 0.007437 -0.041206 -0.034614 0.013902 -0.066149 7 C 0.008371 -0.018526 0.095789 0.024709 -0.009646 0.334276 8 C -0.051166 0.037870 -0.030225 0.005405 0.001629 -0.112113 9 H -0.015047 -0.008879 -0.004310 0.000176 0.000213 0.002616 10 H -0.014501 0.014985 -0.005325 0.000090 -0.000053 -0.018754 11 C 0.466910 0.296891 0.013425 -0.001757 -0.000311 -0.000805 12 H -0.004550 0.014273 -0.002530 0.000083 -0.000046 -0.011521 13 H 0.398380 -0.026804 0.002601 -0.000107 0.000031 0.005048 14 H -0.026804 0.393674 -0.006520 0.005874 -0.000005 -0.018899 15 O 0.002601 -0.006520 8.859690 -0.196094 0.033388 0.041222 16 O -0.000107 0.005874 -0.196094 8.506908 0.153756 -0.003481 17 H 0.000031 -0.000005 0.033388 0.153756 0.651056 -0.002358 18 H 0.005048 -0.018899 0.041222 -0.003481 -0.002358 0.622182 19 O -0.000240 -0.001853 0.013516 -0.001502 -0.000141 -0.081486 20 O 0.000057 -0.001403 -0.007186 0.006045 0.001092 0.028535 19 20 1 C 0.018707 0.018334 2 H -0.004176 -0.000683 3 H 0.013875 0.012551 4 H 0.016634 0.007921 5 C 0.088175 -0.200952 6 H -0.075921 0.051626 7 C -0.227969 -0.002816 8 C 0.062198 -0.003679 9 H 0.026822 -0.000891 10 H 0.005897 -0.000030 11 C 0.004725 -0.009153 12 H 0.000946 -0.000569 13 H -0.000240 0.000057 14 H -0.001853 -0.001403 15 O 0.013516 -0.007186 16 O -0.001502 0.006045 17 H -0.000141 0.001092 18 H -0.081486 0.028535 19 O 8.873548 -0.204677 20 O -0.204677 8.820395 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002552 0.005172 -0.001848 0.002433 -0.058759 0.008256 2 H 0.005172 0.032984 0.001442 -0.008562 0.002167 -0.002576 3 H -0.001848 0.001442 -0.002547 0.000748 0.000511 0.002459 4 H 0.002433 -0.008562 0.000748 0.015554 -0.014209 0.000593 5 C -0.058759 0.002167 0.000511 -0.014209 0.896127 0.026474 6 H 0.008256 -0.002576 0.002459 0.000593 0.026474 -0.077108 7 C 0.017924 -0.000597 -0.000494 0.003100 -0.048964 0.004685 8 C -0.000132 -0.004482 -0.000007 0.001240 -0.019852 -0.004663 9 H 0.000287 -0.004368 -0.000059 0.001253 -0.009766 -0.000616 10 H 0.000175 0.000093 0.000214 -0.000005 0.002818 -0.000575 11 C 0.000588 0.001728 -0.000304 -0.000382 0.003263 0.000501 12 H 0.000121 0.000186 -0.000028 -0.000013 0.000586 0.000053 13 H -0.000074 -0.000324 -0.000041 0.000021 -0.000535 0.000040 14 H -0.000025 0.000593 0.000011 -0.000274 0.002876 0.000058 15 O 0.008687 0.001268 -0.000251 0.000282 -0.098326 0.003863 16 O 0.001506 -0.003615 -0.000144 0.002707 -0.026642 -0.000007 17 H -0.001175 0.000036 0.000049 -0.000293 0.005220 -0.000410 18 H 0.000451 -0.000656 0.000216 0.000609 -0.030469 -0.009286 19 O -0.005433 0.001753 -0.001209 -0.001746 0.005708 0.006065 20 O 0.012058 -0.002747 0.001466 0.004368 -0.139645 -0.062989 7 8 9 10 11 12 1 C 0.017924 -0.000132 0.000287 0.000175 0.000588 0.000121 2 H -0.000597 -0.004482 -0.004368 0.000093 0.001728 0.000186 3 H -0.000494 -0.000007 -0.000059 0.000214 -0.000304 -0.000028 4 H 0.003100 0.001240 0.001253 -0.000005 -0.000382 -0.000013 5 C -0.048964 -0.019852 -0.009766 0.002818 0.003263 0.000586 6 H 0.004685 -0.004663 -0.000616 -0.000575 0.000501 0.000053 7 C 0.013024 -0.014531 -0.001917 0.005857 0.006118 0.000379 8 C -0.014531 0.023052 0.006390 -0.004479 -0.003334 -0.001099 9 H -0.001917 0.006390 0.002126 -0.001766 -0.001826 -0.000595 10 H 0.005857 -0.004479 -0.001766 -0.001820 0.002138 0.000243 11 C 0.006118 -0.003334 -0.001826 0.002138 0.000835 0.000626 12 H 0.000379 -0.001099 -0.000595 0.000243 0.000626 -0.001720 13 H -0.001207 0.002477 0.001073 0.000279 -0.001929 0.000643 14 H 0.001585 -0.002436 -0.001605 0.000196 0.000832 0.000037 15 O 0.002997 0.002207 0.001290 -0.000250 -0.000314 0.000215 16 O 0.003843 0.002533 0.000763 -0.000069 -0.000731 -0.000073 17 H 0.000196 -0.000186 -0.000053 -0.000005 0.000030 -0.000005 18 H -0.004363 0.009411 0.003624 -0.001581 -0.002965 0.000072 19 O -0.000915 0.006971 -0.000564 -0.000535 -0.000776 -0.000060 20 O 0.018513 0.006105 0.003836 -0.000564 -0.001131 -0.000034 13 14 15 16 17 18 1 C -0.000074 -0.000025 0.008687 0.001506 -0.001175 0.000451 2 H -0.000324 0.000593 0.001268 -0.003615 0.000036 -0.000656 3 H -0.000041 0.000011 -0.000251 -0.000144 0.000049 0.000216 4 H 0.000021 -0.000274 0.000282 0.002707 -0.000293 0.000609 5 C -0.000535 0.002876 -0.098326 -0.026642 0.005220 -0.030469 6 H 0.000040 0.000058 0.003863 -0.000007 -0.000410 -0.009286 7 C -0.001207 0.001585 0.002997 0.003843 0.000196 -0.004363 8 C 0.002477 -0.002436 0.002207 0.002533 -0.000186 0.009411 9 H 0.001073 -0.001605 0.001290 0.000763 -0.000053 0.003624 10 H 0.000279 0.000196 -0.000250 -0.000069 -0.000005 -0.001581 11 C -0.001929 0.000832 -0.000314 -0.000731 0.000030 -0.002965 12 H 0.000643 0.000037 0.000215 -0.000073 -0.000005 0.000072 13 H -0.000244 -0.000321 -0.000093 0.000056 0.000002 -0.000021 14 H -0.000321 0.000252 -0.000300 -0.000562 0.000094 -0.000925 15 O -0.000093 -0.000300 0.167112 -0.008064 0.000947 0.003785 16 O 0.000056 -0.000562 -0.008064 0.019692 -0.002206 0.001345 17 H 0.000002 0.000094 0.000947 -0.002206 0.001669 -0.000052 18 H -0.000021 -0.000925 0.003785 0.001345 -0.000052 0.016188 19 O 0.000017 -0.000064 -0.000334 -0.000454 0.000022 -0.002004 20 O 0.000005 -0.000577 0.013267 0.003640 -0.000486 0.014893 19 20 1 C -0.005433 0.012058 2 H 0.001753 -0.002747 3 H -0.001209 0.001466 4 H -0.001746 0.004368 5 C 0.005708 -0.139645 6 H 0.006065 -0.062989 7 C -0.000915 0.018513 8 C 0.006971 0.006105 9 H -0.000564 0.003836 10 H -0.000535 -0.000564 11 C -0.000776 -0.001131 12 H -0.000060 -0.000034 13 H 0.000017 0.000005 14 H -0.000064 -0.000577 15 O -0.000334 0.013267 16 O -0.000454 0.003640 17 H 0.000022 -0.000486 18 H -0.002004 0.014893 19 O 0.055274 -0.035051 20 O -0.035051 0.621921 Mulliken charges and spin densities: 1 2 1 C -0.917459 -0.007238 2 H 0.311966 0.019495 3 H 0.293148 0.000184 4 H 0.170529 0.007424 5 C 0.590324 0.498581 6 H 0.485687 -0.105182 7 C 0.602588 0.005233 8 C -0.354754 0.005185 9 H 0.108909 -0.002493 10 H 0.245284 0.000363 11 C -0.955348 0.002966 12 H 0.213108 -0.000468 13 H 0.223740 -0.000177 14 H 0.327460 -0.000555 15 O -0.486667 0.097986 16 O -0.294293 -0.006481 17 H 0.139364 0.003393 18 H 0.338012 -0.001728 19 O -0.527080 0.026664 20 O -0.514517 0.456849 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.141816 0.019866 5 C 0.590324 0.498581 7 C 0.940600 0.003504 8 C -0.000562 0.003055 11 C -0.191041 0.001766 15 O -0.486667 0.097986 16 O -0.154929 -0.003088 19 O -0.527080 0.026664 20 O -0.028830 0.351666 APT charges: 1 1 C -0.067552 2 H -0.002386 3 H 0.040611 4 H 0.038096 5 C 0.639669 6 H -0.257966 7 C 0.293794 8 C 0.088737 9 H -0.018336 10 H -0.019512 11 C 0.055190 12 H -0.009188 13 H -0.012341 14 H -0.001452 15 O -0.384531 16 O -0.287846 17 H 0.265997 18 H -0.041215 19 O -0.324859 20 O 0.005091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008769 5 C 0.639669 7 C 0.252579 8 C 0.050889 11 C 0.032209 15 O -0.384531 16 O -0.021849 19 O -0.324859 20 O -0.252876 Electronic spatial extent (au): = 1308.2734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2510 Y= -2.4979 Z= 0.1318 Tot= 2.7968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4876 YY= -64.3093 ZZ= -52.3911 XY= -6.0132 XZ= 2.1537 YZ= 0.1305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5751 YY= -9.2466 ZZ= 2.6715 XY= -6.0132 XZ= 2.1537 YZ= 0.1305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5922 YYY= -12.3784 ZZZ= -4.8170 XYY= -4.5253 XXY= 4.4500 XXZ= -15.3192 XZZ= -8.0191 YZZ= 1.8694 YYZ= 1.8264 XYZ= 0.1492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.9777 YYYY= -676.5902 ZZZZ= -239.2449 XXXY= -4.9461 XXXZ= 52.6419 YYYX= 3.0208 YYYZ= 0.2231 ZZZX= 10.6704 ZZZY= 3.0191 XXYY= -238.9890 XXZZ= -147.9129 YYZZ= -146.8670 XXYZ= -1.7550 YYXZ= 2.5963 ZZXY= 5.8110 N-N= 5.118847934221D+02 E-N=-2.190558859257D+03 KE= 4.949789801395D+02 Exact polarizability: 98.351 7.736 96.725 -1.759 -3.170 74.924 Approx polarizability: 100.697 7.347 101.414 0.190 -2.822 83.143 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00676 7.60093 2.71220 2.53540 2 H(1) 0.01309 58.49376 20.87203 19.51142 3 H(1) 0.00006 0.28304 0.10100 0.09441 4 H(1) 0.00386 17.27032 6.16248 5.76076 5 C(13) 0.04601 51.72010 18.45502 17.25197 6 H(1) -0.01348 -60.23628 -21.49380 -20.09266 7 C(13) -0.01525 -17.14362 -6.11727 -5.71850 8 C(13) 0.00324 3.63885 1.29843 1.21379 9 H(1) -0.00022 -0.96663 -0.34492 -0.32243 10 H(1) 0.00135 6.03076 2.15192 2.01164 11 C(13) -0.00043 -0.48781 -0.17406 -0.16272 12 H(1) 0.00003 0.11623 0.04147 0.03877 13 H(1) -0.00007 -0.30578 -0.10911 -0.10200 14 H(1) -0.00003 -0.12948 -0.04620 -0.04319 15 O(17) 0.02246 -13.61329 -4.85756 -4.54091 16 O(17) 0.02277 -13.80563 -4.92619 -4.60506 17 H(1) 0.00121 5.40534 1.92876 1.80303 18 H(1) -0.00004 -0.20053 -0.07155 -0.06689 19 O(17) 0.04267 -25.86348 -9.22873 -8.62713 20 O(17) 0.04236 -25.67582 -9.16177 -8.56453 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.018234 -0.006433 0.024667 2 Atom -0.006691 0.002979 0.003712 3 Atom -0.006776 -0.004607 0.011384 4 Atom 0.000400 -0.005945 0.005545 5 Atom -0.151209 0.427635 -0.276426 6 Atom -0.043108 0.132220 -0.089112 7 Atom 0.021552 0.005808 -0.027360 8 Atom 0.008653 -0.001873 -0.006780 9 Atom 0.002845 -0.001460 -0.001385 10 Atom 0.003238 -0.000436 -0.002802 11 Atom 0.000530 0.002225 -0.002755 12 Atom -0.000008 0.001404 -0.001396 13 Atom 0.000236 0.001204 -0.001440 14 Atom -0.001599 0.004822 -0.003223 15 Atom -0.277803 0.494898 -0.217095 16 Atom 0.012865 -0.001381 -0.011484 17 Atom 0.007357 -0.004155 -0.003202 18 Atom -0.000795 -0.000863 0.001658 19 Atom -0.017819 -0.133421 0.151240 20 Atom 0.420242 0.065970 -0.486212 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001341 -0.000789 -0.024001 2 Atom -0.000409 -0.000260 -0.005219 3 Atom 0.001261 0.004177 0.000093 4 Atom 0.001659 -0.010239 -0.001731 5 Atom -0.323038 0.058531 -0.138661 6 Atom 0.078013 -0.018514 -0.051328 7 Atom 0.022428 0.000104 -0.002397 8 Atom -0.009741 0.005799 -0.003008 9 Atom -0.003079 0.003325 -0.002519 10 Atom -0.002429 -0.000603 -0.000590 11 Atom -0.003061 -0.000110 0.000778 12 Atom -0.002302 -0.001246 0.001641 13 Atom -0.001872 0.000027 -0.000136 14 Atom -0.003429 0.000212 -0.000260 15 Atom -0.106705 0.031277 -0.280096 16 Atom -0.048409 0.001691 0.013476 17 Atom 0.001523 0.002913 0.001097 18 Atom -0.001458 -0.008069 0.004535 19 Atom 0.052286 -0.218250 -0.017872 20 Atom 1.243507 -0.879264 -0.766041 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0205 -2.755 -0.983 -0.919 0.5603 0.7275 0.3961 1 C(13) Bbb -0.0172 -2.306 -0.823 -0.769 0.8283 -0.4926 -0.2669 Bcc 0.0377 5.061 1.806 1.688 -0.0009 -0.4776 0.8786 Baa -0.0067 -3.595 -1.283 -1.199 0.9952 0.0754 0.0624 2 H(1) Bbb -0.0018 -0.982 -0.350 -0.327 -0.0977 0.7274 0.6792 Bcc 0.0086 4.577 1.633 1.527 0.0058 -0.6821 0.7313 Baa -0.0081 -4.328 -1.544 -1.444 0.9242 -0.3274 -0.1965 3 H(1) Bbb -0.0042 -2.238 -0.799 -0.747 0.3154 0.9446 -0.0902 Bcc 0.0123 6.566 2.343 2.190 0.2151 0.0214 0.9764 Baa -0.0076 -4.069 -1.452 -1.357 0.7887 -0.1699 0.5908 4 H(1) Bbb -0.0062 -3.303 -1.179 -1.102 0.0621 0.9781 0.1984 Bcc 0.0138 7.372 2.631 2.459 -0.6116 -0.1198 0.7821 Baa -0.3035 -40.727 -14.533 -13.585 0.2628 0.2906 0.9200 5 C(13) Bbb -0.2943 -39.497 -14.093 -13.175 0.8774 0.3247 -0.3532 Bcc 0.5978 80.224 28.626 26.760 -0.4014 0.9001 -0.1696 Baa -0.1005 -53.616 -19.131 -17.884 0.0410 0.2021 0.9785 6 H(1) Bbb -0.0728 -38.823 -13.853 -12.950 0.9368 -0.3483 0.0327 Bcc 0.1733 92.438 32.984 30.834 0.3475 0.9153 -0.2036 Baa -0.0276 -3.706 -1.322 -1.236 -0.0499 0.1047 0.9933 7 C(13) Bbb -0.0099 -1.323 -0.472 -0.441 -0.5771 0.8087 -0.1142 Bcc 0.0375 5.029 1.794 1.677 0.8152 0.5789 -0.0201 Baa -0.0088 -1.174 -0.419 -0.392 -0.3878 -0.1516 0.9092 8 C(13) Bbb -0.0076 -1.013 -0.362 -0.338 0.4035 0.8589 0.3153 Bcc 0.0163 2.188 0.781 0.730 0.8288 -0.4891 0.2719 Baa -0.0039 -2.107 -0.752 -0.703 -0.0513 0.6784 0.7329 9 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.6345 0.5889 -0.5006 Bcc 0.0066 3.514 1.254 1.172 0.7712 -0.4394 0.4606 Baa -0.0032 -1.716 -0.612 -0.572 0.2303 0.3906 0.8913 10 H(1) Bbb -0.0012 -0.662 -0.236 -0.221 0.3776 0.8083 -0.4518 Bcc 0.0045 2.378 0.849 0.793 0.8969 -0.4406 -0.0387 Baa -0.0029 -0.395 -0.141 -0.132 -0.1991 -0.2600 0.9449 11 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 0.7760 0.5469 0.3140 Bcc 0.0046 0.620 0.221 0.207 -0.5984 0.7958 0.0928 Baa -0.0022 -1.173 -0.418 -0.391 0.2552 -0.2611 0.9310 12 H(1) Bbb -0.0017 -0.912 -0.325 -0.304 0.7914 0.6096 -0.0460 Bcc 0.0039 2.084 0.744 0.695 -0.5555 0.7485 0.3622 Baa -0.0015 -0.779 -0.278 -0.260 0.1754 0.1728 0.9692 13 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.7715 0.5875 -0.2444 Bcc 0.0027 1.418 0.506 0.473 -0.6116 0.7906 -0.0303 Baa -0.0033 -1.749 -0.624 -0.583 -0.4064 -0.1431 0.9024 14 H(1) Bbb -0.0030 -1.623 -0.579 -0.541 0.8225 0.3728 0.4296 Bcc 0.0063 3.372 1.203 1.125 -0.3979 0.9168 -0.0339 Baa -0.3153 22.813 8.140 7.610 0.2188 0.3444 0.9129 15 O(17) Bbb -0.2906 21.025 7.502 7.013 0.9678 0.0430 -0.2482 Bcc 0.6058 -43.838 -15.642 -14.623 -0.1247 0.9378 -0.3239 Baa -0.0469 3.391 1.210 1.131 0.6042 0.7346 -0.3087 16 O(17) Bbb -0.0087 0.628 0.224 0.209 0.2871 0.1607 0.9443 Bcc 0.0555 -4.018 -1.434 -1.340 0.7433 -0.6592 -0.1138 Baa -0.0049 -2.608 -0.931 -0.870 0.0415 0.8032 -0.5942 17 H(1) Bbb -0.0035 -1.848 -0.659 -0.616 -0.2869 0.5793 0.7630 Bcc 0.0084 4.456 1.590 1.486 0.9571 0.1389 0.2544 Baa -0.0083 -4.416 -1.576 -1.473 0.6775 -0.2822 0.6792 18 H(1) Bbb -0.0021 -1.102 -0.393 -0.368 0.4568 0.8852 -0.0880 Bcc 0.0103 5.518 1.969 1.841 -0.5764 0.3699 0.7287 Baa -0.1886 13.650 4.871 4.553 0.7201 -0.5414 0.4339 19 O(17) Bbb -0.1166 8.438 3.011 2.815 0.3984 0.8347 0.3803 Bcc 0.3053 -22.088 -7.882 -7.368 -0.5681 -0.1010 0.8167 Baa -1.0254 74.194 26.474 24.748 0.1995 0.4004 0.8943 20 O(17) Bbb -1.0126 73.269 26.144 24.440 0.7002 -0.6967 0.1557 Bcc 2.0379 -147.463 -52.619 -49.188 0.6855 0.5952 -0.4194 --------------------------------------------------------------------------------- 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 ----2006.9793 -7.0116 -3.4134 -0.0009 0.0005 0.0011 Low frequencies --- 6.3307 71.4571 116.6623 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 41.0400496 88.4906049 42.5968183 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 -- -2006.9792 71.4546 116.6526 Red. masses -- 1.1165 4.8048 2.3796 Frc consts -- 2.6498 0.0145 0.0191 IR Inten -- 1210.3457 7.1306 0.2136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.05 -0.16 0.05 0.07 -0.13 -0.02 2 1 0.00 0.00 -0.02 0.13 -0.15 0.01 0.08 -0.14 -0.09 3 1 0.00 0.00 -0.01 0.01 -0.13 0.07 0.08 -0.16 0.01 4 1 0.00 0.00 0.01 0.04 -0.24 0.07 0.08 -0.15 0.03 5 6 0.01 -0.06 0.00 0.01 -0.10 0.05 0.03 -0.02 -0.01 6 1 0.47 0.85 -0.23 -0.04 -0.10 0.07 0.00 -0.01 0.08 7 6 0.00 0.01 0.00 -0.01 -0.06 0.00 0.01 0.03 -0.05 8 6 0.00 0.00 0.00 0.08 0.04 0.03 0.04 0.04 -0.09 9 1 0.00 0.00 0.00 0.07 0.06 0.02 0.24 0.22 -0.11 10 1 -0.01 0.01 0.00 0.05 0.13 0.02 0.00 -0.10 -0.32 11 6 0.00 0.00 0.00 0.21 0.01 0.05 -0.14 -0.01 0.21 12 1 0.00 0.00 0.00 0.28 -0.02 0.05 -0.41 -0.19 0.23 13 1 0.00 0.00 0.00 0.25 0.08 0.10 -0.07 0.02 0.13 14 1 0.00 0.00 0.00 0.22 -0.06 0.01 -0.06 0.08 0.49 15 8 0.00 0.01 0.01 -0.03 -0.05 0.05 0.01 0.05 -0.05 16 8 0.00 0.00 0.00 -0.14 0.34 -0.09 0.03 -0.01 -0.04 17 1 0.00 -0.01 -0.01 0.08 0.56 -0.10 0.01 0.10 0.05 18 1 0.00 0.00 0.00 -0.04 -0.12 0.01 -0.03 0.04 -0.05 19 8 0.02 -0.02 0.00 -0.05 -0.01 -0.08 0.00 0.03 -0.04 20 8 -0.05 -0.02 0.01 -0.11 -0.08 -0.04 -0.04 0.02 0.07 4 5 6 A A A Frequencies -- 135.8422 178.9710 188.0928 Red. masses -- 3.3691 1.2613 2.6593 Frc consts -- 0.0366 0.0238 0.0554 IR Inten -- 8.6595 105.7813 16.9264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.17 -0.02 0.01 -0.01 0.03 -0.03 0.14 -0.08 2 1 -0.21 -0.25 -0.21 0.03 0.00 0.03 -0.11 0.15 0.01 3 1 0.09 -0.38 0.07 -0.01 0.01 0.03 0.04 0.14 -0.17 4 1 0.01 -0.04 0.04 0.00 -0.04 0.03 0.00 0.26 -0.08 5 6 -0.03 0.04 0.01 0.01 0.00 0.03 -0.04 -0.01 -0.10 6 1 0.05 0.07 0.11 0.01 0.00 0.00 -0.01 -0.01 -0.09 7 6 -0.02 -0.02 0.00 0.01 0.01 0.03 -0.02 -0.03 -0.07 8 6 -0.03 0.02 0.09 -0.01 -0.01 0.03 0.03 0.01 -0.08 9 1 -0.15 0.01 0.09 -0.03 -0.04 0.03 0.08 0.10 -0.09 10 1 -0.01 0.09 0.21 0.00 -0.02 0.06 0.00 0.07 -0.14 11 6 0.13 0.00 0.05 -0.05 0.02 -0.03 0.16 -0.05 0.07 12 1 0.41 -0.03 0.05 -0.03 0.06 -0.03 0.06 -0.16 0.08 13 1 0.05 0.03 0.26 -0.09 -0.03 -0.04 0.29 0.08 0.05 14 1 0.05 -0.03 -0.19 -0.07 0.04 -0.07 0.24 -0.14 0.21 15 8 -0.11 0.23 -0.10 0.03 -0.01 0.01 -0.09 -0.03 -0.04 16 8 0.00 -0.09 0.10 0.03 -0.06 -0.05 -0.06 -0.04 0.03 17 1 -0.20 -0.02 0.28 0.06 0.83 0.50 -0.08 0.49 0.39 18 1 -0.03 -0.11 0.00 0.00 -0.01 0.03 0.02 0.05 -0.08 19 8 0.05 -0.02 -0.10 0.00 0.02 -0.01 -0.01 -0.07 0.07 20 8 0.05 0.01 -0.04 -0.01 -0.01 -0.05 0.04 0.03 0.14 7 8 9 A A A Frequencies -- 207.2625 230.5393 246.4440 Red. masses -- 1.3528 1.2580 3.2744 Frc consts -- 0.0342 0.0394 0.1172 IR Inten -- 1.2080 0.7137 0.7902 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.04 0.00 0.01 0.04 -0.11 0.06 0.12 2 1 0.22 0.05 -0.01 0.55 0.15 0.13 -0.47 -0.01 0.11 3 1 0.03 0.11 -0.09 -0.38 0.40 0.04 0.07 -0.16 0.16 4 1 0.07 -0.10 -0.01 -0.14 -0.52 -0.06 -0.05 0.41 0.09 5 6 0.02 -0.01 -0.05 -0.02 0.03 0.04 -0.02 0.03 0.13 6 1 -0.02 -0.02 -0.02 0.02 0.04 0.05 0.01 0.02 0.16 7 6 0.01 0.01 -0.05 -0.03 -0.01 0.00 -0.06 -0.02 -0.02 8 6 -0.04 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.08 9 1 -0.12 0.02 0.01 0.00 0.01 -0.01 0.05 0.04 -0.09 10 1 0.00 -0.03 0.09 -0.03 0.02 -0.02 -0.04 0.02 -0.15 11 6 -0.04 0.00 0.03 0.03 -0.02 0.01 0.03 -0.03 -0.01 12 1 0.48 -0.13 0.03 -0.01 -0.02 0.01 0.26 -0.14 0.00 13 1 -0.33 -0.06 0.47 0.08 0.02 -0.02 -0.08 -0.01 0.23 14 1 -0.26 0.17 -0.41 0.06 -0.07 0.04 -0.06 0.05 -0.18 15 8 0.00 -0.04 -0.01 -0.02 0.05 0.01 0.08 -0.02 0.09 16 8 0.00 0.01 0.02 -0.02 -0.04 -0.04 0.01 -0.05 -0.14 17 1 0.00 0.02 0.02 -0.02 -0.03 -0.04 0.12 0.02 -0.17 18 1 0.04 0.02 -0.05 -0.07 -0.04 0.00 -0.24 -0.13 -0.01 19 8 -0.01 0.01 0.00 0.03 -0.02 -0.04 0.07 -0.01 -0.20 20 8 -0.03 0.02 0.07 0.03 0.02 0.02 -0.01 0.04 0.14 10 11 12 A A A Frequencies -- 284.3358 316.2041 343.3735 Red. masses -- 2.2243 3.1240 5.4721 Frc consts -- 0.1060 0.1840 0.3801 IR Inten -- 0.0356 0.8054 3.5014 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 -0.03 0.24 0.07 0.10 -0.04 0.16 0.04 2 1 0.09 0.01 -0.04 0.15 0.03 0.04 -0.01 0.25 0.34 3 1 0.20 0.00 -0.11 0.52 -0.05 -0.11 -0.13 0.35 -0.07 4 1 0.16 0.08 0.06 0.36 0.26 0.41 -0.08 0.20 -0.12 5 6 0.01 0.00 -0.05 -0.05 0.05 0.05 0.10 -0.05 0.03 6 1 -0.03 -0.02 0.02 -0.03 0.06 0.02 -0.14 -0.26 0.15 7 6 -0.01 -0.02 -0.04 -0.07 0.00 0.03 0.06 -0.08 0.05 8 6 -0.12 -0.02 0.16 -0.05 -0.03 -0.03 0.09 -0.13 -0.01 9 1 -0.37 -0.08 0.17 0.00 -0.03 -0.03 0.15 -0.17 0.00 10 1 -0.04 0.01 0.41 -0.08 0.01 -0.06 0.09 -0.16 -0.05 11 6 -0.01 0.00 -0.01 0.05 -0.07 0.02 0.02 -0.13 -0.03 12 1 -0.31 0.21 -0.03 0.11 -0.13 0.02 0.04 -0.14 -0.03 13 1 0.22 0.05 -0.36 0.09 0.02 0.09 -0.03 -0.17 0.00 14 1 0.15 -0.23 0.21 0.06 -0.13 -0.01 -0.01 -0.07 -0.04 15 8 0.02 -0.03 -0.02 -0.03 0.10 0.00 0.05 0.24 -0.15 16 8 0.02 0.01 -0.01 -0.06 -0.08 -0.16 0.17 0.06 0.05 17 1 0.02 0.00 -0.02 -0.03 -0.12 -0.21 -0.02 -0.04 0.12 18 1 0.05 -0.14 -0.03 -0.06 0.08 0.02 0.06 -0.11 0.05 19 8 0.02 0.00 -0.13 -0.07 -0.02 0.11 -0.10 0.02 -0.03 20 8 -0.05 0.04 0.12 0.00 -0.02 -0.08 -0.28 -0.14 0.05 13 14 15 A A A Frequencies -- 376.2245 474.1853 573.9215 Red. masses -- 3.5333 6.0699 2.5400 Frc consts -- 0.2947 0.8041 0.4929 IR Inten -- 0.5901 5.6000 0.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.03 0.00 0.01 0.05 0.02 0.01 -0.07 2 1 0.01 0.11 0.22 0.04 0.04 0.14 0.17 -0.02 -0.29 3 1 0.10 0.14 -0.12 0.02 0.07 -0.05 0.14 -0.06 -0.14 4 1 0.07 0.18 0.05 0.02 0.03 0.09 0.08 -0.10 0.22 5 6 0.01 -0.10 0.00 -0.04 -0.03 0.02 -0.12 0.09 -0.04 6 1 0.04 -0.14 0.04 -0.04 -0.01 0.05 -0.04 0.14 -0.14 7 6 0.09 -0.07 0.03 -0.21 -0.08 -0.08 -0.11 -0.10 0.17 8 6 0.19 0.09 0.08 -0.17 0.19 -0.05 0.11 -0.04 0.07 9 1 0.22 0.10 0.08 -0.23 0.31 -0.06 0.52 -0.05 0.06 10 1 0.16 0.07 0.00 -0.21 0.33 -0.05 -0.06 0.03 -0.34 11 6 -0.07 0.21 -0.02 -0.02 0.22 0.02 0.00 0.00 -0.01 12 1 -0.13 0.37 -0.04 0.00 0.21 0.02 0.03 0.13 -0.02 13 1 -0.26 -0.06 -0.13 0.01 0.27 0.04 -0.10 -0.15 -0.06 14 1 -0.16 0.42 -0.06 -0.01 0.16 0.01 -0.06 0.08 -0.10 15 8 -0.13 0.04 -0.05 0.12 0.04 -0.07 0.03 -0.04 -0.03 16 8 -0.14 -0.07 -0.06 0.23 0.09 0.04 0.07 0.03 0.02 17 1 -0.15 -0.10 -0.07 0.12 0.04 0.08 0.03 0.02 0.04 18 1 0.11 -0.18 0.04 -0.29 -0.04 -0.09 -0.06 -0.30 0.18 19 8 0.06 -0.07 -0.05 -0.07 -0.28 0.05 -0.06 -0.04 -0.05 20 8 0.02 -0.10 0.06 0.09 -0.17 0.00 0.01 0.10 0.02 16 17 18 A A A Frequencies -- 629.1974 676.0346 783.8989 Red. masses -- 4.3333 5.3632 1.8734 Frc consts -- 1.0107 1.4441 0.6783 IR Inten -- 10.4779 8.5906 3.9001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.18 -0.01 0.03 -0.08 0.06 0.00 -0.11 2 1 -0.02 -0.09 -0.66 0.15 0.03 -0.24 -0.12 0.01 0.09 3 1 -0.10 -0.20 0.22 0.13 -0.01 -0.19 -0.08 0.06 -0.02 4 1 -0.05 -0.18 -0.28 0.07 -0.04 0.23 -0.02 0.12 -0.45 5 6 0.04 0.28 -0.03 -0.13 0.09 -0.03 0.15 -0.09 0.02 6 1 -0.08 0.05 -0.02 -0.07 -0.11 0.07 0.03 -0.08 0.08 7 6 0.06 -0.04 -0.09 -0.02 0.13 0.21 -0.04 -0.03 0.07 8 6 0.05 0.00 0.01 -0.14 0.04 -0.04 -0.11 0.01 0.03 9 1 -0.01 0.05 0.01 0.23 0.01 -0.05 0.34 0.18 0.01 10 1 0.07 0.00 0.05 -0.24 0.03 -0.34 -0.24 -0.10 -0.43 11 6 0.00 0.03 0.01 -0.01 0.01 0.00 -0.02 0.02 0.01 12 1 -0.05 0.08 0.00 0.13 -0.06 0.00 0.18 0.21 -0.01 13 1 -0.05 -0.06 -0.04 0.14 0.23 0.10 0.13 0.16 -0.05 14 1 -0.02 0.10 0.01 0.05 -0.20 -0.05 0.01 -0.30 -0.18 15 8 0.05 0.10 0.25 -0.01 -0.07 -0.07 0.00 0.04 0.05 16 8 -0.03 -0.05 -0.04 -0.01 0.01 0.03 -0.04 -0.02 -0.01 17 1 0.11 0.06 -0.07 -0.05 -0.01 0.04 0.02 0.00 -0.04 18 1 0.11 -0.06 -0.09 -0.05 0.19 0.20 -0.01 -0.11 0.07 19 8 -0.04 -0.10 0.03 0.28 0.13 -0.03 -0.01 0.01 0.00 20 8 -0.09 -0.16 0.03 -0.06 -0.31 0.04 0.01 0.04 -0.01 19 20 21 A A A Frequencies -- 844.0724 928.7821 959.9073 Red. masses -- 1.5820 2.0499 1.7376 Frc consts -- 0.6641 1.0419 0.9433 IR Inten -- 6.9956 8.1716 12.3554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.12 0.05 0.06 0.12 -0.07 -0.02 -0.02 2 1 0.01 -0.02 -0.01 -0.09 -0.06 -0.23 0.13 0.03 0.03 3 1 -0.02 -0.06 0.18 -0.12 -0.17 0.57 0.11 0.05 -0.32 4 1 -0.02 -0.06 0.20 -0.06 -0.15 -0.12 0.03 0.01 0.31 5 6 -0.04 0.06 -0.03 0.10 0.08 -0.03 -0.06 -0.04 -0.01 6 1 -0.01 0.04 -0.06 0.01 0.00 -0.18 -0.01 -0.06 -0.06 7 6 0.07 0.02 -0.12 0.03 -0.07 0.06 0.13 -0.01 0.01 8 6 -0.01 -0.01 0.06 -0.05 -0.02 -0.04 -0.03 -0.05 -0.03 9 1 0.26 0.36 0.02 0.02 -0.25 -0.02 0.04 -0.23 -0.02 10 1 -0.05 -0.31 -0.28 -0.07 0.03 -0.05 0.06 -0.33 -0.02 11 6 -0.02 -0.02 0.04 -0.02 0.08 -0.03 -0.05 0.12 -0.02 12 1 0.19 0.42 -0.01 0.01 -0.25 0.01 0.15 -0.15 0.01 13 1 0.09 -0.04 -0.20 0.09 0.33 0.21 0.22 0.54 0.21 14 1 -0.03 -0.32 -0.27 0.07 0.03 0.14 0.10 -0.19 0.08 15 8 0.00 -0.02 -0.04 0.03 -0.05 -0.11 -0.03 0.03 0.07 16 8 0.00 0.01 0.01 -0.08 -0.01 0.03 0.05 0.00 -0.02 17 1 -0.03 -0.01 0.02 -0.09 -0.01 0.03 0.05 0.01 -0.02 18 1 0.17 0.04 -0.13 0.16 -0.20 0.06 0.20 -0.11 0.01 19 8 -0.01 -0.01 0.01 0.00 -0.04 0.00 -0.01 -0.05 -0.01 20 8 -0.01 -0.01 0.00 -0.03 0.03 0.00 -0.02 0.04 0.00 22 23 24 A A A Frequencies -- 996.7243 1018.1654 1049.1002 Red. masses -- 6.7235 5.3790 4.1010 Frc consts -- 3.9355 3.2854 2.6593 IR Inten -- 30.9907 4.9088 6.8168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.07 -0.07 -0.02 -0.04 -0.01 0.05 0.01 2 1 0.10 0.05 0.18 0.15 0.04 0.01 0.05 -0.01 -0.24 3 1 0.09 0.13 -0.41 0.13 0.07 -0.37 0.04 -0.09 0.10 4 1 0.05 0.13 0.12 0.04 0.04 0.26 -0.02 -0.11 0.11 5 6 -0.02 0.03 0.06 0.01 0.00 0.03 0.03 -0.07 0.00 6 1 0.03 0.20 0.21 -0.14 -0.20 0.17 -0.10 -0.23 -0.11 7 6 0.07 0.20 0.05 -0.03 -0.07 -0.04 0.08 0.17 0.08 8 6 0.05 0.06 0.04 -0.03 -0.09 -0.05 0.03 0.26 0.07 9 1 0.08 -0.06 0.05 -0.16 0.14 -0.07 0.08 0.27 0.07 10 1 0.14 -0.17 0.09 -0.04 0.03 0.01 -0.01 0.36 0.04 11 6 -0.05 -0.06 -0.04 0.06 0.06 0.07 -0.08 -0.20 -0.10 12 1 0.07 -0.19 -0.02 -0.04 0.35 0.04 -0.04 -0.44 -0.08 13 1 0.10 0.15 0.06 -0.09 -0.21 -0.13 -0.01 -0.05 0.04 14 1 0.03 -0.26 -0.01 -0.04 0.23 -0.06 -0.01 -0.33 -0.02 15 8 0.34 0.04 -0.11 0.19 0.04 -0.04 -0.06 0.00 0.02 16 8 -0.30 -0.04 0.12 -0.16 -0.02 0.06 0.04 0.00 -0.02 17 1 0.02 0.09 -0.03 0.03 0.06 -0.02 -0.01 -0.01 0.00 18 1 -0.07 0.06 0.05 -0.18 0.10 -0.04 0.15 -0.01 0.08 19 8 -0.22 -0.06 -0.11 0.26 -0.14 0.11 0.06 -0.22 -0.01 20 8 0.13 -0.09 0.05 -0.22 0.18 -0.10 -0.08 0.08 -0.03 25 26 27 A A A Frequencies -- 1060.7925 1072.0067 1132.0513 Red. masses -- 1.5134 2.2582 2.0773 Frc consts -- 1.0034 1.5290 1.5685 IR Inten -- 7.5300 22.3201 3.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.04 0.10 -0.05 0.00 -0.04 0.05 0.02 2 1 -0.09 0.00 0.49 -0.24 -0.03 0.34 0.09 0.01 -0.22 3 1 -0.08 0.15 -0.13 -0.18 0.13 0.13 0.08 -0.12 0.05 4 1 0.02 0.19 -0.10 0.00 0.16 -0.50 -0.02 -0.14 0.22 5 6 -0.05 0.07 -0.09 -0.07 0.07 0.00 0.05 -0.10 -0.03 6 1 -0.03 0.10 0.06 -0.10 0.12 0.22 -0.03 -0.13 -0.09 7 6 0.03 -0.04 -0.04 -0.04 0.19 0.03 0.04 0.15 0.01 8 6 -0.05 0.03 0.05 0.05 -0.10 0.02 -0.12 -0.10 0.02 9 1 0.20 -0.06 0.05 0.10 -0.27 0.03 0.23 -0.24 0.02 10 1 -0.22 0.31 -0.20 0.12 -0.30 0.05 -0.27 0.10 -0.23 11 6 0.02 -0.02 -0.05 0.01 0.05 0.02 0.12 0.04 0.02 12 1 -0.11 -0.23 -0.03 0.06 0.08 0.02 -0.20 0.09 0.02 13 1 -0.09 -0.06 0.08 0.04 0.07 0.02 -0.20 -0.32 0.00 14 1 0.01 0.18 0.11 0.02 0.03 0.02 -0.01 0.47 0.08 15 8 0.03 0.01 0.03 -0.05 -0.04 -0.02 -0.01 0.03 0.03 16 8 -0.01 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 17 1 0.05 0.03 -0.02 -0.03 -0.01 0.03 0.04 0.01 -0.03 18 1 0.45 -0.17 -0.04 -0.11 0.28 0.02 0.20 0.18 -0.01 19 8 0.02 0.01 0.01 0.02 -0.13 -0.03 -0.05 -0.04 -0.05 20 8 -0.01 0.00 0.00 -0.04 0.02 -0.02 0.03 -0.01 0.01 28 29 30 A A A Frequencies -- 1181.1210 1208.2756 1235.8387 Red. masses -- 1.8382 1.9251 2.1211 Frc consts -- 1.5108 1.6559 1.9087 IR Inten -- 4.7029 45.9499 34.1742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 -0.04 -0.01 -0.04 -0.08 -0.08 0.01 2 1 0.05 0.01 -0.27 0.14 0.05 0.01 0.20 0.06 0.27 3 1 0.07 -0.07 0.03 0.07 0.01 -0.17 0.06 0.02 -0.24 4 1 -0.03 -0.10 0.04 0.03 0.07 0.15 0.06 0.15 0.30 5 6 0.00 -0.05 0.05 0.11 0.11 0.08 0.22 0.13 -0.02 6 1 -0.02 0.12 0.64 0.03 0.31 0.78 0.02 -0.08 -0.49 7 6 -0.09 0.00 -0.15 0.11 -0.01 0.04 -0.07 0.04 -0.04 8 6 0.04 -0.01 0.14 -0.06 0.01 -0.06 0.02 -0.02 0.08 9 1 0.33 -0.18 0.15 -0.11 0.12 -0.07 0.14 -0.05 0.08 10 1 -0.03 -0.07 -0.12 -0.06 0.08 0.00 0.00 -0.09 -0.04 11 6 -0.02 0.02 -0.08 0.02 -0.01 0.02 0.00 0.01 -0.04 12 1 -0.02 -0.33 -0.04 -0.05 0.11 0.01 -0.01 -0.13 -0.02 13 1 -0.01 0.16 0.17 -0.02 -0.10 -0.05 -0.01 0.06 0.08 14 1 0.08 -0.01 0.16 -0.04 0.08 -0.05 0.04 0.02 0.08 15 8 0.01 -0.02 -0.02 -0.08 -0.09 -0.05 -0.05 -0.03 0.00 16 8 0.00 0.00 0.00 0.03 0.01 -0.02 0.00 0.00 -0.01 17 1 -0.01 -0.01 0.00 -0.12 -0.05 0.05 -0.05 -0.02 0.01 18 1 -0.06 0.02 -0.15 0.09 -0.19 0.06 -0.53 0.03 -0.02 19 8 0.04 0.03 0.04 -0.05 -0.03 0.00 0.00 -0.01 0.01 20 8 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.01 31 32 33 A A A Frequencies -- 1255.7723 1304.6832 1329.3219 Red. masses -- 2.0412 1.3626 1.2887 Frc consts -- 1.8965 1.3665 1.3417 IR Inten -- 3.5195 3.6714 8.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.01 2 1 -0.08 -0.03 -0.07 -0.01 0.01 0.06 0.02 -0.01 -0.05 3 1 -0.03 0.08 -0.06 -0.03 -0.04 0.10 0.02 0.03 -0.08 4 1 0.00 0.03 -0.24 0.02 -0.03 0.11 0.00 0.03 -0.05 5 6 -0.10 0.02 0.20 0.02 -0.01 -0.11 0.00 0.02 0.08 6 1 0.07 -0.11 -0.41 -0.01 0.07 0.23 0.02 -0.01 -0.12 7 6 0.12 -0.01 -0.04 -0.02 -0.04 0.08 0.03 -0.06 0.00 8 6 -0.08 0.00 0.05 -0.01 -0.02 0.02 0.03 -0.08 0.03 9 1 0.05 0.39 0.02 -0.16 0.64 -0.02 0.00 0.17 0.01 10 1 -0.04 -0.34 -0.11 0.10 -0.43 0.00 -0.16 0.49 -0.05 11 6 0.07 0.01 -0.07 0.03 0.01 -0.07 -0.04 0.01 -0.01 12 1 -0.18 -0.21 -0.04 -0.10 -0.17 -0.05 0.08 0.01 -0.01 13 1 -0.11 -0.08 0.13 -0.07 0.02 0.14 0.06 0.16 0.06 14 1 0.05 0.26 0.14 0.07 0.15 0.14 0.01 -0.06 0.06 15 8 0.00 -0.02 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.02 16 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 17 1 -0.15 -0.04 0.07 0.11 0.03 -0.05 -0.11 -0.03 0.05 18 1 -0.26 -0.24 -0.01 -0.02 0.34 0.07 0.15 0.75 -0.05 19 8 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.01 -0.04 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1371.4962 1408.1620 1418.6112 Red. masses -- 1.3630 1.3887 1.3402 Frc consts -- 1.5106 1.6224 1.5891 IR Inten -- 1.7685 9.2672 25.2845 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.02 -0.02 0.11 0.00 -0.01 0.08 2 1 -0.12 0.02 0.15 0.12 -0.11 -0.41 -0.01 -0.10 -0.27 3 1 -0.10 -0.05 0.20 0.19 0.18 -0.39 0.09 0.17 -0.24 4 1 0.04 -0.09 0.14 -0.12 0.13 -0.39 -0.08 0.04 -0.25 5 6 -0.04 -0.02 -0.07 0.02 0.00 -0.01 -0.01 0.01 -0.04 6 1 0.01 0.00 0.13 -0.05 0.00 -0.03 0.05 0.03 0.08 7 6 0.09 0.05 -0.01 -0.05 0.07 0.01 0.09 -0.06 0.01 8 6 0.02 -0.11 0.01 0.03 -0.09 -0.01 -0.03 0.06 0.01 9 1 -0.02 0.26 -0.01 -0.08 0.38 -0.04 0.10 -0.26 0.03 10 1 -0.16 0.50 -0.01 0.00 0.15 0.08 -0.03 -0.03 -0.05 11 6 -0.04 0.00 -0.01 -0.01 0.03 -0.01 0.01 -0.01 0.01 12 1 0.12 0.06 -0.01 0.05 -0.10 0.00 -0.08 0.04 0.00 13 1 0.06 0.14 0.04 -0.03 0.01 -0.01 -0.01 -0.03 0.03 14 1 0.01 0.00 0.10 0.04 -0.07 0.04 -0.02 0.00 -0.06 15 8 0.00 0.01 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.02 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 17 1 0.13 0.03 -0.06 0.04 0.01 -0.02 0.52 0.13 -0.24 18 1 -0.57 -0.31 0.03 0.20 -0.34 0.02 -0.44 0.27 0.00 19 8 -0.01 0.01 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1427.2954 1433.1210 1480.7501 Red. masses -- 1.3069 1.2290 1.0587 Frc consts -- 1.5687 1.4872 1.3677 IR Inten -- 60.0239 5.5259 9.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 -0.01 0.00 0.01 0.04 -0.02 0.00 2 1 0.07 0.07 0.15 0.03 0.00 -0.02 -0.45 -0.18 -0.28 3 1 -0.06 -0.12 0.16 0.08 -0.03 -0.06 -0.40 0.51 -0.11 4 1 0.06 0.03 0.12 -0.03 -0.03 -0.07 0.14 -0.01 0.39 5 6 0.01 0.02 0.09 0.01 0.00 0.01 0.03 0.00 0.01 6 1 -0.01 -0.02 -0.11 -0.01 0.00 -0.02 0.01 -0.01 0.00 7 6 -0.05 0.02 -0.01 -0.03 0.01 -0.01 -0.02 0.01 0.00 8 6 0.02 -0.03 -0.01 0.00 0.01 0.00 0.02 0.00 0.01 9 1 -0.04 0.11 -0.01 0.02 0.00 0.00 -0.18 -0.04 0.01 10 1 0.02 0.01 0.03 0.04 -0.06 0.03 -0.04 -0.03 -0.16 11 6 0.00 0.01 0.00 -0.02 -0.13 -0.04 0.00 -0.01 0.00 12 1 0.03 -0.06 0.00 0.04 0.56 -0.09 0.02 0.05 -0.01 13 1 0.00 -0.01 -0.04 0.26 0.40 0.30 -0.01 0.01 0.03 14 1 0.01 -0.03 0.00 -0.11 0.49 0.22 0.01 0.01 0.04 15 8 -0.05 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.76 0.18 -0.35 0.04 0.01 -0.02 0.02 0.00 -0.01 18 1 0.33 -0.08 -0.02 0.10 -0.07 -0.01 0.08 -0.03 0.00 19 8 0.01 0.00 0.00 0.01 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 -- 1493.9695 1505.0009 1510.8990 Red. masses -- 1.0482 1.0441 1.0425 Frc consts -- 1.3784 1.3934 1.4022 IR Inten -- 5.7408 1.0959 6.8790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 0.38 0.00 -0.24 0.26 0.04 -0.05 0.15 0.00 -0.09 3 1 -0.34 0.08 0.28 -0.04 -0.07 0.11 -0.07 0.00 0.07 4 1 0.15 0.60 0.07 0.02 0.24 -0.07 0.03 0.18 -0.02 5 6 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 6 1 0.02 -0.01 0.03 0.01 0.00 0.01 0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 6 -0.01 -0.01 -0.01 0.02 0.02 0.01 0.00 0.01 0.03 9 1 0.18 0.03 -0.01 -0.37 -0.15 0.02 -0.16 -0.01 0.03 10 1 0.04 0.05 0.17 -0.10 -0.06 -0.36 -0.06 -0.07 -0.19 11 6 0.02 -0.01 0.00 -0.02 0.01 -0.03 -0.03 -0.01 0.03 12 1 -0.24 0.06 0.00 0.33 0.21 -0.04 0.30 -0.34 0.05 13 1 0.01 0.09 0.16 -0.25 -0.21 0.08 0.35 0.09 -0.52 14 1 -0.04 -0.05 -0.16 0.21 -0.14 0.45 -0.19 0.44 -0.06 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.03 0.00 0.00 -0.02 -0.01 0.01 -0.04 0.02 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 -- 1516.9265 1779.3894 3031.2502 Red. masses -- 1.0893 1.0446 1.0834 Frc consts -- 1.4769 1.9487 5.8651 IR Inten -- 7.9758 14.9093 22.0852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 -0.03 -0.06 0.00 0.00 0.01 0.01 -0.03 0.01 3 1 -0.09 0.09 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 4 1 0.03 0.02 0.07 -0.01 -0.01 -0.01 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.89 -0.44 0.14 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 -0.08 8 6 -0.06 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.50 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.11 10 1 0.13 -0.01 0.46 0.00 0.00 0.00 0.03 0.01 -0.01 11 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.47 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 13 1 -0.08 -0.18 -0.20 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 0.11 0.07 0.40 0.00 0.00 0.00 -0.02 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.04 0.00 0.04 0.00 0.00 0.03 0.06 0.99 19 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3047.9689 3055.4035 3066.7651 Red. masses -- 1.0436 1.0363 1.0600 Frc consts -- 5.7124 5.7001 5.8737 IR Inten -- 8.5117 18.6457 16.9861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.17 0.80 -0.19 -0.01 0.03 -0.01 0.01 -0.04 0.01 3 1 -0.25 -0.25 -0.21 -0.01 -0.01 -0.01 0.01 0.01 0.01 4 1 0.32 -0.08 -0.08 0.01 0.00 0.00 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.03 9 1 0.00 0.00 0.04 0.00 -0.01 -0.05 -0.01 0.05 0.67 10 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.66 0.18 -0.25 11 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.01 0.00 0.00 12 1 0.00 0.00 -0.02 0.00 0.05 0.64 0.00 0.00 0.01 13 1 0.01 -0.01 0.01 -0.35 0.31 -0.19 -0.08 0.07 -0.04 14 1 -0.03 -0.01 0.01 0.51 0.16 -0.20 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.05 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 -- 3103.9354 3129.3402 3133.3486 Red. masses -- 1.1029 1.1027 1.0925 Frc consts -- 6.2606 6.3622 6.3196 IR Inten -- 3.2107 36.2013 7.1459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.03 2 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.10 0.48 -0.12 3 1 0.00 0.00 0.00 0.02 0.02 0.02 0.45 0.42 0.37 4 1 -0.01 0.00 0.00 -0.04 0.01 0.01 -0.42 0.07 0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 0.01 -0.07 0.02 0.00 -0.04 0.00 0.00 0.00 9 1 0.01 0.05 0.63 0.01 0.03 0.35 0.00 0.00 -0.02 10 1 -0.54 -0.15 0.19 -0.28 -0.08 0.10 0.00 0.00 0.00 11 6 -0.02 -0.01 0.04 0.03 0.02 -0.07 0.01 -0.01 0.01 12 1 -0.01 -0.03 -0.32 0.01 0.06 0.65 0.00 -0.01 -0.06 13 1 -0.04 0.03 -0.01 0.16 -0.13 0.07 -0.09 0.08 -0.05 14 1 0.31 0.10 -0.11 -0.49 -0.16 0.17 -0.04 -0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3135.6928 3169.3290 3830.0346 Red. masses -- 1.1019 1.1019 1.0683 Frc consts -- 6.3835 6.5210 9.2335 IR Inten -- 24.8311 3.0198 68.2820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.09 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.02 0.08 -0.02 -0.01 -0.06 0.01 0.00 0.00 0.00 3 1 0.07 0.06 0.06 0.33 0.33 0.28 0.00 0.00 0.00 4 1 -0.06 0.01 0.02 0.78 -0.17 -0.22 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.11 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.02 0.19 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.56 -0.51 0.30 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.45 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.47 -0.73 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1047.341651282.318751867.85197 X 0.97749 -0.21069 -0.01154 Y 0.21076 0.97752 0.00599 Z 0.01002 -0.00829 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08270 0.06754 0.04637 Rotational constants (GHZ): 1.72316 1.40740 0.96621 1 imaginary frequencies ignored. Zero-point vibrational energy 421432.1 (Joules/Mol) 100.72468 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.81 167.84 195.45 257.50 270.62 (Kelvin) 298.20 331.69 354.58 409.10 454.95 494.04 541.30 682.25 825.74 905.27 972.66 1127.85 1214.43 1336.31 1381.09 1434.06 1464.91 1509.42 1526.24 1542.38 1628.77 1699.37 1738.44 1778.09 1806.77 1877.15 1912.60 1973.27 2026.03 2041.06 2053.56 2061.94 2130.47 2149.49 2165.36 2173.84 2182.52 2560.14 4361.29 4385.34 4396.04 4412.39 4465.87 4502.42 4508.18 4511.56 4559.95 5510.56 Zero-point correction= 0.160515 (Hartree/Particle) Thermal correction to Energy= 0.171034 Thermal correction to Enthalpy= 0.171979 Thermal correction to Gibbs Free Energy= 0.124371 Sum of electronic and zero-point Energies= -497.652095 Sum of electronic and thermal Energies= -497.641575 Sum of electronic and thermal Enthalpies= -497.640631 Sum of electronic and thermal Free Energies= -497.688239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.326 37.640 100.199 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.307 Vibrational 105.548 31.678 28.900 Vibration 1 0.598 1.968 4.113 Vibration 2 0.608 1.936 3.155 Vibration 3 0.614 1.918 2.862 Vibration 4 0.629 1.868 2.339 Vibration 5 0.633 1.856 2.247 Vibration 6 0.641 1.830 2.068 Vibration 7 0.652 1.794 1.875 Vibration 8 0.661 1.769 1.756 Vibration 9 0.683 1.703 1.507 Vibration 10 0.703 1.643 1.330 Vibration 11 0.722 1.589 1.196 Vibration 12 0.747 1.521 1.054 Vibration 13 0.831 1.307 0.726 Vibration 14 0.930 1.088 0.497 Q Log10(Q) Ln(Q) Total Bot 0.621513D-57 -57.206550 -131.722949 Total V=0 0.421760D+17 16.625066 38.280628 Vib (Bot) 0.888357D-71 -71.051413 -163.601924 Vib (Bot) 1 0.288577D+01 0.460262 1.059793 Vib (Bot) 2 0.175319D+01 0.243828 0.561436 Vib (Bot) 3 0.149851D+01 0.175659 0.404469 Vib (Bot) 4 0.112265D+01 0.050244 0.115692 Vib (Bot) 5 0.106479D+01 0.027262 0.062774 Vib (Bot) 6 0.959329D+00 -0.018032 -0.041521 Vib (Bot) 7 0.854136D+00 -0.068473 -0.157665 Vib (Bot) 8 0.793278D+00 -0.100575 -0.231582 Vib (Bot) 9 0.674623D+00 -0.170939 -0.393602 Vib (Bot) 10 0.595840D+00 -0.224870 -0.517783 Vib (Bot) 11 0.539610D+00 -0.267920 -0.616909 Vib (Bot) 12 0.481844D+00 -0.317094 -0.730136 Vib (Bot) 13 0.354457D+00 -0.450436 -1.037168 Vib (Bot) 14 0.267125D+00 -0.573286 -1.320039 Vib (V=0) 0.602841D+03 2.780203 6.401654 Vib (V=0) 1 0.342877D+01 0.535138 1.232202 Vib (V=0) 2 0.232309D+01 0.366067 0.842899 Vib (V=0) 3 0.207972D+01 0.318005 0.732234 Vib (V=0) 4 0.172896D+01 0.237785 0.547520 Vib (V=0) 5 0.167634D+01 0.224361 0.516611 Vib (V=0) 6 0.158181D+01 0.199154 0.458569 Vib (V=0) 7 0.148972D+01 0.173105 0.398589 Vib (V=0) 8 0.143770D+01 0.157670 0.363048 Vib (V=0) 9 0.133971D+01 0.127011 0.292455 Vib (V=0) 10 0.127783D+01 0.106474 0.245166 Vib (V=0) 11 0.123565D+01 0.091895 0.211596 Vib (V=0) 12 0.119439D+01 0.077145 0.177633 Vib (V=0) 13 0.111289D+01 0.046454 0.106964 Vib (V=0) 14 0.106688D+01 0.028117 0.064741 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.566970D+06 5.753560 13.248061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001067 -0.000002460 -0.000000546 2 1 0.000002156 -0.000004535 -0.000003842 3 1 0.000001907 -0.000001943 -0.000000530 4 1 -0.000000507 0.000000989 -0.000002226 5 6 0.000004442 0.000005792 0.000007596 6 1 -0.000003563 -0.000000461 -0.000008431 7 6 0.000002186 0.000002339 0.000000277 8 6 0.000000260 0.000001668 -0.000001634 9 1 -0.000008184 -0.000005457 0.000001747 10 1 0.000000394 0.000006085 0.000007603 11 6 0.000001585 0.000003147 -0.000002720 12 1 0.000000702 0.000000459 0.000001019 13 1 0.000000377 0.000000492 0.000001002 14 1 -0.000004054 0.000004256 0.000003115 15 8 0.000014578 -0.000001221 -0.000001665 16 8 -0.000009947 -0.000005904 0.000002393 17 1 -0.000001349 0.000001303 -0.000000732 18 1 -0.000004780 -0.000005050 0.000000595 19 8 0.000006593 -0.000002877 -0.000004200 20 8 -0.000003864 0.000003377 0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014578 RMS 0.000004164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020300 RMS 0.000004920 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 --- -0.09592 0.00218 0.00242 0.00335 0.00379 Eigenvalues --- 0.00613 0.00699 0.01495 0.02851 0.03463 Eigenvalues --- 0.03663 0.03889 0.04020 0.04310 0.04501 Eigenvalues --- 0.04548 0.04584 0.05219 0.06363 0.06956 Eigenvalues --- 0.07108 0.10776 0.11341 0.11676 0.12286 Eigenvalues --- 0.12404 0.13358 0.14255 0.14731 0.15283 Eigenvalues --- 0.16371 0.17777 0.19180 0.20202 0.22458 Eigenvalues --- 0.25790 0.27755 0.28859 0.29110 0.30163 Eigenvalues --- 0.30652 0.32471 0.33529 0.33578 0.33872 Eigenvalues --- 0.34021 0.34166 0.34587 0.34790 0.34871 Eigenvalues --- 0.35422 0.35772 0.47064 0.52606 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.76274 0.55332 0.17003 -0.10049 0.07944 D5 A35 D2 D8 R7 1 -0.07615 0.07396 -0.06957 -0.06517 -0.05636 Angle between quadratic step and forces= 71.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044201 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06536 0.00000 0.00000 0.00001 0.00001 2.06538 R2 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R3 2.05230 0.00000 0.00000 0.00000 0.00000 2.05229 R4 2.83379 -0.00001 0.00000 -0.00002 -0.00002 2.83377 R5 2.46958 0.00000 0.00000 0.00003 0.00003 2.46961 R6 2.91828 -0.00001 0.00000 -0.00001 -0.00001 2.91827 R7 2.60113 0.00000 0.00000 0.00003 0.00003 2.60115 R8 2.42184 0.00000 0.00000 -0.00003 -0.00003 2.42181 R9 2.86316 -0.00001 0.00000 -0.00002 -0.00002 2.86314 R10 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R11 2.67572 0.00000 0.00000 -0.00001 -0.00001 2.67571 R12 2.06150 0.00000 0.00000 0.00000 0.00000 2.06149 R13 2.06178 0.00000 0.00000 0.00000 0.00000 2.06177 R14 2.88019 -0.00001 0.00000 -0.00001 -0.00001 2.88018 R15 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R16 2.05757 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05981 0.00000 0.00000 0.00001 0.00001 2.05982 R18 2.68937 0.00001 0.00000 0.00002 0.00002 2.68939 R19 1.82011 0.00000 0.00000 0.00001 0.00001 1.82011 R20 2.63708 0.00000 0.00000 0.00002 0.00002 2.63709 A1 1.90215 0.00000 0.00000 0.00001 0.00001 1.90217 A2 1.89143 0.00000 0.00000 0.00001 0.00001 1.89145 A3 1.92931 -0.00001 0.00000 -0.00009 -0.00009 1.92922 A4 1.90346 0.00000 0.00000 0.00001 0.00001 1.90348 A5 1.89540 0.00000 0.00000 0.00003 0.00003 1.89542 A6 1.94162 0.00000 0.00000 0.00002 0.00002 1.94164 A7 1.89805 0.00001 0.00000 0.00020 0.00020 1.89825 A8 2.06417 -0.00001 0.00000 -0.00002 -0.00002 2.06415 A9 2.05181 0.00000 0.00000 -0.00006 -0.00006 2.05175 A10 1.53445 0.00000 0.00000 0.00001 0.00001 1.53446 A11 1.96499 0.00000 0.00000 -0.00007 -0.00007 1.96492 A12 1.88550 0.00000 0.00000 -0.00003 -0.00003 1.88547 A13 2.31620 0.00000 0.00000 0.00001 0.00001 2.31621 A14 2.04616 -0.00002 0.00000 -0.00013 -0.00013 2.04602 A15 1.86886 0.00000 0.00000 -0.00002 -0.00002 1.86884 A16 1.78248 0.00001 0.00000 0.00005 0.00005 1.78254 A17 1.93716 0.00001 0.00000 0.00003 0.00003 1.93719 A18 1.90272 0.00001 0.00000 0.00003 0.00003 1.90275 A19 1.91891 0.00000 0.00000 0.00005 0.00005 1.91896 A20 1.90752 0.00000 0.00000 0.00001 0.00001 1.90752 A21 1.87654 0.00000 0.00000 0.00006 0.00006 1.87660 A22 1.96296 -0.00001 0.00000 -0.00010 -0.00010 1.96286 A23 1.86312 0.00000 0.00000 0.00000 0.00000 1.86312 A24 1.93031 0.00000 0.00000 -0.00008 -0.00008 1.93023 A25 1.91996 0.00001 0.00000 0.00013 0.00013 1.92009 A26 1.93910 0.00000 0.00000 0.00002 0.00002 1.93912 A27 1.92879 0.00000 0.00000 0.00004 0.00004 1.92882 A28 1.94911 -0.00001 0.00000 -0.00010 -0.00010 1.94901 A29 1.88423 0.00000 0.00000 0.00002 0.00002 1.88424 A30 1.87575 0.00000 0.00000 0.00001 0.00001 1.87576 A31 1.88435 0.00000 0.00000 0.00001 0.00001 1.88436 A32 1.93489 0.00000 0.00000 0.00002 0.00002 1.93491 A33 1.75481 0.00000 0.00000 0.00004 0.00004 1.75485 A34 1.81911 0.00000 0.00000 0.00002 0.00002 1.81914 A35 1.62608 0.00000 0.00000 0.00002 0.00002 1.62610 D1 -3.00343 0.00000 0.00000 -0.00039 -0.00039 -3.00382 D2 -1.29321 0.00000 0.00000 -0.00027 -0.00027 -1.29348 D3 1.02137 0.00000 0.00000 -0.00043 -0.00043 1.02095 D4 -0.91750 0.00000 0.00000 -0.00041 -0.00041 -0.91792 D5 0.79271 0.00000 0.00000 -0.00029 -0.00029 0.79242 D6 3.10730 0.00000 0.00000 -0.00045 -0.00045 3.10685 D7 1.17749 0.00000 0.00000 -0.00037 -0.00037 1.17713 D8 2.88771 0.00000 0.00000 -0.00025 -0.00025 2.88746 D9 -1.08089 0.00000 0.00000 -0.00040 -0.00040 -1.08129 D10 1.86520 -0.00001 0.00000 0.00011 0.00011 1.86531 D11 -0.21554 0.00000 0.00000 0.00010 0.00010 -0.21544 D12 -2.11243 0.00000 0.00000 0.00014 0.00014 -2.11229 D13 0.71890 0.00000 0.00000 -0.00034 -0.00034 0.71857 D14 2.90794 -0.00001 0.00000 -0.00041 -0.00041 2.90753 D15 -1.35881 0.00000 0.00000 -0.00034 -0.00034 -1.35915 D16 2.64264 0.00000 0.00000 -0.00011 -0.00011 2.64254 D17 -1.45151 0.00000 0.00000 -0.00018 -0.00018 -1.45169 D18 0.56493 0.00000 0.00000 -0.00011 -0.00011 0.56482 D19 -1.66658 0.00000 0.00000 -0.00018 -0.00018 -1.66676 D20 0.52246 0.00000 0.00000 -0.00026 -0.00026 0.52220 D21 2.53889 0.00000 0.00000 -0.00019 -0.00019 2.53871 D22 0.69424 0.00000 0.00000 0.00002 0.00002 0.69426 D23 -1.53237 0.00000 0.00000 -0.00015 -0.00015 -1.53252 D24 3.08586 0.00000 0.00000 -0.00012 -0.00012 3.08574 D25 -0.24606 0.00000 0.00000 -0.00002 -0.00002 -0.24608 D26 -0.97588 0.00000 0.00000 0.00083 0.00083 -0.97505 D27 -2.99191 0.00000 0.00000 0.00079 0.00079 -2.99112 D28 1.17506 0.00000 0.00000 0.00066 0.00066 1.17572 D29 -3.13055 0.00001 0.00000 0.00093 0.00093 -3.12961 D30 1.13661 0.00001 0.00000 0.00090 0.00090 1.13750 D31 -0.97960 0.00000 0.00000 0.00076 0.00076 -0.97884 D32 1.03650 0.00000 0.00000 0.00084 0.00084 1.03733 D33 -0.97954 0.00000 0.00000 0.00080 0.00080 -0.97874 D34 -3.09574 0.00000 0.00000 0.00067 0.00067 -3.09508 D35 -0.80623 0.00000 0.00000 0.00013 0.00013 -0.80610 D36 -2.98257 0.00001 0.00000 0.00024 0.00024 -2.98233 D37 1.17339 0.00000 0.00000 0.00015 0.00015 1.17354 D38 1.01549 0.00000 0.00000 0.00017 0.00017 1.01566 D39 3.10668 0.00000 0.00000 0.00023 0.00023 3.10691 D40 -1.07856 0.00000 0.00000 0.00021 0.00021 -1.07836 D41 -3.12955 0.00000 0.00000 0.00005 0.00005 -3.12950 D42 -1.03836 0.00000 0.00000 0.00011 0.00011 -1.03825 D43 1.05958 0.00000 0.00000 0.00008 0.00008 1.05967 D44 -1.07572 0.00000 0.00000 0.00008 0.00008 -1.07564 D45 1.01548 0.00000 0.00000 0.00014 0.00014 1.01562 D46 3.11342 0.00000 0.00000 0.00011 0.00011 3.11353 D47 2.02380 0.00000 0.00000 -0.00099 -0.00099 2.02281 D48 0.61605 0.00000 0.00000 -0.00007 -0.00007 0.61598 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-2.418050D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.086 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4996 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3068 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5443 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3765 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2816 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5151 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0958 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4159 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R13 R(8,10) 1.091 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5241 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0905 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R17 R(11,14) 1.09 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4232 -DE/DX = 0.0 ! ! R19 R(16,17) 0.9632 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9853 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3711 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5411 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0604 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.5983 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.2464 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.7504 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.2682 -DE/DX = 0.0 ! ! A9 A(1,5,15) 117.5603 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.9176 -DE/DX = 0.0 ! ! A11 A(6,5,15) 112.5859 -DE/DX = 0.0 ! ! A12 A(7,5,15) 108.0313 -DE/DX = 0.0 ! ! A13 A(5,6,20) 132.7085 -DE/DX = 0.0 ! ! A14 A(5,7,8) 117.2361 -DE/DX = 0.0 ! ! A15 A(5,7,18) 107.0778 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.1288 -DE/DX = 0.0 ! ! A17 A(8,7,18) 110.9908 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.0179 -DE/DX = 0.0 ! ! A19 A(18,7,19) 109.9455 -DE/DX = 0.0 ! ! A20 A(7,8,9) 109.2928 -DE/DX = 0.0 ! ! A21 A(7,8,10) 107.518 -DE/DX = 0.0 ! ! A22 A(7,8,11) 112.4693 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.7491 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.5985 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.0058 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.1021 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.5112 -DE/DX = 0.0 ! ! A28 A(8,11,14) 111.6759 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.9582 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.4724 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9651 -DE/DX = 0.0 ! ! A32 A(5,15,16) 110.8612 -DE/DX = 0.0 ! ! A33 A(15,16,17) 100.543 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.2276 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.1673 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -172.0836 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -74.0954 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 58.5204 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -52.569 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 45.4192 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) 178.035 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 67.4654 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 165.4537 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -61.9305 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 106.8683 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -12.3494 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -121.0333 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 41.19 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 166.6127 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -77.8542 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 151.4122 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -83.1651 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 32.3679 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -95.4879 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) 29.9348 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 145.4678 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) 39.7771 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) -87.7985 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) 176.8065 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -14.0979 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) -55.9139 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -171.424 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) 67.3262 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) -179.3672 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 65.1227 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) -56.1271 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 59.3868 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) -56.1233 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -177.3731 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -46.1937 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -170.8887 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 67.2302 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 58.183 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) 177.9997 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -61.7972 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.3101 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -59.4934 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 60.7097 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.6339 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 58.1827 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.3859 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) 115.9552 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 20 hours 7 minutes 51.7 seconds. File lengths (MBytes): RWF= 1346 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 21:57:22 2017.