Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343675/Gau-32942.inp" -scrdir="/scratch/7343675/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 32947. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-16ooh-avtz-14-ts034.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.28528 -0.18861 1.8606 1 0.65788 0.27061 2.6329 1 1.81072 -1.0371 2.31214 1 2.01794 0.54344 1.51547 6 0.4137 -0.67873 0.71575 1 -0.33385 -1.40185 1.07005 6 -0.38944 0.39082 -0.08105 1 -0.2881 -0.4502 -1.1418 6 -1.81284 0.70085 0.34583 1 -2.10607 1.64884 -0.11932 1 -1.82668 0.87254 1.4335 6 -2.82678 -0.39375 -0.02229 1 -2.57219 -1.36071 0.42484 1 -3.82343 -0.11299 0.33516 1 -2.88226 -0.53233 -1.10752 8 1.24243 -1.31482 -0.26633 8 0.39587 -1.46874 -1.41392 1 1.56604 0.67346 -1.4256 8 0.22725 1.58966 -0.37313 8 1.60452 1.43175 -0.80197 Add virtual bond connecting atoms C7 and H8 Dist= 2.57D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5201 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0988 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5569 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4338 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3575 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.518 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3794 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2567 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1012 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5368 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0954 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4343 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9826 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4511 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.9813 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0276 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7324 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.135 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6181 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2798 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.0663 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.3704 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.1174 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.4373 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.7921 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.6188 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.3184 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 118.6915 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 118.3459 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.5985 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.8525 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.5326 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 135.395 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.95 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.7458 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.9431 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.3195 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.7499 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.8371 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.1881 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.8512 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.1511 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.7301 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.7272 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0366 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.7428 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.4975 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 113.0991 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.5552 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.2405 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 63.1333 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -178.1658 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.1858 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -178.4404 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -59.7396 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.9981 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -57.6243 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 61.0765 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 150.9877 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -92.8903 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 40.3809 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -84.7579 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 31.3642 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 164.6353 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 29.9127 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 146.0348 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -80.6941 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -167.5552 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 71.1263 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -41.1661 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -13.6332 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -133.6098 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 105.2225 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 163.8414 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 48.8895 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -73.9843 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -96.3681 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 148.68 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 25.8061 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 26.0655 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -88.8863 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 148.2398 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 42.233 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -54.4983 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -179.8213 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -9.6203 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.9334 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.7294 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.7561 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.8883 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -60.0923 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 59.4223 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -63.3426 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 56.4534 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 175.968 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 29.76 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 43.7642 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 1.285276 -0.188608 1.860600 2 1 0 0.657876 0.270611 2.632902 3 1 0 1.810724 -1.037100 2.312139 4 1 0 2.017940 0.543437 1.515474 5 6 0 0.413699 -0.678732 0.715746 6 1 0 -0.333847 -1.401850 1.070050 7 6 0 -0.389437 0.390822 -0.081045 8 1 0 -0.288104 -0.450203 -1.141797 9 6 0 -1.812842 0.700846 0.345832 10 1 0 -2.106065 1.648836 -0.119324 11 1 0 -1.826684 0.872536 1.433499 12 6 0 -2.826783 -0.393745 -0.022292 13 1 0 -2.572194 -1.360712 0.424835 14 1 0 -3.823425 -0.112994 0.335156 15 1 0 -2.882259 -0.532334 -1.107523 16 8 0 1.242426 -1.314819 -0.266329 17 8 0 0.395868 -1.468736 -1.413922 18 1 0 1.566040 0.673455 -1.425600 19 8 0 0.227254 1.589655 -0.373134 20 8 0 1.604518 1.431753 -0.801972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095885 0.000000 3 H 1.095409 1.772584 0.000000 4 H 1.091695 1.781251 1.782052 0.000000 5 C 1.520052 2.153221 2.151413 2.169528 0.000000 6 H 2.172207 2.494624 2.504997 3.084387 1.098752 7 C 2.628762 2.911499 3.550634 2.892685 1.556872 8 H 3.399757 3.957626 4.084018 3.655988 1.998804 9 C 3.561458 3.394148 4.474042 4.008457 2.645290 10 H 4.335608 4.136861 5.335494 4.571858 3.530457 11 H 3.315530 2.823813 4.201125 3.859554 2.817963 12 C 4.527294 4.431058 5.231629 5.168595 3.335662 13 H 4.279641 4.239119 4.782950 5.087692 3.076570 14 H 5.332122 5.050628 6.042025 5.995465 4.291635 15 H 5.127987 5.212299 5.828633 5.661214 3.769494 16 O 2.407076 3.355716 2.654918 2.688747 1.433829 17 O 3.626606 4.412568 4.008947 3.906574 2.271544 18 H 3.408972 4.178335 4.117835 2.978428 2.782384 19 O 3.044864 3.310825 4.076507 2.804990 2.523094 20 O 3.133173 3.747365 3.979377 2.516064 2.859312 6 7 8 9 10 6 H 0.000000 7 C 2.131146 0.000000 8 H 2.408317 1.357493 0.000000 9 C 2.670814 1.518032 2.421318 0.000000 10 H 3.723178 2.128585 2.959121 1.095917 0.000000 11 H 2.744720 2.142795 3.278569 1.101221 1.758395 12 C 2.902450 2.561182 2.775134 1.536789 2.168176 13 H 2.329848 2.843979 2.915550 2.198381 3.093665 14 H 3.791883 3.495615 3.846244 2.169077 2.501984 15 H 3.462988 2.849568 2.595681 2.185549 2.517244 16 O 2.068362 2.367809 1.963804 3.711106 4.474065 17 O 2.589802 2.418930 1.256694 3.561210 4.201774 18 H 3.760948 2.389895 2.186550 3.815176 4.017721 19 O 3.368489 1.379429 2.239968 2.338565 2.347829 20 O 3.910375 2.362018 2.690587 3.678319 3.779095 11 12 13 14 15 11 H 0.000000 12 C 2.173245 0.000000 13 H 2.561364 1.095337 0.000000 14 H 2.482862 1.095393 1.769300 0.000000 15 H 3.089448 1.095450 1.769314 1.772840 0.000000 16 O 4.134413 4.179281 3.877001 5.241089 4.281696 17 O 4.304544 3.671201 3.493149 4.764425 3.422988 18 H 4.441245 4.733401 4.968594 5.724080 4.619790 19 O 2.827869 3.658430 4.144675 4.450695 3.835523 20 O 4.133183 4.855592 5.171831 5.756897 4.907358 16 17 18 19 20 16 O 0.000000 17 O 1.434336 0.000000 18 H 2.324192 2.440988 0.000000 19 O 3.078628 3.235031 1.933767 0.000000 20 O 2.821645 3.201274 0.982552 1.451100 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285276 -0.188608 1.860600 2 1 0 0.657876 0.270611 2.632902 3 1 0 1.810724 -1.037100 2.312139 4 1 0 2.017940 0.543437 1.515474 5 6 0 0.413699 -0.678732 0.715746 6 1 0 -0.333847 -1.401850 1.070050 7 6 0 -0.389437 0.390822 -0.081045 8 1 0 -0.288104 -0.450203 -1.141797 9 6 0 -1.812842 0.700846 0.345832 10 1 0 -2.106065 1.648836 -0.119324 11 1 0 -1.826684 0.872536 1.433499 12 6 0 -2.826783 -0.393745 -0.022292 13 1 0 -2.572194 -1.360712 0.424835 14 1 0 -3.823425 -0.112994 0.335156 15 1 0 -2.882259 -0.532334 -1.107523 16 8 0 1.242426 -1.314819 -0.266329 17 8 0 0.395868 -1.468736 -1.413922 18 1 0 1.566040 0.673455 -1.425600 19 8 0 0.227254 1.589655 -0.373134 20 8 0 1.604518 1.431753 -0.801972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8185293 1.2851207 1.1570395 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 514.8290522151 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 = 514.8166035062 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.68D-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) = -497.810228242 A.U. after 20 cycles NFock= 20 Conv=0.48D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.94410389D+02 **** Warning!!: The largest beta MO coefficient is 0.94505116D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-01 9.62D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-02 2.16D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.09D-04 4.29D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-05 5.14D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.70D-07 6.49D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.83D-09 5.21D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.57D-11 4.32D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.28D-13 4.63D-08. 21 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-14 7.75D-09. 13 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 7.89D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.49D-15 4.47D-09. 10 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.52D-15 4.73D-09. 10 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 6.29D-09. 8 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 6.61D-15 3.55D-09. 8 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 6.41D-09. 8 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 9.40D-15 5.28D-09. 8 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 7.10D-15 3.99D-09. 8 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 6.07D-15 3.82D-09. 8 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 8.19D-15 4.28D-09. 8 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 6.27D-09. 8 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 4.52D-15 3.23D-09. 8 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 7.03D-15 4.75D-09. 8 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 6.45D-15 4.12D-09. 8 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 9.66D-15 3.90D-09. 8 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-14 5.72D-09. 7 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 5.00D-15 3.02D-09. 7 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-14 7.95D-09. 5 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 8.39D-15 4.82D-09. 5 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-14 4.99D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-15 2.62D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 4.43D-15 3.17D-09. 2 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 641 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 -- -19.36354 -19.33132 -19.31925 -19.30918 -10.38541 Alpha occ. eigenvalues -- -10.37062 -10.31900 -10.29868 -10.29574 -1.26374 Alpha occ. eigenvalues -- -1.22699 -1.05723 -0.98936 -0.91039 -0.86013 Alpha occ. eigenvalues -- -0.80018 -0.74752 -0.70097 -0.63425 -0.62800 Alpha occ. eigenvalues -- -0.60388 -0.57723 -0.54937 -0.54699 -0.53593 Alpha occ. eigenvalues -- -0.50528 -0.49559 -0.49206 -0.48035 -0.47612 Alpha occ. eigenvalues -- -0.46370 -0.44882 -0.43967 -0.42701 -0.39814 Alpha occ. eigenvalues -- -0.34628 -0.31229 Alpha virt. eigenvalues -- 0.02565 0.03439 0.03934 0.04077 0.05100 Alpha virt. eigenvalues -- 0.05422 0.05579 0.06403 0.06771 0.07527 Alpha virt. eigenvalues -- 0.08255 0.08528 0.09044 0.10068 0.10385 Alpha virt. eigenvalues -- 0.11107 0.11424 0.11725 0.12559 0.12858 Alpha virt. eigenvalues -- 0.13284 0.13653 0.14265 0.14638 0.14849 Alpha virt. eigenvalues -- 0.15207 0.15516 0.15834 0.16161 0.17336 Alpha virt. eigenvalues -- 0.18386 0.18785 0.19372 0.19762 0.20049 Alpha virt. eigenvalues -- 0.20936 0.21376 0.21580 0.22416 0.23278 Alpha virt. eigenvalues -- 0.23492 0.24132 0.24385 0.24532 0.25564 Alpha virt. eigenvalues -- 0.25941 0.26572 0.26803 0.27286 0.27534 Alpha virt. eigenvalues -- 0.27725 0.28280 0.28736 0.29369 0.29725 Alpha virt. eigenvalues -- 0.30294 0.31308 0.31587 0.32327 0.32736 Alpha virt. eigenvalues -- 0.33605 0.33857 0.34715 0.35105 0.35387 Alpha virt. eigenvalues -- 0.35889 0.36573 0.36951 0.37056 0.38010 Alpha virt. eigenvalues -- 0.38323 0.38720 0.38817 0.39346 0.39654 Alpha virt. eigenvalues -- 0.40206 0.40877 0.41454 0.41696 0.42022 Alpha virt. eigenvalues -- 0.42216 0.42652 0.43285 0.44304 0.44784 Alpha virt. eigenvalues -- 0.44924 0.45590 0.46675 0.47066 0.47824 Alpha virt. eigenvalues -- 0.48373 0.48722 0.49018 0.49466 0.50560 Alpha virt. eigenvalues -- 0.50822 0.51423 0.51573 0.51831 0.52091 Alpha virt. eigenvalues -- 0.53308 0.53386 0.54151 0.54742 0.55169 Alpha virt. eigenvalues -- 0.55563 0.56185 0.56739 0.56857 0.58013 Alpha virt. eigenvalues -- 0.59287 0.59729 0.60015 0.60698 0.60966 Alpha virt. eigenvalues -- 0.61861 0.62299 0.63401 0.64338 0.65566 Alpha virt. eigenvalues -- 0.65904 0.66600 0.67139 0.68118 0.68910 Alpha virt. eigenvalues -- 0.69740 0.70074 0.71245 0.72191 0.73371 Alpha virt. eigenvalues -- 0.73738 0.74523 0.75447 0.75999 0.76385 Alpha virt. eigenvalues -- 0.76959 0.77603 0.78282 0.78580 0.79380 Alpha virt. eigenvalues -- 0.79554 0.80621 0.81789 0.82297 0.82967 Alpha virt. eigenvalues -- 0.83604 0.83826 0.84192 0.85450 0.85880 Alpha virt. eigenvalues -- 0.86737 0.87727 0.88394 0.89103 0.89842 Alpha virt. eigenvalues -- 0.90530 0.90863 0.91413 0.91941 0.92203 Alpha virt. eigenvalues -- 0.92738 0.93556 0.94537 0.94876 0.95264 Alpha virt. eigenvalues -- 0.96016 0.96717 0.97444 0.97720 0.98499 Alpha virt. eigenvalues -- 0.99485 1.00073 1.00738 1.00892 1.01382 Alpha virt. eigenvalues -- 1.02078 1.02790 1.03548 1.04134 1.04862 Alpha virt. eigenvalues -- 1.05809 1.06343 1.06801 1.07145 1.08019 Alpha virt. eigenvalues -- 1.08804 1.09803 1.10299 1.11179 1.11429 Alpha virt. eigenvalues -- 1.12104 1.12844 1.13749 1.14994 1.15304 Alpha virt. eigenvalues -- 1.15963 1.16121 1.17529 1.17734 1.18314 Alpha virt. eigenvalues -- 1.19606 1.20212 1.20889 1.21245 1.22478 Alpha virt. eigenvalues -- 1.23595 1.23972 1.24721 1.25434 1.26133 Alpha virt. eigenvalues -- 1.26966 1.27849 1.28382 1.29625 1.31001 Alpha virt. eigenvalues -- 1.31650 1.32203 1.32557 1.33515 1.34090 Alpha virt. eigenvalues -- 1.35111 1.36139 1.36539 1.36704 1.38045 Alpha virt. eigenvalues -- 1.39238 1.40304 1.41857 1.42557 1.42855 Alpha virt. eigenvalues -- 1.43855 1.44555 1.45543 1.45783 1.47150 Alpha virt. eigenvalues -- 1.47601 1.48506 1.49038 1.50134 1.50787 Alpha virt. eigenvalues -- 1.51169 1.52367 1.52976 1.53731 1.55137 Alpha virt. eigenvalues -- 1.55521 1.55939 1.56329 1.56944 1.57396 Alpha virt. eigenvalues -- 1.57839 1.58431 1.59518 1.60269 1.60501 Alpha virt. eigenvalues -- 1.61516 1.62096 1.62739 1.64010 1.64141 Alpha virt. eigenvalues -- 1.64606 1.65251 1.65659 1.67278 1.68299 Alpha virt. eigenvalues -- 1.68714 1.69208 1.69993 1.70598 1.71565 Alpha virt. eigenvalues -- 1.72524 1.73473 1.73957 1.74483 1.75498 Alpha virt. eigenvalues -- 1.76115 1.76676 1.77748 1.78870 1.79785 Alpha virt. eigenvalues -- 1.80979 1.81137 1.82701 1.83499 1.84696 Alpha virt. eigenvalues -- 1.85967 1.86263 1.87579 1.87951 1.89127 Alpha virt. eigenvalues -- 1.89324 1.91871 1.92247 1.93993 1.94994 Alpha virt. eigenvalues -- 1.95500 1.96103 1.97468 1.99139 1.99886 Alpha virt. eigenvalues -- 2.01294 2.02733 2.04917 2.05555 2.06990 Alpha virt. eigenvalues -- 2.07499 2.08585 2.09716 2.09837 2.10361 Alpha virt. eigenvalues -- 2.11046 2.11813 2.12511 2.14583 2.15318 Alpha virt. eigenvalues -- 2.16051 2.17178 2.18296 2.19522 2.21439 Alpha virt. eigenvalues -- 2.22107 2.22753 2.23832 2.24551 2.25386 Alpha virt. eigenvalues -- 2.26926 2.28161 2.29023 2.29752 2.31461 Alpha virt. eigenvalues -- 2.33829 2.35268 2.36467 2.38349 2.39001 Alpha virt. eigenvalues -- 2.39542 2.40058 2.43252 2.43931 2.44955 Alpha virt. eigenvalues -- 2.47225 2.47912 2.49467 2.50015 2.51974 Alpha virt. eigenvalues -- 2.53968 2.57819 2.59150 2.60115 2.61285 Alpha virt. eigenvalues -- 2.62112 2.63037 2.65173 2.65941 2.68563 Alpha virt. eigenvalues -- 2.68904 2.69919 2.72045 2.72746 2.76390 Alpha virt. eigenvalues -- 2.77286 2.77768 2.79945 2.83276 2.85248 Alpha virt. eigenvalues -- 2.87013 2.87834 2.90587 2.91996 2.92376 Alpha virt. eigenvalues -- 2.93336 2.94066 2.97804 3.00795 3.03988 Alpha virt. eigenvalues -- 3.04096 3.08217 3.08856 3.11226 3.13880 Alpha virt. eigenvalues -- 3.15226 3.16443 3.19013 3.19953 3.20545 Alpha virt. eigenvalues -- 3.21572 3.22924 3.24097 3.25623 3.27216 Alpha virt. eigenvalues -- 3.28171 3.30347 3.32920 3.33385 3.34287 Alpha virt. eigenvalues -- 3.36361 3.38188 3.39134 3.40970 3.41209 Alpha virt. eigenvalues -- 3.41360 3.44966 3.45358 3.46091 3.47736 Alpha virt. eigenvalues -- 3.48169 3.50161 3.50418 3.52373 3.52694 Alpha virt. eigenvalues -- 3.54229 3.56214 3.56313 3.57181 3.58687 Alpha virt. eigenvalues -- 3.59932 3.62503 3.63382 3.66162 3.67304 Alpha virt. eigenvalues -- 3.68341 3.69342 3.70615 3.71377 3.72588 Alpha virt. eigenvalues -- 3.73594 3.74570 3.75758 3.76803 3.77798 Alpha virt. eigenvalues -- 3.79291 3.80364 3.81780 3.83576 3.83706 Alpha virt. eigenvalues -- 3.84759 3.85935 3.88268 3.89185 3.90816 Alpha virt. eigenvalues -- 3.93401 3.94729 3.95278 3.95984 3.97437 Alpha virt. eigenvalues -- 3.98678 3.99724 4.01928 4.02558 4.03413 Alpha virt. eigenvalues -- 4.05582 4.06044 4.07274 4.07980 4.10527 Alpha virt. eigenvalues -- 4.12910 4.14445 4.16258 4.18550 4.20254 Alpha virt. eigenvalues -- 4.22461 4.24319 4.24961 4.25444 4.26440 Alpha virt. eigenvalues -- 4.28393 4.30162 4.31409 4.32325 4.35076 Alpha virt. eigenvalues -- 4.36714 4.36888 4.38587 4.39146 4.40306 Alpha virt. eigenvalues -- 4.42771 4.43612 4.46737 4.46808 4.48600 Alpha virt. eigenvalues -- 4.50865 4.52089 4.53732 4.54403 4.56972 Alpha virt. eigenvalues -- 4.58066 4.58614 4.60560 4.61580 4.62030 Alpha virt. eigenvalues -- 4.63818 4.64297 4.66752 4.67243 4.68508 Alpha virt. eigenvalues -- 4.70053 4.71958 4.72397 4.74648 4.76876 Alpha virt. eigenvalues -- 4.78475 4.81145 4.81932 4.85600 4.86540 Alpha virt. eigenvalues -- 4.87587 4.88034 4.91638 4.93705 4.94533 Alpha virt. eigenvalues -- 4.95575 4.96161 4.97579 4.98849 5.00453 Alpha virt. eigenvalues -- 5.03104 5.04531 5.06466 5.07668 5.08382 Alpha virt. eigenvalues -- 5.12118 5.13200 5.13556 5.14830 5.16671 Alpha virt. eigenvalues -- 5.17814 5.19725 5.21022 5.22363 5.24668 Alpha virt. eigenvalues -- 5.26459 5.26717 5.28494 5.30883 5.31808 Alpha virt. eigenvalues -- 5.32651 5.36735 5.38780 5.41239 5.45336 Alpha virt. eigenvalues -- 5.46924 5.47952 5.50137 5.52024 5.54215 Alpha virt. eigenvalues -- 5.57689 5.59636 5.61593 5.64673 5.68856 Alpha virt. eigenvalues -- 5.72086 5.74652 5.82473 5.83792 5.89490 Alpha virt. eigenvalues -- 5.90196 5.90663 5.92524 5.93640 5.96224 Alpha virt. eigenvalues -- 5.99505 6.01170 6.05254 6.11397 6.14532 Alpha virt. eigenvalues -- 6.17744 6.21867 6.28827 6.30899 6.32019 Alpha virt. eigenvalues -- 6.33464 6.42832 6.46556 6.48897 6.52346 Alpha virt. eigenvalues -- 6.53240 6.56080 6.56325 6.58196 6.60193 Alpha virt. eigenvalues -- 6.62334 6.63965 6.66164 6.67322 6.69302 Alpha virt. eigenvalues -- 6.71459 6.72343 6.76320 6.77742 6.79631 Alpha virt. eigenvalues -- 6.88144 6.88679 6.91295 6.93008 6.93840 Alpha virt. eigenvalues -- 6.97915 6.98277 7.00802 7.03226 7.05548 Alpha virt. eigenvalues -- 7.09785 7.10813 7.12866 7.14528 7.17442 Alpha virt. eigenvalues -- 7.25192 7.28810 7.32511 7.37486 7.43666 Alpha virt. eigenvalues -- 7.46284 7.50688 7.58723 7.65461 7.69277 Alpha virt. eigenvalues -- 7.86327 7.89978 7.96186 8.10831 8.38553 Alpha virt. eigenvalues -- 8.43766 14.11199 15.05260 15.09895 15.45862 Alpha virt. eigenvalues -- 17.08701 17.44905 17.94032 18.33012 18.73647 Beta occ. eigenvalues -- -19.35937 -19.33107 -19.31841 -19.29925 -10.37903 Beta occ. eigenvalues -- -10.37020 -10.31921 -10.29848 -10.29563 -1.25694 Beta occ. eigenvalues -- -1.21673 -1.05156 -0.97222 -0.90428 -0.85538 Beta occ. eigenvalues -- -0.79173 -0.74426 -0.69548 -0.62168 -0.61477 Beta occ. eigenvalues -- -0.59236 -0.57179 -0.54719 -0.54036 -0.52936 Beta occ. eigenvalues -- -0.49797 -0.48937 -0.48321 -0.47681 -0.46965 Beta occ. eigenvalues -- -0.45844 -0.44313 -0.42735 -0.41538 -0.37691 Beta occ. eigenvalues -- -0.33154 Beta virt. eigenvalues -- -0.06003 0.02702 0.03496 0.04039 0.04160 Beta virt. eigenvalues -- 0.05215 0.05557 0.05634 0.06470 0.06976 Beta virt. eigenvalues -- 0.07680 0.08348 0.08678 0.09197 0.10164 Beta virt. eigenvalues -- 0.10730 0.11193 0.11531 0.11808 0.12780 Beta virt. eigenvalues -- 0.13019 0.13373 0.13777 0.14365 0.14785 Beta virt. eigenvalues -- 0.14922 0.15308 0.15594 0.15928 0.16224 Beta virt. eigenvalues -- 0.17492 0.18511 0.19037 0.19469 0.20017 Beta virt. eigenvalues -- 0.20374 0.21017 0.21545 0.21782 0.22571 Beta virt. eigenvalues -- 0.23423 0.24185 0.24273 0.24481 0.24739 Beta virt. eigenvalues -- 0.25658 0.26059 0.26728 0.27046 0.27468 Beta virt. eigenvalues -- 0.27707 0.27940 0.28412 0.28881 0.29478 Beta virt. eigenvalues -- 0.29948 0.30500 0.31479 0.31974 0.32460 Beta virt. eigenvalues -- 0.32860 0.33737 0.33976 0.34917 0.35198 Beta virt. eigenvalues -- 0.35488 0.36129 0.36822 0.37089 0.37176 Beta virt. eigenvalues -- 0.38106 0.38543 0.38817 0.38894 0.39466 Beta virt. eigenvalues -- 0.39791 0.40544 0.40962 0.41558 0.41823 Beta virt. eigenvalues -- 0.42136 0.42322 0.42728 0.43359 0.44376 Beta virt. eigenvalues -- 0.44840 0.45066 0.45677 0.46741 0.47161 Beta virt. eigenvalues -- 0.47925 0.48748 0.48947 0.49098 0.49730 Beta virt. eigenvalues -- 0.50709 0.50995 0.51530 0.51650 0.51982 Beta virt. eigenvalues -- 0.52227 0.53394 0.53508 0.54220 0.54783 Beta virt. eigenvalues -- 0.55330 0.55763 0.56308 0.56800 0.56999 Beta virt. eigenvalues -- 0.58107 0.59398 0.59861 0.60075 0.60796 Beta virt. eigenvalues -- 0.61089 0.61960 0.62392 0.63491 0.64465 Beta virt. eigenvalues -- 0.65673 0.66039 0.66738 0.67237 0.68232 Beta virt. eigenvalues -- 0.69022 0.69812 0.70123 0.71391 0.72271 Beta virt. eigenvalues -- 0.73485 0.73843 0.74639 0.75514 0.76076 Beta virt. eigenvalues -- 0.76472 0.77100 0.77679 0.78343 0.78696 Beta virt. eigenvalues -- 0.79446 0.79655 0.80685 0.81933 0.82413 Beta virt. eigenvalues -- 0.83036 0.83805 0.83945 0.84272 0.85528 Beta virt. eigenvalues -- 0.85989 0.86808 0.87827 0.88456 0.89145 Beta virt. eigenvalues -- 0.89905 0.90705 0.90957 0.91489 0.92104 Beta virt. eigenvalues -- 0.92285 0.92879 0.93626 0.94659 0.94933 Beta virt. eigenvalues -- 0.95394 0.96156 0.96885 0.97503 0.97789 Beta virt. eigenvalues -- 0.98595 0.99608 1.00193 1.00867 1.01068 Beta virt. eigenvalues -- 1.01467 1.02257 1.02859 1.03645 1.04298 Beta virt. eigenvalues -- 1.04922 1.05933 1.06427 1.06863 1.07219 Beta virt. eigenvalues -- 1.08113 1.08915 1.09872 1.10351 1.11223 Beta virt. eigenvalues -- 1.11514 1.12208 1.13021 1.13851 1.15026 Beta virt. eigenvalues -- 1.15367 1.16032 1.16327 1.17594 1.17779 Beta virt. eigenvalues -- 1.18373 1.19694 1.20252 1.20968 1.21320 Beta virt. eigenvalues -- 1.22525 1.23716 1.24084 1.24784 1.25534 Beta virt. eigenvalues -- 1.26168 1.27107 1.28026 1.28476 1.29820 Beta virt. eigenvalues -- 1.31039 1.31722 1.32291 1.32614 1.33647 Beta virt. eigenvalues -- 1.34171 1.35181 1.36185 1.36618 1.36814 Beta virt. eigenvalues -- 1.38184 1.39401 1.40463 1.41951 1.42674 Beta virt. eigenvalues -- 1.43045 1.43953 1.44641 1.45623 1.45872 Beta virt. eigenvalues -- 1.47204 1.47719 1.48683 1.49160 1.50268 Beta virt. eigenvalues -- 1.50967 1.51335 1.52445 1.53113 1.53847 Beta virt. eigenvalues -- 1.55257 1.55639 1.56020 1.56462 1.57157 Beta virt. eigenvalues -- 1.57486 1.57980 1.58510 1.59557 1.60394 Beta virt. eigenvalues -- 1.60576 1.61630 1.62192 1.62845 1.64123 Beta virt. eigenvalues -- 1.64250 1.64810 1.65350 1.65794 1.67452 Beta virt. eigenvalues -- 1.68451 1.68880 1.69375 1.70232 1.70698 Beta virt. eigenvalues -- 1.71629 1.72696 1.73565 1.74083 1.74641 Beta virt. eigenvalues -- 1.75668 1.76358 1.76907 1.77892 1.78944 Beta virt. eigenvalues -- 1.79992 1.81173 1.81340 1.82865 1.83607 Beta virt. eigenvalues -- 1.84865 1.86128 1.86467 1.87682 1.88256 Beta virt. eigenvalues -- 1.89370 1.89691 1.92029 1.92444 1.94205 Beta virt. eigenvalues -- 1.95220 1.95660 1.96324 1.97688 1.99399 Beta virt. eigenvalues -- 2.00042 2.01441 2.02861 2.05080 2.05709 Beta virt. eigenvalues -- 2.07241 2.07736 2.08785 2.09931 2.10047 Beta virt. eigenvalues -- 2.10470 2.11136 2.11889 2.12654 2.14767 Beta virt. eigenvalues -- 2.15549 2.16307 2.17308 2.18523 2.19677 Beta virt. eigenvalues -- 2.21656 2.22299 2.22940 2.24048 2.24645 Beta virt. eigenvalues -- 2.25615 2.27171 2.28369 2.29181 2.29960 Beta virt. eigenvalues -- 2.31725 2.34059 2.35459 2.36625 2.38529 Beta virt. eigenvalues -- 2.39318 2.39859 2.40350 2.43535 2.44285 Beta virt. eigenvalues -- 2.45171 2.47431 2.48291 2.49799 2.50254 Beta virt. eigenvalues -- 2.52185 2.54203 2.58182 2.59355 2.60330 Beta virt. eigenvalues -- 2.61684 2.62446 2.63397 2.65414 2.66175 Beta virt. eigenvalues -- 2.68778 2.69209 2.70186 2.72211 2.72964 Beta virt. eigenvalues -- 2.76653 2.77467 2.78044 2.80290 2.83498 Beta virt. eigenvalues -- 2.85526 2.87325 2.88029 2.90969 2.92286 Beta virt. eigenvalues -- 2.92632 2.93867 2.94391 2.98092 3.01225 Beta virt. eigenvalues -- 3.04323 3.04518 3.08381 3.09112 3.11435 Beta virt. eigenvalues -- 3.14262 3.15707 3.16745 3.19208 3.20170 Beta virt. eigenvalues -- 3.20878 3.21756 3.23109 3.24332 3.25945 Beta virt. eigenvalues -- 3.27499 3.28350 3.30568 3.33058 3.33959 Beta virt. eigenvalues -- 3.34536 3.36618 3.38672 3.39282 3.41193 Beta virt. eigenvalues -- 3.41487 3.42052 3.45141 3.45544 3.46296 Beta virt. eigenvalues -- 3.47908 3.48482 3.50339 3.50569 3.52761 Beta virt. eigenvalues -- 3.52881 3.54442 3.56370 3.56613 3.57421 Beta virt. eigenvalues -- 3.58879 3.60074 3.62806 3.63622 3.66496 Beta virt. eigenvalues -- 3.67491 3.68674 3.69546 3.70901 3.71639 Beta virt. eigenvalues -- 3.72768 3.73969 3.74747 3.76051 3.77056 Beta virt. eigenvalues -- 3.77954 3.79548 3.80709 3.82106 3.83813 Beta virt. eigenvalues -- 3.84040 3.85236 3.86455 3.88497 3.89380 Beta virt. eigenvalues -- 3.91243 3.93830 3.94981 3.95507 3.96124 Beta virt. eigenvalues -- 3.97803 3.99054 4.00155 4.02359 4.02701 Beta virt. eigenvalues -- 4.03641 4.05897 4.06315 4.07667 4.08264 Beta virt. eigenvalues -- 4.10698 4.13094 4.14828 4.16644 4.18754 Beta virt. eigenvalues -- 4.20501 4.22797 4.24815 4.25256 4.25654 Beta virt. eigenvalues -- 4.26711 4.28877 4.30352 4.31529 4.32566 Beta virt. eigenvalues -- 4.35598 4.36850 4.37289 4.38899 4.39602 Beta virt. eigenvalues -- 4.40582 4.43059 4.43900 4.46996 4.47513 Beta virt. eigenvalues -- 4.48825 4.51134 4.52285 4.53895 4.54606 Beta virt. eigenvalues -- 4.57103 4.58230 4.58809 4.60802 4.62020 Beta virt. eigenvalues -- 4.62243 4.64033 4.64492 4.66943 4.67318 Beta virt. eigenvalues -- 4.68929 4.70613 4.72191 4.72622 4.74872 Beta virt. eigenvalues -- 4.77166 4.78628 4.81421 4.82046 4.85758 Beta virt. eigenvalues -- 4.86760 4.87732 4.88364 4.91806 4.93938 Beta virt. eigenvalues -- 4.94708 4.95710 4.96292 4.97702 4.99014 Beta virt. eigenvalues -- 5.00615 5.03416 5.04646 5.06669 5.07874 Beta virt. eigenvalues -- 5.08491 5.12274 5.13296 5.13711 5.15019 Beta virt. eigenvalues -- 5.16814 5.17987 5.19903 5.21292 5.22508 Beta virt. eigenvalues -- 5.24793 5.26643 5.26903 5.28787 5.31048 Beta virt. eigenvalues -- 5.32116 5.32935 5.36981 5.38923 5.41359 Beta virt. eigenvalues -- 5.45501 5.47035 5.48186 5.50336 5.52101 Beta virt. eigenvalues -- 5.54658 5.57841 5.59914 5.61779 5.65189 Beta virt. eigenvalues -- 5.69076 5.72291 5.74866 5.82909 5.84120 Beta virt. eigenvalues -- 5.89581 5.90312 5.91207 5.92779 5.93838 Beta virt. eigenvalues -- 5.96306 5.99653 6.01376 6.05465 6.11726 Beta virt. eigenvalues -- 6.14900 6.18210 6.22696 6.29302 6.31506 Beta virt. eigenvalues -- 6.32382 6.33881 6.43141 6.46632 6.49543 Beta virt. eigenvalues -- 6.52644 6.53453 6.56295 6.56531 6.58441 Beta virt. eigenvalues -- 6.60831 6.62766 6.64801 6.67328 6.68090 Beta virt. eigenvalues -- 6.70070 6.72144 6.72668 6.76927 6.78529 Beta virt. eigenvalues -- 6.80498 6.88540 6.89227 6.91961 6.93448 Beta virt. eigenvalues -- 6.94704 6.98697 6.99025 7.01748 7.03637 Beta virt. eigenvalues -- 7.06098 7.10607 7.11351 7.13602 7.16457 Beta virt. eigenvalues -- 7.19412 7.26163 7.29830 7.33170 7.38562 Beta virt. eigenvalues -- 7.44269 7.46961 7.51957 7.59290 7.65706 Beta virt. eigenvalues -- 7.70869 7.87020 7.90661 7.97904 8.11068 Beta virt. eigenvalues -- 8.38993 8.44069 14.12442 15.05467 15.10325 Beta virt. eigenvalues -- 15.46062 17.08808 17.45008 17.94097 18.33754 Beta virt. eigenvalues -- 18.73783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.145307 0.384122 0.432236 0.383692 -0.167687 -0.103619 2 H 0.384122 0.349897 0.001268 -0.013977 -0.000345 -0.006174 3 H 0.432236 0.001268 0.367918 0.000717 -0.003150 -0.032233 4 H 0.383692 -0.013977 0.000717 0.408149 -0.041183 0.001400 5 C -0.167687 -0.000345 -0.003150 -0.041183 5.819353 0.330155 6 H -0.103619 -0.006174 -0.032233 0.001400 0.330155 0.575989 7 C -0.071707 0.006527 -0.002505 -0.062250 -0.150005 -0.082365 8 H 0.009979 0.004436 -0.003591 -0.000687 -0.043222 -0.036275 9 C -0.067334 -0.000416 0.004262 -0.014893 -0.010466 0.021299 10 H -0.003928 -0.000854 -0.000015 -0.001600 0.010027 0.001702 11 H 0.000667 0.000203 0.001468 -0.001852 -0.022215 -0.007146 12 C -0.010619 0.001406 0.000185 -0.001538 -0.029211 -0.017110 13 H 0.001245 -0.000376 0.000843 -0.000217 0.021897 0.003181 14 H 0.000389 0.000142 -0.000265 0.000132 -0.006575 0.002575 15 H 0.000445 -0.000092 0.000262 -0.000135 0.001448 -0.000220 16 O 0.070139 -0.002871 0.008002 0.021266 -0.196962 -0.093976 17 O -0.013919 -0.000595 -0.000621 -0.001404 0.064386 0.020506 18 H -0.008935 -0.000230 -0.000339 -0.006564 -0.004013 0.004137 19 O 0.076701 0.001000 0.002398 0.024337 -0.030415 -0.005214 20 O 0.004446 0.002566 -0.002539 -0.014587 -0.039495 0.009998 7 8 9 10 11 12 1 C -0.071707 0.009979 -0.067334 -0.003928 0.000667 -0.010619 2 H 0.006527 0.004436 -0.000416 -0.000854 0.000203 0.001406 3 H -0.002505 -0.003591 0.004262 -0.000015 0.001468 0.000185 4 H -0.062250 -0.000687 -0.014893 -0.001600 -0.001852 -0.001538 5 C -0.150005 -0.043222 -0.010466 0.010027 -0.022215 -0.029211 6 H -0.082365 -0.036275 0.021299 0.001702 -0.007146 -0.017110 7 C 7.144005 0.127561 -0.787686 -0.062922 -0.166122 0.046459 8 H 0.127561 0.709262 -0.173070 -0.011888 -0.007555 -0.013751 9 C -0.787686 -0.173070 6.399759 0.467803 0.534184 0.021954 10 H -0.062922 -0.011888 0.467803 0.447479 -0.011124 -0.054697 11 H -0.166122 -0.007555 0.534184 -0.011124 0.450919 -0.016366 12 C 0.046459 -0.013751 0.021954 -0.054697 -0.016366 5.832208 13 H -0.028215 -0.015410 0.035772 0.008469 -0.004161 0.298370 14 H 0.016831 0.005652 -0.062123 -0.010737 -0.009747 0.451373 15 H -0.019719 -0.025391 0.023057 -0.004811 0.003993 0.384639 16 O 0.079027 0.029459 -0.010605 0.000426 0.001646 0.002628 17 O -0.207217 -0.027737 0.000276 0.000987 -0.001737 0.007355 18 H 0.013942 -0.023089 0.015704 -0.001794 0.001570 0.000937 19 O -0.540675 0.030957 0.095655 0.016553 0.009421 0.018387 20 O -0.084668 -0.000044 -0.002311 -0.011774 0.000537 -0.001796 13 14 15 16 17 18 1 C 0.001245 0.000389 0.000445 0.070139 -0.013919 -0.008935 2 H -0.000376 0.000142 -0.000092 -0.002871 -0.000595 -0.000230 3 H 0.000843 -0.000265 0.000262 0.008002 -0.000621 -0.000339 4 H -0.000217 0.000132 -0.000135 0.021266 -0.001404 -0.006564 5 C 0.021897 -0.006575 0.001448 -0.196962 0.064386 -0.004013 6 H 0.003181 0.002575 -0.000220 -0.093976 0.020506 0.004137 7 C -0.028215 0.016831 -0.019719 0.079027 -0.207217 0.013942 8 H -0.015410 0.005652 -0.025391 0.029459 -0.027737 -0.023089 9 C 0.035772 -0.062123 0.023057 -0.010605 0.000276 0.015704 10 H 0.008469 -0.010737 -0.004811 0.000426 0.000987 -0.001794 11 H -0.004161 -0.009747 0.003993 0.001646 -0.001737 0.001570 12 C 0.298370 0.451373 0.384639 0.002628 0.007355 0.000937 13 H 0.388560 -0.033530 0.016216 -0.008904 0.015765 0.000069 14 H -0.033530 0.422186 -0.005620 0.000642 -0.000327 -0.000014 15 H 0.016216 -0.005620 0.374613 -0.001214 0.005405 0.000885 16 O -0.008904 0.000642 -0.001214 8.825927 -0.206547 0.007242 17 O 0.015765 -0.000327 0.005405 -0.206547 8.866845 0.004015 18 H 0.000069 -0.000014 0.000885 0.007242 0.004015 0.517837 19 O 0.007409 -0.001511 -0.000463 0.016353 0.019484 0.029187 20 O -0.000641 0.000198 0.000306 -0.018654 0.011877 0.192909 19 20 1 C 0.076701 0.004446 2 H 0.001000 0.002566 3 H 0.002398 -0.002539 4 H 0.024337 -0.014587 5 C -0.030415 -0.039495 6 H -0.005214 0.009998 7 C -0.540675 -0.084668 8 H 0.030957 -0.000044 9 C 0.095655 -0.002311 10 H 0.016553 -0.011774 11 H 0.009421 0.000537 12 C 0.018387 -0.001796 13 H 0.007409 -0.000641 14 H -0.001511 0.000198 15 H -0.000463 0.000306 16 O 0.016353 -0.018654 17 O 0.019484 0.011877 18 H 0.029187 0.192909 19 O 9.010289 -0.180483 20 O -0.180483 8.503196 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.016686 -0.008589 0.007381 -0.007936 0.003554 -0.000351 2 H -0.008589 0.006596 -0.001891 0.001850 0.003470 -0.001382 3 H 0.007381 -0.001891 0.002615 -0.000108 -0.004118 -0.000766 4 H -0.007936 0.001850 -0.000108 -0.004438 0.007591 0.000280 5 C 0.003554 0.003470 -0.004118 0.007591 0.016881 -0.000502 6 H -0.000351 -0.001382 -0.000766 0.000280 -0.000502 0.007041 7 C -0.002741 -0.000190 0.000526 0.001790 -0.037669 -0.027331 8 H -0.002704 -0.002309 0.000067 -0.000841 0.018141 0.002045 9 C 0.000491 -0.000216 0.000071 0.000510 0.014717 0.007857 10 H 0.000164 -0.000212 0.000011 0.000059 0.003333 0.000765 11 H 0.000944 -0.000615 0.000089 0.000120 -0.001058 0.000346 12 C -0.000191 0.000835 0.000065 -0.000099 -0.002582 -0.003635 13 H -0.000075 0.000382 0.000011 -0.000004 -0.001090 -0.001156 14 H -0.000194 -0.000117 -0.000027 0.000000 0.001314 0.000625 15 H 0.000057 0.000120 0.000022 -0.000040 -0.001413 -0.000960 16 O 0.001043 0.000203 0.000496 -0.000430 -0.002359 -0.002795 17 O 0.002447 -0.000939 -0.000388 0.001028 0.015184 0.011369 18 H 0.000114 0.000237 0.000026 -0.000092 -0.005019 -0.000696 19 O -0.001751 0.003045 -0.000316 -0.000416 0.002384 0.001613 20 O 0.001193 -0.001825 0.000169 -0.000811 0.006067 0.001545 7 8 9 10 11 12 1 C -0.002741 -0.002704 0.000491 0.000164 0.000944 -0.000191 2 H -0.000190 -0.002309 -0.000216 -0.000212 -0.000615 0.000835 3 H 0.000526 0.000067 0.000071 0.000011 0.000089 0.000065 4 H 0.001790 -0.000841 0.000510 0.000059 0.000120 -0.000099 5 C -0.037669 0.018141 0.014717 0.003333 -0.001058 -0.002582 6 H -0.027331 0.002045 0.007857 0.000765 0.000346 -0.003635 7 C 1.130778 -0.090730 -0.185739 -0.028800 0.002612 0.041071 8 H -0.090730 -0.074970 0.030964 0.003490 0.000852 -0.005973 9 C -0.185739 0.030964 0.061671 0.012868 0.004147 -0.016289 10 H -0.028800 0.003490 0.012868 0.006217 -0.000647 -0.004426 11 H 0.002612 0.000852 0.004147 -0.000647 0.006035 0.001759 12 C 0.041071 -0.005973 -0.016289 -0.004426 0.001759 0.020150 13 H 0.010213 -0.001361 -0.004156 -0.000730 0.000736 0.000956 14 H -0.007666 0.000694 0.005904 0.000852 0.000260 -0.002877 15 H 0.012802 0.000407 -0.006332 -0.000573 -0.000174 0.001889 16 O 0.015591 -0.003290 -0.002622 -0.000440 0.000058 0.000605 17 O -0.156561 -0.015327 0.019828 0.001726 0.000430 -0.007880 18 H 0.019361 0.000068 -0.001425 -0.000046 -0.000115 0.000450 19 O -0.111704 0.008805 0.015496 0.002233 0.000989 -0.002180 20 O -0.029869 0.006383 0.006438 0.000886 0.000781 -0.001031 13 14 15 16 17 18 1 C -0.000075 -0.000194 0.000057 0.001043 0.002447 0.000114 2 H 0.000382 -0.000117 0.000120 0.000203 -0.000939 0.000237 3 H 0.000011 -0.000027 0.000022 0.000496 -0.000388 0.000026 4 H -0.000004 0.000000 -0.000040 -0.000430 0.001028 -0.000092 5 C -0.001090 0.001314 -0.001413 -0.002359 0.015184 -0.005019 6 H -0.001156 0.000625 -0.000960 -0.002795 0.011369 -0.000696 7 C 0.010213 -0.007666 0.012802 0.015591 -0.156561 0.019361 8 H -0.001361 0.000694 0.000407 -0.003290 -0.015327 0.000068 9 C -0.004156 0.005904 -0.006332 -0.002622 0.019828 -0.001425 10 H -0.000730 0.000852 -0.000573 -0.000440 0.001726 -0.000046 11 H 0.000736 0.000260 -0.000174 0.000058 0.000430 -0.000115 12 C 0.000956 -0.002877 0.001889 0.000605 -0.007880 0.000450 13 H 0.001067 -0.001332 0.000758 -0.000074 -0.001439 0.000132 14 H -0.001332 -0.001135 0.000053 -0.000105 0.000913 -0.000032 15 H 0.000758 0.000053 -0.000993 0.000184 -0.002284 0.000059 16 O -0.000074 -0.000105 0.000184 0.035933 -0.024174 0.003059 17 O -0.001439 0.000913 -0.002284 -0.024174 0.516975 -0.007019 18 H 0.000132 -0.000032 0.000059 0.003059 -0.007019 0.003847 19 O -0.000449 0.000414 -0.000721 -0.000730 0.013300 -0.002840 20 O -0.000287 0.000042 -0.000140 -0.004573 0.006320 -0.002808 19 20 1 C -0.001751 0.001193 2 H 0.003045 -0.001825 3 H -0.000316 0.000169 4 H -0.000416 -0.000811 5 C 0.002384 0.006067 6 H 0.001613 0.001545 7 C -0.111704 -0.029869 8 H 0.008805 0.006383 9 C 0.015496 0.006438 10 H 0.002233 0.000886 11 H 0.000989 0.000781 12 C -0.002180 -0.001031 13 H -0.000449 -0.000287 14 H 0.000414 0.000042 15 H -0.000721 -0.000140 16 O -0.000730 -0.004573 17 O 0.013300 0.006320 18 H -0.002840 -0.002808 19 O 0.220443 -0.012433 20 O -0.012433 0.020096 Mulliken charges and spin densities: 1 2 1 C -1.061620 0.009544 2 H 0.274364 -0.001547 3 H 0.225700 0.003934 4 H 0.321194 -0.001986 5 C 0.497681 0.036827 6 H 0.413390 -0.006088 7 C 0.831704 0.555744 8 H 0.464405 -0.125589 9 C -0.490821 -0.035818 10 H 0.222699 -0.003269 11 H 0.243416 0.017551 12 C -0.920814 0.020617 13 H 0.293659 0.002100 14 H 0.230328 -0.002414 15 H 0.246396 0.002723 16 O -0.523025 0.015578 17 O -0.556797 0.373509 18 H 0.256548 0.007259 19 O -0.599368 0.135181 20 O -0.369039 -0.003857 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.240361 0.009945 5 C 0.911071 0.030740 7 C 0.831704 0.555744 9 C -0.024705 -0.021536 12 C -0.150432 0.023026 16 O -0.523025 0.015578 17 O -0.092393 0.247920 19 O -0.599368 0.135181 20 O -0.112492 0.003401 APT charges: 1 1 C -2.228816 2 H 0.551992 3 H 0.826893 4 H 0.534674 5 C 0.125358 6 H 0.691121 7 C 0.264113 8 H 0.665054 9 C -1.043951 10 H 0.662067 11 H 0.578796 12 C -2.190603 13 H 0.443187 14 H 0.955497 15 H 0.496894 16 O -0.339224 17 O -0.590269 18 H 0.534120 19 O -0.237960 20 O -0.698942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.315256 5 C 0.816478 7 C 0.264113 9 C 0.196912 12 C -0.295025 16 O -0.339224 17 O 0.074785 19 O -0.237960 20 O -0.164821 Electronic spatial extent (au): = 1257.5418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5066 Y= 0.5269 Z= 2.1503 Tot= 3.3443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8235 YY= -62.6843 ZZ= -52.8129 XY= -0.4812 XZ= 0.7761 YZ= -2.7707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2834 YY= -6.5774 ZZ= 3.2940 XY= -0.4812 XZ= 0.7761 YZ= -2.7707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3713 YYY= 0.4807 ZZZ= -6.1838 XYY= -4.2911 XXY= 2.3273 XXZ= -2.6788 XZZ= 6.7636 YZZ= 3.8723 YYZ= 6.2892 XYZ= -1.8111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -785.3438 YYYY= -433.3348 ZZZZ= -365.8601 XXXY= -5.1401 XXXZ= -12.6328 YYYX= -3.8896 YYYZ= -4.7255 ZZZX= -7.9901 ZZZY= -6.1016 XXYY= -211.0372 XXZZ= -186.1889 YYZZ= -137.4160 XXYZ= -0.8282 YYXZ= 4.2238 ZZXY= 0.5180 N-N= 5.148166035062D+02 E-N=-2.195932952733D+03 KE= 4.946233435050D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.497 -2.809 98.443 -2.788 7.545 93.449 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00295 3.31458 1.18273 1.10563 2 H(1) 0.00021 0.92373 0.32961 0.30812 3 H(1) 0.00229 10.22382 3.64811 3.41030 4 H(1) -0.00021 -0.93722 -0.33442 -0.31262 5 C(13) -0.01409 -15.84058 -5.65231 -5.28385 6 H(1) 0.00074 3.31703 1.18360 1.10644 7 C(13) 0.05531 62.17795 22.18664 20.74033 8 H(1) -0.01209 -54.05371 -19.28771 -18.03038 9 C(13) -0.00771 -8.66282 -3.09111 -2.88961 10 H(1) 0.00078 3.47313 1.23930 1.15851 11 H(1) 0.01168 52.20341 18.62747 17.41318 12 C(13) 0.01148 12.90454 4.60466 4.30449 13 H(1) -0.00017 -0.75639 -0.26990 -0.25230 14 H(1) 0.00009 0.41445 0.14789 0.13825 15 H(1) -0.00026 -1.16330 -0.41510 -0.38804 16 O(17) 0.04582 -27.77761 -9.91174 -9.26561 17 O(17) 0.04125 -25.00286 -8.92164 -8.34006 18 H(1) 0.00148 6.62119 2.36261 2.20859 19 O(17) 0.02143 -12.98821 -4.63452 -4.33240 20 O(17) 0.02375 -14.39757 -5.13741 -4.80251 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003238 -0.009717 0.006478 2 Atom -0.003281 -0.003299 0.006580 3 Atom -0.000984 -0.000706 0.001690 4 Atom 0.002502 -0.002563 0.000061 5 Atom 0.006318 0.031446 -0.037765 6 Atom -0.005511 0.003561 0.001951 7 Atom -0.291406 -0.210715 0.502121 8 Atom -0.050425 0.060935 -0.010510 9 Atom 0.003080 -0.006473 0.003393 10 Atom 0.005916 0.000029 -0.005945 11 Atom 0.002145 -0.005070 0.002925 12 Atom 0.012340 -0.003075 -0.009266 13 Atom 0.003121 0.000006 -0.003127 14 Atom 0.004435 -0.002288 -0.002147 15 Atom 0.007240 -0.003904 -0.003336 16 Atom -0.109015 0.161680 -0.052664 17 Atom -0.396547 1.221638 -0.825092 18 Atom 0.004308 0.000617 -0.004925 19 Atom -0.178933 -0.317938 0.496870 20 Atom -0.073220 0.001333 0.071887 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000185 0.014162 0.000175 2 Atom -0.000352 0.002748 0.001079 3 Atom -0.001290 0.003309 -0.001197 4 Atom 0.001233 0.005420 0.000512 5 Atom -0.065800 0.014489 -0.008672 6 Atom 0.001553 -0.002763 -0.008275 7 Atom 0.035399 0.103214 0.287387 8 Atom -0.073277 -0.039118 0.104994 9 Atom -0.005397 -0.011016 0.009162 10 Atom -0.008164 -0.001319 0.001430 11 Atom -0.002805 -0.006027 0.002071 12 Atom 0.009876 -0.001594 0.000213 13 Atom 0.004287 -0.003191 -0.001528 14 Atom 0.000400 -0.001321 0.000283 15 Atom 0.002357 0.002671 0.001596 16 Atom 0.030773 -0.054972 -0.141480 17 Atom -0.967126 -0.054443 0.130285 18 Atom 0.004621 -0.008650 -0.000160 19 Atom 0.108888 0.396598 0.274789 20 Atom 0.019152 -0.029479 -0.049448 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0099 -1.323 -0.472 -0.441 0.3606 0.8754 -0.3220 1 C(13) Bbb -0.0093 -1.242 -0.443 -0.414 0.6533 -0.4834 -0.5827 Bcc 0.0191 2.565 0.915 0.856 0.6657 0.0003 0.7462 Baa -0.0044 -2.333 -0.832 -0.778 0.8128 0.5236 -0.2555 2 H(1) Bbb -0.0030 -1.605 -0.573 -0.535 -0.5282 0.8473 0.0561 Bcc 0.0074 3.938 1.405 1.313 0.2459 0.0894 0.9652 Baa -0.0033 -1.755 -0.626 -0.585 0.8386 0.1808 -0.5138 3 H(1) Bbb -0.0012 -0.640 -0.229 -0.214 0.0209 0.9319 0.3620 Bcc 0.0045 2.396 0.855 0.799 0.5443 -0.3143 0.7778 Baa -0.0044 -2.325 -0.830 -0.775 -0.6288 0.2196 0.7459 4 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 0.0360 0.9665 -0.2542 Bcc 0.0070 3.740 1.334 1.247 0.7767 0.1330 0.6157 Baa -0.0509 -6.833 -2.438 -2.279 0.7217 0.5296 -0.4458 5 C(13) Bbb -0.0370 -4.961 -1.770 -1.655 0.2726 0.3745 0.8862 Bcc 0.0879 11.794 4.208 3.934 -0.6363 0.7611 -0.1259 Baa -0.0068 -3.637 -1.298 -1.213 0.7752 0.3188 0.5453 6 H(1) Bbb -0.0048 -2.552 -0.911 -0.851 -0.6073 0.6135 0.5047 Bcc 0.0116 6.189 2.208 2.065 0.1736 0.7224 -0.6693 Baa -0.3123 -41.903 -14.952 -13.977 0.1226 0.9309 -0.3440 7 C(13) Bbb -0.3044 -40.847 -14.575 -13.625 0.9853 -0.1558 -0.0706 Bcc 0.6167 82.750 29.527 27.602 0.1193 0.3303 0.9363 Baa -0.0940 -50.170 -17.902 -16.735 0.5951 0.6243 -0.5061 8 H(1) Bbb -0.0733 -39.109 -13.955 -13.045 0.7213 -0.1373 0.6789 Bcc 0.1673 89.279 31.857 29.780 -0.3544 0.7690 0.5320 Baa -0.0121 -1.620 -0.578 -0.540 -0.1253 0.8119 -0.5702 9 C(13) Bbb -0.0065 -0.869 -0.310 -0.290 0.7739 0.4396 0.4559 Bcc 0.0185 2.489 0.888 0.830 -0.6208 0.3841 0.6834 Baa -0.0064 -3.411 -1.217 -1.138 -0.2208 -0.4709 0.8541 10 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 0.5400 0.6703 0.5091 Bcc 0.0119 6.325 2.257 2.110 0.8122 -0.5736 -0.1063 Baa -0.0060 -3.219 -1.148 -1.074 0.3241 0.9460 -0.0006 11 H(1) Bbb -0.0034 -1.791 -0.639 -0.598 0.6643 -0.2271 0.7121 Bcc 0.0094 5.010 1.788 1.671 -0.6735 0.2312 0.7020 Baa -0.0098 -1.309 -0.467 -0.437 0.2292 -0.3674 0.9014 12 C(13) Bbb -0.0075 -1.002 -0.358 -0.334 -0.3748 0.8213 0.4301 Bcc 0.0172 2.312 0.825 0.771 0.8983 0.4364 -0.0505 Baa -0.0045 -2.400 -0.856 -0.800 0.4377 -0.1141 0.8918 13 H(1) Bbb -0.0028 -1.494 -0.533 -0.498 -0.4356 0.8408 0.3214 Bcc 0.0073 3.893 1.389 1.299 0.7865 0.5292 -0.3183 Baa -0.0027 -1.446 -0.516 -0.482 0.1725 -0.6563 0.7345 14 H(1) Bbb -0.0020 -1.065 -0.380 -0.355 0.0871 0.7530 0.6523 Bcc 0.0047 2.511 0.896 0.838 0.9811 0.0485 -0.1871 Baa -0.0052 -2.797 -0.998 -0.933 -0.0107 0.7740 -0.6331 15 H(1) Bbb -0.0032 -1.714 -0.612 -0.572 -0.3224 0.5966 0.7349 Bcc 0.0085 4.511 1.610 1.505 0.9466 0.2120 0.2431 Baa -0.1552 11.230 4.007 3.746 0.6690 0.2479 0.7007 16 O(17) Bbb -0.0846 6.124 2.185 2.043 0.7282 -0.4075 -0.5510 Bcc 0.2398 -17.354 -6.192 -5.789 0.1489 0.8789 -0.4531 Baa -0.8503 61.530 21.956 20.524 0.8513 0.4174 -0.3179 17 O(17) Bbb -0.8311 60.136 21.458 20.059 0.3110 0.0865 0.9465 Bcc 1.6814 -121.667 -43.414 -40.584 -0.4225 0.9046 0.0562 Baa -0.0106 -5.653 -2.017 -1.886 0.5387 -0.2104 0.8158 18 H(1) Bbb -0.0005 -0.266 -0.095 -0.089 -0.2059 0.9061 0.3696 Bcc 0.0111 5.919 2.112 1.974 0.8169 0.3671 -0.4448 Baa -0.4045 29.272 10.445 9.764 0.2127 0.9046 -0.3693 19 O(17) Bbb -0.3562 25.776 9.198 8.598 0.8911 -0.3346 -0.3065 Bcc 0.7608 -55.048 -19.642 -18.362 0.4009 0.2639 0.8773 Baa -0.0803 5.812 2.074 1.939 0.9793 -0.1430 0.1432 20 O(17) Bbb -0.0239 1.731 0.618 0.577 0.0593 0.8795 0.4722 Bcc 0.1042 -7.543 -2.692 -2.516 -0.1935 -0.4539 0.8698 --------------------------------------------------------------------------------- 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 -0.001305882 0.000140699 -0.000478348 2 1 0.001844468 -0.001580613 -0.003116446 3 1 -0.002295191 0.002892675 -0.002111719 4 1 -0.002677214 -0.002331351 0.000475558 5 6 0.003684306 -0.002943799 -0.007366668 6 1 0.001649306 0.002136733 -0.000784386 7 6 0.004140829 0.008877409 0.004881680 8 1 0.006362499 -0.010452882 -0.003016962 9 6 -0.000097241 -0.000947327 -0.000656880 10 1 0.001346117 -0.003595212 0.001369538 11 1 0.000851465 -0.001210530 -0.004015638 12 6 0.000655115 0.000562571 0.000208267 13 1 -0.000212322 0.003544245 -0.001430370 14 1 0.003971833 -0.000906894 -0.001279864 15 1 0.000799420 0.000742313 0.003893033 16 8 -0.014034064 0.002232851 -0.004649021 17 8 0.001712822 0.012555721 0.015870501 18 1 -0.000231826 0.008473921 0.007700276 19 8 0.009921321 -0.010871418 -0.003819633 20 8 -0.016085761 -0.007319110 -0.001672919 ------------------------------------------------------------------- Cartesian Forces: Max 0.016085761 RMS 0.005494412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017394708 RMS 0.003740929 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 --- -0.08068 -0.00900 0.00105 0.00168 0.00229 Eigenvalues --- 0.00491 0.00857 0.01743 0.02405 0.03057 Eigenvalues --- 0.03392 0.03601 0.03780 0.04355 0.04449 Eigenvalues --- 0.04472 0.04557 0.04927 0.06024 0.07101 Eigenvalues --- 0.07172 0.09103 0.10519 0.11137 0.12077 Eigenvalues --- 0.12271 0.13225 0.14344 0.15069 0.15419 Eigenvalues --- 0.16039 0.16896 0.18586 0.19762 0.20517 Eigenvalues --- 0.23466 0.24958 0.27152 0.27621 0.29328 Eigenvalues --- 0.29901 0.30203 0.31753 0.32543 0.32828 Eigenvalues --- 0.32954 0.33016 0.33114 0.33289 0.33491 Eigenvalues --- 0.33746 0.34456 0.43948 0.46086 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73420 0.59301 0.13839 -0.11953 -0.10636 A19 D48 R6 D12 A33 1 0.08456 -0.07295 -0.06562 0.05795 0.05779 RFO step: Lambda0=7.869094357D-04 Lambda=-9.16849279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07164940 RMS(Int)= 0.04851283 Iteration 2 RMS(Cart)= 0.03402386 RMS(Int)= 0.02823149 Iteration 3 RMS(Cart)= 0.03289592 RMS(Int)= 0.00894287 Iteration 4 RMS(Cart)= 0.01397143 RMS(Int)= 0.00063393 Iteration 5 RMS(Cart)= 0.00061023 RMS(Int)= 0.00019571 Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00019570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07092 -0.00392 0.00000 -0.01094 -0.01094 2.05998 R2 2.07002 -0.00421 0.00000 -0.01219 -0.01219 2.05784 R3 2.06300 -0.00351 0.00000 -0.00996 -0.00996 2.05305 R4 2.87248 -0.00677 0.00000 -0.02043 -0.02043 2.85205 R5 2.07634 -0.00278 0.00000 -0.00502 -0.00502 2.07132 R6 2.94206 -0.00828 0.00000 -0.00412 -0.00420 2.93786 R7 2.70954 -0.01010 0.00000 -0.04711 -0.04733 2.66221 R8 2.56529 -0.00108 0.00000 -0.04185 -0.04173 2.52356 R9 2.86866 -0.00776 0.00000 -0.01724 -0.01724 2.85142 R10 2.60674 -0.01177 0.00000 -0.00805 -0.00805 2.59870 R11 2.37481 -0.01256 0.00000 -0.00817 -0.00800 2.36680 R12 2.07098 -0.00405 0.00000 -0.01142 -0.01142 2.05956 R13 2.08101 -0.00416 0.00000 -0.01164 -0.01164 2.06937 R14 2.90411 -0.00658 0.00000 -0.02075 -0.02075 2.88336 R15 2.06989 -0.00376 0.00000 -0.01100 -0.01100 2.05889 R16 2.06999 -0.00426 0.00000 -0.01211 -0.01211 2.05788 R17 2.07010 -0.00399 0.00000 -0.01125 -0.01125 2.05885 R18 2.71050 -0.01385 0.00000 -0.08810 -0.08805 2.62245 R19 1.85675 -0.01142 0.00000 -0.03819 -0.03819 1.81856 R20 2.74218 -0.01739 0.00000 -0.07478 -0.07478 2.66740 A1 1.88463 0.00060 0.00000 0.00277 0.00276 1.88739 A2 1.90289 0.00056 0.00000 0.00176 0.00174 1.90463 A3 1.91519 -0.00046 0.00000 -0.00070 -0.00072 1.91448 A4 1.90477 0.00072 0.00000 0.00076 0.00077 1.90554 A5 1.91320 -0.00056 0.00000 0.00537 0.00537 1.91857 A6 1.94220 -0.00079 0.00000 -0.00960 -0.00961 1.93259 A7 1.93847 0.00056 0.00000 0.00278 0.00225 1.94072 A8 2.04850 -0.00196 0.00000 -0.01976 -0.01988 2.02862 A9 1.90446 0.00083 0.00000 0.01535 0.01563 1.92008 A10 1.84023 0.00042 0.00000 -0.02053 -0.02073 1.81950 A11 1.89878 -0.00025 0.00000 0.00134 0.00141 1.90019 A12 1.82594 0.00044 0.00000 0.02203 0.02194 1.84788 A13 1.50654 -0.00175 0.00000 -0.01308 -0.01391 1.49263 A14 2.07156 -0.00038 0.00000 -0.03104 -0.03132 2.04024 A15 2.06553 0.00096 0.00000 0.02053 0.02004 2.08556 A16 2.00012 0.00061 0.00000 -0.00890 -0.00920 1.99092 A17 1.91729 0.00034 0.00000 0.06054 0.06041 1.97770 A18 1.87680 0.00006 0.00000 -0.01633 -0.01635 1.86045 A19 2.36309 -0.00208 0.00000 -0.00239 -0.00244 2.36065 A20 1.88408 0.00069 0.00000 0.00222 0.00223 1.88631 A21 1.89797 0.00021 0.00000 -0.00419 -0.00420 1.89378 A22 1.98868 -0.00251 0.00000 -0.00529 -0.00530 1.98338 A23 1.85562 -0.00007 0.00000 0.00283 0.00283 1.85845 A24 1.91550 0.00091 0.00000 0.00378 0.00378 1.91928 A25 1.91702 0.00092 0.00000 0.00116 0.00113 1.91815 A26 1.95805 -0.00083 0.00000 -0.00355 -0.00356 1.95449 A27 1.91727 0.00004 0.00000 0.00389 0.00389 1.92115 A28 1.93995 -0.00067 0.00000 -0.00277 -0.00278 1.93717 A29 1.88024 0.00051 0.00000 0.00149 0.00150 1.88174 A30 1.88019 0.00055 0.00000 -0.00158 -0.00160 1.87860 A31 1.88559 0.00049 0.00000 0.00279 0.00279 1.88838 A32 1.82811 0.00045 0.00000 0.00404 0.00360 1.83171 A33 1.63184 0.00278 0.00000 0.02029 0.02025 1.65209 A34 1.97395 -0.00337 0.00000 -0.01807 -0.01807 1.95588 A35 1.80738 -0.00142 0.00000 -0.01417 -0.01417 1.79321 D1 -1.01649 0.00025 0.00000 0.00319 0.00324 -1.01325 D2 1.10188 -0.00022 0.00000 -0.03760 -0.03752 1.06436 D3 -3.10958 -0.00032 0.00000 -0.01007 -0.01019 -3.11977 D4 1.05044 0.00036 0.00000 0.00937 0.00942 1.05986 D5 -3.11437 -0.00010 0.00000 -0.03142 -0.03134 3.13747 D6 -1.04265 -0.00021 0.00000 -0.00389 -0.00401 -1.04666 D7 -3.12411 0.00037 0.00000 0.00768 0.00772 -3.11638 D8 -1.00573 -0.00009 0.00000 -0.03311 -0.03304 -1.03877 D9 1.06599 -0.00020 0.00000 -0.00558 -0.00571 1.06028 D10 2.63523 0.00006 0.00000 -0.01839 -0.01873 2.61650 D11 -1.62124 -0.00032 0.00000 -0.04235 -0.04228 -1.66352 D12 0.70478 0.00051 0.00000 -0.08318 -0.08349 0.62129 D13 -1.47930 -0.00021 0.00000 -0.04501 -0.04497 -1.52428 D14 0.54741 -0.00059 0.00000 -0.06898 -0.06852 0.47889 D15 2.87343 0.00024 0.00000 -0.10981 -0.10973 2.76370 D16 0.52207 -0.00013 0.00000 -0.04269 -0.04299 0.47908 D17 2.54879 -0.00051 0.00000 -0.06665 -0.06654 2.48225 D18 -1.40838 0.00032 0.00000 -0.10748 -0.10775 -1.51612 D19 -2.92439 0.00109 0.00000 0.03669 0.03651 -2.88788 D20 1.24139 0.00006 0.00000 0.02313 0.02316 1.26455 D21 -0.71848 -0.00053 0.00000 0.03546 0.03573 -0.68275 D22 -0.23794 -0.00028 0.00000 0.05129 0.05104 -0.18690 D23 -2.33193 0.00089 0.00000 0.09405 0.09398 -2.23795 D24 1.83648 0.00013 0.00000 0.07594 0.07563 1.91211 D25 2.85957 0.00126 0.00000 0.02051 0.02077 2.88034 D26 0.85328 0.00088 0.00000 0.01818 0.01844 0.87173 D27 -1.29127 0.00126 0.00000 0.02346 0.02371 -1.26756 D28 -1.68194 -0.00078 0.00000 -0.01909 -0.01902 -1.70096 D29 2.59496 -0.00117 0.00000 -0.02142 -0.02135 2.57361 D30 0.45040 -0.00078 0.00000 -0.01614 -0.01608 0.43432 D31 0.45493 0.00010 0.00000 0.04066 0.04034 0.49527 D32 -1.55136 -0.00029 0.00000 0.03833 0.03801 -1.51335 D33 2.58727 0.00010 0.00000 0.04361 0.04328 2.63055 D34 0.73710 -0.00123 0.00000 0.08539 0.08587 0.82297 D35 -0.95117 0.00028 0.00000 0.05703 0.05675 -0.89443 D36 -3.13847 -0.00073 0.00000 0.04004 0.03985 -3.09862 D37 -0.16791 0.00024 0.00000 -0.02939 -0.02989 -0.19780 D38 1.02858 -0.00036 0.00000 -0.00234 -0.00234 1.02624 D39 3.11942 -0.00023 0.00000 -0.00014 -0.00014 3.11927 D40 -1.07785 -0.00003 0.00000 0.00409 0.00409 -1.07376 D41 -3.13964 -0.00053 0.00000 -0.00033 -0.00033 -3.13997 D42 -1.04881 -0.00040 0.00000 0.00187 0.00187 -1.04694 D43 1.03711 -0.00020 0.00000 0.00611 0.00610 1.04321 D44 -1.10554 0.00044 0.00000 0.00598 0.00599 -1.09955 D45 0.98530 0.00057 0.00000 0.00818 0.00818 0.99348 D46 3.07122 0.00078 0.00000 0.01242 0.01241 3.08363 D47 0.51941 0.00051 0.00000 -0.01056 -0.01074 0.50867 D48 0.76383 -0.00080 0.00000 0.68626 0.68626 1.45009 Item Value Threshold Converged? Maximum Force 0.017395 0.000450 NO RMS Force 0.003741 0.000300 NO Maximum Displacement 1.054320 0.001800 NO RMS Displacement 0.137647 0.001200 NO Predicted change in Energy=-5.136972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264800 -0.223110 1.865416 2 1 0 0.661970 0.323688 2.590619 3 1 0 1.728042 -1.065861 2.376309 4 1 0 2.041556 0.432438 1.481713 5 6 0 0.384743 -0.721377 0.745130 6 1 0 -0.417417 -1.363389 1.126948 7 6 0 -0.356629 0.366361 -0.081990 8 1 0 -0.267980 -0.495182 -1.098459 9 6 0 -1.772003 0.689806 0.328987 10 1 0 -2.056790 1.627447 -0.148039 11 1 0 -1.787169 0.873269 1.408464 12 6 0 -2.776951 -0.401890 -0.026497 13 1 0 -2.523849 -1.355455 0.435781 14 1 0 -3.771772 -0.119718 0.314968 15 1 0 -2.818666 -0.558148 -1.103921 16 8 0 1.152404 -1.453731 -0.181704 17 8 0 0.344880 -1.567841 -1.304517 18 1 0 1.475649 1.231377 -1.722990 19 8 0 0.264318 1.567796 -0.331130 20 8 0 1.590844 1.395638 -0.781793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090096 0.000000 3 H 1.088960 1.764449 0.000000 4 H 1.086426 1.773346 1.772990 0.000000 5 C 1.509241 2.138888 2.140996 2.149156 0.000000 6 H 2.162273 2.480653 2.500484 3.065518 1.096095 7 C 2.601710 2.860455 3.527087 2.863708 1.554649 8 H 3.347833 3.891612 4.047689 3.584929 1.968764 9 C 3.523663 3.342641 4.418621 3.992274 2.610779 10 H 4.302501 4.073290 5.286888 4.569527 3.503685 11 H 3.274960 2.774493 4.129607 3.854716 2.774907 12 C 4.466212 4.382002 5.148717 5.117501 3.270136 13 H 4.204749 4.196700 4.682743 5.013328 2.992935 14 H 5.270828 5.003325 5.949139 5.954910 4.221806 15 H 5.060030 5.151902 5.748245 5.593615 3.702359 16 O 2.391184 3.329492 2.650515 2.667429 1.408783 17 O 3.564131 4.341718 3.964038 3.826604 2.217914 18 H 3.877712 4.482543 4.705875 3.350921 3.330907 19 O 3.005516 3.200399 4.050785 2.781010 2.532420 20 O 3.119995 3.658558 4.006421 2.500871 2.875401 6 7 8 9 10 6 H 0.000000 7 C 2.111223 0.000000 8 H 2.393439 1.335411 0.000000 9 C 2.585973 1.508907 2.388280 0.000000 10 H 3.641186 2.117840 2.934057 1.089875 0.000000 11 H 2.637824 2.127170 3.235004 1.095062 1.750480 12 C 2.796840 2.539930 2.729971 1.525808 2.156760 13 H 2.216942 2.815950 2.860578 2.181690 3.075174 14 H 3.668477 3.472326 3.796749 2.157452 2.491610 15 H 3.375083 2.821469 2.551470 2.169359 2.504195 16 O 2.045744 2.366403 1.943386 3.661655 4.449013 17 O 2.556349 2.393287 1.252459 3.499499 4.161168 18 H 4.294026 2.607370 2.532052 3.879582 3.887861 19 O 3.344040 1.375170 2.264511 2.313704 2.329082 20 O 3.910069 2.311231 2.670338 3.611201 3.709530 11 12 13 14 15 11 H 0.000000 12 C 2.159818 0.000000 13 H 2.540870 1.089517 0.000000 14 H 2.473945 1.088985 1.760384 0.000000 15 H 3.070020 1.089495 1.758777 1.764618 0.000000 16 O 4.072426 4.070662 3.729046 5.125796 4.173962 17 O 4.226691 3.569118 3.362045 4.654741 3.326821 18 H 4.536544 4.861096 5.229530 5.789141 4.693271 19 O 2.777977 3.636177 4.111864 4.422122 3.823825 20 O 4.059689 4.783222 5.097225 5.679511 4.833718 16 17 18 19 20 16 O 0.000000 17 O 1.387742 0.000000 18 H 3.112854 3.047849 0.000000 19 O 3.152881 3.284234 1.875573 0.000000 20 O 2.944698 3.256973 0.962342 1.411527 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306328 -0.364193 1.787942 2 1 0 0.725671 0.122030 2.571992 3 1 0 1.769239 -1.254273 2.211385 4 1 0 2.083289 0.314579 1.447468 5 6 0 0.396981 -0.750597 0.647070 6 1 0 -0.405242 -1.415444 0.987426 7 6 0 -0.347393 0.414798 -0.063349 8 1 0 -0.290812 -0.353229 -1.154338 9 6 0 -1.749710 0.715537 0.405546 10 1 0 -2.032306 1.695148 0.020413 11 1 0 -1.740188 0.801807 1.497163 12 6 0 -2.775665 -0.328971 -0.024002 13 1 0 -2.525253 -1.322777 0.345714 14 1 0 -3.759520 -0.067689 0.362844 15 1 0 -2.841662 -0.387712 -1.109908 16 8 0 1.135878 -1.405368 -0.357905 17 8 0 0.303898 -1.409742 -1.468588 18 1 0 1.461434 1.403232 -1.660072 19 8 0 0.283564 1.626886 -0.217721 20 8 0 1.598172 1.481336 -0.710701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7859936 1.3433855 1.1652540 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 518.3131243423 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 = 518.3006058009 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999196 -0.036766 -0.008363 0.013659 Ang= -4.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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) = -497.810775892 A.U. after 18 cycles NFock= 18 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185271 -0.000370834 -0.000029981 2 1 0.000130426 0.000068892 -0.000278975 3 1 0.000014640 -0.000063979 0.000008878 4 1 0.000293352 0.000071059 0.000285634 5 6 -0.001883452 0.001689554 0.002586187 6 1 0.000489777 0.000412177 0.000739687 7 6 -0.000816503 0.000585082 0.000532250 8 1 0.003642853 -0.000283174 -0.002265473 9 6 -0.000445336 -0.001067679 0.000087630 10 1 -0.000062672 -0.000137329 0.000005596 11 1 -0.000078999 0.000066854 0.000088299 12 6 -0.000172461 0.000049010 0.000141763 13 1 -0.000057640 0.000006707 -0.000151380 14 1 -0.000002797 -0.000043880 -0.000049243 15 1 0.000141382 0.000000054 0.000014603 16 8 0.003118495 0.003992497 -0.000748583 17 8 -0.005163723 -0.001672246 -0.002488944 18 1 -0.000958514 -0.001793838 -0.002631816 19 8 -0.003559267 -0.000950985 0.001040910 20 8 0.005185166 -0.000557941 0.003112958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185166 RMS 0.001634268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005755279 RMS 0.001343583 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 --- -0.08004 0.00082 0.00112 0.00181 0.00230 Eigenvalues --- 0.00610 0.00913 0.01775 0.02403 0.03056 Eigenvalues --- 0.03395 0.03619 0.03781 0.04354 0.04449 Eigenvalues --- 0.04472 0.04557 0.04934 0.06020 0.07102 Eigenvalues --- 0.07191 0.09135 0.10516 0.11149 0.12077 Eigenvalues --- 0.12272 0.13222 0.14346 0.15073 0.15415 Eigenvalues --- 0.16039 0.16897 0.18629 0.19794 0.20709 Eigenvalues --- 0.23477 0.25098 0.27149 0.27613 0.29364 Eigenvalues --- 0.29999 0.30365 0.31766 0.32548 0.32828 Eigenvalues --- 0.32954 0.33016 0.33114 0.33290 0.33491 Eigenvalues --- 0.33747 0.34459 0.44160 0.46080 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73548 0.59501 0.13499 -0.11478 -0.10906 A19 R6 A33 D27 D25 1 0.08415 -0.06581 0.06032 0.05820 0.05520 RFO step: Lambda0=9.285301729D-05 Lambda=-2.12610488D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04914774 RMS(Int)= 0.01710136 Iteration 2 RMS(Cart)= 0.02851421 RMS(Int)= 0.00245447 Iteration 3 RMS(Cart)= 0.00229872 RMS(Int)= 0.00025280 Iteration 4 RMS(Cart)= 0.00000951 RMS(Int)= 0.00025274 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00022 0.00000 -0.00056 -0.00056 2.05942 R2 2.05784 0.00006 0.00000 -0.00005 -0.00005 2.05779 R3 2.05305 0.00015 0.00000 -0.00072 -0.00072 2.05233 R4 2.85205 0.00026 0.00000 0.00038 0.00038 2.85243 R5 2.07132 -0.00034 0.00000 -0.00273 -0.00273 2.06859 R6 2.93786 -0.00200 0.00000 -0.00397 -0.00392 2.93394 R7 2.66221 0.00176 0.00000 0.01037 0.01032 2.67254 R8 2.52356 0.00139 0.00000 -0.02397 -0.02400 2.49957 R9 2.85142 0.00043 0.00000 -0.00082 -0.00082 2.85060 R10 2.59870 -0.00286 0.00000 -0.00947 -0.00947 2.58922 R11 2.36680 -0.00227 0.00000 0.03460 0.03456 2.40136 R12 2.05956 -0.00011 0.00000 -0.00011 -0.00011 2.05945 R13 2.06937 0.00010 0.00000 -0.00023 -0.00023 2.06913 R14 2.88336 0.00007 0.00000 -0.00061 -0.00061 2.88275 R15 2.05889 -0.00008 0.00000 -0.00027 -0.00027 2.05862 R16 2.05788 -0.00002 0.00000 -0.00043 -0.00043 2.05746 R17 2.05885 -0.00002 0.00000 -0.00020 -0.00020 2.05865 R18 2.62245 0.00350 0.00000 0.00993 0.00998 2.63243 R19 1.81856 0.00300 0.00000 0.00866 0.00866 1.82722 R20 2.66740 0.00410 0.00000 0.01320 0.01320 2.68060 A1 1.88739 0.00010 0.00000 0.00005 0.00004 1.88743 A2 1.90463 -0.00022 0.00000 -0.00287 -0.00287 1.90177 A3 1.91448 -0.00013 0.00000 -0.00394 -0.00394 1.91053 A4 1.90554 -0.00021 0.00000 0.00118 0.00117 1.90671 A5 1.91857 -0.00011 0.00000 -0.00279 -0.00279 1.91577 A6 1.93259 0.00056 0.00000 0.00820 0.00820 1.94079 A7 1.94072 -0.00096 0.00000 -0.00677 -0.00697 1.93375 A8 2.02862 0.00097 0.00000 0.01222 0.01232 2.04094 A9 1.92008 0.00066 0.00000 0.00171 0.00215 1.92224 A10 1.81950 0.00080 0.00000 0.01263 0.01266 1.83216 A11 1.90019 0.00064 0.00000 0.00270 0.00266 1.90285 A12 1.84788 -0.00214 0.00000 -0.02296 -0.02336 1.82452 A13 1.49263 0.00159 0.00000 0.01732 0.01699 1.50962 A14 2.04024 0.00071 0.00000 0.00806 0.00822 2.04846 A15 2.08556 -0.00386 0.00000 -0.01650 -0.01651 2.06906 A16 1.99092 -0.00117 0.00000 -0.01495 -0.01466 1.97627 A17 1.97770 -0.00118 0.00000 -0.01869 -0.01872 1.95898 A18 1.86045 0.00314 0.00000 0.01875 0.01862 1.87907 A19 2.36065 0.00096 0.00000 -0.01172 -0.01291 2.34773 A20 1.88631 0.00007 0.00000 0.00075 0.00074 1.88706 A21 1.89378 0.00011 0.00000 0.00068 0.00069 1.89446 A22 1.98338 -0.00012 0.00000 -0.00384 -0.00384 1.97954 A23 1.85845 -0.00002 0.00000 0.00048 0.00048 1.85893 A24 1.91928 -0.00008 0.00000 -0.00038 -0.00038 1.91890 A25 1.91815 0.00006 0.00000 0.00256 0.00256 1.92071 A26 1.95449 0.00016 0.00000 0.00042 0.00042 1.95491 A27 1.92115 0.00011 0.00000 0.00115 0.00115 1.92230 A28 1.93717 -0.00020 0.00000 -0.00201 -0.00201 1.93516 A29 1.88174 -0.00006 0.00000 0.00104 0.00104 1.88278 A30 1.87860 -0.00005 0.00000 -0.00120 -0.00120 1.87740 A31 1.88838 0.00004 0.00000 0.00065 0.00065 1.88903 A32 1.83171 0.00114 0.00000 -0.00629 -0.00767 1.82404 A33 1.65209 -0.00232 0.00000 -0.02051 -0.02170 1.63038 A34 1.95588 -0.00576 0.00000 0.00283 0.00283 1.95871 A35 1.79321 -0.00094 0.00000 0.01084 0.01084 1.80404 D1 -1.01325 -0.00019 0.00000 -0.02234 -0.02233 -1.03558 D2 1.06436 0.00082 0.00000 -0.00212 -0.00204 1.06232 D3 -3.11977 -0.00081 0.00000 -0.02245 -0.02255 3.14087 D4 1.05986 -0.00021 0.00000 -0.02637 -0.02636 1.03351 D5 3.13747 0.00080 0.00000 -0.00615 -0.00607 3.13141 D6 -1.04666 -0.00083 0.00000 -0.02648 -0.02657 -1.07323 D7 -3.11638 -0.00019 0.00000 -0.02143 -0.02141 -3.13780 D8 -1.03877 0.00082 0.00000 -0.00121 -0.00113 -1.03990 D9 1.06028 -0.00081 0.00000 -0.02154 -0.02163 1.03865 D10 2.61650 -0.00053 0.00000 0.00499 0.00463 2.62113 D11 -1.66352 -0.00092 0.00000 -0.00168 -0.00167 -1.66519 D12 0.62129 0.00056 0.00000 0.01936 0.01929 0.64059 D13 -1.52428 -0.00055 0.00000 0.01338 0.01320 -1.51108 D14 0.47889 -0.00094 0.00000 0.00671 0.00690 0.48578 D15 2.76370 0.00054 0.00000 0.02775 0.02785 2.79155 D16 0.47908 -0.00037 0.00000 0.01240 0.01184 0.49092 D17 2.48225 -0.00076 0.00000 0.00573 0.00554 2.48779 D18 -1.51612 0.00072 0.00000 0.02677 0.02650 -1.48963 D19 -2.88788 -0.00109 0.00000 -0.05899 -0.05911 -2.94699 D20 1.26455 -0.00074 0.00000 -0.05343 -0.05355 1.21100 D21 -0.68275 -0.00091 0.00000 -0.05806 -0.05798 -0.74073 D22 -0.18690 0.00145 0.00000 0.05429 0.05426 -0.13265 D23 -2.23795 0.00010 0.00000 0.03952 0.03964 -2.19831 D24 1.91211 -0.00227 0.00000 0.04096 0.04070 1.95281 D25 2.88034 -0.00109 0.00000 -0.00075 -0.00055 2.87979 D26 0.87173 -0.00115 0.00000 -0.00206 -0.00186 0.86987 D27 -1.26756 -0.00123 0.00000 -0.00325 -0.00304 -1.27060 D28 -1.70096 0.00058 0.00000 0.01628 0.01619 -1.68477 D29 2.57361 0.00051 0.00000 0.01497 0.01488 2.58849 D30 0.43432 0.00044 0.00000 0.01378 0.01370 0.44802 D31 0.49527 0.00065 0.00000 -0.00387 -0.00398 0.49128 D32 -1.51335 0.00058 0.00000 -0.00518 -0.00529 -1.51864 D33 2.63055 0.00051 0.00000 -0.00637 -0.00648 2.62407 D34 0.82297 -0.00196 0.00000 -0.05768 -0.05774 0.76523 D35 -0.89443 -0.00122 0.00000 -0.05907 -0.05897 -0.95339 D36 -3.09862 -0.00127 0.00000 -0.04113 -0.04118 -3.13980 D37 -0.19780 -0.00223 0.00000 -0.09263 -0.09222 -0.29002 D38 1.02624 -0.00001 0.00000 -0.00142 -0.00142 1.02482 D39 3.11927 0.00009 0.00000 0.00094 0.00094 3.12021 D40 -1.07376 0.00009 0.00000 0.00121 0.00121 -1.07255 D41 -3.13997 -0.00006 0.00000 -0.00339 -0.00339 3.13982 D42 -1.04694 0.00004 0.00000 -0.00103 -0.00103 -1.04797 D43 1.04321 0.00004 0.00000 -0.00076 -0.00076 1.04245 D44 -1.09955 -0.00010 0.00000 -0.00152 -0.00152 -1.10107 D45 0.99348 0.00000 0.00000 0.00084 0.00084 0.99432 D46 3.08363 0.00000 0.00000 0.00111 0.00111 3.08475 D47 0.50867 0.00168 0.00000 0.07532 0.07519 0.58386 D48 1.45009 -0.00240 0.00000 -0.36193 -0.36193 1.08816 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.592425 0.001800 NO RMS Displacement 0.074719 0.001200 NO Predicted change in Energy=-1.208513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281086 -0.202290 1.846443 2 1 0 0.677464 0.324815 2.584998 3 1 0 1.751958 -1.052413 2.337713 4 1 0 2.050714 0.468470 1.475976 5 6 0 0.394139 -0.687444 0.725568 6 1 0 -0.381194 -1.359660 1.106676 7 6 0 -0.373714 0.393676 -0.081943 8 1 0 -0.296920 -0.435506 -1.109625 9 6 0 -1.791792 0.694147 0.335498 10 1 0 -2.091297 1.631886 -0.132094 11 1 0 -1.807419 0.866654 1.416648 12 6 0 -2.778836 -0.409274 -0.032342 13 1 0 -2.509576 -1.364363 0.417147 14 1 0 -3.778321 -0.148075 0.311459 15 1 0 -2.816254 -0.552716 -1.111600 16 8 0 1.164002 -1.373413 -0.242343 17 8 0 0.300751 -1.536356 -1.323433 18 1 0 1.520514 0.917879 -1.561831 19 8 0 0.248059 1.588710 -0.332192 20 8 0 1.596616 1.417391 -0.737429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089800 0.000000 3 H 1.088934 1.764213 0.000000 4 H 1.086044 1.770983 1.773395 0.000000 5 C 1.509440 2.135983 2.139132 2.154876 0.000000 6 H 2.156370 2.478638 2.481973 3.064737 1.094650 7 C 2.610021 2.867454 3.530495 2.882804 1.552576 8 H 3.358992 3.895864 4.057415 3.607477 1.977111 9 C 3.539651 3.360637 4.429165 4.014532 2.615194 10 H 4.318770 4.093539 5.298681 4.593003 3.506033 11 H 3.296396 2.798798 4.147330 3.879079 2.782026 12 C 4.478352 4.397199 5.153531 5.135173 3.274076 13 H 4.214548 4.208340 4.684715 5.027588 2.997483 14 H 5.287411 5.024602 5.958819 5.976108 4.227508 15 H 5.065670 5.161488 5.745957 5.605867 3.701346 16 O 2.397553 3.333850 2.665599 2.670470 1.414246 17 O 3.576158 4.345309 3.967895 3.862433 2.219860 18 H 3.595614 4.273015 4.375164 3.116305 3.012968 19 O 3.003544 3.208086 4.045447 2.788185 2.514174 20 O 3.065831 3.616225 3.947222 2.450677 2.831367 6 7 8 9 10 6 H 0.000000 7 C 2.118268 0.000000 8 H 2.402739 1.322713 0.000000 9 C 2.608184 1.508471 2.366250 0.000000 10 H 3.661742 2.117964 2.906796 1.089816 0.000000 11 H 2.662080 2.127203 3.218583 1.094937 1.750648 12 C 2.819447 2.536099 2.705759 1.525484 2.156153 13 H 2.237294 2.810996 2.844232 2.181593 3.074758 14 H 3.693343 3.469814 3.771240 2.157826 2.492198 15 H 3.391375 2.814579 2.522060 2.167552 2.501496 16 O 2.051261 2.347957 1.940655 3.653138 4.431810 17 O 2.530159 2.391908 1.270746 3.479358 4.144748 18 H 3.990565 2.460276 2.310673 3.823779 3.949574 19 O 3.340537 1.370157 2.235811 2.325305 2.348295 20 O 3.876141 2.315136 2.675301 3.627059 3.743413 11 12 13 14 15 11 H 0.000000 12 C 2.161299 0.000000 13 H 2.543514 1.089374 0.000000 14 H 2.477008 1.088759 1.760751 0.000000 15 H 3.069918 1.089391 1.757808 1.764768 0.000000 16 O 4.074247 4.064434 3.732315 5.121982 4.155910 17 O 4.210330 3.524355 3.310156 4.608581 3.275384 18 H 4.466442 4.752377 5.036528 5.720414 4.601404 19 O 2.793706 3.639223 4.109343 4.431980 3.818795 20 O 4.065810 4.793582 5.092349 5.695682 4.847138 16 17 18 19 20 16 O 0.000000 17 O 1.393022 0.000000 18 H 2.667990 2.750987 0.000000 19 O 3.101805 3.278929 1.892398 0.000000 20 O 2.867203 3.278306 0.966924 1.418511 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337879 -0.226175 1.789373 2 1 0 0.771255 0.317321 2.545159 3 1 0 1.797466 -1.090405 2.266513 4 1 0 2.115947 0.422303 1.397482 5 6 0 0.405510 -0.683584 0.693986 6 1 0 -0.377997 -1.333365 1.096676 7 6 0 -0.353060 0.420681 -0.090657 8 1 0 -0.329913 -0.408939 -1.120592 9 6 0 -1.749252 0.761924 0.367257 10 1 0 -2.034374 1.708685 -0.091054 11 1 0 -1.728991 0.933284 1.448513 12 6 0 -2.778274 -0.311624 0.027097 13 1 0 -2.524397 -1.274817 0.468166 14 1 0 -3.759473 -0.021779 0.399433 15 1 0 -2.850631 -0.452384 -1.050736 16 8 0 1.127044 -1.390415 -0.295898 17 8 0 0.228922 -1.526502 -1.352007 18 1 0 1.512748 0.891329 -1.623697 19 8 0 0.296058 1.597363 -0.357857 20 8 0 1.626918 1.387234 -0.801513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8236237 1.3414823 1.1694769 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.6092646604 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.5966050740 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 0.038903 -0.005769 0.005746 Ang= 4.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812010840 A.U. after 17 cycles NFock= 17 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123862 0.000000263 0.000007484 2 1 -0.000044195 0.000026277 0.000027446 3 1 -0.000028612 -0.000043475 0.000088571 4 1 0.000010208 -0.000066768 -0.000076243 5 6 0.000257420 0.000530544 -0.000033598 6 1 0.000057505 -0.000103249 -0.000111915 7 6 -0.000425906 -0.000921652 -0.000026015 8 1 -0.000555216 0.001322767 0.000424922 9 6 0.000021000 0.000121034 0.000118996 10 1 -0.000002212 0.000044485 -0.000033144 11 1 -0.000012634 0.000034674 0.000025896 12 6 -0.000064165 -0.000010982 -0.000001664 13 1 -0.000038787 -0.000028281 -0.000002315 14 1 -0.000048090 0.000019951 0.000007301 15 1 -0.000027308 -0.000004996 -0.000042473 16 8 -0.000658570 -0.000686928 -0.000445929 17 8 0.001682323 -0.000804883 0.000011092 18 1 -0.000337190 -0.000811582 -0.000392080 19 8 0.000210052 0.001129570 0.000052910 20 8 -0.000119485 0.000253233 0.000400757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682323 RMS 0.000424302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050893 RMS 0.000320193 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08152 0.00100 0.00121 0.00160 0.00230 Eigenvalues --- 0.00638 0.01144 0.01760 0.02452 0.03083 Eigenvalues --- 0.03401 0.03631 0.03783 0.04354 0.04450 Eigenvalues --- 0.04473 0.04557 0.04951 0.06012 0.07102 Eigenvalues --- 0.07200 0.09138 0.10545 0.11166 0.12077 Eigenvalues --- 0.12272 0.13221 0.14347 0.15083 0.15425 Eigenvalues --- 0.16039 0.16927 0.18637 0.19797 0.20715 Eigenvalues --- 0.23477 0.25088 0.27160 0.27615 0.29364 Eigenvalues --- 0.29999 0.30369 0.31767 0.32580 0.32838 Eigenvalues --- 0.32958 0.33016 0.33116 0.33304 0.33494 Eigenvalues --- 0.33750 0.34459 0.44156 0.46077 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73486 -0.59361 -0.13570 0.11091 0.11050 A19 R6 A33 D27 D12 1 -0.08650 0.06776 -0.06214 -0.05719 -0.05548 RFO step: Lambda0=1.854219993D-05 Lambda=-5.73112453D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05151624 RMS(Int)= 0.02643188 Iteration 2 RMS(Cart)= 0.03366813 RMS(Int)= 0.00732518 Iteration 3 RMS(Cart)= 0.01153788 RMS(Int)= 0.00046998 Iteration 4 RMS(Cart)= 0.00041035 RMS(Int)= 0.00024209 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00024209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 0.00006 0.00000 0.00001 0.00001 2.05943 R2 2.05779 0.00006 0.00000 -0.00016 -0.00016 2.05763 R3 2.05233 -0.00001 0.00000 0.00104 0.00104 2.05336 R4 2.85243 0.00005 0.00000 -0.00038 -0.00038 2.85205 R5 2.06859 -0.00002 0.00000 0.00005 0.00005 2.06864 R6 2.93394 0.00021 0.00000 -0.00197 -0.00196 2.93199 R7 2.67254 0.00026 0.00000 0.00032 0.00056 2.67310 R8 2.49957 -0.00016 0.00000 -0.00449 -0.00471 2.49486 R9 2.85060 0.00021 0.00000 -0.00293 -0.00293 2.84767 R10 2.58922 0.00037 0.00000 -0.00809 -0.00809 2.58113 R11 2.40136 0.00144 0.00000 0.01438 0.01421 2.41557 R12 2.05945 0.00005 0.00000 -0.00031 -0.00031 2.05914 R13 2.06913 0.00003 0.00000 -0.00035 -0.00035 2.06878 R14 2.88275 0.00014 0.00000 0.00042 0.00042 2.88316 R15 2.05862 0.00001 0.00000 0.00027 0.00027 2.05888 R16 2.05746 0.00005 0.00000 -0.00010 -0.00010 2.05736 R17 2.05865 0.00004 0.00000 0.00005 0.00005 2.05870 R18 2.63243 -0.00079 0.00000 0.00255 0.00265 2.63508 R19 1.82722 0.00078 0.00000 0.00787 0.00787 1.83509 R20 2.68060 -0.00037 0.00000 -0.00615 -0.00615 2.67444 A1 1.88743 -0.00002 0.00000 0.00012 0.00012 1.88755 A2 1.90177 0.00006 0.00000 0.00045 0.00044 1.90221 A3 1.91053 -0.00001 0.00000 0.00018 0.00018 1.91071 A4 1.90671 0.00003 0.00000 0.00210 0.00211 1.90882 A5 1.91577 0.00004 0.00000 0.00252 0.00252 1.91829 A6 1.94079 -0.00010 0.00000 -0.00525 -0.00525 1.93554 A7 1.93375 0.00009 0.00000 0.00615 0.00610 1.93985 A8 2.04094 0.00007 0.00000 -0.00746 -0.00717 2.03378 A9 1.92224 -0.00017 0.00000 -0.00490 -0.00480 1.91744 A10 1.83216 -0.00015 0.00000 0.00247 0.00240 1.83455 A11 1.90285 -0.00007 0.00000 0.00239 0.00246 1.90531 A12 1.82452 0.00023 0.00000 0.00190 0.00149 1.82602 A13 1.50962 -0.00011 0.00000 -0.00032 -0.00105 1.50857 A14 2.04846 0.00009 0.00000 0.00487 0.00505 2.05351 A15 2.06906 0.00004 0.00000 -0.00309 -0.00326 2.06580 A16 1.97627 0.00036 0.00000 0.02124 0.02149 1.99776 A17 1.95898 -0.00035 0.00000 -0.03921 -0.03904 1.91993 A18 1.87907 -0.00004 0.00000 0.01144 0.01136 1.89043 A19 2.34773 -0.00008 0.00000 0.00139 -0.00020 2.34754 A20 1.88706 -0.00010 0.00000 -0.00109 -0.00109 1.88597 A21 1.89446 -0.00007 0.00000 0.00089 0.00089 1.89535 A22 1.97954 0.00026 0.00000 -0.00157 -0.00157 1.97797 A23 1.85893 0.00003 0.00000 0.00154 0.00154 1.86047 A24 1.91890 -0.00009 0.00000 0.00039 0.00039 1.91928 A25 1.92071 -0.00005 0.00000 0.00003 0.00003 1.92074 A26 1.95491 0.00007 0.00000 -0.00023 -0.00023 1.95468 A27 1.92230 -0.00002 0.00000 0.00027 0.00027 1.92257 A28 1.93516 0.00002 0.00000 -0.00041 -0.00041 1.93475 A29 1.88278 -0.00002 0.00000 -0.00053 -0.00053 1.88224 A30 1.87740 -0.00002 0.00000 0.00140 0.00140 1.87880 A31 1.88903 -0.00001 0.00000 -0.00050 -0.00050 1.88854 A32 1.82404 0.00031 0.00000 0.01016 0.00970 1.83374 A33 1.63038 -0.00004 0.00000 0.00780 0.00656 1.63694 A34 1.95871 -0.00205 0.00000 0.00891 0.00891 1.96762 A35 1.80404 -0.00054 0.00000 0.01748 0.01748 1.82152 D1 -1.03558 -0.00005 0.00000 -0.01668 -0.01665 -1.05223 D2 1.06232 -0.00012 0.00000 -0.01387 -0.01380 1.04851 D3 3.14087 0.00010 0.00000 -0.02045 -0.02053 3.12033 D4 1.03351 -0.00006 0.00000 -0.01491 -0.01489 1.01862 D5 3.13141 -0.00014 0.00000 -0.01211 -0.01204 3.11937 D6 -1.07323 0.00009 0.00000 -0.01868 -0.01877 -1.09200 D7 -3.13780 -0.00006 0.00000 -0.01401 -0.01399 3.13140 D8 -1.03990 -0.00013 0.00000 -0.01120 -0.01114 -1.05104 D9 1.03865 0.00009 0.00000 -0.01778 -0.01787 1.02078 D10 2.62113 -0.00029 0.00000 0.01870 0.01869 2.63983 D11 -1.66519 0.00008 0.00000 0.04352 0.04353 -1.62166 D12 0.64059 0.00017 0.00000 0.06453 0.06460 0.70518 D13 -1.51108 -0.00024 0.00000 0.02375 0.02379 -1.48730 D14 0.48578 0.00013 0.00000 0.04857 0.04862 0.53440 D15 2.79155 0.00022 0.00000 0.06958 0.06969 2.86125 D16 0.49092 -0.00028 0.00000 0.02820 0.02813 0.51905 D17 2.48779 0.00009 0.00000 0.05302 0.05297 2.54075 D18 -1.48963 0.00017 0.00000 0.07403 0.07404 -1.41559 D19 -2.94699 0.00007 0.00000 0.02657 0.02674 -2.92025 D20 1.21100 0.00012 0.00000 0.02051 0.02064 1.23164 D21 -0.74073 0.00021 0.00000 0.01581 0.01616 -0.72457 D22 -0.13265 -0.00004 0.00000 -0.09338 -0.09334 -0.22599 D23 -2.19831 -0.00014 0.00000 -0.10203 -0.10211 -2.30041 D24 1.95281 -0.00010 0.00000 -0.10320 -0.10297 1.84984 D25 2.87979 -0.00003 0.00000 -0.01752 -0.01734 2.86245 D26 0.86987 0.00002 0.00000 -0.01922 -0.01904 0.85083 D27 -1.27060 -0.00004 0.00000 -0.01885 -0.01866 -1.28927 D28 -1.68477 0.00009 0.00000 -0.00296 -0.00317 -1.68794 D29 2.58849 0.00014 0.00000 -0.00466 -0.00487 2.58362 D30 0.44802 0.00008 0.00000 -0.00428 -0.00449 0.44353 D31 0.49128 -0.00013 0.00000 -0.03033 -0.03030 0.46098 D32 -1.51864 -0.00009 0.00000 -0.03203 -0.03200 -1.55064 D33 2.62407 -0.00015 0.00000 -0.03165 -0.03162 2.59245 D34 0.76523 -0.00002 0.00000 0.00316 0.00299 0.76822 D35 -0.95339 0.00032 0.00000 0.02904 0.02919 -0.92420 D36 -3.13980 0.00012 0.00000 0.02026 0.02029 -3.11951 D37 -0.29002 0.00023 0.00000 0.10834 0.10833 -0.18169 D38 1.02482 0.00004 0.00000 -0.00054 -0.00054 1.02428 D39 3.12021 0.00004 0.00000 -0.00118 -0.00118 3.11903 D40 -1.07255 0.00001 0.00000 -0.00188 -0.00188 -1.07443 D41 3.13982 0.00002 0.00000 -0.00274 -0.00274 3.13708 D42 -1.04797 0.00002 0.00000 -0.00338 -0.00338 -1.05135 D43 1.04245 0.00000 0.00000 -0.00408 -0.00408 1.03837 D44 -1.10107 -0.00003 0.00000 -0.00061 -0.00061 -1.10168 D45 0.99432 -0.00003 0.00000 -0.00125 -0.00125 0.99307 D46 3.08475 -0.00005 0.00000 -0.00196 -0.00196 3.08279 D47 0.58386 -0.00036 0.00000 -0.05399 -0.05419 0.52967 D48 1.08816 -0.00085 0.00000 -0.46203 -0.46203 0.62613 Item Value Threshold Converged? Maximum Force 0.002051 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.584527 0.001800 NO RMS Displacement 0.082749 0.001200 NO Predicted change in Energy=-3.611906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265223 -0.184301 1.838197 2 1 0 0.639297 0.318740 2.574975 3 1 0 1.751745 -1.027664 2.325670 4 1 0 2.020609 0.510964 1.482272 5 6 0 0.405725 -0.675132 0.698830 6 1 0 -0.350304 -1.383948 1.051423 7 6 0 -0.386145 0.403582 -0.086407 8 1 0 -0.296875 -0.405566 -1.125778 9 6 0 -1.796245 0.697058 0.356653 10 1 0 -2.100138 1.643882 -0.088889 11 1 0 -1.797356 0.847112 1.441072 12 6 0 -2.788578 -0.398647 -0.020814 13 1 0 -2.513046 -1.362999 0.404801 14 1 0 -3.783116 -0.145484 0.342622 15 1 0 -2.841613 -0.518015 -1.102370 16 8 0 1.214079 -1.305114 -0.276170 17 8 0 0.389820 -1.450467 -1.391468 18 1 0 1.532648 0.608561 -1.350457 19 8 0 0.232412 1.589532 -0.363034 20 8 0 1.561838 1.420026 -0.817833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089806 0.000000 3 H 1.088851 1.764227 0.000000 4 H 1.086592 1.771715 1.775101 0.000000 5 C 1.509241 2.135944 2.140714 2.151385 0.000000 6 H 2.160577 2.489913 2.483798 3.065542 1.094679 7 C 2.603214 2.853364 3.526636 2.874848 1.551541 8 H 3.357715 3.885436 4.061569 3.607310 1.973704 9 C 3.513453 3.316012 4.409073 3.983720 2.616995 10 H 4.287374 4.044339 5.272975 4.553308 3.503952 11 H 3.255904 2.739012 4.110161 3.832956 2.778798 12 C 4.464882 4.359253 5.149387 5.120053 3.286017 13 H 4.209426 4.180331 4.689417 5.022620 3.013111 14 H 5.265357 4.975604 5.945201 5.950878 4.237193 15 H 5.062055 5.132228 5.754142 5.601820 3.716748 16 O 2.393613 3.331112 2.671261 2.653441 1.414545 17 O 3.577742 4.350288 3.981296 3.842534 2.229516 18 H 3.296613 4.036223 4.029783 2.876106 2.667846 19 O 3.009750 3.226820 4.048113 2.786774 2.507249 20 O 3.117104 3.684435 3.988592 2.515422 2.833117 6 7 8 9 10 6 H 0.000000 7 C 2.119246 0.000000 8 H 2.387528 1.320220 0.000000 9 C 2.627553 1.506921 2.379389 0.000000 10 H 3.678313 2.115685 2.920126 1.089650 0.000000 11 H 2.687641 2.126365 3.226355 1.094752 1.751371 12 C 2.840016 2.533684 2.725725 1.525705 2.156504 13 H 2.257435 2.808167 2.858455 2.181732 3.074990 14 H 3.717579 3.467701 3.791796 2.158178 2.494083 15 H 3.405185 2.812623 2.547329 2.167475 2.500146 16 O 2.053293 2.348696 1.952947 3.670314 4.440235 17 O 2.553414 2.396415 1.278264 3.527984 4.179904 18 H 3.644808 2.306861 2.103827 3.742137 3.982535 19 O 3.343924 1.365874 2.200532 2.330217 2.349234 20 O 3.874619 2.315768 2.623439 3.630265 3.740527 11 12 13 14 15 11 H 0.000000 12 C 2.161376 0.000000 13 H 2.543750 1.089515 0.000000 14 H 2.476910 1.088707 1.760480 0.000000 15 H 3.069714 1.089415 1.758841 1.764429 0.000000 16 O 4.080409 4.111953 3.789266 5.167166 4.213167 17 O 4.252751 3.617628 3.414801 4.703557 3.375679 18 H 4.351835 4.631999 4.830696 5.629605 4.523813 19 O 2.815305 3.632678 4.104211 4.430880 3.799738 20 O 4.088406 4.782147 5.083772 5.689113 4.819476 16 17 18 19 20 16 O 0.000000 17 O 1.394425 0.000000 18 H 2.217595 2.355278 0.000000 19 O 3.057808 3.213105 1.904711 0.000000 20 O 2.800129 3.153159 0.971090 1.415255 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258709 -0.188359 1.847370 2 1 0 0.629257 0.315963 2.580260 3 1 0 1.740849 -1.032428 2.337966 4 1 0 2.017411 0.505504 1.495788 5 6 0 0.405194 -0.678016 0.703012 6 1 0 -0.354154 -1.385429 1.051262 7 6 0 -0.380101 0.401850 -0.087231 8 1 0 -0.286014 -0.407735 -1.125837 9 6 0 -1.792315 0.697881 0.347311 10 1 0 -2.091902 1.645108 -0.100290 11 1 0 -1.799653 0.848233 1.431664 12 6 0 -2.784266 -0.396211 -0.035798 13 1 0 -2.512951 -1.360922 0.391710 14 1 0 -3.780520 -0.141232 0.321616 15 1 0 -2.831037 -0.515783 -1.117621 16 8 0 1.218275 -1.309658 -0.266970 17 8 0 0.400451 -1.453892 -1.387141 18 1 0 1.546571 0.603171 -1.339835 19 8 0 0.242149 1.586655 -0.360464 20 8 0 1.573976 1.414729 -0.807259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8489507 1.3221010 1.1856016 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 521.0086158090 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 = 520.9960499729 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 -0.002096 0.015008 -0.019352 Ang= -2.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811892357 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 -0.000052551 -0.000019127 0.000128235 2 1 0.000037090 0.000015165 0.000009045 3 1 0.000130861 0.000016312 -0.000049186 4 1 0.000054157 0.000159047 0.000098585 5 6 -0.000941674 0.000145963 0.001167120 6 1 0.000074539 0.000021278 0.000029697 7 6 -0.000079361 0.000610014 -0.000041530 8 1 0.000351218 -0.001544858 -0.000600739 9 6 -0.000061068 0.000045753 0.000073071 10 1 -0.000003034 0.000028975 0.000008565 11 1 -0.000061112 0.000007674 0.000055781 12 6 -0.000020044 -0.000038092 -0.000070652 13 1 -0.000006862 -0.000019087 0.000026579 14 1 -0.000042222 -0.000006299 0.000034560 15 1 0.000003666 -0.000014592 -0.000019469 16 8 0.002047348 0.000361469 0.001595686 17 8 -0.002594387 -0.000119336 -0.002266497 18 1 0.000505436 0.001287074 -0.000284194 19 8 -0.001760942 -0.000527945 0.000950116 20 8 0.002418944 -0.000409387 -0.000844774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594387 RMS 0.000789472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004555782 RMS 0.000691181 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08121 -0.00089 0.00105 0.00229 0.00354 Eigenvalues --- 0.00597 0.01172 0.01785 0.02455 0.03079 Eigenvalues --- 0.03403 0.03649 0.03780 0.04356 0.04450 Eigenvalues --- 0.04470 0.04557 0.04954 0.06043 0.07101 Eigenvalues --- 0.07200 0.09160 0.10547 0.11179 0.12077 Eigenvalues --- 0.12272 0.13241 0.14347 0.15094 0.15427 Eigenvalues --- 0.16039 0.17026 0.18626 0.19847 0.20807 Eigenvalues --- 0.23557 0.25324 0.27170 0.27652 0.29369 Eigenvalues --- 0.30039 0.30535 0.31827 0.32635 0.32830 Eigenvalues --- 0.32954 0.33017 0.33118 0.33289 0.33490 Eigenvalues --- 0.33748 0.34481 0.44713 0.46488 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73489 0.58909 0.13098 -0.11590 -0.11081 A19 R6 A33 D12 D27 1 0.08395 -0.06638 0.06619 0.06174 0.05741 RFO step: Lambda0=2.395183640D-05 Lambda=-8.96313603D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09350737 RMS(Int)= 0.01551219 Iteration 2 RMS(Cart)= 0.01714913 RMS(Int)= 0.00046073 Iteration 3 RMS(Cart)= 0.00040874 RMS(Int)= 0.00022419 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 -0.00001 0.00000 0.00062 0.00062 2.06005 R2 2.05763 0.00003 0.00000 -0.00133 -0.00133 2.05630 R3 2.05336 0.00010 0.00000 0.00055 0.00055 2.05392 R4 2.85205 0.00029 0.00000 0.00002 0.00002 2.85207 R5 2.06864 -0.00005 0.00000 -0.00081 -0.00081 2.06784 R6 2.93199 0.00012 0.00000 0.00399 0.00391 2.93590 R7 2.67310 0.00070 0.00000 0.00239 0.00266 2.67576 R8 2.49486 0.00114 0.00000 0.02383 0.02368 2.51854 R9 2.84767 0.00021 0.00000 0.00363 0.00363 2.85130 R10 2.58113 0.00087 0.00000 0.00332 0.00332 2.58445 R11 2.41557 -0.00084 0.00000 -0.02345 -0.02353 2.39204 R12 2.05914 0.00002 0.00000 -0.00027 -0.00027 2.05887 R13 2.06878 0.00006 0.00000 0.00009 0.00009 2.06887 R14 2.88316 0.00010 0.00000 0.00051 0.00051 2.88368 R15 2.05888 0.00002 0.00000 -0.00034 -0.00034 2.05854 R16 2.05736 0.00005 0.00000 -0.00008 -0.00008 2.05728 R17 2.05870 0.00002 0.00000 -0.00019 -0.00019 2.05850 R18 2.63508 0.00286 0.00000 0.00773 0.00777 2.64285 R19 1.83509 -0.00094 0.00000 -0.00556 -0.00556 1.82954 R20 2.67444 0.00301 0.00000 0.01844 0.01844 2.69288 A1 1.88755 0.00001 0.00000 0.00353 0.00350 1.89105 A2 1.90221 -0.00012 0.00000 -0.01032 -0.01041 1.89180 A3 1.91071 0.00002 0.00000 -0.00262 -0.00268 1.90804 A4 1.90882 -0.00009 0.00000 0.00590 0.00592 1.91474 A5 1.91829 0.00002 0.00000 0.01244 0.01243 1.93072 A6 1.93554 0.00016 0.00000 -0.00881 -0.00884 1.92670 A7 1.93985 -0.00007 0.00000 0.00043 0.00033 1.94018 A8 2.03378 -0.00010 0.00000 -0.00826 -0.00787 2.02591 A9 1.91744 0.00025 0.00000 0.00416 0.00415 1.92159 A10 1.83455 0.00020 0.00000 0.00083 0.00071 1.83527 A11 1.90531 -0.00006 0.00000 0.00048 0.00069 1.90600 A12 1.82602 -0.00023 0.00000 0.00265 0.00225 1.82827 A13 1.50857 0.00025 0.00000 -0.00224 -0.00279 1.50578 A14 2.05351 -0.00012 0.00000 -0.00919 -0.00901 2.04450 A15 2.06580 0.00013 0.00000 -0.00757 -0.00784 2.05796 A16 1.99776 -0.00043 0.00000 -0.01198 -0.01203 1.98572 A17 1.91993 0.00060 0.00000 0.04504 0.04548 1.96542 A18 1.89043 -0.00029 0.00000 -0.00715 -0.00753 1.88290 A19 2.34754 0.00048 0.00000 0.00925 0.00796 2.35550 A20 1.88597 0.00000 0.00000 0.00058 0.00058 1.88655 A21 1.89535 0.00006 0.00000 0.00008 0.00007 1.89542 A22 1.97797 -0.00004 0.00000 -0.00114 -0.00114 1.97683 A23 1.86047 -0.00002 0.00000 0.00190 0.00190 1.86237 A24 1.91928 0.00002 0.00000 0.00023 0.00023 1.91951 A25 1.92074 -0.00002 0.00000 -0.00142 -0.00142 1.91932 A26 1.95468 0.00000 0.00000 -0.00069 -0.00069 1.95399 A27 1.92257 0.00001 0.00000 0.00043 0.00043 1.92300 A28 1.93475 0.00001 0.00000 -0.00024 -0.00024 1.93451 A29 1.88224 -0.00002 0.00000 0.00143 0.00143 1.88367 A30 1.87880 0.00000 0.00000 -0.00196 -0.00197 1.87683 A31 1.88854 0.00000 0.00000 0.00110 0.00110 1.88964 A32 1.83374 -0.00024 0.00000 -0.00350 -0.00359 1.83015 A33 1.63694 -0.00052 0.00000 -0.00763 -0.00852 1.62842 A34 1.96762 0.00456 0.00000 0.00033 0.00033 1.96795 A35 1.82152 0.00122 0.00000 -0.00532 -0.00532 1.81620 D1 -1.05223 0.00000 0.00000 -0.24465 -0.24459 -1.29681 D2 1.04851 0.00013 0.00000 -0.24931 -0.24917 0.79935 D3 3.12033 -0.00005 0.00000 -0.24830 -0.24845 2.87188 D4 1.01862 0.00003 0.00000 -0.23445 -0.23440 0.78422 D5 3.11937 0.00016 0.00000 -0.23911 -0.23898 2.88039 D6 -1.09200 -0.00002 0.00000 -0.23811 -0.23826 -1.33026 D7 3.13140 0.00003 0.00000 -0.22455 -0.22453 2.90687 D8 -1.05104 0.00016 0.00000 -0.22920 -0.22911 -1.28015 D9 1.02078 -0.00002 0.00000 -0.22820 -0.22840 0.79238 D10 2.63983 0.00039 0.00000 -0.03178 -0.03161 2.60821 D11 -1.62166 0.00002 0.00000 -0.04841 -0.04843 -1.67008 D12 0.70518 -0.00046 0.00000 -0.08105 -0.08092 0.62426 D13 -1.48730 0.00039 0.00000 -0.03598 -0.03576 -1.52306 D14 0.53440 0.00002 0.00000 -0.05261 -0.05257 0.48183 D15 2.86125 -0.00046 0.00000 -0.08525 -0.08507 2.77618 D16 0.51905 0.00030 0.00000 -0.03400 -0.03375 0.48531 D17 2.54075 -0.00006 0.00000 -0.05063 -0.05056 2.49019 D18 -1.41559 -0.00054 0.00000 -0.08327 -0.08306 -1.49865 D19 -2.92025 -0.00007 0.00000 0.00182 0.00209 -2.91816 D20 1.23164 -0.00011 0.00000 -0.00167 -0.00142 1.23022 D21 -0.72457 -0.00019 0.00000 -0.00409 -0.00361 -0.72817 D22 -0.22599 -0.00005 0.00000 0.08609 0.08637 -0.13962 D23 -2.30041 0.00004 0.00000 0.09955 0.09974 -2.20068 D24 1.84984 0.00026 0.00000 0.08297 0.08320 1.93304 D25 2.86245 -0.00009 0.00000 -0.02059 -0.02043 2.84202 D26 0.85083 -0.00010 0.00000 -0.02317 -0.02300 0.82783 D27 -1.28927 -0.00009 0.00000 -0.02064 -0.02047 -1.30973 D28 -1.68794 -0.00009 0.00000 -0.03568 -0.03587 -1.72381 D29 2.58362 -0.00011 0.00000 -0.03826 -0.03844 2.54518 D30 0.44353 -0.00009 0.00000 -0.03572 -0.03591 0.40762 D31 0.46098 0.00018 0.00000 0.00909 0.00911 0.47009 D32 -1.55064 0.00016 0.00000 0.00651 0.00653 -1.54411 D33 2.59245 0.00017 0.00000 0.00904 0.00906 2.60152 D34 0.76822 0.00047 0.00000 0.07567 0.07533 0.84355 D35 -0.92420 -0.00024 0.00000 0.05518 0.05551 -0.86869 D36 -3.11951 0.00009 0.00000 0.04496 0.04496 -3.07455 D37 -0.18169 -0.00012 0.00000 -0.09225 -0.09220 -0.27390 D38 1.02428 0.00002 0.00000 0.00323 0.00323 1.02752 D39 3.11903 0.00001 0.00000 0.00487 0.00487 3.12390 D40 -1.07443 0.00002 0.00000 0.00636 0.00636 -1.06807 D41 3.13708 0.00001 0.00000 0.00336 0.00336 3.14045 D42 -1.05135 -0.00001 0.00000 0.00500 0.00500 -1.04635 D43 1.03837 0.00001 0.00000 0.00650 0.00650 1.04487 D44 -1.10168 -0.00001 0.00000 0.00497 0.00497 -1.09671 D45 0.99307 -0.00003 0.00000 0.00661 0.00661 0.99968 D46 3.08279 -0.00001 0.00000 0.00810 0.00810 3.09089 D47 0.52967 0.00020 0.00000 0.03927 0.03891 0.56858 D48 0.62613 0.00146 0.00000 0.17992 0.17992 0.80606 Item Value Threshold Converged? Maximum Force 0.004556 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.420675 0.001800 NO RMS Displacement 0.104204 0.001200 NO Predicted change in Energy=-5.584695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293773 -0.189680 1.834034 2 1 0 0.748298 0.541351 2.431059 3 1 0 1.590015 -1.010426 2.484175 4 1 0 2.178377 0.292267 1.425962 5 6 0 0.405285 -0.687808 0.720347 6 1 0 -0.357639 -1.373961 1.100515 7 6 0 -0.380465 0.398783 -0.064268 8 1 0 -0.289785 -0.417416 -1.113946 9 6 0 -1.798496 0.672833 0.372417 10 1 0 -2.101086 1.633138 -0.043851 11 1 0 -1.813324 0.783213 1.461534 12 6 0 -2.781303 -0.413561 -0.054714 13 1 0 -2.507833 -1.389763 0.343896 14 1 0 -3.782391 -0.175067 0.300439 15 1 0 -2.815627 -0.500121 -1.140039 16 8 0 1.180898 -1.351166 -0.261131 17 8 0 0.324123 -1.497428 -1.356779 18 1 0 1.475766 0.801707 -1.484555 19 8 0 0.232680 1.602185 -0.279436 20 8 0 1.558713 1.463039 -0.782362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090132 0.000000 3 H 1.088149 1.766160 0.000000 4 H 1.086885 1.765614 1.778481 0.000000 5 C 1.509252 2.134250 2.149129 2.145296 0.000000 6 H 2.160494 2.581059 2.416616 3.051821 1.094251 7 C 2.598637 2.742460 3.516138 2.963074 1.553610 8 H 3.354118 3.816269 4.102656 3.612009 1.980118 9 C 3.527376 3.277415 4.333001 4.131623 2.613245 10 H 4.286512 3.928888 5.196496 4.719332 3.500383 11 H 3.277091 2.749614 3.980660 4.021936 2.763238 12 C 4.497081 4.421425 5.090249 5.223890 3.290938 13 H 4.255927 4.322942 4.638647 5.095160 3.020051 14 H 5.302789 5.057661 5.859120 6.084075 4.239795 15 H 5.082189 5.151597 5.727567 5.670301 3.724317 16 O 2.398230 3.319134 2.796460 2.557757 1.415952 17 O 3.582138 4.322529 4.073399 3.792745 2.230813 18 H 3.468284 3.991118 4.364366 3.037153 2.868131 19 O 2.967062 2.956013 4.038025 2.900001 2.504682 20 O 3.105994 3.439819 4.097472 2.575148 2.866126 6 7 8 9 10 6 H 0.000000 7 C 2.121287 0.000000 8 H 2.413176 1.332752 0.000000 9 C 2.606830 1.508843 2.382042 0.000000 10 H 3.659484 2.117684 2.937803 1.089506 0.000000 11 H 2.627309 2.128131 3.224248 1.094797 1.752531 12 C 2.851503 2.534564 2.707332 1.525976 2.156800 13 H 2.279485 2.809125 2.826747 2.181347 3.074690 14 H 3.715696 3.469210 3.775913 2.158693 2.492976 15 H 3.438805 2.809861 2.527330 2.167463 2.502596 16 O 2.054677 2.353493 1.939611 3.657150 4.441249 17 O 2.553104 2.400551 1.265811 3.493661 4.172033 18 H 3.844150 2.371741 2.177333 3.766396 3.944715 19 O 3.333195 1.367634 2.246812 2.326861 2.345831 20 O 3.907199 2.325664 2.657631 3.637141 3.737441 11 12 13 14 15 11 H 0.000000 12 C 2.160615 0.000000 13 H 2.540331 1.089333 0.000000 14 H 2.478643 1.088665 1.761214 0.000000 15 H 3.069159 1.089312 1.757346 1.765013 0.000000 16 O 4.060605 4.076855 3.738219 5.131550 4.179589 17 O 4.208669 3.537487 3.305127 4.621523 3.301459 18 H 4.415642 4.652306 4.900493 5.638130 4.497721 19 O 2.808527 3.632881 4.104961 4.428959 3.801644 20 O 4.107051 4.784019 5.093499 5.690628 4.807991 16 17 18 19 20 16 O 0.000000 17 O 1.398535 0.000000 18 H 2.493706 2.574612 0.000000 19 O 3.101892 3.282778 1.907443 0.000000 20 O 2.886897 3.258609 0.968150 1.425013 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341538 -0.153119 1.794593 2 1 0 0.832939 0.618001 2.373463 3 1 0 1.627469 -0.956352 2.470705 4 1 0 2.230790 0.283924 1.347891 5 6 0 0.412345 -0.666699 0.721897 6 1 0 -0.362261 -1.312653 1.146297 7 6 0 -0.357682 0.412214 -0.088479 8 1 0 -0.316740 -0.447535 -1.106017 9 6 0 -1.756006 0.748246 0.368008 10 1 0 -2.038517 1.700355 -0.079987 11 1 0 -1.741972 0.902251 1.451827 12 6 0 -2.781524 -0.322552 0.007028 13 1 0 -2.529014 -1.290318 0.438671 14 1 0 -3.766218 -0.038497 0.374289 15 1 0 -2.843850 -0.451060 -1.072881 16 8 0 1.144009 -1.392817 -0.248845 17 8 0 0.257767 -1.555275 -1.318462 18 1 0 1.476384 0.699279 -1.564608 19 8 0 0.287046 1.586059 -0.365676 20 8 0 1.596049 1.385041 -0.891759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8185477 1.3372038 1.1712229 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.3758629992 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.3631468094 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 0.017406 -0.014144 0.015972 Ang= 3.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -497.811446534 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108359 0.000501627 0.000177911 2 1 0.000148875 -0.000455938 0.000569405 3 1 0.000662884 -0.000121412 -0.000419001 4 1 -0.000115854 0.000292818 0.000306977 5 6 -0.000164008 -0.000746423 -0.001642043 6 1 -0.000430419 0.000009482 -0.000341630 7 6 0.001375788 0.000708085 0.001746096 8 1 0.000117336 -0.001031076 -0.000562618 9 6 0.000217765 -0.000086143 -0.000282969 10 1 -0.000074418 0.000096115 0.000062969 11 1 -0.000036717 0.000183988 0.000040087 12 6 0.000230268 -0.000079360 -0.000018446 13 1 0.000075794 -0.000129345 0.000109273 14 1 -0.000050228 0.000025582 0.000054784 15 1 -0.000128154 0.000076120 -0.000094158 16 8 -0.001354872 -0.000215472 -0.001061311 17 8 0.000886070 0.002092269 0.002534789 18 1 -0.000946935 -0.000330830 -0.000579923 19 8 0.001156983 -0.000395005 -0.004159812 20 8 -0.001678515 -0.000395082 0.003559620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159812 RMS 0.001023026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003799923 RMS 0.000709129 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08109 0.00102 0.00119 0.00230 0.00319 Eigenvalues --- 0.00638 0.01182 0.01813 0.02453 0.03079 Eigenvalues --- 0.03404 0.03648 0.03780 0.04357 0.04450 Eigenvalues --- 0.04470 0.04557 0.04953 0.06038 0.07101 Eigenvalues --- 0.07199 0.09152 0.10551 0.11177 0.12077 Eigenvalues --- 0.12272 0.13235 0.14346 0.15094 0.15423 Eigenvalues --- 0.16039 0.17032 0.18626 0.19850 0.20808 Eigenvalues --- 0.23557 0.25345 0.27170 0.27644 0.29374 Eigenvalues --- 0.30038 0.30545 0.31832 0.32652 0.32834 Eigenvalues --- 0.32955 0.33017 0.33119 0.33292 0.33490 Eigenvalues --- 0.33749 0.34482 0.44805 0.46558 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73500 0.59122 0.12857 -0.11368 -0.11063 A19 R6 A33 D12 D27 1 0.08567 -0.06674 0.06314 0.06009 0.05715 RFO step: Lambda0=1.265606572D-05 Lambda=-1.00494323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04906045 RMS(Int)= 0.00275387 Iteration 2 RMS(Cart)= 0.00313869 RMS(Int)= 0.00003160 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00003034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00007 0.00000 -0.00044 -0.00044 2.05961 R2 2.05630 0.00002 0.00000 0.00105 0.00105 2.05735 R3 2.05392 -0.00008 0.00000 -0.00102 -0.00102 2.05289 R4 2.85207 0.00102 0.00000 0.00224 0.00224 2.85431 R5 2.06784 0.00017 0.00000 0.00078 0.00078 2.06861 R6 2.93590 -0.00003 0.00000 -0.00227 -0.00228 2.93361 R7 2.67576 -0.00080 0.00000 -0.00181 -0.00179 2.67397 R8 2.51854 -0.00045 0.00000 -0.01609 -0.01609 2.50244 R9 2.85130 -0.00024 0.00000 -0.00138 -0.00138 2.84992 R10 2.58445 -0.00147 0.00000 0.00364 0.00364 2.58810 R11 2.39204 -0.00168 0.00000 0.01144 0.01145 2.40348 R12 2.05887 0.00008 0.00000 0.00067 0.00067 2.05954 R13 2.06887 0.00006 0.00000 0.00040 0.00040 2.06927 R14 2.88368 -0.00002 0.00000 -0.00042 -0.00042 2.88325 R15 2.05854 0.00018 0.00000 0.00038 0.00038 2.05892 R16 2.05728 0.00007 0.00000 0.00036 0.00036 2.05764 R17 2.05850 0.00009 0.00000 0.00030 0.00030 2.05881 R18 2.64285 -0.00225 0.00000 -0.01016 -0.01016 2.63268 R19 1.82954 0.00073 0.00000 0.00104 0.00104 1.83058 R20 2.69288 -0.00342 0.00000 -0.01397 -0.01397 2.67891 A1 1.89105 -0.00018 0.00000 -0.00235 -0.00235 1.88870 A2 1.89180 -0.00028 0.00000 0.00559 0.00552 1.89732 A3 1.90804 0.00060 0.00000 0.00466 0.00463 1.91266 A4 1.91474 -0.00030 0.00000 -0.00603 -0.00602 1.90872 A5 1.93072 -0.00016 0.00000 -0.00953 -0.00952 1.92120 A6 1.92670 0.00032 0.00000 0.00783 0.00779 1.93449 A7 1.94018 0.00006 0.00000 -0.00302 -0.00304 1.93714 A8 2.02591 0.00065 0.00000 0.01398 0.01401 2.03992 A9 1.92159 -0.00042 0.00000 -0.00211 -0.00215 1.91944 A10 1.83527 -0.00019 0.00000 -0.00340 -0.00342 1.83185 A11 1.90600 0.00004 0.00000 -0.00440 -0.00439 1.90161 A12 1.82827 -0.00016 0.00000 -0.00178 -0.00183 1.82644 A13 1.50578 -0.00026 0.00000 0.00306 0.00309 1.50887 A14 2.04450 0.00027 0.00000 0.00495 0.00492 2.04942 A15 2.05796 -0.00018 0.00000 0.01068 0.01065 2.06861 A16 1.98572 0.00018 0.00000 -0.00128 -0.00136 1.98436 A17 1.96542 -0.00052 0.00000 -0.01975 -0.01972 1.94570 A18 1.88290 0.00035 0.00000 0.00007 -0.00009 1.88280 A19 2.35550 -0.00030 0.00000 -0.00621 -0.00626 2.34924 A20 1.88655 0.00013 0.00000 0.00028 0.00027 1.88682 A21 1.89542 0.00003 0.00000 -0.00091 -0.00091 1.89451 A22 1.97683 -0.00018 0.00000 0.00276 0.00275 1.97959 A23 1.86237 -0.00010 0.00000 -0.00327 -0.00327 1.85910 A24 1.91951 0.00010 0.00000 -0.00019 -0.00019 1.91932 A25 1.91932 0.00004 0.00000 0.00095 0.00095 1.92027 A26 1.95399 -0.00007 0.00000 0.00060 0.00060 1.95459 A27 1.92300 -0.00006 0.00000 -0.00073 -0.00073 1.92227 A28 1.93451 0.00007 0.00000 0.00066 0.00066 1.93517 A29 1.88367 0.00003 0.00000 -0.00091 -0.00091 1.88276 A30 1.87683 0.00006 0.00000 0.00115 0.00115 1.87798 A31 1.88964 -0.00003 0.00000 -0.00082 -0.00082 1.88882 A32 1.83015 -0.00011 0.00000 -0.00182 -0.00179 1.82836 A33 1.62842 0.00086 0.00000 0.00413 0.00410 1.63252 A34 1.96795 -0.00380 0.00000 -0.01001 -0.01001 1.95793 A35 1.81620 -0.00155 0.00000 -0.00935 -0.00935 1.80685 D1 -1.29681 0.00027 0.00000 0.12674 0.12677 -1.17005 D2 0.79935 0.00054 0.00000 0.13004 0.13007 0.92942 D3 2.87188 0.00046 0.00000 0.13570 0.13570 3.00759 D4 0.78422 0.00033 0.00000 0.12093 0.12094 0.90516 D5 2.88039 0.00059 0.00000 0.12423 0.12424 3.00463 D6 -1.33026 0.00052 0.00000 0.12989 0.12988 -1.20039 D7 2.90687 0.00005 0.00000 0.11221 0.11220 3.01906 D8 -1.28015 0.00032 0.00000 0.11552 0.11550 -1.16465 D9 0.79238 0.00024 0.00000 0.12117 0.12113 0.91351 D10 2.60821 -0.00037 0.00000 0.01303 0.01306 2.62127 D11 -1.67008 -0.00026 0.00000 0.01403 0.01402 -1.65607 D12 0.62426 0.00040 0.00000 0.03220 0.03223 0.65649 D13 -1.52306 -0.00002 0.00000 0.01557 0.01560 -1.50746 D14 0.48183 0.00009 0.00000 0.01657 0.01656 0.49839 D15 2.77618 0.00075 0.00000 0.03474 0.03477 2.81095 D16 0.48531 -0.00012 0.00000 0.00849 0.00853 0.49383 D17 2.49019 -0.00001 0.00000 0.00949 0.00948 2.49968 D18 -1.49865 0.00065 0.00000 0.02766 0.02770 -1.47094 D19 -2.91816 -0.00031 0.00000 -0.01840 -0.01836 -2.93652 D20 1.23022 -0.00014 0.00000 -0.01042 -0.01039 1.21983 D21 -0.72817 0.00014 0.00000 -0.00380 -0.00376 -0.73193 D22 -0.13962 -0.00004 0.00000 -0.01454 -0.01450 -0.15412 D23 -2.20068 -0.00024 0.00000 -0.02122 -0.02115 -2.22183 D24 1.93304 -0.00044 0.00000 -0.00455 -0.00457 1.92847 D25 2.84202 0.00017 0.00000 0.02242 0.02242 2.86444 D26 0.82783 0.00021 0.00000 0.02659 0.02659 0.85442 D27 -1.30973 0.00026 0.00000 0.02418 0.02418 -1.28555 D28 -1.72381 0.00009 0.00000 0.02804 0.02803 -1.69578 D29 2.54518 0.00013 0.00000 0.03221 0.03220 2.57738 D30 0.40762 0.00018 0.00000 0.02980 0.02979 0.43741 D31 0.47009 -0.00019 0.00000 0.00140 0.00141 0.47150 D32 -1.54411 -0.00016 0.00000 0.00558 0.00559 -1.53852 D33 2.60152 -0.00010 0.00000 0.00317 0.00318 2.60469 D34 0.84355 -0.00153 0.00000 -0.08232 -0.08240 0.76115 D35 -0.86869 -0.00081 0.00000 -0.07967 -0.07957 -0.94826 D36 -3.07455 -0.00094 0.00000 -0.06409 -0.06411 -3.13866 D37 -0.27390 -0.00003 0.00000 0.01201 0.01201 -0.26189 D38 1.02752 -0.00004 0.00000 -0.00383 -0.00383 1.02369 D39 3.12390 -0.00009 0.00000 -0.00508 -0.00508 3.11882 D40 -1.06807 -0.00012 0.00000 -0.00615 -0.00615 -1.07422 D41 3.14045 0.00006 0.00000 -0.00173 -0.00173 3.13872 D42 -1.04635 0.00002 0.00000 -0.00298 -0.00298 -1.04933 D43 1.04487 -0.00002 0.00000 -0.00405 -0.00405 1.04082 D44 -1.09671 0.00001 0.00000 -0.00526 -0.00526 -1.10197 D45 0.99968 -0.00003 0.00000 -0.00651 -0.00651 0.99316 D46 3.09089 -0.00007 0.00000 -0.00758 -0.00758 3.08331 D47 0.56858 0.00014 0.00000 -0.00195 -0.00196 0.56661 D48 0.80606 0.00055 0.00000 0.15973 0.15973 0.96579 Item Value Threshold Converged? Maximum Force 0.003800 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.213044 0.001800 NO RMS Displacement 0.049188 0.001200 NO Predicted change in Energy=-5.934579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284260 -0.197442 1.842080 2 1 0 0.702717 0.428613 2.518645 3 1 0 1.667899 -1.044845 2.407771 4 1 0 2.116510 0.385056 1.457112 5 6 0 0.401601 -0.682360 0.716386 6 1 0 -0.364793 -1.370252 1.087510 7 6 0 -0.380550 0.398299 -0.077570 8 1 0 -0.294570 -0.419692 -1.115404 9 6 0 -1.797383 0.685966 0.351654 10 1 0 -2.101047 1.632575 -0.095024 11 1 0 -1.809164 0.835559 1.436332 12 6 0 -2.783104 -0.412586 -0.034945 13 1 0 -2.508433 -1.376226 0.392885 14 1 0 -3.781678 -0.161975 0.319532 15 1 0 -2.825865 -0.532679 -1.116935 16 8 0 1.182745 -1.347133 -0.258360 17 8 0 0.331519 -1.501571 -1.350353 18 1 0 1.507719 0.836212 -1.509441 19 8 0 0.233407 1.596052 -0.330835 20 8 0 1.578189 1.430548 -0.747745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089898 0.000000 3 H 1.088704 1.764921 0.000000 4 H 1.086344 1.768491 1.774716 0.000000 5 C 1.510437 2.138474 2.143755 2.151503 0.000000 6 H 2.159684 2.534490 2.445570 3.061793 1.094663 7 C 2.609896 2.813312 3.529267 2.930996 1.552402 8 H 3.359882 3.862709 4.081037 3.616458 1.977146 9 C 3.535294 3.318521 4.385374 4.078131 2.615508 10 H 4.308322 4.017696 5.257139 4.664035 3.504362 11 H 3.286487 2.765240 4.070575 3.951494 2.776668 12 C 4.484747 4.402202 5.116448 5.183501 3.283233 13 H 4.227791 4.252974 4.648799 5.062094 3.009053 14 H 5.289909 5.029383 5.902380 6.031746 4.234161 15 H 5.075557 5.156783 5.734089 5.647568 3.714836 16 O 2.396653 3.330985 2.726721 2.610602 1.415005 17 O 3.577721 4.339648 4.014723 3.824580 2.224281 18 H 3.514408 4.127911 4.348400 3.061798 2.912708 19 O 3.007070 3.114916 4.065964 2.865196 2.513190 20 O 3.073099 3.526986 4.011596 2.498848 2.827087 6 7 8 9 10 6 H 0.000000 7 C 2.117884 0.000000 8 H 2.400276 1.324236 0.000000 9 C 2.611864 1.508112 2.373434 0.000000 10 H 3.664687 2.117510 2.918276 1.089862 0.000000 11 H 2.659603 2.126978 3.221958 1.095008 1.750851 12 C 2.832889 2.536063 2.712977 1.525752 2.156732 13 H 2.253383 2.810365 2.844483 2.181726 3.075207 14 H 3.704704 3.469764 3.779601 2.158115 2.493348 15 H 3.408516 2.815415 2.533816 2.167861 2.501597 16 O 2.051042 2.350130 1.943484 3.658794 4.437187 17 O 2.538754 2.395104 1.271868 3.494906 4.161261 18 H 3.888308 2.409893 2.231772 3.796044 3.957015 19 O 3.341931 1.369561 2.226552 2.327693 2.346618 20 O 3.871411 2.313294 2.658155 3.627336 3.742143 11 12 13 14 15 11 H 0.000000 12 C 2.161269 0.000000 13 H 2.543571 1.089534 0.000000 14 H 2.476515 1.088857 1.760948 0.000000 15 H 3.070005 1.089473 1.758377 1.764777 0.000000 16 O 4.072794 4.080594 3.748301 5.136541 4.179645 17 O 4.220227 3.552050 3.334654 4.636962 3.310937 18 H 4.436135 4.705826 4.964193 5.685001 4.561565 19 O 2.805945 3.636140 4.108028 4.431088 3.809015 20 O 4.074109 4.788121 5.087190 5.692397 4.835933 16 17 18 19 20 16 O 0.000000 17 O 1.393156 0.000000 18 H 2.537283 2.621828 0.000000 19 O 3.093353 3.262561 1.894820 0.000000 20 O 2.848050 3.242629 0.968701 1.417619 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328389 -0.190586 1.802647 2 1 0 0.776115 0.459560 2.481014 3 1 0 1.704298 -1.037750 2.373858 4 1 0 2.165490 0.366038 1.390853 5 6 0 0.410853 -0.672305 0.703787 6 1 0 -0.363163 -1.336048 1.102073 7 6 0 -0.362847 0.413794 -0.091027 8 1 0 -0.318064 -0.422256 -1.116998 9 6 0 -1.763128 0.741430 0.363141 10 1 0 -2.054257 1.687756 -0.092392 11 1 0 -1.748236 0.908344 1.445251 12 6 0 -2.782086 -0.339599 0.015260 13 1 0 -2.520733 -1.302566 0.452839 14 1 0 -3.766773 -0.060018 0.386521 15 1 0 -2.850751 -0.475700 -1.063496 16 8 0 1.155354 -1.370550 -0.276220 17 8 0 0.277616 -1.522128 -1.347426 18 1 0 1.504006 0.784551 -1.569197 19 8 0 0.273146 1.592636 -0.376584 20 8 0 1.604506 1.389003 -0.818916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8309954 1.3352351 1.1730793 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8728669319 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8602001041 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009892 0.002210 -0.002557 Ang= -1.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812019576 A.U. after 17 cycles NFock= 17 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045028 -0.000060981 -0.000137850 2 1 -0.000192935 -0.000244033 0.000128103 3 1 0.000169204 -0.000024587 -0.000133439 4 1 -0.000207153 0.000241921 -0.000086054 5 6 0.000226289 0.000012141 0.000075350 6 1 -0.000188671 0.000270252 0.000078016 7 6 0.000201466 -0.000168119 -0.000307691 8 1 -0.000468356 0.000228390 0.000339861 9 6 0.000012555 0.000097990 0.000032780 10 1 0.000004328 -0.000038068 -0.000034741 11 1 0.000014738 0.000010654 -0.000020614 12 6 -0.000006497 -0.000000478 0.000017243 13 1 -0.000009256 0.000025861 -0.000025180 14 1 0.000018521 -0.000014553 -0.000002542 15 1 0.000009545 0.000003752 0.000017171 16 8 0.000091384 -0.000160262 0.000271589 17 8 0.000282301 -0.000277564 -0.000365449 18 1 0.000102495 0.000042646 0.000141534 19 8 -0.000310826 0.000222359 0.000493071 20 8 0.000295896 -0.000167321 -0.000481159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493071 RMS 0.000191475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494237 RMS 0.000109529 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08140 0.00065 0.00106 0.00230 0.00384 Eigenvalues --- 0.00682 0.01204 0.01820 0.02456 0.03079 Eigenvalues --- 0.03406 0.03653 0.03781 0.04359 0.04450 Eigenvalues --- 0.04471 0.04557 0.04954 0.06041 0.07101 Eigenvalues --- 0.07200 0.09155 0.10552 0.11178 0.12077 Eigenvalues --- 0.12277 0.13238 0.14347 0.15101 0.15426 Eigenvalues --- 0.16039 0.17047 0.18627 0.19851 0.20818 Eigenvalues --- 0.23556 0.25366 0.27177 0.27649 0.29391 Eigenvalues --- 0.30044 0.30571 0.31835 0.32650 0.32834 Eigenvalues --- 0.32955 0.33017 0.33119 0.33291 0.33490 Eigenvalues --- 0.33748 0.34484 0.44803 0.46565 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73465 0.59053 0.12971 -0.11212 -0.11092 A19 R6 A33 D12 D27 1 0.08527 -0.06704 0.06441 0.06034 0.05620 RFO step: Lambda0=1.625538235D-06 Lambda=-3.59150768D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06702753 RMS(Int)= 0.00582039 Iteration 2 RMS(Cart)= 0.00601468 RMS(Int)= 0.00004421 Iteration 3 RMS(Cart)= 0.00003634 RMS(Int)= 0.00003342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05961 0.00004 0.00000 0.00002 0.00002 2.05963 R2 2.05735 0.00001 0.00000 0.00067 0.00067 2.05802 R3 2.05289 0.00000 0.00000 0.00003 0.00003 2.05292 R4 2.85431 -0.00036 0.00000 -0.00363 -0.00363 2.85068 R5 2.06861 -0.00001 0.00000 -0.00003 -0.00003 2.06858 R6 2.93361 -0.00010 0.00000 -0.00128 -0.00128 2.93233 R7 2.67397 0.00003 0.00000 -0.00020 -0.00017 2.67380 R8 2.50244 -0.00010 0.00000 -0.00112 -0.00115 2.50129 R9 2.84992 -0.00003 0.00000 -0.00012 -0.00012 2.84980 R10 2.58810 0.00009 0.00000 -0.00262 -0.00262 2.58548 R11 2.40348 0.00042 0.00000 0.00319 0.00317 2.40665 R12 2.05954 -0.00002 0.00000 -0.00031 -0.00031 2.05923 R13 2.06927 -0.00002 0.00000 -0.00041 -0.00041 2.06885 R14 2.88325 -0.00002 0.00000 -0.00001 -0.00001 2.88324 R15 2.05892 -0.00004 0.00000 -0.00027 -0.00027 2.05865 R16 2.05764 -0.00002 0.00000 -0.00022 -0.00022 2.05742 R17 2.05881 -0.00002 0.00000 -0.00014 -0.00014 2.05867 R18 2.63268 0.00017 0.00000 0.00611 0.00614 2.63882 R19 1.83058 -0.00014 0.00000 -0.00014 -0.00014 1.83044 R20 2.67891 0.00049 0.00000 0.00553 0.00553 2.68444 A1 1.88870 0.00004 0.00000 -0.00172 -0.00176 1.88695 A2 1.89732 0.00012 0.00000 0.00749 0.00749 1.90481 A3 1.91266 -0.00016 0.00000 -0.00418 -0.00420 1.90846 A4 1.90872 0.00009 0.00000 -0.00098 -0.00097 1.90775 A5 1.92120 0.00004 0.00000 -0.00549 -0.00550 1.91571 A6 1.93449 -0.00013 0.00000 0.00488 0.00488 1.93937 A7 1.93714 0.00001 0.00000 -0.00025 -0.00026 1.93688 A8 2.03992 -0.00018 0.00000 -0.00616 -0.00612 2.03380 A9 1.91944 0.00005 0.00000 0.00032 0.00034 1.91978 A10 1.83185 0.00004 0.00000 0.00279 0.00278 1.83462 A11 1.90161 0.00001 0.00000 0.00385 0.00384 1.90546 A12 1.82644 0.00009 0.00000 0.00015 0.00009 1.82653 A13 1.50887 0.00002 0.00000 -0.00040 -0.00049 1.50838 A14 2.04942 0.00002 0.00000 0.00200 0.00202 2.05144 A15 2.06861 -0.00003 0.00000 -0.00318 -0.00316 2.06545 A16 1.98436 -0.00001 0.00000 0.00384 0.00388 1.98824 A17 1.94570 0.00003 0.00000 -0.00187 -0.00185 1.94385 A18 1.88280 -0.00002 0.00000 -0.00013 -0.00016 1.88265 A19 2.34924 0.00000 0.00000 0.00098 0.00075 2.34999 A20 1.88682 0.00000 0.00000 -0.00086 -0.00087 1.88595 A21 1.89451 -0.00001 0.00000 0.00093 0.00093 1.89544 A22 1.97959 0.00000 0.00000 -0.00092 -0.00092 1.97867 A23 1.85910 0.00001 0.00000 0.00106 0.00106 1.86016 A24 1.91932 -0.00001 0.00000 -0.00072 -0.00072 1.91860 A25 1.92027 0.00001 0.00000 0.00063 0.00063 1.92090 A26 1.95459 0.00001 0.00000 0.00047 0.00047 1.95506 A27 1.92227 0.00001 0.00000 0.00009 0.00009 1.92236 A28 1.93517 -0.00001 0.00000 -0.00025 -0.00025 1.93492 A29 1.88276 -0.00001 0.00000 -0.00045 -0.00045 1.88231 A30 1.87798 0.00000 0.00000 0.00013 0.00013 1.87811 A31 1.88882 0.00000 0.00000 -0.00001 -0.00001 1.88881 A32 1.82836 0.00000 0.00000 0.00178 0.00173 1.83009 A33 1.63252 -0.00012 0.00000 0.00145 0.00130 1.63382 A34 1.95793 -0.00010 0.00000 0.00701 0.00701 1.96494 A35 1.80685 0.00016 0.00000 0.00659 0.00659 1.81344 D1 -1.17005 0.00022 0.00000 0.19738 0.19737 -0.97268 D2 0.92942 0.00014 0.00000 0.19637 0.19637 1.12579 D3 3.00759 0.00017 0.00000 0.19251 0.19249 -3.08311 D4 0.90516 0.00020 0.00000 0.18936 0.18937 1.09454 D5 3.00463 0.00012 0.00000 0.18835 0.18837 -3.09018 D6 -1.20039 0.00014 0.00000 0.18450 0.18450 -1.01589 D7 3.01906 0.00025 0.00000 0.18769 0.18769 -3.07643 D8 -1.16465 0.00017 0.00000 0.18668 0.18669 -0.97797 D9 0.91351 0.00020 0.00000 0.18283 0.18282 1.09633 D10 2.62127 0.00009 0.00000 0.01014 0.01013 2.63141 D11 -1.65607 0.00009 0.00000 0.01464 0.01464 -1.64143 D12 0.65649 0.00005 0.00000 0.01302 0.01303 0.66953 D13 -1.50746 0.00000 0.00000 0.00797 0.00796 -1.49949 D14 0.49839 0.00001 0.00000 0.01247 0.01247 0.51086 D15 2.81095 -0.00003 0.00000 0.01085 0.01086 2.82181 D16 0.49383 0.00007 0.00000 0.01346 0.01343 0.50726 D17 2.49968 0.00007 0.00000 0.01796 0.01794 2.51762 D18 -1.47094 0.00003 0.00000 0.01634 0.01633 -1.45462 D19 -2.93652 0.00008 0.00000 0.00980 0.00982 -2.92670 D20 1.21983 0.00003 0.00000 0.00744 0.00745 1.22729 D21 -0.73193 -0.00006 0.00000 0.00259 0.00263 -0.72930 D22 -0.15412 -0.00007 0.00000 -0.03551 -0.03552 -0.18963 D23 -2.22183 -0.00010 0.00000 -0.03817 -0.03818 -2.26001 D24 1.92847 -0.00009 0.00000 -0.03941 -0.03943 1.88904 D25 2.86444 0.00000 0.00000 0.00786 0.00788 2.87232 D26 0.85442 -0.00001 0.00000 0.00659 0.00661 0.86103 D27 -1.28555 -0.00002 0.00000 0.00572 0.00575 -1.27980 D28 -1.69578 0.00002 0.00000 0.01067 0.01064 -1.68514 D29 2.57738 0.00002 0.00000 0.00940 0.00937 2.58675 D30 0.43741 0.00001 0.00000 0.00854 0.00851 0.44592 D31 0.47150 0.00004 0.00000 0.01081 0.01081 0.48231 D32 -1.53852 0.00003 0.00000 0.00953 0.00954 -1.52898 D33 2.60469 0.00002 0.00000 0.00867 0.00867 2.61336 D34 0.76115 0.00013 0.00000 0.02595 0.02592 0.78707 D35 -0.94826 0.00010 0.00000 0.02908 0.02913 -0.91914 D36 -3.13866 0.00011 0.00000 0.02557 0.02556 -3.11309 D37 -0.26189 0.00007 0.00000 0.03916 0.03914 -0.22276 D38 1.02369 0.00000 0.00000 0.00235 0.00235 1.02603 D39 3.11882 0.00000 0.00000 0.00215 0.00215 3.12097 D40 -1.07422 0.00001 0.00000 0.00204 0.00204 -1.07218 D41 3.13872 -0.00002 0.00000 0.00009 0.00009 3.13881 D42 -1.04933 -0.00001 0.00000 -0.00011 -0.00011 -1.04944 D43 1.04082 -0.00001 0.00000 -0.00022 -0.00022 1.04060 D44 -1.10197 0.00000 0.00000 0.00132 0.00132 -1.10065 D45 0.99316 0.00000 0.00000 0.00112 0.00112 0.99429 D46 3.08331 0.00001 0.00000 0.00101 0.00101 3.08432 D47 0.56661 -0.00006 0.00000 -0.01761 -0.01762 0.54899 D48 0.96579 -0.00011 0.00000 -0.11531 -0.11531 0.85048 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.315876 0.001800 NO RMS Displacement 0.066797 0.001200 NO Predicted change in Energy=-2.412321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268165 -0.192107 1.847188 2 1 0 0.640537 0.261458 2.614172 3 1 0 1.798328 -1.030927 2.295913 4 1 0 1.988322 0.541733 1.496435 5 6 0 0.398958 -0.684046 0.716661 6 1 0 -0.368276 -1.373225 1.083585 7 6 0 -0.376616 0.396812 -0.082133 8 1 0 -0.292700 -0.425517 -1.115921 9 6 0 -1.790836 0.699054 0.345474 10 1 0 -2.088723 1.641019 -0.114311 11 1 0 -1.800930 0.862827 1.427898 12 6 0 -2.783339 -0.398242 -0.027058 13 1 0 -2.515604 -1.357870 0.413634 14 1 0 -3.780408 -0.136679 0.323357 15 1 0 -2.826181 -0.532192 -1.107343 16 8 0 1.192045 -1.344225 -0.251409 17 8 0 0.353975 -1.495609 -1.358057 18 1 0 1.511584 0.747306 -1.486217 19 8 0 0.247488 1.586812 -0.339616 20 8 0 1.584191 1.415737 -0.788959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089910 0.000000 3 H 1.089057 1.764095 0.000000 4 H 1.086359 1.773250 1.774408 0.000000 5 C 1.508514 2.133749 2.138364 2.153290 0.000000 6 H 2.157793 2.456134 2.506209 3.064485 1.094646 7 C 2.602770 2.884958 3.524759 2.847071 1.551722 8 H 3.357200 3.905952 4.047163 3.600421 1.975749 9 C 3.522329 3.354110 4.436118 3.953668 2.616475 10 H 4.298433 4.098374 5.296946 4.519428 3.504996 11 H 3.272313 2.780225 4.158655 3.803449 2.781759 12 C 4.468778 4.374268 5.175728 5.096403 3.280521 13 H 4.210818 4.174424 4.718037 5.006625 3.006748 14 H 5.273825 4.995108 5.984393 5.925757 4.233368 15 H 5.060493 5.147591 5.763417 5.577850 3.708312 16 O 2.395261 3.330756 2.637154 2.691812 1.414914 17 O 3.578890 4.352930 3.956460 3.869105 2.228253 18 H 3.471792 4.219948 4.189133 3.027499 2.852959 19 O 2.998074 3.261275 4.025379 2.737476 2.509075 20 O 3.103918 3.715393 3.943153 2.479965 2.842667 6 7 8 9 10 6 H 0.000000 7 C 2.119434 0.000000 8 H 2.396182 1.323625 0.000000 9 C 2.619699 1.508050 2.375868 0.000000 10 H 3.671588 2.116695 2.915389 1.089696 0.000000 11 H 2.677868 2.127448 3.225771 1.094790 1.751233 12 C 2.831368 2.535243 2.718391 1.525746 2.156082 13 H 2.249463 2.810687 2.854842 2.181942 3.074782 14 H 3.708050 3.469126 3.784053 2.158086 2.492702 15 H 3.398352 2.813267 2.535741 2.167622 2.500560 16 O 2.053693 2.349588 1.948300 3.664538 4.437783 17 O 2.549164 2.396455 1.273544 3.509811 4.165586 18 H 3.825494 2.378991 2.183592 3.776691 3.955131 19 O 3.341629 1.368175 2.223492 2.326419 2.347676 20 O 3.885468 2.320038 2.649498 3.631994 3.741149 11 12 13 14 15 11 H 0.000000 12 C 2.161555 0.000000 13 H 2.543813 1.089393 0.000000 14 H 2.477369 1.088739 1.760451 0.000000 15 H 3.069962 1.089401 1.758287 1.764619 0.000000 16 O 4.080325 4.092542 3.766846 5.149157 4.187860 17 O 4.238794 3.580294 3.375254 4.665507 3.332330 18 H 4.413407 4.678439 4.925387 5.662258 4.538377 19 O 2.800763 3.636487 4.107701 4.431015 3.811433 20 O 4.084018 4.790233 5.093863 5.694397 4.831892 16 17 18 19 20 16 O 0.000000 17 O 1.396406 0.000000 18 H 2.449767 2.527281 0.000000 19 O 3.080738 3.248057 1.901947 0.000000 20 O 2.839037 3.211423 0.968628 1.420546 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287867 -0.200148 1.825746 2 1 0 0.672050 0.259517 2.598651 3 1 0 1.812693 -1.045205 2.269008 4 1 0 2.012944 0.526080 1.469331 5 6 0 0.403373 -0.681345 0.702476 6 1 0 -0.368142 -1.362413 1.075518 7 6 0 -0.367257 0.408791 -0.088455 8 1 0 -0.301508 -0.413361 -1.123697 9 6 0 -1.774242 0.726141 0.351883 10 1 0 -2.065777 1.671792 -0.104393 11 1 0 -1.772999 0.888916 1.434503 12 6 0 -2.782010 -0.359790 -0.012891 13 1 0 -2.520987 -1.322752 0.424542 14 1 0 -3.773014 -0.087628 0.346542 15 1 0 -2.835837 -0.492163 -1.092879 16 8 0 1.180587 -1.349227 -0.273155 17 8 0 0.331186 -1.490257 -1.372508 18 1 0 1.512249 0.739914 -1.508811 19 8 0 0.267620 1.592113 -0.350338 20 8 0 1.598349 1.406798 -0.811607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8319009 1.3300112 1.1776996 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9914863423 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9788636611 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.006332 0.006233 -0.005359 Ang= -1.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812088091 A.U. after 16 cycles NFock= 16 Conv=0.99D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000082685 0.000115927 0.000346102 2 1 0.000235976 0.000202995 -0.000021267 3 1 -0.000034749 0.000017564 0.000067351 4 1 0.000203564 -0.000215320 0.000150114 5 6 -0.000265208 -0.000108505 -0.000259090 6 1 0.000108377 -0.000236736 -0.000171952 7 6 -0.000027774 0.000116801 0.000400305 8 1 0.000278875 -0.000082981 -0.000141371 9 6 -0.000045814 -0.000093412 -0.000052659 10 1 -0.000007433 0.000055991 0.000034463 11 1 -0.000006053 0.000002726 0.000034026 12 6 0.000010595 -0.000010926 -0.000014698 13 1 0.000008263 -0.000052537 0.000043546 14 1 -0.000039031 0.000012341 0.000010940 15 1 -0.000025867 0.000000861 -0.000039686 16 8 -0.000487095 -0.000018402 -0.000768910 17 8 0.000333533 0.000339729 0.000739517 18 1 -0.000316346 -0.000252648 -0.000388718 19 8 0.000599642 0.000048945 -0.001189567 20 8 -0.000606141 0.000157585 0.001221555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221555 RMS 0.000328809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117629 RMS 0.000222636 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 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08251 0.00104 0.00147 0.00230 0.00334 Eigenvalues --- 0.00698 0.01198 0.01849 0.02459 0.03086 Eigenvalues --- 0.03404 0.03646 0.03783 0.04360 0.04451 Eigenvalues --- 0.04471 0.04557 0.04953 0.06046 0.07101 Eigenvalues --- 0.07199 0.09156 0.10567 0.11178 0.12077 Eigenvalues --- 0.12280 0.13238 0.14348 0.15103 0.15430 Eigenvalues --- 0.16039 0.17053 0.18641 0.19845 0.20808 Eigenvalues --- 0.23531 0.25362 0.27182 0.27662 0.29392 Eigenvalues --- 0.30064 0.30599 0.31828 0.32651 0.32847 Eigenvalues --- 0.32961 0.33017 0.33119 0.33306 0.33494 Eigenvalues --- 0.33753 0.34482 0.44798 0.46526 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73525 -0.58987 -0.13366 0.11393 0.10983 A19 R6 A33 D12 D27 1 -0.08417 0.06737 -0.06477 -0.05993 -0.05557 RFO step: Lambda0=1.607490673D-07 Lambda=-1.25647877D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02477075 RMS(Int)= 0.00080455 Iteration 2 RMS(Cart)= 0.00084333 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 -0.00007 0.00000 -0.00012 -0.00012 2.05951 R2 2.05802 -0.00001 0.00000 -0.00016 -0.00016 2.05785 R3 2.05292 -0.00006 0.00000 -0.00021 -0.00021 2.05271 R4 2.85068 0.00073 0.00000 0.00228 0.00228 2.85295 R5 2.06858 0.00002 0.00000 0.00006 0.00006 2.06864 R6 2.93233 0.00023 0.00000 0.00059 0.00059 2.93292 R7 2.67380 0.00004 0.00000 0.00033 0.00034 2.67414 R8 2.50129 -0.00008 0.00000 0.00044 0.00043 2.50172 R9 2.84980 0.00009 0.00000 -0.00002 -0.00002 2.84978 R10 2.58548 -0.00013 0.00000 0.00190 0.00190 2.58738 R11 2.40665 -0.00029 0.00000 -0.00225 -0.00225 2.40440 R12 2.05923 0.00004 0.00000 0.00023 0.00023 2.05946 R13 2.06885 0.00003 0.00000 0.00025 0.00025 2.06910 R14 2.88324 0.00007 0.00000 0.00004 0.00004 2.88328 R15 2.05865 0.00007 0.00000 0.00016 0.00016 2.05881 R16 2.05742 0.00004 0.00000 0.00015 0.00015 2.05757 R17 2.05867 0.00004 0.00000 0.00010 0.00010 2.05877 R18 2.63882 -0.00076 0.00000 -0.00423 -0.00423 2.63460 R19 1.83044 0.00048 0.00000 0.00048 0.00048 1.83092 R20 2.68444 -0.00112 0.00000 -0.00420 -0.00420 2.68025 A1 1.88695 -0.00009 0.00000 0.00052 0.00052 1.88746 A2 1.90481 -0.00021 0.00000 -0.00268 -0.00268 1.90213 A3 1.90846 0.00030 0.00000 0.00276 0.00275 1.91122 A4 1.90775 -0.00017 0.00000 -0.00060 -0.00060 1.90715 A5 1.91571 -0.00004 0.00000 0.00109 0.00109 1.91680 A6 1.93937 0.00020 0.00000 -0.00107 -0.00107 1.93830 A7 1.93688 0.00000 0.00000 -0.00030 -0.00031 1.93658 A8 2.03380 0.00036 0.00000 0.00476 0.00477 2.03856 A9 1.91978 -0.00011 0.00000 -0.00079 -0.00079 1.91898 A10 1.83462 -0.00012 0.00000 -0.00203 -0.00203 1.83259 A11 1.90546 -0.00001 0.00000 -0.00212 -0.00212 1.90333 A12 1.82653 -0.00015 0.00000 0.00013 0.00012 1.82664 A13 1.50838 -0.00008 0.00000 -0.00006 -0.00007 1.50831 A14 2.05144 0.00001 0.00000 -0.00022 -0.00022 2.05123 A15 2.06545 -0.00001 0.00000 0.00270 0.00270 2.06815 A16 1.98824 0.00010 0.00000 -0.00174 -0.00173 1.98651 A17 1.94385 -0.00017 0.00000 -0.00162 -0.00161 1.94223 A18 1.88265 0.00010 0.00000 0.00033 0.00033 1.88297 A19 2.34999 0.00000 0.00000 0.00018 0.00015 2.35014 A20 1.88595 -0.00001 0.00000 0.00020 0.00020 1.88615 A21 1.89544 -0.00001 0.00000 -0.00057 -0.00057 1.89487 A22 1.97867 0.00004 0.00000 0.00105 0.00105 1.97971 A23 1.86016 -0.00001 0.00000 -0.00076 -0.00076 1.85940 A24 1.91860 0.00001 0.00000 0.00021 0.00021 1.91882 A25 1.92090 -0.00003 0.00000 -0.00024 -0.00024 1.92066 A26 1.95506 -0.00001 0.00000 -0.00004 -0.00004 1.95502 A27 1.92236 -0.00001 0.00000 -0.00019 -0.00019 1.92217 A28 1.93492 0.00003 0.00000 0.00027 0.00027 1.93519 A29 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A30 1.87811 0.00001 0.00000 0.00003 0.00003 1.87814 A31 1.88881 -0.00001 0.00000 -0.00007 -0.00007 1.88874 A32 1.83009 0.00011 0.00000 -0.00023 -0.00023 1.82986 A33 1.63382 0.00020 0.00000 0.00008 0.00006 1.63388 A34 1.96494 -0.00097 0.00000 -0.00531 -0.00531 1.95963 A35 1.81344 -0.00049 0.00000 -0.00442 -0.00442 1.80902 D1 -0.97268 -0.00018 0.00000 -0.06877 -0.06877 -1.04145 D2 1.12579 -0.00006 0.00000 -0.06823 -0.06823 1.05756 D3 -3.08311 -0.00009 0.00000 -0.06538 -0.06538 3.13470 D4 1.09454 -0.00013 0.00000 -0.06583 -0.06583 1.02870 D5 -3.09018 -0.00002 0.00000 -0.06529 -0.06529 3.12772 D6 -1.01589 -0.00004 0.00000 -0.06244 -0.06244 -1.07833 D7 -3.07643 -0.00024 0.00000 -0.06655 -0.06655 3.14020 D8 -0.97797 -0.00013 0.00000 -0.06601 -0.06601 -1.04397 D9 1.09633 -0.00016 0.00000 -0.06316 -0.06317 1.03316 D10 2.63141 -0.00019 0.00000 -0.00441 -0.00441 2.62700 D11 -1.64143 -0.00012 0.00000 -0.00647 -0.00646 -1.64789 D12 0.66953 0.00005 0.00000 -0.00294 -0.00294 0.66659 D13 -1.49949 -0.00004 0.00000 -0.00328 -0.00328 -1.50277 D14 0.51086 0.00002 0.00000 -0.00533 -0.00533 0.50553 D15 2.82181 0.00020 0.00000 -0.00180 -0.00180 2.82001 D16 0.50726 -0.00016 0.00000 -0.00643 -0.00643 0.50083 D17 2.51762 -0.00010 0.00000 -0.00848 -0.00849 2.50913 D18 -1.45462 0.00007 0.00000 -0.00496 -0.00496 -1.45958 D19 -2.92670 -0.00017 0.00000 -0.00496 -0.00495 -2.93165 D20 1.22729 -0.00009 0.00000 -0.00270 -0.00270 1.22459 D21 -0.72930 0.00012 0.00000 0.00045 0.00045 -0.72885 D22 -0.18963 0.00002 0.00000 0.01407 0.01407 -0.17556 D23 -2.26001 0.00003 0.00000 0.01464 0.01464 -2.24537 D24 1.88904 -0.00005 0.00000 0.01674 0.01674 1.90577 D25 2.87232 0.00003 0.00000 0.00143 0.00143 2.87376 D26 0.86103 0.00006 0.00000 0.00251 0.00251 0.86355 D27 -1.27980 0.00007 0.00000 0.00253 0.00253 -1.27727 D28 -1.68514 -0.00001 0.00000 0.00020 0.00020 -1.68494 D29 2.58675 0.00001 0.00000 0.00129 0.00128 2.58803 D30 0.44592 0.00003 0.00000 0.00130 0.00130 0.44721 D31 0.48231 -0.00008 0.00000 -0.00284 -0.00284 0.47947 D32 -1.52898 -0.00006 0.00000 -0.00176 -0.00176 -1.53074 D33 2.61336 -0.00004 0.00000 -0.00174 -0.00174 2.61163 D34 0.78707 -0.00035 0.00000 -0.01965 -0.01966 0.76741 D35 -0.91914 -0.00015 0.00000 -0.01987 -0.01987 -0.93900 D36 -3.11309 -0.00023 0.00000 -0.01681 -0.01680 -3.12990 D37 -0.22276 0.00000 0.00000 -0.01474 -0.01475 -0.23751 D38 1.02603 0.00000 0.00000 0.00079 0.00079 1.02683 D39 3.12097 -0.00001 0.00000 0.00064 0.00064 3.12161 D40 -1.07218 -0.00002 0.00000 0.00060 0.00060 -1.07158 D41 3.13881 0.00003 0.00000 0.00192 0.00192 3.14073 D42 -1.04944 0.00001 0.00000 0.00177 0.00177 -1.04767 D43 1.04060 0.00001 0.00000 0.00172 0.00172 1.04232 D44 -1.10065 0.00001 0.00000 0.00098 0.00098 -1.09967 D45 0.99429 -0.00001 0.00000 0.00083 0.00083 0.99511 D46 3.08432 -0.00001 0.00000 0.00078 0.00078 3.08511 D47 0.54899 0.00000 0.00000 0.00577 0.00576 0.55476 D48 0.85048 0.00022 0.00000 0.07548 0.07548 0.92596 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.109418 0.001800 NO RMS Displacement 0.024842 0.001200 NO Predicted change in Energy=-6.570444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274497 -0.196427 1.846652 2 1 0 0.661653 0.319360 2.585673 3 1 0 1.752425 -1.044471 2.334773 4 1 0 2.038229 0.485148 1.483185 5 6 0 0.399178 -0.682621 0.716749 6 1 0 -0.368937 -1.370388 1.084579 7 6 0 -0.378119 0.398100 -0.081159 8 1 0 -0.292516 -0.423093 -1.116001 9 6 0 -1.793837 0.695362 0.344938 10 1 0 -2.094428 1.636866 -0.114319 11 1 0 -1.805028 0.859125 1.427485 12 6 0 -2.783244 -0.404673 -0.027840 13 1 0 -2.513618 -1.363344 0.413987 14 1 0 -3.781319 -0.145137 0.321466 15 1 0 -2.824870 -0.539682 -1.108096 16 8 0 1.187241 -1.346295 -0.253294 17 8 0 0.345643 -1.497705 -1.354426 18 1 0 1.510943 0.793531 -1.503980 19 8 0 0.242174 1.590823 -0.340588 20 8 0 1.583913 1.417640 -0.766489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089847 0.000000 3 H 1.088970 1.764304 0.000000 4 H 1.086250 1.771419 1.773871 0.000000 5 C 1.509718 2.136759 2.140144 2.153508 0.000000 6 H 2.158660 2.484079 2.483824 3.065346 1.094679 7 C 2.607884 2.863445 3.529441 2.879841 1.552033 8 H 3.359199 3.894107 4.059031 3.607359 1.976048 9 C 3.530596 3.345400 4.422944 4.003064 2.616561 10 H 4.307671 4.076980 5.290170 4.577917 3.505533 11 H 3.282281 2.777997 4.135496 3.861811 2.782202 12 C 4.474634 4.384289 5.153986 5.130456 3.280164 13 H 4.214741 4.198817 4.689373 5.027864 3.006564 14 H 5.281108 5.008233 5.956889 5.967746 4.233402 15 H 5.064896 5.151478 5.749764 5.604886 3.707422 16 O 2.395742 3.333224 2.666199 2.663404 1.415094 17 O 3.578126 4.350398 3.974247 3.853386 2.226430 18 H 3.501808 4.203736 4.262932 3.048981 2.889063 19 O 3.007319 3.218009 4.047615 2.788275 2.512202 20 O 3.086982 3.646063 3.963359 2.477293 2.831023 6 7 8 9 10 6 H 0.000000 7 C 2.118154 0.000000 8 H 2.397031 1.323852 0.000000 9 C 2.616244 1.508038 2.374710 0.000000 10 H 3.668549 2.116921 2.914393 1.089818 0.000000 11 H 2.674074 2.127114 3.225073 1.094920 1.750940 12 C 2.828243 2.536121 2.718117 1.525768 2.156346 13 H 2.247088 2.812154 2.856261 2.181999 3.075075 14 H 3.705123 3.469724 3.783559 2.158026 2.492197 15 H 3.395513 2.814360 2.535049 2.167872 2.501699 16 O 2.052358 2.350085 1.945828 3.662386 4.437107 17 O 2.544715 2.395646 1.272354 3.503535 4.161412 18 H 3.862270 2.397779 2.209789 3.788101 3.954880 19 O 3.342652 1.369180 2.223290 2.327475 2.347984 20 O 3.874684 2.314889 2.651687 3.628519 3.742135 11 12 13 14 15 11 H 0.000000 12 C 2.161495 0.000000 13 H 2.543354 1.089476 0.000000 14 H 2.477407 1.088820 1.760584 0.000000 15 H 3.070164 1.089456 1.758418 1.764684 0.000000 16 O 4.079531 4.086837 3.760574 5.143902 4.180712 17 O 4.233091 3.569942 3.364626 4.655091 3.321241 18 H 4.426449 4.696246 4.952555 5.676390 4.553401 19 O 2.802231 3.637715 4.109851 4.431746 3.812464 20 O 4.075583 4.789414 5.090889 5.693122 4.835822 16 17 18 19 20 16 O 0.000000 17 O 1.394168 0.000000 18 H 2.499571 2.574889 0.000000 19 O 3.086654 3.252319 1.897085 0.000000 20 O 2.839024 3.221525 0.968881 1.418325 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304999 -0.203177 1.816459 2 1 0 0.710715 0.323590 2.562857 3 1 0 1.776950 -1.057256 2.299848 4 1 0 2.073696 0.465854 1.440374 5 6 0 0.406288 -0.678623 0.700431 6 1 0 -0.366824 -1.353768 1.080957 7 6 0 -0.365879 0.411941 -0.089021 8 1 0 -0.307599 -0.412863 -1.122891 9 6 0 -1.770666 0.731695 0.356524 10 1 0 -2.063486 1.676593 -0.100779 11 1 0 -1.763844 0.898126 1.438700 12 6 0 -2.781899 -0.354024 0.000734 13 1 0 -2.520547 -1.315656 0.441094 14 1 0 -3.770809 -0.078523 0.363619 15 1 0 -2.841057 -0.490894 -1.078470 16 8 0 1.170195 -1.356462 -0.279094 17 8 0 0.310692 -1.497610 -1.367687 18 1 0 1.508370 0.775279 -1.539718 19 8 0 0.268663 1.594483 -0.360327 20 8 0 1.601372 1.399919 -0.804935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8322969 1.3319357 1.1758840 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9561646650 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9435282967 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000944 -0.002548 0.001984 Ang= 0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812141806 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036421 -0.000012673 -0.000049054 2 1 -0.000033632 -0.000006229 -0.000011323 3 1 -0.000026289 -0.000018187 0.000003598 4 1 -0.000005187 -0.000004558 -0.000028999 5 6 0.000075592 0.000018306 -0.000005523 6 1 0.000011037 -0.000019712 0.000017645 7 6 -0.000002280 -0.000022395 -0.000001281 8 1 -0.000066426 -0.000008690 0.000043413 9 6 0.000004414 0.000016352 -0.000001354 10 1 0.000002183 0.000001157 0.000003298 11 1 0.000001077 -0.000006312 0.000001110 12 6 -0.000002134 0.000001104 -0.000005333 13 1 -0.000001834 0.000003007 -0.000003646 14 1 0.000001356 -0.000001420 0.000000145 15 1 0.000000261 0.000002832 0.000000393 16 8 0.000079552 0.000122601 0.000072661 17 8 -0.000028758 -0.000013944 -0.000085618 18 1 -0.000013328 -0.000162524 0.000114044 19 8 -0.000044827 0.000029109 0.000096139 20 8 0.000085645 0.000082177 -0.000160315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162524 RMS 0.000049631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346262 RMS 0.000053102 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08340 0.00096 0.00112 0.00230 0.00509 Eigenvalues --- 0.00763 0.01211 0.01836 0.02466 0.03097 Eigenvalues --- 0.03406 0.03657 0.03782 0.04360 0.04451 Eigenvalues --- 0.04472 0.04557 0.04958 0.06046 0.07101 Eigenvalues --- 0.07201 0.09159 0.10571 0.11186 0.12077 Eigenvalues --- 0.12281 0.13235 0.14348 0.15104 0.15432 Eigenvalues --- 0.16039 0.17052 0.18652 0.19848 0.20840 Eigenvalues --- 0.23532 0.25392 0.27191 0.27664 0.29415 Eigenvalues --- 0.30068 0.30668 0.31834 0.32654 0.32849 Eigenvalues --- 0.32962 0.33017 0.33120 0.33310 0.33495 Eigenvalues --- 0.33754 0.34484 0.44756 0.46495 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73442 -0.58906 -0.13506 0.11207 0.10953 A19 R6 A33 D12 D18 1 -0.08468 0.06748 -0.06487 -0.06069 -0.05593 RFO step: Lambda0=5.130687313D-09 Lambda=-2.30688229D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01128444 RMS(Int)= 0.00026007 Iteration 2 RMS(Cart)= 0.00025216 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00001 0.00000 0.00004 0.00004 2.05956 R2 2.05785 0.00001 0.00000 -0.00012 -0.00012 2.05774 R3 2.05271 0.00000 0.00000 0.00023 0.00023 2.05295 R4 2.85295 -0.00014 0.00000 -0.00036 -0.00036 2.85260 R5 2.06864 0.00001 0.00000 -0.00004 -0.00004 2.06860 R6 2.93292 -0.00005 0.00000 -0.00016 -0.00017 2.93275 R7 2.67414 -0.00003 0.00000 0.00000 0.00000 2.67414 R8 2.50172 -0.00003 0.00000 -0.00290 -0.00290 2.49882 R9 2.84978 -0.00001 0.00000 -0.00003 -0.00003 2.84975 R10 2.58738 -0.00004 0.00000 -0.00107 -0.00107 2.58630 R11 2.40440 -0.00001 0.00000 0.00446 0.00446 2.40886 R12 2.05946 0.00000 0.00000 -0.00008 -0.00008 2.05937 R13 2.06910 0.00000 0.00000 -0.00007 -0.00007 2.06903 R14 2.88328 0.00000 0.00000 0.00001 0.00001 2.88329 R15 2.05881 -0.00001 0.00000 0.00004 0.00004 2.05885 R16 2.05757 0.00000 0.00000 -0.00003 -0.00003 2.05754 R17 2.05877 0.00000 0.00000 -0.00001 -0.00001 2.05876 R18 2.63460 0.00008 0.00000 0.00192 0.00192 2.63652 R19 1.83092 0.00002 0.00000 0.00020 0.00020 1.83112 R20 2.68025 0.00009 0.00000 0.00099 0.00099 2.68124 A1 1.88746 0.00002 0.00000 0.00030 0.00030 1.88776 A2 1.90213 0.00004 0.00000 -0.00072 -0.00073 1.90140 A3 1.91122 -0.00004 0.00000 -0.00049 -0.00049 1.91073 A4 1.90715 0.00003 0.00000 0.00081 0.00081 1.90796 A5 1.91680 -0.00002 0.00000 0.00119 0.00119 1.91799 A6 1.93830 -0.00002 0.00000 -0.00107 -0.00107 1.93723 A7 1.93658 -0.00003 0.00000 0.00079 0.00079 1.93736 A8 2.03856 -0.00001 0.00000 -0.00135 -0.00134 2.03722 A9 1.91898 0.00001 0.00000 0.00048 0.00048 1.91946 A10 1.83259 0.00003 0.00000 0.00103 0.00103 1.83362 A11 1.90333 0.00002 0.00000 0.00009 0.00010 1.90343 A12 1.82664 -0.00001 0.00000 -0.00107 -0.00107 1.82557 A13 1.50831 0.00002 0.00000 0.00040 0.00039 1.50870 A14 2.05123 0.00003 0.00000 -0.00001 0.00000 2.05123 A15 2.06815 -0.00007 0.00000 -0.00099 -0.00099 2.06716 A16 1.98651 -0.00002 0.00000 0.00095 0.00095 1.98746 A17 1.94223 -0.00005 0.00000 -0.00114 -0.00114 1.94110 A18 1.88297 0.00006 0.00000 0.00069 0.00068 1.88365 A19 2.35014 0.00001 0.00000 -0.00077 -0.00079 2.34935 A20 1.88615 0.00001 0.00000 0.00022 0.00022 1.88637 A21 1.89487 0.00000 0.00000 0.00008 0.00008 1.89496 A22 1.97971 -0.00001 0.00000 -0.00081 -0.00081 1.97890 A23 1.85940 0.00000 0.00000 0.00028 0.00028 1.85968 A24 1.91882 -0.00001 0.00000 0.00030 0.00030 1.91912 A25 1.92066 0.00001 0.00000 0.00000 0.00000 1.92065 A26 1.95502 0.00001 0.00000 -0.00028 -0.00028 1.95474 A27 1.92217 0.00000 0.00000 0.00026 0.00026 1.92242 A28 1.93519 -0.00001 0.00000 -0.00018 -0.00018 1.93501 A29 1.88231 0.00000 0.00000 0.00009 0.00009 1.88240 A30 1.87814 0.00000 0.00000 0.00012 0.00012 1.87826 A31 1.88874 0.00000 0.00000 0.00001 0.00001 1.88875 A32 1.82986 0.00000 0.00000 -0.00032 -0.00032 1.82954 A33 1.63388 -0.00004 0.00000 -0.00052 -0.00053 1.63335 A34 1.95963 -0.00027 0.00000 0.00339 0.00339 1.96301 A35 1.80902 -0.00006 0.00000 0.00251 0.00251 1.81153 D1 -1.04145 0.00000 0.00000 -0.02113 -0.02113 -1.06258 D2 1.05756 0.00001 0.00000 -0.02011 -0.02011 1.03745 D3 3.13470 -0.00001 0.00000 -0.02208 -0.02208 3.11261 D4 1.02870 -0.00001 0.00000 -0.02035 -0.02035 1.00836 D5 3.12772 0.00000 0.00000 -0.01933 -0.01933 3.10839 D6 -1.07833 -0.00002 0.00000 -0.02130 -0.02130 -1.09963 D7 3.14020 0.00000 0.00000 -0.01923 -0.01923 3.12097 D8 -1.04397 0.00001 0.00000 -0.01821 -0.01821 -1.06218 D9 1.03316 -0.00001 0.00000 -0.02018 -0.02018 1.01298 D10 2.62700 0.00002 0.00000 0.00537 0.00537 2.63237 D11 -1.64789 0.00001 0.00000 0.00667 0.00667 -1.64122 D12 0.66659 0.00007 0.00000 0.00661 0.00661 0.67320 D13 -1.50277 0.00000 0.00000 0.00631 0.00632 -1.49645 D14 0.50553 -0.00001 0.00000 0.00762 0.00762 0.51315 D15 2.82001 0.00005 0.00000 0.00755 0.00755 2.82756 D16 0.50083 0.00003 0.00000 0.00640 0.00640 0.50723 D17 2.50913 0.00002 0.00000 0.00770 0.00770 2.51683 D18 -1.45958 0.00008 0.00000 0.00764 0.00764 -1.45194 D19 -2.93165 -0.00001 0.00000 -0.00117 -0.00116 -2.93281 D20 1.22459 0.00001 0.00000 -0.00251 -0.00250 1.22209 D21 -0.72885 -0.00003 0.00000 -0.00321 -0.00320 -0.73205 D22 -0.17556 0.00000 0.00000 -0.01047 -0.01047 -0.18603 D23 -2.24537 -0.00004 0.00000 -0.01082 -0.01082 -2.25618 D24 1.90577 -0.00007 0.00000 -0.01155 -0.01155 1.89423 D25 2.87376 -0.00002 0.00000 -0.00778 -0.00778 2.86598 D26 0.86355 -0.00002 0.00000 -0.00827 -0.00827 0.85528 D27 -1.27727 -0.00003 0.00000 -0.00778 -0.00777 -1.28504 D28 -1.68494 0.00001 0.00000 -0.00671 -0.00672 -1.69166 D29 2.58803 0.00001 0.00000 -0.00721 -0.00721 2.58082 D30 0.44721 0.00000 0.00000 -0.00671 -0.00672 0.44050 D31 0.47947 -0.00001 0.00000 -0.00702 -0.00702 0.47245 D32 -1.53074 -0.00002 0.00000 -0.00751 -0.00751 -1.53825 D33 2.61163 -0.00002 0.00000 -0.00702 -0.00702 2.60461 D34 0.76741 -0.00005 0.00000 -0.00001 -0.00001 0.76740 D35 -0.93900 -0.00002 0.00000 0.00064 0.00065 -0.93835 D36 -3.12990 -0.00001 0.00000 -0.00027 -0.00027 -3.13017 D37 -0.23751 -0.00001 0.00000 0.00921 0.00921 -0.22830 D38 1.02683 0.00000 0.00000 -0.00241 -0.00241 1.02441 D39 3.12161 0.00000 0.00000 -0.00231 -0.00231 3.11930 D40 -1.07158 0.00000 0.00000 -0.00225 -0.00225 -1.07383 D41 3.14073 0.00000 0.00000 -0.00247 -0.00247 3.13826 D42 -1.04767 0.00000 0.00000 -0.00237 -0.00237 -1.05004 D43 1.04232 0.00000 0.00000 -0.00231 -0.00231 1.04001 D44 -1.09967 0.00000 0.00000 -0.00195 -0.00195 -1.10162 D45 0.99511 0.00000 0.00000 -0.00185 -0.00185 0.99326 D46 3.08511 0.00000 0.00000 -0.00178 -0.00178 3.08332 D47 0.55476 0.00002 0.00000 -0.00175 -0.00175 0.55300 D48 0.92596 -0.00035 0.00000 -0.05475 -0.05475 0.87121 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.063249 0.001800 NO RMS Displacement 0.011265 0.001200 NO Predicted change in Energy=-1.162701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273436 -0.192724 1.844804 2 1 0 0.659811 0.336075 2.573948 3 1 0 1.740794 -1.039558 2.344973 4 1 0 2.044838 0.479343 1.479462 5 6 0 0.401793 -0.681535 0.713442 6 1 0 -0.362497 -1.375023 1.078421 7 6 0 -0.379873 0.397826 -0.081862 8 1 0 -0.296277 -0.421743 -1.116194 9 6 0 -1.794225 0.693636 0.349681 10 1 0 -2.095141 1.638501 -0.102299 11 1 0 -1.802793 0.849544 1.433375 12 6 0 -2.784770 -0.403469 -0.028694 13 1 0 -2.512978 -1.365679 0.404069 14 1 0 -3.781684 -0.147390 0.326392 15 1 0 -2.830210 -0.529262 -1.109903 16 8 0 1.194035 -1.336970 -0.258800 17 8 0 0.351780 -1.491961 -1.360220 18 1 0 1.515043 0.760061 -1.479139 19 8 0 0.238817 1.590248 -0.343495 20 8 0 1.580082 1.422198 -0.774666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089870 0.000000 3 H 1.088907 1.764461 0.000000 4 H 1.086374 1.771079 1.774432 0.000000 5 C 1.509529 2.136255 2.140793 2.152677 0.000000 6 H 2.159039 2.491901 2.478008 3.065088 1.094657 7 C 2.606573 2.852732 3.528857 2.885065 1.551944 8 H 3.359160 3.886585 4.063376 3.609737 1.975439 9 C 3.525844 3.331292 4.413786 4.007584 2.616470 10 H 4.300223 4.055660 5.279729 4.580944 3.504666 11 H 3.273955 2.762060 4.117854 3.865674 2.778975 12 C 4.474757 4.380161 5.149722 5.136049 3.283637 13 H 4.217638 4.203681 4.687007 5.033315 3.009926 14 H 5.278434 5.001212 5.947133 5.972496 4.235162 15 H 5.067886 5.147798 5.752447 5.611434 3.713976 16 O 2.395987 3.333007 2.677131 2.654131 1.415096 17 O 3.579056 4.349055 3.982773 3.849191 2.226963 18 H 3.466233 4.163976 4.232425 3.018743 2.850427 19 O 3.006339 3.203382 4.049650 2.796246 2.510911 20 O 3.092512 3.638650 3.977212 2.487181 2.833465 6 7 8 9 10 6 H 0.000000 7 C 2.118856 0.000000 8 H 2.393630 1.322318 0.000000 9 C 2.619209 1.508020 2.374175 0.000000 10 H 3.671169 2.117035 2.916934 1.089774 0.000000 11 H 2.673787 2.127132 3.222741 1.094884 1.751062 12 C 2.834965 2.535435 2.715804 1.525774 2.156536 13 H 2.253754 2.810021 2.848855 2.181821 3.075076 14 H 3.709915 3.469330 3.782114 2.158207 2.493513 15 H 3.404950 2.814341 2.536221 2.167748 2.500957 16 O 2.052413 2.349045 1.947766 3.663783 4.438085 17 O 2.543784 2.395999 1.274713 3.507982 4.167683 18 H 3.824245 2.382079 2.193004 3.781567 3.962420 19 O 3.343090 1.368612 2.220697 2.327588 2.346885 20 O 3.877111 2.317485 2.652825 3.630552 3.742477 11 12 13 14 15 11 H 0.000000 12 C 2.161472 0.000000 13 H 2.543825 1.089497 0.000000 14 H 2.476953 1.088806 1.760647 0.000000 15 H 3.070009 1.089451 1.758505 1.764673 0.000000 16 O 4.077410 4.093319 3.765921 5.149303 4.191815 17 O 4.234265 3.577111 3.366823 4.662408 3.333843 18 H 4.415742 4.684654 4.928508 5.669102 4.547517 19 O 2.806079 3.635394 4.107156 4.430865 3.807707 20 O 4.080100 4.789725 5.090659 5.694248 4.834383 16 17 18 19 20 16 O 0.000000 17 O 1.395185 0.000000 18 H 2.447409 2.537504 0.000000 19 O 3.080295 3.247538 1.899381 0.000000 20 O 2.833400 3.216197 0.968988 1.418852 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298226 -0.191520 1.821809 2 1 0 0.700289 0.350896 2.553978 3 1 0 1.759334 -1.041323 2.322742 4 1 0 2.074759 0.467103 1.443100 5 6 0 0.407159 -0.675922 0.703760 6 1 0 -0.362567 -1.356065 1.082179 7 6 0 -0.368289 0.408733 -0.090427 8 1 0 -0.307789 -0.419108 -1.119768 9 6 0 -1.773427 0.727346 0.354768 10 1 0 -2.066210 1.673169 -0.100538 11 1 0 -1.767609 0.890898 1.437352 12 6 0 -2.783375 -0.358366 -0.004702 13 1 0 -2.520169 -1.321258 0.431836 14 1 0 -3.772557 -0.085866 0.359663 15 1 0 -2.842744 -0.491033 -1.084414 16 8 0 1.179180 -1.349155 -0.272579 17 8 0 0.322490 -1.499982 -1.363392 18 1 0 1.515631 0.734622 -1.511323 19 8 0 0.263983 1.590510 -0.367434 20 8 0 1.597831 1.400669 -0.812351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8345480 1.3300003 1.1768782 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 520.0433885237 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 = 520.0307531175 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001999 0.001172 -0.001403 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812136710 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000029549 0.000008687 -0.000019484 2 1 -0.000019364 -0.000047170 0.000027244 3 1 0.000036774 -0.000004598 -0.000027825 4 1 -0.000043497 0.000026335 0.000011082 5 6 0.000014216 -0.000008686 0.000015322 6 1 -0.000040159 0.000045270 0.000015553 7 6 0.000050272 -0.000029912 0.000017325 8 1 0.000009097 0.000110090 0.000012722 9 6 0.000000418 -0.000004372 0.000004973 10 1 -0.000000753 0.000000246 -0.000004738 11 1 0.000000660 0.000005394 -0.000000348 12 6 0.000002325 -0.000001484 0.000004888 13 1 0.000001261 -0.000004516 0.000003884 14 1 -0.000002860 -0.000000971 0.000001685 15 1 -0.000003097 0.000000071 -0.000003053 16 8 -0.000164923 -0.000153208 -0.000139853 17 8 0.000204226 -0.000032765 0.000155413 18 1 -0.000007853 0.000105464 -0.000158604 19 8 0.000058646 0.000096545 -0.000098064 20 8 -0.000124940 -0.000110419 0.000181877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204226 RMS 0.000069160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324735 RMS 0.000049155 Search for a saddle point. Step number 9 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 3 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08324 0.00026 0.00112 0.00229 0.00591 Eigenvalues --- 0.00853 0.01287 0.01866 0.02482 0.03105 Eigenvalues --- 0.03405 0.03655 0.03783 0.04361 0.04452 Eigenvalues --- 0.04472 0.04557 0.04958 0.06049 0.07101 Eigenvalues --- 0.07201 0.09162 0.10574 0.11195 0.12077 Eigenvalues --- 0.12282 0.13237 0.14348 0.15105 0.15435 Eigenvalues --- 0.16039 0.17066 0.18644 0.19854 0.20867 Eigenvalues --- 0.23545 0.25412 0.27193 0.27672 0.29422 Eigenvalues --- 0.30080 0.30678 0.31839 0.32649 0.32847 Eigenvalues --- 0.32961 0.33018 0.33119 0.33306 0.33496 Eigenvalues --- 0.33754 0.34486 0.44743 0.46551 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73570 0.58938 0.13439 -0.11342 -0.10952 A19 R6 A33 D12 D27 1 0.08438 -0.06738 0.06502 0.05928 0.05636 RFO step: Lambda0=2.223889524D-07 Lambda=-1.93173807D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01946797 RMS(Int)= 0.00040938 Iteration 2 RMS(Cart)= 0.00042418 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00001 0.00000 -0.00010 -0.00010 2.05945 R2 2.05774 0.00000 0.00000 0.00027 0.00027 2.05801 R3 2.05295 -0.00002 0.00000 -0.00023 -0.00023 2.05272 R4 2.85260 0.00000 0.00000 0.00001 0.00001 2.85261 R5 2.06860 0.00000 0.00000 -0.00008 -0.00008 2.06852 R6 2.93275 0.00004 0.00000 -0.00007 -0.00007 2.93268 R7 2.67414 0.00002 0.00000 0.00038 0.00038 2.67452 R8 2.49882 -0.00002 0.00000 0.00032 0.00032 2.49914 R9 2.84975 0.00000 0.00000 -0.00008 -0.00008 2.84966 R10 2.58630 0.00005 0.00000 0.00038 0.00038 2.58669 R11 2.40886 0.00011 0.00000 -0.00122 -0.00122 2.40764 R12 2.05937 0.00000 0.00000 0.00009 0.00009 2.05947 R13 2.06903 0.00000 0.00000 0.00004 0.00004 2.06907 R14 2.88329 0.00000 0.00000 -0.00003 -0.00003 2.88327 R15 2.05885 0.00001 0.00000 -0.00008 -0.00008 2.05877 R16 2.05754 0.00000 0.00000 0.00002 0.00002 2.05756 R17 2.05876 0.00000 0.00000 0.00002 0.00002 2.05878 R18 2.63652 -0.00021 0.00000 -0.00040 -0.00040 2.63612 R19 1.83112 0.00005 0.00000 0.00024 0.00024 1.83137 R20 2.68124 -0.00013 0.00000 -0.00019 -0.00019 2.68105 A1 1.88776 0.00000 0.00000 -0.00064 -0.00064 1.88712 A2 1.90140 0.00001 0.00000 0.00202 0.00202 1.90342 A3 1.91073 -0.00001 0.00000 0.00012 0.00012 1.91085 A4 1.90796 0.00000 0.00000 -0.00117 -0.00116 1.90680 A5 1.91799 0.00000 0.00000 -0.00261 -0.00261 1.91538 A6 1.93723 0.00000 0.00000 0.00224 0.00224 1.93947 A7 1.93736 0.00001 0.00000 -0.00094 -0.00094 1.93642 A8 2.03722 0.00000 0.00000 0.00121 0.00122 2.03844 A9 1.91946 0.00000 0.00000 -0.00079 -0.00079 1.91867 A10 1.83362 -0.00002 0.00000 0.00009 0.00009 1.83371 A11 1.90343 -0.00001 0.00000 0.00028 0.00028 1.90371 A12 1.82557 0.00002 0.00000 0.00022 0.00021 1.82579 A13 1.50870 -0.00003 0.00000 0.00050 0.00049 1.50920 A14 2.05123 -0.00004 0.00000 0.00152 0.00152 2.05275 A15 2.06716 0.00008 0.00000 0.00024 0.00024 2.06740 A16 1.98746 0.00005 0.00000 -0.00074 -0.00074 1.98672 A17 1.94110 0.00000 0.00000 -0.00172 -0.00171 1.93938 A18 1.88365 -0.00005 0.00000 -0.00011 -0.00011 1.88355 A19 2.34935 -0.00003 0.00000 0.00029 0.00028 2.34963 A20 1.88637 -0.00001 0.00000 -0.00072 -0.00072 1.88565 A21 1.89496 0.00000 0.00000 0.00013 0.00013 1.89508 A22 1.97890 0.00001 0.00000 0.00110 0.00110 1.98000 A23 1.85968 0.00000 0.00000 -0.00032 -0.00032 1.85936 A24 1.91912 0.00000 0.00000 -0.00065 -0.00065 1.91846 A25 1.92065 -0.00001 0.00000 0.00038 0.00038 1.92103 A26 1.95474 0.00000 0.00000 0.00068 0.00068 1.95542 A27 1.92242 0.00000 0.00000 -0.00053 -0.00053 1.92189 A28 1.93501 0.00001 0.00000 0.00025 0.00025 1.93526 A29 1.88240 0.00000 0.00000 -0.00036 -0.00036 1.88204 A30 1.87826 0.00000 0.00000 0.00004 0.00004 1.87829 A31 1.88875 0.00000 0.00000 -0.00010 -0.00010 1.88865 A32 1.82954 0.00003 0.00000 0.00049 0.00049 1.83003 A33 1.63335 0.00005 0.00000 0.00014 0.00014 1.63349 A34 1.96301 0.00001 0.00000 -0.00167 -0.00167 1.96134 A35 1.81153 0.00003 0.00000 -0.00065 -0.00065 1.81088 D1 -1.06258 0.00004 0.00000 0.05479 0.05479 -1.00779 D2 1.03745 0.00002 0.00000 0.05505 0.05505 1.09250 D3 3.11261 0.00004 0.00000 0.05557 0.05557 -3.11500 D4 1.00836 0.00003 0.00000 0.05251 0.05251 1.06087 D5 3.10839 0.00001 0.00000 0.05278 0.05278 -3.12202 D6 -1.09963 0.00004 0.00000 0.05329 0.05329 -1.04634 D7 3.12097 0.00004 0.00000 0.05077 0.05077 -3.11145 D8 -1.06218 0.00002 0.00000 0.05104 0.05104 -1.01115 D9 1.01298 0.00005 0.00000 0.05155 0.05155 1.06453 D10 2.63237 -0.00002 0.00000 -0.00321 -0.00321 2.62915 D11 -1.64122 0.00002 0.00000 -0.00352 -0.00352 -1.64474 D12 0.67320 -0.00002 0.00000 -0.00156 -0.00156 0.67164 D13 -1.49645 -0.00002 0.00000 -0.00357 -0.00357 -1.50002 D14 0.51315 0.00001 0.00000 -0.00387 -0.00387 0.50928 D15 2.82756 -0.00002 0.00000 -0.00191 -0.00191 2.82565 D16 0.50723 -0.00003 0.00000 -0.00312 -0.00312 0.50411 D17 2.51683 0.00000 0.00000 -0.00343 -0.00343 2.51340 D18 -1.45194 -0.00003 0.00000 -0.00147 -0.00147 -1.45341 D19 -2.93281 0.00001 0.00000 0.00105 0.00106 -2.93176 D20 1.22209 0.00001 0.00000 0.00254 0.00254 1.22462 D21 -0.73205 0.00002 0.00000 0.00221 0.00221 -0.72984 D22 -0.18603 -0.00002 0.00000 0.00427 0.00427 -0.18176 D23 -2.25618 0.00003 0.00000 0.00247 0.00248 -2.25371 D24 1.89423 0.00006 0.00000 0.00447 0.00447 1.89870 D25 2.86598 0.00003 0.00000 0.01643 0.01643 2.88241 D26 0.85528 0.00003 0.00000 0.01712 0.01712 0.87240 D27 -1.28504 0.00003 0.00000 0.01580 0.01580 -1.26924 D28 -1.69166 -0.00001 0.00000 0.01741 0.01741 -1.67425 D29 2.58082 0.00000 0.00000 0.01810 0.01810 2.59892 D30 0.44050 0.00000 0.00000 0.01678 0.01678 0.45728 D31 0.47245 0.00000 0.00000 0.01461 0.01461 0.48706 D32 -1.53825 0.00000 0.00000 0.01530 0.01530 -1.52295 D33 2.60461 0.00001 0.00000 0.01398 0.01398 2.61859 D34 0.76740 0.00008 0.00000 -0.00047 -0.00048 0.76692 D35 -0.93835 0.00008 0.00000 -0.00017 -0.00017 -0.93852 D36 -3.13017 0.00005 0.00000 0.00200 0.00200 -3.12817 D37 -0.22830 0.00003 0.00000 -0.00330 -0.00330 -0.23160 D38 1.02441 0.00000 0.00000 0.00796 0.00796 1.03237 D39 3.11930 0.00000 0.00000 0.00759 0.00759 3.12689 D40 -1.07383 0.00000 0.00000 0.00727 0.00727 -1.06655 D41 3.13826 0.00000 0.00000 0.00731 0.00731 -3.13762 D42 -1.05004 0.00000 0.00000 0.00694 0.00694 -1.04311 D43 1.04001 0.00000 0.00000 0.00662 0.00662 1.04664 D44 -1.10162 0.00000 0.00000 0.00675 0.00675 -1.09487 D45 0.99326 0.00000 0.00000 0.00638 0.00638 0.99965 D46 3.08332 0.00000 0.00000 0.00607 0.00607 3.08939 D47 0.55300 -0.00004 0.00000 0.00005 0.00005 0.55306 D48 0.87121 0.00032 0.00000 0.00687 0.00687 0.87808 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.096202 0.001800 NO RMS Displacement 0.019471 0.001200 NO Predicted change in Energy=-9.821435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271104 -0.196697 1.845641 2 1 0 0.651269 0.285167 2.601490 3 1 0 1.774972 -1.043164 2.310013 4 1 0 2.014139 0.512191 1.491633 5 6 0 0.398589 -0.681302 0.713135 6 1 0 -0.368369 -1.371894 1.077879 7 6 0 -0.378533 0.400335 -0.083458 8 1 0 -0.293184 -0.417801 -1.118998 9 6 0 -1.794085 0.699324 0.341762 10 1 0 -2.095694 1.636952 -0.124716 11 1 0 -1.804541 0.871704 1.422960 12 6 0 -2.783122 -0.404032 -0.022041 13 1 0 -2.515814 -1.358207 0.430731 14 1 0 -3.781894 -0.139954 0.321814 15 1 0 -2.822074 -0.550389 -1.100922 16 8 0 1.190026 -1.339986 -0.257859 17 8 0 0.350250 -1.490375 -1.361540 18 1 0 1.518080 0.760561 -1.479737 19 8 0 0.243617 1.591545 -0.343464 20 8 0 1.585245 1.418141 -0.771030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089815 0.000000 3 H 1.089050 1.764124 0.000000 4 H 1.086253 1.772213 1.773718 0.000000 5 C 1.509534 2.136304 2.139016 2.154179 0.000000 6 H 2.158337 2.471215 2.494018 3.065504 1.094614 7 C 2.607522 2.877968 3.528452 2.866758 1.551908 8 H 3.359311 3.902331 4.052958 3.606109 1.976031 9 C 3.529857 3.355243 4.432657 3.982436 2.617608 10 H 4.310441 4.099430 5.300281 4.557236 3.506815 11 H 3.283250 2.786389 4.155298 3.836181 2.787376 12 C 4.468554 4.376409 5.159767 5.113159 3.277293 13 H 4.206165 4.176517 4.694870 5.014417 3.005279 14 H 5.278073 5.003058 5.970552 5.948762 4.233513 15 H 5.055832 5.144912 5.745445 5.589220 3.698731 16 O 2.395494 3.332755 2.650326 2.677768 1.415297 17 O 3.578769 4.353019 3.963601 3.862564 2.227378 18 H 3.469219 4.199259 4.204952 3.022714 2.853229 19 O 3.007610 3.247392 4.040752 2.768995 2.511225 20 O 3.090850 3.678292 3.948017 2.474740 2.831706 6 7 8 9 10 6 H 0.000000 7 C 2.118868 0.000000 8 H 2.396293 1.322488 0.000000 9 C 2.620016 1.507977 2.373709 0.000000 10 H 3.671926 2.116499 2.908548 1.089824 0.000000 11 H 2.686151 2.127201 3.226233 1.094903 1.750907 12 C 2.824468 2.536302 2.720901 1.525759 2.156087 13 H 2.242880 2.815107 2.868120 2.182256 3.075060 14 H 3.706949 3.469730 3.784738 2.157816 2.489990 15 H 3.382708 2.812473 2.532428 2.167921 2.503011 16 O 2.052756 2.349363 1.947280 3.663775 4.435746 17 O 2.545824 2.395705 1.274068 3.506308 4.158431 18 H 3.827199 2.382541 2.190740 3.780482 3.957715 19 O 3.343159 1.368815 2.219702 2.327621 2.349955 20 O 3.875483 2.316270 2.649576 3.629721 3.743650 11 12 13 14 15 11 H 0.000000 12 C 2.161747 0.000000 13 H 2.542229 1.089452 0.000000 14 H 2.479092 1.088815 1.760387 0.000000 15 H 3.070456 1.089459 1.758500 1.764621 0.000000 16 O 4.084624 4.088707 3.769315 5.147435 4.175065 17 O 4.239809 3.576649 3.382902 4.661752 3.318905 18 H 4.413368 4.688442 4.940786 5.669765 4.549618 19 O 2.798817 3.639613 4.112769 4.432315 3.815768 20 O 4.074658 4.792069 5.096177 5.694571 4.838222 16 17 18 19 20 16 O 0.000000 17 O 1.394975 0.000000 18 H 2.452122 2.538604 0.000000 19 O 3.081703 3.247473 1.898923 0.000000 20 O 2.833162 3.214557 0.969117 1.418749 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294188 -0.204408 1.822545 2 1 0 0.689030 0.287413 2.583855 3 1 0 1.791149 -1.056892 2.283339 4 1 0 2.043198 0.493459 1.459349 5 6 0 0.403234 -0.679022 0.700210 6 1 0 -0.369330 -1.358243 1.074353 7 6 0 -0.367172 0.411766 -0.090406 8 1 0 -0.304000 -0.409422 -1.125121 9 6 0 -1.773921 0.731121 0.348985 10 1 0 -2.067416 1.671954 -0.116215 11 1 0 -1.770659 0.905665 1.429881 12 6 0 -2.781873 -0.359122 -0.002218 13 1 0 -2.523047 -1.316051 0.449668 14 1 0 -3.773240 -0.080597 0.351525 15 1 0 -2.834153 -0.506958 -1.080333 16 8 0 1.175268 -1.350425 -0.277668 17 8 0 0.321969 -1.491255 -1.372202 18 1 0 1.519496 0.743074 -1.507169 19 8 0 0.268622 1.593758 -0.359319 20 8 0 1.603169 1.400995 -0.800538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8343777 1.3306891 1.1769703 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 520.0593252330 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 = 520.0467059463 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002574 0.000579 0.000571 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812132583 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000018209 -0.000010175 0.000029134 2 1 0.000017905 0.000085085 -0.000043339 3 1 -0.000065207 -0.000001114 0.000054605 4 1 0.000048638 -0.000069303 -0.000000274 5 6 -0.000007709 -0.000007794 0.000028322 6 1 0.000055944 -0.000077330 -0.000050673 7 6 -0.000048842 0.000066986 -0.000008216 8 1 -0.000107718 -0.000070377 0.000049693 9 6 0.000012514 0.000039097 0.000009753 10 1 0.000018576 0.000009566 0.000013779 11 1 -0.000006689 -0.000029952 0.000001449 12 6 -0.000005770 0.000011381 -0.000021777 13 1 0.000002738 0.000001910 -0.000002333 14 1 0.000005220 -0.000005118 0.000008893 15 1 -0.000006732 0.000004284 0.000003744 16 8 -0.000061014 -0.000051263 -0.000040731 17 8 0.000132633 0.000045254 0.000052437 18 1 0.000062772 0.000181354 -0.000062905 19 8 0.000061397 -0.000071216 0.000018241 20 8 -0.000090447 -0.000051275 -0.000039800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181354 RMS 0.000051746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490704 RMS 0.000071607 Search for a saddle point. Step number 10 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 3 4 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08342 0.00085 0.00166 0.00229 0.00572 Eigenvalues --- 0.00763 0.01267 0.01869 0.02496 0.03113 Eigenvalues --- 0.03404 0.03649 0.03785 0.04361 0.04452 Eigenvalues --- 0.04473 0.04557 0.04957 0.06055 0.07101 Eigenvalues --- 0.07200 0.09157 0.10580 0.11196 0.12077 Eigenvalues --- 0.12284 0.13240 0.14349 0.15107 0.15436 Eigenvalues --- 0.16039 0.17082 0.18642 0.19852 0.20855 Eigenvalues --- 0.23542 0.25413 0.27194 0.27677 0.29426 Eigenvalues --- 0.30084 0.30675 0.31841 0.32667 0.32851 Eigenvalues --- 0.32963 0.33018 0.33121 0.33308 0.33497 Eigenvalues --- 0.33755 0.34487 0.44830 0.46642 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73581 0.58865 0.13501 -0.11717 -0.10910 A19 R6 A33 D12 D27 1 0.08440 -0.06760 0.06417 0.05986 0.05539 RFO step: Lambda0=5.233711508D-08 Lambda=-2.93515112D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01454759 RMS(Int)= 0.00021842 Iteration 2 RMS(Cart)= 0.00022288 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00000 0.00000 0.00009 0.00009 2.05955 R2 2.05801 -0.00001 0.00000 -0.00016 -0.00016 2.05784 R3 2.05272 -0.00001 0.00000 0.00006 0.00006 2.05278 R4 2.85261 0.00003 0.00000 -0.00004 -0.00004 2.85257 R5 2.06852 -0.00001 0.00000 0.00015 0.00015 2.06867 R6 2.93268 0.00006 0.00000 0.00015 0.00015 2.93283 R7 2.67452 -0.00002 0.00000 -0.00054 -0.00054 2.67398 R8 2.49914 0.00001 0.00000 0.00219 0.00219 2.50133 R9 2.84966 -0.00001 0.00000 0.00005 0.00005 2.84971 R10 2.58669 0.00008 0.00000 0.00037 0.00037 2.58705 R11 2.40764 0.00006 0.00000 -0.00221 -0.00221 2.40543 R12 2.05947 0.00000 0.00000 -0.00004 -0.00004 2.05943 R13 2.06907 0.00000 0.00000 0.00001 0.00001 2.06907 R14 2.88327 0.00000 0.00000 0.00003 0.00003 2.88330 R15 2.05877 0.00000 0.00000 0.00005 0.00005 2.05882 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05878 0.00000 0.00000 -0.00001 -0.00001 2.05877 R18 2.63612 -0.00008 0.00000 -0.00109 -0.00109 2.63503 R19 1.83137 -0.00008 0.00000 -0.00033 -0.00033 1.83103 R20 2.68105 -0.00001 0.00000 -0.00055 -0.00055 2.68050 A1 1.88712 0.00000 0.00000 0.00039 0.00039 1.88751 A2 1.90342 -0.00001 0.00000 -0.00120 -0.00121 1.90222 A3 1.91085 0.00001 0.00000 -0.00003 -0.00003 1.91081 A4 1.90680 -0.00001 0.00000 0.00067 0.00067 1.90747 A5 1.91538 0.00001 0.00000 0.00163 0.00163 1.91700 A6 1.93947 0.00001 0.00000 -0.00142 -0.00142 1.93805 A7 1.93642 0.00002 0.00000 0.00034 0.00034 1.93676 A8 2.03844 -0.00003 0.00000 -0.00061 -0.00061 2.03783 A9 1.91867 0.00001 0.00000 0.00057 0.00057 1.91924 A10 1.83371 -0.00002 0.00000 -0.00079 -0.00079 1.83292 A11 1.90371 -0.00002 0.00000 -0.00024 -0.00024 1.90347 A12 1.82579 0.00004 0.00000 0.00070 0.00070 1.82648 A13 1.50920 -0.00003 0.00000 -0.00108 -0.00108 1.50812 A14 2.05275 -0.00006 0.00000 -0.00148 -0.00148 2.05127 A15 2.06740 0.00013 0.00000 0.00057 0.00057 2.06797 A16 1.98672 0.00003 0.00000 0.00063 0.00063 1.98735 A17 1.93938 0.00006 0.00000 0.00206 0.00206 1.94144 A18 1.88355 -0.00010 0.00000 -0.00036 -0.00036 1.88318 A19 2.34963 -0.00004 0.00000 0.00031 0.00031 2.34995 A20 1.88565 -0.00001 0.00000 0.00054 0.00054 1.88619 A21 1.89508 -0.00001 0.00000 -0.00016 -0.00016 1.89492 A22 1.98000 0.00002 0.00000 -0.00050 -0.00050 1.97950 A23 1.85936 0.00001 0.00000 0.00015 0.00015 1.85951 A24 1.91846 0.00000 0.00000 0.00043 0.00043 1.91889 A25 1.92103 -0.00001 0.00000 -0.00041 -0.00041 1.92062 A26 1.95542 -0.00001 0.00000 -0.00048 -0.00048 1.95495 A27 1.92189 0.00000 0.00000 0.00034 0.00034 1.92223 A28 1.93526 0.00001 0.00000 -0.00010 -0.00010 1.93516 A29 1.88204 0.00000 0.00000 0.00024 0.00024 1.88228 A30 1.87829 0.00000 0.00000 -0.00008 -0.00008 1.87822 A31 1.88865 0.00000 0.00000 0.00009 0.00009 1.88874 A32 1.83003 -0.00002 0.00000 -0.00017 -0.00017 1.82986 A33 1.63349 0.00006 0.00000 0.00050 0.00050 1.63399 A34 1.96134 0.00049 0.00000 -0.00077 -0.00077 1.96057 A35 1.81088 0.00014 0.00000 -0.00104 -0.00104 1.80983 D1 -1.00779 -0.00006 0.00000 -0.03518 -0.03518 -1.04297 D2 1.09250 -0.00008 0.00000 -0.03641 -0.03641 1.05609 D3 -3.11500 -0.00005 0.00000 -0.03547 -0.03547 3.13271 D4 1.06087 -0.00005 0.00000 -0.03375 -0.03375 1.02712 D5 -3.12202 -0.00008 0.00000 -0.03499 -0.03499 3.12618 D6 -1.04634 -0.00004 0.00000 -0.03405 -0.03405 -1.08039 D7 -3.11145 -0.00005 0.00000 -0.03275 -0.03275 3.13899 D8 -1.01115 -0.00007 0.00000 -0.03398 -0.03399 -1.04513 D9 1.06453 -0.00004 0.00000 -0.03304 -0.03305 1.03149 D10 2.62915 0.00004 0.00000 0.00020 0.00020 2.62936 D11 -1.64474 0.00005 0.00000 0.00007 0.00007 -1.64467 D12 0.67164 -0.00003 0.00000 -0.00165 -0.00165 0.66999 D13 -1.50002 0.00003 0.00000 -0.00037 -0.00037 -1.50039 D14 0.50928 0.00004 0.00000 -0.00051 -0.00051 0.50877 D15 2.82565 -0.00004 0.00000 -0.00222 -0.00222 2.82343 D16 0.50411 0.00002 0.00000 -0.00068 -0.00068 0.50343 D17 2.51340 0.00003 0.00000 -0.00081 -0.00081 2.51259 D18 -1.45341 -0.00005 0.00000 -0.00252 -0.00252 -1.45593 D19 -2.93176 0.00002 0.00000 0.00018 0.00018 -2.93157 D20 1.22462 0.00001 0.00000 -0.00044 -0.00044 1.22418 D21 -0.72984 0.00002 0.00000 0.00023 0.00023 -0.72961 D22 -0.18176 -0.00006 0.00000 0.00103 0.00103 -0.18073 D23 -2.25371 0.00001 0.00000 0.00307 0.00307 -2.25064 D24 1.89870 0.00008 0.00000 0.00151 0.00151 1.90021 D25 2.88241 0.00001 0.00000 -0.01058 -0.01058 2.87183 D26 0.87240 0.00001 0.00000 -0.01096 -0.01095 0.86145 D27 -1.26924 0.00002 0.00000 -0.00998 -0.00998 -1.27922 D28 -1.67425 -0.00004 0.00000 -0.01233 -0.01233 -1.68658 D29 2.59892 -0.00004 0.00000 -0.01271 -0.01271 2.58622 D30 0.45728 -0.00003 0.00000 -0.01173 -0.01173 0.44555 D31 0.48706 -0.00002 0.00000 -0.00951 -0.00951 0.47755 D32 -1.52295 -0.00002 0.00000 -0.00989 -0.00989 -1.53284 D33 2.61859 -0.00001 0.00000 -0.00891 -0.00891 2.60968 D34 0.76692 0.00015 0.00000 0.00151 0.00151 0.76844 D35 -0.93852 0.00009 0.00000 0.00134 0.00134 -0.93718 D36 -3.12817 0.00008 0.00000 -0.00059 -0.00059 -3.12876 D37 -0.23160 0.00008 0.00000 -0.00086 -0.00086 -0.23245 D38 1.03237 0.00000 0.00000 -0.00528 -0.00528 1.02710 D39 3.12689 -0.00001 0.00000 -0.00505 -0.00505 3.12184 D40 -1.06655 0.00000 0.00000 -0.00478 -0.00478 -1.07133 D41 -3.13762 0.00000 0.00000 -0.00462 -0.00462 3.14095 D42 -1.04311 -0.00001 0.00000 -0.00439 -0.00439 -1.04749 D43 1.04664 0.00000 0.00000 -0.00412 -0.00412 1.04251 D44 -1.09487 0.00000 0.00000 -0.00442 -0.00442 -1.09929 D45 0.99965 -0.00001 0.00000 -0.00419 -0.00419 0.99545 D46 3.08939 0.00000 0.00000 -0.00392 -0.00392 3.08546 D47 0.55306 -0.00004 0.00000 0.00010 0.00010 0.55316 D48 0.87808 0.00030 0.00000 0.03152 0.03152 0.90960 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.064944 0.001800 NO RMS Displacement 0.014545 0.001200 NO Predicted change in Energy=-1.484232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273055 -0.195528 1.846722 2 1 0 0.658207 0.319534 2.584609 3 1 0 1.751202 -1.042933 2.335723 4 1 0 2.036337 0.487095 1.484175 5 6 0 0.400039 -0.682565 0.715673 6 1 0 -0.367008 -1.372374 1.081946 7 6 0 -0.378316 0.397941 -0.081404 8 1 0 -0.292929 -0.422999 -1.116201 9 6 0 -1.793462 0.695261 0.346426 10 1 0 -2.093992 1.637642 -0.111031 11 1 0 -1.803682 0.857125 1.429254 12 6 0 -2.783549 -0.403821 -0.027395 13 1 0 -2.513982 -1.363224 0.412886 14 1 0 -3.781323 -0.144478 0.322899 15 1 0 -2.825874 -0.537170 -1.107828 16 8 0 1.190256 -1.343127 -0.254623 17 8 0 0.349601 -1.495189 -1.356677 18 1 0 1.510845 0.782572 -1.498940 19 8 0 0.241796 1.590331 -0.341900 20 8 0 1.582763 1.418027 -0.771018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 H 1.088963 1.764341 0.000000 4 H 1.086284 1.771517 1.774097 0.000000 5 C 1.509514 2.136299 2.140109 2.153176 0.000000 6 H 2.158624 2.484274 2.483405 3.065205 1.094694 7 C 2.607087 2.861495 3.528947 2.879155 1.551986 8 H 3.359012 3.892559 4.059381 3.607729 1.975688 9 C 3.528161 3.340856 4.420777 4.000646 2.616524 10 H 4.304685 4.071669 5.287495 4.574719 3.505280 11 H 3.278515 2.772137 4.131477 3.858196 2.781407 12 C 4.473448 4.380810 5.153325 5.129315 3.281019 13 H 4.214386 4.196527 4.689529 5.027598 3.007740 14 H 5.279335 5.004006 5.955461 5.965955 4.234100 15 H 5.064317 5.148481 5.750084 5.604346 3.708479 16 O 2.395723 3.332980 2.667333 2.662514 1.415012 17 O 3.578219 4.349964 3.975278 3.852917 2.226552 18 H 3.493806 4.197234 4.253808 3.043424 2.878372 19 O 3.007133 3.217573 4.047474 2.787841 2.511882 20 O 3.090638 3.649894 3.966930 2.481584 2.832238 6 7 8 9 10 6 H 0.000000 7 C 2.118379 0.000000 8 H 2.395549 1.323647 0.000000 9 C 2.617418 1.508004 2.375160 0.000000 10 H 3.669587 2.116903 2.915550 1.089801 0.000000 11 H 2.674943 2.127111 3.224970 1.094907 1.750990 12 C 2.829912 2.535919 2.718282 1.525777 2.156399 13 H 2.248827 2.811956 2.855732 2.181955 3.075074 14 H 3.706944 3.469602 3.783844 2.158079 2.492255 15 H 3.396866 2.813987 2.535530 2.167860 2.501812 16 O 2.052399 2.349839 1.946482 3.663176 4.437554 17 O 2.544699 2.395856 1.272896 3.505902 4.163821 18 H 3.851117 2.392965 2.203064 3.785689 3.956297 19 O 3.342993 1.369010 2.222379 2.327492 2.347646 20 O 3.875748 2.315594 2.650802 3.629046 3.741970 11 12 13 14 15 11 H 0.000000 12 C 2.161470 0.000000 13 H 2.543124 1.089481 0.000000 14 H 2.477559 1.088814 1.760566 0.000000 15 H 3.070134 1.089454 1.758469 1.764673 0.000000 16 O 4.079241 4.089628 3.763954 5.146541 4.184116 17 O 4.234550 3.574172 3.368809 4.659391 3.326164 18 H 4.423343 4.691993 4.945579 5.673232 4.549925 19 O 2.803311 3.637069 4.109440 4.431366 3.810972 20 O 4.077231 4.789237 5.091200 5.693110 4.834493 16 17 18 19 20 16 O 0.000000 17 O 1.394399 0.000000 18 H 2.483888 2.560648 0.000000 19 O 3.084212 3.249896 1.897815 0.000000 20 O 2.836318 3.217222 0.968941 1.418459 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299928 -0.202273 1.819751 2 1 0 0.701604 0.322729 2.564187 3 1 0 1.772209 -1.055405 2.304476 4 1 0 2.068124 0.468898 1.446364 5 6 0 0.406143 -0.679088 0.700631 6 1 0 -0.365872 -1.357385 1.077806 7 6 0 -0.366866 0.410769 -0.088881 8 1 0 -0.305897 -0.413194 -1.123003 9 6 0 -1.772264 0.728714 0.355914 10 1 0 -2.065235 1.674377 -0.099670 11 1 0 -1.766717 0.892700 1.438457 12 6 0 -2.782240 -0.357047 -0.003347 13 1 0 -2.520679 -1.319327 0.435481 14 1 0 -3.771838 -0.083076 0.358804 15 1 0 -2.839892 -0.491778 -1.082900 16 8 0 1.174870 -1.352465 -0.278082 17 8 0 0.318496 -1.494740 -1.369287 18 1 0 1.509686 0.766227 -1.530575 19 8 0 0.266601 1.593853 -0.359473 20 8 0 1.599570 1.401950 -0.804887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8329488 1.3310440 1.1765637 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9930779578 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9804432728 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 -0.000915 0.000004 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812146758 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002818 0.000001504 -0.000003456 2 1 -0.000000876 -0.000001580 0.000000264 3 1 -0.000001840 -0.000002884 0.000000376 4 1 0.000003908 -0.000000222 -0.000006094 5 6 0.000004852 0.000011991 -0.000010333 6 1 0.000002903 -0.000002866 0.000004790 7 6 -0.000004375 -0.000023013 -0.000012065 8 1 -0.000006677 -0.000008653 0.000016803 9 6 -0.000001935 -0.000001663 -0.000004072 10 1 0.000000691 0.000001934 0.000001928 11 1 -0.000002414 0.000000055 0.000002249 12 6 -0.000000547 -0.000000510 -0.000001111 13 1 0.000000855 -0.000000861 -0.000004220 14 1 -0.000000497 -0.000000960 0.000002485 15 1 -0.000002029 0.000003506 -0.000001147 16 8 0.000054958 0.000047653 0.000037334 17 8 -0.000047733 0.000000755 -0.000063201 18 1 -0.000022241 -0.000078803 0.000047968 19 8 -0.000027044 0.000020144 0.000022295 20 8 0.000052857 0.000034471 -0.000030793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078803 RMS 0.000022404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176436 RMS 0.000028500 Search for a saddle point. Step number 11 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08349 0.00073 0.00145 0.00225 0.00507 Eigenvalues --- 0.00861 0.01326 0.01902 0.02490 0.03107 Eigenvalues --- 0.03405 0.03653 0.03783 0.04361 0.04452 Eigenvalues --- 0.04472 0.04557 0.04960 0.06055 0.07101 Eigenvalues --- 0.07201 0.09164 0.10582 0.11208 0.12077 Eigenvalues --- 0.12284 0.13237 0.14349 0.15105 0.15437 Eigenvalues --- 0.16039 0.17071 0.18637 0.19860 0.20890 Eigenvalues --- 0.23564 0.25437 0.27197 0.27677 0.29428 Eigenvalues --- 0.30086 0.30697 0.31847 0.32653 0.32851 Eigenvalues --- 0.32963 0.33018 0.33120 0.33307 0.33497 Eigenvalues --- 0.33754 0.34487 0.44690 0.46526 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73560 0.58935 0.13434 -0.11408 -0.10921 A19 R6 A33 D12 D27 1 0.08477 -0.06724 0.06504 0.05806 0.05628 RFO step: Lambda0=7.476917023D-09 Lambda=-2.28178927D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340413 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 0.00000 0.00000 2.05955 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05278 0.00000 0.00000 0.00001 0.00001 2.05279 R4 2.85257 -0.00001 0.00000 0.00002 0.00002 2.85259 R5 2.06867 0.00000 0.00000 0.00002 0.00002 2.06869 R6 2.93283 -0.00002 0.00000 -0.00007 -0.00007 2.93276 R7 2.67398 0.00000 0.00000 0.00011 0.00011 2.67410 R8 2.50133 -0.00001 0.00000 -0.00079 -0.00079 2.50054 R9 2.84971 0.00000 0.00000 0.00000 0.00000 2.84972 R10 2.58705 -0.00003 0.00000 -0.00016 -0.00016 2.58689 R11 2.40543 -0.00002 0.00000 0.00099 0.00099 2.40641 R12 2.05943 0.00000 0.00000 -0.00001 -0.00001 2.05942 R13 2.06907 0.00000 0.00000 -0.00002 -0.00002 2.06906 R14 2.88330 0.00000 0.00000 0.00003 0.00003 2.88334 R15 2.05882 0.00000 0.00000 0.00003 0.00003 2.05885 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05877 0.00000 0.00000 0.00001 0.00001 2.05878 R18 2.63503 0.00006 0.00000 0.00041 0.00041 2.63544 R19 1.83103 0.00002 0.00000 0.00014 0.00014 1.83118 R20 2.68050 0.00003 0.00000 0.00015 0.00015 2.68065 A1 1.88751 0.00000 0.00000 0.00000 0.00000 1.88751 A2 1.90222 0.00000 0.00000 -0.00004 -0.00004 1.90218 A3 1.91081 0.00000 0.00000 -0.00002 -0.00002 1.91079 A4 1.90747 0.00000 0.00000 0.00007 0.00007 1.90754 A5 1.91700 0.00000 0.00000 0.00004 0.00004 1.91704 A6 1.93805 0.00000 0.00000 -0.00004 -0.00004 1.93801 A7 1.93676 -0.00001 0.00000 0.00006 0.00006 1.93682 A8 2.03783 0.00000 0.00000 0.00004 0.00004 2.03787 A9 1.91924 0.00000 0.00000 -0.00004 -0.00004 1.91920 A10 1.83292 0.00001 0.00000 0.00009 0.00009 1.83301 A11 1.90347 0.00001 0.00000 0.00005 0.00005 1.90352 A12 1.82648 -0.00001 0.00000 -0.00020 -0.00020 1.82628 A13 1.50812 0.00001 0.00000 0.00019 0.00019 1.50831 A14 2.05127 0.00003 0.00000 -0.00007 -0.00007 2.05120 A15 2.06797 -0.00006 0.00000 -0.00010 -0.00010 2.06787 A16 1.98735 -0.00002 0.00000 0.00003 0.00003 1.98738 A17 1.94144 -0.00002 0.00000 -0.00064 -0.00064 1.94080 A18 1.88318 0.00004 0.00000 0.00044 0.00044 1.88362 A19 2.34995 0.00002 0.00000 -0.00006 -0.00006 2.34988 A20 1.88619 0.00000 0.00000 0.00016 0.00016 1.88634 A21 1.89492 0.00000 0.00000 0.00002 0.00002 1.89494 A22 1.97950 0.00000 0.00000 -0.00032 -0.00032 1.97918 A23 1.85951 0.00000 0.00000 0.00007 0.00007 1.85958 A24 1.91889 0.00000 0.00000 0.00012 0.00012 1.91901 A25 1.92062 0.00000 0.00000 -0.00001 -0.00001 1.92061 A26 1.95495 0.00000 0.00000 -0.00014 -0.00014 1.95480 A27 1.92223 0.00000 0.00000 0.00014 0.00014 1.92237 A28 1.93516 0.00000 0.00000 -0.00011 -0.00011 1.93505 A29 1.88228 0.00000 0.00000 0.00010 0.00010 1.88239 A30 1.87822 0.00000 0.00000 0.00000 0.00000 1.87821 A31 1.88874 0.00000 0.00000 0.00001 0.00001 1.88875 A32 1.82986 0.00000 0.00000 -0.00003 -0.00003 1.82983 A33 1.63399 -0.00003 0.00000 -0.00022 -0.00022 1.63377 A34 1.96057 -0.00018 0.00000 0.00024 0.00024 1.96081 A35 1.80983 -0.00006 0.00000 0.00035 0.00035 1.81019 D1 -1.04297 0.00000 0.00000 -0.00138 -0.00138 -1.04435 D2 1.05609 0.00001 0.00000 -0.00118 -0.00118 1.05491 D3 3.13271 -0.00001 0.00000 -0.00145 -0.00145 3.13126 D4 1.02712 0.00000 0.00000 -0.00137 -0.00137 1.02575 D5 3.12618 0.00001 0.00000 -0.00117 -0.00117 3.12501 D6 -1.08039 -0.00001 0.00000 -0.00144 -0.00144 -1.08183 D7 3.13899 0.00000 0.00000 -0.00129 -0.00129 3.13770 D8 -1.04513 0.00001 0.00000 -0.00109 -0.00109 -1.04622 D9 1.03149 -0.00001 0.00000 -0.00136 -0.00136 1.03013 D10 2.62936 -0.00001 0.00000 0.00063 0.00063 2.62999 D11 -1.64467 -0.00001 0.00000 0.00075 0.00075 -1.64391 D12 0.66999 0.00002 0.00000 0.00128 0.00128 0.67127 D13 -1.50039 0.00000 0.00000 0.00080 0.00080 -1.49959 D14 0.50877 -0.00001 0.00000 0.00093 0.00093 0.50970 D15 2.82343 0.00002 0.00000 0.00145 0.00145 2.82488 D16 0.50343 0.00000 0.00000 0.00081 0.00081 0.50424 D17 2.51259 0.00000 0.00000 0.00093 0.00093 2.51353 D18 -1.45593 0.00003 0.00000 0.00145 0.00145 -1.45448 D19 -2.93157 0.00000 0.00000 -0.00034 -0.00034 -2.93191 D20 1.22418 0.00000 0.00000 -0.00042 -0.00042 1.22376 D21 -0.72961 -0.00001 0.00000 -0.00044 -0.00044 -0.73005 D22 -0.18073 0.00001 0.00000 -0.00123 -0.00123 -0.18197 D23 -2.25064 -0.00002 0.00000 -0.00125 -0.00125 -2.25189 D24 1.90021 -0.00004 0.00000 -0.00136 -0.00136 1.89886 D25 2.87183 -0.00002 0.00000 -0.00411 -0.00411 2.86773 D26 0.86145 -0.00002 0.00000 -0.00428 -0.00428 0.85717 D27 -1.27922 -0.00002 0.00000 -0.00406 -0.00406 -1.28327 D28 -1.68658 0.00001 0.00000 -0.00389 -0.00389 -1.69047 D29 2.58622 0.00001 0.00000 -0.00406 -0.00406 2.58216 D30 0.44555 0.00000 0.00000 -0.00384 -0.00384 0.44171 D31 0.47755 0.00000 0.00000 -0.00437 -0.00437 0.47317 D32 -1.53284 0.00000 0.00000 -0.00454 -0.00454 -1.53738 D33 2.60968 0.00000 0.00000 -0.00432 -0.00432 2.60536 D34 0.76844 -0.00005 0.00000 -0.00103 -0.00103 0.76741 D35 -0.93718 -0.00003 0.00000 -0.00083 -0.00083 -0.93801 D36 -3.12876 -0.00002 0.00000 -0.00074 -0.00074 -3.12950 D37 -0.23245 -0.00002 0.00000 0.00104 0.00104 -0.23142 D38 1.02710 0.00000 0.00000 -0.00302 -0.00302 1.02408 D39 3.12184 0.00000 0.00000 -0.00289 -0.00289 3.11895 D40 -1.07133 0.00000 0.00000 -0.00285 -0.00285 -1.07418 D41 3.14095 0.00000 0.00000 -0.00295 -0.00295 3.13799 D42 -1.04749 0.00000 0.00000 -0.00282 -0.00282 -1.05032 D43 1.04251 0.00000 0.00000 -0.00278 -0.00278 1.03973 D44 -1.09929 0.00000 0.00000 -0.00281 -0.00281 -1.10210 D45 0.99545 0.00000 0.00000 -0.00268 -0.00268 0.99278 D46 3.08546 0.00000 0.00000 -0.00264 -0.00264 3.08282 D47 0.55316 0.00001 0.00000 -0.00016 -0.00016 0.55300 D48 0.90960 -0.00016 0.00000 -0.01153 -0.01153 0.89807 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.017900 0.001800 NO RMS Displacement 0.003403 0.001200 NO Predicted change in Energy=-1.137155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273837 -0.193711 1.846415 2 1 0 0.659032 0.322098 2.583819 3 1 0 1.752002 -1.040630 2.336240 4 1 0 2.037060 0.488594 1.483127 5 6 0 0.400734 -0.681823 0.715884 6 1 0 -0.365474 -1.372339 1.082612 7 6 0 -0.378884 0.397718 -0.081190 8 1 0 -0.294106 -0.423417 -1.115345 9 6 0 -1.793756 0.694589 0.347863 10 1 0 -2.093922 1.638591 -0.106466 11 1 0 -1.803706 0.852854 1.431217 12 6 0 -2.784260 -0.402970 -0.029389 13 1 0 -2.513206 -1.364463 0.405423 14 1 0 -3.781429 -0.145897 0.324290 15 1 0 -2.828746 -0.530817 -1.110403 16 8 0 1.191209 -1.341716 -0.254746 17 8 0 0.349870 -1.495241 -1.356349 18 1 0 1.511362 0.773099 -1.493102 19 8 0 0.240699 1.589870 -0.343577 20 8 0 1.581664 1.417728 -0.773028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089867 0.000000 3 H 1.088964 1.764343 0.000000 4 H 1.086291 1.771498 1.774143 0.000000 5 C 1.509524 2.136295 2.140145 2.153160 0.000000 6 H 2.158681 2.484825 2.483007 3.065233 1.094704 7 C 2.607094 2.860989 3.528950 2.879606 1.551948 8 H 3.359052 3.892053 4.059674 3.608068 1.975595 9 C 3.527728 3.339823 4.420071 4.000801 2.616436 10 H 4.302659 4.068113 5.285468 4.573217 3.504839 11 H 3.277035 2.770428 4.128851 3.858350 2.779657 12 C 4.475554 4.383017 5.155627 5.131054 3.282892 13 H 4.217679 4.201546 4.693072 5.029929 3.008892 14 H 5.279665 5.004216 5.955447 5.966598 4.234507 15 H 5.068294 5.151634 5.755216 5.607287 3.713175 16 O 2.395750 3.333008 2.668024 2.661898 1.415072 17 O 3.578462 4.350083 3.975910 3.852899 2.226743 18 H 3.484754 4.189410 4.243982 3.035661 2.868782 19 O 3.007424 3.217436 4.047837 2.788650 2.511704 20 O 3.090789 3.649669 3.967378 2.482118 2.831885 6 7 8 9 10 6 H 0.000000 7 C 2.118423 0.000000 8 H 2.395111 1.323226 0.000000 9 C 2.617640 1.508005 2.374839 0.000000 10 H 3.669760 2.117016 2.917027 1.089796 0.000000 11 H 2.672363 2.127120 3.223777 1.094899 1.751022 12 C 2.833151 2.535669 2.716723 1.525796 2.156497 13 H 2.251977 2.810232 2.850036 2.181884 3.075088 14 H 3.707824 3.469473 3.782986 2.158197 2.493518 15 H 3.403701 2.814832 2.536918 2.167802 2.500838 16 O 2.052492 2.349669 1.946809 3.663289 4.438051 17 O 2.544671 2.395915 1.273419 3.506398 4.165961 18 H 3.841838 2.389024 2.198651 3.784061 3.958523 19 O 3.343074 1.368925 2.221479 2.327794 2.347136 20 O 3.875464 2.315774 2.650568 3.629433 3.742060 11 12 13 14 15 11 H 0.000000 12 C 2.161469 0.000000 13 H 2.544040 1.089496 0.000000 14 H 2.476728 1.088816 1.760646 0.000000 15 H 3.070031 1.089457 1.758482 1.764686 0.000000 16 O 4.077760 4.091012 3.762849 5.147076 4.189241 17 O 4.233434 3.574444 3.364246 4.659711 3.330796 18 H 4.421275 4.688066 4.936671 5.671076 4.547877 19 O 2.805829 3.636001 4.107685 4.431303 3.808783 20 O 4.079033 4.788448 5.088939 5.693136 4.833463 16 17 18 19 20 16 O 0.000000 17 O 1.394615 0.000000 18 H 2.471531 2.552084 0.000000 19 O 3.083108 3.248928 1.898185 0.000000 20 O 2.834714 3.216048 0.969017 1.418537 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301508 -0.197620 1.819648 2 1 0 0.703176 0.328770 2.563101 3 1 0 1.774439 -1.049375 2.306159 4 1 0 2.069150 0.473161 1.444408 5 6 0 0.407540 -0.677451 0.701952 6 1 0 -0.363154 -1.356392 1.080696 7 6 0 -0.367584 0.410009 -0.088716 8 1 0 -0.307092 -0.415452 -1.121132 9 6 0 -1.772732 0.727321 0.357323 10 1 0 -2.065933 1.673856 -0.096283 11 1 0 -1.766710 0.889120 1.440185 12 6 0 -2.782669 -0.357938 -0.003638 13 1 0 -2.519060 -1.321630 0.430881 14 1 0 -3.771686 -0.086301 0.361849 15 1 0 -2.842678 -0.488579 -1.083568 16 8 0 1.176590 -1.351020 -0.276463 17 8 0 0.319257 -1.496634 -1.366751 18 1 0 1.509358 0.755363 -1.525817 19 8 0 0.264600 1.592847 -0.362930 20 8 0 1.597530 1.401249 -0.808843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8337649 1.3305932 1.1767468 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 520.0180539672 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 = 520.0054206562 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000813 -0.000217 -0.000384 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812146960 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000009223 -0.000002231 0.000001817 2 1 -0.000000549 -0.000004185 -0.000000006 3 1 0.000000961 0.000000044 -0.000003300 4 1 -0.000001587 0.000003512 -0.000004502 5 6 0.000010494 -0.000015037 -0.000004177 6 1 -0.000003722 0.000001469 -0.000001957 7 6 -0.000009650 0.000015498 -0.000016921 8 1 -0.000022314 -0.000014836 0.000006291 9 6 -0.000001164 0.000008824 0.000001952 10 1 -0.000002189 -0.000002728 0.000000389 11 1 0.000002860 -0.000000237 -0.000001455 12 6 0.000001750 -0.000000352 0.000003940 13 1 0.000000905 0.000001105 0.000000365 14 1 0.000000932 0.000000682 -0.000002029 15 1 0.000002318 -0.000000734 0.000001334 16 8 0.000000729 -0.000039655 0.000038477 17 8 0.000006464 0.000014962 -0.000015878 18 1 0.000022002 0.000082529 -0.000009355 19 8 -0.000002235 -0.000017829 0.000041481 20 8 0.000003216 -0.000030801 -0.000036465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082529 RMS 0.000016997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192205 RMS 0.000026652 Search for a saddle point. Step number 12 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08411 -0.00236 0.00111 0.00227 0.00552 Eigenvalues --- 0.00872 0.01484 0.02179 0.02514 0.03118 Eigenvalues --- 0.03406 0.03659 0.03784 0.04362 0.04452 Eigenvalues --- 0.04473 0.04557 0.04963 0.06063 0.07101 Eigenvalues --- 0.07204 0.09170 0.10590 0.11216 0.12077 Eigenvalues --- 0.12285 0.13239 0.14349 0.15108 0.15439 Eigenvalues --- 0.16039 0.17087 0.18641 0.19860 0.20896 Eigenvalues --- 0.23558 0.25445 0.27201 0.27685 0.29432 Eigenvalues --- 0.30093 0.30721 0.31848 0.32669 0.32856 Eigenvalues --- 0.32965 0.33019 0.33122 0.33312 0.33499 Eigenvalues --- 0.33756 0.34486 0.44767 0.46603 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73559 0.58888 0.13593 -0.11346 -0.10863 A19 R6 A33 D27 D12 1 0.08489 -0.06738 0.06500 0.05921 0.05724 RFO step: Lambda0=1.255186573D-09 Lambda=-2.36126561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12653824 RMS(Int)= 0.01078201 Iteration 2 RMS(Cart)= 0.01339297 RMS(Int)= 0.00012179 Iteration 3 RMS(Cart)= 0.00014306 RMS(Int)= 0.00005824 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 -0.00007 -0.00007 2.05948 R2 2.05784 0.00000 0.00000 -0.00039 -0.00039 2.05745 R3 2.05279 0.00000 0.00000 0.00070 0.00070 2.05349 R4 2.85259 -0.00001 0.00000 -0.00036 -0.00036 2.85223 R5 2.06869 0.00000 0.00000 0.00245 0.00245 2.07114 R6 2.93276 0.00002 0.00000 0.00228 0.00226 2.93502 R7 2.67410 -0.00001 0.00000 -0.00448 -0.00443 2.66967 R8 2.50054 0.00001 0.00000 0.00199 0.00194 2.50248 R9 2.84972 0.00000 0.00000 0.00205 0.00205 2.85177 R10 2.58689 0.00004 0.00000 0.00039 0.00039 2.58728 R11 2.40641 0.00002 0.00000 -0.00265 -0.00267 2.40374 R12 2.05942 0.00000 0.00000 -0.00098 -0.00098 2.05844 R13 2.06906 0.00000 0.00000 -0.00088 -0.00088 2.06818 R14 2.88334 -0.00001 0.00000 0.00103 0.00103 2.88437 R15 2.05885 0.00000 0.00000 0.00117 0.00117 2.06002 R16 2.05756 0.00000 0.00000 -0.00005 -0.00005 2.05752 R17 2.05878 0.00000 0.00000 -0.00007 -0.00007 2.05871 R18 2.63544 0.00002 0.00000 -0.00212 -0.00208 2.63336 R19 1.83118 -0.00005 0.00000 -0.00312 -0.00312 1.82806 R20 2.68065 0.00003 0.00000 -0.00201 -0.00201 2.67864 A1 1.88751 0.00000 0.00000 0.00097 0.00097 1.88847 A2 1.90218 0.00000 0.00000 -0.00137 -0.00137 1.90080 A3 1.91079 0.00000 0.00000 0.00114 0.00114 1.91193 A4 1.90754 0.00000 0.00000 -0.00038 -0.00037 1.90717 A5 1.91704 0.00000 0.00000 0.00343 0.00343 1.92047 A6 1.93801 -0.00001 0.00000 -0.00371 -0.00371 1.93429 A7 1.93682 0.00001 0.00000 0.00541 0.00535 1.94217 A8 2.03787 -0.00002 0.00000 -0.00664 -0.00660 2.03128 A9 1.91920 0.00000 0.00000 0.00210 0.00214 1.92134 A10 1.83301 0.00000 0.00000 -0.00679 -0.00679 1.82622 A11 1.90352 -0.00001 0.00000 0.00085 0.00085 1.90437 A12 1.82628 0.00002 0.00000 0.00505 0.00498 1.83126 A13 1.50831 -0.00001 0.00000 -0.00817 -0.00824 1.50007 A14 2.05120 -0.00001 0.00000 -0.01952 -0.01944 2.03176 A15 2.06787 0.00004 0.00000 0.00410 0.00405 2.07192 A16 1.98738 0.00000 0.00000 0.00826 0.00814 1.99552 A17 1.94080 0.00003 0.00000 0.01643 0.01639 1.95720 A18 1.88362 -0.00004 0.00000 0.00142 0.00122 1.88484 A19 2.34988 -0.00001 0.00000 0.00361 0.00332 2.35320 A20 1.88634 0.00000 0.00000 0.00937 0.00941 1.89575 A21 1.89494 0.00000 0.00000 -0.00052 -0.00064 1.89430 A22 1.97918 0.00000 0.00000 -0.01443 -0.01446 1.96471 A23 1.85958 0.00000 0.00000 0.00401 0.00401 1.86359 A24 1.91901 0.00000 0.00000 0.00755 0.00761 1.92662 A25 1.92061 0.00000 0.00000 -0.00473 -0.00481 1.91580 A26 1.95480 0.00000 0.00000 -0.00867 -0.00868 1.94612 A27 1.92237 0.00000 0.00000 0.00729 0.00730 1.92967 A28 1.93505 0.00000 0.00000 -0.00363 -0.00366 1.93139 A29 1.88239 0.00000 0.00000 0.00528 0.00530 1.88768 A30 1.87821 0.00000 0.00000 -0.00134 -0.00139 1.87682 A31 1.88875 0.00000 0.00000 0.00142 0.00142 1.89017 A32 1.82983 -0.00001 0.00000 -0.00061 -0.00070 1.82913 A33 1.63377 0.00002 0.00000 0.00479 0.00461 1.63837 A34 1.96081 0.00019 0.00000 0.00619 0.00619 1.96701 A35 1.81019 0.00005 0.00000 -0.00110 -0.00110 1.80909 D1 -1.04435 0.00000 0.00000 -0.01270 -0.01268 -1.05703 D2 1.05491 -0.00001 0.00000 -0.02234 -0.02233 1.03258 D3 3.13126 0.00001 0.00000 -0.01867 -0.01870 3.11256 D4 1.02575 0.00001 0.00000 -0.00876 -0.00874 1.01700 D5 3.12501 -0.00001 0.00000 -0.01840 -0.01839 3.10662 D6 -1.08183 0.00001 0.00000 -0.01473 -0.01476 -1.09659 D7 3.13770 0.00001 0.00000 -0.00937 -0.00936 3.12834 D8 -1.04622 -0.00001 0.00000 -0.01902 -0.01901 -1.06523 D9 1.03013 0.00001 0.00000 -0.01535 -0.01537 1.01475 D10 2.62999 0.00001 0.00000 0.01593 0.01585 2.64584 D11 -1.64391 0.00001 0.00000 0.01748 0.01750 -1.62641 D12 0.67127 -0.00002 0.00000 0.00101 0.00102 0.67229 D13 -1.49959 0.00001 0.00000 0.01330 0.01326 -1.48632 D14 0.50970 0.00001 0.00000 0.01484 0.01491 0.52461 D15 2.82488 -0.00002 0.00000 -0.00162 -0.00157 2.82330 D16 0.50424 0.00001 0.00000 0.01355 0.01347 0.51771 D17 2.51353 0.00001 0.00000 0.01510 0.01511 2.52864 D18 -1.45448 -0.00002 0.00000 -0.00136 -0.00137 -1.45585 D19 -2.93191 0.00002 0.00000 0.00757 0.00757 -2.92434 D20 1.22376 0.00001 0.00000 -0.00100 -0.00099 1.22278 D21 -0.73005 0.00001 0.00000 0.00396 0.00401 -0.72604 D22 -0.18197 -0.00001 0.00000 -0.03816 -0.03812 -0.22008 D23 -2.25189 0.00001 0.00000 -0.01413 -0.01403 -2.26591 D24 1.89886 0.00003 0.00000 -0.03468 -0.03476 1.86409 D25 2.86773 0.00001 0.00000 -0.20437 -0.20426 2.66346 D26 0.85717 0.00001 0.00000 -0.21373 -0.21364 0.64353 D27 -1.28327 0.00001 0.00000 -0.19753 -0.19746 -1.48073 D28 -1.69047 -0.00001 0.00000 -0.21994 -0.22000 -1.91048 D29 2.58216 -0.00001 0.00000 -0.22931 -0.22938 2.35278 D30 0.44171 0.00000 0.00000 -0.21310 -0.21320 0.22852 D31 0.47317 0.00001 0.00000 -0.19196 -0.19196 0.28121 D32 -1.53738 0.00001 0.00000 -0.20133 -0.20134 -1.73872 D33 2.60536 0.00001 0.00000 -0.18512 -0.18516 2.42021 D34 0.76741 0.00005 0.00000 0.03237 0.03236 0.79977 D35 -0.93801 0.00003 0.00000 0.03064 0.03070 -0.90731 D36 -3.12950 0.00003 0.00000 0.00808 0.00803 -3.12147 D37 -0.23142 0.00002 0.00000 0.04315 0.04322 -0.18820 D38 1.02408 0.00000 0.00000 -0.14185 -0.14180 0.88227 D39 3.11895 0.00000 0.00000 -0.13594 -0.13591 2.98304 D40 -1.07418 0.00000 0.00000 -0.13177 -0.13176 -1.20594 D41 3.13799 0.00000 0.00000 -0.13420 -0.13419 3.00381 D42 -1.05032 0.00000 0.00000 -0.12829 -0.12829 -1.17861 D43 1.03973 0.00000 0.00000 -0.12412 -0.12414 0.91559 D44 -1.10210 0.00000 0.00000 -0.12763 -0.12764 -1.22974 D45 0.99278 0.00000 0.00000 -0.12171 -0.12175 0.87103 D46 3.08282 0.00000 0.00000 -0.11755 -0.11759 2.96523 D47 0.55300 -0.00001 0.00000 -0.02102 -0.02102 0.53198 D48 0.89807 0.00011 0.00000 0.12083 0.12083 1.01890 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.682275 0.001800 NO RMS Displacement 0.131069 0.001200 NO Predicted change in Energy=-6.747914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297041 -0.135037 1.868777 2 1 0 0.686177 0.425024 2.576527 3 1 0 1.779253 -0.949948 2.406159 4 1 0 2.057630 0.525085 1.460640 5 6 0 0.420257 -0.686851 0.771122 6 1 0 -0.341482 -1.364491 1.173335 7 6 0 -0.379186 0.352182 -0.061680 8 1 0 -0.309032 -0.526112 -1.050280 9 6 0 -1.782431 0.650978 0.406274 10 1 0 -2.042962 1.663357 0.100106 11 1 0 -1.794202 0.639015 1.500577 12 6 0 -2.804382 -0.346878 -0.131891 13 1 0 -2.489610 -1.375566 0.044378 14 1 0 -3.770786 -0.200839 0.347905 15 1 0 -2.933765 -0.222791 -1.206462 16 8 0 1.206353 -1.383235 -0.173811 17 8 0 0.358276 -1.588454 -1.260330 18 1 0 1.436915 0.795238 -1.632211 19 8 0 0.221370 1.539854 -0.383068 20 8 0 1.544548 1.371587 -0.862773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089832 0.000000 3 H 1.088756 1.764763 0.000000 4 H 1.086662 1.770904 1.774042 0.000000 5 C 1.509335 2.136929 2.142297 2.150631 0.000000 6 H 2.163320 2.495475 2.487814 3.067374 1.096001 7 C 2.602649 2.846127 3.527695 2.878441 1.553144 8 H 3.354594 3.879282 4.060486 3.607052 1.968554 9 C 3.498554 3.294705 4.387265 3.984169 2.602832 10 H 4.185455 3.887715 5.172675 4.467837 3.470042 11 H 3.207882 2.712146 4.014282 3.853723 2.682136 12 C 4.568284 4.485015 5.274002 5.189955 3.365905 13 H 4.382473 4.442919 4.897178 5.127930 3.077307 14 H 5.291526 5.022249 5.966616 5.977924 4.240302 15 H 5.231110 5.275856 5.982669 5.708483 3.921181 16 O 2.395493 3.332378 2.678096 2.652883 1.412726 17 O 3.575613 4.345468 3.983718 3.841683 2.223405 18 H 3.625175 4.291170 4.412630 3.166069 3.001031 19 O 3.005517 3.196575 4.050420 2.793003 2.515934 20 O 3.129303 3.669000 4.016283 2.525483 2.858462 6 7 8 9 10 6 H 0.000000 7 C 2.115100 0.000000 8 H 2.376636 1.324255 0.000000 9 C 2.593614 1.509092 2.382854 0.000000 10 H 3.635206 2.124502 3.020542 1.089278 0.000000 11 H 2.496301 2.127250 3.173345 1.094432 1.752849 12 C 2.967327 2.524915 2.665021 1.526343 2.162089 13 H 2.426751 2.729515 2.583558 2.176684 3.072077 14 H 3.714236 3.460714 3.747594 2.163921 2.553822 15 H 3.699574 2.857796 2.646813 2.165632 2.461343 16 O 2.052059 2.353333 1.949167 3.661605 4.462601 17 O 2.542154 2.397223 1.272003 3.517848 4.265092 18 H 3.962097 2.441533 2.265599 3.813190 3.982975 19 O 3.342815 1.369132 2.234885 2.329888 2.318600 20 O 3.897303 2.319847 2.659357 3.632981 3.725922 11 12 13 14 15 11 H 0.000000 12 C 2.158101 0.000000 13 H 2.581210 1.090116 0.000000 14 H 2.437395 1.088791 1.764518 0.000000 15 H 3.060944 1.089423 1.758057 1.765543 0.000000 16 O 3.987029 4.142679 3.702406 5.142194 4.421943 17 O 4.149384 3.580125 3.139752 4.643387 3.564473 18 H 4.503207 4.641550 4.789670 5.659785 4.507825 19 O 2.902095 3.574636 4.003973 4.416066 3.706720 20 O 4.155639 4.732917 4.964293 5.673715 4.766073 16 17 18 19 20 16 O 0.000000 17 O 1.393511 0.000000 18 H 2.631699 2.642678 0.000000 19 O 3.091672 3.251868 1.895352 0.000000 20 O 2.859736 3.213586 0.967366 1.417474 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384110 -0.149885 1.788010 2 1 0 0.794355 0.372198 2.541237 3 1 0 1.902803 -0.974725 2.273791 4 1 0 2.115087 0.539006 1.373358 5 6 0 0.471038 -0.677487 0.708182 6 1 0 -0.261038 -1.383685 1.116311 7 6 0 -0.381014 0.376140 -0.050853 8 1 0 -0.337857 -0.463799 -1.073736 9 6 0 -1.768009 0.631030 0.486394 10 1 0 -2.058822 1.648867 0.229565 11 1 0 -1.732940 0.578693 1.579012 12 6 0 -2.794543 -0.365508 -0.045453 13 1 0 -2.454798 -1.393850 0.078798 14 1 0 -3.742011 -0.255437 0.479577 15 1 0 -2.971715 -0.204531 -1.108250 16 8 0 1.228093 -1.323767 -0.294308 17 8 0 0.338176 -1.504936 -1.351237 18 1 0 1.358592 0.910726 -1.678450 19 8 0 0.184667 1.585927 -0.352417 20 8 0 1.488921 1.460376 -0.893149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8240452 1.3207071 1.1764406 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.3095070175 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.2968479140 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.005124 -0.013460 -0.015284 Ang= -2.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.811506263 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209430 -0.000058555 -0.000224722 2 1 -0.000047487 -0.000065071 0.000039031 3 1 0.000035684 -0.000096930 -0.000006769 4 1 0.000002360 -0.000006029 -0.000030744 5 6 0.000019705 -0.000029232 -0.000201476 6 1 0.000070935 0.000129658 0.000120015 7 6 0.000572348 -0.000594469 0.001383254 8 1 0.001523029 0.001449819 -0.000929598 9 6 -0.000175237 -0.000474119 0.000110664 10 1 -0.000284308 -0.000051448 -0.000106999 11 1 0.000210252 0.000410729 -0.000167828 12 6 -0.000233356 -0.000214378 -0.000001331 13 1 -0.000190210 -0.000024770 0.000545262 14 1 -0.000140598 0.000119048 -0.000285794 15 1 0.000157658 -0.000208755 -0.000124068 16 8 -0.000218057 0.000858438 -0.001095594 17 8 -0.000603440 -0.000934710 0.000457479 18 1 -0.000650674 -0.001270667 -0.000276299 19 8 -0.001054460 0.001274766 -0.000764851 20 8 0.000796427 -0.000213325 0.001560368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560368 RMS 0.000595764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005174967 RMS 0.000655383 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08412 0.00109 0.00171 0.00227 0.00571 Eigenvalues --- 0.00887 0.01487 0.02213 0.02521 0.03118 Eigenvalues --- 0.03406 0.03660 0.03784 0.04362 0.04452 Eigenvalues --- 0.04473 0.04557 0.04963 0.06067 0.07099 Eigenvalues --- 0.07204 0.09181 0.10590 0.11215 0.12076 Eigenvalues --- 0.12284 0.13238 0.14348 0.15108 0.15439 Eigenvalues --- 0.16038 0.17085 0.18655 0.19859 0.20899 Eigenvalues --- 0.23561 0.25449 0.27200 0.27688 0.29435 Eigenvalues --- 0.30094 0.30760 0.31848 0.32696 0.32861 Eigenvalues --- 0.32967 0.33019 0.33123 0.33321 0.33500 Eigenvalues --- 0.33757 0.34486 0.44900 0.46692 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73599 0.58842 0.13678 -0.11327 -0.10804 A19 R6 A33 D27 D12 1 0.08421 -0.06668 0.06529 0.05839 0.05683 RFO step: Lambda0=3.102548605D-07 Lambda=-9.85409019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08483806 RMS(Int)= 0.00440958 Iteration 2 RMS(Cart)= 0.00519960 RMS(Int)= 0.00006007 Iteration 3 RMS(Cart)= 0.00001863 RMS(Int)= 0.00005828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 0.00002 0.00000 0.00013 0.00013 2.05961 R2 2.05745 0.00009 0.00000 0.00039 0.00039 2.05784 R3 2.05349 0.00001 0.00000 -0.00073 -0.00073 2.05276 R4 2.85223 -0.00013 0.00000 0.00016 0.00016 2.85239 R5 2.07114 -0.00009 0.00000 -0.00162 -0.00162 2.06952 R6 2.93502 -0.00037 0.00000 -0.00197 -0.00199 2.93302 R7 2.66967 0.00029 0.00000 0.00353 0.00358 2.67325 R8 2.50248 -0.00004 0.00000 -0.00116 -0.00122 2.50126 R9 2.85177 0.00051 0.00000 -0.00112 -0.00112 2.85065 R10 2.58728 -0.00070 0.00000 0.00051 0.00051 2.58779 R11 2.40374 -0.00021 0.00000 0.00227 0.00225 2.40599 R12 2.05844 0.00005 0.00000 0.00081 0.00081 2.05925 R13 2.06818 -0.00017 0.00000 0.00040 0.00040 2.06858 R14 2.88437 0.00044 0.00000 -0.00019 -0.00019 2.88417 R15 2.06002 0.00006 0.00000 -0.00067 -0.00067 2.05935 R16 2.05752 0.00001 0.00000 0.00008 0.00008 2.05760 R17 2.05871 0.00008 0.00000 0.00009 0.00009 2.05880 R18 2.63336 -0.00039 0.00000 0.00065 0.00070 2.63405 R19 1.82806 0.00105 0.00000 0.00302 0.00302 1.83107 R20 2.67864 -0.00012 0.00000 0.00180 0.00180 2.68043 A1 1.88847 0.00003 0.00000 -0.00080 -0.00081 1.88767 A2 1.90080 0.00005 0.00000 0.00123 0.00123 1.90204 A3 1.91193 -0.00002 0.00000 -0.00092 -0.00092 1.91101 A4 1.90717 0.00003 0.00000 0.00054 0.00054 1.90771 A5 1.92047 -0.00008 0.00000 -0.00306 -0.00306 1.91741 A6 1.93429 -0.00001 0.00000 0.00296 0.00296 1.93726 A7 1.94217 -0.00015 0.00000 -0.00474 -0.00478 1.93740 A8 2.03128 0.00033 0.00000 0.00713 0.00719 2.03847 A9 1.92134 0.00002 0.00000 -0.00175 -0.00170 1.91965 A10 1.82622 0.00011 0.00000 0.00368 0.00367 1.82990 A11 1.90437 0.00009 0.00000 -0.00092 -0.00092 1.90345 A12 1.83126 -0.00041 0.00000 -0.00342 -0.00351 1.82775 A13 1.50007 0.00003 0.00000 0.00640 0.00631 1.50638 A14 2.03176 0.00079 0.00000 0.01495 0.01502 2.04677 A15 2.07192 -0.00096 0.00000 -0.00133 -0.00138 2.07053 A16 1.99552 -0.00008 0.00000 -0.00774 -0.00778 1.98775 A17 1.95720 -0.00056 0.00000 -0.01569 -0.01571 1.94149 A18 1.88484 0.00056 0.00000 0.00105 0.00086 1.88570 A19 2.35320 0.00047 0.00000 -0.00145 -0.00180 2.35140 A20 1.89575 -0.00023 0.00000 -0.00691 -0.00689 1.88886 A21 1.89430 0.00007 0.00000 0.00104 0.00098 1.89528 A22 1.96471 0.00029 0.00000 0.01010 0.01008 1.97479 A23 1.86359 -0.00002 0.00000 -0.00319 -0.00319 1.86040 A24 1.92662 0.00001 0.00000 -0.00475 -0.00472 1.92190 A25 1.91580 -0.00013 0.00000 0.00302 0.00298 1.91877 A26 1.94612 -0.00015 0.00000 0.00500 0.00499 1.95111 A27 1.92967 0.00015 0.00000 -0.00464 -0.00463 1.92504 A28 1.93139 0.00010 0.00000 0.00276 0.00275 1.93414 A29 1.88768 -0.00009 0.00000 -0.00370 -0.00370 1.88398 A30 1.87682 0.00010 0.00000 0.00138 0.00136 1.87818 A31 1.89017 -0.00010 0.00000 -0.00092 -0.00092 1.88925 A32 1.82913 0.00045 0.00000 0.00033 0.00024 1.82937 A33 1.63837 -0.00062 0.00000 -0.00502 -0.00523 1.63315 A34 1.96701 -0.00517 0.00000 -0.00948 -0.00948 1.95753 A35 1.80909 -0.00115 0.00000 -0.00101 -0.00101 1.80808 D1 -1.05703 -0.00004 0.00000 0.00460 0.00461 -1.05242 D2 1.03258 0.00023 0.00000 0.01097 0.01098 1.04356 D3 3.11256 -0.00006 0.00000 0.01008 0.01005 3.12261 D4 1.01700 -0.00006 0.00000 0.00121 0.00122 1.01823 D5 3.10662 0.00021 0.00000 0.00757 0.00759 3.11421 D6 -1.09659 -0.00009 0.00000 0.00669 0.00666 -1.08993 D7 3.12834 -0.00008 0.00000 0.00179 0.00180 3.13014 D8 -1.06523 0.00019 0.00000 0.00815 0.00817 -1.05706 D9 1.01475 -0.00010 0.00000 0.00727 0.00724 1.02199 D10 2.64584 -0.00049 0.00000 -0.01530 -0.01535 2.63049 D11 -1.62641 -0.00045 0.00000 -0.01840 -0.01839 -1.64480 D12 0.67229 0.00029 0.00000 -0.00064 -0.00063 0.67165 D13 -1.48632 -0.00039 0.00000 -0.01403 -0.01405 -1.50038 D14 0.52461 -0.00034 0.00000 -0.01713 -0.01709 0.50752 D15 2.82330 0.00039 0.00000 0.00062 0.00066 2.82397 D16 0.51771 -0.00042 0.00000 -0.01494 -0.01501 0.50270 D17 2.52864 -0.00037 0.00000 -0.01804 -0.01805 2.51059 D18 -1.45585 0.00036 0.00000 -0.00029 -0.00029 -1.45614 D19 -2.92434 -0.00036 0.00000 -0.00981 -0.00980 -2.93413 D20 1.22278 -0.00025 0.00000 -0.00220 -0.00218 1.22059 D21 -0.72604 -0.00021 0.00000 -0.00436 -0.00430 -0.73035 D22 -0.22008 0.00068 0.00000 0.04178 0.04183 -0.17826 D23 -2.26591 -0.00019 0.00000 0.02338 0.02347 -2.24244 D24 1.86409 -0.00044 0.00000 0.04074 0.04066 1.90476 D25 2.66346 0.00014 0.00000 0.13171 0.13181 2.79527 D26 0.64353 0.00025 0.00000 0.13862 0.13871 0.78224 D27 -1.48073 0.00018 0.00000 0.12750 0.12758 -1.35315 D28 -1.91048 0.00054 0.00000 0.14310 0.14303 -1.76744 D29 2.35278 0.00065 0.00000 0.15000 0.14994 2.50272 D30 0.22852 0.00058 0.00000 0.13889 0.13881 0.36732 D31 0.28121 0.00019 0.00000 0.11771 0.11770 0.39892 D32 -1.73872 0.00030 0.00000 0.12461 0.12460 -1.61411 D33 2.42021 0.00023 0.00000 0.11350 0.11347 2.53368 D34 0.79977 -0.00141 0.00000 -0.03537 -0.03540 0.76437 D35 -0.90731 -0.00064 0.00000 -0.03310 -0.03302 -0.94034 D36 -3.12147 -0.00056 0.00000 -0.01273 -0.01276 -3.13424 D37 -0.18820 -0.00085 0.00000 -0.04703 -0.04697 -0.23517 D38 0.88227 0.00041 0.00000 0.09229 0.09231 0.97458 D39 2.98304 0.00029 0.00000 0.08780 0.08781 3.07086 D40 -1.20594 0.00032 0.00000 0.08542 0.08543 -1.12052 D41 3.00381 0.00032 0.00000 0.08700 0.08701 3.09081 D42 -1.17861 0.00020 0.00000 0.08251 0.08251 -1.09610 D43 0.91559 0.00023 0.00000 0.08013 0.08012 0.99571 D44 -1.22974 0.00022 0.00000 0.08209 0.08209 -1.14765 D45 0.87103 0.00010 0.00000 0.07760 0.07759 0.94862 D46 2.96523 0.00013 0.00000 0.07522 0.07520 3.04043 D47 0.53198 0.00046 0.00000 0.02216 0.02213 0.55411 D48 1.01890 -0.00140 0.00000 -0.07799 -0.07799 0.94091 Item Value Threshold Converged? Maximum Force 0.005175 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.435560 0.001800 NO RMS Displacement 0.085177 0.001200 NO Predicted change in Energy=-6.101353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289459 -0.171581 1.851973 2 1 0 0.681102 0.364016 2.580614 3 1 0 1.765447 -1.010054 2.358171 4 1 0 2.054421 0.498326 1.469805 5 6 0 0.408613 -0.679223 0.736284 6 1 0 -0.355414 -1.363682 1.119841 7 6 0 -0.380675 0.385373 -0.071578 8 1 0 -0.300977 -0.454012 -1.091883 9 6 0 -1.793231 0.679726 0.368432 10 1 0 -2.080150 1.650891 -0.034037 11 1 0 -1.806055 0.776990 1.458671 12 6 0 -2.792947 -0.386624 -0.070741 13 1 0 -2.503952 -1.378901 0.274867 14 1 0 -3.780897 -0.166214 0.330428 15 1 0 -2.866550 -0.424409 -1.157064 16 8 0 1.191733 -1.355016 -0.228694 17 8 0 0.341217 -1.529637 -1.319121 18 1 0 1.489175 0.770617 -1.527840 19 8 0 0.230581 1.576340 -0.360064 20 8 0 1.569080 1.399193 -0.794767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089899 0.000000 3 H 1.088962 1.764470 0.000000 4 H 1.086276 1.771424 1.774235 0.000000 5 C 1.509421 2.136387 2.140319 2.152524 0.000000 6 H 2.159335 2.488606 2.481243 3.065429 1.095143 7 C 2.607603 2.856912 3.529410 2.884149 1.552089 8 H 3.357907 3.888557 4.059823 3.607921 1.973938 9 C 3.525421 3.334028 4.413458 4.006289 2.613460 10 H 4.269977 4.014593 5.252800 4.548036 3.495249 11 H 3.261392 2.759575 4.093685 3.870537 2.747208 12 C 4.517644 4.434203 5.202618 5.162693 3.314648 13 H 4.281921 4.301022 4.764869 5.072536 3.030757 14 H 5.293735 5.025327 5.965378 5.982535 4.240270 15 H 5.137182 5.213222 5.844250 5.654011 3.791621 16 O 2.395672 3.332870 2.672081 2.657819 1.414622 17 O 3.577614 4.348491 3.977547 3.850430 2.225407 18 H 3.514365 4.206863 4.283480 3.062601 2.897569 19 O 3.011571 3.212520 4.053893 2.799452 2.514207 20 O 3.090429 3.640507 3.972914 2.485036 2.830302 6 7 8 9 10 6 H 0.000000 7 C 2.116438 0.000000 8 H 2.392109 1.323609 0.000000 9 C 2.609109 1.508498 2.375858 0.000000 10 H 3.659754 2.119236 2.952137 1.089709 0.000000 11 H 2.607995 2.127613 3.207172 1.094645 1.751288 12 C 2.883348 2.532792 2.693916 1.526239 2.158910 13 H 2.308772 2.782263 2.752548 2.179868 3.074844 14 H 3.713628 3.468049 3.770363 2.160526 2.515401 15 H 3.517433 2.830831 2.566572 2.167549 2.487265 16 O 2.052386 2.350767 1.945530 3.661522 4.447313 17 O 2.541924 2.396821 1.273193 3.504994 4.198835 18 H 3.868845 2.401135 2.212334 3.791872 3.968175 19 O 3.343238 1.369402 2.222710 2.330330 2.334808 20 O 3.873355 2.313521 2.649483 3.629848 3.736167 11 12 13 14 15 11 H 0.000000 12 C 2.160336 0.000000 13 H 2.556622 1.089760 0.000000 14 H 2.462228 1.088835 1.761898 0.000000 15 H 3.067585 1.089469 1.758681 1.765029 0.000000 16 O 4.047145 4.103707 3.729910 5.143240 4.265861 17 O 4.200885 3.562010 3.264736 4.644540 3.396699 18 H 4.447227 4.668931 4.880086 5.666081 4.531877 19 O 2.845109 3.616442 4.076058 4.427779 3.772324 20 O 4.105686 4.768714 5.044949 5.686723 4.809532 16 17 18 19 20 16 O 0.000000 17 O 1.393881 0.000000 18 H 2.508898 2.579252 0.000000 19 O 3.087704 3.252556 1.896562 0.000000 20 O 2.836987 3.218795 0.968962 1.418425 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348965 -0.164655 1.800215 2 1 0 0.764288 0.373984 2.545802 3 1 0 1.834591 -1.005774 2.292681 4 1 0 2.106383 0.501273 1.396664 5 6 0 0.434273 -0.667323 0.709796 6 1 0 -0.322249 -1.347808 1.114708 7 6 0 -0.371839 0.401658 -0.075342 8 1 0 -0.325457 -0.437880 -1.097577 9 6 0 -1.769819 0.703405 0.404417 10 1 0 -2.062818 1.676184 0.010312 11 1 0 -1.751330 0.800460 1.494594 12 6 0 -2.787200 -0.357503 -0.006456 13 1 0 -2.493844 -1.351390 0.330750 14 1 0 -3.762239 -0.131946 0.422479 15 1 0 -2.891654 -0.394622 -1.090271 16 8 0 1.186220 -1.347026 -0.276984 17 8 0 0.304330 -1.516847 -1.342973 18 1 0 1.458161 0.777324 -1.583793 19 8 0 0.237354 1.589431 -0.380854 20 8 0 1.562081 1.405280 -0.853205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8339583 1.3282796 1.1756957 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8654187830 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8527752337 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.008767 0.006087 0.011417 Ang= 1.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812089692 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023732 -0.000000111 0.000041195 2 1 0.000012026 -0.000021005 0.000003607 3 1 0.000009025 0.000011876 -0.000020185 4 1 -0.000005496 0.000055431 -0.000044543 5 6 -0.000056956 -0.000116427 -0.000129591 6 1 -0.000070862 0.000017695 0.000016877 7 6 -0.000104925 0.000114456 -0.000161709 8 1 -0.000022201 0.000030649 -0.000168770 9 6 -0.000012574 -0.000021297 -0.000066594 10 1 -0.000151052 -0.000087907 -0.000052941 11 1 0.000140220 0.000082487 0.000032971 12 6 0.000099723 -0.000041597 0.000178174 13 1 -0.000014960 0.000008168 0.000047338 14 1 -0.000010328 0.000073597 -0.000089036 15 1 0.000110610 -0.000070631 0.000007852 16 8 0.000119437 0.000095311 0.000203501 17 8 -0.000185790 0.000076060 -0.000112763 18 1 0.000047571 -0.000120693 0.000213748 19 8 0.000139083 -0.000253279 0.000368126 20 8 -0.000018818 0.000167215 -0.000267256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368126 RMS 0.000113258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415021 RMS 0.000081636 Search for a saddle point. Step number 14 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 3 4 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08392 0.00164 0.00182 0.00230 0.00465 Eigenvalues --- 0.00725 0.01353 0.01827 0.02518 0.03127 Eigenvalues --- 0.03406 0.03653 0.03784 0.04360 0.04453 Eigenvalues --- 0.04473 0.04557 0.04964 0.06054 0.07101 Eigenvalues --- 0.07201 0.09169 0.10583 0.11217 0.12077 Eigenvalues --- 0.12285 0.13238 0.14348 0.15108 0.15439 Eigenvalues --- 0.16039 0.17084 0.18625 0.19867 0.20868 Eigenvalues --- 0.23566 0.25448 0.27199 0.27684 0.29424 Eigenvalues --- 0.30094 0.30698 0.31850 0.32654 0.32848 Eigenvalues --- 0.32961 0.33019 0.33120 0.33302 0.33497 Eigenvalues --- 0.33754 0.34487 0.44674 0.46558 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73578 0.58843 0.13524 -0.11796 -0.10843 A19 R6 A33 D27 D12 1 0.08528 -0.06740 0.06399 0.05846 0.05803 RFO step: Lambda0=1.984386150D-07 Lambda=-1.18570032D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03897600 RMS(Int)= 0.00082415 Iteration 2 RMS(Cart)= 0.00097644 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05961 -0.00002 0.00000 -0.00016 -0.00016 2.05945 R2 2.05784 -0.00001 0.00000 -0.00008 -0.00008 2.05776 R3 2.05276 0.00004 0.00000 0.00024 0.00024 2.05300 R4 2.85239 -0.00001 0.00000 0.00023 0.00023 2.85262 R5 2.06952 0.00004 0.00000 -0.00066 -0.00066 2.06886 R6 2.93302 -0.00013 0.00000 -0.00010 -0.00010 2.93292 R7 2.67325 -0.00007 0.00000 0.00038 0.00039 2.67363 R8 2.50126 0.00001 0.00000 -0.00230 -0.00230 2.49896 R9 2.85065 -0.00015 0.00000 -0.00125 -0.00125 2.84940 R10 2.58779 -0.00017 0.00000 -0.00236 -0.00236 2.58544 R11 2.40599 -0.00012 0.00000 0.00228 0.00228 2.40826 R12 2.05925 -0.00002 0.00000 -0.00003 -0.00003 2.05922 R13 2.06858 0.00004 0.00000 0.00053 0.00053 2.06911 R14 2.88417 -0.00014 0.00000 -0.00119 -0.00119 2.88298 R15 2.05935 0.00000 0.00000 -0.00043 -0.00043 2.05892 R16 2.05760 -0.00001 0.00000 -0.00014 -0.00014 2.05746 R17 2.05880 -0.00001 0.00000 -0.00003 -0.00003 2.05877 R18 2.63405 0.00020 0.00000 0.00252 0.00251 2.63657 R19 1.83107 -0.00009 0.00000 0.00006 0.00006 1.83113 R20 2.68043 0.00004 0.00000 0.00058 0.00058 2.68102 A1 1.88767 0.00000 0.00000 0.00001 0.00001 1.88767 A2 1.90204 0.00001 0.00000 0.00007 0.00007 1.90211 A3 1.91101 0.00002 0.00000 -0.00006 -0.00006 1.91095 A4 1.90771 0.00003 0.00000 0.00011 0.00011 1.90782 A5 1.91741 0.00000 0.00000 -0.00005 -0.00005 1.91736 A6 1.93726 -0.00005 0.00000 -0.00008 -0.00008 1.93718 A7 1.93740 0.00002 0.00000 0.00015 0.00015 1.93754 A8 2.03847 -0.00004 0.00000 -0.00206 -0.00206 2.03640 A9 1.91965 0.00000 0.00000 -0.00050 -0.00051 1.91914 A10 1.82990 0.00000 0.00000 0.00324 0.00324 1.83314 A11 1.90345 0.00002 0.00000 0.00107 0.00107 1.90452 A12 1.82775 -0.00001 0.00000 -0.00168 -0.00168 1.82607 A13 1.50638 0.00008 0.00000 0.00245 0.00245 1.50883 A14 2.04677 -0.00010 0.00000 0.00178 0.00178 2.04856 A15 2.07053 -0.00008 0.00000 -0.00385 -0.00385 2.06669 A16 1.98775 -0.00006 0.00000 -0.00014 -0.00015 1.98760 A17 1.94149 -0.00003 0.00000 0.00015 0.00016 1.94165 A18 1.88570 0.00016 0.00000 0.00002 0.00002 1.88572 A19 2.35140 -0.00005 0.00000 -0.00192 -0.00192 2.34948 A20 1.88886 0.00011 0.00000 -0.00067 -0.00067 1.88819 A21 1.89528 0.00003 0.00000 -0.00086 -0.00086 1.89442 A22 1.97479 -0.00022 0.00000 0.00161 0.00161 1.97640 A23 1.86040 -0.00002 0.00000 0.00000 0.00000 1.86040 A24 1.92190 0.00004 0.00000 -0.00216 -0.00216 1.91974 A25 1.91877 0.00008 0.00000 0.00196 0.00196 1.92073 A26 1.95111 -0.00001 0.00000 0.00311 0.00311 1.95423 A27 1.92504 0.00000 0.00000 -0.00162 -0.00162 1.92342 A28 1.93414 -0.00004 0.00000 -0.00005 -0.00005 1.93409 A29 1.88398 0.00003 0.00000 -0.00061 -0.00061 1.88338 A30 1.87818 0.00000 0.00000 -0.00071 -0.00071 1.87746 A31 1.88925 0.00002 0.00000 -0.00021 -0.00021 1.88904 A32 1.82937 -0.00003 0.00000 0.00051 0.00051 1.82988 A33 1.63315 -0.00001 0.00000 0.00049 0.00048 1.63363 A34 1.95753 0.00009 0.00000 0.00489 0.00489 1.96242 A35 1.80808 0.00003 0.00000 0.00385 0.00385 1.81193 D1 -1.05242 0.00003 0.00000 0.01061 0.01061 -1.04181 D2 1.04356 0.00002 0.00000 0.01356 0.01356 1.05712 D3 3.12261 -0.00002 0.00000 0.00951 0.00951 3.13212 D4 1.01823 0.00004 0.00000 0.01056 0.01056 1.02878 D5 3.11421 0.00003 0.00000 0.01350 0.01350 3.12771 D6 -1.08993 -0.00001 0.00000 0.00946 0.00946 -1.08047 D7 3.13014 0.00004 0.00000 0.01062 0.01062 3.14076 D8 -1.05706 0.00003 0.00000 0.01356 0.01356 -1.04350 D9 1.02199 -0.00001 0.00000 0.00952 0.00952 1.03150 D10 2.63049 0.00001 0.00000 -0.00026 -0.00026 2.63023 D11 -1.64480 -0.00003 0.00000 0.00120 0.00120 -1.64360 D12 0.67165 0.00001 0.00000 -0.00123 -0.00123 0.67042 D13 -1.50038 0.00002 0.00000 0.00111 0.00111 -1.49927 D14 0.50752 -0.00002 0.00000 0.00257 0.00257 0.51009 D15 2.82397 0.00002 0.00000 0.00014 0.00014 2.82411 D16 0.50270 0.00004 0.00000 0.00294 0.00294 0.50564 D17 2.51059 0.00000 0.00000 0.00440 0.00440 2.51500 D18 -1.45614 0.00004 0.00000 0.00197 0.00197 -1.45417 D19 -2.93413 0.00005 0.00000 0.00395 0.00396 -2.93018 D20 1.22059 0.00000 0.00000 0.00340 0.00341 1.22400 D21 -0.73035 0.00000 0.00000 0.00006 0.00007 -0.73028 D22 -0.17826 0.00000 0.00000 -0.00624 -0.00623 -0.18449 D23 -2.24244 0.00008 0.00000 -0.00933 -0.00933 -2.25177 D24 1.90476 -0.00006 0.00000 -0.00938 -0.00937 1.89538 D25 2.79527 0.00011 0.00000 0.06117 0.06117 2.85644 D26 0.78224 0.00007 0.00000 0.06197 0.06197 0.84421 D27 -1.35315 0.00010 0.00000 0.05901 0.05901 -1.29414 D28 -1.76744 0.00013 0.00000 0.06507 0.06507 -1.70237 D29 2.50272 0.00008 0.00000 0.06587 0.06587 2.56858 D30 0.36732 0.00011 0.00000 0.06291 0.06290 0.43023 D31 0.39892 0.00017 0.00000 0.06519 0.06519 0.46411 D32 -1.61411 0.00013 0.00000 0.06599 0.06599 -1.54812 D33 2.53368 0.00016 0.00000 0.06303 0.06303 2.59671 D34 0.76437 -0.00001 0.00000 0.00787 0.00787 0.77223 D35 -0.94034 -0.00006 0.00000 0.00655 0.00655 -0.93379 D36 -3.13424 -0.00008 0.00000 0.00661 0.00661 -3.12763 D37 -0.23517 0.00000 0.00000 0.00636 0.00635 -0.22882 D38 0.97458 0.00001 0.00000 0.03080 0.03080 1.00538 D39 3.07086 0.00005 0.00000 0.03099 0.03099 3.10184 D40 -1.12052 0.00005 0.00000 0.02964 0.02965 -1.09087 D41 3.09081 0.00003 0.00000 0.02949 0.02949 3.12030 D42 -1.09610 0.00007 0.00000 0.02968 0.02967 -1.06643 D43 0.99571 0.00007 0.00000 0.02833 0.02833 1.02404 D44 -1.14765 0.00007 0.00000 0.02937 0.02937 -1.11828 D45 0.94862 0.00011 0.00000 0.02956 0.02956 0.97817 D46 3.04043 0.00011 0.00000 0.02822 0.02822 3.06865 D47 0.55411 0.00002 0.00000 -0.00193 -0.00194 0.55218 D48 0.94091 -0.00042 0.00000 -0.07823 -0.07823 0.86268 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.190333 0.001800 NO RMS Displacement 0.039068 0.001200 NO Predicted change in Energy=-6.226532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274084 -0.187574 1.845603 2 1 0 0.659548 0.328676 2.582849 3 1 0 1.755422 -1.031988 2.336545 4 1 0 2.034660 0.495884 1.478616 5 6 0 0.400168 -0.680294 0.717677 6 1 0 -0.365893 -1.369729 1.087000 7 6 0 -0.379894 0.397601 -0.081360 8 1 0 -0.297231 -0.425363 -1.113163 9 6 0 -1.793570 0.693710 0.351558 10 1 0 -2.093890 1.642057 -0.093271 11 1 0 -1.801908 0.840700 1.436540 12 6 0 -2.783432 -0.400711 -0.035612 13 1 0 -2.501405 -1.369451 0.375586 14 1 0 -3.777771 -0.156494 0.334590 15 1 0 -2.839360 -0.506728 -1.118451 16 8 0 1.190257 -1.341663 -0.251901 17 8 0 0.348110 -1.497728 -1.353285 18 1 0 1.511827 0.747461 -1.479483 19 8 0 0.240520 1.588016 -0.345646 20 8 0 1.579738 1.415738 -0.781097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089816 0.000000 3 H 1.088920 1.764373 0.000000 4 H 1.086403 1.771503 1.774376 0.000000 5 C 1.509542 2.136390 2.140358 2.152670 0.000000 6 H 2.159281 2.484688 2.485037 3.065377 1.094793 7 C 2.606004 2.860629 3.528394 2.876327 1.552036 8 H 3.358551 3.891594 4.059786 3.606069 1.975685 9 C 3.524106 3.336120 4.417414 3.995590 2.614272 10 H 4.295349 4.058080 5.279368 4.563931 3.503038 11 H 3.269007 2.763143 4.119656 3.852262 2.771160 12 C 4.477480 4.386622 5.160119 5.129404 3.283431 13 H 4.220438 4.212750 4.698916 5.027130 3.001848 14 H 5.273079 4.997986 5.948995 5.959762 4.228038 15 H 5.080147 5.161383 5.772773 5.613026 3.727739 16 O 2.395511 3.332791 2.667464 2.661633 1.414826 17 O 3.578661 4.350390 3.976466 3.852091 2.227059 18 H 3.462226 4.171846 4.217564 3.014465 2.846363 19 O 3.003755 3.215215 4.043946 2.782018 2.510254 20 O 3.092504 3.653025 3.967609 2.481812 2.833912 6 7 8 9 10 6 H 0.000000 7 C 2.118659 0.000000 8 H 2.395258 1.322392 0.000000 9 C 2.614750 1.507839 2.374187 0.000000 10 H 3.667406 2.118158 2.922736 1.089692 0.000000 11 H 2.659006 2.126613 3.219931 1.094925 1.751499 12 C 2.836150 2.533059 2.709782 1.525610 2.156779 13 H 2.250893 2.798585 2.822421 2.181339 3.074910 14 H 3.698510 3.467796 3.779212 2.158747 2.500661 15 H 3.424445 2.818216 2.543437 2.166946 2.494794 16 O 2.053059 2.349361 1.947819 3.661984 4.439974 17 O 2.545816 2.395841 1.274398 3.506520 4.172439 18 H 3.820362 2.378184 2.186869 3.779054 3.965233 19 O 3.341926 1.368155 2.220800 2.328819 2.348634 20 O 3.877383 2.316548 2.650081 3.630901 3.744311 11 12 13 14 15 11 H 0.000000 12 C 2.161417 0.000000 13 H 2.549448 1.089531 0.000000 14 H 2.472393 1.088762 1.761266 0.000000 15 H 3.069177 1.089453 1.758024 1.764825 0.000000 16 O 4.070208 4.089300 3.744714 5.141003 4.205454 17 O 4.227759 3.570191 3.335444 4.655183 3.346221 18 H 4.415056 4.674645 4.901900 5.664613 4.542704 19 O 2.811792 3.632552 4.096942 4.433136 3.804056 20 O 4.084619 4.784609 5.074536 5.693819 4.830953 16 17 18 19 20 16 O 0.000000 17 O 1.395211 0.000000 18 H 2.444341 2.532002 0.000000 19 O 3.081202 3.247880 1.899563 0.000000 20 O 2.834608 3.214434 0.968993 1.418733 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304195 -0.184460 1.818711 2 1 0 0.706699 0.344858 2.560681 3 1 0 1.781123 -1.031814 2.308894 4 1 0 2.068552 0.486377 1.436604 5 6 0 0.408440 -0.673225 0.706305 6 1 0 -0.361448 -1.349951 1.090866 7 6 0 -0.368335 0.409442 -0.089476 8 1 0 -0.310696 -0.421524 -1.116556 9 6 0 -1.771907 0.727145 0.360667 10 1 0 -2.065850 1.676340 -0.086608 11 1 0 -1.763375 0.881591 1.444611 12 6 0 -2.781287 -0.356695 -0.005295 13 1 0 -2.506365 -1.326266 0.408745 14 1 0 -3.767143 -0.096847 0.376764 15 1 0 -2.853507 -0.469308 -1.086502 16 8 0 1.176354 -1.351545 -0.269360 17 8 0 0.317146 -1.503931 -1.358007 18 1 0 1.508384 0.724769 -1.515747 19 8 0 0.263953 1.589731 -0.370509 20 8 0 1.594671 1.396812 -0.823028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8348898 1.3312046 1.1779940 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 520.1657302243 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 = 520.1530892992 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000871 0.006879 0.003618 Ang= -0.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812132270 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000037140 0.000000137 -0.000061563 2 1 -0.000022603 -0.000002174 0.000012125 3 1 0.000010776 -0.000016331 0.000005224 4 1 -0.000006555 -0.000041163 0.000063772 5 6 -0.000044079 0.000039637 0.000101209 6 1 0.000102807 -0.000028898 -0.000030772 7 6 0.000076612 -0.000085321 0.000280699 8 1 0.000026103 0.000036571 -0.000019062 9 6 0.000028435 0.000003732 0.000087449 10 1 0.000011221 0.000033309 0.000001250 11 1 -0.000021890 0.000038242 -0.000044638 12 6 -0.000090492 -0.000045139 -0.000098412 13 1 -0.000082108 0.000020674 0.000075438 14 1 -0.000023827 -0.000000320 -0.000018075 15 1 -0.000026075 -0.000022639 -0.000011351 16 8 -0.000094315 -0.000128531 -0.000218774 17 8 0.000173154 -0.000038211 0.000109597 18 1 -0.000012461 0.000068525 -0.000195708 19 8 -0.000070306 0.000205443 -0.000235041 20 8 0.000028461 -0.000037543 0.000196634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280699 RMS 0.000089840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323781 RMS 0.000084304 Search for a saddle point. Step number 15 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 3 4 6 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08404 0.00104 0.00162 0.00260 0.00596 Eigenvalues --- 0.00742 0.01350 0.01877 0.02525 0.03136 Eigenvalues --- 0.03405 0.03650 0.03785 0.04361 0.04451 Eigenvalues --- 0.04474 0.04557 0.04965 0.06057 0.07101 Eigenvalues --- 0.07203 0.09172 0.10589 0.11223 0.12077 Eigenvalues --- 0.12285 0.13237 0.14350 0.15108 0.15442 Eigenvalues --- 0.16039 0.17077 0.18638 0.19872 0.20898 Eigenvalues --- 0.23572 0.25460 0.27203 0.27686 0.29423 Eigenvalues --- 0.30090 0.30736 0.31850 0.32666 0.32854 Eigenvalues --- 0.32964 0.33019 0.33121 0.33313 0.33499 Eigenvalues --- 0.33756 0.34487 0.44666 0.46507 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73513 -0.58836 -0.13593 0.11749 0.10846 A19 R6 A33 D12 D27 1 -0.08474 0.06731 -0.06430 -0.05833 -0.05666 RFO step: Lambda0=2.626627552D-08 Lambda=-3.07028575D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02057300 RMS(Int)= 0.00039624 Iteration 2 RMS(Cart)= 0.00040986 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00002 0.00000 0.00011 0.00011 2.05957 R2 2.05776 0.00002 0.00000 0.00009 0.00009 2.05785 R3 2.05300 -0.00005 0.00000 -0.00027 -0.00027 2.05274 R4 2.85262 0.00001 0.00000 -0.00013 -0.00013 2.85249 R5 2.06886 -0.00006 0.00000 -0.00027 -0.00027 2.06859 R6 2.93292 0.00017 0.00000 -0.00014 -0.00014 2.93279 R7 2.67363 0.00011 0.00000 0.00038 0.00039 2.67402 R8 2.49896 0.00006 0.00000 0.00273 0.00273 2.50169 R9 2.84940 0.00019 0.00000 0.00024 0.00024 2.84964 R10 2.58544 0.00022 0.00000 0.00183 0.00183 2.58727 R11 2.40826 0.00008 0.00000 -0.00355 -0.00355 2.40471 R12 2.05922 0.00003 0.00000 0.00025 0.00025 2.05947 R13 2.06911 -0.00004 0.00000 0.00001 0.00001 2.06912 R14 2.88298 0.00019 0.00000 0.00029 0.00029 2.88327 R15 2.05892 -0.00001 0.00000 -0.00018 -0.00018 2.05874 R16 2.05746 0.00002 0.00000 0.00011 0.00011 2.05757 R17 2.05877 0.00001 0.00000 0.00000 0.00000 2.05877 R18 2.63657 -0.00019 0.00000 -0.00151 -0.00151 2.63506 R19 1.83113 0.00010 0.00000 -0.00010 -0.00010 1.83103 R20 2.68102 0.00001 0.00000 -0.00050 -0.00050 2.68051 A1 1.88767 0.00001 0.00000 -0.00021 -0.00021 1.88746 A2 1.90211 -0.00001 0.00000 0.00017 0.00017 1.90228 A3 1.91095 -0.00003 0.00000 -0.00028 -0.00028 1.91068 A4 1.90782 -0.00003 0.00000 -0.00033 -0.00033 1.90749 A5 1.91736 -0.00001 0.00000 -0.00038 -0.00038 1.91698 A6 1.93718 0.00008 0.00000 0.00100 0.00100 1.93817 A7 1.93754 -0.00004 0.00000 -0.00107 -0.00107 1.93647 A8 2.03640 0.00006 0.00000 0.00149 0.00149 2.03789 A9 1.91914 0.00000 0.00000 0.00016 0.00015 1.91929 A10 1.83314 0.00002 0.00000 0.00003 0.00003 1.83317 A11 1.90452 -0.00003 0.00000 -0.00108 -0.00108 1.90344 A12 1.82607 0.00000 0.00000 0.00040 0.00040 1.82646 A13 1.50883 -0.00009 0.00000 -0.00083 -0.00083 1.50800 A14 2.04856 0.00014 0.00000 0.00368 0.00368 2.05224 A15 2.06669 0.00012 0.00000 0.00117 0.00117 2.06785 A16 1.98760 0.00007 0.00000 -0.00030 -0.00030 1.98730 A17 1.94165 0.00001 0.00000 -0.00030 -0.00030 1.94135 A18 1.88572 -0.00022 0.00000 -0.00307 -0.00307 1.88264 A19 2.34948 0.00006 0.00000 0.00060 0.00059 2.35007 A20 1.88819 -0.00015 0.00000 -0.00257 -0.00257 1.88562 A21 1.89442 -0.00004 0.00000 0.00052 0.00052 1.89494 A22 1.97640 0.00031 0.00000 0.00407 0.00407 1.98047 A23 1.86040 0.00003 0.00000 -0.00111 -0.00111 1.85929 A24 1.91974 -0.00007 0.00000 -0.00132 -0.00132 1.91841 A25 1.92073 -0.00009 0.00000 0.00009 0.00008 1.92081 A26 1.95423 0.00003 0.00000 0.00125 0.00125 1.95548 A27 1.92342 -0.00001 0.00000 -0.00167 -0.00167 1.92175 A28 1.93409 0.00006 0.00000 0.00131 0.00130 1.93540 A29 1.88338 -0.00004 0.00000 -0.00140 -0.00140 1.88198 A30 1.87746 0.00000 0.00000 0.00087 0.00087 1.87833 A31 1.88904 -0.00003 0.00000 -0.00043 -0.00043 1.88861 A32 1.82988 0.00003 0.00000 -0.00002 -0.00002 1.82986 A33 1.63363 0.00002 0.00000 0.00050 0.00050 1.63413 A34 1.96242 0.00015 0.00000 -0.00209 -0.00209 1.96032 A35 1.81193 0.00003 0.00000 -0.00243 -0.00243 1.80950 D1 -1.04181 -0.00002 0.00000 -0.00244 -0.00244 -1.04425 D2 1.05712 0.00001 0.00000 -0.00216 -0.00216 1.05496 D3 3.13212 0.00004 0.00000 -0.00049 -0.00049 3.13163 D4 1.02878 -0.00004 0.00000 -0.00309 -0.00309 1.02569 D5 3.12771 -0.00001 0.00000 -0.00281 -0.00281 3.12490 D6 -1.08047 0.00003 0.00000 -0.00114 -0.00114 -1.08161 D7 3.14076 -0.00004 0.00000 -0.00311 -0.00311 3.13765 D8 -1.04350 -0.00001 0.00000 -0.00283 -0.00283 -1.04633 D9 1.03150 0.00003 0.00000 -0.00115 -0.00116 1.03035 D10 2.63023 -0.00001 0.00000 -0.00067 -0.00067 2.62956 D11 -1.64360 0.00005 0.00000 -0.00082 -0.00082 -1.64442 D12 0.67042 0.00000 0.00000 -0.00004 -0.00004 0.67039 D13 -1.49927 -0.00001 0.00000 -0.00106 -0.00106 -1.50033 D14 0.51009 0.00004 0.00000 -0.00121 -0.00121 0.50888 D15 2.82411 0.00000 0.00000 -0.00043 -0.00043 2.82368 D16 0.50564 -0.00005 0.00000 -0.00209 -0.00209 0.50355 D17 2.51500 0.00001 0.00000 -0.00224 -0.00224 2.51276 D18 -1.45417 -0.00003 0.00000 -0.00146 -0.00146 -1.45563 D19 -2.93018 -0.00006 0.00000 -0.00132 -0.00132 -2.93150 D20 1.22400 0.00001 0.00000 0.00061 0.00061 1.22461 D21 -0.73028 0.00001 0.00000 0.00083 0.00084 -0.72944 D22 -0.18449 0.00000 0.00000 0.00322 0.00322 -0.18128 D23 -2.25177 -0.00013 0.00000 -0.00041 -0.00041 -2.25219 D24 1.89538 0.00009 0.00000 0.00410 0.00410 1.89948 D25 2.85644 0.00001 0.00000 0.02450 0.02450 2.88094 D26 0.84421 0.00008 0.00000 0.02689 0.02689 0.87110 D27 -1.29414 0.00002 0.00000 0.02367 0.02366 -1.27048 D28 -1.70237 0.00002 0.00000 0.02524 0.02524 -1.67714 D29 2.56858 0.00008 0.00000 0.02763 0.02762 2.59621 D30 0.43023 0.00002 0.00000 0.02440 0.02440 0.45462 D31 0.46411 -0.00008 0.00000 0.02232 0.02232 0.48643 D32 -1.54812 -0.00002 0.00000 0.02471 0.02471 -1.52341 D33 2.59671 -0.00008 0.00000 0.02148 0.02148 2.61819 D34 0.77223 0.00000 0.00000 -0.00423 -0.00423 0.76800 D35 -0.93379 0.00005 0.00000 -0.00358 -0.00358 -0.93737 D36 -3.12763 0.00010 0.00000 -0.00081 -0.00081 -3.12843 D37 -0.22882 0.00000 0.00000 -0.00300 -0.00300 -0.23182 D38 1.00538 0.00010 0.00000 0.03135 0.03135 1.03673 D39 3.10184 0.00006 0.00000 0.02928 0.02928 3.13112 D40 -1.09087 0.00005 0.00000 0.02850 0.02850 -1.06237 D41 3.12030 0.00007 0.00000 0.02988 0.02988 -3.13301 D42 -1.06643 0.00002 0.00000 0.02781 0.02781 -1.03862 D43 1.02404 0.00002 0.00000 0.02703 0.02703 1.05107 D44 -1.11828 0.00001 0.00000 0.02778 0.02778 -1.09050 D45 0.97817 -0.00004 0.00000 0.02571 0.02571 1.00389 D46 3.06865 -0.00005 0.00000 0.02493 0.02493 3.09358 D47 0.55218 -0.00001 0.00000 0.00064 0.00064 0.55282 D48 0.86268 0.00032 0.00000 0.05072 0.05072 0.91340 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.106871 0.001800 NO RMS Displacement 0.020604 0.001200 NO Predicted change in Energy=-1.557791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271432 -0.198498 1.846293 2 1 0 0.655846 0.315935 2.584022 3 1 0 1.748078 -1.047055 2.334769 4 1 0 2.035844 0.483997 1.485963 5 6 0 0.399625 -0.683108 0.713324 6 1 0 -0.367540 -1.373786 1.077575 7 6 0 -0.377971 0.399008 -0.082263 8 1 0 -0.291597 -0.420074 -1.118695 9 6 0 -1.793543 0.696547 0.343866 10 1 0 -2.095451 1.635243 -0.120271 11 1 0 -1.803736 0.866405 1.425495 12 6 0 -2.782794 -0.405951 -0.021960 13 1 0 -2.517854 -1.360139 0.432140 14 1 0 -3.782149 -0.140470 0.319125 15 1 0 -2.819150 -0.552953 -1.100839 16 8 0 1.190806 -1.341634 -0.257596 17 8 0 0.351276 -1.491230 -1.360862 18 1 0 1.512094 0.788256 -1.499091 19 8 0 0.242671 1.591860 -0.339948 20 8 0 1.584094 1.419764 -0.767751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089876 0.000000 3 H 1.088967 1.764324 0.000000 4 H 1.086261 1.771545 1.774091 0.000000 5 C 1.509474 2.136176 2.140062 2.153211 0.000000 6 H 2.158346 2.484322 2.482565 3.065027 1.094649 7 C 2.607081 2.860901 3.528913 2.879767 1.551963 8 H 3.359063 3.892232 4.059531 3.608125 1.975669 9 C 3.528804 3.341058 4.421190 4.001721 2.617238 10 H 4.308813 4.077181 5.290997 4.579623 3.506427 11 H 3.281424 2.773940 4.135636 3.859049 2.786212 12 C 4.468797 4.374530 5.147231 5.126901 3.277995 13 H 4.208078 4.184757 4.681474 5.024694 3.008176 14 H 5.279610 5.003385 5.955513 5.966616 4.235220 15 H 5.054115 5.138945 5.736472 5.598015 3.697112 16 O 2.395748 3.332943 2.667899 2.662145 1.415030 17 O 3.578223 4.349795 3.975680 3.852752 2.226577 18 H 3.496168 4.198578 4.257057 3.045888 2.880500 19 O 3.007221 3.216877 4.047744 2.788687 2.511871 20 O 3.090267 3.648899 3.967078 2.481726 2.831717 6 7 8 9 10 6 H 0.000000 7 C 2.118521 0.000000 8 H 2.395607 1.323837 0.000000 9 C 2.618795 1.507966 2.375241 0.000000 10 H 3.670798 2.116473 2.911197 1.089826 0.000000 11 H 2.683684 2.127111 3.227149 1.094932 1.750886 12 C 2.824736 2.536684 2.721963 1.525761 2.156056 13 H 2.245133 2.817500 2.871416 2.182286 3.075043 14 H 3.708890 3.469953 3.785427 2.157721 2.488207 15 H 3.380775 2.811241 2.531106 2.168015 2.504686 16 O 2.052354 2.349817 1.946351 3.663643 4.436230 17 O 2.544890 2.395749 1.272519 3.506097 4.159371 18 H 3.853136 2.394005 2.204102 3.785782 3.953848 19 O 3.343169 1.369122 2.222559 2.327092 2.348820 20 O 3.875310 2.315500 2.650733 3.628660 3.742287 11 12 13 14 15 11 H 0.000000 12 C 2.161614 0.000000 13 H 2.540515 1.089438 0.000000 14 H 2.480317 1.088821 1.760343 0.000000 15 H 3.070506 1.089454 1.758509 1.764599 0.000000 16 O 4.083566 4.089074 3.772299 5.148368 4.172867 17 O 4.238668 3.576714 3.385846 4.661772 3.316561 18 H 4.421995 4.696180 4.958401 5.674280 4.551606 19 O 2.798366 3.639478 4.114719 4.431086 3.814960 20 O 4.073564 4.791571 5.098390 5.693171 4.836436 16 17 18 19 20 16 O 0.000000 17 O 1.394412 0.000000 18 H 2.486155 2.561769 0.000000 19 O 3.084012 3.249538 1.897584 0.000000 20 O 2.835534 3.216443 0.968940 1.418467 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294314 -0.207519 1.821951 2 1 0 0.694243 0.317035 2.565314 3 1 0 1.763508 -1.062328 2.306726 4 1 0 2.064876 0.463067 1.452474 5 6 0 0.403497 -0.680814 0.699031 6 1 0 -0.369897 -1.359534 1.072471 7 6 0 -0.366395 0.411538 -0.090034 8 1 0 -0.303112 -0.410231 -1.126005 9 6 0 -1.772824 0.730610 0.350544 10 1 0 -2.065718 1.672998 -0.111884 11 1 0 -1.769056 0.902166 1.431946 12 6 0 -2.782081 -0.357655 -0.003046 13 1 0 -2.526485 -1.315001 0.449761 14 1 0 -3.773737 -0.076920 0.348148 15 1 0 -2.832022 -0.505664 -1.081243 16 8 0 1.174536 -1.352381 -0.279133 17 8 0 0.321258 -1.491133 -1.373230 18 1 0 1.514118 0.770722 -1.527366 19 8 0 0.269052 1.594701 -0.356172 20 8 0 1.603181 1.402154 -0.797841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8329296 1.3310845 1.1765436 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9895443765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9769119872 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004236 0.001736 0.000832 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812144570 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000000677 0.000000378 0.000020499 2 1 0.000009330 0.000000193 0.000001271 3 1 0.000003888 0.000000634 -0.000002057 4 1 0.000008633 0.000015931 -0.000014559 5 6 -0.000010602 0.000021787 -0.000002694 6 1 -0.000013427 -0.000003376 -0.000010142 7 6 -0.000010793 0.000013286 -0.000008927 8 1 0.000017088 -0.000051408 -0.000006560 9 6 -0.000006244 0.000009032 -0.000005430 10 1 0.000019116 0.000008066 0.000005123 11 1 -0.000020044 -0.000012566 0.000001961 12 6 -0.000002066 0.000010755 -0.000010892 13 1 0.000026634 -0.000008412 -0.000009237 14 1 0.000003538 -0.000013936 0.000019006 15 1 -0.000011519 0.000014808 -0.000003034 16 8 0.000053818 0.000058498 0.000044524 17 8 -0.000078755 0.000014406 -0.000071070 18 1 -0.000004767 -0.000112661 0.000076370 19 8 -0.000015855 -0.000036823 0.000032359 20 8 0.000032703 0.000071409 -0.000056510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112661 RMS 0.000031315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237503 RMS 0.000037488 Search for a saddle point. Step number 16 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 6 7 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08420 0.00128 0.00161 0.00258 0.00556 Eigenvalues --- 0.00863 0.01380 0.01956 0.02513 0.03135 Eigenvalues --- 0.03409 0.03665 0.03785 0.04361 0.04451 Eigenvalues --- 0.04475 0.04558 0.04965 0.06059 0.07101 Eigenvalues --- 0.07204 0.09179 0.10591 0.11230 0.12077 Eigenvalues --- 0.12286 0.13238 0.14352 0.15107 0.15445 Eigenvalues --- 0.16039 0.17073 0.18634 0.19878 0.20940 Eigenvalues --- 0.23590 0.25489 0.27202 0.27683 0.29425 Eigenvalues --- 0.30096 0.30755 0.31856 0.32658 0.32853 Eigenvalues --- 0.32964 0.33018 0.33120 0.33312 0.33498 Eigenvalues --- 0.33755 0.34489 0.44619 0.46485 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73521 -0.58880 -0.13535 0.11313 0.10874 A19 R6 A33 D12 D20 1 -0.08487 0.06704 -0.06527 -0.05762 -0.05719 RFO step: Lambda0=6.405085861D-08 Lambda=-7.78082955D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00841892 RMS(Int)= 0.00006466 Iteration 2 RMS(Cart)= 0.00006630 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00000 0.00000 -0.00002 -0.00002 2.05955 R2 2.05785 0.00000 0.00000 -0.00001 -0.00001 2.05784 R3 2.05274 0.00002 0.00000 0.00008 0.00008 2.05282 R4 2.85249 0.00002 0.00000 0.00005 0.00005 2.85254 R5 2.06859 0.00001 0.00000 0.00007 0.00007 2.06866 R6 2.93279 -0.00005 0.00000 0.00000 0.00000 2.93278 R7 2.67402 0.00000 0.00000 0.00009 0.00009 2.67410 R8 2.50169 0.00001 0.00000 -0.00142 -0.00142 2.50027 R9 2.84964 -0.00001 0.00000 0.00007 0.00007 2.84972 R10 2.58727 -0.00007 0.00000 -0.00046 -0.00046 2.58680 R11 2.40471 -0.00005 0.00000 0.00206 0.00206 2.40678 R12 2.05947 0.00000 0.00000 -0.00006 -0.00006 2.05942 R13 2.06912 0.00000 0.00000 -0.00007 -0.00007 2.06905 R14 2.88327 -0.00001 0.00000 0.00007 0.00007 2.88334 R15 2.05874 0.00001 0.00000 0.00010 0.00010 2.05884 R16 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63506 0.00008 0.00000 0.00048 0.00048 2.63554 R19 1.83103 0.00001 0.00000 0.00015 0.00015 1.83118 R20 2.68051 0.00002 0.00000 0.00021 0.00021 2.68072 A1 1.88746 0.00000 0.00000 0.00005 0.00005 1.88751 A2 1.90228 0.00000 0.00000 -0.00006 -0.00006 1.90222 A3 1.91068 0.00001 0.00000 0.00008 0.00008 1.91076 A4 1.90749 0.00000 0.00000 0.00009 0.00009 1.90758 A5 1.91698 0.00000 0.00000 0.00007 0.00007 1.91705 A6 1.93817 -0.00001 0.00000 -0.00022 -0.00022 1.93795 A7 1.93647 0.00001 0.00000 0.00046 0.00046 1.93693 A8 2.03789 0.00000 0.00000 -0.00020 -0.00020 2.03770 A9 1.91929 0.00000 0.00000 -0.00009 -0.00009 1.91921 A10 1.83317 0.00000 0.00000 0.00003 0.00003 1.83320 A11 1.90344 0.00001 0.00000 0.00010 0.00010 1.90353 A12 1.82646 -0.00002 0.00000 -0.00032 -0.00032 1.82615 A13 1.50800 0.00002 0.00000 0.00035 0.00035 1.50835 A14 2.05224 0.00001 0.00000 -0.00078 -0.00078 2.05146 A15 2.06785 -0.00007 0.00000 -0.00019 -0.00019 2.06767 A16 1.98730 -0.00002 0.00000 0.00021 0.00021 1.98751 A17 1.94135 -0.00003 0.00000 -0.00065 -0.00065 1.94070 A18 1.88264 0.00007 0.00000 0.00088 0.00088 1.88352 A19 2.35007 0.00002 0.00000 -0.00028 -0.00028 2.34979 A20 1.88562 0.00002 0.00000 0.00060 0.00060 1.88622 A21 1.89494 0.00002 0.00000 0.00002 0.00002 1.89496 A22 1.98047 -0.00005 0.00000 -0.00118 -0.00118 1.97929 A23 1.85929 -0.00001 0.00000 0.00027 0.00027 1.85956 A24 1.91841 0.00002 0.00000 0.00056 0.00056 1.91897 A25 1.92081 0.00001 0.00000 -0.00016 -0.00016 1.92066 A26 1.95548 -0.00002 0.00000 -0.00063 -0.00063 1.95485 A27 1.92175 0.00001 0.00000 0.00057 0.00057 1.92232 A28 1.93540 0.00000 0.00000 -0.00029 -0.00029 1.93511 A29 1.88198 0.00000 0.00000 0.00034 0.00034 1.88232 A30 1.87833 0.00001 0.00000 -0.00009 -0.00009 1.87824 A31 1.88861 0.00000 0.00000 0.00012 0.00012 1.88874 A32 1.82986 0.00001 0.00000 -0.00002 -0.00002 1.82985 A33 1.63413 -0.00004 0.00000 -0.00035 -0.00035 1.63377 A34 1.96032 -0.00016 0.00000 0.00086 0.00086 1.96118 A35 1.80950 -0.00003 0.00000 0.00095 0.00095 1.81045 D1 -1.04425 0.00000 0.00000 0.00087 0.00087 -1.04338 D2 1.05496 0.00001 0.00000 0.00113 0.00113 1.05609 D3 3.13163 -0.00001 0.00000 0.00051 0.00051 3.13214 D4 1.02569 0.00001 0.00000 0.00102 0.00102 1.02671 D5 3.12490 0.00002 0.00000 0.00128 0.00128 3.12618 D6 -1.08161 -0.00001 0.00000 0.00066 0.00066 -1.08095 D7 3.13765 0.00000 0.00000 0.00104 0.00104 3.13869 D8 -1.04633 0.00001 0.00000 0.00130 0.00130 -1.04503 D9 1.03035 -0.00001 0.00000 0.00067 0.00067 1.03102 D10 2.62956 -0.00001 0.00000 0.00083 0.00083 2.63039 D11 -1.64442 -0.00003 0.00000 0.00112 0.00112 -1.64329 D12 0.67039 0.00002 0.00000 0.00141 0.00141 0.67179 D13 -1.50033 0.00000 0.00000 0.00131 0.00131 -1.49901 D14 0.50888 -0.00001 0.00000 0.00161 0.00161 0.51049 D15 2.82368 0.00003 0.00000 0.00189 0.00189 2.82558 D16 0.50355 0.00000 0.00000 0.00130 0.00130 0.50485 D17 2.51276 -0.00001 0.00000 0.00160 0.00160 2.51435 D18 -1.45563 0.00003 0.00000 0.00188 0.00188 -1.45374 D19 -2.93150 0.00000 0.00000 -0.00034 -0.00034 -2.93184 D20 1.22461 -0.00001 0.00000 -0.00091 -0.00091 1.22369 D21 -0.72944 -0.00001 0.00000 -0.00083 -0.00083 -0.73028 D22 -0.18128 0.00002 0.00000 -0.00183 -0.00183 -0.18310 D23 -2.25219 0.00000 0.00000 -0.00117 -0.00117 -2.25336 D24 1.89948 -0.00005 0.00000 -0.00198 -0.00198 1.89750 D25 2.88094 -0.00003 0.00000 -0.01111 -0.01111 2.86983 D26 0.87110 -0.00003 0.00000 -0.01175 -0.01175 0.85935 D27 -1.27048 -0.00002 0.00000 -0.01076 -0.01076 -1.28124 D28 -1.67714 0.00000 0.00000 -0.01096 -0.01096 -1.68810 D29 2.59621 -0.00001 0.00000 -0.01159 -0.01159 2.58461 D30 0.45462 0.00000 0.00000 -0.01060 -0.01060 0.44402 D31 0.48643 -0.00001 0.00000 -0.01100 -0.01100 0.47543 D32 -1.52341 -0.00001 0.00000 -0.01163 -0.01163 -1.53504 D33 2.61819 0.00000 0.00000 -0.01064 -0.01064 2.60755 D34 0.76800 -0.00007 0.00000 -0.00034 -0.00034 0.76766 D35 -0.93737 -0.00005 0.00000 -0.00030 -0.00030 -0.93766 D36 -3.12843 -0.00005 0.00000 -0.00075 -0.00075 -3.12918 D37 -0.23182 -0.00002 0.00000 0.00147 0.00147 -0.23035 D38 1.03673 -0.00002 0.00000 -0.01102 -0.01102 1.02572 D39 3.13112 -0.00002 0.00000 -0.01061 -0.01061 3.12051 D40 -1.06237 -0.00001 0.00000 -0.01027 -0.01027 -1.07265 D41 -3.13301 -0.00002 0.00000 -0.01066 -0.01066 3.13952 D42 -1.03862 -0.00002 0.00000 -0.01025 -0.01025 -1.04888 D43 1.05107 -0.00001 0.00000 -0.00991 -0.00991 1.04116 D44 -1.09050 -0.00001 0.00000 -0.01010 -0.01010 -1.10060 D45 1.00389 -0.00001 0.00000 -0.00969 -0.00969 0.99419 D46 3.09358 0.00000 0.00000 -0.00935 -0.00935 3.08422 D47 0.55282 0.00001 0.00000 -0.00010 -0.00010 0.55272 D48 0.91340 -0.00024 0.00000 -0.02016 -0.02016 0.89324 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.042001 0.001800 NO RMS Displacement 0.008415 0.001200 NO Predicted change in Energy=-3.868200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273087 -0.193928 1.846209 2 1 0 0.657574 0.320280 2.584138 3 1 0 1.752288 -1.040787 2.335121 4 1 0 2.035453 0.489748 1.483654 5 6 0 0.400656 -0.681860 0.715114 6 1 0 -0.365356 -1.372979 1.081068 7 6 0 -0.378919 0.397948 -0.081669 8 1 0 -0.294008 -0.422673 -1.116042 9 6 0 -1.793792 0.695063 0.347211 10 1 0 -2.094306 1.638143 -0.108800 11 1 0 -1.803532 0.855360 1.430263 12 6 0 -2.784124 -0.403410 -0.027826 13 1 0 -2.513638 -1.363727 0.409914 14 1 0 -3.781530 -0.145189 0.324337 15 1 0 -2.827784 -0.534269 -1.108512 16 8 0 1.191836 -1.340701 -0.255659 17 8 0 0.350962 -1.493976 -1.357720 18 1 0 1.512341 0.770728 -1.490739 19 8 0 0.240901 1.590038 -0.343522 20 8 0 1.581873 1.418308 -0.773243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089865 0.000000 3 H 1.088963 1.764345 0.000000 4 H 1.086306 1.771535 1.774180 0.000000 5 C 1.509500 2.136245 2.140131 2.153110 0.000000 6 H 2.158726 2.484498 2.483428 3.065242 1.094688 7 C 2.606943 2.861271 3.528863 2.878864 1.551961 8 H 3.359024 3.892148 4.059547 3.607952 1.975568 9 C 3.527470 3.339685 4.420367 3.999596 2.616652 10 H 4.303240 4.069584 5.286369 4.572705 3.505150 11 H 3.277132 2.770339 4.130132 3.856725 2.780814 12 C 4.474019 4.380795 5.154493 5.129388 3.282121 13 H 4.215525 4.197584 4.691357 5.028172 3.008520 14 H 5.278979 5.002899 5.955542 5.965270 4.234548 15 H 5.065901 5.149139 5.752584 5.605266 3.710824 16 O 2.395733 3.332978 2.667620 2.662225 1.415075 17 O 3.578491 4.350147 3.975697 3.853060 2.226801 18 H 3.481813 4.187857 4.239854 3.033085 2.865596 19 O 3.007135 3.218244 4.047302 2.787405 2.511523 20 O 3.091307 3.651301 3.967129 2.482245 2.832169 6 7 8 9 10 6 H 0.000000 7 C 2.118566 0.000000 8 H 2.394883 1.323086 0.000000 9 C 2.618353 1.508005 2.374825 0.000000 10 H 3.670410 2.116925 2.915917 1.089796 0.000000 11 H 2.675029 2.127130 3.224236 1.094894 1.751003 12 C 2.831987 2.535761 2.717584 1.525796 2.156466 13 H 2.250700 2.811081 2.853223 2.181909 3.075082 14 H 3.708147 3.469524 3.783450 2.158159 2.492911 15 H 3.400183 2.814316 2.536243 2.167839 2.501358 16 O 2.052492 2.349563 1.946989 3.663572 4.437771 17 O 2.544688 2.395915 1.273611 3.506943 4.165250 18 H 3.838673 2.387741 2.197157 3.783424 3.958543 19 O 3.343123 1.368876 2.221243 2.327674 2.347466 20 O 3.875752 2.316056 2.650595 3.629547 3.742206 11 12 13 14 15 11 H 0.000000 12 C 2.161501 0.000000 13 H 2.543562 1.089490 0.000000 14 H 2.477226 1.088813 1.760598 0.000000 15 H 3.070105 1.089455 1.758495 1.764673 0.000000 16 O 4.078878 4.091293 3.764844 5.147816 4.187485 17 O 4.234864 3.575852 3.368594 4.661119 3.329800 18 H 4.419777 4.688105 4.937295 5.670844 4.548164 19 O 2.804598 3.636519 4.108512 4.431365 3.809818 20 O 4.078396 4.789179 5.090460 5.693443 4.834256 16 17 18 19 20 16 O 0.000000 17 O 1.394668 0.000000 18 H 2.467038 2.548603 0.000000 19 O 3.082406 3.248361 1.898403 0.000000 20 O 2.834105 3.215300 0.969018 1.418576 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299054 -0.198178 1.820824 2 1 0 0.699401 0.326658 2.564308 3 1 0 1.772554 -1.049914 2.306812 4 1 0 2.066219 0.473944 1.446967 5 6 0 0.406670 -0.677796 0.701804 6 1 0 -0.364201 -1.357302 1.079127 7 6 0 -0.367677 0.409969 -0.089233 8 1 0 -0.306221 -0.414988 -1.121815 9 6 0 -1.773183 0.727603 0.355446 10 1 0 -2.066331 1.673230 -0.100085 11 1 0 -1.767832 0.891434 1.438000 12 6 0 -2.782689 -0.358511 -0.004147 13 1 0 -2.520015 -1.321023 0.433529 14 1 0 -3.772237 -0.085673 0.358988 15 1 0 -2.841005 -0.492175 -1.083798 16 8 0 1.177226 -1.350370 -0.276115 17 8 0 0.321268 -1.495700 -1.367588 18 1 0 1.511508 0.752609 -1.521913 19 8 0 0.265045 1.592708 -0.362387 20 8 0 1.598349 1.401447 -0.807446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8339518 1.3304667 1.1768499 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 520.0285561511 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 = 520.0159241512 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001519 -0.000740 -0.000727 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812146367 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000001089 0.000001369 0.000002482 2 1 0.000002202 -0.000001556 0.000000308 3 1 0.000002539 0.000000867 -0.000001662 4 1 -0.000000979 -0.000003693 0.000006320 5 6 -0.000005556 -0.000003925 0.000002347 6 1 -0.000001435 0.000002589 -0.000000568 7 6 -0.000004413 0.000002316 -0.000013917 8 1 -0.000019744 0.000007071 0.000011622 9 6 0.000000441 -0.000001122 -0.000002135 10 1 -0.000000329 -0.000000997 0.000000745 11 1 -0.000000053 -0.000002456 0.000002722 12 6 0.000008221 0.000002185 0.000003277 13 1 -0.000001019 -0.000001208 -0.000001685 14 1 0.000000973 0.000000565 0.000001322 15 1 0.000000318 0.000001734 0.000000386 16 8 -0.000011463 -0.000061855 0.000022058 17 8 0.000022077 -0.000000662 -0.000008131 18 1 0.000017467 0.000102339 -0.000040964 19 8 0.000000461 0.000001139 0.000011760 20 8 -0.000008619 -0.000044699 0.000003715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102339 RMS 0.000018588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211716 RMS 0.000032725 Search for a saddle point. Step number 17 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 6 7 8 9 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08466 0.00095 0.00169 0.00268 0.00451 Eigenvalues --- 0.00827 0.01529 0.02320 0.02565 0.03139 Eigenvalues --- 0.03409 0.03674 0.03787 0.04362 0.04452 Eigenvalues --- 0.04476 0.04558 0.04969 0.06069 0.07101 Eigenvalues --- 0.07208 0.09196 0.10596 0.11238 0.12077 Eigenvalues --- 0.12287 0.13242 0.14353 0.15109 0.15447 Eigenvalues --- 0.16040 0.17095 0.18642 0.19881 0.20964 Eigenvalues --- 0.23594 0.25499 0.27202 0.27690 0.29431 Eigenvalues --- 0.30103 0.30780 0.31858 0.32680 0.32855 Eigenvalues --- 0.32964 0.33019 0.33121 0.33315 0.33499 Eigenvalues --- 0.33756 0.34490 0.44789 0.46662 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73605 -0.58889 -0.13573 0.11218 0.10836 A19 R6 A33 D20 D27 1 -0.08500 0.06709 -0.06537 -0.05850 -0.05832 RFO step: Lambda0=1.235620412D-08 Lambda=-1.73923549D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178790 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 0.00000 0.00000 2.05954 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05282 0.00000 0.00000 -0.00001 -0.00001 2.05281 R4 2.85254 0.00001 0.00000 0.00002 0.00002 2.85256 R5 2.06866 0.00000 0.00000 0.00003 0.00003 2.06869 R6 2.93278 0.00003 0.00000 0.00001 0.00001 2.93279 R7 2.67410 0.00000 0.00000 -0.00009 -0.00009 2.67402 R8 2.50027 0.00000 0.00000 0.00042 0.00042 2.50069 R9 2.84972 -0.00001 0.00000 0.00002 0.00002 2.84973 R10 2.58680 0.00006 0.00000 0.00014 0.00014 2.58694 R11 2.40678 0.00004 0.00000 -0.00066 -0.00066 2.40611 R12 2.05942 0.00000 0.00000 0.00000 0.00000 2.05941 R13 2.06905 0.00000 0.00000 0.00001 0.00001 2.06905 R14 2.88334 -0.00001 0.00000 -0.00002 -0.00002 2.88332 R15 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63554 0.00000 0.00000 -0.00010 -0.00010 2.63544 R19 1.83118 -0.00004 0.00000 -0.00011 -0.00011 1.83107 R20 2.68072 0.00002 0.00000 -0.00002 -0.00002 2.68070 A1 1.88751 0.00000 0.00000 0.00000 0.00000 1.88752 A2 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90220 A3 1.91076 0.00000 0.00000 0.00005 0.00005 1.91080 A4 1.90758 0.00000 0.00000 -0.00006 -0.00006 1.90752 A5 1.91705 0.00000 0.00000 0.00002 0.00002 1.91707 A6 1.93795 0.00000 0.00000 0.00000 0.00000 1.93795 A7 1.93693 0.00001 0.00000 -0.00005 -0.00005 1.93688 A8 2.03770 -0.00001 0.00000 0.00000 0.00000 2.03770 A9 1.91921 0.00000 0.00000 0.00003 0.00003 1.91924 A10 1.83320 -0.00001 0.00000 -0.00020 -0.00020 1.83300 A11 1.90353 -0.00001 0.00000 -0.00001 -0.00001 1.90352 A12 1.82615 0.00002 0.00000 0.00024 0.00024 1.82638 A13 1.50835 -0.00001 0.00000 -0.00017 -0.00017 1.50818 A14 2.05146 -0.00003 0.00000 -0.00025 -0.00025 2.05121 A15 2.06767 0.00006 0.00000 0.00018 0.00018 2.06785 A16 1.98751 0.00001 0.00000 -0.00010 -0.00010 1.98741 A17 1.94070 0.00003 0.00000 0.00053 0.00053 1.94123 A18 1.88352 -0.00004 0.00000 -0.00013 -0.00013 1.88340 A19 2.34979 -0.00001 0.00000 0.00019 0.00019 2.34998 A20 1.88622 0.00000 0.00000 0.00008 0.00008 1.88630 A21 1.89496 0.00000 0.00000 -0.00001 -0.00001 1.89495 A22 1.97929 0.00000 0.00000 -0.00005 -0.00005 1.97923 A23 1.85956 0.00000 0.00000 0.00001 0.00001 1.85957 A24 1.91897 0.00000 0.00000 0.00005 0.00005 1.91902 A25 1.92066 0.00000 0.00000 -0.00007 -0.00007 1.92058 A26 1.95485 0.00000 0.00000 -0.00004 -0.00004 1.95481 A27 1.92232 0.00000 0.00000 0.00002 0.00002 1.92234 A28 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A29 1.88232 0.00000 0.00000 0.00002 0.00002 1.88235 A30 1.87824 0.00000 0.00000 -0.00001 -0.00001 1.87823 A31 1.88874 0.00000 0.00000 0.00001 0.00001 1.88875 A32 1.82985 -0.00001 0.00000 0.00000 0.00000 1.82984 A33 1.63377 0.00002 0.00000 0.00011 0.00011 1.63388 A34 1.96118 0.00021 0.00000 -0.00028 -0.00028 1.96090 A35 1.81045 0.00005 0.00000 -0.00037 -0.00037 1.81008 D1 -1.04338 0.00000 0.00000 -0.00022 -0.00022 -1.04360 D2 1.05609 -0.00001 0.00000 -0.00053 -0.00053 1.05555 D3 3.13214 0.00001 0.00000 -0.00020 -0.00020 3.13194 D4 1.02671 0.00000 0.00000 -0.00018 -0.00018 1.02653 D5 3.12618 -0.00001 0.00000 -0.00049 -0.00049 3.12569 D6 -1.08095 0.00001 0.00000 -0.00015 -0.00015 -1.08111 D7 3.13869 0.00000 0.00000 -0.00024 -0.00024 3.13845 D8 -1.04503 -0.00001 0.00000 -0.00055 -0.00055 -1.04558 D9 1.03102 0.00001 0.00000 -0.00021 -0.00021 1.03081 D10 2.63039 0.00001 0.00000 -0.00034 -0.00034 2.63005 D11 -1.64329 0.00001 0.00000 -0.00059 -0.00059 -1.64388 D12 0.67179 -0.00003 0.00000 -0.00088 -0.00088 0.67091 D13 -1.49901 0.00001 0.00000 -0.00057 -0.00057 -1.49958 D14 0.51049 0.00001 0.00000 -0.00081 -0.00081 0.50968 D15 2.82558 -0.00003 0.00000 -0.00110 -0.00110 2.82447 D16 0.50485 0.00000 0.00000 -0.00056 -0.00056 0.50429 D17 2.51435 0.00000 0.00000 -0.00081 -0.00081 2.51354 D18 -1.45374 -0.00004 0.00000 -0.00110 -0.00110 -1.45485 D19 -2.93184 0.00001 0.00000 0.00029 0.00029 -2.93155 D20 1.22369 0.00001 0.00000 0.00034 0.00034 1.22403 D21 -0.73028 0.00001 0.00000 0.00046 0.00046 -0.72981 D22 -0.18310 -0.00002 0.00000 0.00070 0.00070 -0.18240 D23 -2.25336 0.00002 0.00000 0.00108 0.00108 -2.25228 D24 1.89750 0.00005 0.00000 0.00091 0.00091 1.89841 D25 2.86983 0.00001 0.00000 -0.00104 -0.00104 2.86879 D26 0.85935 0.00001 0.00000 -0.00108 -0.00108 0.85827 D27 -1.28124 0.00001 0.00000 -0.00095 -0.00095 -1.28218 D28 -1.68810 -0.00001 0.00000 -0.00144 -0.00144 -1.68954 D29 2.58461 -0.00001 0.00000 -0.00149 -0.00149 2.58312 D30 0.44402 -0.00001 0.00000 -0.00135 -0.00135 0.44267 D31 0.47543 0.00000 0.00000 -0.00092 -0.00092 0.47451 D32 -1.53504 0.00000 0.00000 -0.00097 -0.00097 -1.53601 D33 2.60755 0.00001 0.00000 -0.00083 -0.00083 2.60672 D34 0.76766 0.00007 0.00000 0.00057 0.00057 0.76823 D35 -0.93766 0.00004 0.00000 0.00038 0.00038 -0.93728 D36 -3.12918 0.00004 0.00000 0.00023 0.00023 -3.12895 D37 -0.23035 0.00003 0.00000 -0.00046 -0.00046 -0.23082 D38 1.02572 0.00000 0.00000 0.00002 0.00002 1.02573 D39 3.12051 0.00000 0.00000 0.00003 0.00003 3.12054 D40 -1.07265 0.00000 0.00000 0.00005 0.00005 -1.07259 D41 3.13952 0.00000 0.00000 0.00012 0.00012 3.13964 D42 -1.04888 0.00000 0.00000 0.00014 0.00014 -1.04874 D43 1.04116 0.00000 0.00000 0.00016 0.00016 1.04132 D44 -1.10060 0.00000 0.00000 0.00012 0.00012 -1.10048 D45 0.99419 0.00000 0.00000 0.00014 0.00014 0.99433 D46 3.08422 0.00000 0.00000 0.00016 0.00016 3.08439 D47 0.55272 -0.00002 0.00000 -0.00012 -0.00012 0.55260 D48 0.89324 0.00018 0.00000 0.00900 0.00900 0.90223 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010938 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-8.634396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273422 -0.193990 1.846617 2 1 0 0.658387 0.321382 2.584132 3 1 0 1.751952 -1.040815 2.336241 4 1 0 2.036369 0.488714 1.483473 5 6 0 0.400568 -0.682163 0.715939 6 1 0 -0.365876 -1.372502 1.082516 7 6 0 -0.378671 0.397550 -0.081308 8 1 0 -0.293786 -0.423780 -1.115408 9 6 0 -1.793581 0.694720 0.347438 10 1 0 -2.093792 1.638238 -0.107860 11 1 0 -1.803554 0.854106 1.430626 12 6 0 -2.784035 -0.403270 -0.028654 13 1 0 -2.513839 -1.363938 0.408500 14 1 0 -3.781495 -0.145099 0.323395 15 1 0 -2.827391 -0.533380 -1.109442 16 8 0 1.191160 -1.342268 -0.254387 17 8 0 0.350220 -1.495412 -1.356350 18 1 0 1.510883 0.776516 -1.495980 19 8 0 0.241082 1.589762 -0.343160 20 8 0 1.581956 1.417747 -0.773030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 H 1.088961 1.764345 0.000000 4 H 1.086299 1.771520 1.774137 0.000000 5 C 1.509510 2.136287 2.140152 2.153116 0.000000 6 H 2.158712 2.484594 2.483352 3.065236 1.094706 7 C 2.606957 2.861095 3.528880 2.879110 1.551965 8 H 3.358949 3.892107 4.059514 3.607832 1.975530 9 C 3.527584 3.339810 4.420206 4.000192 2.616465 10 H 4.302926 4.068836 5.285897 4.572962 3.504959 11 H 3.277092 2.770474 4.129466 3.857631 2.780117 12 C 4.474751 4.382014 5.155033 5.130152 3.282361 13 H 4.216670 4.199607 4.692288 5.029143 3.008837 14 H 5.279657 5.004107 5.955912 5.966158 4.234640 15 H 5.066570 5.150122 5.753312 5.605716 3.711316 16 O 2.395732 3.332982 2.667717 2.662148 1.415029 17 O 3.578408 4.350070 3.975769 3.852850 2.226722 18 H 3.488729 4.192996 4.248144 3.039097 2.872826 19 O 3.007095 3.217448 4.047450 2.787822 2.511726 20 O 3.091188 3.650416 3.967492 2.482217 2.832371 6 7 8 9 10 6 H 0.000000 7 C 2.118426 0.000000 8 H 2.395024 1.323310 0.000000 9 C 2.617649 1.508013 2.374941 0.000000 10 H 3.669774 2.116991 2.916692 1.089794 0.000000 11 H 2.673178 2.127129 3.224078 1.094897 1.751012 12 C 2.832243 2.535717 2.717130 1.525787 2.156494 13 H 2.251248 2.810995 2.852162 2.181874 3.075083 14 H 3.707996 3.469504 3.783111 2.158165 2.492913 15 H 3.401156 2.814234 2.535981 2.167831 2.501451 16 O 2.052458 2.349743 1.946803 3.663358 4.437994 17 O 2.544791 2.395896 1.273261 3.506487 4.165535 18 H 3.845665 2.390675 2.200540 3.784754 3.957666 19 O 3.343045 1.368952 2.221891 2.327634 2.347201 20 O 3.875898 2.315889 2.650821 3.629389 3.741950 11 12 13 14 15 11 H 0.000000 12 C 2.161443 0.000000 13 H 2.543417 1.089492 0.000000 14 H 2.477220 1.088814 1.760615 0.000000 15 H 3.070066 1.089455 1.758491 1.764681 0.000000 16 O 4.078190 4.090824 3.763894 5.147265 4.187382 17 O 4.233935 3.574787 3.366721 4.660038 3.329216 18 H 4.422277 4.689484 4.940342 5.671751 4.548171 19 O 2.805003 3.636265 4.108397 4.431158 3.809257 20 O 4.078660 4.788745 5.090120 5.693087 4.833467 16 17 18 19 20 16 O 0.000000 17 O 1.394616 0.000000 18 H 2.476494 2.555053 0.000000 19 O 3.083395 3.249117 1.898093 0.000000 20 O 2.835382 3.216198 0.968961 1.418563 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300481 -0.199342 1.819947 2 1 0 0.701776 0.326096 2.563769 3 1 0 1.773544 -1.051449 2.305705 4 1 0 2.068035 0.472049 1.445593 5 6 0 0.407004 -0.678247 0.701479 6 1 0 -0.364106 -1.357217 1.079330 7 6 0 -0.367397 0.410095 -0.088716 8 1 0 -0.306618 -0.414751 -1.121714 9 6 0 -1.772667 0.727518 0.356889 10 1 0 -2.065698 1.673962 -0.097015 11 1 0 -1.766929 0.889579 1.439710 12 6 0 -2.782575 -0.357764 -0.004045 13 1 0 -2.520014 -1.320990 0.432132 14 1 0 -3.771955 -0.085202 0.359760 15 1 0 -2.841205 -0.489820 -1.083877 16 8 0 1.176359 -1.351345 -0.276958 17 8 0 0.319703 -1.495621 -1.367957 18 1 0 1.509296 0.759954 -1.527795 19 8 0 0.265177 1.593135 -0.361289 20 8 0 1.598110 1.401860 -0.807411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8334078 1.3306625 1.1767074 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 520.0033802357 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9907461739 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000271 -0.000243 0.000114 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812147403 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000002400 -0.000000803 -0.000003806 2 1 -0.000000581 -0.000002583 0.000000598 3 1 0.000000662 -0.000002203 -0.000001309 4 1 -0.000000583 -0.000001672 0.000000218 5 6 -0.000000874 -0.000001643 -0.000003661 6 1 0.000000014 0.000001465 0.000003575 7 6 0.000000890 -0.000004729 0.000000887 8 1 0.000007473 0.000008424 -0.000005679 9 6 -0.000000101 -0.000002609 0.000000340 10 1 -0.000001842 -0.000002235 -0.000002756 11 1 0.000000378 0.000003411 0.000001579 12 6 0.000000917 -0.000001564 0.000005175 13 1 0.000000498 -0.000001376 -0.000004197 14 1 0.000000035 -0.000000206 0.000001541 15 1 -0.000001143 0.000002066 -0.000000269 16 8 -0.000007860 -0.000001642 -0.000013183 17 8 0.000006710 0.000000887 0.000011022 18 1 -0.000005475 -0.000002452 -0.000004459 19 8 0.000002420 0.000010063 0.000003179 20 8 -0.000003938 -0.000000598 0.000011206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013183 RMS 0.000004220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025299 RMS 0.000003406 Search for a saddle point. Step number 18 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 6 7 8 9 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08516 0.00123 0.00144 0.00329 0.00449 Eigenvalues --- 0.00807 0.01525 0.02294 0.02549 0.03147 Eigenvalues --- 0.03410 0.03671 0.03789 0.04362 0.04452 Eigenvalues --- 0.04477 0.04558 0.04969 0.06071 0.07101 Eigenvalues --- 0.07207 0.09189 0.10600 0.11246 0.12078 Eigenvalues --- 0.12288 0.13243 0.14356 0.15110 0.15450 Eigenvalues --- 0.16039 0.17107 0.18616 0.19887 0.20947 Eigenvalues --- 0.23610 0.25513 0.27202 0.27698 0.29426 Eigenvalues --- 0.30108 0.30726 0.31859 0.32663 0.32850 Eigenvalues --- 0.32962 0.33020 0.33120 0.33304 0.33499 Eigenvalues --- 0.33754 0.34491 0.44669 0.46668 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73611 0.58839 0.13570 -0.11497 -0.10780 A19 R6 A33 D20 D27 1 0.08513 -0.06716 0.06498 0.05903 0.05884 RFO step: Lambda0=1.020408202D-10 Lambda=-3.37001529D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047230 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00000 0.00000 0.00000 0.00000 2.05955 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05281 0.00000 0.00000 -0.00001 -0.00001 2.05280 R4 2.85256 0.00000 0.00000 0.00000 0.00000 2.85256 R5 2.06869 0.00000 0.00000 -0.00001 -0.00001 2.06869 R6 2.93279 0.00000 0.00000 0.00001 0.00001 2.93279 R7 2.67402 0.00000 0.00000 0.00002 0.00002 2.67403 R8 2.50069 0.00000 0.00000 0.00007 0.00007 2.50076 R9 2.84973 0.00000 0.00000 -0.00001 -0.00001 2.84972 R10 2.58694 0.00000 0.00000 0.00001 0.00001 2.58696 R11 2.40611 0.00000 0.00000 -0.00009 -0.00009 2.40603 R12 2.05941 0.00000 0.00000 0.00001 0.00001 2.05942 R13 2.06905 0.00000 0.00000 0.00001 0.00001 2.06906 R14 2.88332 0.00000 0.00000 0.00000 0.00000 2.88332 R15 2.05884 0.00000 0.00000 -0.00001 -0.00001 2.05883 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63544 -0.00001 0.00000 -0.00006 -0.00006 2.63539 R19 1.83107 0.00001 0.00000 0.00002 0.00002 1.83109 R20 2.68070 -0.00001 0.00000 0.00000 0.00000 2.68069 A1 1.88752 0.00000 0.00000 -0.00001 -0.00001 1.88751 A2 1.90220 0.00000 0.00000 0.00001 0.00001 1.90222 A3 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A4 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A5 1.91707 0.00000 0.00000 -0.00002 -0.00002 1.91705 A6 1.93795 0.00000 0.00000 0.00002 0.00002 1.93798 A7 1.93688 0.00000 0.00000 -0.00007 -0.00007 1.93681 A8 2.03770 0.00000 0.00000 0.00004 0.00004 2.03774 A9 1.91924 0.00000 0.00000 -0.00003 -0.00003 1.91921 A10 1.83300 0.00000 0.00000 0.00003 0.00003 1.83302 A11 1.90352 0.00000 0.00000 0.00003 0.00003 1.90355 A12 1.82638 0.00000 0.00000 0.00001 0.00001 1.82639 A13 1.50818 0.00000 0.00000 0.00004 0.00004 1.50822 A14 2.05121 0.00000 0.00000 0.00006 0.00006 2.05127 A15 2.06785 0.00000 0.00000 -0.00003 -0.00003 2.06782 A16 1.98741 0.00000 0.00000 -0.00006 -0.00006 1.98736 A17 1.94123 0.00000 0.00000 -0.00003 -0.00003 1.94120 A18 1.88340 0.00000 0.00000 0.00001 0.00001 1.88340 A19 2.34998 0.00000 0.00000 -0.00001 -0.00001 2.34997 A20 1.88630 0.00000 0.00000 -0.00004 -0.00004 1.88627 A21 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A22 1.97923 0.00000 0.00000 0.00007 0.00007 1.97930 A23 1.85957 0.00000 0.00000 -0.00002 -0.00002 1.85955 A24 1.91902 0.00000 0.00000 -0.00007 -0.00007 1.91896 A25 1.92058 0.00000 0.00000 0.00004 0.00004 1.92063 A26 1.95481 0.00000 0.00000 0.00007 0.00007 1.95488 A27 1.92234 0.00000 0.00000 -0.00003 -0.00003 1.92231 A28 1.93511 0.00000 0.00000 -0.00001 -0.00001 1.93510 A29 1.88235 0.00000 0.00000 0.00000 0.00000 1.88234 A30 1.87823 0.00000 0.00000 -0.00002 -0.00002 1.87821 A31 1.88875 0.00000 0.00000 -0.00001 -0.00001 1.88874 A32 1.82984 0.00000 0.00000 0.00002 0.00002 1.82987 A33 1.63388 0.00000 0.00000 -0.00001 -0.00001 1.63387 A34 1.96090 -0.00003 0.00000 -0.00013 -0.00013 1.96077 A35 1.81008 -0.00001 0.00000 -0.00005 -0.00005 1.81003 D1 -1.04360 0.00000 0.00000 -0.00006 -0.00006 -1.04366 D2 1.05555 0.00000 0.00000 -0.00005 -0.00005 1.05550 D3 3.13194 0.00000 0.00000 -0.00003 -0.00003 3.13191 D4 1.02653 0.00000 0.00000 -0.00009 -0.00009 1.02645 D5 3.12569 0.00000 0.00000 -0.00008 -0.00008 3.12561 D6 -1.08111 0.00000 0.00000 -0.00006 -0.00006 -1.08116 D7 3.13845 0.00000 0.00000 -0.00008 -0.00008 3.13836 D8 -1.04558 0.00000 0.00000 -0.00007 -0.00007 -1.04566 D9 1.03081 0.00000 0.00000 -0.00006 -0.00006 1.03075 D10 2.63005 0.00000 0.00000 -0.00030 -0.00030 2.62975 D11 -1.64388 0.00000 0.00000 -0.00033 -0.00033 -1.64421 D12 0.67091 0.00000 0.00000 -0.00028 -0.00028 0.67063 D13 -1.49958 0.00000 0.00000 -0.00034 -0.00034 -1.49992 D14 0.50968 0.00000 0.00000 -0.00037 -0.00037 0.50931 D15 2.82447 0.00000 0.00000 -0.00032 -0.00032 2.82415 D16 0.50429 0.00000 0.00000 -0.00029 -0.00029 0.50399 D17 2.51354 0.00000 0.00000 -0.00032 -0.00032 2.51322 D18 -1.45485 0.00000 0.00000 -0.00028 -0.00028 -1.45512 D19 -2.93155 0.00000 0.00000 0.00005 0.00005 -2.93150 D20 1.22403 0.00000 0.00000 0.00014 0.00014 1.22417 D21 -0.72981 0.00000 0.00000 0.00009 0.00009 -0.72972 D22 -0.18240 0.00000 0.00000 0.00057 0.00057 -0.18183 D23 -2.25228 0.00000 0.00000 0.00049 0.00049 -2.25179 D24 1.89841 0.00000 0.00000 0.00055 0.00055 1.89895 D25 2.86879 0.00000 0.00000 0.00096 0.00096 2.86975 D26 0.85827 0.00000 0.00000 0.00100 0.00100 0.85927 D27 -1.28218 0.00000 0.00000 0.00090 0.00090 -1.28129 D28 -1.68954 0.00000 0.00000 0.00101 0.00101 -1.68853 D29 2.58312 0.00000 0.00000 0.00105 0.00105 2.58417 D30 0.44267 0.00000 0.00000 0.00095 0.00095 0.44362 D31 0.47451 0.00000 0.00000 0.00094 0.00094 0.47545 D32 -1.53601 0.00000 0.00000 0.00097 0.00097 -1.53503 D33 2.60672 0.00000 0.00000 0.00087 0.00087 2.60760 D34 0.76823 0.00000 0.00000 0.00004 0.00004 0.76827 D35 -0.93728 0.00000 0.00000 0.00002 0.00002 -0.93726 D36 -3.12895 0.00000 0.00000 0.00011 0.00011 -3.12884 D37 -0.23082 0.00000 0.00000 -0.00055 -0.00055 -0.23136 D38 1.02573 0.00000 0.00000 -0.00004 -0.00004 1.02569 D39 3.12054 0.00000 0.00000 -0.00002 -0.00002 3.12051 D40 -1.07259 0.00000 0.00000 -0.00006 -0.00006 -1.07265 D41 3.13964 0.00000 0.00000 -0.00009 -0.00009 3.13955 D42 -1.04874 0.00000 0.00000 -0.00007 -0.00007 -1.04881 D43 1.04132 0.00000 0.00000 -0.00010 -0.00010 1.04121 D44 -1.10048 0.00000 0.00000 -0.00012 -0.00012 -1.10060 D45 0.99433 0.00000 0.00000 -0.00010 -0.00010 0.99423 D46 3.08439 0.00000 0.00000 -0.00014 -0.00014 3.08425 D47 0.55260 0.00000 0.00000 0.00017 0.00017 0.55277 D48 0.90223 0.00000 0.00000 0.00019 0.00019 0.90242 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-1.679907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273411 -0.194240 1.846528 2 1 0 0.658493 0.321219 2.584081 3 1 0 1.751725 -1.041223 2.336092 4 1 0 2.036529 0.488297 1.483445 5 6 0 0.400438 -0.682143 0.715824 6 1 0 -0.366089 -1.372370 1.082420 7 6 0 -0.378644 0.397749 -0.081339 8 1 0 -0.293600 -0.423345 -1.115657 9 6 0 -1.793646 0.694873 0.347112 10 1 0 -2.094022 1.638010 -0.108875 11 1 0 -1.803716 0.855045 1.430188 12 6 0 -2.783904 -0.403519 -0.028314 13 1 0 -2.513608 -1.363898 0.409400 14 1 0 -3.781404 -0.145263 0.323558 15 1 0 -2.827229 -0.534284 -1.109025 16 8 0 1.190917 -1.342320 -0.254558 17 8 0 0.350015 -1.495167 -1.356553 18 1 0 1.510980 0.776872 -1.495707 19 8 0 0.241214 1.589998 -0.342818 20 8 0 1.582124 1.417826 -0.772506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089865 0.000000 3 H 1.088962 1.764342 0.000000 4 H 1.086294 1.771524 1.774135 0.000000 5 C 1.509511 2.136285 2.140137 2.153129 0.000000 6 H 2.158660 2.484552 2.483241 3.065204 1.094701 7 C 2.606991 2.861113 3.528893 2.879202 1.551967 8 H 3.358950 3.892160 4.059519 3.607758 1.975597 9 C 3.527833 3.340154 4.420376 4.000521 2.616510 10 H 4.303527 4.069679 5.286391 4.573705 3.505077 11 H 3.277659 2.771085 4.130091 3.858086 2.780568 12 C 4.474442 4.381774 5.154513 5.130041 3.281982 13 H 4.216035 4.198938 4.691410 5.028712 3.008380 14 H 5.279487 5.004023 5.955548 5.966161 4.234373 15 H 5.066179 5.149871 5.752621 5.605597 3.710765 16 O 2.395716 3.332973 2.667702 2.662118 1.415037 17 O 3.578379 4.350059 3.975737 3.852797 2.226723 18 H 3.488557 4.192734 4.248071 3.038885 2.872785 19 O 3.007019 3.217243 4.047410 2.787855 2.511712 20 O 3.090857 3.649975 3.967250 2.481899 2.832203 6 7 8 9 10 6 H 0.000000 7 C 2.118446 0.000000 8 H 2.395296 1.323345 0.000000 9 C 2.617650 1.508007 2.374919 0.000000 10 H 3.669785 2.116962 2.916215 1.089797 0.000000 11 H 2.673778 2.127125 3.224291 1.094901 1.751008 12 C 2.831648 2.535767 2.717411 1.525785 2.156447 13 H 2.250525 2.811103 2.852872 2.181918 3.075080 14 H 3.707565 3.469522 3.783312 2.158140 2.492853 15 H 3.400299 2.814320 2.536066 2.167824 2.501350 16 O 2.052481 2.349759 1.946740 3.663302 4.437839 17 O 2.544892 2.395881 1.273214 3.506285 4.164951 18 H 3.845694 2.390575 2.200333 3.784608 3.957386 19 O 3.343014 1.368960 2.221903 2.327640 2.347416 20 O 3.875755 2.315790 2.650661 3.629329 3.742050 11 12 13 14 15 11 H 0.000000 12 C 2.161475 0.000000 13 H 2.543553 1.089487 0.000000 14 H 2.477194 1.088815 1.760610 0.000000 15 H 3.070084 1.089456 1.758475 1.764676 0.000000 16 O 4.078555 4.090444 3.763617 5.146954 4.186710 17 O 4.234144 3.574544 3.366921 4.659790 3.328581 18 H 4.422011 4.689625 4.940611 5.671806 4.548484 19 O 2.804540 3.636531 4.108574 4.431325 3.809854 20 O 4.078296 4.788875 5.090179 5.693158 4.833878 16 17 18 19 20 16 O 0.000000 17 O 1.394586 0.000000 18 H 2.476664 2.555262 0.000000 19 O 3.083539 3.249267 1.898060 0.000000 20 O 2.835440 3.216323 0.968970 1.418561 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300464 -0.199528 1.819850 2 1 0 0.701965 0.326215 2.563624 3 1 0 1.773178 -1.051782 2.305693 4 1 0 2.068289 0.471511 1.445436 5 6 0 0.406789 -0.678211 0.701445 6 1 0 -0.364506 -1.356884 1.079436 7 6 0 -0.367288 0.410296 -0.088846 8 1 0 -0.306485 -0.414501 -1.121926 9 6 0 -1.772601 0.727968 0.356421 10 1 0 -2.065667 1.673999 -0.098326 11 1 0 -1.766918 0.890998 1.439102 12 6 0 -2.782483 -0.357621 -0.003658 13 1 0 -2.519958 -1.320525 0.433239 14 1 0 -3.771859 -0.084758 0.359933 15 1 0 -2.841119 -0.490505 -1.083388 16 8 0 1.175917 -1.351665 -0.276938 17 8 0 0.319273 -1.495695 -1.367940 18 1 0 1.509525 0.759774 -1.527695 19 8 0 0.265579 1.593227 -0.361252 20 8 0 1.598515 1.401512 -0.807169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8334206 1.3307636 1.1766907 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 520.0065420929 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9939081423 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000000 0.000091 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812147405 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000056 -0.000001430 0.000000153 2 1 0.000000188 -0.000002259 0.000000205 3 1 0.000000691 -0.000001505 -0.000001502 4 1 -0.000000183 -0.000000253 -0.000000029 5 6 -0.000000825 -0.000001597 -0.000000207 6 1 0.000000072 -0.000001227 -0.000002390 7 6 -0.000000209 0.000001906 -0.000003197 8 1 -0.000005468 -0.000001080 0.000001868 9 6 0.000000078 0.000001245 0.000001262 10 1 0.000000115 -0.000000307 0.000000644 11 1 -0.000000348 -0.000000331 0.000000731 12 6 0.000000138 -0.000000048 0.000000431 13 1 0.000000720 -0.000000389 -0.000001082 14 1 0.000000177 -0.000000807 0.000001136 15 1 -0.000000764 0.000001452 -0.000000088 16 8 0.000001222 -0.000001413 0.000000578 17 8 0.000002147 0.000002741 -0.000002805 18 1 0.000001614 0.000005562 0.000002180 19 8 0.000004038 -0.000002214 0.000007017 20 8 -0.000003347 0.000001956 -0.000004905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007017 RMS 0.000002058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014729 RMS 0.000001852 Search for a saddle point. Step number 19 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 6 7 8 9 10 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08563 0.00059 0.00154 0.00262 0.00553 Eigenvalues --- 0.00789 0.01545 0.02214 0.02539 0.03153 Eigenvalues --- 0.03411 0.03667 0.03790 0.04362 0.04453 Eigenvalues --- 0.04478 0.04558 0.04970 0.06071 0.07101 Eigenvalues --- 0.07203 0.09186 0.10599 0.11254 0.12078 Eigenvalues --- 0.12289 0.13240 0.14356 0.15110 0.15451 Eigenvalues --- 0.16039 0.17111 0.18583 0.19892 0.20934 Eigenvalues --- 0.23617 0.25525 0.27202 0.27704 0.29418 Eigenvalues --- 0.30113 0.30672 0.31859 0.32620 0.32843 Eigenvalues --- 0.32959 0.33021 0.33117 0.33291 0.33498 Eigenvalues --- 0.33753 0.34491 0.44447 0.46633 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73599 0.58789 0.13601 -0.11652 -0.10755 A19 R6 A33 D20 D27 1 0.08530 -0.06716 0.06478 0.05924 0.05727 RFO step: Lambda0=2.256488052D-11 Lambda=-1.53879752D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073910 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 0.00000 0.00000 2.05954 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05280 0.00000 0.00000 0.00001 0.00001 2.05281 R4 2.85256 0.00000 0.00000 0.00000 0.00000 2.85256 R5 2.06869 0.00000 0.00000 -0.00002 -0.00002 2.06867 R6 2.93279 0.00000 0.00000 0.00001 0.00001 2.93281 R7 2.67403 0.00000 0.00000 0.00000 0.00000 2.67404 R8 2.50076 0.00000 0.00000 0.00002 0.00002 2.50077 R9 2.84972 0.00000 0.00000 0.00000 0.00000 2.84972 R10 2.58696 0.00000 0.00000 -0.00002 -0.00002 2.58694 R11 2.40603 0.00000 0.00000 -0.00004 -0.00004 2.40598 R12 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R13 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R14 2.88332 0.00000 0.00000 -0.00001 -0.00001 2.88331 R15 2.05883 0.00000 0.00000 -0.00001 -0.00001 2.05883 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63539 0.00000 0.00000 0.00003 0.00003 2.63542 R19 1.83109 0.00000 0.00000 -0.00003 -0.00003 1.83106 R20 2.68069 0.00000 0.00000 0.00000 0.00000 2.68069 A1 1.88751 0.00000 0.00000 0.00001 0.00001 1.88751 A2 1.90222 0.00000 0.00000 0.00000 0.00000 1.90221 A3 1.91080 0.00000 0.00000 -0.00001 -0.00001 1.91079 A4 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A5 1.91705 0.00000 0.00000 0.00002 0.00002 1.91706 A6 1.93798 0.00000 0.00000 -0.00001 -0.00001 1.93797 A7 1.93681 0.00000 0.00000 0.00003 0.00003 1.93684 A8 2.03774 0.00000 0.00000 -0.00008 -0.00008 2.03766 A9 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A10 1.83302 0.00000 0.00000 0.00007 0.00007 1.83309 A11 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A12 1.82639 0.00000 0.00000 -0.00002 -0.00002 1.82637 A13 1.50822 0.00000 0.00000 -0.00002 -0.00002 1.50820 A14 2.05127 0.00000 0.00000 0.00009 0.00009 2.05136 A15 2.06782 0.00000 0.00000 -0.00008 -0.00008 2.06774 A16 1.98736 0.00000 0.00000 0.00001 0.00001 1.98737 A17 1.94120 0.00000 0.00000 0.00015 0.00015 1.94134 A18 1.88340 0.00000 0.00000 -0.00010 -0.00010 1.88330 A19 2.34997 0.00000 0.00000 0.00001 0.00001 2.34998 A20 1.88627 0.00000 0.00000 -0.00007 -0.00007 1.88619 A21 1.89495 0.00000 0.00000 0.00002 0.00002 1.89496 A22 1.97930 0.00000 0.00000 0.00007 0.00007 1.97938 A23 1.85955 0.00000 0.00000 -0.00001 -0.00001 1.85954 A24 1.91896 0.00000 0.00000 -0.00004 -0.00004 1.91892 A25 1.92063 0.00000 0.00000 0.00003 0.00003 1.92065 A26 1.95488 0.00000 0.00000 0.00005 0.00005 1.95492 A27 1.92231 0.00000 0.00000 -0.00003 -0.00003 1.92228 A28 1.93510 0.00000 0.00000 0.00002 0.00002 1.93512 A29 1.88234 0.00000 0.00000 -0.00004 -0.00004 1.88231 A30 1.87821 0.00000 0.00000 0.00001 0.00001 1.87822 A31 1.88874 0.00000 0.00000 -0.00001 -0.00001 1.88873 A32 1.82987 0.00000 0.00000 0.00001 0.00001 1.82988 A33 1.63387 0.00000 0.00000 0.00004 0.00004 1.63392 A34 1.96077 0.00001 0.00000 0.00017 0.00017 1.96093 A35 1.81003 0.00000 0.00000 0.00006 0.00006 1.81009 D1 -1.04366 0.00000 0.00000 0.00021 0.00021 -1.04345 D2 1.05550 0.00000 0.00000 0.00028 0.00028 1.05578 D3 3.13191 0.00000 0.00000 0.00019 0.00019 3.13211 D4 1.02645 0.00000 0.00000 0.00023 0.00023 1.02667 D5 3.12561 0.00000 0.00000 0.00029 0.00029 3.12590 D6 -1.08116 0.00000 0.00000 0.00021 0.00021 -1.08096 D7 3.13836 0.00000 0.00000 0.00023 0.00023 3.13859 D8 -1.04566 0.00000 0.00000 0.00029 0.00029 -1.04537 D9 1.03075 0.00000 0.00000 0.00021 0.00021 1.03096 D10 2.62975 0.00000 0.00000 0.00013 0.00013 2.62987 D11 -1.64421 0.00000 0.00000 0.00014 0.00014 -1.64407 D12 0.67063 0.00000 0.00000 -0.00002 -0.00002 0.67061 D13 -1.49992 0.00000 0.00000 0.00017 0.00017 -1.49975 D14 0.50931 0.00000 0.00000 0.00019 0.00019 0.50949 D15 2.82415 0.00000 0.00000 0.00003 0.00003 2.82418 D16 0.50399 0.00000 0.00000 0.00019 0.00019 0.50418 D17 2.51322 0.00000 0.00000 0.00020 0.00020 2.51342 D18 -1.45512 0.00000 0.00000 0.00004 0.00004 -1.45508 D19 -2.93150 0.00000 0.00000 0.00012 0.00012 -2.93137 D20 1.22417 0.00000 0.00000 0.00008 0.00008 1.22425 D21 -0.72972 0.00000 0.00000 0.00001 0.00001 -0.72971 D22 -0.18183 0.00000 0.00000 -0.00047 -0.00047 -0.18230 D23 -2.25179 0.00000 0.00000 -0.00055 -0.00055 -2.25234 D24 1.89895 0.00000 0.00000 -0.00054 -0.00054 1.89842 D25 2.86975 0.00000 0.00000 0.00123 0.00123 2.87099 D26 0.85927 0.00000 0.00000 0.00128 0.00128 0.86054 D27 -1.28129 0.00000 0.00000 0.00118 0.00118 -1.28011 D28 -1.68853 0.00000 0.00000 0.00126 0.00126 -1.68727 D29 2.58417 0.00000 0.00000 0.00130 0.00130 2.58547 D30 0.44362 0.00000 0.00000 0.00120 0.00120 0.44482 D31 0.47545 0.00000 0.00000 0.00138 0.00138 0.47683 D32 -1.53503 0.00000 0.00000 0.00142 0.00142 -1.53362 D33 2.60760 0.00000 0.00000 0.00132 0.00132 2.60892 D34 0.76827 0.00000 0.00000 0.00040 0.00040 0.76867 D35 -0.93726 0.00000 0.00000 0.00038 0.00038 -0.93688 D36 -3.12884 0.00000 0.00000 0.00034 0.00034 -3.12850 D37 -0.23136 0.00000 0.00000 0.00049 0.00049 -0.23087 D38 1.02569 0.00000 0.00000 0.00029 0.00029 1.02598 D39 3.12051 0.00000 0.00000 0.00025 0.00025 3.12076 D40 -1.07265 0.00000 0.00000 0.00023 0.00023 -1.07242 D41 3.13955 0.00000 0.00000 0.00021 0.00021 3.13977 D42 -1.04881 0.00000 0.00000 0.00017 0.00017 -1.04863 D43 1.04121 0.00000 0.00000 0.00016 0.00016 1.04137 D44 -1.10060 0.00000 0.00000 0.00019 0.00019 -1.10040 D45 0.99423 0.00000 0.00000 0.00015 0.00015 0.99438 D46 3.08425 0.00000 0.00000 0.00013 0.00013 3.08438 D47 0.55277 0.00000 0.00000 -0.00020 -0.00020 0.55258 D48 0.90242 0.00000 0.00000 -0.00039 -0.00039 0.90203 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003459 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-7.682701D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273010 -0.194628 1.846542 2 1 0 0.657868 0.320423 2.584191 3 1 0 1.751455 -1.041675 2.335866 4 1 0 2.036023 0.488221 1.483815 5 6 0 0.400305 -0.682303 0.715535 6 1 0 -0.366267 -1.372662 1.081763 7 6 0 -0.378557 0.397843 -0.081512 8 1 0 -0.293442 -0.423069 -1.115979 9 6 0 -1.793589 0.695132 0.346725 10 1 0 -2.094091 1.637770 -0.110211 11 1 0 -1.803639 0.856416 1.429635 12 6 0 -2.783760 -0.403711 -0.027583 13 1 0 -2.513531 -1.363604 0.411231 14 1 0 -3.781292 -0.145077 0.323919 15 1 0 -2.827002 -0.535679 -1.108150 16 8 0 1.191026 -1.342177 -0.254858 17 8 0 0.350408 -1.494663 -1.357140 18 1 0 1.511226 0.777319 -1.495669 19 8 0 0.241482 1.590102 -0.342459 20 8 0 1.582348 1.418140 -0.772367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 H 1.088961 1.764343 0.000000 4 H 1.086298 1.771524 1.774134 0.000000 5 C 1.509509 2.136275 2.140147 2.153127 0.000000 6 H 2.158675 2.484487 2.483359 3.065213 1.094692 7 C 2.606931 2.861144 3.528864 2.878996 1.551975 8 H 3.358942 3.892175 4.059497 3.607740 1.975584 9 C 3.527769 3.340105 4.420466 4.000214 2.616585 10 H 4.303944 4.070440 5.286865 4.573863 3.505225 11 H 3.277846 2.771156 4.130702 3.857656 2.781181 12 C 4.473639 4.380701 5.153743 5.129345 3.281480 13 H 4.214797 4.197079 4.690199 5.027737 3.007859 14 H 5.278902 5.003165 5.955091 5.965533 4.234115 15 H 5.065236 5.148846 5.751482 5.604968 3.709830 16 O 2.395720 3.332971 2.667627 2.662210 1.415040 17 O 3.578389 4.350076 3.975730 3.852812 2.226747 18 H 3.488811 4.193117 4.248189 3.039131 2.872989 19 O 3.006832 3.217257 4.047184 2.787436 2.511653 20 O 3.091181 3.650498 3.967418 2.482122 2.832479 6 7 8 9 10 6 H 0.000000 7 C 2.118501 0.000000 8 H 2.395225 1.323353 0.000000 9 C 2.617881 1.508006 2.374935 0.000000 10 H 3.669997 2.116908 2.915641 1.089797 0.000000 11 H 2.675041 2.127138 3.224582 1.094901 1.751000 12 C 2.830863 2.535823 2.717842 1.525779 2.156413 13 H 2.249542 2.811335 2.854080 2.181942 3.075074 14 H 3.707248 3.469545 3.783607 2.158109 2.492722 15 H 3.398746 2.814308 2.536073 2.167833 2.501385 16 O 2.052474 2.349747 1.946776 3.663394 4.437680 17 O 2.544947 2.395871 1.273192 3.506434 4.164438 18 H 3.845849 2.390632 2.200437 3.784570 3.957042 19 O 3.343013 1.368949 2.222011 2.327543 2.347575 20 O 3.876013 2.315909 2.650793 3.629332 3.742043 11 12 13 14 15 11 H 0.000000 12 C 2.161491 0.000000 13 H 2.543537 1.089483 0.000000 14 H 2.477238 1.088813 1.760581 0.000000 15 H 3.070107 1.089454 1.758477 1.764670 0.000000 16 O 4.079136 4.090391 3.764025 5.147036 4.186060 17 O 4.234809 3.575039 3.368451 4.660288 3.328300 18 H 4.421763 4.690098 4.941507 5.672077 4.549105 19 O 2.803771 3.636829 4.108835 4.431435 3.810620 20 O 4.077899 4.789232 5.090700 5.693340 4.834514 16 17 18 19 20 16 O 0.000000 17 O 1.394603 0.000000 18 H 2.476772 2.555111 0.000000 19 O 3.083435 3.249188 1.898094 0.000000 20 O 2.835542 3.216218 0.968955 1.418561 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299362 -0.200412 1.820311 2 1 0 0.700424 0.324829 2.564083 3 1 0 1.771984 -1.052854 2.305909 4 1 0 2.067261 0.470959 1.446632 5 6 0 0.406293 -0.678602 0.701213 6 1 0 -0.365225 -1.357425 1.078455 7 6 0 -0.367224 0.410355 -0.089021 8 1 0 -0.306063 -0.414073 -1.122384 9 6 0 -1.772692 0.728206 0.355625 10 1 0 -2.065687 1.673842 -0.099988 11 1 0 -1.767324 0.892146 1.438170 12 6 0 -2.782435 -0.357698 -0.003872 13 1 0 -2.520167 -1.320210 0.434032 14 1 0 -3.771943 -0.084458 0.359071 15 1 0 -2.840653 -0.491581 -1.083500 16 8 0 1.175946 -1.351627 -0.277056 17 8 0 0.319938 -1.495040 -1.368660 18 1 0 1.510257 0.760325 -1.526973 19 8 0 0.266002 1.593303 -0.360467 20 8 0 1.599029 1.401790 -0.806198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8333290 1.3307646 1.1767042 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 520.0045652763 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9919314939 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 0.000169 0.000030 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812147399 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000002263 -0.000001013 -0.000002397 2 1 -0.000000072 -0.000002117 0.000000876 3 1 0.000000736 -0.000002515 -0.000000954 4 1 0.000000199 -0.000001676 0.000000080 5 6 0.000000817 0.000004187 -0.000002254 6 1 0.000000273 -0.000000658 0.000000072 7 6 0.000002982 -0.000006556 0.000009659 8 1 0.000007828 0.000009233 -0.000002778 9 6 0.000000283 -0.000001860 0.000000149 10 1 -0.000000202 0.000001777 0.000003698 11 1 -0.000000282 -0.000002805 0.000002213 12 6 -0.000000348 0.000000216 -0.000000542 13 1 -0.000000068 -0.000000845 -0.000000863 14 1 -0.000000699 -0.000000191 0.000000482 15 1 -0.000000347 0.000001032 -0.000000895 16 8 -0.000004811 0.000004164 -0.000013113 17 8 0.000003631 -0.000003118 0.000007279 18 1 -0.000007798 -0.000009952 -0.000005846 19 8 -0.000007116 0.000013460 -0.000014924 20 8 0.000002731 -0.000000762 0.000020058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020058 RMS 0.000005379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049494 RMS 0.000005839 Search for a saddle point. Step number 20 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08578 -0.00087 0.00148 0.00250 0.00433 Eigenvalues --- 0.00751 0.01548 0.02288 0.02544 0.03151 Eigenvalues --- 0.03412 0.03667 0.03793 0.04363 0.04452 Eigenvalues --- 0.04478 0.04558 0.04968 0.06075 0.07100 Eigenvalues --- 0.07200 0.09186 0.10607 0.11262 0.12078 Eigenvalues --- 0.12289 0.13239 0.14357 0.15107 0.15455 Eigenvalues --- 0.16039 0.17101 0.18570 0.19897 0.20932 Eigenvalues --- 0.23635 0.25539 0.27203 0.27705 0.29410 Eigenvalues --- 0.30120 0.30646 0.31861 0.32592 0.32841 Eigenvalues --- 0.32958 0.33022 0.33116 0.33287 0.33499 Eigenvalues --- 0.33754 0.34492 0.44241 0.46565 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73592 0.58815 0.13562 -0.11874 -0.10740 A19 R6 A33 D20 D27 1 0.08507 -0.06708 0.06458 0.05845 0.05649 RFO step: Lambda0=2.731504606D-11 Lambda=-8.74251715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12146197 RMS(Int)= 0.00968810 Iteration 2 RMS(Cart)= 0.01206384 RMS(Int)= 0.00024238 Iteration 3 RMS(Cart)= 0.00011452 RMS(Int)= 0.00022771 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00000 0.00000 0.00037 0.00037 2.05992 R2 2.05784 0.00000 0.00000 0.00126 0.00126 2.05909 R3 2.05281 0.00000 0.00000 -0.00193 -0.00193 2.05088 R4 2.85256 0.00000 0.00000 0.00100 0.00100 2.85356 R5 2.06867 0.00000 0.00000 -0.00159 -0.00159 2.06708 R6 2.93281 0.00000 0.00000 -0.00321 -0.00333 2.92948 R7 2.67404 0.00000 0.00000 0.00411 0.00434 2.67838 R8 2.50077 0.00000 0.00000 0.00355 0.00328 2.50405 R9 2.84972 0.00000 0.00000 -0.00245 -0.00245 2.84727 R10 2.58694 -0.00001 0.00000 0.00475 0.00475 2.59169 R11 2.40598 0.00000 0.00000 -0.00463 -0.00473 2.40126 R12 2.05942 0.00000 0.00000 0.00154 0.00154 2.06096 R13 2.06906 0.00000 0.00000 0.00146 0.00146 2.07052 R14 2.88331 0.00000 0.00000 -0.00035 -0.00035 2.88296 R15 2.05883 0.00000 0.00000 -0.00099 -0.00099 2.05784 R16 2.05756 0.00000 0.00000 0.00042 0.00042 2.05798 R17 2.05877 0.00000 0.00000 0.00051 0.00051 2.05928 R18 2.63542 -0.00001 0.00000 -0.00456 -0.00432 2.63110 R19 1.83106 0.00001 0.00000 0.00495 0.00495 1.83601 R20 2.68069 -0.00001 0.00000 -0.00021 -0.00021 2.68048 A1 1.88751 0.00000 0.00000 -0.00274 -0.00277 1.88475 A2 1.90221 0.00000 0.00000 0.00532 0.00528 1.90749 A3 1.91079 0.00000 0.00000 -0.00006 -0.00010 1.91069 A4 1.90752 0.00000 0.00000 -0.00155 -0.00153 1.90599 A5 1.91706 0.00000 0.00000 -0.00957 -0.00957 1.90749 A6 1.93797 0.00000 0.00000 0.00842 0.00842 1.94639 A7 1.93684 0.00000 0.00000 -0.01102 -0.01115 1.92569 A8 2.03766 0.00000 0.00000 0.01676 0.01705 2.05470 A9 1.91921 0.00000 0.00000 -0.00401 -0.00387 1.91534 A10 1.83309 0.00000 0.00000 0.00196 0.00195 1.83504 A11 1.90355 0.00000 0.00000 -0.00188 -0.00190 1.90165 A12 1.82637 0.00000 0.00000 -0.00183 -0.00225 1.82412 A13 1.50820 0.00000 0.00000 0.00826 0.00783 1.51603 A14 2.05136 0.00000 0.00000 0.02071 0.02091 2.07227 A15 2.06774 -0.00001 0.00000 0.00233 0.00225 2.06999 A16 1.98737 0.00000 0.00000 -0.01325 -0.01315 1.97422 A17 1.94134 -0.00001 0.00000 -0.02502 -0.02497 1.91637 A18 1.88330 0.00001 0.00000 0.00163 0.00100 1.88430 A19 2.34998 0.00000 0.00000 -0.00313 -0.00461 2.34536 A20 1.88619 0.00000 0.00000 -0.00802 -0.00798 1.87821 A21 1.89496 0.00000 0.00000 -0.00033 -0.00045 1.89451 A22 1.97938 0.00000 0.00000 0.01546 0.01543 1.99480 A23 1.85954 0.00000 0.00000 -0.00490 -0.00491 1.85463 A24 1.91892 0.00000 0.00000 -0.00812 -0.00807 1.91085 A25 1.92065 0.00000 0.00000 0.00455 0.00447 1.92512 A26 1.95492 0.00000 0.00000 0.00873 0.00871 1.96363 A27 1.92228 0.00000 0.00000 -0.00698 -0.00697 1.91531 A28 1.93512 0.00000 0.00000 0.00299 0.00296 1.93808 A29 1.88231 0.00000 0.00000 -0.00429 -0.00427 1.87804 A30 1.87822 0.00000 0.00000 0.00072 0.00067 1.87890 A31 1.88873 0.00000 0.00000 -0.00148 -0.00148 1.88725 A32 1.82988 0.00000 0.00000 -0.00088 -0.00119 1.82868 A33 1.63392 0.00000 0.00000 -0.00605 -0.00689 1.62703 A34 1.96093 -0.00005 0.00000 -0.02948 -0.02948 1.93146 A35 1.81009 -0.00001 0.00000 -0.01274 -0.01274 1.79735 D1 -1.04345 0.00000 0.00000 0.07803 0.07809 -0.96536 D2 1.05578 0.00000 0.00000 0.08413 0.08420 1.13998 D3 3.13211 0.00000 0.00000 0.09022 0.09010 -3.06098 D4 1.02667 0.00000 0.00000 0.06891 0.06898 1.09566 D5 3.12590 0.00000 0.00000 0.07501 0.07509 -3.08219 D6 -1.08096 0.00000 0.00000 0.08111 0.08099 -0.99996 D7 3.13859 0.00000 0.00000 0.06609 0.06613 -3.07846 D8 -1.04537 0.00000 0.00000 0.07219 0.07224 -0.97312 D9 1.03096 0.00000 0.00000 0.07828 0.07814 1.10910 D10 2.62987 0.00000 0.00000 -0.03224 -0.03236 2.59751 D11 -1.64407 0.00000 0.00000 -0.03922 -0.03922 -1.68329 D12 0.67061 0.00000 0.00000 -0.00851 -0.00842 0.66220 D13 -1.49975 0.00000 0.00000 -0.03405 -0.03409 -1.53383 D14 0.50949 0.00000 0.00000 -0.04103 -0.04095 0.46855 D15 2.82418 0.00000 0.00000 -0.01032 -0.01015 2.81403 D16 0.50418 0.00000 0.00000 -0.03611 -0.03634 0.46784 D17 2.51342 0.00000 0.00000 -0.04309 -0.04320 2.47022 D18 -1.45508 0.00000 0.00000 -0.01238 -0.01240 -1.46747 D19 -2.93137 0.00000 0.00000 -0.01835 -0.01823 -2.94961 D20 1.22425 0.00000 0.00000 -0.00095 -0.00087 1.22338 D21 -0.72971 0.00000 0.00000 -0.00151 -0.00122 -0.73094 D22 -0.18230 0.00000 0.00000 0.08857 0.08865 -0.09365 D23 -2.25234 0.00000 0.00000 0.06403 0.06423 -2.18811 D24 1.89842 0.00000 0.00000 0.09085 0.09061 1.98903 D25 2.87099 0.00000 0.00000 0.19675 0.19705 3.06804 D26 0.86054 0.00000 0.00000 0.20689 0.20718 1.06773 D27 -1.28011 0.00000 0.00000 0.19084 0.19112 -1.08899 D28 -1.68727 0.00000 0.00000 0.21009 0.20981 -1.47746 D29 2.58547 0.00000 0.00000 0.22023 0.21994 2.80542 D30 0.44482 0.00000 0.00000 0.20418 0.20387 0.64870 D31 0.47683 0.00000 0.00000 0.16987 0.16988 0.64670 D32 -1.53362 0.00000 0.00000 0.18001 0.18001 -1.35361 D33 2.60892 0.00000 0.00000 0.16396 0.16394 2.77286 D34 0.76867 -0.00001 0.00000 -0.06743 -0.06767 0.70100 D35 -0.93688 0.00000 0.00000 -0.06367 -0.06331 -1.00019 D36 -3.12850 -0.00001 0.00000 -0.03114 -0.03126 3.12343 D37 -0.23087 0.00000 0.00000 -0.09467 -0.09453 -0.32541 D38 1.02598 0.00000 0.00000 0.12179 0.12184 1.14782 D39 3.12076 0.00000 0.00000 0.11738 0.11741 -3.04502 D40 -1.07242 0.00000 0.00000 0.11291 0.11293 -0.95949 D41 3.13977 0.00000 0.00000 0.11619 0.11620 -3.02722 D42 -1.04863 0.00000 0.00000 0.11177 0.11176 -0.93687 D43 1.04137 0.00000 0.00000 0.10731 0.10729 1.14866 D44 -1.10040 0.00000 0.00000 0.10808 0.10807 -0.99234 D45 0.99438 0.00000 0.00000 0.10366 0.10363 1.09801 D46 3.08438 0.00000 0.00000 0.09920 0.09916 -3.09964 D47 0.55258 0.00000 0.00000 0.03978 0.03974 0.59232 D48 0.90203 -0.00001 0.00000 0.06085 0.06085 0.96288 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.591174 0.001800 NO RMS Displacement 0.124305 0.001200 NO Predicted change in Energy=-2.470662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264127 -0.251585 1.825779 2 1 0 0.648106 0.171448 2.619374 3 1 0 1.775474 -1.126244 2.226751 4 1 0 2.001382 0.481590 1.514754 5 6 0 0.382451 -0.673255 0.674666 6 1 0 -0.392694 -1.362380 1.022184 7 6 0 -0.378094 0.436542 -0.095451 8 1 0 -0.267737 -0.333526 -1.168144 9 6 0 -1.808171 0.727987 0.278864 10 1 0 -2.138138 1.579946 -0.316723 11 1 0 -1.835040 1.055500 1.324097 12 6 0 -2.763624 -0.442178 0.066101 13 1 0 -2.546780 -1.282354 0.724066 14 1 0 -3.785749 -0.123302 0.265043 15 1 0 -2.715313 -0.805167 -0.960252 16 8 0 1.163977 -1.320505 -0.314843 17 8 0 0.320279 -1.432196 -1.416770 18 1 0 1.565265 0.821977 -1.409688 19 8 0 0.253771 1.633636 -0.315949 20 8 0 1.616489 1.426183 -0.650564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090060 0.000000 3 H 1.089625 1.763268 0.000000 4 H 1.085277 1.774184 1.772881 0.000000 5 C 1.510039 2.136816 2.134169 2.158785 0.000000 6 H 2.150508 2.446816 2.491524 3.061773 1.093852 7 C 2.619453 2.914384 3.531682 2.873447 1.550213 8 H 3.364059 3.929256 4.040844 3.607112 1.983459 9 C 3.576524 3.438171 4.480508 4.012584 2.630393 10 H 4.418170 4.285754 5.395283 4.657931 3.523229 11 H 3.400734 2.936887 4.314000 3.883794 2.885762 12 C 4.399496 4.305303 5.073437 5.065296 3.212715 13 H 4.098691 3.989113 4.578680 4.941909 2.992296 14 H 5.287117 5.028800 5.981755 5.951350 4.224232 15 H 4.889209 5.008002 5.516089 5.479837 3.505210 16 O 2.394761 3.331917 2.621328 2.701152 1.417336 17 O 3.577543 4.355410 3.935282 3.883622 2.225749 18 H 3.422201 4.183026 4.130792 2.976310 2.824765 19 O 3.026858 3.302970 4.049424 2.780796 2.513886 20 O 3.011866 3.633816 3.849559 2.393533 2.772495 6 7 8 9 10 6 H 0.000000 7 C 2.117886 0.000000 8 H 2.423158 1.325086 0.000000 9 C 2.631680 1.506709 2.365075 0.000000 10 H 3.673763 2.110471 2.807970 1.090612 0.000000 11 H 2.831547 2.126245 3.255318 1.095673 1.749058 12 C 2.717016 2.547351 2.786506 1.525596 2.150993 13 H 2.176090 2.886071 3.110430 2.187515 3.072945 14 H 3.690719 3.472102 3.804554 2.153067 2.440108 15 H 3.104046 2.784297 2.501259 2.169994 2.536932 16 O 2.052466 2.348049 1.937022 3.658207 4.395064 17 O 2.541988 2.392863 1.270691 3.474459 4.040659 18 H 3.810384 2.377483 2.180235 3.773607 3.935008 19 O 3.344343 1.371461 2.206339 2.329293 2.392512 20 O 3.822432 2.294756 2.629595 3.616574 3.772575 11 12 13 14 15 11 H 0.000000 12 C 2.165146 0.000000 13 H 2.516381 1.088961 0.000000 14 H 2.513252 1.089037 1.757598 0.000000 15 H 3.074933 1.089723 1.758704 1.764121 0.000000 16 O 4.162407 4.042601 3.853635 5.125364 3.966235 17 O 4.283268 3.562233 3.581293 4.626140 3.133113 18 H 4.369232 4.745031 5.088225 5.686091 4.601406 19 O 2.717926 3.682340 4.174651 4.443209 3.895939 20 O 3.993713 4.815575 5.153503 5.694156 4.882554 16 17 18 19 20 16 O 0.000000 17 O 1.392316 0.000000 18 H 2.439252 2.575138 0.000000 19 O 3.091185 3.258152 1.890786 0.000000 20 O 2.803886 3.230722 0.971575 1.418451 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269826 -0.252772 1.818349 2 1 0 0.671211 0.211296 2.602270 3 1 0 1.752316 -1.133853 2.240466 4 1 0 2.030666 0.446531 1.486799 5 6 0 0.370501 -0.673390 0.680581 6 1 0 -0.426582 -1.326451 1.047571 7 6 0 -0.354220 0.441680 -0.116010 8 1 0 -0.273735 -0.358954 -1.168797 9 6 0 -1.772277 0.791393 0.254106 10 1 0 -2.074907 1.638599 -0.362410 11 1 0 -1.784524 1.146316 1.290629 12 6 0 -2.767823 -0.350459 0.073810 13 1 0 -2.577644 -1.180423 0.752653 14 1 0 -3.777807 0.008203 0.266930 15 1 0 -2.735296 -0.741076 -0.942977 16 8 0 1.126225 -1.372155 -0.293816 17 8 0 0.275603 -1.483115 -1.390481 18 1 0 1.596855 0.726573 -1.444380 19 8 0 0.317431 1.610404 -0.368747 20 8 0 1.671167 1.347931 -0.701178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8469784 1.3424793 1.1759404 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 520.7867066482 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 = 520.7741549062 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.000235 0.004599 0.011611 Ang= -1.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811360442 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529228 -0.000119587 0.000737919 2 1 0.000179901 0.000268152 -0.000227680 3 1 -0.000202694 0.000199528 0.000089110 4 1 0.000068070 0.000039259 -0.000010669 5 6 0.000084763 -0.000679546 0.000677519 6 1 0.000118942 -0.000301654 -0.000712495 7 6 -0.001072237 0.001704689 -0.001882839 8 1 -0.002656484 -0.002482968 0.000944237 9 6 -0.000146474 0.000767209 0.000311950 10 1 0.000357644 0.000150589 0.000193905 11 1 -0.000165358 -0.000414776 -0.000217534 12 6 -0.000312283 0.000150147 -0.000563614 13 1 0.000271844 0.000126226 0.000100530 14 1 0.000126482 -0.000147379 0.000129505 15 1 -0.000035840 0.000102630 0.000143335 16 8 0.000877119 -0.001076584 0.002349293 17 8 0.000060431 0.001238553 -0.001866638 18 1 0.001869895 0.002166351 0.001837786 19 8 0.001562721 -0.003067514 0.003192594 20 8 -0.000457213 0.001376677 -0.005226213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005226213 RMS 0.001301350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012611478 RMS 0.001464834 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08570 -0.00021 0.00148 0.00254 0.00520 Eigenvalues --- 0.00835 0.01548 0.02306 0.02546 0.03151 Eigenvalues --- 0.03412 0.03670 0.03793 0.04363 0.04452 Eigenvalues --- 0.04478 0.04558 0.04968 0.06062 0.07100 Eigenvalues --- 0.07202 0.09174 0.10613 0.11257 0.12078 Eigenvalues --- 0.12290 0.13238 0.14359 0.15107 0.15456 Eigenvalues --- 0.16039 0.17103 0.18587 0.19898 0.20940 Eigenvalues --- 0.23636 0.25516 0.27204 0.27691 0.29421 Eigenvalues --- 0.30116 0.30670 0.31862 0.32632 0.32844 Eigenvalues --- 0.32960 0.33021 0.33118 0.33293 0.33500 Eigenvalues --- 0.33754 0.34492 0.44458 0.46638 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73499 -0.58933 -0.13316 0.11927 0.10794 A19 R6 D20 A33 D21 1 -0.08603 0.06835 -0.06343 -0.06323 -0.05801 RFO step: Lambda0=6.893935458D-07 Lambda=-1.45628232D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12791257 RMS(Int)= 0.00977842 Iteration 2 RMS(Cart)= 0.01175379 RMS(Int)= 0.00055563 Iteration 3 RMS(Cart)= 0.00010146 RMS(Int)= 0.00054963 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05992 -0.00016 0.00000 -0.00137 -0.00137 2.05855 R2 2.05909 -0.00022 0.00000 -0.00150 -0.00150 2.05759 R3 2.05088 0.00008 0.00000 0.00306 0.00306 2.05394 R4 2.85356 0.00028 0.00000 0.00061 0.00061 2.85417 R5 2.06708 -0.00012 0.00000 -0.00290 -0.00290 2.06419 R6 2.92948 0.00105 0.00000 0.00544 0.00529 2.93477 R7 2.67838 -0.00032 0.00000 -0.00226 -0.00171 2.67667 R8 2.50405 0.00039 0.00000 -0.00333 -0.00400 2.50005 R9 2.84727 0.00007 0.00000 0.00260 0.00260 2.84987 R10 2.59169 0.00182 0.00000 -0.00598 -0.00598 2.58571 R11 2.40126 0.00010 0.00000 0.00086 0.00051 2.40177 R12 2.06096 -0.00010 0.00000 -0.00086 -0.00086 2.06010 R13 2.07052 -0.00033 0.00000 -0.00151 -0.00151 2.06901 R14 2.88296 -0.00018 0.00000 -0.00144 -0.00144 2.88151 R15 2.05784 0.00002 0.00000 -0.00065 -0.00065 2.05718 R16 2.05798 -0.00014 0.00000 -0.00089 -0.00089 2.05709 R17 2.05928 -0.00017 0.00000 -0.00107 -0.00107 2.05821 R18 2.63110 0.00186 0.00000 0.00982 0.01037 2.64146 R19 1.83601 -0.00288 0.00000 -0.00951 -0.00951 1.82650 R20 2.68048 0.00164 0.00000 0.00087 0.00087 2.68136 A1 1.88475 -0.00003 0.00000 0.00273 0.00270 1.88745 A2 1.90749 -0.00013 0.00000 -0.00419 -0.00421 1.90328 A3 1.91069 0.00005 0.00000 0.00062 0.00060 1.91129 A4 1.90599 -0.00001 0.00000 -0.00178 -0.00177 1.90422 A5 1.90749 0.00016 0.00000 0.00860 0.00859 1.91609 A6 1.94639 -0.00004 0.00000 -0.00571 -0.00571 1.94067 A7 1.92569 0.00034 0.00000 0.01623 0.01613 1.94182 A8 2.05470 -0.00067 0.00000 -0.02770 -0.02709 2.02762 A9 1.91534 0.00026 0.00000 0.00365 0.00393 1.91927 A10 1.83504 -0.00015 0.00000 0.01003 0.01005 1.84510 A11 1.90165 -0.00033 0.00000 -0.00154 -0.00158 1.90007 A12 1.82412 0.00053 0.00000 -0.00035 -0.00138 1.82274 A13 1.51603 -0.00013 0.00000 -0.00512 -0.00648 1.50955 A14 2.07227 -0.00080 0.00000 0.00707 0.00741 2.07968 A15 2.06999 0.00200 0.00000 -0.01032 -0.01024 2.05975 A16 1.97422 -0.00008 0.00000 0.01117 0.01197 1.98619 A17 1.91637 0.00112 0.00000 0.03210 0.03253 1.94890 A18 1.88430 -0.00159 0.00000 -0.02287 -0.02356 1.86074 A19 2.34536 -0.00014 0.00000 0.00670 0.00290 2.34827 A20 1.87821 -0.00009 0.00000 -0.01116 -0.01115 1.86706 A21 1.89451 0.00015 0.00000 0.00335 0.00332 1.89783 A22 1.99480 -0.00019 0.00000 0.00820 0.00819 2.00299 A23 1.85463 -0.00001 0.00000 -0.00067 -0.00067 1.85396 A24 1.91085 0.00024 0.00000 0.00031 0.00033 1.91118 A25 1.92512 -0.00008 0.00000 -0.00085 -0.00088 1.92424 A26 1.96363 -0.00050 0.00000 -0.00013 -0.00015 1.96348 A27 1.91531 0.00018 0.00000 -0.00387 -0.00388 1.91143 A28 1.93808 0.00006 0.00000 0.00654 0.00653 1.94461 A29 1.87804 0.00009 0.00000 -0.00740 -0.00742 1.87062 A30 1.87890 0.00018 0.00000 0.00436 0.00433 1.88323 A31 1.88725 -0.00001 0.00000 0.00023 0.00024 1.88749 A32 1.82868 -0.00066 0.00000 0.00510 0.00415 1.83283 A33 1.62703 0.00058 0.00000 0.01585 0.01349 1.64052 A34 1.93146 0.01261 0.00000 0.06411 0.06411 1.99557 A35 1.79735 0.00319 0.00000 0.02759 0.02759 1.82494 D1 -0.96536 -0.00007 0.00000 0.04020 0.04028 -0.92508 D2 1.13998 -0.00049 0.00000 0.04668 0.04683 1.18681 D3 -3.06098 -0.00005 0.00000 0.02958 0.02934 -3.03164 D4 1.09566 0.00002 0.00000 0.04892 0.04902 1.14467 D5 -3.08219 -0.00040 0.00000 0.05540 0.05557 -3.02662 D6 -0.99996 0.00004 0.00000 0.03830 0.03808 -0.96189 D7 -3.07846 0.00009 0.00000 0.04877 0.04884 -3.02962 D8 -0.97312 -0.00033 0.00000 0.05525 0.05539 -0.91773 D9 1.10910 0.00011 0.00000 0.03815 0.03790 1.14701 D10 2.59751 0.00110 0.00000 0.04189 0.04173 2.63924 D11 -1.68329 0.00078 0.00000 0.05320 0.05326 -1.63003 D12 0.66220 -0.00042 0.00000 0.00944 0.00962 0.67182 D13 -1.53383 0.00097 0.00000 0.05276 0.05265 -1.48118 D14 0.46855 0.00065 0.00000 0.06407 0.06419 0.53273 D15 2.81403 -0.00054 0.00000 0.02031 0.02055 2.83458 D16 0.46784 0.00077 0.00000 0.05500 0.05445 0.52229 D17 2.47022 0.00045 0.00000 0.06631 0.06598 2.53621 D18 -1.46747 -0.00075 0.00000 0.02255 0.02234 -1.44513 D19 -2.94961 0.00054 0.00000 0.04110 0.04133 -2.90828 D20 1.22338 0.00017 0.00000 0.01989 0.02000 1.24338 D21 -0.73094 0.00023 0.00000 0.00930 0.00989 -0.72105 D22 -0.09365 -0.00115 0.00000 -0.14374 -0.14360 -0.23725 D23 -2.18811 -0.00019 0.00000 -0.15123 -0.15098 -2.33910 D24 1.98903 0.00110 0.00000 -0.15228 -0.15257 1.83647 D25 3.06804 0.00012 0.00000 0.15781 0.15828 -3.05687 D26 1.06773 0.00011 0.00000 0.16265 0.16313 1.23085 D27 -1.08899 0.00024 0.00000 0.15543 0.15588 -0.93311 D28 -1.47746 -0.00051 0.00000 0.16211 0.16166 -1.31579 D29 2.80542 -0.00052 0.00000 0.16695 0.16651 2.97193 D30 0.64870 -0.00039 0.00000 0.15974 0.15927 0.80796 D31 0.64670 -0.00026 0.00000 0.19383 0.19382 0.84052 D32 -1.35361 -0.00027 0.00000 0.19867 0.19867 -1.15494 D33 2.77286 -0.00014 0.00000 0.19146 0.19142 2.96428 D34 0.70100 0.00241 0.00000 0.12395 0.12302 0.82402 D35 -1.00019 0.00102 0.00000 0.11551 0.11626 -0.88394 D36 3.12343 0.00145 0.00000 0.09633 0.09652 -3.06324 D37 -0.32541 0.00136 0.00000 0.15595 0.15601 -0.16940 D38 1.14782 -0.00004 0.00000 0.15447 0.15447 1.30228 D39 -3.04502 -0.00012 0.00000 0.14240 0.14241 -2.90261 D40 -0.95949 0.00003 0.00000 0.14431 0.14430 -0.81519 D41 -3.02722 -0.00010 0.00000 0.14586 0.14586 -2.88136 D42 -0.93687 -0.00019 0.00000 0.13380 0.13381 -0.80307 D43 1.14866 -0.00003 0.00000 0.13570 0.13570 1.28436 D44 -0.99234 -0.00003 0.00000 0.14474 0.14474 -0.84760 D45 1.09801 -0.00011 0.00000 0.13267 0.13268 1.23069 D46 -3.09964 0.00004 0.00000 0.13458 0.13457 -2.96507 D47 0.59232 -0.00063 0.00000 -0.06781 -0.06806 0.52426 D48 0.96288 0.00088 0.00000 -0.16301 -0.16301 0.79987 Item Value Threshold Converged? Maximum Force 0.012611 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.589814 0.001800 NO RMS Displacement 0.129933 0.001200 NO Predicted change in Energy=-9.465853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183240 -0.317316 1.828324 2 1 0 0.516636 0.021849 2.620321 3 1 0 1.741159 -1.175663 2.199158 4 1 0 1.879334 0.480994 1.584395 5 6 0 0.369003 -0.719474 0.621474 6 1 0 -0.406821 -1.440209 0.889429 7 6 0 -0.363324 0.429051 -0.124473 8 1 0 -0.242872 -0.311396 -1.214189 9 6 0 -1.791561 0.748317 0.239574 10 1 0 -2.133363 1.515341 -0.455614 11 1 0 -1.806987 1.207430 1.233417 12 6 0 -2.743834 -0.441694 0.193085 13 1 0 -2.608281 -1.116894 1.036183 14 1 0 -3.772124 -0.086194 0.227979 15 1 0 -2.615222 -1.018499 -0.721801 16 8 0 1.211512 -1.297041 -0.359788 17 8 0 0.436602 -1.340335 -1.522324 18 1 0 1.593479 0.896139 -1.432543 19 8 0 0.284625 1.627250 -0.253775 20 8 0 1.628782 1.520463 -0.695536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089336 0.000000 3 H 1.088830 1.763766 0.000000 4 H 1.086898 1.772260 1.772438 0.000000 5 C 1.510364 2.136994 2.140095 2.156256 0.000000 6 H 2.161182 2.446707 2.529663 3.066024 1.092320 7 C 2.600450 2.911020 3.521820 2.820008 1.553013 8 H 3.360166 3.923184 4.041569 3.600516 1.977519 9 C 3.536827 3.394626 4.474571 3.918607 2.639753 10 H 4.424349 4.326013 5.413062 4.618793 3.523685 11 H 3.408845 2.954375 4.381910 3.773574 2.970247 12 C 4.255748 4.091089 4.967716 4.915362 3.154431 13 H 3.955053 3.683929 4.502621 4.795046 3.032185 14 H 5.212500 4.912070 5.955567 5.839567 4.207709 15 H 4.628510 4.696875 5.247357 5.269540 3.286245 16 O 2.397603 3.332173 2.616002 2.717948 1.416433 17 O 3.582022 4.361589 3.946950 3.879487 2.232915 18 H 3.503431 4.283653 4.183710 3.058754 2.885920 19 O 2.987304 3.300238 3.999337 2.689958 2.506052 20 O 3.153698 3.804947 3.957396 2.518206 2.887711 6 7 8 9 10 6 H 0.000000 7 C 2.126975 0.000000 8 H 2.392970 1.322971 0.000000 9 C 2.670106 1.508086 2.373786 0.000000 10 H 3.677684 2.103026 2.736122 1.090156 0.000000 11 H 3.014761 2.129297 3.277815 1.094873 1.747615 12 C 2.635063 2.554578 2.872666 1.524832 2.150226 13 H 2.229909 2.962584 3.362761 2.186466 3.062624 14 H 3.687294 3.465490 3.819187 2.149226 2.391182 15 H 2.766032 2.742854 2.523983 2.173545 2.592950 16 O 2.049401 2.348377 1.953644 3.682550 4.371139 17 O 2.556930 2.392613 1.270963 3.525828 3.987164 18 H 3.853735 2.399644 2.208620 3.778402 3.902198 19 O 3.345792 1.368298 2.226881 2.307914 2.428977 20 O 3.927006 2.342174 2.669793 3.628965 3.769790 11 12 13 14 15 11 H 0.000000 12 C 2.163234 0.000000 13 H 2.466466 1.088615 0.000000 14 H 2.558541 1.088567 1.752161 0.000000 15 H 3.070974 1.089156 1.760749 1.763434 0.000000 16 O 4.233440 4.084366 4.070873 5.162194 3.853898 17 O 4.372518 3.723622 3.983365 4.727559 3.171442 18 H 4.332138 4.821281 5.272731 5.701930 4.678051 19 O 2.600545 3.694832 4.190850 4.430033 3.953246 20 O 3.952640 4.874370 5.282727 5.709992 4.945563 16 17 18 19 20 16 O 0.000000 17 O 1.397801 0.000000 18 H 2.471182 2.519571 0.000000 19 O 3.069501 3.230925 1.907122 0.000000 20 O 2.867956 3.207653 0.966544 1.418913 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018573 -0.473003 1.892686 2 1 0 0.304093 -0.151336 2.649456 3 1 0 1.517562 -1.369627 2.256864 4 1 0 1.757335 0.310691 1.746394 5 6 0 0.287553 -0.781057 0.607418 6 1 0 -0.529970 -1.485644 0.775868 7 6 0 -0.346615 0.431232 -0.127454 8 1 0 -0.166459 -0.255113 -1.244023 9 6 0 -1.787507 0.783606 0.144545 10 1 0 -2.049007 1.598078 -0.531245 11 1 0 -1.864824 1.190328 1.158126 12 6 0 -2.771901 -0.366310 -0.039234 13 1 0 -2.724365 -1.089262 0.773271 14 1 0 -3.787563 0.024661 -0.062703 15 1 0 -2.591788 -0.898802 -0.972118 16 8 0 1.184149 -1.337235 -0.337602 17 8 0 0.500675 -1.290937 -1.556031 18 1 0 1.719978 0.893458 -1.256098 19 8 0 0.348430 1.609774 -0.141261 20 8 0 1.718546 1.476619 -0.485302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8157444 1.3300546 1.1747792 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.3247109910 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.3121136781 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997917 -0.050379 0.040096 -0.003879 Ang= -7.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.811116267 A.U. after 18 cycles NFock= 18 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 0.000323159 -0.000125813 -0.000639712 2 1 -0.000196172 0.000255374 0.000035131 3 1 -0.000116440 -0.000294433 0.000178127 4 1 0.000167157 -0.000332081 -0.000205231 5 6 0.000099493 0.000859122 -0.000038948 6 1 -0.000494088 -0.000384448 0.000148996 7 6 0.001630956 -0.000712140 0.001550116 8 1 0.001492878 0.000272789 0.000053625 9 6 -0.000113980 0.000292083 -0.000214824 10 1 0.000121950 0.000504575 0.000180447 11 1 -0.000081484 -0.000136639 -0.000150174 12 6 -0.000488365 -0.000065626 0.000180750 13 1 0.000933031 -0.000265369 0.000235821 14 1 -0.000237319 -0.000233751 -0.000064338 15 1 -0.000131090 -0.000004103 -0.000562734 16 8 -0.000315940 0.001812146 -0.002038451 17 8 0.000228597 -0.000803146 0.001323458 18 1 -0.001617426 -0.001992582 -0.001745094 19 8 -0.001724991 0.002829845 -0.002190755 20 8 0.000520076 -0.001475804 0.003963790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003963790 RMS 0.001046936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011351198 RMS 0.001321980 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08579 -0.00035 0.00156 0.00254 0.00522 Eigenvalues --- 0.00958 0.01549 0.02309 0.02551 0.03152 Eigenvalues --- 0.03414 0.03670 0.03793 0.04364 0.04454 Eigenvalues --- 0.04478 0.04558 0.04969 0.06092 0.07100 Eigenvalues --- 0.07204 0.09189 0.10623 0.11265 0.12078 Eigenvalues --- 0.12290 0.13246 0.14361 0.15111 0.15464 Eigenvalues --- 0.16042 0.17116 0.18613 0.19898 0.20948 Eigenvalues --- 0.23645 0.25544 0.27208 0.27709 0.29440 Eigenvalues --- 0.30121 0.30699 0.31862 0.32669 0.32854 Eigenvalues --- 0.32963 0.33022 0.33121 0.33300 0.33502 Eigenvalues --- 0.33757 0.34492 0.44711 0.46751 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73635 0.58728 0.13737 -0.11781 -0.10716 A19 R6 A33 D27 D20 1 0.08403 -0.06630 0.06587 0.05737 0.05494 RFO step: Lambda0=1.883540250D-07 Lambda=-1.16075626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14430006 RMS(Int)= 0.02687157 Iteration 2 RMS(Cart)= 0.04559992 RMS(Int)= 0.00112656 Iteration 3 RMS(Cart)= 0.00150603 RMS(Int)= 0.00007231 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00007229 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 0.00023 0.00000 0.00056 0.00056 2.05911 R2 2.05759 0.00023 0.00000 0.00017 0.00017 2.05776 R3 2.05394 -0.00009 0.00000 -0.00086 -0.00086 2.05308 R4 2.85417 -0.00054 0.00000 -0.00080 -0.00080 2.85337 R5 2.06419 0.00064 0.00000 0.00312 0.00312 2.06730 R6 2.93477 -0.00107 0.00000 -0.00149 -0.00150 2.93327 R7 2.67667 0.00029 0.00000 -0.00228 -0.00221 2.67446 R8 2.50005 -0.00009 0.00000 0.00115 0.00107 2.50112 R9 2.84987 -0.00008 0.00000 -0.00009 -0.00009 2.84978 R10 2.58571 -0.00190 0.00000 0.00124 0.00124 2.58695 R11 2.40177 -0.00035 0.00000 0.00199 0.00194 2.40371 R12 2.06010 0.00020 0.00000 -0.00056 -0.00056 2.05954 R13 2.06901 -0.00019 0.00000 0.00007 0.00007 2.06908 R14 2.88151 0.00040 0.00000 0.00102 0.00102 2.88253 R15 2.05718 0.00046 0.00000 0.00103 0.00103 2.05822 R16 2.05709 0.00015 0.00000 0.00032 0.00032 2.05742 R17 2.05821 0.00046 0.00000 0.00019 0.00019 2.05839 R18 2.64146 -0.00157 0.00000 -0.00396 -0.00391 2.63755 R19 1.82650 0.00268 0.00000 0.00252 0.00252 1.82902 R20 2.68136 -0.00147 0.00000 -0.00048 -0.00048 2.68088 A1 1.88745 0.00007 0.00000 -0.00023 -0.00023 1.88722 A2 1.90328 0.00017 0.00000 -0.00034 -0.00034 1.90294 A3 1.91129 -0.00006 0.00000 -0.00020 -0.00020 1.91108 A4 1.90422 0.00008 0.00000 0.00182 0.00182 1.90604 A5 1.91609 -0.00009 0.00000 -0.00010 -0.00010 1.91599 A6 1.94067 -0.00016 0.00000 -0.00092 -0.00092 1.93975 A7 1.94182 -0.00008 0.00000 -0.00441 -0.00441 1.93741 A8 2.02762 0.00059 0.00000 0.00692 0.00698 2.03460 A9 1.91927 -0.00037 0.00000 0.00035 0.00036 1.91963 A10 1.84510 -0.00009 0.00000 -0.00892 -0.00893 1.83617 A11 1.90007 0.00035 0.00000 0.00258 0.00261 1.90268 A12 1.82274 -0.00040 0.00000 0.00368 0.00355 1.82629 A13 1.50955 -0.00007 0.00000 0.00067 0.00048 1.51003 A14 2.07968 0.00021 0.00000 -0.02085 -0.02079 2.05889 A15 2.05975 -0.00133 0.00000 0.00629 0.00638 2.06612 A16 1.98619 0.00009 0.00000 0.00031 0.00032 1.98651 A17 1.94890 -0.00085 0.00000 -0.00589 -0.00585 1.94305 A18 1.86074 0.00150 0.00000 0.01578 0.01575 1.87649 A19 2.34827 0.00031 0.00000 0.00118 0.00072 2.34898 A20 1.86706 0.00071 0.00000 0.01328 0.01332 1.88038 A21 1.89783 0.00037 0.00000 -0.00169 -0.00182 1.89601 A22 2.00299 -0.00180 0.00000 -0.01609 -0.01613 1.98686 A23 1.85396 -0.00038 0.00000 0.00425 0.00424 1.85820 A24 1.91118 0.00066 0.00000 0.00465 0.00473 1.91591 A25 1.92424 0.00053 0.00000 -0.00248 -0.00258 1.92165 A26 1.96348 -0.00091 0.00000 -0.00531 -0.00534 1.95814 A27 1.91143 0.00066 0.00000 0.00701 0.00702 1.91845 A28 1.94461 -0.00010 0.00000 -0.00674 -0.00677 1.93784 A29 1.87062 0.00033 0.00000 0.00816 0.00816 1.87878 A30 1.88323 0.00031 0.00000 -0.00362 -0.00369 1.87954 A31 1.88749 -0.00026 0.00000 0.00116 0.00117 1.88866 A32 1.83283 0.00051 0.00000 -0.00215 -0.00225 1.83059 A33 1.64052 -0.00051 0.00000 -0.00414 -0.00444 1.63608 A34 1.99557 -0.01135 0.00000 -0.02267 -0.02267 1.97289 A35 1.82494 -0.00285 0.00000 -0.00962 -0.00962 1.81532 D1 -0.92508 -0.00020 0.00000 -0.06553 -0.06552 -0.99060 D2 1.18681 0.00006 0.00000 -0.07588 -0.07586 1.11095 D3 -3.03164 -0.00035 0.00000 -0.06613 -0.06615 -3.09780 D4 1.14467 -0.00021 0.00000 -0.06599 -0.06599 1.07868 D5 -3.02662 0.00005 0.00000 -0.07635 -0.07632 -3.10295 D6 -0.96189 -0.00035 0.00000 -0.06659 -0.06662 -1.02851 D7 -3.02962 -0.00027 0.00000 -0.06438 -0.06437 -3.09399 D8 -0.91773 -0.00001 0.00000 -0.07473 -0.07471 -0.99244 D9 1.14701 -0.00041 0.00000 -0.06498 -0.06500 1.08200 D10 2.63924 -0.00076 0.00000 -0.01188 -0.01190 2.62734 D11 -1.63003 -0.00066 0.00000 -0.01523 -0.01520 -1.64523 D12 0.67182 0.00046 0.00000 -0.00650 -0.00646 0.66535 D13 -1.48118 -0.00054 0.00000 -0.01995 -0.01997 -1.50115 D14 0.53273 -0.00044 0.00000 -0.02329 -0.02327 0.50947 D15 2.83458 0.00069 0.00000 -0.01457 -0.01453 2.82005 D16 0.52229 -0.00035 0.00000 -0.01917 -0.01924 0.50305 D17 2.53621 -0.00025 0.00000 -0.02252 -0.02254 2.51367 D18 -1.44513 0.00087 0.00000 -0.01379 -0.01380 -1.45893 D19 -2.90828 -0.00064 0.00000 -0.01455 -0.01452 -2.92279 D20 1.24338 -0.00054 0.00000 -0.01098 -0.01096 1.23242 D21 -0.72105 -0.00039 0.00000 -0.00368 -0.00360 -0.72465 D22 -0.23725 0.00043 0.00000 0.05176 0.05176 -0.18549 D23 -2.33910 0.00022 0.00000 0.07450 0.07451 -2.26459 D24 1.83647 -0.00117 0.00000 0.05800 0.05801 1.89447 D25 -3.05687 -0.00025 0.00000 -0.26328 -0.26323 2.96309 D26 1.23085 -0.00035 0.00000 -0.27418 -0.27414 0.95671 D27 -0.93311 -0.00004 0.00000 -0.25800 -0.25801 -1.19112 D28 -1.31579 -0.00017 0.00000 -0.27356 -0.27361 -1.58941 D29 2.97193 -0.00027 0.00000 -0.28446 -0.28452 2.68741 D30 0.80796 0.00003 0.00000 -0.26828 -0.26839 0.53958 D31 0.84052 -0.00011 0.00000 -0.26938 -0.26931 0.57121 D32 -1.15494 -0.00021 0.00000 -0.28027 -0.28022 -1.43516 D33 2.96428 0.00010 0.00000 -0.26409 -0.26408 2.70020 D34 0.82402 -0.00167 0.00000 -0.03638 -0.03652 0.78750 D35 -0.88394 -0.00045 0.00000 -0.03670 -0.03662 -0.92056 D36 -3.06324 -0.00105 0.00000 -0.04424 -0.04419 -3.10743 D37 -0.16940 -0.00072 0.00000 -0.05554 -0.05556 -0.22496 D38 1.30228 -0.00060 0.00000 -0.20622 -0.20619 1.09610 D39 -2.90261 -0.00032 0.00000 -0.19465 -0.19462 -3.09724 D40 -0.81519 -0.00028 0.00000 -0.19288 -0.19288 -1.00807 D41 -2.88136 -0.00041 0.00000 -0.19652 -0.19650 -3.07786 D42 -0.80307 -0.00013 0.00000 -0.18495 -0.18494 -0.98801 D43 1.28436 -0.00009 0.00000 -0.18318 -0.18320 1.10116 D44 -0.84760 -0.00018 0.00000 -0.19006 -0.19007 -1.03767 D45 1.23069 0.00010 0.00000 -0.17849 -0.17851 1.05218 D46 -2.96507 0.00015 0.00000 -0.17672 -0.17676 3.14135 D47 0.52426 0.00044 0.00000 0.02356 0.02348 0.54774 D48 0.79987 -0.00029 0.00000 0.07592 0.07592 0.87579 Item Value Threshold Converged? Maximum Force 0.011351 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.861171 0.001800 NO RMS Displacement 0.179646 0.001200 NO Predicted change in Energy=-1.137818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253076 -0.225032 1.843234 2 1 0 0.624568 0.230580 2.607887 3 1 0 1.765758 -1.076088 2.288889 4 1 0 1.989149 0.501506 1.510526 5 6 0 0.391095 -0.691947 0.694801 6 1 0 -0.380029 -1.386681 1.040462 7 6 0 -0.373518 0.406813 -0.090999 8 1 0 -0.279778 -0.392807 -1.141511 9 6 0 -1.792768 0.710872 0.318210 10 1 0 -2.103153 1.614505 -0.206102 11 1 0 -1.804909 0.952023 1.386165 12 6 0 -2.774539 -0.419050 0.024683 13 1 0 -2.537095 -1.325137 0.580471 14 1 0 -3.782659 -0.116042 0.302588 15 1 0 -2.774796 -0.671246 -1.034975 16 8 0 1.190318 -1.337295 -0.278715 17 8 0 0.364257 -1.459511 -1.397088 18 1 0 1.534068 0.815314 -1.483266 19 8 0 0.255042 1.601723 -0.317136 20 8 0 1.595894 1.449619 -0.754830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089633 0.000000 3 H 1.088920 1.763932 0.000000 4 H 1.086442 1.771915 1.773289 0.000000 5 C 1.509940 2.136695 2.139715 2.154881 0.000000 6 H 2.158912 2.466084 2.501887 3.065814 1.093970 7 C 2.605051 2.882919 3.526948 2.855879 1.552220 8 H 3.359537 3.906973 4.052003 3.602933 1.977776 9 C 3.532532 3.364047 4.442961 3.970938 2.622781 10 H 4.341423 4.156230 5.332236 4.575207 3.514630 11 H 3.308420 2.813440 4.204499 3.822736 2.828967 12 C 4.423398 4.318436 5.115918 5.074236 3.247271 13 H 4.143694 4.065315 4.636298 4.968753 2.998049 14 H 5.267267 4.985800 5.970931 5.929102 4.231516 15 H 4.970608 5.063537 5.641683 5.527213 3.607689 16 O 2.396609 3.333283 2.644230 2.687136 1.415261 17 O 3.579613 4.354768 3.962026 3.865240 2.228425 18 H 3.496695 4.231624 4.226137 3.044399 2.884822 19 O 3.000051 3.251514 4.030422 2.749174 2.510667 20 O 3.109970 3.706399 3.958822 2.487047 2.852941 6 7 8 9 10 6 H 0.000000 7 C 2.120582 0.000000 8 H 2.399759 1.323538 0.000000 9 C 2.630058 1.508037 2.374453 0.000000 10 H 3.678342 2.112678 2.868621 1.089860 0.000000 11 H 2.760313 2.127945 3.244031 1.094910 1.750185 12 C 2.775210 2.541719 2.754002 1.525371 2.153919 13 H 2.206425 2.851594 2.988299 2.183606 3.073841 14 H 3.706329 3.471388 3.798973 2.154924 2.464609 15 H 3.248722 2.796325 2.512765 2.169271 2.522457 16 O 2.051501 2.350049 1.948758 3.667439 4.423274 17 O 2.549690 2.394441 1.271990 3.507930 4.117783 18 H 3.857688 2.396698 2.205990 3.784714 3.936906 19 O 3.343194 1.368954 2.223461 2.321810 2.360842 20 O 3.895118 2.325231 2.657481 3.630453 3.743159 11 12 13 14 15 11 H 0.000000 12 C 2.161864 0.000000 13 H 2.524024 1.089161 0.000000 14 H 2.495275 1.088739 1.757999 0.000000 15 H 3.072067 1.089255 1.758903 1.764402 0.000000 16 O 4.121188 4.081092 3.825173 5.153627 4.091170 17 O 4.274024 3.599449 3.513778 4.678753 3.256707 18 H 4.404667 4.728811 5.041320 5.685445 4.580080 19 O 2.750771 3.657694 4.143456 4.431456 3.855073 20 O 4.049311 4.816663 5.154017 5.700725 4.866156 16 17 18 19 20 16 O 0.000000 17 O 1.395734 0.000000 18 H 2.490549 2.559436 0.000000 19 O 3.084485 3.247981 1.901107 0.000000 20 O 2.856233 3.223735 0.967876 1.418660 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238169 -0.274894 1.840669 2 1 0 0.614584 0.185243 2.606643 3 1 0 1.728166 -1.142935 2.279024 4 1 0 1.992926 0.438837 1.522417 5 6 0 0.374232 -0.707587 0.680364 6 1 0 -0.414940 -1.388891 1.011728 7 6 0 -0.359529 0.418086 -0.096709 8 1 0 -0.276271 -0.370178 -1.156644 9 6 0 -1.774472 0.749185 0.306383 10 1 0 -2.060466 1.666172 -0.208532 11 1 0 -1.788939 0.977092 1.377214 12 6 0 -2.779429 -0.354324 -0.008397 13 1 0 -2.566643 -1.272501 0.537447 14 1 0 -3.782426 -0.031977 0.266274 15 1 0 -2.777668 -0.593094 -1.071159 16 8 0 1.165708 -1.358652 -0.295672 17 8 0 0.345274 -1.447959 -1.421276 18 1 0 1.566934 0.800566 -1.470249 19 8 0 0.297582 1.601136 -0.303185 20 8 0 1.637801 1.424083 -0.733371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8238776 1.3319924 1.1749303 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.6502043289 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.6375893765 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998667 0.038104 -0.034601 -0.003887 Ang= 5.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812012749 A.U. after 19 cycles NFock= 19 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000129775 -0.000075393 -0.000312445 2 1 -0.000091581 0.000112586 -0.000012558 3 1 -0.000069476 -0.000116725 0.000096280 4 1 0.000086459 -0.000121281 -0.000107226 5 6 -0.000070296 0.000437998 0.000152346 6 1 -0.000064783 -0.000154314 0.000077004 7 6 0.000715735 -0.000212351 0.000075685 8 1 0.000291602 -0.000130486 0.000161410 9 6 0.000066927 0.000083340 -0.000070680 10 1 0.000036875 0.000126269 0.000080953 11 1 -0.000031282 -0.000069329 0.000065377 12 6 -0.000011993 -0.000041806 0.000091543 13 1 0.000142573 -0.000096525 -0.000061841 14 1 -0.000062172 -0.000022188 0.000019408 15 1 -0.000067588 0.000038101 -0.000129011 16 8 -0.000110126 0.000760217 -0.000857682 17 8 0.000245451 -0.000148176 0.000435218 18 1 -0.000724845 -0.000991529 -0.000652117 19 8 -0.000689720 0.001058629 -0.000809767 20 8 0.000278465 -0.000437035 0.001758104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758104 RMS 0.000416575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004928850 RMS 0.000569891 Search for a saddle point. Step number 23 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 3 4 7 8 9 10 11 12 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08577 0.00043 0.00160 0.00242 0.00300 Eigenvalues --- 0.00701 0.01422 0.01968 0.02537 0.03158 Eigenvalues --- 0.03411 0.03674 0.03794 0.04363 0.04454 Eigenvalues --- 0.04478 0.04559 0.04971 0.06083 0.07101 Eigenvalues --- 0.07202 0.09178 0.10624 0.11264 0.12078 Eigenvalues --- 0.12290 0.13245 0.14351 0.15110 0.15462 Eigenvalues --- 0.16038 0.17118 0.18596 0.19884 0.20929 Eigenvalues --- 0.23648 0.25540 0.27209 0.27709 0.29436 Eigenvalues --- 0.30118 0.30663 0.31864 0.32641 0.32850 Eigenvalues --- 0.32961 0.33020 0.33120 0.33295 0.33501 Eigenvalues --- 0.33751 0.34493 0.44617 0.46654 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73573 -0.58742 -0.13594 0.12016 0.10740 A19 R6 A33 D27 D20 1 -0.08499 0.06708 -0.06429 -0.05792 -0.05686 RFO step: Lambda0=9.281537702D-08 Lambda=-3.33567491D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08660274 RMS(Int)= 0.00485977 Iteration 2 RMS(Cart)= 0.00567420 RMS(Int)= 0.00001899 Iteration 3 RMS(Cart)= 0.00001797 RMS(Int)= 0.00001392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00009 0.00000 0.00052 0.00052 2.05963 R2 2.05776 0.00010 0.00000 0.00019 0.00019 2.05795 R3 2.05308 0.00001 0.00000 -0.00016 -0.00016 2.05292 R4 2.85337 -0.00029 0.00000 -0.00125 -0.00125 2.85212 R5 2.06730 0.00017 0.00000 0.00134 0.00134 2.06864 R6 2.93327 -0.00049 0.00000 -0.00115 -0.00117 2.93210 R7 2.67446 0.00012 0.00000 0.00054 0.00055 2.67501 R8 2.50112 -0.00006 0.00000 -0.00544 -0.00545 2.49567 R9 2.84978 -0.00007 0.00000 -0.00060 -0.00060 2.84917 R10 2.58695 -0.00089 0.00000 -0.00132 -0.00132 2.58563 R11 2.40371 -0.00018 0.00000 0.00874 0.00874 2.41246 R12 2.05954 0.00005 0.00000 -0.00030 -0.00030 2.05924 R13 2.06908 0.00005 0.00000 0.00055 0.00055 2.06963 R14 2.88253 0.00011 0.00000 0.00020 0.00020 2.88273 R15 2.05822 0.00008 0.00000 0.00042 0.00042 2.05863 R16 2.05742 0.00006 0.00000 0.00035 0.00035 2.05777 R17 2.05839 0.00012 0.00000 0.00009 0.00009 2.05848 R18 2.63755 -0.00059 0.00000 -0.00062 -0.00061 2.63695 R19 1.82902 0.00118 0.00000 0.00339 0.00339 1.83241 R20 2.68088 -0.00061 0.00000 0.00004 0.00004 2.68092 A1 1.88722 0.00004 0.00000 0.00000 0.00000 1.88722 A2 1.90294 0.00009 0.00000 -0.00007 -0.00007 1.90287 A3 1.91108 -0.00006 0.00000 -0.00096 -0.00096 1.91012 A4 1.90604 0.00005 0.00000 0.00196 0.00196 1.90800 A5 1.91599 -0.00004 0.00000 0.00069 0.00069 1.91667 A6 1.93975 -0.00008 0.00000 -0.00157 -0.00157 1.93818 A7 1.93741 -0.00005 0.00000 -0.00007 -0.00008 1.93733 A8 2.03460 0.00019 0.00000 0.00320 0.00322 2.03782 A9 1.91963 -0.00013 0.00000 -0.00101 -0.00100 1.91863 A10 1.83617 0.00005 0.00000 -0.00141 -0.00142 1.83475 A11 1.90268 0.00014 0.00000 0.00137 0.00138 1.90406 A12 1.82629 -0.00020 0.00000 -0.00216 -0.00219 1.82410 A13 1.51003 0.00000 0.00000 -0.00098 -0.00100 1.50903 A14 2.05889 0.00024 0.00000 -0.00939 -0.00935 2.04954 A15 2.06612 -0.00075 0.00000 -0.00045 -0.00044 2.06569 A16 1.98651 0.00002 0.00000 0.00435 0.00434 1.99085 A17 1.94305 -0.00029 0.00000 -0.00339 -0.00340 1.93964 A18 1.87649 0.00061 0.00000 0.00827 0.00825 1.88473 A19 2.34898 0.00013 0.00000 -0.00025 -0.00031 2.34867 A20 1.88038 0.00016 0.00000 0.00631 0.00632 1.88669 A21 1.89601 0.00004 0.00000 -0.00132 -0.00135 1.89467 A22 1.98686 -0.00032 0.00000 -0.00647 -0.00648 1.98038 A23 1.85820 -0.00006 0.00000 0.00258 0.00258 1.86079 A24 1.91591 0.00009 0.00000 0.00129 0.00131 1.91721 A25 1.92165 0.00011 0.00000 -0.00167 -0.00169 1.91997 A26 1.95814 -0.00006 0.00000 -0.00040 -0.00040 1.95774 A27 1.91845 0.00008 0.00000 0.00182 0.00182 1.92027 A28 1.93784 -0.00003 0.00000 -0.00274 -0.00275 1.93510 A29 1.87878 0.00004 0.00000 0.00254 0.00254 1.88132 A30 1.87954 0.00001 0.00000 -0.00145 -0.00145 1.87809 A31 1.88866 -0.00004 0.00000 0.00035 0.00035 1.88901 A32 1.83059 0.00021 0.00000 -0.00027 -0.00028 1.83031 A33 1.63608 -0.00025 0.00000 -0.00216 -0.00218 1.63390 A34 1.97289 -0.00493 0.00000 -0.01032 -0.01032 1.96257 A35 1.81532 -0.00125 0.00000 -0.00294 -0.00294 1.81238 D1 -0.99060 -0.00011 0.00000 -0.04654 -0.04654 -1.03714 D2 1.11095 0.00006 0.00000 -0.04613 -0.04612 1.06483 D3 -3.09780 -0.00017 0.00000 -0.04754 -0.04755 3.13784 D4 1.07868 -0.00012 0.00000 -0.04671 -0.04671 1.03198 D5 -3.10295 0.00005 0.00000 -0.04630 -0.04629 3.13395 D6 -1.02851 -0.00018 0.00000 -0.04771 -0.04772 -1.07623 D7 -3.09399 -0.00013 0.00000 -0.04482 -0.04482 -3.13881 D8 -0.99244 0.00004 0.00000 -0.04441 -0.04440 -1.03684 D9 1.08200 -0.00019 0.00000 -0.04582 -0.04583 1.03617 D10 2.62734 -0.00031 0.00000 0.01117 0.01117 2.63851 D11 -1.64523 -0.00025 0.00000 0.01390 0.01390 -1.63133 D12 0.66535 0.00015 0.00000 0.01568 0.01570 0.68105 D13 -1.50115 -0.00021 0.00000 0.01208 0.01208 -1.48907 D14 0.50947 -0.00014 0.00000 0.01480 0.01481 0.52428 D15 2.82005 0.00025 0.00000 0.01659 0.01661 2.83666 D16 0.50305 -0.00011 0.00000 0.01211 0.01211 0.51516 D17 2.51367 -0.00005 0.00000 0.01484 0.01484 2.52851 D18 -1.45893 0.00035 0.00000 0.01663 0.01664 -1.44229 D19 -2.92279 -0.00023 0.00000 -0.01021 -0.01020 -2.93299 D20 1.23242 -0.00018 0.00000 -0.01036 -0.01035 1.22207 D21 -0.72465 -0.00020 0.00000 -0.00830 -0.00827 -0.73292 D22 -0.18549 0.00016 0.00000 -0.01879 -0.01879 -0.20428 D23 -2.26459 -0.00010 0.00000 -0.00871 -0.00871 -2.27330 D24 1.89447 -0.00070 0.00000 -0.02018 -0.02017 1.87431 D25 2.96309 -0.00020 0.00000 -0.13671 -0.13669 2.82639 D26 0.95671 -0.00023 0.00000 -0.14235 -0.14234 0.81437 D27 -1.19112 -0.00018 0.00000 -0.13474 -0.13474 -1.32585 D28 -1.58941 -0.00007 0.00000 -0.14029 -0.14032 -1.72972 D29 2.68741 -0.00010 0.00000 -0.14593 -0.14596 2.54145 D30 0.53958 -0.00005 0.00000 -0.13832 -0.13836 0.40122 D31 0.57121 0.00002 0.00000 -0.13557 -0.13555 0.43566 D32 -1.43516 -0.00001 0.00000 -0.14122 -0.14119 -1.57635 D33 2.70020 0.00004 0.00000 -0.13361 -0.13359 2.56660 D34 0.78750 -0.00079 0.00000 -0.02820 -0.02821 0.75929 D35 -0.92056 -0.00025 0.00000 -0.02475 -0.02475 -0.94531 D36 -3.10743 -0.00051 0.00000 -0.03379 -0.03378 -3.14121 D37 -0.22496 -0.00031 0.00000 0.01513 0.01513 -0.20982 D38 1.09610 -0.00014 0.00000 -0.08447 -0.08446 1.01164 D39 -3.09724 -0.00008 0.00000 -0.08029 -0.08028 3.10567 D40 -1.00807 -0.00010 0.00000 -0.08041 -0.08041 -1.08848 D41 -3.07786 -0.00009 0.00000 -0.07981 -0.07980 3.12552 D42 -0.98801 -0.00003 0.00000 -0.07563 -0.07563 -1.06363 D43 1.10116 -0.00005 0.00000 -0.07575 -0.07575 1.02540 D44 -1.03767 -0.00005 0.00000 -0.07688 -0.07688 -1.11455 D45 1.05218 0.00001 0.00000 -0.07270 -0.07270 0.97948 D46 3.14135 0.00000 0.00000 -0.07283 -0.07283 3.06852 D47 0.54774 0.00021 0.00000 -0.00154 -0.00154 0.54620 D48 0.87579 -0.00042 0.00000 -0.04770 -0.04770 0.82809 Item Value Threshold Converged? Maximum Force 0.004929 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.438383 0.001800 NO RMS Displacement 0.086697 0.001200 NO Predicted change in Energy=-2.093685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279277 -0.175909 1.844042 2 1 0 0.658662 0.327630 2.585112 3 1 0 1.774166 -1.015244 2.330421 4 1 0 2.028701 0.520110 1.477852 5 6 0 0.409181 -0.677817 0.717570 6 1 0 -0.347451 -1.376902 1.087847 7 6 0 -0.383088 0.389951 -0.082208 8 1 0 -0.302160 -0.437216 -1.108547 9 6 0 -1.793959 0.684095 0.360666 10 1 0 -2.089490 1.642707 -0.064981 11 1 0 -1.798715 0.809719 1.448627 12 6 0 -2.794990 -0.393269 -0.044675 13 1 0 -2.526185 -1.373024 0.348488 14 1 0 -3.785186 -0.143335 0.333212 15 1 0 -2.855529 -0.478625 -1.128940 16 8 0 1.206033 -1.329733 -0.253936 17 8 0 0.363501 -1.498679 -1.353377 18 1 0 1.515706 0.712777 -1.456243 19 8 0 0.229845 1.581431 -0.359365 20 8 0 1.571663 1.413451 -0.788270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089908 0.000000 3 H 1.089020 1.764235 0.000000 4 H 1.086358 1.772028 1.774535 0.000000 5 C 1.509277 2.135621 2.139703 2.153115 0.000000 6 H 2.158810 2.481833 2.485166 3.065430 1.094677 7 C 2.606548 2.864215 3.528328 2.875319 1.551600 8 H 3.359614 3.892466 4.058540 3.610935 1.974487 9 C 3.519203 3.330252 4.415790 3.985942 2.614577 10 H 4.277888 4.037915 5.265975 4.538729 3.498653 11 H 3.256049 2.750039 4.107741 3.838469 2.760800 12 C 4.496015 4.400362 5.187015 5.140073 3.305858 13 H 4.260435 4.247112 4.748588 5.060278 3.039064 14 H 5.285116 5.004063 5.971219 5.962520 4.245717 15 H 5.101655 5.176270 5.804242 5.625704 3.756010 16 O 2.395452 3.332666 2.664692 2.664169 1.415553 17 O 3.579365 4.351347 3.974173 3.855420 2.228166 18 H 3.426010 4.149147 4.170334 2.984829 2.807777 19 O 3.007417 3.228908 4.045071 2.781664 2.509213 20 O 3.088790 3.659548 3.958005 2.478357 2.827069 6 7 8 9 10 6 H 0.000000 7 C 2.119450 0.000000 8 H 2.389395 1.320654 0.000000 9 C 2.620856 1.507718 2.375161 0.000000 10 H 3.671750 2.116956 2.934222 1.089703 0.000000 11 H 2.649083 2.126890 3.214602 1.095200 1.751978 12 C 2.870642 2.536161 2.710711 1.525476 2.154842 13 H 2.300771 2.808281 2.818683 2.183585 3.075109 14 H 3.729501 3.468607 3.781072 2.156473 2.494773 15 H 3.465761 2.821885 2.553786 2.167435 2.493767 16 O 2.053271 2.347788 1.949767 3.665132 4.442024 17 O 2.545556 2.395869 1.276616 3.515264 4.188727 18 H 3.782923 2.365927 2.178994 3.775694 3.974647 19 O 3.343565 1.368257 2.217936 2.327969 2.338745 20 O 3.871548 2.316707 2.653066 3.630348 3.738950 11 12 13 14 15 11 H 0.000000 12 C 2.160948 0.000000 13 H 2.550272 1.089382 0.000000 14 H 2.469520 1.088923 1.759957 0.000000 15 H 3.069289 1.089303 1.758185 1.764814 0.000000 16 O 4.062572 4.114479 3.780772 5.163772 4.241026 17 O 4.225530 3.593145 3.355952 4.679010 3.384234 18 H 4.408294 4.668829 4.893312 5.659906 4.542495 19 O 2.824788 3.626030 4.101897 4.424359 3.788879 20 O 4.089945 4.783809 5.084193 5.690091 4.826597 16 17 18 19 20 16 O 0.000000 17 O 1.395411 0.000000 18 H 2.390248 2.495736 0.000000 19 O 3.072285 3.239290 1.900300 0.000000 20 O 2.818556 3.203046 0.969672 1.418680 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309323 -0.148423 1.820947 2 1 0 0.702079 0.370808 2.562265 3 1 0 1.805393 -0.983260 2.313821 4 1 0 2.058142 0.536773 1.433713 5 6 0 0.420795 -0.662220 0.714399 6 1 0 -0.335196 -1.350370 1.105865 7 6 0 -0.375419 0.398054 -0.091408 8 1 0 -0.313753 -0.445674 -1.105532 9 6 0 -1.778225 0.708461 0.365754 10 1 0 -2.073370 1.662194 -0.070978 11 1 0 -1.767385 0.851214 1.451557 12 6 0 -2.791555 -0.368497 -0.008948 13 1 0 -2.523711 -1.343703 0.396002 14 1 0 -3.774900 -0.106100 0.378264 15 1 0 -2.867376 -0.470496 -1.090812 16 8 0 1.200172 -1.334599 -0.257336 17 8 0 0.341705 -1.515240 -1.342498 18 1 0 1.506547 0.686649 -1.495874 19 8 0 0.241308 1.580944 -0.395625 20 8 0 1.576067 1.397360 -0.839885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8423769 1.3245522 1.1773177 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 520.1943977939 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 = 520.1817909297 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 0.021749 -0.010492 -0.009183 Ang= 2.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812104534 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000045801 -0.000008118 0.000218212 2 1 0.000070660 0.000036156 -0.000006784 3 1 0.000001967 0.000036484 -0.000007913 4 1 -0.000028097 -0.000013670 0.000018837 5 6 0.000199340 -0.000247123 -0.000287155 6 1 -0.000247976 -0.000024866 -0.000096155 7 6 -0.000219676 0.000112459 0.000626435 8 1 0.000257714 0.000212426 -0.000222196 9 6 -0.000151945 0.000145774 0.000159880 10 1 0.000008936 0.000081787 0.000087771 11 1 0.000032008 0.000064656 -0.000284816 12 6 -0.000356780 -0.000066650 0.000149701 13 1 0.000452086 -0.000040628 0.000184679 14 1 -0.000072589 -0.000082520 -0.000174656 15 1 0.000033761 0.000024368 -0.000110887 16 8 -0.000072319 -0.000159835 0.000156393 17 8 -0.000112171 -0.000108424 0.000036521 18 1 0.000187302 0.000378456 0.000045302 19 8 0.000161504 -0.000261133 -0.000001857 20 8 -0.000097924 -0.000079598 -0.000491313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626435 RMS 0.000189832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251861 RMS 0.000228162 Search for a saddle point. Step number 24 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 3 4 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08550 0.00092 0.00173 0.00224 0.00422 Eigenvalues --- 0.00678 0.01433 0.01957 0.02544 0.03211 Eigenvalues --- 0.03410 0.03689 0.03794 0.04363 0.04455 Eigenvalues --- 0.04477 0.04559 0.04975 0.06086 0.07101 Eigenvalues --- 0.07203 0.09181 0.10640 0.11284 0.12079 Eigenvalues --- 0.12290 0.13242 0.14365 0.15109 0.15470 Eigenvalues --- 0.16043 0.17094 0.18627 0.19901 0.20947 Eigenvalues --- 0.23641 0.25539 0.27214 0.27705 0.29443 Eigenvalues --- 0.30123 0.30721 0.31858 0.32653 0.32861 Eigenvalues --- 0.32967 0.33023 0.33122 0.33308 0.33508 Eigenvalues --- 0.33767 0.34492 0.44616 0.46547 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73608 0.58770 0.13724 -0.11955 -0.10703 A19 R6 A33 D27 D12 1 0.08420 -0.06685 0.06470 0.05753 0.05563 RFO step: Lambda0=3.497889478D-12 Lambda=-7.79721531D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02701328 RMS(Int)= 0.00053857 Iteration 2 RMS(Cart)= 0.00059545 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 -0.00003 0.00000 -0.00009 -0.00009 2.05954 R2 2.05795 -0.00003 0.00000 -0.00010 -0.00010 2.05785 R3 2.05292 -0.00004 0.00000 -0.00003 -0.00003 2.05289 R4 2.85212 0.00018 0.00000 0.00037 0.00037 2.85249 R5 2.06864 0.00015 0.00000 0.00001 0.00001 2.06865 R6 2.93210 0.00012 0.00000 0.00077 0.00077 2.93286 R7 2.67501 -0.00005 0.00000 -0.00080 -0.00079 2.67421 R8 2.49567 0.00008 0.00000 0.00397 0.00396 2.49963 R9 2.84917 0.00008 0.00000 0.00064 0.00064 2.84981 R10 2.58563 0.00024 0.00000 0.00090 0.00090 2.58653 R11 2.41246 0.00006 0.00000 -0.00457 -0.00457 2.40789 R12 2.05924 0.00003 0.00000 0.00017 0.00017 2.05941 R13 2.06963 -0.00027 0.00000 -0.00063 -0.00063 2.06899 R14 2.88273 0.00007 0.00000 0.00066 0.00066 2.88339 R15 2.05863 0.00021 0.00000 0.00027 0.00027 2.05890 R16 2.05777 -0.00001 0.00000 -0.00022 -0.00022 2.05755 R17 2.05848 0.00011 0.00000 0.00031 0.00031 2.05879 R18 2.63695 0.00004 0.00000 -0.00123 -0.00123 2.63572 R19 1.83241 -0.00032 0.00000 -0.00111 -0.00111 1.83130 R20 2.68092 0.00018 0.00000 -0.00004 -0.00004 2.68088 A1 1.88722 -0.00003 0.00000 0.00034 0.00034 1.88756 A2 1.90287 -0.00005 0.00000 -0.00062 -0.00062 1.90226 A3 1.91012 0.00009 0.00000 0.00066 0.00066 1.91078 A4 1.90800 -0.00001 0.00000 -0.00035 -0.00035 1.90765 A5 1.91667 0.00002 0.00000 0.00041 0.00041 1.91709 A6 1.93818 -0.00002 0.00000 -0.00043 -0.00043 1.93775 A7 1.93733 0.00008 0.00000 0.00014 0.00014 1.93747 A8 2.03782 0.00006 0.00000 -0.00026 -0.00024 2.03758 A9 1.91863 -0.00002 0.00000 0.00046 0.00046 1.91909 A10 1.83475 -0.00018 0.00000 -0.00146 -0.00146 1.83329 A11 1.90406 -0.00001 0.00000 -0.00064 -0.00064 1.90342 A12 1.82410 0.00007 0.00000 0.00172 0.00170 1.82581 A13 1.50903 -0.00003 0.00000 -0.00078 -0.00081 1.50822 A14 2.04954 -0.00035 0.00000 0.00199 0.00200 2.05154 A15 2.06569 0.00044 0.00000 0.00186 0.00186 2.06754 A16 1.99085 0.00001 0.00000 -0.00340 -0.00339 1.98746 A17 1.93964 -0.00008 0.00000 0.00111 0.00112 1.94076 A18 1.88473 0.00000 0.00000 -0.00109 -0.00110 1.88363 A19 2.34867 -0.00004 0.00000 0.00113 0.00108 2.34975 A20 1.88669 0.00025 0.00000 -0.00043 -0.00043 1.88626 A21 1.89467 0.00024 0.00000 0.00038 0.00038 1.89505 A22 1.98038 -0.00084 0.00000 -0.00148 -0.00148 1.97889 A23 1.86079 -0.00018 0.00000 -0.00121 -0.00121 1.85958 A24 1.91721 0.00039 0.00000 0.00213 0.00213 1.91934 A25 1.91997 0.00018 0.00000 0.00058 0.00058 1.92055 A26 1.95774 -0.00066 0.00000 -0.00333 -0.00333 1.95441 A27 1.92027 0.00039 0.00000 0.00235 0.00235 1.92262 A28 1.93510 -0.00003 0.00000 0.00003 0.00003 1.93513 A29 1.88132 0.00019 0.00000 0.00099 0.00100 1.88232 A30 1.87809 0.00024 0.00000 0.00024 0.00024 1.87832 A31 1.88901 -0.00011 0.00000 -0.00022 -0.00022 1.88879 A32 1.83031 0.00000 0.00000 -0.00052 -0.00052 1.82979 A33 1.63390 0.00007 0.00000 -0.00029 -0.00032 1.63357 A34 1.96257 0.00125 0.00000 -0.00085 -0.00085 1.96172 A35 1.81238 0.00037 0.00000 -0.00152 -0.00152 1.81086 D1 -1.03714 0.00003 0.00000 -0.00420 -0.00420 -1.04135 D2 1.06483 -0.00011 0.00000 -0.00624 -0.00623 1.05860 D3 3.13784 0.00001 0.00000 -0.00380 -0.00380 3.13404 D4 1.03198 0.00006 0.00000 -0.00314 -0.00314 1.02884 D5 3.13395 -0.00008 0.00000 -0.00518 -0.00517 3.12878 D6 -1.07623 0.00005 0.00000 -0.00273 -0.00274 -1.07897 D7 -3.13881 0.00005 0.00000 -0.00359 -0.00359 3.14079 D8 -1.03684 -0.00009 0.00000 -0.00562 -0.00562 -1.04246 D9 1.03617 0.00003 0.00000 -0.00318 -0.00319 1.03298 D10 2.63851 0.00006 0.00000 -0.00676 -0.00675 2.63176 D11 -1.63133 0.00000 0.00000 -0.01071 -0.01071 -1.64204 D12 0.68105 0.00010 0.00000 -0.00788 -0.00787 0.67318 D13 -1.48907 0.00005 0.00000 -0.00788 -0.00787 -1.49694 D14 0.52428 -0.00001 0.00000 -0.01183 -0.01183 0.51245 D15 2.83666 0.00009 0.00000 -0.00900 -0.00900 2.82766 D16 0.51516 -0.00001 0.00000 -0.00848 -0.00847 0.50669 D17 2.52851 -0.00007 0.00000 -0.01243 -0.01243 2.51608 D18 -1.44229 0.00003 0.00000 -0.00960 -0.00960 -1.45189 D19 -2.93299 0.00000 0.00000 0.00049 0.00050 -2.93249 D20 1.22207 -0.00008 0.00000 0.00043 0.00044 1.22251 D21 -0.73292 0.00010 0.00000 0.00154 0.00156 -0.73135 D22 -0.20428 -0.00008 0.00000 0.01815 0.01816 -0.18612 D23 -2.27330 0.00032 0.00000 0.01691 0.01691 -2.25639 D24 1.87431 0.00038 0.00000 0.02000 0.02000 1.89431 D25 2.82639 0.00024 0.00000 0.04310 0.04311 2.86950 D26 0.81437 0.00020 0.00000 0.04455 0.04456 0.85894 D27 -1.32585 0.00036 0.00000 0.04453 0.04454 -1.28131 D28 -1.72972 0.00003 0.00000 0.04116 0.04115 -1.68857 D29 2.54145 -0.00002 0.00000 0.04261 0.04260 2.58404 D30 0.40122 0.00015 0.00000 0.04259 0.04258 0.44379 D31 0.43566 -0.00007 0.00000 0.03942 0.03943 0.47509 D32 -1.57635 -0.00012 0.00000 0.04087 0.04087 -1.53548 D33 2.56660 0.00005 0.00000 0.04085 0.04085 2.60746 D34 0.75929 0.00036 0.00000 0.00822 0.00821 0.76749 D35 -0.94531 0.00024 0.00000 0.00766 0.00766 -0.93765 D36 -3.14121 0.00028 0.00000 0.01199 0.01199 -3.12923 D37 -0.20982 0.00016 0.00000 -0.01797 -0.01797 -0.22780 D38 1.01164 -0.00013 0.00000 0.01205 0.01205 1.02369 D39 3.10567 -0.00006 0.00000 0.01272 0.01272 3.11838 D40 -1.08848 0.00004 0.00000 0.01399 0.01399 -1.07450 D41 3.12552 -0.00010 0.00000 0.01203 0.01203 3.13755 D42 -1.06363 -0.00003 0.00000 0.01270 0.01269 -1.05094 D43 1.02540 0.00007 0.00000 0.01396 0.01396 1.03937 D44 -1.11455 0.00001 0.00000 0.01216 0.01217 -1.10238 D45 0.97948 0.00009 0.00000 0.01283 0.01283 0.99231 D46 3.06852 0.00018 0.00000 0.01410 0.01410 3.08262 D47 0.54620 -0.00013 0.00000 0.00614 0.00613 0.55233 D48 0.82809 0.00036 0.00000 0.05577 0.05577 0.88386 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.113938 0.001800 NO RMS Displacement 0.027081 0.001200 NO Predicted change in Energy=-3.989829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272913 -0.193228 1.845593 2 1 0 0.656296 0.317276 2.585166 3 1 0 1.755244 -1.039672 2.332150 4 1 0 2.032748 0.493784 1.483917 5 6 0 0.401277 -0.681278 0.713969 6 1 0 -0.363772 -1.374166 1.078576 7 6 0 -0.379570 0.398378 -0.081858 8 1 0 -0.295015 -0.421793 -1.116187 9 6 0 -1.794351 0.694586 0.348126 10 1 0 -2.095627 1.637811 -0.107071 11 1 0 -1.803581 0.854107 1.431267 12 6 0 -2.783939 -0.404594 -0.026927 13 1 0 -2.510890 -1.365146 0.408782 14 1 0 -3.781089 -0.148686 0.327621 15 1 0 -2.829434 -0.533729 -1.107755 16 8 0 1.193717 -1.337492 -0.257639 17 8 0 0.352770 -1.491695 -1.359634 18 1 0 1.512430 0.766529 -1.486500 19 8 0 0.239466 1.590694 -0.343780 20 8 0 1.580389 1.420431 -0.774518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089861 0.000000 3 H 1.088966 1.764373 0.000000 4 H 1.086345 1.771587 1.774259 0.000000 5 C 1.509475 2.136240 2.140136 2.152972 0.000000 6 H 2.159089 2.484216 2.484666 3.065427 1.094683 7 C 2.606869 2.862274 3.528860 2.877505 1.552005 8 H 3.358986 3.892458 4.059109 3.607950 1.975254 9 C 3.526858 3.339518 4.420817 3.997128 2.616797 10 H 4.302634 4.070016 5.286579 4.569849 3.505254 11 H 3.276186 2.769597 4.130766 3.853573 2.780885 12 C 4.473149 4.379423 5.154877 5.127398 3.281933 13 H 4.213666 4.195028 4.690968 5.025553 3.006914 14 H 5.277230 5.000402 5.955080 5.962423 4.233805 15 H 5.066307 5.148999 5.753973 5.604763 3.711866 16 O 2.395663 3.332959 2.666649 2.662812 1.415133 17 O 3.578570 4.350396 3.974987 3.853601 2.226872 18 H 3.475823 4.184884 4.231241 3.027953 2.858823 19 O 3.007282 3.220880 4.046852 2.785597 2.511349 20 O 3.092477 3.654910 3.966618 2.482706 2.832503 6 7 8 9 10 6 H 0.000000 7 C 2.118671 0.000000 8 H 2.393476 1.322749 0.000000 9 C 2.619131 1.508055 2.374558 0.000000 10 H 3.671114 2.116998 2.915903 1.089791 0.000000 11 H 2.676311 2.127215 3.223851 1.094864 1.750990 12 C 2.831858 2.535502 2.716897 1.525826 2.156760 13 H 2.249182 2.809496 2.850535 2.181651 3.075109 14 H 3.707262 3.469478 3.783105 2.158392 2.494255 15 H 3.400863 2.814804 2.536904 2.167890 2.501085 16 O 2.052459 2.349335 1.947288 3.663993 4.437891 17 O 2.544034 2.396123 1.274199 3.508048 4.166218 18 H 3.831751 2.384998 2.194561 3.782305 3.959802 19 O 3.343260 1.368732 2.220898 2.327694 2.347533 20 O 3.876014 2.316421 2.650974 3.629882 3.742436 11 12 13 14 15 11 H 0.000000 12 C 2.161426 0.000000 13 H 2.543785 1.089522 0.000000 14 H 2.476725 1.088807 1.760616 0.000000 15 H 3.070032 1.089465 1.758581 1.764712 0.000000 16 O 4.079131 4.092099 3.764172 5.148251 4.189807 17 O 4.235772 3.577267 3.368064 4.662542 3.332802 18 H 4.417801 4.686221 4.931859 5.670096 4.548176 19 O 2.804888 3.636283 4.107043 4.431827 3.809854 20 O 4.078904 4.789255 5.089027 5.694056 4.834907 16 17 18 19 20 16 O 0.000000 17 O 1.394762 0.000000 18 H 2.457352 2.541747 0.000000 19 O 3.080956 3.247448 1.898813 0.000000 20 O 2.832458 3.214014 0.969085 1.418660 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296907 -0.197478 1.822207 2 1 0 0.695501 0.324323 2.566405 3 1 0 1.772772 -1.048675 2.306836 4 1 0 2.062175 0.477561 1.449606 5 6 0 0.406329 -0.677688 0.702036 6 1 0 -0.364201 -1.358519 1.077647 7 6 0 -0.368154 0.409661 -0.089525 8 1 0 -0.306218 -0.415519 -1.121470 9 6 0 -1.773936 0.727076 0.354608 10 1 0 -2.067094 1.672653 -0.101009 11 1 0 -1.769155 0.890815 1.437148 12 6 0 -2.782647 -0.359697 -0.005355 13 1 0 -2.518162 -1.322282 0.431150 14 1 0 -3.772242 -0.088652 0.358976 15 1 0 -2.841700 -0.492286 -1.085108 16 8 0 1.178989 -1.348501 -0.275516 17 8 0 0.324031 -1.495211 -1.367709 18 1 0 1.513330 0.746227 -1.516046 19 8 0 0.264406 1.592282 -0.362844 20 8 0 1.598073 1.401819 -0.807425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8343854 1.3301744 1.1771184 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 520.0515351793 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 = 520.0389049818 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.007901 0.001490 0.004658 Ang= -1.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812143902 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000003201 0.000016140 -0.000004688 2 1 0.000004439 0.000000177 -0.000002237 3 1 -0.000000310 0.000004825 -0.000000938 4 1 -0.000001450 -0.000021779 0.000028467 5 6 0.000012047 0.000000970 -0.000024524 6 1 0.000023442 0.000015345 0.000031322 7 6 -0.000058270 -0.000056688 -0.000009045 8 1 -0.000001136 0.000097061 -0.000006051 9 6 0.000009968 -0.000033677 -0.000002785 10 1 -0.000013699 -0.000012212 -0.000005655 11 1 0.000011544 0.000003245 0.000016645 12 6 0.000031751 0.000000298 0.000012032 13 1 -0.000034251 0.000002645 -0.000020059 14 1 0.000004092 0.000015749 -0.000001581 15 1 0.000003651 -0.000002398 0.000009853 16 8 -0.000058747 -0.000108265 0.000010323 17 8 0.000055692 -0.000014134 0.000026659 18 1 0.000024574 0.000158475 -0.000047950 19 8 0.000034036 0.000015073 -0.000021009 20 8 -0.000044170 -0.000080851 0.000011221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158475 RMS 0.000037236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282396 RMS 0.000047914 Search for a saddle point. Step number 25 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 3 4 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08538 0.00114 0.00174 0.00257 0.00472 Eigenvalues --- 0.00814 0.01492 0.02038 0.02572 0.03209 Eigenvalues --- 0.03415 0.03679 0.03794 0.04364 0.04456 Eigenvalues --- 0.04478 0.04559 0.04973 0.06085 0.07101 Eigenvalues --- 0.07205 0.09185 0.10640 0.11285 0.12079 Eigenvalues --- 0.12291 0.13242 0.14372 0.15109 0.15470 Eigenvalues --- 0.16044 0.17084 0.18641 0.19905 0.20983 Eigenvalues --- 0.23643 0.25540 0.27213 0.27695 0.29447 Eigenvalues --- 0.30128 0.30761 0.31860 0.32649 0.32861 Eigenvalues --- 0.32968 0.33023 0.33121 0.33310 0.33508 Eigenvalues --- 0.33767 0.34493 0.44617 0.46538 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73664 -0.58853 -0.13647 0.11750 0.10738 A19 R6 A33 D20 D27 1 -0.08441 0.06666 -0.06438 -0.05536 -0.05403 RFO step: Lambda0=9.987644198D-08 Lambda=-1.94383034D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01810643 RMS(Int)= 0.00044055 Iteration 2 RMS(Cart)= 0.00042684 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00000 0.00000 0.00007 0.00007 2.05961 R2 2.05785 -0.00001 0.00000 0.00000 0.00000 2.05785 R3 2.05289 -0.00002 0.00000 -0.00029 -0.00029 2.05260 R4 2.85249 0.00002 0.00000 0.00009 0.00009 2.85258 R5 2.06865 -0.00002 0.00000 -0.00016 -0.00016 2.06849 R6 2.93286 0.00005 0.00000 0.00002 0.00002 2.93288 R7 2.67421 -0.00001 0.00000 -0.00017 -0.00016 2.67405 R8 2.49963 -0.00002 0.00000 0.00406 0.00406 2.50369 R9 2.84981 -0.00002 0.00000 -0.00015 -0.00015 2.84966 R10 2.58653 0.00009 0.00000 0.00148 0.00148 2.58801 R11 2.40789 0.00007 0.00000 -0.00633 -0.00633 2.40156 R12 2.05941 0.00000 0.00000 0.00015 0.00015 2.05955 R13 2.06899 0.00002 0.00000 0.00025 0.00025 2.06925 R14 2.88339 -0.00002 0.00000 -0.00023 -0.00023 2.88317 R15 2.05890 -0.00002 0.00000 -0.00026 -0.00026 2.05863 R16 2.05755 0.00000 0.00000 0.00004 0.00004 2.05759 R17 2.05879 -0.00001 0.00000 -0.00002 -0.00002 2.05877 R18 2.63572 -0.00003 0.00000 -0.00130 -0.00129 2.63443 R19 1.83130 -0.00007 0.00000 -0.00069 -0.00069 1.83061 R20 2.68088 -0.00001 0.00000 -0.00052 -0.00052 2.68036 A1 1.88756 0.00000 0.00000 -0.00010 -0.00010 1.88745 A2 1.90226 -0.00001 0.00000 -0.00018 -0.00018 1.90208 A3 1.91078 0.00000 0.00000 -0.00011 -0.00011 1.91067 A4 1.90765 -0.00002 0.00000 -0.00023 -0.00023 1.90742 A5 1.91709 0.00000 0.00000 -0.00007 -0.00007 1.91702 A6 1.93775 0.00003 0.00000 0.00066 0.00066 1.93841 A7 1.93747 -0.00001 0.00000 -0.00177 -0.00177 1.93570 A8 2.03758 -0.00001 0.00000 0.00065 0.00066 2.03824 A9 1.91909 0.00001 0.00000 0.00031 0.00031 1.91940 A10 1.83329 0.00000 0.00000 -0.00011 -0.00011 1.83318 A11 1.90342 -0.00001 0.00000 -0.00013 -0.00013 1.90329 A12 1.82581 0.00002 0.00000 0.00116 0.00115 1.82695 A13 1.50822 0.00000 0.00000 -0.00023 -0.00025 1.50797 A14 2.05154 -0.00004 0.00000 0.00129 0.00130 2.05283 A15 2.06754 0.00007 0.00000 0.00028 0.00028 2.06782 A16 1.98746 0.00002 0.00000 -0.00147 -0.00146 1.98600 A17 1.94076 0.00002 0.00000 0.00299 0.00300 1.94376 A18 1.88363 -0.00006 0.00000 -0.00221 -0.00222 1.88141 A19 2.34975 -0.00003 0.00000 0.00075 0.00072 2.35046 A20 1.88626 -0.00001 0.00000 -0.00121 -0.00121 1.88505 A21 1.89505 -0.00002 0.00000 -0.00017 -0.00017 1.89487 A22 1.97889 0.00006 0.00000 0.00272 0.00272 1.98162 A23 1.85958 0.00001 0.00000 -0.00063 -0.00063 1.85895 A24 1.91934 -0.00003 0.00000 -0.00151 -0.00151 1.91784 A25 1.92055 -0.00001 0.00000 0.00058 0.00058 1.92113 A26 1.95441 0.00005 0.00000 0.00170 0.00170 1.95611 A27 1.92262 -0.00003 0.00000 -0.00124 -0.00124 1.92138 A28 1.93513 0.00000 0.00000 0.00039 0.00038 1.93551 A29 1.88232 -0.00001 0.00000 -0.00051 -0.00051 1.88181 A30 1.87832 -0.00002 0.00000 -0.00016 -0.00016 1.87816 A31 1.88879 0.00001 0.00000 -0.00023 -0.00023 1.88856 A32 1.82979 0.00000 0.00000 -0.00016 -0.00016 1.82963 A33 1.63357 0.00004 0.00000 0.00052 0.00050 1.63407 A34 1.96172 0.00028 0.00000 -0.00299 -0.00299 1.95873 A35 1.81086 0.00007 0.00000 -0.00286 -0.00286 1.80801 D1 -1.04135 0.00000 0.00000 -0.00818 -0.00817 -1.04952 D2 1.05860 -0.00002 0.00000 -0.00927 -0.00927 1.04933 D3 3.13404 0.00001 0.00000 -0.00706 -0.00706 3.12697 D4 1.02884 0.00000 0.00000 -0.00841 -0.00841 1.02043 D5 3.12878 -0.00002 0.00000 -0.00950 -0.00950 3.11928 D6 -1.07897 0.00001 0.00000 -0.00729 -0.00730 -1.08626 D7 3.14079 0.00000 0.00000 -0.00830 -0.00830 3.13248 D8 -1.04246 -0.00002 0.00000 -0.00940 -0.00940 -1.05185 D9 1.03298 0.00001 0.00000 -0.00719 -0.00719 1.02579 D10 2.63176 0.00001 0.00000 -0.00618 -0.00617 2.62558 D11 -1.64204 0.00003 0.00000 -0.00775 -0.00775 -1.64979 D12 0.67318 -0.00003 0.00000 -0.00952 -0.00952 0.66366 D13 -1.49694 -0.00001 0.00000 -0.00813 -0.00813 -1.50507 D14 0.51245 0.00000 0.00000 -0.00971 -0.00971 0.50274 D15 2.82766 -0.00005 0.00000 -0.01148 -0.01148 2.81619 D16 0.50669 -0.00001 0.00000 -0.00784 -0.00784 0.49885 D17 2.51608 0.00000 0.00000 -0.00942 -0.00942 2.50666 D18 -1.45189 -0.00005 0.00000 -0.01119 -0.01119 -1.46308 D19 -2.93249 0.00002 0.00000 0.00131 0.00132 -2.93117 D20 1.22251 0.00004 0.00000 0.00340 0.00340 1.22591 D21 -0.73135 0.00003 0.00000 0.00302 0.00304 -0.72832 D22 -0.18612 -0.00001 0.00000 0.01459 0.01460 -0.17152 D23 -2.25639 0.00003 0.00000 0.01353 0.01353 -2.24286 D24 1.89431 0.00008 0.00000 0.01523 0.01524 1.90955 D25 2.86950 0.00001 0.00000 0.02387 0.02388 2.89338 D26 0.85894 0.00001 0.00000 0.02534 0.02535 0.88428 D27 -1.28131 0.00000 0.00000 0.02288 0.02288 -1.25843 D28 -1.68857 0.00000 0.00000 0.02339 0.02338 -1.66519 D29 2.58404 0.00000 0.00000 0.02486 0.02485 2.60889 D30 0.44379 -0.00001 0.00000 0.02239 0.02238 0.46618 D31 0.47509 0.00000 0.00000 0.02458 0.02458 0.49967 D32 -1.53548 0.00001 0.00000 0.02605 0.02605 -1.50943 D33 2.60746 -0.00001 0.00000 0.02358 0.02359 2.63104 D34 0.76749 0.00010 0.00000 0.00212 0.00211 0.76960 D35 -0.93765 0.00005 0.00000 0.00048 0.00048 -0.93716 D36 -3.12923 0.00005 0.00000 0.00189 0.00189 -3.12734 D37 -0.22780 0.00003 0.00000 -0.01369 -0.01369 -0.24149 D38 1.02369 0.00001 0.00000 0.01196 0.01197 1.03565 D39 3.11838 0.00001 0.00000 0.01160 0.01160 3.12998 D40 -1.07450 0.00000 0.00000 0.01075 0.01075 -1.06374 D41 3.13755 0.00001 0.00000 0.01118 0.01118 -3.13446 D42 -1.05094 0.00001 0.00000 0.01081 0.01081 -1.04013 D43 1.03937 0.00000 0.00000 0.00997 0.00997 1.04933 D44 -1.10238 0.00000 0.00000 0.00986 0.00986 -1.09253 D45 0.99231 0.00000 0.00000 0.00949 0.00949 1.00180 D46 3.08262 -0.00001 0.00000 0.00865 0.00864 3.09126 D47 0.55233 -0.00003 0.00000 0.00375 0.00375 0.55607 D48 0.88386 0.00026 0.00000 0.06338 0.06338 0.94723 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.099883 0.001800 NO RMS Displacement 0.018188 0.001200 NO Predicted change in Energy=-9.793531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271990 -0.202819 1.845474 2 1 0 0.659099 0.317828 2.581117 3 1 0 1.742110 -1.053397 2.336749 4 1 0 2.041579 0.473439 1.484613 5 6 0 0.398175 -0.684268 0.712641 6 1 0 -0.370593 -1.372657 1.077687 7 6 0 -0.377105 0.400183 -0.082128 8 1 0 -0.288736 -0.417146 -1.121127 9 6 0 -1.794175 0.696750 0.339709 10 1 0 -2.098088 1.630398 -0.133315 11 1 0 -1.806035 0.876830 1.419732 12 6 0 -2.780684 -0.410999 -0.017319 13 1 0 -2.513959 -1.361151 0.444009 14 1 0 -3.780536 -0.144948 0.321887 15 1 0 -2.816997 -0.566531 -1.095002 16 8 0 1.186687 -1.345490 -0.258645 17 8 0 0.346349 -1.491395 -1.361367 18 1 0 1.511014 0.819385 -1.511192 19 8 0 0.243744 1.594878 -0.332788 20 8 0 1.586140 1.423228 -0.757438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089899 0.000000 3 H 1.088966 1.764338 0.000000 4 H 1.086192 1.771380 1.773991 0.000000 5 C 1.509522 2.136230 2.140127 2.153370 0.000000 6 H 2.157799 2.485620 2.480056 3.064676 1.094598 7 C 2.607446 2.858911 3.529155 2.882721 1.552015 8 H 3.358947 3.891682 4.060303 3.607408 1.976337 9 C 3.532410 3.344554 4.422272 4.009200 2.617764 10 H 4.316678 4.085714 5.296328 4.592721 3.507798 11 H 3.289549 2.781758 4.141984 3.869247 2.792051 12 C 4.465143 4.372089 5.139064 5.127597 3.273021 13 H 4.199910 4.177857 4.668115 5.020110 3.001809 14 H 5.277565 5.002863 5.948493 5.969201 4.231452 15 H 5.049604 5.136067 5.727077 5.598367 3.690361 16 O 2.395890 3.333050 2.670184 2.660505 1.415048 17 O 3.577858 4.349055 3.976941 3.851491 2.226129 18 H 3.516993 4.210025 4.285717 3.062030 2.905996 19 O 3.005633 3.208460 4.047825 2.791556 2.512225 20 O 3.085104 3.636930 3.966357 2.477159 2.830889 6 7 8 9 10 6 H 0.000000 7 C 2.118532 0.000000 8 H 2.398851 1.324898 0.000000 9 C 2.617946 1.507974 2.375111 0.000000 10 H 3.670028 2.116089 2.905506 1.089869 0.000000 11 H 2.690294 2.127115 3.229944 1.094998 1.750747 12 C 2.816445 2.537599 2.725479 1.525705 2.155619 13 H 2.235106 2.818733 2.879655 2.182641 3.074999 14 H 3.702191 3.470409 3.788014 2.157407 2.487910 15 H 3.369764 2.813098 2.532805 2.168050 2.503632 16 O 2.052229 2.350314 1.944884 3.662555 4.434114 17 O 2.545013 2.395393 1.270850 3.501925 4.150780 18 H 3.879148 2.404776 2.218166 3.790138 3.947392 19 O 3.342621 1.369518 2.225590 2.326370 2.350580 20 O 3.874722 2.314519 2.652246 3.627400 3.742457 11 12 13 14 15 11 H 0.000000 12 C 2.161842 0.000000 13 H 2.541998 1.089383 0.000000 14 H 2.479507 1.088829 1.760193 0.000000 15 H 3.070704 1.089454 1.758354 1.764572 0.000000 16 O 4.088036 4.083081 3.766795 5.143115 4.163623 17 O 4.239783 3.571002 3.384923 4.655904 3.306521 18 H 4.426786 4.707884 4.977746 5.682484 4.563514 19 O 2.790791 3.642832 4.116605 4.432880 3.823714 20 O 4.067613 4.793884 5.099711 5.694325 4.843626 16 17 18 19 20 16 O 0.000000 17 O 1.394078 0.000000 18 H 2.522052 2.592026 0.000000 19 O 3.088754 3.254778 1.896312 0.000000 20 O 2.841506 3.224414 0.968719 1.418386 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296392 -0.214429 1.818508 2 1 0 0.701899 0.319360 2.559808 3 1 0 1.756321 -1.072386 2.306587 4 1 0 2.074154 0.446490 1.446911 5 6 0 0.400634 -0.682345 0.697201 6 1 0 -0.376485 -1.355399 1.073007 7 6 0 -0.363576 0.414368 -0.091439 8 1 0 -0.302528 -0.407042 -1.129183 9 6 0 -1.769875 0.738305 0.346020 10 1 0 -2.061882 1.676270 -0.125964 11 1 0 -1.765795 0.921258 1.425618 12 6 0 -2.780893 -0.351775 0.003463 13 1 0 -2.526508 -1.305577 0.464228 14 1 0 -3.771607 -0.066320 0.353535 15 1 0 -2.832652 -0.509282 -1.073302 16 8 0 1.165346 -1.360539 -0.281384 17 8 0 0.309642 -1.493519 -1.373878 18 1 0 1.515218 0.794806 -1.543456 19 8 0 0.276400 1.596675 -0.352517 20 8 0 1.610334 1.399017 -0.792258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8308568 1.3331494 1.1753594 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9110568678 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8984192723 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001858 -0.000082 0.002963 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812128499 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013337 -0.000007655 0.000038010 2 1 0.000005313 -0.000015649 0.000003232 3 1 0.000003377 -0.000003800 -0.000008075 4 1 0.000009745 0.000029557 -0.000034363 5 6 0.000025403 0.000025808 -0.000008875 6 1 -0.000024605 -0.000009809 -0.000035098 7 6 -0.000014578 0.000061329 -0.000004629 8 1 -0.000052425 -0.000093267 0.000018352 9 6 -0.000008316 0.000025921 0.000016312 10 1 0.000020994 0.000025736 0.000041414 11 1 -0.000016711 -0.000055227 -0.000003497 12 6 -0.000012646 0.000019338 -0.000047578 13 1 0.000025068 -0.000005041 0.000012235 14 1 0.000003459 -0.000008594 0.000003570 15 1 0.000003404 0.000006034 -0.000002238 16 8 0.000043209 0.000054042 0.000061690 17 8 -0.000032460 0.000042169 -0.000065478 18 1 -0.000002230 -0.000113420 0.000088378 19 8 -0.000016920 -0.000074303 0.000007121 20 8 0.000054257 0.000096831 -0.000080483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113420 RMS 0.000039849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256968 RMS 0.000038419 Search for a saddle point. Step number 26 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08592 0.00048 0.00199 0.00286 0.00431 Eigenvalues --- 0.00762 0.01293 0.01959 0.02541 0.03195 Eigenvalues --- 0.03414 0.03676 0.03792 0.04363 0.04454 Eigenvalues --- 0.04477 0.04558 0.04968 0.06078 0.07100 Eigenvalues --- 0.07196 0.09179 0.10637 0.11287 0.12079 Eigenvalues --- 0.12291 0.13234 0.14367 0.15104 0.15468 Eigenvalues --- 0.16043 0.17058 0.18613 0.19904 0.20983 Eigenvalues --- 0.23636 0.25546 0.27210 0.27687 0.29431 Eigenvalues --- 0.30129 0.30744 0.31862 0.32575 0.32853 Eigenvalues --- 0.32964 0.33023 0.33117 0.33297 0.33506 Eigenvalues --- 0.33765 0.34493 0.44166 0.46390 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73657 -0.58857 -0.13700 0.11263 0.10753 A19 R6 A33 D20 D27 1 -0.08477 0.06634 -0.06506 -0.05928 -0.05586 RFO step: Lambda0=6.063747394D-08 Lambda=-1.74068631D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01827579 RMS(Int)= 0.00023184 Iteration 2 RMS(Cart)= 0.00025960 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05961 -0.00001 0.00000 -0.00006 -0.00006 2.05955 R2 2.05785 0.00000 0.00000 -0.00004 -0.00004 2.05781 R3 2.05260 0.00004 0.00000 0.00019 0.00019 2.05280 R4 2.85258 0.00000 0.00000 0.00004 0.00004 2.85262 R5 2.06849 0.00001 0.00000 0.00027 0.00027 2.06876 R6 2.93288 -0.00005 0.00000 -0.00010 -0.00010 2.93278 R7 2.67405 -0.00002 0.00000 -0.00021 -0.00021 2.67385 R8 2.50369 0.00001 0.00000 -0.00229 -0.00229 2.50140 R9 2.84966 -0.00001 0.00000 0.00012 0.00012 2.84978 R10 2.58801 -0.00007 0.00000 -0.00077 -0.00077 2.58724 R11 2.40156 -0.00005 0.00000 0.00345 0.00345 2.40501 R12 2.05955 0.00000 0.00000 -0.00015 -0.00015 2.05940 R13 2.06925 -0.00001 0.00000 -0.00019 -0.00019 2.06905 R14 2.88317 -0.00001 0.00000 0.00015 0.00015 2.88332 R15 2.05863 0.00002 0.00000 0.00021 0.00021 2.05884 R16 2.05759 0.00000 0.00000 -0.00003 -0.00003 2.05756 R17 2.05877 0.00000 0.00000 -0.00001 -0.00001 2.05876 R18 2.63443 0.00007 0.00000 0.00076 0.00076 2.63519 R19 1.83061 0.00000 0.00000 0.00020 0.00020 1.83082 R20 2.68036 0.00005 0.00000 0.00032 0.00032 2.68068 A1 1.88745 0.00000 0.00000 0.00012 0.00012 1.88757 A2 1.90208 0.00001 0.00000 -0.00006 -0.00006 1.90202 A3 1.91067 0.00001 0.00000 0.00017 0.00017 1.91085 A4 1.90742 0.00002 0.00000 0.00014 0.00014 1.90757 A5 1.91702 0.00000 0.00000 0.00026 0.00026 1.91727 A6 1.93841 -0.00004 0.00000 -0.00062 -0.00062 1.93779 A7 1.93570 0.00002 0.00000 0.00094 0.00094 1.93665 A8 2.03824 -0.00001 0.00000 -0.00061 -0.00061 2.03763 A9 1.91940 -0.00001 0.00000 -0.00005 -0.00005 1.91935 A10 1.83318 -0.00001 0.00000 -0.00048 -0.00048 1.83270 A11 1.90329 0.00000 0.00000 0.00028 0.00028 1.90357 A12 1.82695 -0.00001 0.00000 -0.00010 -0.00011 1.82685 A13 1.50797 0.00002 0.00000 0.00022 0.00022 1.50819 A14 2.05283 0.00001 0.00000 -0.00216 -0.00216 2.05068 A15 2.06782 -0.00006 0.00000 0.00020 0.00020 2.06802 A16 1.98600 -0.00003 0.00000 0.00102 0.00102 1.98702 A17 1.94376 -0.00003 0.00000 -0.00158 -0.00158 1.94219 A18 1.88141 0.00007 0.00000 0.00189 0.00189 1.88330 A19 2.35046 0.00000 0.00000 -0.00032 -0.00033 2.35013 A20 1.88505 0.00002 0.00000 0.00143 0.00144 1.88649 A21 1.89487 0.00003 0.00000 0.00008 0.00008 1.89495 A22 1.98162 -0.00008 0.00000 -0.00262 -0.00262 1.97899 A23 1.85895 -0.00001 0.00000 0.00068 0.00068 1.85962 A24 1.91784 0.00003 0.00000 0.00120 0.00120 1.91904 A25 1.92113 0.00001 0.00000 -0.00054 -0.00055 1.92058 A26 1.95611 -0.00004 0.00000 -0.00139 -0.00139 1.95473 A27 1.92138 0.00002 0.00000 0.00111 0.00111 1.92249 A28 1.93551 0.00000 0.00000 -0.00058 -0.00058 1.93493 A29 1.88181 0.00001 0.00000 0.00075 0.00075 1.88256 A30 1.87816 0.00002 0.00000 -0.00009 -0.00009 1.87807 A31 1.88856 0.00000 0.00000 0.00025 0.00025 1.88881 A32 1.82963 0.00000 0.00000 0.00021 0.00021 1.82984 A33 1.63407 -0.00002 0.00000 -0.00010 -0.00010 1.63397 A34 1.95873 -0.00011 0.00000 0.00163 0.00163 1.96036 A35 1.80801 -0.00003 0.00000 0.00149 0.00149 1.80949 D1 -1.04952 0.00001 0.00000 0.00054 0.00054 -1.04898 D2 1.04933 0.00001 0.00000 0.00021 0.00021 1.04954 D3 3.12697 0.00000 0.00000 -0.00039 -0.00039 3.12658 D4 1.02043 0.00001 0.00000 0.00094 0.00094 1.02138 D5 3.11928 0.00002 0.00000 0.00061 0.00061 3.11989 D6 -1.08626 0.00000 0.00000 0.00001 0.00001 -1.08625 D7 3.13248 0.00001 0.00000 0.00089 0.00089 3.13338 D8 -1.05185 0.00001 0.00000 0.00056 0.00056 -1.05129 D9 1.02579 0.00000 0.00000 -0.00004 -0.00004 1.02575 D10 2.62558 -0.00001 0.00000 0.00269 0.00269 2.62828 D11 -1.64979 -0.00002 0.00000 0.00360 0.00360 -1.64619 D12 0.66366 0.00003 0.00000 0.00435 0.00435 0.66801 D13 -1.50507 0.00001 0.00000 0.00314 0.00314 -1.50193 D14 0.50274 0.00000 0.00000 0.00405 0.00405 0.50679 D15 2.81619 0.00005 0.00000 0.00480 0.00480 2.82099 D16 0.49885 0.00001 0.00000 0.00322 0.00322 0.50207 D17 2.50666 -0.00001 0.00000 0.00413 0.00413 2.51079 D18 -1.46308 0.00004 0.00000 0.00488 0.00488 -1.45820 D19 -2.93117 0.00001 0.00000 0.00035 0.00036 -2.93081 D20 1.22591 -0.00002 0.00000 -0.00097 -0.00096 1.22495 D21 -0.72832 -0.00001 0.00000 -0.00049 -0.00049 -0.72880 D22 -0.17152 0.00000 0.00000 -0.00688 -0.00688 -0.17840 D23 -2.24286 -0.00002 0.00000 -0.00477 -0.00477 -2.24762 D24 1.90955 -0.00006 0.00000 -0.00681 -0.00681 1.90274 D25 2.89338 -0.00003 0.00000 -0.02863 -0.02863 2.86475 D26 0.88428 -0.00005 0.00000 -0.03022 -0.03022 0.85406 D27 -1.25843 -0.00003 0.00000 -0.02780 -0.02780 -1.28623 D28 -1.66519 -0.00002 0.00000 -0.02888 -0.02889 -1.69408 D29 2.60889 -0.00003 0.00000 -0.03047 -0.03047 2.57842 D30 0.46618 -0.00002 0.00000 -0.02805 -0.02805 0.43812 D31 0.49967 -0.00003 0.00000 -0.02881 -0.02880 0.47087 D32 -1.50943 -0.00004 0.00000 -0.03039 -0.03039 -1.53982 D33 2.63104 -0.00002 0.00000 -0.02797 -0.02797 2.60307 D34 0.76960 -0.00007 0.00000 -0.00019 -0.00019 0.76941 D35 -0.93716 -0.00005 0.00000 0.00040 0.00040 -0.93676 D36 -3.12734 -0.00004 0.00000 -0.00118 -0.00117 -3.12851 D37 -0.24149 0.00000 0.00000 0.00706 0.00706 -0.23443 D38 1.03565 -0.00001 0.00000 -0.01717 -0.01717 1.01849 D39 3.12998 -0.00001 0.00000 -0.01638 -0.01638 3.11361 D40 -1.06374 0.00000 0.00000 -0.01571 -0.01571 -1.07945 D41 -3.13446 -0.00001 0.00000 -0.01625 -0.01625 3.13248 D42 -1.04013 -0.00001 0.00000 -0.01545 -0.01545 -1.05558 D43 1.04933 0.00000 0.00000 -0.01479 -0.01479 1.03454 D44 -1.09253 0.00000 0.00000 -0.01503 -0.01503 -1.10756 D45 1.00180 0.00000 0.00000 -0.01424 -0.01424 0.98756 D46 3.09126 0.00001 0.00000 -0.01357 -0.01357 3.07769 D47 0.55607 0.00001 0.00000 -0.00266 -0.00266 0.55342 D48 0.94723 -0.00026 0.00000 -0.02938 -0.02938 0.91785 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.090654 0.001800 NO RMS Displacement 0.018264 0.001200 NO Predicted change in Energy=-8.769672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275812 -0.192711 1.846504 2 1 0 0.662946 0.329225 2.581208 3 1 0 1.750281 -1.039266 2.340495 4 1 0 2.041965 0.484741 1.480307 5 6 0 0.401152 -0.682201 0.717752 6 1 0 -0.365320 -1.371270 1.086748 7 6 0 -0.378852 0.396712 -0.079823 8 1 0 -0.293727 -0.425275 -1.113862 9 6 0 -1.794032 0.692260 0.349239 10 1 0 -2.094167 1.637470 -0.102575 11 1 0 -1.804658 0.847388 1.433038 12 6 0 -2.783991 -0.404494 -0.031720 13 1 0 -2.509831 -1.368265 0.396037 14 1 0 -3.780475 -0.151345 0.326678 15 1 0 -2.831577 -0.525607 -1.113370 16 8 0 1.189837 -1.344656 -0.252394 17 8 0 0.347675 -1.498130 -1.353205 18 1 0 1.507035 0.788935 -1.504473 19 8 0 0.239584 1.589863 -0.341339 20 8 0 1.580324 1.418746 -0.771950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089867 0.000000 3 H 1.088946 1.764371 0.000000 4 H 1.086293 1.771401 1.774147 0.000000 5 C 1.509541 2.136349 2.140313 2.153024 0.000000 6 H 2.158598 2.486448 2.481507 3.065075 1.094739 7 C 2.606927 2.858493 3.528906 2.881339 1.551962 8 H 3.358765 3.890762 4.060484 3.607394 1.975772 9 C 3.528302 3.339194 4.418759 4.004654 2.616061 10 H 4.301771 4.063972 5.283303 4.576231 3.504344 11 H 3.277507 2.770533 4.125594 3.863969 2.777927 12 C 4.478234 4.387153 5.156546 5.134863 3.283895 13 H 4.221004 4.209865 4.694434 5.032705 3.007990 14 H 5.279925 5.005780 5.952572 5.969612 4.233290 15 H 5.073688 5.156775 5.760768 5.612430 3.718610 16 O 2.395776 3.332985 2.670287 2.659900 1.414939 17 O 3.578225 4.349508 3.977597 3.851127 2.226535 18 H 3.499449 4.197214 4.264418 3.047555 2.885395 19 O 3.006326 3.210876 4.048056 2.790747 2.511982 20 O 3.089632 3.643117 3.969637 2.481560 2.832603 6 7 8 9 10 6 H 0.000000 7 C 2.118214 0.000000 8 H 2.396396 1.323686 0.000000 9 C 2.615969 1.508037 2.374966 0.000000 10 H 3.668231 2.117145 2.918767 1.089789 0.000000 11 H 2.667218 2.127153 3.223241 1.094896 1.751044 12 C 2.834713 2.535535 2.715305 1.525785 2.156501 13 H 2.253002 2.807607 2.842559 2.181816 3.075034 14 H 3.705294 3.469387 3.782539 2.158270 2.495546 15 H 3.411464 2.816869 2.539832 2.167700 2.498876 16 O 2.052444 2.350092 1.946368 3.662576 4.438491 17 O 2.545157 2.395782 1.272674 3.504716 4.166372 18 H 3.858319 2.395838 2.206723 3.787168 3.956512 19 O 3.342701 1.369110 2.223059 2.327699 2.346416 20 O 3.876142 2.315592 2.651298 3.629205 3.741362 11 12 13 14 15 11 H 0.000000 12 C 2.161440 0.000000 13 H 2.545930 1.089493 0.000000 14 H 2.474945 1.088813 1.760750 0.000000 15 H 3.069833 1.089449 1.758380 1.764715 0.000000 16 O 4.075873 4.089488 3.756137 5.144251 4.193315 17 O 4.230502 3.570672 3.352917 4.655906 3.333311 18 H 4.427155 4.691075 4.939703 5.674064 4.550223 19 O 2.806886 3.635290 4.105305 4.431582 3.808316 20 O 4.080016 4.787421 5.085371 5.693008 4.833420 16 17 18 19 20 16 O 0.000000 17 O 1.394480 0.000000 18 H 2.494098 2.568591 0.000000 19 O 3.085822 3.251347 1.897578 0.000000 20 O 2.838804 3.219541 0.968826 1.418553 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306761 -0.197930 1.816424 2 1 0 0.712390 0.335214 2.558240 3 1 0 1.775770 -1.049958 2.306200 4 1 0 2.077460 0.466996 1.437045 5 6 0 0.408695 -0.677742 0.701987 6 1 0 -0.362454 -1.354271 1.084207 7 6 0 -0.366749 0.410249 -0.087664 8 1 0 -0.308779 -0.415974 -1.120205 9 6 0 -1.771038 0.728021 0.360854 10 1 0 -2.063681 1.676234 -0.089582 11 1 0 -1.763663 0.886505 1.444195 12 6 0 -2.782521 -0.355057 -0.002275 13 1 0 -2.516470 -1.321514 0.424540 14 1 0 -3.769854 -0.086096 0.369674 15 1 0 -2.847561 -0.478659 -1.082733 16 8 0 1.173358 -1.354694 -0.277339 17 8 0 0.313156 -1.498928 -1.365375 18 1 0 1.503889 0.770234 -1.540649 19 8 0 0.265405 1.593317 -0.361880 20 8 0 1.597089 1.401059 -0.811268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8324774 1.3312728 1.1762031 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9570533674 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9444137558 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001923 -0.001546 -0.002145 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812144202 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010042 -0.000007804 -0.000014716 2 1 -0.000008249 -0.000014626 0.000008515 3 1 0.000008361 -0.000006931 -0.000007060 4 1 -0.000010744 0.000005872 -0.000003419 5 6 -0.000010749 -0.000001749 0.000001958 6 1 -0.000013377 -0.000000323 -0.000003349 7 6 0.000052181 0.000013086 -0.000024287 8 1 0.000001459 -0.000006557 0.000006773 9 6 0.000000036 0.000009342 -0.000001437 10 1 -0.000012319 0.000003276 0.000011349 11 1 0.000013486 -0.000003507 0.000001537 12 6 -0.000001509 -0.000006523 0.000005335 13 1 -0.000003662 -0.000000218 0.000016124 14 1 -0.000006228 0.000004772 -0.000014821 15 1 0.000010063 -0.000008746 -0.000004324 16 8 0.000010266 0.000102500 -0.000067704 17 8 0.000009514 -0.000007952 0.000028215 18 1 -0.000050482 -0.000191139 0.000031297 19 8 -0.000002105 0.000035133 -0.000012800 20 8 0.000004015 0.000082095 0.000042815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191139 RMS 0.000034773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434024 RMS 0.000059936 Search for a saddle point. Step number 27 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08602 0.00087 0.00126 0.00263 0.00459 Eigenvalues --- 0.00848 0.01463 0.02009 0.02560 0.03201 Eigenvalues --- 0.03418 0.03682 0.03794 0.04364 0.04454 Eigenvalues --- 0.04478 0.04559 0.04969 0.06086 0.07100 Eigenvalues --- 0.07198 0.09185 0.10643 0.11295 0.12079 Eigenvalues --- 0.12292 0.13236 0.14372 0.15105 0.15471 Eigenvalues --- 0.16045 0.17067 0.18625 0.19904 0.20987 Eigenvalues --- 0.23646 0.25559 0.27212 0.27690 0.29434 Eigenvalues --- 0.30133 0.30754 0.31864 0.32602 0.32859 Eigenvalues --- 0.32968 0.33024 0.33119 0.33305 0.33510 Eigenvalues --- 0.33769 0.34490 0.44317 0.46423 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73664 0.58849 0.13747 -0.11058 -0.10740 A19 R6 A33 D20 D27 1 0.08454 -0.06632 0.06567 0.06002 0.05473 RFO step: Lambda0=6.112712690D-09 Lambda=-1.38641842D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01562908 RMS(Int)= 0.00025237 Iteration 2 RMS(Cart)= 0.00024914 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 -0.00003 -0.00003 2.05952 R2 2.05781 0.00001 0.00000 0.00003 0.00003 2.05784 R3 2.05280 0.00000 0.00000 0.00007 0.00007 2.05287 R4 2.85262 -0.00002 0.00000 -0.00013 -0.00013 2.85249 R5 2.06876 0.00001 0.00000 0.00016 0.00016 2.06891 R6 2.93278 -0.00004 0.00000 0.00004 0.00003 2.93282 R7 2.67385 0.00001 0.00000 0.00010 0.00010 2.67395 R8 2.50140 -0.00002 0.00000 -0.00228 -0.00228 2.49912 R9 2.84978 0.00000 0.00000 0.00004 0.00004 2.84982 R10 2.58724 -0.00010 0.00000 -0.00100 -0.00100 2.58624 R11 2.40501 -0.00004 0.00000 0.00387 0.00387 2.40887 R12 2.05940 0.00000 0.00000 -0.00011 -0.00011 2.05929 R13 2.06905 0.00000 0.00000 -0.00012 -0.00012 2.06893 R14 2.88332 0.00001 0.00000 0.00018 0.00018 2.88349 R15 2.05884 0.00001 0.00000 0.00016 0.00016 2.05900 R16 2.05756 0.00000 0.00000 -0.00001 -0.00001 2.05755 R17 2.05876 0.00001 0.00000 0.00003 0.00003 2.05879 R18 2.63519 -0.00004 0.00000 0.00061 0.00061 2.63579 R19 1.83082 0.00010 0.00000 0.00067 0.00067 1.83148 R20 2.68068 -0.00005 0.00000 0.00007 0.00007 2.68075 A1 1.88757 0.00000 0.00000 -0.00002 -0.00002 1.88755 A2 1.90202 0.00001 0.00000 0.00024 0.00024 1.90226 A3 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A4 1.90757 0.00001 0.00000 -0.00002 -0.00002 1.90755 A5 1.91727 -0.00001 0.00000 -0.00020 -0.00020 1.91707 A6 1.93779 0.00000 0.00000 0.00000 0.00000 1.93779 A7 1.93665 -0.00002 0.00000 0.00080 0.00079 1.93744 A8 2.03763 0.00003 0.00000 -0.00013 -0.00012 2.03751 A9 1.91935 -0.00001 0.00000 -0.00019 -0.00019 1.91915 A10 1.83270 0.00001 0.00000 -0.00004 -0.00005 1.83265 A11 1.90357 0.00002 0.00000 0.00029 0.00029 1.90386 A12 1.82685 -0.00004 0.00000 -0.00076 -0.00076 1.82608 A13 1.50819 0.00001 0.00000 -0.00006 -0.00007 1.50812 A14 2.05068 0.00003 0.00000 -0.00137 -0.00136 2.04932 A15 2.06802 -0.00008 0.00000 0.00002 0.00002 2.06804 A16 1.98702 -0.00001 0.00000 0.00172 0.00173 1.98875 A17 1.94219 -0.00005 0.00000 -0.00270 -0.00269 1.93949 A18 1.88330 0.00007 0.00000 0.00185 0.00185 1.88515 A19 2.35013 0.00001 0.00000 -0.00039 -0.00040 2.34973 A20 1.88649 0.00001 0.00000 0.00107 0.00107 1.88756 A21 1.89495 0.00000 0.00000 -0.00004 -0.00004 1.89491 A22 1.97899 -0.00002 0.00000 -0.00187 -0.00187 1.97713 A23 1.85962 0.00000 0.00000 0.00050 0.00050 1.86012 A24 1.91904 0.00000 0.00000 0.00086 0.00086 1.91990 A25 1.92058 0.00001 0.00000 -0.00037 -0.00037 1.92022 A26 1.95473 0.00000 0.00000 -0.00091 -0.00091 1.95381 A27 1.92249 0.00001 0.00000 0.00083 0.00083 1.92332 A28 1.93493 0.00000 0.00000 -0.00045 -0.00045 1.93448 A29 1.88256 0.00000 0.00000 0.00050 0.00050 1.88306 A30 1.87807 0.00000 0.00000 -0.00001 -0.00001 1.87806 A31 1.88881 0.00000 0.00000 0.00007 0.00007 1.88888 A32 1.82984 0.00002 0.00000 0.00013 0.00013 1.82997 A33 1.63397 -0.00003 0.00000 -0.00031 -0.00032 1.63365 A34 1.96036 -0.00043 0.00000 0.00142 0.00142 1.96178 A35 1.80949 -0.00011 0.00000 0.00187 0.00187 1.81136 D1 -1.04898 0.00001 0.00000 0.00867 0.00867 -1.04031 D2 1.04954 0.00003 0.00000 0.00916 0.00916 1.05870 D3 3.12658 0.00000 0.00000 0.00792 0.00792 3.13450 D4 1.02138 0.00000 0.00000 0.00852 0.00852 1.02990 D5 3.11989 0.00003 0.00000 0.00901 0.00901 3.12890 D6 -1.08625 -0.00001 0.00000 0.00777 0.00777 -1.07848 D7 3.13338 0.00000 0.00000 0.00837 0.00837 -3.14144 D8 -1.05129 0.00003 0.00000 0.00886 0.00886 -1.04244 D9 1.02575 -0.00001 0.00000 0.00762 0.00762 1.03336 D10 2.62828 -0.00002 0.00000 0.00443 0.00443 2.63270 D11 -1.64619 -0.00002 0.00000 0.00612 0.00612 -1.64007 D12 0.66801 0.00005 0.00000 0.00756 0.00756 0.67557 D13 -1.50193 -0.00001 0.00000 0.00534 0.00534 -1.49658 D14 0.50679 -0.00001 0.00000 0.00704 0.00704 0.51383 D15 2.82099 0.00005 0.00000 0.00847 0.00847 2.82946 D16 0.50207 0.00000 0.00000 0.00533 0.00533 0.50740 D17 2.51079 0.00000 0.00000 0.00702 0.00702 2.51781 D18 -1.45820 0.00007 0.00000 0.00846 0.00846 -1.44974 D19 -2.93081 -0.00004 0.00000 -0.00142 -0.00141 -2.93223 D20 1.22495 -0.00003 0.00000 -0.00246 -0.00246 1.22249 D21 -0.72880 -0.00003 0.00000 -0.00217 -0.00216 -0.73096 D22 -0.17840 0.00001 0.00000 -0.00994 -0.00993 -0.18833 D23 -2.24762 -0.00003 0.00000 -0.00869 -0.00869 -2.25631 D24 1.90274 -0.00008 0.00000 -0.01033 -0.01033 1.89241 D25 2.86475 -0.00001 0.00000 -0.02183 -0.02182 2.84293 D26 0.85406 -0.00001 0.00000 -0.02296 -0.02295 0.83111 D27 -1.28623 -0.00001 0.00000 -0.02120 -0.02119 -1.30742 D28 -1.69408 0.00002 0.00000 -0.02160 -0.02160 -1.71568 D29 2.57842 0.00001 0.00000 -0.02273 -0.02273 2.55569 D30 0.43812 0.00001 0.00000 -0.02097 -0.02097 0.41715 D31 0.47087 0.00000 0.00000 -0.02250 -0.02250 0.44837 D32 -1.53982 0.00000 0.00000 -0.02363 -0.02363 -1.56345 D33 2.60307 0.00000 0.00000 -0.02187 -0.02187 2.58120 D34 0.76941 -0.00010 0.00000 -0.00169 -0.00170 0.76772 D35 -0.93676 -0.00004 0.00000 -0.00001 -0.00001 -0.93677 D36 -3.12851 -0.00005 0.00000 -0.00169 -0.00169 -3.13020 D37 -0.23443 -0.00003 0.00000 0.00927 0.00927 -0.22515 D38 1.01849 0.00001 0.00000 -0.01149 -0.01149 1.00700 D39 3.11361 0.00001 0.00000 -0.01089 -0.01089 3.10272 D40 -1.07945 0.00001 0.00000 -0.01055 -0.01055 -1.09000 D41 3.13248 0.00001 0.00000 -0.01077 -0.01077 3.12171 D42 -1.05558 0.00001 0.00000 -0.01017 -0.01017 -1.06575 D43 1.03454 0.00001 0.00000 -0.00983 -0.00983 1.02472 D44 -1.10756 0.00001 0.00000 -0.00986 -0.00986 -1.11742 D45 0.98756 0.00001 0.00000 -0.00927 -0.00927 0.97830 D46 3.07769 0.00001 0.00000 -0.00892 -0.00892 3.06876 D47 0.55342 0.00003 0.00000 -0.00248 -0.00248 0.55094 D48 0.91785 -0.00028 0.00000 -0.04508 -0.04508 0.87277 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.075803 0.001800 NO RMS Displacement 0.015600 0.001200 NO Predicted change in Energy=-6.991200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277282 -0.184255 1.847079 2 1 0 0.661318 0.328461 2.585651 3 1 0 1.762562 -1.027328 2.336539 4 1 0 2.034861 0.502591 1.480426 5 6 0 0.404126 -0.679585 0.719803 6 1 0 -0.359333 -1.371639 1.089704 7 6 0 -0.380708 0.394645 -0.079390 8 1 0 -0.297843 -0.430742 -1.109352 9 6 0 -1.793953 0.689627 0.356464 10 1 0 -2.091517 1.643113 -0.079230 11 1 0 -1.802480 0.826320 1.442696 12 6 0 -2.787174 -0.398440 -0.040933 13 1 0 -2.508225 -1.371421 0.362391 14 1 0 -3.780891 -0.154476 0.331243 15 1 0 -2.843384 -0.494794 -1.124669 16 8 0 1.195533 -1.339211 -0.250131 17 8 0 0.352723 -1.500262 -1.349771 18 1 0 1.506488 0.748821 -1.487449 19 8 0 0.235694 1.585946 -0.351163 20 8 0 1.574902 1.414746 -0.786612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089852 0.000000 3 H 1.088963 1.764358 0.000000 4 H 1.086332 1.771571 1.774183 0.000000 5 C 1.509472 2.136281 2.140119 2.152994 0.000000 6 H 2.159168 2.483934 2.485073 3.065545 1.094822 7 C 2.606787 2.862280 3.528785 2.877438 1.551980 8 H 3.358908 3.892227 4.058984 3.608264 1.974966 9 C 3.523930 3.335876 4.417853 3.994757 2.615015 10 H 4.289376 4.050680 5.274573 4.556348 3.501659 11 H 3.266454 2.761252 4.116369 3.851157 2.767568 12 C 4.486677 4.395387 5.171844 5.135992 3.292743 13 H 4.236003 4.228296 4.717550 5.039994 3.014658 14 H 5.280508 5.004879 5.959275 5.964506 4.235692 15 H 5.089952 5.169832 5.786043 5.619481 3.739324 16 O 2.395600 3.332893 2.666394 2.662993 1.414992 17 O 3.578622 4.350518 3.974945 3.853702 2.226946 18 H 3.470194 4.181048 4.224116 3.024580 2.850878 19 O 3.008452 3.222934 4.047748 2.786642 2.511567 20 O 3.095434 3.658800 3.969007 2.486574 2.833060 6 7 8 9 10 6 H 0.000000 7 C 2.118253 0.000000 8 H 2.392679 1.322480 0.000000 9 C 2.616216 1.508060 2.375329 0.000000 10 H 3.668187 2.117910 2.929044 1.089730 0.000000 11 H 2.652979 2.127093 3.218243 1.094832 1.751271 12 C 2.849538 2.534076 2.709120 1.525878 2.157161 13 H 2.268638 2.800087 2.817214 2.181315 3.075075 14 H 3.709960 3.468631 3.779321 2.158951 2.500760 15 H 3.441339 2.819306 2.546393 2.167468 2.495776 16 O 2.052759 2.349455 1.947754 3.663490 4.441639 17 O 2.544524 2.396343 1.274720 3.509283 4.179641 18 H 3.823527 2.381088 2.188593 3.781062 3.965915 19 O 3.343271 1.368580 2.219583 2.328861 2.343743 20 O 3.876309 2.316285 2.648992 3.630648 3.741012 11 12 13 14 15 11 H 0.000000 12 C 2.161207 0.000000 13 H 2.548568 1.089576 0.000000 14 H 2.472125 1.088810 1.761137 0.000000 15 H 3.069233 1.089462 1.758453 1.764771 0.000000 16 O 4.067342 4.097654 3.754203 5.148435 4.217903 17 O 4.225607 3.575755 3.336633 4.660871 3.358085 18 H 4.420523 4.673773 4.902576 5.663918 4.538676 19 O 2.819417 3.629293 4.096861 4.430317 3.795856 20 O 4.089348 4.782404 5.074924 5.691799 4.825130 16 17 18 19 20 16 O 0.000000 17 O 1.394802 0.000000 18 H 2.446942 2.531503 0.000000 19 O 3.080266 3.245859 1.899169 0.000000 20 O 2.831256 3.210630 0.969179 1.418592 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309456 -0.183993 1.818443 2 1 0 0.709707 0.337329 2.564300 3 1 0 1.793145 -1.030545 2.303453 4 1 0 2.068617 0.493848 1.438543 5 6 0 0.414804 -0.673699 0.705658 6 1 0 -0.350242 -1.356677 1.088908 7 6 0 -0.370548 0.406151 -0.085409 8 1 0 -0.311308 -0.423195 -1.113819 9 6 0 -1.774134 0.717081 0.370128 10 1 0 -2.068211 1.672262 -0.064223 11 1 0 -1.765323 0.857176 1.455924 12 6 0 -2.784240 -0.361852 -0.009202 13 1 0 -2.509451 -1.336432 0.393118 14 1 0 -3.769825 -0.106476 0.376689 15 1 0 -2.857326 -0.460932 -1.091685 16 8 0 1.185061 -1.344446 -0.273630 17 8 0 0.324602 -1.500124 -1.360298 18 1 0 1.499348 0.736461 -1.522058 19 8 0 0.254050 1.590170 -0.369992 20 8 0 1.584892 1.403782 -0.824438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8352776 1.3287190 1.1775920 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 520.0648576416 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 = 520.0522265045 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001300 -0.000302 -0.002670 Ang= 0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812133823 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000001252 0.000002305 0.000000874 2 1 0.000002591 0.000004128 -0.000002108 3 1 -0.000002691 0.000001531 0.000001472 4 1 0.000005818 0.000002038 -0.000004011 5 6 -0.000004506 -0.000036251 -0.000032131 6 1 -0.000001778 0.000000663 -0.000001431 7 6 -0.000005139 0.000005956 0.000035267 8 1 0.000014257 0.000030295 -0.000039705 9 6 -0.000007242 -0.000013235 -0.000006754 10 1 -0.000030173 -0.000015836 -0.000015834 11 1 0.000025245 0.000032961 -0.000009419 12 6 0.000002104 -0.000012145 0.000019009 13 1 -0.000010926 0.000005905 0.000032268 14 1 -0.000005003 0.000010145 -0.000021646 15 1 0.000021029 -0.000020028 0.000001712 16 8 0.000000264 -0.000097147 0.000057505 17 8 -0.000037909 0.000007829 -0.000019501 18 1 0.000037454 0.000192466 -0.000048460 19 8 -0.000012810 -0.000010972 0.000040602 20 8 0.000010665 -0.000090611 0.000012292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192466 RMS 0.000036275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387709 RMS 0.000057799 Search for a saddle point. Step number 28 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 3 4 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08587 -0.00154 0.00174 0.00254 0.00557 Eigenvalues --- 0.00771 0.01386 0.01902 0.02581 0.03236 Eigenvalues --- 0.03415 0.03672 0.03798 0.04364 0.04458 Eigenvalues --- 0.04479 0.04559 0.04966 0.06091 0.07100 Eigenvalues --- 0.07195 0.09183 0.10638 0.11297 0.12079 Eigenvalues --- 0.12292 0.13237 0.14378 0.15110 0.15470 Eigenvalues --- 0.16046 0.17096 0.18588 0.19908 0.20933 Eigenvalues --- 0.23651 0.25553 0.27210 0.27702 0.29422 Eigenvalues --- 0.30136 0.30665 0.31861 0.32611 0.32855 Eigenvalues --- 0.32965 0.33024 0.33119 0.33297 0.33507 Eigenvalues --- 0.33765 0.34492 0.44298 0.46524 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73702 -0.58747 -0.13718 0.11590 0.10682 A19 R6 A33 D48 D27 1 -0.08432 0.06660 -0.06473 0.05938 -0.05851 RFO step: Lambda0=2.534207878D-09 Lambda=-1.53721588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12828353 RMS(Int)= 0.01038935 Iteration 2 RMS(Cart)= 0.01211822 RMS(Int)= 0.00009743 Iteration 3 RMS(Cart)= 0.00011543 RMS(Int)= 0.00003075 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00000 0.00000 -0.00012 -0.00012 2.05941 R2 2.05784 0.00000 0.00000 -0.00002 -0.00002 2.05782 R3 2.05287 0.00001 0.00000 0.00067 0.00067 2.05354 R4 2.85249 0.00001 0.00000 0.00068 0.00068 2.85317 R5 2.06891 0.00000 0.00000 -0.00247 -0.00247 2.06644 R6 2.93282 0.00003 0.00000 -0.00139 -0.00139 2.93143 R7 2.67395 0.00000 0.00000 0.00375 0.00376 2.67771 R8 2.49912 0.00002 0.00000 -0.00895 -0.00893 2.49019 R9 2.84982 0.00000 0.00000 -0.00182 -0.00182 2.84800 R10 2.58624 0.00009 0.00000 -0.00298 -0.00298 2.58326 R11 2.40887 0.00002 0.00000 0.01202 0.01203 2.42090 R12 2.05929 0.00000 0.00000 0.00069 0.00069 2.05998 R13 2.06893 -0.00001 0.00000 0.00044 0.00044 2.06937 R14 2.88349 0.00000 0.00000 -0.00116 -0.00116 2.88233 R15 2.05900 0.00000 0.00000 -0.00092 -0.00092 2.05808 R16 2.05755 0.00000 0.00000 -0.00007 -0.00007 2.05748 R17 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R18 2.63579 0.00004 0.00000 0.00441 0.00438 2.64018 R19 1.83148 -0.00009 0.00000 0.00240 0.00240 1.83389 R20 2.68075 0.00005 0.00000 0.00261 0.00261 2.68336 A1 1.88755 0.00000 0.00000 -0.00007 -0.00007 1.88748 A2 1.90226 0.00000 0.00000 -0.00033 -0.00033 1.90193 A3 1.91085 0.00000 0.00000 -0.00063 -0.00063 1.91022 A4 1.90755 0.00000 0.00000 0.00187 0.00187 1.90942 A5 1.91707 0.00001 0.00000 0.00013 0.00013 1.91720 A6 1.93779 -0.00001 0.00000 -0.00095 -0.00095 1.93684 A7 1.93744 0.00003 0.00000 0.00053 0.00049 1.93794 A8 2.03751 -0.00004 0.00000 0.00071 0.00072 2.03823 A9 1.91915 0.00001 0.00000 -0.00262 -0.00266 1.91649 A10 1.83265 -0.00001 0.00000 0.00958 0.00956 1.84221 A11 1.90386 -0.00002 0.00000 -0.00108 -0.00103 1.90283 A12 1.82608 0.00004 0.00000 -0.00722 -0.00724 1.81884 A13 1.50812 -0.00002 0.00000 0.00696 0.00691 1.51503 A14 2.04932 -0.00001 0.00000 0.01763 0.01765 2.06697 A15 2.06804 0.00007 0.00000 -0.00796 -0.00798 2.06006 A16 1.98875 0.00000 0.00000 -0.00243 -0.00260 1.98615 A17 1.93949 0.00007 0.00000 -0.01167 -0.01165 1.92784 A18 1.88515 -0.00008 0.00000 -0.00315 -0.00318 1.88197 A19 2.34973 0.00000 0.00000 -0.00584 -0.00586 2.34387 A20 1.88756 -0.00001 0.00000 -0.00922 -0.00919 1.87836 A21 1.89491 0.00000 0.00000 0.00180 0.00171 1.89662 A22 1.97713 0.00000 0.00000 0.01154 0.01151 1.98864 A23 1.86012 0.00000 0.00000 -0.00285 -0.00284 1.85728 A24 1.91990 0.00001 0.00000 -0.00674 -0.00670 1.91320 A25 1.92022 -0.00001 0.00000 0.00450 0.00443 1.92465 A26 1.95381 -0.00002 0.00000 0.00737 0.00735 1.96116 A27 1.92332 0.00000 0.00000 -0.00687 -0.00686 1.91646 A28 1.93448 0.00001 0.00000 0.00366 0.00364 1.93812 A29 1.88306 0.00000 0.00000 -0.00559 -0.00558 1.87749 A30 1.87806 0.00000 0.00000 0.00259 0.00254 1.88060 A31 1.88888 0.00000 0.00000 -0.00144 -0.00144 1.88745 A32 1.82997 -0.00003 0.00000 0.00125 0.00127 1.83124 A33 1.63365 0.00002 0.00000 -0.00123 -0.00128 1.63237 A34 1.96178 0.00039 0.00000 0.00740 0.00740 1.96918 A35 1.81136 0.00010 0.00000 0.00635 0.00635 1.81771 D1 -1.04031 0.00000 0.00000 -0.02643 -0.02643 -1.06673 D2 1.05870 -0.00003 0.00000 -0.01263 -0.01262 1.04608 D3 3.13450 0.00001 0.00000 -0.02368 -0.02369 3.11081 D4 1.02990 0.00000 0.00000 -0.02683 -0.02682 1.00308 D5 3.12890 -0.00002 0.00000 -0.01302 -0.01302 3.11589 D6 -1.07848 0.00001 0.00000 -0.02407 -0.02408 -1.10257 D7 -3.14144 0.00000 0.00000 -0.02501 -0.02500 3.11674 D8 -1.04244 -0.00002 0.00000 -0.01121 -0.01120 -1.05364 D9 1.03336 0.00001 0.00000 -0.02226 -0.02227 1.01109 D10 2.63270 0.00002 0.00000 0.00375 0.00374 2.63645 D11 -1.64007 0.00000 0.00000 0.00784 0.00788 -1.63218 D12 0.67557 -0.00006 0.00000 0.01447 0.01446 0.69003 D13 -1.49658 0.00002 0.00000 0.01238 0.01239 -1.48419 D14 0.51383 0.00000 0.00000 0.01647 0.01654 0.53037 D15 2.82946 -0.00006 0.00000 0.02309 0.02311 2.85258 D16 0.50740 0.00000 0.00000 0.01211 0.01212 0.51952 D17 2.51781 -0.00001 0.00000 0.01620 0.01626 2.53407 D18 -1.44974 -0.00007 0.00000 0.02282 0.02284 -1.42690 D19 -2.93223 0.00004 0.00000 -0.00187 -0.00184 -2.93407 D20 1.22249 0.00002 0.00000 -0.00016 -0.00011 1.22238 D21 -0.73096 0.00002 0.00000 -0.00716 -0.00710 -0.73806 D22 -0.18833 0.00000 0.00000 -0.01853 -0.01851 -0.20683 D23 -2.25631 0.00002 0.00000 -0.04092 -0.04088 -2.29719 D24 1.89241 0.00008 0.00000 -0.02599 -0.02600 1.86641 D25 2.84293 0.00005 0.00000 0.19018 0.19021 3.03314 D26 0.83111 0.00005 0.00000 0.19744 0.19747 1.02859 D27 -1.30742 0.00006 0.00000 0.18261 0.18262 -1.12480 D28 -1.71568 0.00002 0.00000 0.20674 0.20673 -1.50896 D29 2.55569 0.00002 0.00000 0.21400 0.21399 2.76967 D30 0.41715 0.00002 0.00000 0.19917 0.19913 0.61629 D31 0.44837 0.00004 0.00000 0.18758 0.18758 0.63595 D32 -1.56345 0.00005 0.00000 0.19484 0.19485 -1.36860 D33 2.58120 0.00005 0.00000 0.18001 0.17999 2.76120 D34 0.76772 0.00007 0.00000 -0.01199 -0.01197 0.75575 D35 -0.93677 0.00003 0.00000 -0.00986 -0.00988 -0.94665 D36 -3.13020 0.00004 0.00000 0.00336 0.00335 -3.12684 D37 -0.22515 0.00001 0.00000 0.01449 0.01445 -0.21071 D38 1.00700 0.00002 0.00000 0.15244 0.15248 1.15948 D39 3.10272 0.00002 0.00000 0.14557 0.14559 -3.03488 D40 -1.09000 0.00002 0.00000 0.14166 0.14167 -0.94833 D41 3.12171 0.00002 0.00000 0.14362 0.14364 -3.01783 D42 -1.06575 0.00002 0.00000 0.13675 0.13675 -0.92901 D43 1.02472 0.00002 0.00000 0.13284 0.13283 1.15754 D44 -1.11742 0.00002 0.00000 0.13881 0.13881 -0.97861 D45 0.97830 0.00001 0.00000 0.13194 0.13192 1.11022 D46 3.06876 0.00002 0.00000 0.12803 0.12800 -3.08642 D47 0.55094 -0.00002 0.00000 0.00005 0.00001 0.55094 D48 0.87277 0.00029 0.00000 -0.18913 -0.18913 0.68364 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.661330 0.001800 NO RMS Displacement 0.130242 0.001200 NO Predicted change in Energy=-4.593046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240004 -0.241463 1.823731 2 1 0 0.609755 0.244196 2.568423 3 1 0 1.708005 -1.107886 2.288595 4 1 0 2.009372 0.455796 1.503117 5 6 0 0.390049 -0.682587 0.656437 6 1 0 -0.368561 -1.403504 0.973554 7 6 0 -0.382675 0.426753 -0.104236 8 1 0 -0.286135 -0.340392 -1.171308 9 6 0 -1.802479 0.722256 0.305864 10 1 0 -2.134503 1.593631 -0.258729 11 1 0 -1.808673 1.016246 1.360709 12 6 0 -2.767418 -0.436070 0.074355 13 1 0 -2.548976 -1.291268 0.712352 14 1 0 -3.785695 -0.116663 0.290031 15 1 0 -2.730266 -0.775423 -0.960241 16 8 0 1.208175 -1.278965 -0.334946 17 8 0 0.386520 -1.391961 -1.459251 18 1 0 1.575629 0.704866 -1.331964 19 8 0 0.249099 1.620497 -0.315278 20 8 0 1.598755 1.464058 -0.727921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089791 0.000000 3 H 1.088950 1.764251 0.000000 4 H 1.086688 1.771604 1.775641 0.000000 5 C 1.509831 2.136093 2.140520 2.152903 0.000000 6 H 2.158847 2.493116 2.475651 3.064637 1.093514 7 C 2.607040 2.856808 3.528696 2.882069 1.551245 8 H 3.362907 3.889724 4.066518 3.613284 1.978629 9 C 3.534031 3.341645 4.427656 4.004326 2.627482 10 H 4.369383 4.164700 5.343400 4.644403 3.520236 11 H 3.330263 2.811304 4.211880 3.861588 2.866428 12 C 4.376941 4.253050 5.038214 5.065028 3.220121 13 H 4.085783 3.972435 4.543133 4.945309 3.001914 14 H 5.255992 4.963998 5.929377 5.948285 4.229818 15 H 4.878386 4.964558 5.510328 5.481624 3.515484 16 O 2.395268 3.332818 2.676203 2.651375 1.416982 17 O 3.581906 4.353046 3.984140 3.850127 2.231448 18 H 3.311584 4.044521 4.051177 2.878863 2.698956 19 O 3.004021 3.215589 4.043838 2.785974 2.503655 20 O 3.090054 3.651311 3.965627 2.482485 2.825863 6 7 8 9 10 6 H 0.000000 7 C 2.124069 0.000000 8 H 2.395294 1.317753 0.000000 9 C 2.649676 1.507098 2.368661 0.000000 10 H 3.690514 2.110539 2.826607 1.090092 0.000000 11 H 2.842358 2.127683 3.251107 1.095065 1.749892 12 C 2.738430 2.542313 2.778056 1.525262 2.152026 13 H 2.198871 2.882927 3.093992 2.185582 3.072040 14 H 3.714830 3.468615 3.799011 2.153412 2.439812 15 H 3.116360 2.772932 2.491501 2.169528 2.541548 16 O 2.052749 2.343823 1.952789 3.671452 4.408074 17 O 2.547317 2.394880 1.281083 3.518133 4.087857 18 H 3.679743 2.328007 2.141154 3.754250 3.963182 19 O 3.344723 1.367005 2.205526 2.324140 2.384424 20 O 3.871467 2.321864 2.646780 3.631442 3.764857 11 12 13 14 15 11 H 0.000000 12 C 2.164051 0.000000 13 H 2.508592 1.089091 0.000000 14 H 2.517627 1.088773 1.757135 0.000000 15 H 3.073470 1.089463 1.759696 1.763824 0.000000 16 O 4.152664 4.084524 3.900407 5.165296 4.019436 17 O 4.309352 3.634969 3.652826 4.700399 3.216129 18 H 4.336006 4.705478 5.017583 5.661234 4.568387 19 O 2.721853 3.671601 4.166968 4.434376 3.877244 20 O 4.021627 4.828830 5.183617 5.703263 4.879515 16 17 18 19 20 16 O 0.000000 17 O 1.397121 0.000000 18 H 2.250478 2.413890 0.000000 19 O 3.054028 3.225284 1.905704 0.000000 20 O 2.798421 3.187664 0.970451 1.419971 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178835 -0.255203 1.867815 2 1 0 0.538947 0.259099 2.584531 3 1 0 1.609873 -1.125031 2.361188 4 1 0 1.975402 0.416672 1.559666 5 6 0 0.353740 -0.694787 0.682246 6 1 0 -0.432582 -1.390642 0.987625 7 6 0 -0.366473 0.420445 -0.120193 8 1 0 -0.257319 -0.367264 -1.170943 9 6 0 -1.790001 0.758902 0.240862 10 1 0 -2.082002 1.628507 -0.348057 11 1 0 -1.820749 1.071177 1.290007 12 6 0 -2.777074 -0.378426 -0.001198 13 1 0 -2.600385 -1.227710 0.657298 14 1 0 -3.792851 -0.029622 0.177575 15 1 0 -2.717185 -0.736477 -1.028400 16 8 0 1.186013 -1.328791 -0.273368 17 8 0 0.396374 -1.440375 -1.420524 18 1 0 1.634895 0.627524 -1.291202 19 8 0 0.302113 1.593956 -0.331301 20 8 0 1.659224 1.396232 -0.699366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8469260 1.3289460 1.1813828 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 520.7528828914 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 = 520.7403143612 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.008374 0.021145 0.004899 Ang= -2.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811822409 A.U. after 18 cycles NFock= 18 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 -0.000151648 0.000038773 -0.000068887 2 1 -0.000019580 0.000011270 0.000030550 3 1 0.000119985 0.000078289 -0.000060153 4 1 -0.000105137 0.000000112 0.000173199 5 6 0.000074404 -0.000088012 0.000281710 6 1 -0.000102725 0.000025861 -0.000172077 7 6 0.000078903 0.000101559 -0.000061142 8 1 -0.000224901 -0.000341376 0.000438729 9 6 -0.000009608 0.000369221 -0.000073739 10 1 0.000274445 0.000205495 0.000113585 11 1 -0.000167861 -0.000178080 -0.000057194 12 6 -0.000298724 0.000001655 -0.000093282 13 1 0.000261489 -0.000010629 -0.000017061 14 1 -0.000022006 -0.000141301 0.000134462 15 1 -0.000141373 0.000046614 -0.000059897 16 8 0.000005924 -0.000586883 -0.000000342 17 8 0.000108460 -0.000238825 -0.000073715 18 1 0.000428870 0.001049588 -0.000076229 19 8 0.000367326 -0.000125932 0.000029445 20 8 -0.000476243 -0.000217401 -0.000387959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049588 RMS 0.000240209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003171676 RMS 0.000422476 Search for a saddle point. Step number 29 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 21 23 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08587 0.00088 0.00140 0.00262 0.00438 Eigenvalues --- 0.00732 0.01418 0.01934 0.02581 0.03238 Eigenvalues --- 0.03416 0.03680 0.03798 0.04364 0.04458 Eigenvalues --- 0.04479 0.04559 0.04967 0.06094 0.07101 Eigenvalues --- 0.07198 0.09184 0.10646 0.11297 0.12079 Eigenvalues --- 0.12292 0.13239 0.14385 0.15110 0.15472 Eigenvalues --- 0.16046 0.17102 0.18607 0.19910 0.20948 Eigenvalues --- 0.23653 0.25554 0.27211 0.27703 0.29434 Eigenvalues --- 0.30136 0.30686 0.31862 0.32633 0.32858 Eigenvalues --- 0.32966 0.33024 0.33120 0.33302 0.33508 Eigenvalues --- 0.33765 0.34492 0.44488 0.46569 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73711 -0.58723 -0.13796 0.11585 0.10729 A19 R6 A33 D27 D48 1 -0.08412 0.06671 -0.06588 -0.05782 0.05658 RFO step: Lambda0=8.031476145D-07 Lambda=-4.44319804D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07864494 RMS(Int)= 0.00402877 Iteration 2 RMS(Cart)= 0.00425685 RMS(Int)= 0.00002188 Iteration 3 RMS(Cart)= 0.00001157 RMS(Int)= 0.00002028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 0.00004 0.00000 0.00008 0.00008 2.05949 R2 2.05782 -0.00004 0.00000 0.00004 0.00004 2.05786 R3 2.05354 -0.00013 0.00000 -0.00063 -0.00063 2.05292 R4 2.85317 0.00001 0.00000 -0.00051 -0.00051 2.85266 R5 2.06644 0.00001 0.00000 0.00155 0.00155 2.06799 R6 2.93143 0.00030 0.00000 0.00129 0.00129 2.93272 R7 2.67771 0.00020 0.00000 -0.00288 -0.00287 2.67483 R8 2.49019 0.00011 0.00000 0.00943 0.00944 2.49963 R9 2.84800 0.00014 0.00000 0.00152 0.00152 2.84953 R10 2.58326 0.00083 0.00000 0.00324 0.00324 2.58651 R11 2.42090 0.00037 0.00000 -0.01298 -0.01298 2.40791 R12 2.05998 0.00002 0.00000 -0.00037 -0.00037 2.05960 R13 2.06937 -0.00010 0.00000 -0.00026 -0.00026 2.06911 R14 2.88233 0.00021 0.00000 0.00084 0.00084 2.88317 R15 2.05808 0.00005 0.00000 0.00053 0.00053 2.05862 R16 2.05748 0.00001 0.00000 0.00003 0.00003 2.05751 R17 2.05879 0.00004 0.00000 0.00001 0.00001 2.05879 R18 2.64018 -0.00002 0.00000 -0.00391 -0.00392 2.63625 R19 1.83389 -0.00078 0.00000 -0.00270 -0.00270 1.83118 R20 2.68336 0.00000 0.00000 -0.00244 -0.00244 2.68092 A1 1.88748 0.00001 0.00000 0.00001 0.00001 1.88749 A2 1.90193 -0.00009 0.00000 0.00039 0.00039 1.90232 A3 1.91022 -0.00004 0.00000 0.00041 0.00041 1.91063 A4 1.90942 -0.00011 0.00000 -0.00194 -0.00194 1.90749 A5 1.91720 0.00007 0.00000 -0.00038 -0.00038 1.91682 A6 1.93684 0.00016 0.00000 0.00148 0.00147 1.93832 A7 1.93794 0.00013 0.00000 -0.00074 -0.00076 1.93718 A8 2.03823 -0.00030 0.00000 -0.00059 -0.00057 2.03766 A9 1.91649 0.00015 0.00000 0.00264 0.00261 1.91910 A10 1.84221 -0.00004 0.00000 -0.00719 -0.00721 1.83500 A11 1.90283 -0.00019 0.00000 -0.00008 -0.00004 1.90279 A12 1.81884 0.00025 0.00000 0.00607 0.00605 1.82489 A13 1.51503 -0.00028 0.00000 -0.00582 -0.00588 1.50916 A14 2.06697 -0.00016 0.00000 -0.01048 -0.01047 2.05650 A15 2.06006 0.00083 0.00000 0.00649 0.00647 2.06653 A16 1.98615 0.00012 0.00000 0.00012 0.00004 1.98619 A17 1.92784 0.00049 0.00000 0.01170 0.01172 1.93956 A18 1.88197 -0.00078 0.00000 -0.00059 -0.00060 1.88137 A19 2.34387 0.00012 0.00000 0.00518 0.00514 2.34900 A20 1.87836 -0.00007 0.00000 0.00514 0.00515 1.88351 A21 1.89662 0.00003 0.00000 -0.00128 -0.00132 1.89530 A22 1.98864 -0.00002 0.00000 -0.00593 -0.00595 1.98269 A23 1.85728 -0.00003 0.00000 0.00122 0.00122 1.85850 A24 1.91320 0.00020 0.00000 0.00471 0.00472 1.91792 A25 1.92465 -0.00011 0.00000 -0.00322 -0.00324 1.92141 A26 1.96116 -0.00033 0.00000 -0.00507 -0.00508 1.95609 A27 1.91646 0.00019 0.00000 0.00438 0.00438 1.92084 A28 1.93812 0.00010 0.00000 -0.00166 -0.00167 1.93644 A29 1.87749 0.00005 0.00000 0.00325 0.00326 1.88074 A30 1.88060 0.00007 0.00000 -0.00163 -0.00165 1.87895 A31 1.88745 -0.00008 0.00000 0.00099 0.00099 1.88843 A32 1.83124 -0.00017 0.00000 -0.00150 -0.00149 1.82975 A33 1.63237 0.00008 0.00000 0.00116 0.00110 1.63347 A34 1.96918 0.00317 0.00000 -0.00551 -0.00551 1.96367 A35 1.81771 0.00096 0.00000 -0.00580 -0.00580 1.81192 D1 -1.06673 0.00007 0.00000 0.02996 0.02996 -1.03677 D2 1.04608 -0.00011 0.00000 0.01921 0.01921 1.06529 D3 3.11081 0.00013 0.00000 0.02879 0.02878 3.13959 D4 1.00308 0.00010 0.00000 0.02999 0.03000 1.03308 D5 3.11589 -0.00008 0.00000 0.01925 0.01925 3.13514 D6 -1.10257 0.00015 0.00000 0.02883 0.02882 -1.07375 D7 3.11674 0.00011 0.00000 0.02827 0.02828 -3.13817 D8 -1.05364 -0.00007 0.00000 0.01752 0.01753 -1.03611 D9 1.01109 0.00016 0.00000 0.02711 0.02710 1.03819 D10 2.63645 0.00031 0.00000 -0.00518 -0.00518 2.63127 D11 -1.63218 0.00025 0.00000 -0.01043 -0.01041 -1.64259 D12 0.69003 -0.00022 0.00000 -0.01632 -0.01632 0.67370 D13 -1.48419 0.00024 0.00000 -0.01226 -0.01224 -1.49643 D14 0.53037 0.00018 0.00000 -0.01750 -0.01746 0.51290 D15 2.85258 -0.00029 0.00000 -0.02340 -0.02338 2.82920 D16 0.51952 0.00012 0.00000 -0.01271 -0.01269 0.50683 D17 2.53407 0.00006 0.00000 -0.01795 -0.01792 2.51616 D18 -1.42690 -0.00041 0.00000 -0.02384 -0.02383 -1.45073 D19 -2.93407 0.00009 0.00000 0.00117 0.00119 -2.93288 D20 1.22238 -0.00004 0.00000 0.00047 0.00050 1.22288 D21 -0.73806 -0.00004 0.00000 0.00577 0.00583 -0.73223 D22 -0.20683 -0.00022 0.00000 0.02170 0.02173 -0.18510 D23 -2.29719 0.00007 0.00000 0.03608 0.03610 -2.26109 D24 1.86641 0.00063 0.00000 0.02804 0.02803 1.89444 D25 3.03314 0.00001 0.00000 -0.10534 -0.10532 2.92782 D26 1.02859 0.00006 0.00000 -0.10878 -0.10876 0.91983 D27 -1.12480 0.00020 0.00000 -0.09950 -0.09949 -1.22429 D28 -1.50896 -0.00036 0.00000 -0.11826 -0.11827 -1.62722 D29 2.76967 -0.00031 0.00000 -0.12170 -0.12171 2.64797 D30 0.61629 -0.00017 0.00000 -0.11242 -0.11244 0.50385 D31 0.63595 -0.00022 0.00000 -0.10363 -0.10363 0.53232 D32 -1.36860 -0.00017 0.00000 -0.10707 -0.10707 -1.47567 D33 2.76120 -0.00003 0.00000 -0.09779 -0.09780 2.66339 D34 0.75575 0.00059 0.00000 0.01104 0.01106 0.76681 D35 -0.94665 0.00027 0.00000 0.00837 0.00836 -0.93829 D36 -3.12684 0.00033 0.00000 0.00099 0.00099 -3.12585 D37 -0.21071 0.00022 0.00000 -0.01879 -0.01883 -0.22954 D38 1.15948 -0.00015 0.00000 -0.09055 -0.09054 1.06894 D39 -3.03488 -0.00017 0.00000 -0.08677 -0.08677 -3.12164 D40 -0.94833 -0.00009 0.00000 -0.08377 -0.08376 -1.03209 D41 -3.01783 -0.00011 0.00000 -0.08453 -0.08453 -3.10236 D42 -0.92901 -0.00013 0.00000 -0.08075 -0.08075 -1.00976 D43 1.15754 -0.00005 0.00000 -0.07775 -0.07775 1.07979 D44 -0.97861 -0.00009 0.00000 -0.08214 -0.08214 -1.06076 D45 1.11022 -0.00011 0.00000 -0.07836 -0.07837 1.03185 D46 -3.08642 -0.00003 0.00000 -0.07536 -0.07537 3.12139 D47 0.55094 -0.00016 0.00000 0.00292 0.00288 0.55383 D48 0.68364 0.00113 0.00000 0.18379 0.18379 0.86744 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.370146 0.001800 NO RMS Displacement 0.078563 0.001200 NO Predicted change in Energy=-2.691816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261697 -0.213062 1.841256 2 1 0 0.640513 0.282621 2.587024 3 1 0 1.744386 -1.066550 2.314994 4 1 0 2.021221 0.482231 1.495046 5 6 0 0.395931 -0.684104 0.697864 6 1 0 -0.370925 -1.381717 1.048336 7 6 0 -0.378030 0.407600 -0.088040 8 1 0 -0.288811 -0.397678 -1.133614 9 6 0 -1.795458 0.705411 0.331465 10 1 0 -2.105697 1.625045 -0.164415 11 1 0 -1.804974 0.913596 1.406374 12 6 0 -2.777192 -0.416283 0.006226 13 1 0 -2.522125 -1.344356 0.516479 14 1 0 -3.782537 -0.133518 0.314089 15 1 0 -2.793957 -0.621243 -1.063656 16 8 0 1.193346 -1.327572 -0.278665 17 8 0 0.358118 -1.465692 -1.387478 18 1 0 1.528598 0.780339 -1.465577 19 8 0 0.246156 1.601421 -0.330074 20 8 0 1.589720 1.435630 -0.754340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089836 0.000000 3 H 1.088971 1.764313 0.000000 4 H 1.086356 1.771614 1.774169 0.000000 5 C 1.509562 2.136189 2.140024 2.153463 0.000000 6 H 2.158688 2.482054 2.485617 3.065325 1.094332 7 C 2.606935 2.865138 3.528787 2.875437 1.551928 8 H 3.359763 3.894817 4.058839 3.608371 1.976164 9 C 3.531184 3.346678 4.427722 3.996345 2.620532 10 H 4.329052 4.112686 5.311806 4.592525 3.511956 11 H 3.295899 2.787915 4.164675 3.851455 2.810447 12 C 4.440862 4.339319 5.118390 5.103791 3.258650 13 H 4.165594 4.115397 4.638421 4.993597 2.997313 14 H 5.270946 4.990268 5.951558 5.954613 4.232024 15 H 5.005343 5.093135 5.675396 5.563322 3.644488 16 O 2.396011 3.333244 2.664365 2.665861 1.415461 17 O 3.579143 4.351209 3.973582 3.856069 2.227322 18 H 3.463123 4.178515 4.213108 3.016096 2.847456 19 O 3.006384 3.225556 4.044644 2.781098 2.510521 20 O 3.092394 3.659937 3.963034 2.480907 2.833250 6 7 8 9 10 6 H 0.000000 7 C 2.119683 0.000000 8 H 2.394991 1.322747 0.000000 9 C 2.626652 1.507905 2.373446 0.000000 10 H 3.677066 2.114908 2.886491 1.089895 0.000000 11 H 2.730045 2.127316 3.235696 1.094926 1.750421 12 C 2.794311 2.538434 2.737083 1.525706 2.155700 13 H 2.216287 2.834067 2.933718 2.182617 3.074795 14 H 3.706240 3.470618 3.791009 2.156986 2.476550 15 H 3.303016 2.801259 2.516075 2.168726 2.515581 16 O 2.052025 2.348698 1.947416 3.665818 4.428846 17 O 2.543963 2.395763 1.274213 3.508040 4.137502 18 H 3.821312 2.381548 2.191095 3.779460 3.951537 19 O 3.343638 1.368721 2.219969 2.325651 2.357798 20 O 3.877011 2.317939 2.652121 3.629273 3.746998 11 12 13 14 15 11 H 0.000000 12 C 2.161990 0.000000 13 H 2.530724 1.089374 0.000000 14 H 2.490038 1.088786 1.759468 0.000000 15 H 3.071623 1.089466 1.758866 1.764468 0.000000 16 O 4.105132 4.083721 3.799640 5.151363 4.124767 17 O 4.259764 3.588013 3.454791 4.670658 3.279258 18 H 4.402108 4.705096 4.985101 5.675429 4.561848 19 O 2.774075 3.650323 4.130089 4.433433 3.836752 20 O 4.057728 4.803953 5.123532 5.697799 4.852116 16 17 18 19 20 16 O 0.000000 17 O 1.395045 0.000000 18 H 2.442221 2.533926 0.000000 19 O 3.078767 3.246201 1.899526 0.000000 20 O 2.831725 3.214869 0.969020 1.418680 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261659 -0.229000 1.834911 2 1 0 0.649996 0.281932 2.578254 3 1 0 1.727109 -1.089918 2.312442 4 1 0 2.034980 0.449704 1.486334 5 6 0 0.387368 -0.687516 0.692915 6 1 0 -0.393331 -1.368377 1.045759 7 6 0 -0.364414 0.416049 -0.097938 8 1 0 -0.290573 -0.395123 -1.140150 9 6 0 -1.775901 0.743561 0.319455 10 1 0 -2.067614 1.667108 -0.180381 11 1 0 -1.781883 0.956306 1.393497 12 6 0 -2.779457 -0.359819 -0.001804 13 1 0 -2.543081 -1.290652 0.512405 14 1 0 -3.779180 -0.055960 0.304268 15 1 0 -2.799690 -0.568799 -1.070847 16 8 0 1.172429 -1.350636 -0.280471 17 8 0 0.335237 -1.476759 -1.389233 18 1 0 1.549967 0.745339 -1.475793 19 8 0 0.283401 1.596285 -0.344467 20 8 0 1.623653 1.402208 -0.767208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8334821 1.3317648 1.1771878 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 520.0869658985 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 = 520.0743471762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.002699 -0.013731 -0.000387 Ang= 1.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -497.812115070 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000015983 0.000007786 -0.000035038 2 1 -0.000009549 0.000010386 -0.000003469 3 1 -0.000009341 -0.000003036 0.000011248 4 1 0.000005369 0.000000398 -0.000023868 5 6 0.000015997 0.000088448 0.000082981 6 1 0.000039683 0.000002351 0.000028710 7 6 0.000012849 -0.000078575 -0.000150424 8 1 -0.000085165 -0.000004092 0.000128550 9 6 0.000033483 -0.000011014 -0.000001567 10 1 0.000049875 0.000013445 0.000001654 11 1 -0.000044857 -0.000047145 0.000047275 12 6 0.000042195 0.000028388 -0.000044269 13 1 -0.000029124 -0.000010272 -0.000085919 14 1 0.000014312 -0.000005387 0.000069795 15 1 -0.000049644 0.000038918 0.000009612 16 8 -0.000069423 -0.000096973 -0.000032940 17 8 0.000163992 0.000018210 0.000029462 18 1 -0.000030217 0.000088937 -0.000143133 19 8 -0.000049027 0.000098895 -0.000070225 20 8 -0.000017392 -0.000139666 0.000181566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181566 RMS 0.000064259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289326 RMS 0.000051045 Search for a saddle point. Step number 30 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 3 4 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08601 0.00087 0.00149 0.00259 0.00480 Eigenvalues --- 0.00714 0.01360 0.01900 0.02576 0.03232 Eigenvalues --- 0.03413 0.03678 0.03798 0.04364 0.04457 Eigenvalues --- 0.04478 0.04559 0.04966 0.06090 0.07101 Eigenvalues --- 0.07198 0.09180 0.10644 0.11296 0.12079 Eigenvalues --- 0.12292 0.13238 0.14379 0.15107 0.15471 Eigenvalues --- 0.16044 0.17102 0.18616 0.19899 0.20957 Eigenvalues --- 0.23646 0.25545 0.27213 0.27700 0.29444 Eigenvalues --- 0.30132 0.30705 0.31862 0.32647 0.32862 Eigenvalues --- 0.32968 0.33023 0.33121 0.33306 0.33509 Eigenvalues --- 0.33765 0.34493 0.44592 0.46587 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73694 0.58724 0.13771 -0.11846 -0.10658 A19 R6 A33 D48 D27 1 0.08418 -0.06663 0.06439 -0.06039 0.05886 RFO step: Lambda0=2.400684400D-07 Lambda=-9.34663846D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05358707 RMS(Int)= 0.00169283 Iteration 2 RMS(Cart)= 0.00191752 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 0.00001 0.00000 0.00006 0.00006 2.05955 R2 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R3 2.05292 0.00001 0.00000 -0.00027 -0.00027 2.05264 R4 2.85266 -0.00003 0.00000 0.00004 0.00004 2.85270 R5 2.06799 -0.00002 0.00000 0.00100 0.00100 2.06899 R6 2.93272 0.00001 0.00000 0.00014 0.00013 2.93285 R7 2.67483 0.00000 0.00000 -0.00152 -0.00152 2.67332 R8 2.49963 -0.00005 0.00000 0.00372 0.00373 2.50335 R9 2.84953 -0.00002 0.00000 0.00006 0.00006 2.84959 R10 2.58651 0.00000 0.00000 0.00152 0.00152 2.58802 R11 2.40791 0.00010 0.00000 -0.00771 -0.00771 2.40021 R12 2.05960 0.00000 0.00000 -0.00023 -0.00023 2.05938 R13 2.06911 0.00004 0.00000 0.00012 0.00012 2.06923 R14 2.88317 -0.00001 0.00000 -0.00009 -0.00009 2.88307 R15 2.05862 -0.00004 0.00000 0.00010 0.00010 2.05872 R16 2.05751 0.00001 0.00000 0.00011 0.00011 2.05761 R17 2.05879 -0.00002 0.00000 -0.00013 -0.00013 2.05866 R18 2.63625 -0.00008 0.00000 -0.00205 -0.00205 2.63421 R19 1.83118 0.00005 0.00000 -0.00029 -0.00029 1.83090 R20 2.68092 -0.00005 0.00000 -0.00049 -0.00049 2.68042 A1 1.88749 0.00000 0.00000 -0.00007 -0.00007 1.88741 A2 1.90232 0.00001 0.00000 0.00034 0.00034 1.90266 A3 1.91063 -0.00001 0.00000 0.00057 0.00057 1.91120 A4 1.90749 0.00001 0.00000 -0.00008 -0.00008 1.90740 A5 1.91682 0.00001 0.00000 -0.00008 -0.00008 1.91674 A6 1.93832 -0.00003 0.00000 -0.00066 -0.00066 1.93766 A7 1.93718 0.00002 0.00000 -0.00120 -0.00120 1.93597 A8 2.03766 -0.00005 0.00000 0.00024 0.00026 2.03791 A9 1.91910 0.00000 0.00000 -0.00043 -0.00043 1.91867 A10 1.83500 0.00002 0.00000 -0.00334 -0.00335 1.83165 A11 1.90279 -0.00001 0.00000 0.00157 0.00158 1.90437 A12 1.82489 0.00004 0.00000 0.00345 0.00343 1.82832 A13 1.50916 -0.00001 0.00000 -0.00143 -0.00145 1.50771 A14 2.05650 0.00003 0.00000 -0.00709 -0.00708 2.04942 A15 2.06653 -0.00003 0.00000 0.00205 0.00205 2.06859 A16 1.98619 0.00003 0.00000 0.00094 0.00092 1.98711 A17 1.93956 0.00003 0.00000 0.00315 0.00316 1.94272 A18 1.88137 -0.00004 0.00000 0.00242 0.00241 1.88378 A19 2.34900 -0.00003 0.00000 0.00257 0.00254 2.35155 A20 1.88351 -0.00003 0.00000 0.00352 0.00352 1.88703 A21 1.89530 -0.00005 0.00000 -0.00073 -0.00073 1.89457 A22 1.98269 0.00014 0.00000 -0.00329 -0.00329 1.97940 A23 1.85850 0.00003 0.00000 0.00147 0.00147 1.85998 A24 1.91792 -0.00007 0.00000 0.00039 0.00040 1.91832 A25 1.92141 -0.00002 0.00000 -0.00100 -0.00101 1.92040 A26 1.95609 0.00010 0.00000 -0.00058 -0.00058 1.95551 A27 1.92084 -0.00006 0.00000 0.00122 0.00122 1.92206 A28 1.93644 0.00000 0.00000 -0.00174 -0.00174 1.93470 A29 1.88074 -0.00002 0.00000 0.00187 0.00187 1.88261 A30 1.87895 -0.00004 0.00000 -0.00117 -0.00117 1.87778 A31 1.88843 0.00001 0.00000 0.00049 0.00049 1.88892 A32 1.82975 -0.00001 0.00000 0.00089 0.00089 1.83064 A33 1.63347 0.00003 0.00000 0.00150 0.00149 1.63495 A34 1.96367 -0.00012 0.00000 -0.00760 -0.00760 1.95607 A35 1.81192 -0.00001 0.00000 -0.00540 -0.00540 1.80652 D1 -1.03677 -0.00001 0.00000 -0.00309 -0.00308 -1.03985 D2 1.06529 -0.00001 0.00000 -0.00836 -0.00836 1.05693 D3 3.13959 -0.00001 0.00000 -0.00399 -0.00400 3.13559 D4 1.03308 -0.00001 0.00000 -0.00288 -0.00288 1.03020 D5 3.13514 -0.00001 0.00000 -0.00816 -0.00815 3.12699 D6 -1.07375 0.00000 0.00000 -0.00378 -0.00379 -1.07754 D7 -3.13817 0.00000 0.00000 -0.00346 -0.00346 3.14155 D8 -1.03611 -0.00001 0.00000 -0.00874 -0.00874 -1.04484 D9 1.03819 0.00000 0.00000 -0.00437 -0.00437 1.03382 D10 2.63127 -0.00002 0.00000 -0.00807 -0.00807 2.62320 D11 -1.64259 0.00001 0.00000 -0.00906 -0.00905 -1.65164 D12 0.67370 -0.00005 0.00000 -0.01120 -0.01120 0.66251 D13 -1.49643 -0.00002 0.00000 -0.01208 -0.01207 -1.50850 D14 0.51290 0.00001 0.00000 -0.01307 -0.01306 0.49984 D15 2.82920 -0.00005 0.00000 -0.01521 -0.01520 2.81399 D16 0.50683 -0.00001 0.00000 -0.01027 -0.01026 0.49657 D17 2.51616 0.00002 0.00000 -0.01126 -0.01125 2.50490 D18 -1.45073 -0.00004 0.00000 -0.01340 -0.01340 -1.46413 D19 -2.93288 0.00006 0.00000 0.00668 0.00669 -2.92619 D20 1.22288 0.00005 0.00000 0.00743 0.00744 1.23032 D21 -0.73223 0.00002 0.00000 0.00893 0.00895 -0.72328 D22 -0.18510 0.00000 0.00000 0.01208 0.01209 -0.17301 D23 -2.26109 -0.00003 0.00000 0.02044 0.02044 -2.24064 D24 1.89444 -0.00003 0.00000 0.01418 0.01418 1.90862 D25 2.92782 -0.00009 0.00000 -0.07607 -0.07606 2.85176 D26 0.91983 -0.00008 0.00000 -0.07926 -0.07926 0.84057 D27 -1.22429 -0.00011 0.00000 -0.07519 -0.07519 -1.29948 D28 -1.62722 -0.00006 0.00000 -0.08104 -0.08105 -1.70828 D29 2.64797 -0.00006 0.00000 -0.08424 -0.08425 2.56372 D30 0.50385 -0.00009 0.00000 -0.08017 -0.08018 0.42367 D31 0.53232 -0.00003 0.00000 -0.07455 -0.07454 0.45778 D32 -1.47567 -0.00002 0.00000 -0.07774 -0.07774 -1.55341 D33 2.66339 -0.00005 0.00000 -0.07367 -0.07367 2.58972 D34 0.76681 0.00005 0.00000 0.00437 0.00437 0.77118 D35 -0.93829 0.00005 0.00000 0.00329 0.00330 -0.93499 D36 -3.12585 0.00002 0.00000 -0.00169 -0.00170 -3.12755 D37 -0.22954 0.00001 0.00000 -0.00738 -0.00739 -0.23692 D38 1.06894 -0.00003 0.00000 -0.05242 -0.05241 1.01653 D39 -3.12164 -0.00003 0.00000 -0.04960 -0.04960 3.11194 D40 -1.03209 -0.00005 0.00000 -0.04932 -0.04932 -1.08141 D41 -3.10236 -0.00002 0.00000 -0.04985 -0.04985 3.13098 D42 -1.00976 -0.00003 0.00000 -0.04704 -0.04703 -1.05679 D43 1.07979 -0.00005 0.00000 -0.04675 -0.04675 1.03304 D44 -1.06076 -0.00004 0.00000 -0.04841 -0.04841 -1.10917 D45 1.03185 -0.00004 0.00000 -0.04560 -0.04560 0.98624 D46 3.12139 -0.00006 0.00000 -0.04531 -0.04531 3.07608 D47 0.55383 -0.00002 0.00000 -0.00278 -0.00279 0.55104 D48 0.86744 0.00029 0.00000 0.10129 0.10129 0.96873 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.268203 0.001800 NO RMS Displacement 0.053491 0.001200 NO Predicted change in Energy=-5.077498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281037 -0.190615 1.848583 2 1 0 0.671056 0.330166 2.586499 3 1 0 1.760051 -1.035932 2.340357 4 1 0 2.043779 0.487916 1.477537 5 6 0 0.401572 -0.683282 0.724899 6 1 0 -0.366565 -1.367044 1.100612 7 6 0 -0.378110 0.393528 -0.075890 8 1 0 -0.292043 -0.432209 -1.108183 9 6 0 -1.793447 0.688453 0.352728 10 1 0 -2.090503 1.638959 -0.089885 11 1 0 -1.805972 0.831990 1.438195 12 6 0 -2.785820 -0.401122 -0.041797 13 1 0 -2.515240 -1.370807 0.374552 14 1 0 -3.781880 -0.149026 0.318604 15 1 0 -2.832577 -0.509324 -1.124799 16 8 0 1.185805 -1.354235 -0.242601 17 8 0 0.343999 -1.506192 -1.343240 18 1 0 1.495667 0.814596 -1.531395 19 8 0 0.239759 1.586825 -0.340226 20 8 0 1.579413 1.409474 -0.771255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089867 0.000000 3 H 1.088970 1.764290 0.000000 4 H 1.086211 1.771737 1.773999 0.000000 5 C 1.509584 2.136645 2.139984 2.152908 0.000000 6 H 2.158249 2.482950 2.483767 3.064753 1.094863 7 C 2.607219 2.862356 3.528929 2.878818 1.551995 8 H 3.357888 3.893514 4.058078 3.603976 1.975938 9 C 3.530269 3.345427 4.421710 4.003713 2.615010 10 H 4.297939 4.062287 5.280897 4.568807 3.502444 11 H 3.277769 2.775986 4.125476 3.865297 2.770937 12 C 4.489675 4.403716 5.171323 5.140408 3.290427 13 H 4.239970 4.235387 4.717483 5.045402 3.017156 14 H 5.289206 5.020121 5.965491 5.973871 4.236954 15 H 5.085705 5.172419 5.777270 5.616537 3.729794 16 O 2.395023 3.332564 2.665099 2.662427 1.414658 17 O 3.577222 4.349945 3.974322 3.850000 2.226588 18 H 3.532813 4.227495 4.299397 3.075844 2.920881 19 O 3.005734 3.214176 4.046686 2.786818 2.512780 20 O 3.084293 3.642051 3.961662 2.474261 2.829385 6 7 8 9 10 6 H 0.000000 7 C 2.117523 0.000000 8 H 2.399635 1.324718 0.000000 9 C 2.611588 1.507937 2.375786 0.000000 10 H 3.664055 2.117447 2.925940 1.089775 0.000000 11 H 2.649831 2.126850 3.220904 1.094988 1.751337 12 C 2.844451 2.535685 2.712392 1.525656 2.155854 13 H 2.268035 2.807686 2.832327 2.182204 3.074865 14 H 3.709378 3.469242 3.780857 2.157870 2.494897 15 H 3.430649 2.817758 2.541759 2.167383 2.497367 16 O 2.052861 2.351234 1.945096 3.661002 4.440352 17 O 2.548858 2.395110 1.270134 3.501635 4.170093 18 H 3.892933 2.409738 2.220256 3.792639 3.951980 19 O 3.342003 1.369523 2.224651 2.328343 2.344250 20 O 3.872954 2.312483 2.647199 3.627588 3.739681 11 12 13 14 15 11 H 0.000000 12 C 2.161260 0.000000 13 H 2.546903 1.089426 0.000000 14 H 2.473881 1.088842 1.760755 0.000000 15 H 3.069524 1.089397 1.758098 1.764767 0.000000 16 O 4.068831 4.089322 3.752184 5.142507 4.199945 17 O 4.222067 3.565207 3.338321 4.650431 3.336480 18 H 4.440675 4.693400 4.949343 5.674819 4.544424 19 O 2.813818 3.632509 4.104694 4.429539 3.801137 20 O 4.083625 4.781802 5.080258 5.688601 4.824152 16 17 18 19 20 16 O 0.000000 17 O 1.393963 0.000000 18 H 2.541817 2.597653 0.000000 19 O 3.091015 3.253254 1.895397 0.000000 20 O 2.841213 3.217845 0.968869 1.418420 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322823 -0.194184 1.808249 2 1 0 0.734525 0.335204 2.557558 3 1 0 1.800553 -1.045182 2.291399 4 1 0 2.086743 0.474008 1.421208 5 6 0 0.414753 -0.676463 0.702961 6 1 0 -0.354536 -1.349810 1.094782 7 6 0 -0.366730 0.409619 -0.083423 8 1 0 -0.312041 -0.418171 -1.116211 9 6 0 -1.769269 0.723345 0.373012 10 1 0 -2.062744 1.677203 -0.064750 11 1 0 -1.758233 0.868088 1.458335 12 6 0 -2.783393 -0.353613 -0.000273 13 1 0 -2.517161 -1.326331 0.411784 14 1 0 -3.768694 -0.088232 0.379639 15 1 0 -2.853187 -0.462251 -1.081990 16 8 0 1.170714 -1.358500 -0.279182 17 8 0 0.305177 -1.500564 -1.362600 18 1 0 1.482893 0.804864 -1.576577 19 8 0 0.261175 1.594521 -0.361515 20 8 0 1.589532 1.399341 -0.818995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8325134 1.3314609 1.1757812 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9105357768 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8978954084 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.004237 -0.009582 -0.002263 Ang= 1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812121018 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039721 -0.000021709 0.000003461 2 1 -0.000002204 0.000012280 -0.000006109 3 1 -0.000005551 -0.000009445 0.000002255 4 1 0.000026864 0.000003619 0.000004171 5 6 -0.000080205 -0.000010612 -0.000018359 6 1 -0.000045719 -0.000077068 -0.000061775 7 6 -0.000004774 0.000076723 0.000141522 8 1 0.000078038 -0.000224150 -0.000125950 9 6 0.000001020 0.000124948 0.000072792 10 1 0.000011100 0.000037313 0.000029920 11 1 -0.000019526 0.000028802 -0.000064528 12 6 -0.000098369 -0.000052765 0.000026985 13 1 0.000123020 -0.000024123 0.000074481 14 1 -0.000021497 -0.000022474 -0.000042078 15 1 -0.000002049 -0.000003426 -0.000047491 16 8 0.000178058 0.000123948 -0.000020273 17 8 -0.000265860 -0.000027045 -0.000040963 18 1 0.000098441 -0.000008883 0.000260491 19 8 0.000082279 -0.000096515 0.000098422 20 8 -0.000013344 0.000170581 -0.000286975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286975 RMS 0.000093430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445717 RMS 0.000085174 Search for a saddle point. Step number 31 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08644 0.00115 0.00187 0.00315 0.00417 Eigenvalues --- 0.00689 0.01201 0.01893 0.02551 0.03217 Eigenvalues --- 0.03416 0.03679 0.03795 0.04363 0.04456 Eigenvalues --- 0.04478 0.04559 0.04964 0.06084 0.07100 Eigenvalues --- 0.07194 0.09181 0.10641 0.11298 0.12079 Eigenvalues --- 0.12291 0.13228 0.14373 0.15092 0.15457 Eigenvalues --- 0.16042 0.17081 0.18598 0.19897 0.20967 Eigenvalues --- 0.23639 0.25547 0.27212 0.27696 0.29435 Eigenvalues --- 0.30130 0.30694 0.31860 0.32617 0.32859 Eigenvalues --- 0.32967 0.33024 0.33119 0.33303 0.33508 Eigenvalues --- 0.33767 0.34491 0.44336 0.46492 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73699 -0.58729 -0.13786 0.11336 0.10667 A19 R6 A33 D20 D27 1 -0.08470 0.06635 -0.06487 -0.05968 -0.05655 RFO step: Lambda0=7.692633925D-07 Lambda=-2.90040522D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01759615 RMS(Int)= 0.00022204 Iteration 2 RMS(Cart)= 0.00023288 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00001 0.00000 0.00001 0.00001 2.05956 R2 2.05786 0.00000 0.00000 -0.00001 -0.00001 2.05785 R3 2.05264 0.00002 0.00000 0.00016 0.00016 2.05280 R4 2.85270 -0.00001 0.00000 -0.00014 -0.00014 2.85256 R5 2.06899 0.00006 0.00000 -0.00031 -0.00031 2.06868 R6 2.93285 -0.00006 0.00000 -0.00003 -0.00004 2.93281 R7 2.67332 0.00008 0.00000 0.00069 0.00069 2.67400 R8 2.50335 0.00017 0.00000 -0.00189 -0.00189 2.50146 R9 2.84959 0.00004 0.00000 0.00018 0.00018 2.84976 R10 2.58802 0.00011 0.00000 -0.00067 -0.00067 2.58736 R11 2.40021 -0.00015 0.00000 0.00467 0.00468 2.40488 R12 2.05938 0.00002 0.00000 0.00007 0.00007 2.05945 R13 2.06923 -0.00006 0.00000 -0.00015 -0.00015 2.06907 R14 2.88307 0.00007 0.00000 0.00024 0.00024 2.88331 R15 2.05872 0.00008 0.00000 0.00009 0.00009 2.05881 R16 2.05761 0.00000 0.00000 -0.00005 -0.00005 2.05756 R17 2.05866 0.00005 0.00000 0.00011 0.00011 2.05877 R18 2.63421 0.00013 0.00000 0.00082 0.00082 2.63503 R19 1.83090 -0.00020 0.00000 -0.00007 -0.00007 1.83083 R20 2.68042 0.00007 0.00000 0.00013 0.00013 2.68056 A1 1.88741 0.00001 0.00000 0.00008 0.00008 1.88750 A2 1.90266 -0.00001 0.00000 -0.00032 -0.00032 1.90233 A3 1.91120 -0.00001 0.00000 -0.00040 -0.00040 1.91080 A4 1.90740 -0.00001 0.00000 0.00016 0.00016 1.90757 A5 1.91674 -0.00001 0.00000 0.00027 0.00027 1.91701 A6 1.93766 0.00002 0.00000 0.00020 0.00020 1.93787 A7 1.93597 0.00002 0.00000 0.00079 0.00079 1.93676 A8 2.03791 -0.00003 0.00000 -0.00026 -0.00026 2.03766 A9 1.91867 0.00002 0.00000 0.00055 0.00055 1.91922 A10 1.83165 0.00001 0.00000 0.00134 0.00133 1.83299 A11 1.90437 -0.00002 0.00000 -0.00093 -0.00093 1.90344 A12 1.82832 0.00000 0.00000 -0.00166 -0.00167 1.82665 A13 1.50771 -0.00004 0.00000 0.00041 0.00040 1.50811 A14 2.04942 0.00000 0.00000 0.00225 0.00225 2.05168 A15 2.06859 0.00006 0.00000 -0.00077 -0.00077 2.06782 A16 1.98711 -0.00004 0.00000 -0.00037 -0.00037 1.98674 A17 1.94272 0.00007 0.00000 -0.00045 -0.00045 1.94227 A18 1.88378 -0.00004 0.00000 -0.00096 -0.00096 1.88282 A19 2.35155 0.00007 0.00000 -0.00139 -0.00139 2.35016 A20 1.88703 0.00006 0.00000 -0.00099 -0.00099 1.88604 A21 1.89457 0.00010 0.00000 0.00038 0.00038 1.89495 A22 1.97940 -0.00025 0.00000 0.00027 0.00027 1.97968 A23 1.85998 -0.00006 0.00000 -0.00057 -0.00057 1.85940 A24 1.91832 0.00014 0.00000 0.00060 0.00060 1.91892 A25 1.92040 0.00003 0.00000 0.00023 0.00023 1.92062 A26 1.95551 -0.00019 0.00000 -0.00061 -0.00061 1.95489 A27 1.92206 0.00010 0.00000 0.00014 0.00014 1.92220 A28 1.93470 0.00002 0.00000 0.00056 0.00056 1.93526 A29 1.88261 0.00005 0.00000 -0.00037 -0.00037 1.88224 A30 1.87778 0.00006 0.00000 0.00047 0.00047 1.87825 A31 1.88892 -0.00004 0.00000 -0.00019 -0.00019 1.88873 A32 1.83064 -0.00004 0.00000 -0.00085 -0.00085 1.82979 A33 1.63495 -0.00005 0.00000 -0.00101 -0.00101 1.63394 A34 1.95607 0.00045 0.00000 0.00413 0.00413 1.96019 A35 1.80652 0.00012 0.00000 0.00291 0.00291 1.80943 D1 -1.03985 -0.00001 0.00000 -0.00212 -0.00212 -1.04198 D2 1.05693 0.00000 0.00000 0.00011 0.00011 1.05705 D3 3.13559 -0.00001 0.00000 -0.00183 -0.00183 3.13376 D4 1.03020 -0.00001 0.00000 -0.00210 -0.00210 1.02809 D5 3.12699 0.00000 0.00000 0.00013 0.00013 3.12712 D6 -1.07754 -0.00001 0.00000 -0.00181 -0.00181 -1.07936 D7 3.14155 -0.00001 0.00000 -0.00159 -0.00159 3.13997 D8 -1.04484 0.00000 0.00000 0.00065 0.00065 -1.04419 D9 1.03382 -0.00001 0.00000 -0.00129 -0.00130 1.03252 D10 2.62320 0.00006 0.00000 0.00515 0.00515 2.62835 D11 -1.65164 -0.00001 0.00000 0.00534 0.00534 -1.64630 D12 0.66251 -0.00001 0.00000 0.00555 0.00555 0.66806 D13 -1.50850 0.00007 0.00000 0.00704 0.00704 -1.50146 D14 0.49984 0.00001 0.00000 0.00724 0.00724 0.50708 D15 2.81399 0.00001 0.00000 0.00745 0.00745 2.82144 D16 0.49657 0.00005 0.00000 0.00586 0.00586 0.50243 D17 2.50490 -0.00002 0.00000 0.00606 0.00606 2.51096 D18 -1.46413 -0.00002 0.00000 0.00627 0.00627 -1.45786 D19 -2.92619 -0.00006 0.00000 -0.00487 -0.00487 -2.93106 D20 1.23032 -0.00008 0.00000 -0.00560 -0.00560 1.22473 D21 -0.72328 -0.00009 0.00000 -0.00593 -0.00593 -0.72921 D22 -0.17301 -0.00001 0.00000 -0.00579 -0.00579 -0.17880 D23 -2.24064 0.00002 0.00000 -0.00841 -0.00841 -2.24906 D24 1.90862 0.00005 0.00000 -0.00653 -0.00652 1.90210 D25 2.85176 0.00006 0.00000 0.02304 0.02304 2.87481 D26 0.84057 0.00005 0.00000 0.02404 0.02404 0.86461 D27 -1.29948 0.00012 0.00000 0.02328 0.02328 -1.27619 D28 -1.70828 -0.00001 0.00000 0.02452 0.02452 -1.68376 D29 2.56372 -0.00002 0.00000 0.02551 0.02551 2.58923 D30 0.42367 0.00004 0.00000 0.02476 0.02476 0.44843 D31 0.45778 0.00002 0.00000 0.02296 0.02296 0.48074 D32 -1.55341 0.00001 0.00000 0.02395 0.02395 -1.52946 D33 2.58972 0.00007 0.00000 0.02320 0.02320 2.61292 D34 0.77118 -0.00009 0.00000 -0.00297 -0.00297 0.76821 D35 -0.93499 -0.00011 0.00000 -0.00284 -0.00284 -0.93783 D36 -3.12755 -0.00007 0.00000 -0.00139 -0.00139 -3.12893 D37 -0.23692 -0.00004 0.00000 0.00266 0.00265 -0.23427 D38 1.01653 -0.00002 0.00000 0.01233 0.01233 1.02886 D39 3.11194 -0.00001 0.00000 0.01155 0.01155 3.12349 D40 -1.08141 0.00002 0.00000 0.01177 0.01177 -1.06964 D41 3.13098 -0.00002 0.00000 0.01169 0.01169 -3.14052 D42 -1.05679 -0.00001 0.00000 0.01091 0.01091 -1.04589 D43 1.03304 0.00002 0.00000 0.01112 0.01112 1.04416 D44 -1.10917 0.00001 0.00000 0.01148 0.01148 -1.09769 D45 0.98624 0.00001 0.00000 0.01070 0.01070 0.99695 D46 3.07608 0.00004 0.00000 0.01091 0.01091 3.08699 D47 0.55104 0.00005 0.00000 0.00259 0.00258 0.55362 D48 0.96873 -0.00032 0.00000 -0.04999 -0.04999 0.91874 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.080173 0.001800 NO RMS Displacement 0.017640 0.001200 NO Predicted change in Energy=-1.425695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273884 -0.196866 1.845627 2 1 0 0.659429 0.316904 2.584750 3 1 0 1.752974 -1.044616 2.333110 4 1 0 2.036376 0.486631 1.483025 5 6 0 0.400072 -0.682971 0.714796 6 1 0 -0.366863 -1.372907 1.081078 7 6 0 -0.378534 0.398399 -0.080841 8 1 0 -0.292884 -0.421162 -1.116800 9 6 0 -1.794130 0.694601 0.346370 10 1 0 -2.095546 1.636075 -0.112400 11 1 0 -1.804730 0.858013 1.428962 12 6 0 -2.783055 -0.406003 -0.026069 13 1 0 -2.513471 -1.364122 0.416978 14 1 0 -3.781425 -0.146413 0.322339 15 1 0 -2.823960 -0.542083 -1.106219 16 8 0 1.189575 -1.343057 -0.256419 17 8 0 0.348356 -1.493563 -1.358255 18 1 0 1.510225 0.792887 -1.501248 19 8 0 0.241115 1.591790 -0.338680 20 8 0 1.582573 1.420582 -0.766808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.088966 1.764342 0.000000 4 H 1.086297 1.771606 1.774169 0.000000 5 C 1.509511 2.136292 2.140110 2.153053 0.000000 6 H 2.158624 2.483901 2.483760 3.065126 1.094697 7 C 2.606934 2.861710 3.528850 2.878412 1.551975 8 H 3.358726 3.892700 4.059077 3.606748 1.975721 9 C 3.529191 3.342595 4.421985 4.001001 2.616861 10 H 4.306576 4.074888 5.289398 4.575957 3.505757 11 H 3.280890 2.775017 4.134578 3.859396 2.783130 12 C 4.472777 4.380601 5.152583 5.128457 3.279922 13 H 4.212788 4.194326 4.687877 5.026216 3.006891 14 H 5.280066 5.005431 5.956470 5.966133 4.234009 15 H 5.062104 5.147340 5.747160 5.602259 3.705446 16 O 2.395716 3.332981 2.666860 2.662798 1.415022 17 O 3.578112 4.349925 3.975007 3.852720 2.226494 18 H 3.498148 4.200690 4.258831 3.045737 2.884692 19 O 3.006176 3.216638 4.046580 2.786206 2.511894 20 O 3.088080 3.647360 3.964306 2.477892 2.831677 6 7 8 9 10 6 H 0.000000 7 C 2.118423 0.000000 8 H 2.396238 1.323717 0.000000 9 C 2.617532 1.508030 2.374770 0.000000 10 H 3.669701 2.116829 2.913870 1.089814 0.000000 11 H 2.676843 2.127154 3.225348 1.094907 1.750929 12 C 2.828191 2.536096 2.718616 1.525783 2.156434 13 H 2.247005 2.812873 2.858785 2.181921 3.075075 14 H 3.706644 3.469732 3.783719 2.158061 2.491676 15 H 3.392914 2.813541 2.533985 2.167938 2.502527 16 O 2.052385 2.349993 1.946235 3.663045 4.437115 17 O 2.544885 2.395762 1.272608 3.504861 4.161664 18 H 3.857788 2.395953 2.207469 3.787098 3.954928 19 O 3.342869 1.369170 2.223197 2.327329 2.348009 20 O 3.875378 2.315459 2.651764 3.628820 3.742091 11 12 13 14 15 11 H 0.000000 12 C 2.161475 0.000000 13 H 2.542500 1.089476 0.000000 14 H 2.478066 1.088815 1.760534 0.000000 15 H 3.070219 1.089456 1.758488 1.764673 0.000000 16 O 4.080574 4.088144 3.763835 5.145655 4.179975 17 O 4.234887 3.572568 3.370202 4.657714 3.321510 18 H 4.424850 4.695290 4.952010 5.675325 4.552291 19 O 2.801512 3.637926 4.110495 4.431605 3.812770 20 O 4.075747 4.789970 5.092494 5.693346 4.835782 16 17 18 19 20 16 O 0.000000 17 O 1.394398 0.000000 18 H 2.492925 2.568703 0.000000 19 O 3.085396 3.251221 1.897486 0.000000 20 O 2.837718 3.219524 0.968833 1.418491 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300982 -0.201763 1.818483 2 1 0 0.703984 0.324535 2.563078 3 1 0 1.772976 -1.054881 2.303518 4 1 0 2.069350 0.468280 1.443390 5 6 0 0.405485 -0.678800 0.700832 6 1 0 -0.367378 -1.355197 1.079688 7 6 0 -0.366235 0.411318 -0.089559 8 1 0 -0.306442 -0.413701 -1.122998 9 6 0 -1.771539 0.731290 0.354169 10 1 0 -2.064075 1.675467 -0.104794 11 1 0 -1.765899 0.899264 1.436099 12 6 0 -2.782076 -0.355278 -0.001080 13 1 0 -2.521823 -1.315666 0.442633 14 1 0 -3.771804 -0.078738 0.358756 15 1 0 -2.838755 -0.495111 -1.080037 16 8 0 1.172286 -1.355071 -0.277412 17 8 0 0.314955 -1.496942 -1.367917 18 1 0 1.510299 0.770517 -1.535306 19 8 0 0.268565 1.593843 -0.360281 20 8 0 1.601677 1.400000 -0.804527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8327332 1.3316061 1.1761689 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9769511604 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9643149627 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000336 0.003350 0.000765 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812144299 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002589 -0.000000014 -0.000001659 2 1 0.000004321 0.000001186 -0.000002957 3 1 -0.000001361 -0.000002206 0.000000160 4 1 0.000000374 -0.000023266 0.000027768 5 6 -0.000005964 0.000016621 0.000009368 6 1 0.000010250 -0.000001996 0.000001102 7 6 -0.000000384 0.000000068 -0.000025252 8 1 -0.000001978 0.000013642 0.000000645 9 6 0.000003183 -0.000014697 0.000002095 10 1 0.000000498 -0.000003584 -0.000001130 11 1 -0.000000455 -0.000003013 0.000009136 12 6 0.000010413 0.000005532 0.000002062 13 1 -0.000007104 -0.000003646 -0.000013732 14 1 0.000002304 0.000001476 0.000006059 15 1 -0.000002304 0.000004796 0.000001566 16 8 0.000014357 0.000100349 -0.000020639 17 8 -0.000007158 -0.000009673 -0.000016937 18 1 -0.000038902 -0.000184659 0.000041838 19 8 -0.000008694 -0.000011298 0.000008841 20 8 0.000026016 0.000114382 -0.000028334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184659 RMS 0.000033378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296034 RMS 0.000049228 Search for a saddle point. Step number 32 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08663 0.00073 0.00210 0.00326 0.00418 Eigenvalues --- 0.00809 0.01238 0.01881 0.02550 0.03216 Eigenvalues --- 0.03418 0.03667 0.03796 0.04364 0.04456 Eigenvalues --- 0.04477 0.04560 0.04962 0.06090 0.07100 Eigenvalues --- 0.07193 0.09177 0.10659 0.11301 0.12079 Eigenvalues --- 0.12292 0.13230 0.14378 0.15091 0.15461 Eigenvalues --- 0.16043 0.17084 0.18606 0.19902 0.20963 Eigenvalues --- 0.23651 0.25557 0.27212 0.27691 0.29436 Eigenvalues --- 0.30141 0.30688 0.31861 0.32651 0.32866 Eigenvalues --- 0.32971 0.33023 0.33122 0.33309 0.33510 Eigenvalues --- 0.33767 0.34488 0.44509 0.46542 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73711 -0.58715 -0.13815 0.11457 0.10652 A19 R6 A33 D20 D27 1 -0.08472 0.06648 -0.06522 -0.06030 -0.05818 RFO step: Lambda0=4.159478276D-09 Lambda=-4.54994909D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03698312 RMS(Int)= 0.00188717 Iteration 2 RMS(Cart)= 0.00182627 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00002363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00000 0.00000 -0.00012 -0.00012 2.05944 R2 2.05785 0.00000 0.00000 0.00001 0.00001 2.05786 R3 2.05280 -0.00002 0.00000 0.00017 0.00017 2.05298 R4 2.85256 0.00001 0.00000 -0.00003 -0.00003 2.85253 R5 2.06868 -0.00001 0.00000 -0.00078 -0.00078 2.06789 R6 2.93281 -0.00001 0.00000 -0.00029 -0.00031 2.93250 R7 2.67400 0.00000 0.00000 0.00139 0.00141 2.67542 R8 2.50146 -0.00002 0.00000 -0.00597 -0.00599 2.49547 R9 2.84976 -0.00001 0.00000 -0.00057 -0.00057 2.84919 R10 2.58736 -0.00008 0.00000 -0.00329 -0.00329 2.58406 R11 2.40488 -0.00003 0.00000 0.00953 0.00953 2.41441 R12 2.05945 0.00000 0.00000 -0.00002 -0.00002 2.05943 R13 2.06907 0.00001 0.00000 0.00005 0.00005 2.06912 R14 2.88331 -0.00001 0.00000 -0.00023 -0.00023 2.88308 R15 2.05881 0.00000 0.00000 -0.00018 -0.00018 2.05863 R16 2.05756 0.00000 0.00000 -0.00003 -0.00003 2.05753 R17 2.05877 0.00000 0.00000 -0.00003 -0.00003 2.05875 R18 2.63503 0.00001 0.00000 0.00342 0.00344 2.63847 R19 1.83083 0.00009 0.00000 0.00203 0.00203 1.83285 R20 2.68056 -0.00001 0.00000 0.00105 0.00105 2.68160 A1 1.88750 0.00000 0.00000 -0.00001 -0.00001 1.88748 A2 1.90233 -0.00001 0.00000 -0.00018 -0.00018 1.90216 A3 1.91080 0.00000 0.00000 -0.00031 -0.00031 1.91049 A4 1.90757 -0.00001 0.00000 -0.00020 -0.00020 1.90737 A5 1.91701 -0.00001 0.00000 -0.00022 -0.00022 1.91679 A6 1.93787 0.00004 0.00000 0.00090 0.00090 1.93876 A7 1.93676 -0.00004 0.00000 0.00137 0.00136 1.93812 A8 2.03766 0.00007 0.00000 -0.00014 -0.00010 2.03756 A9 1.91922 -0.00001 0.00000 -0.00060 -0.00059 1.91863 A10 1.83299 0.00000 0.00000 0.00311 0.00309 1.83608 A11 1.90344 0.00003 0.00000 -0.00004 -0.00001 1.90343 A12 1.82665 -0.00005 0.00000 -0.00384 -0.00390 1.82276 A13 1.50811 0.00003 0.00000 0.00161 0.00152 1.50964 A14 2.05168 -0.00001 0.00000 0.00349 0.00352 2.05519 A15 2.06782 -0.00004 0.00000 -0.00241 -0.00241 2.06541 A16 1.98674 -0.00001 0.00000 0.00419 0.00420 1.99094 A17 1.94227 -0.00007 0.00000 -0.00876 -0.00872 1.93355 A18 1.88282 0.00007 0.00000 0.00115 0.00114 1.88395 A19 2.35016 0.00000 0.00000 -0.00222 -0.00236 2.34780 A20 1.88604 0.00000 0.00000 -0.00185 -0.00185 1.88419 A21 1.89495 -0.00001 0.00000 0.00021 0.00021 1.89516 A22 1.97968 0.00000 0.00000 0.00200 0.00200 1.98168 A23 1.85940 0.00000 0.00000 -0.00011 -0.00010 1.85930 A24 1.91892 -0.00001 0.00000 -0.00128 -0.00128 1.91764 A25 1.92062 0.00001 0.00000 0.00088 0.00087 1.92150 A26 1.95489 0.00002 0.00000 0.00171 0.00170 1.95660 A27 1.92220 -0.00001 0.00000 -0.00133 -0.00132 1.92088 A28 1.93526 -0.00001 0.00000 0.00066 0.00066 1.93592 A29 1.88224 0.00000 0.00000 -0.00148 -0.00148 1.88076 A30 1.87825 -0.00001 0.00000 0.00073 0.00073 1.87898 A31 1.88873 0.00000 0.00000 -0.00037 -0.00037 1.88836 A32 1.82979 0.00003 0.00000 0.00082 0.00081 1.83060 A33 1.63394 -0.00003 0.00000 -0.00042 -0.00050 1.63344 A34 1.96019 -0.00030 0.00000 0.00726 0.00726 1.96746 A35 1.80943 -0.00009 0.00000 0.00648 0.00648 1.81591 D1 -1.04198 0.00000 0.00000 0.00774 0.00774 -1.03423 D2 1.05705 0.00002 0.00000 0.01291 0.01292 1.06997 D3 3.13376 -0.00001 0.00000 0.00728 0.00727 3.14102 D4 1.02809 -0.00001 0.00000 0.00740 0.00741 1.03550 D5 3.12712 0.00001 0.00000 0.01257 0.01259 3.13970 D6 -1.07936 -0.00001 0.00000 0.00695 0.00693 -1.07243 D7 3.13997 -0.00001 0.00000 0.00759 0.00760 -3.13562 D8 -1.04419 0.00001 0.00000 0.01277 0.01278 -1.03141 D9 1.03252 -0.00002 0.00000 0.00714 0.00712 1.03964 D10 2.62835 -0.00001 0.00000 0.01237 0.01238 2.64073 D11 -1.64630 0.00000 0.00000 0.01864 0.01865 -1.62765 D12 0.66806 0.00006 0.00000 0.02189 0.02190 0.68997 D13 -1.50146 -0.00001 0.00000 0.01648 0.01650 -1.48495 D14 0.50708 0.00000 0.00000 0.02276 0.02277 0.52985 D15 2.82144 0.00005 0.00000 0.02601 0.02603 2.84747 D16 0.50243 0.00000 0.00000 0.01612 0.01614 0.51856 D17 2.51096 0.00001 0.00000 0.02240 0.02240 2.53336 D18 -1.45786 0.00006 0.00000 0.02565 0.02566 -1.43220 D19 -2.93106 -0.00005 0.00000 -0.00297 -0.00294 -2.93400 D20 1.22473 -0.00002 0.00000 -0.00427 -0.00424 1.22049 D21 -0.72921 0.00000 0.00000 -0.00596 -0.00589 -0.73510 D22 -0.17880 0.00000 0.00000 -0.03064 -0.03062 -0.20942 D23 -2.24906 -0.00001 0.00000 -0.03596 -0.03596 -2.28501 D24 1.90210 -0.00005 0.00000 -0.03387 -0.03386 1.86824 D25 2.87481 -0.00001 0.00000 0.03078 0.03080 2.90561 D26 0.86461 -0.00002 0.00000 0.03177 0.03179 0.89640 D27 -1.27619 -0.00002 0.00000 0.02914 0.02916 -1.24704 D28 -1.68376 0.00002 0.00000 0.03712 0.03710 -1.64666 D29 2.58923 0.00002 0.00000 0.03811 0.03809 2.62732 D30 0.44843 0.00001 0.00000 0.03548 0.03545 0.48388 D31 0.48074 -0.00002 0.00000 0.02957 0.02957 0.51031 D32 -1.52946 -0.00002 0.00000 0.03055 0.03056 -1.49890 D33 2.61292 -0.00003 0.00000 0.02792 0.02792 2.64085 D34 0.76821 -0.00005 0.00000 -0.00158 -0.00160 0.76660 D35 -0.93783 -0.00003 0.00000 0.00282 0.00285 -0.93499 D36 -3.12893 -0.00003 0.00000 0.00260 0.00260 -3.12634 D37 -0.23427 0.00000 0.00000 0.02862 0.02860 -0.20567 D38 1.02886 -0.00001 0.00000 0.03244 0.03244 1.06130 D39 3.12349 0.00000 0.00000 0.03080 0.03080 -3.12890 D40 -1.06964 -0.00001 0.00000 0.02990 0.02990 -1.03975 D41 -3.14052 -0.00001 0.00000 0.03050 0.03050 -3.11002 D42 -1.04589 0.00000 0.00000 0.02885 0.02885 -1.01703 D43 1.04416 -0.00001 0.00000 0.02795 0.02795 1.07211 D44 -1.09769 -0.00001 0.00000 0.03013 0.03013 -1.06756 D45 0.99695 0.00000 0.00000 0.02848 0.02848 1.02542 D46 3.08699 -0.00001 0.00000 0.02758 0.02758 3.11457 D47 0.55362 0.00002 0.00000 -0.00746 -0.00749 0.54613 D48 0.91874 -0.00029 0.00000 -0.15361 -0.15361 0.76513 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.161726 0.001800 NO RMS Displacement 0.037148 0.001200 NO Predicted change in Energy=-2.389159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259611 -0.203326 1.841179 2 1 0 0.631646 0.281204 2.588554 3 1 0 1.752500 -1.052836 2.311556 4 1 0 2.010803 0.503007 1.499059 5 6 0 0.400636 -0.680068 0.695120 6 1 0 -0.359642 -1.386855 1.041360 7 6 0 -0.381236 0.406071 -0.090437 8 1 0 -0.293831 -0.400130 -1.132669 9 6 0 -1.795223 0.703009 0.340505 10 1 0 -2.104664 1.631414 -0.139063 11 1 0 -1.798757 0.893139 1.418797 12 6 0 -2.782104 -0.409931 0.001272 13 1 0 -2.524120 -1.349287 0.488918 14 1 0 -3.783945 -0.132046 0.324655 15 1 0 -2.809417 -0.591652 -1.072561 16 8 0 1.207191 -1.310888 -0.282603 17 8 0 0.375115 -1.456762 -1.394264 18 1 0 1.533645 0.707305 -1.421144 19 8 0 0.240543 1.597100 -0.344793 20 8 0 1.581228 1.433647 -0.780146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089806 0.000000 3 H 1.088972 1.764286 0.000000 4 H 1.086390 1.771516 1.774125 0.000000 5 C 1.509495 2.136002 2.139944 2.153746 0.000000 6 H 2.159267 2.481710 2.487189 3.065955 1.094283 7 C 2.606700 2.866795 3.528570 2.873630 1.551812 8 H 3.360906 3.894641 4.059086 3.612892 1.975212 9 C 3.522141 3.334868 4.422033 3.983477 2.619246 10 H 4.313464 4.092720 5.299853 4.570975 3.509321 11 H 3.276317 2.765801 4.146717 3.830325 2.799289 12 C 4.445605 4.338823 5.129656 5.103801 3.268674 13 H 4.178332 4.126238 4.658258 5.001691 3.007420 14 H 5.267103 4.979303 5.953809 5.946564 4.236542 15 H 5.019728 5.099663 5.698774 5.571897 3.665645 16 O 2.395808 3.333100 2.663384 2.666520 1.415771 17 O 3.580717 4.353065 3.974097 3.858431 2.229222 18 H 3.398102 4.131930 4.132680 2.965974 2.772559 19 O 3.009736 3.238683 4.045289 2.780405 2.508494 20 O 3.107163 3.684830 3.971216 2.499080 2.835136 6 7 8 9 10 6 H 0.000000 7 C 2.120381 0.000000 8 H 2.388380 1.320548 0.000000 9 C 2.630518 1.507728 2.375150 0.000000 10 H 3.680822 2.115191 2.897161 1.089805 0.000000 11 H 2.722477 2.127061 3.232233 1.094933 1.750873 12 C 2.811492 2.537407 2.734487 1.525663 2.155390 13 H 2.234182 2.829998 2.916271 2.182942 3.074880 14 H 3.716727 3.469913 3.791643 2.156984 2.478873 15 H 3.332028 2.802871 2.523583 2.168292 2.511995 16 O 2.052710 2.346908 1.950681 3.668588 4.432395 17 O 2.544999 2.396285 1.277652 3.519148 4.154717 18 H 3.746194 2.351232 2.156223 3.766270 3.966737 19 O 3.344493 1.367427 2.212517 2.326666 2.354463 20 O 3.878156 2.320103 2.646291 3.631820 3.746451 11 12 13 14 15 11 H 0.000000 12 C 2.162022 0.000000 13 H 2.533635 1.089378 0.000000 14 H 2.487795 1.088798 1.759494 0.000000 15 H 3.071304 1.089443 1.758869 1.764413 0.000000 16 O 4.097343 4.099608 3.810433 5.164287 4.156257 17 O 4.261581 3.607133 3.458828 4.691198 3.315593 18 H 4.382317 4.679441 4.933900 5.659424 4.546536 19 O 2.786495 3.644767 4.125486 4.431095 3.823943 20 O 4.068390 4.800839 5.119485 5.697109 4.844080 16 17 18 19 20 16 O 0.000000 17 O 1.396216 0.000000 18 H 2.340075 2.454812 0.000000 19 O 3.065073 3.231962 1.903255 0.000000 20 O 2.814236 3.191601 0.969905 1.419044 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249160 -0.218668 1.846539 2 1 0 0.622684 0.274835 2.589278 3 1 0 1.728035 -1.073858 2.321080 4 1 0 2.011569 0.477515 1.508449 5 6 0 0.391518 -0.685756 0.695516 6 1 0 -0.380008 -1.382272 1.037668 7 6 0 -0.371235 0.409366 -0.096340 8 1 0 -0.287504 -0.399197 -1.137043 9 6 0 -1.784030 0.725006 0.325118 10 1 0 -2.078401 1.656714 -0.157522 11 1 0 -1.792059 0.916516 1.403143 12 6 0 -2.782948 -0.375571 -0.019176 13 1 0 -2.540221 -1.317557 0.471223 14 1 0 -3.783190 -0.084418 0.297408 15 1 0 -2.805682 -0.558271 -1.092950 16 8 0 1.196166 -1.328122 -0.276242 17 8 0 0.369457 -1.464674 -1.393079 18 1 0 1.555893 0.684277 -1.415010 19 8 0 0.267446 1.591979 -0.348070 20 8 0 1.608692 1.410749 -0.774568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8394325 1.3260598 1.1803238 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 520.3166737342 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 = 520.3040820317 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.004474 0.008599 -0.003221 Ang= -1.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812079942 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000024902 0.000008059 0.000004144 2 1 -0.000005902 0.000017326 0.000000747 3 1 -0.000007541 0.000008665 0.000010700 4 1 0.000027590 0.000090176 -0.000133967 5 6 0.000052621 0.000011591 -0.000080019 6 1 -0.000008923 -0.000012351 0.000038642 7 6 -0.000087739 -0.000018865 0.000171849 8 1 0.000085902 -0.000149477 -0.000041474 9 6 -0.000002358 0.000044703 -0.000006722 10 1 0.000063343 0.000041554 0.000012524 11 1 -0.000069745 -0.000029265 -0.000015456 12 6 -0.000027913 0.000000019 -0.000041372 13 1 0.000064435 -0.000018151 -0.000025544 14 1 0.000006075 -0.000026066 0.000048378 15 1 -0.000050605 0.000036773 -0.000012657 16 8 0.000012282 -0.000342585 0.000141256 17 8 -0.000121725 0.000066526 0.000031932 18 1 0.000091988 0.000614918 -0.000106491 19 8 0.000036028 0.000014202 -0.000128306 20 8 -0.000032913 -0.000357750 0.000131836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614918 RMS 0.000119507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024848 RMS 0.000164073 Search for a saddle point. Step number 33 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 3 4 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08641 0.00067 0.00146 0.00288 0.00487 Eigenvalues --- 0.00700 0.01236 0.01854 0.02569 0.03223 Eigenvalues --- 0.03418 0.03660 0.03799 0.04364 0.04457 Eigenvalues --- 0.04477 0.04560 0.04965 0.06097 0.07100 Eigenvalues --- 0.07191 0.09174 0.10662 0.11304 0.12080 Eigenvalues --- 0.12294 0.13240 0.14376 0.15103 0.15470 Eigenvalues --- 0.16043 0.17102 0.18594 0.19904 0.20932 Eigenvalues --- 0.23654 0.25558 0.27211 0.27698 0.29438 Eigenvalues --- 0.30144 0.30642 0.31859 0.32675 0.32867 Eigenvalues --- 0.32971 0.33023 0.33124 0.33308 0.33508 Eigenvalues --- 0.33764 0.34494 0.44638 0.46665 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73747 0.58552 0.13889 -0.11704 -0.10600 A19 R6 A33 D48 D20 1 0.08464 -0.06663 0.06498 -0.06180 0.05667 RFO step: Lambda0=9.610449735D-09 Lambda=-1.36309630D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03543732 RMS(Int)= 0.00105448 Iteration 2 RMS(Cart)= 0.00104921 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.00001 0.00000 0.00009 0.00009 2.05952 R2 2.05786 -0.00001 0.00000 -0.00002 -0.00002 2.05784 R3 2.05298 0.00012 0.00000 -0.00011 -0.00011 2.05287 R4 2.85253 -0.00006 0.00000 0.00004 0.00004 2.85257 R5 2.06789 0.00003 0.00000 0.00075 0.00075 2.06864 R6 2.93250 0.00001 0.00000 0.00024 0.00023 2.93273 R7 2.67542 -0.00002 0.00000 -0.00123 -0.00121 2.67420 R8 2.49547 0.00012 0.00000 0.00375 0.00374 2.49922 R9 2.84919 0.00001 0.00000 0.00049 0.00049 2.84968 R10 2.58406 0.00030 0.00000 0.00241 0.00241 2.58648 R11 2.41441 0.00003 0.00000 -0.00618 -0.00618 2.40823 R12 2.05943 0.00001 0.00000 -0.00004 -0.00004 2.05939 R13 2.06912 -0.00002 0.00000 -0.00008 -0.00008 2.06904 R14 2.88308 0.00002 0.00000 0.00023 0.00023 2.88332 R15 2.05863 0.00002 0.00000 0.00022 0.00022 2.05885 R16 2.05753 0.00000 0.00000 0.00003 0.00003 2.05756 R17 2.05875 0.00001 0.00000 0.00002 0.00002 2.05877 R18 2.63847 0.00005 0.00000 -0.00247 -0.00246 2.63600 R19 1.83285 -0.00039 0.00000 -0.00158 -0.00158 1.83128 R20 2.68160 0.00002 0.00000 -0.00078 -0.00078 2.68083 A1 1.88748 -0.00001 0.00000 0.00004 0.00004 1.88752 A2 1.90216 0.00005 0.00000 0.00007 0.00007 1.90222 A3 1.91049 0.00002 0.00000 0.00030 0.00030 1.91078 A4 1.90737 0.00006 0.00000 0.00019 0.00019 1.90756 A5 1.91679 0.00005 0.00000 0.00027 0.00027 1.91706 A6 1.93876 -0.00017 0.00000 -0.00085 -0.00085 1.93792 A7 1.93812 0.00014 0.00000 -0.00102 -0.00103 1.93710 A8 2.03756 -0.00029 0.00000 -0.00012 -0.00009 2.03746 A9 1.91863 0.00003 0.00000 0.00048 0.00048 1.91911 A10 1.83608 0.00003 0.00000 -0.00257 -0.00257 1.83351 A11 1.90343 -0.00010 0.00000 0.00020 0.00021 1.90364 A12 1.82276 0.00019 0.00000 0.00317 0.00314 1.82590 A13 1.50964 -0.00011 0.00000 -0.00088 -0.00093 1.50870 A14 2.05519 0.00008 0.00000 -0.00389 -0.00388 2.05131 A15 2.06541 0.00008 0.00000 0.00200 0.00200 2.06740 A16 1.99094 -0.00001 0.00000 -0.00312 -0.00312 1.98782 A17 1.93355 0.00025 0.00000 0.00650 0.00652 1.94006 A18 1.88395 -0.00022 0.00000 -0.00009 -0.00010 1.88385 A19 2.34780 -0.00001 0.00000 0.00179 0.00171 2.34950 A20 1.88419 0.00000 0.00000 0.00214 0.00214 1.88633 A21 1.89516 0.00003 0.00000 -0.00016 -0.00016 1.89499 A22 1.98168 -0.00004 0.00000 -0.00265 -0.00265 1.97903 A23 1.85930 -0.00001 0.00000 0.00037 0.00037 1.85967 A24 1.91764 0.00004 0.00000 0.00132 0.00132 1.91896 A25 1.92150 -0.00001 0.00000 -0.00080 -0.00080 1.92070 A26 1.95660 -0.00005 0.00000 -0.00168 -0.00168 1.95492 A27 1.92088 0.00001 0.00000 0.00146 0.00146 1.92233 A28 1.93592 0.00002 0.00000 -0.00091 -0.00091 1.93500 A29 1.88076 0.00002 0.00000 0.00161 0.00161 1.88237 A30 1.87898 0.00002 0.00000 -0.00074 -0.00074 1.87824 A31 1.88836 -0.00001 0.00000 0.00035 0.00035 1.88871 A32 1.83060 -0.00015 0.00000 -0.00060 -0.00060 1.83000 A33 1.63344 0.00009 0.00000 0.00036 0.00031 1.63375 A34 1.96746 0.00102 0.00000 -0.00526 -0.00526 1.96220 A35 1.81591 0.00027 0.00000 -0.00464 -0.00464 1.81127 D1 -1.03423 -0.00001 0.00000 -0.00741 -0.00740 -1.04164 D2 1.06997 -0.00007 0.00000 -0.01177 -0.01176 1.05821 D3 3.14102 0.00001 0.00000 -0.00731 -0.00732 3.13371 D4 1.03550 0.00003 0.00000 -0.00702 -0.00701 1.02849 D5 3.13970 -0.00004 0.00000 -0.01138 -0.01137 3.12833 D6 -1.07243 0.00004 0.00000 -0.00692 -0.00693 -1.07935 D7 -3.13562 0.00003 0.00000 -0.00714 -0.00714 3.14042 D8 -1.03141 -0.00003 0.00000 -0.01151 -0.01150 -1.04292 D9 1.03964 0.00004 0.00000 -0.00705 -0.00706 1.03258 D10 2.64073 0.00002 0.00000 -0.00951 -0.00950 2.63123 D11 -1.62765 -0.00004 0.00000 -0.01428 -0.01428 -1.64193 D12 0.68997 -0.00022 0.00000 -0.01676 -0.01676 0.67321 D13 -1.48495 0.00003 0.00000 -0.01293 -0.01292 -1.49787 D14 0.52985 -0.00003 0.00000 -0.01770 -0.01769 0.51216 D15 2.84747 -0.00020 0.00000 -0.02018 -0.02017 2.82729 D16 0.51856 0.00001 0.00000 -0.01243 -0.01243 0.50614 D17 2.53336 -0.00005 0.00000 -0.01720 -0.01720 2.51616 D18 -1.43220 -0.00022 0.00000 -0.01969 -0.01968 -1.45189 D19 -2.93400 0.00022 0.00000 0.00252 0.00253 -2.93147 D20 1.22049 0.00009 0.00000 0.00335 0.00336 1.22385 D21 -0.73510 0.00001 0.00000 0.00467 0.00471 -0.73040 D22 -0.20942 0.00006 0.00000 0.02350 0.02351 -0.18591 D23 -2.28501 0.00002 0.00000 0.02879 0.02879 -2.25622 D24 1.86824 0.00014 0.00000 0.02622 0.02622 1.89446 D25 2.90561 -0.00002 0.00000 -0.03873 -0.03872 2.86689 D26 0.89640 -0.00002 0.00000 -0.04021 -0.04019 0.85621 D27 -1.24704 0.00000 0.00000 -0.03726 -0.03725 -1.28428 D28 -1.64666 -0.00012 0.00000 -0.04382 -0.04383 -1.69049 D29 2.62732 -0.00012 0.00000 -0.04529 -0.04530 2.58201 D30 0.48388 -0.00010 0.00000 -0.04234 -0.04236 0.44152 D31 0.51031 0.00002 0.00000 -0.03763 -0.03763 0.47267 D32 -1.49890 0.00002 0.00000 -0.03911 -0.03910 -1.53801 D33 2.64085 0.00004 0.00000 -0.03616 -0.03616 2.60469 D34 0.76660 0.00008 0.00000 0.00119 0.00118 0.76778 D35 -0.93499 0.00003 0.00000 -0.00250 -0.00248 -0.93747 D36 -3.12634 0.00004 0.00000 -0.00284 -0.00285 -3.12918 D37 -0.20567 -0.00004 0.00000 -0.02179 -0.02180 -0.22748 D38 1.06130 -0.00004 0.00000 -0.03707 -0.03706 1.02424 D39 -3.12890 -0.00004 0.00000 -0.03515 -0.03515 3.11914 D40 -1.03975 -0.00003 0.00000 -0.03435 -0.03435 -1.07410 D41 -3.11002 -0.00004 0.00000 -0.03517 -0.03517 3.13800 D42 -1.01703 -0.00004 0.00000 -0.03325 -0.03325 -1.05029 D43 1.07211 -0.00003 0.00000 -0.03245 -0.03245 1.03966 D44 -1.06756 -0.00004 0.00000 -0.03440 -0.03440 -1.10196 D45 1.02542 -0.00004 0.00000 -0.03249 -0.03249 0.99294 D46 3.11457 -0.00003 0.00000 -0.03168 -0.03169 3.08289 D47 0.54613 -0.00004 0.00000 0.00556 0.00554 0.55166 D48 0.76513 0.00083 0.00000 0.11047 0.11047 0.87561 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.159270 0.001800 NO RMS Displacement 0.035415 0.001200 NO Predicted change in Energy=-7.108287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273719 -0.192922 1.845064 2 1 0 0.657321 0.317637 2.584769 3 1 0 1.756270 -1.039241 2.331610 4 1 0 2.033438 0.494071 1.483154 5 6 0 0.401700 -0.681286 0.713820 6 1 0 -0.362799 -1.374382 1.079170 7 6 0 -0.379877 0.398169 -0.081421 8 1 0 -0.295306 -0.420971 -1.116283 9 6 0 -1.794399 0.693698 0.349639 10 1 0 -2.095532 1.638196 -0.102983 11 1 0 -1.803291 0.850265 1.433239 12 6 0 -2.784637 -0.403814 -0.028404 13 1 0 -2.512766 -1.365875 0.404636 14 1 0 -3.781614 -0.147782 0.326559 15 1 0 -2.830044 -0.529936 -1.109580 16 8 0 1.193885 -1.337201 -0.258192 17 8 0 0.352983 -1.490605 -1.360523 18 1 0 1.512695 0.762085 -1.482320 19 8 0 0.238780 1.590632 -0.343425 20 8 0 1.579456 1.421379 -0.775234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089853 0.000000 3 H 1.088962 1.764340 0.000000 4 H 1.086330 1.771548 1.774189 0.000000 5 C 1.509513 2.136268 2.140149 2.153116 0.000000 6 H 2.158849 2.484029 2.484226 3.065334 1.094679 7 C 2.606744 2.861964 3.528738 2.877704 1.551932 8 H 3.359080 3.892405 4.059456 3.607966 1.975565 9 C 3.526434 3.338885 4.420241 3.997129 2.616497 10 H 4.301131 4.067688 5.285101 4.568724 3.504758 11 H 3.275031 2.768451 4.128896 3.853551 2.779424 12 C 4.474886 4.381350 5.156866 5.128825 3.283386 13 H 4.217596 4.199600 4.695167 5.028973 3.009712 14 H 5.278662 5.002026 5.956768 5.963599 4.234939 15 H 5.067975 5.150564 5.756341 5.605740 3.713740 16 O 2.395711 3.332989 2.666857 2.662835 1.415128 17 O 3.578760 4.350596 3.975524 3.853487 2.227166 18 H 3.469962 4.179763 4.224946 3.022754 2.853185 19 O 3.006933 3.220250 4.046581 2.785611 2.511159 20 O 3.092799 3.654887 3.967164 2.483207 2.832948 6 7 8 9 10 6 H 0.000000 7 C 2.118774 0.000000 8 H 2.394486 1.322528 0.000000 9 C 2.618902 1.507986 2.374593 0.000000 10 H 3.670896 2.116979 2.916805 1.089782 0.000000 11 H 2.673843 2.127133 3.223371 1.094888 1.751062 12 C 2.834435 2.535519 2.716715 1.525785 2.156440 13 H 2.253315 2.810216 2.850117 2.181952 3.075094 14 H 3.709348 3.469340 3.782957 2.158157 2.493410 15 H 3.404559 2.814571 2.537088 2.167755 2.500708 16 O 2.052604 2.349358 1.947688 3.663857 4.438168 17 O 2.545183 2.395966 1.274382 3.508145 4.167256 18 H 3.826645 2.382600 2.191455 3.781220 3.960990 19 O 3.343200 1.368704 2.220159 2.327798 2.347144 20 O 3.876526 2.316748 2.650529 3.630118 3.742254 11 12 13 14 15 11 H 0.000000 12 C 2.161516 0.000000 13 H 2.544141 1.089494 0.000000 14 H 2.476812 1.088813 1.760630 0.000000 15 H 3.070034 1.089455 1.758497 1.764659 0.000000 16 O 4.077868 4.093000 3.765558 5.149003 4.191485 17 O 4.234891 3.577753 3.368065 4.663080 3.334295 18 H 4.416337 4.684043 4.928809 5.668299 4.546168 19 O 2.806195 3.635671 4.107497 4.431086 3.808082 20 O 4.080013 4.788986 5.089908 5.693618 4.833540 16 17 18 19 20 16 O 0.000000 17 O 1.394913 0.000000 18 H 2.450946 2.536608 0.000000 19 O 3.080860 3.246776 1.899061 0.000000 20 O 2.832977 3.213479 0.969070 1.418632 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298295 -0.194655 1.821809 2 1 0 0.697145 0.328021 2.565589 3 1 0 1.774721 -1.044963 2.307435 4 1 0 2.063178 0.480077 1.447906 5 6 0 0.407200 -0.676885 0.702867 6 1 0 -0.362506 -1.357636 1.080295 7 6 0 -0.368483 0.409026 -0.089351 8 1 0 -0.306545 -0.416470 -1.120758 9 6 0 -1.773984 0.725976 0.355769 10 1 0 -2.067310 1.672158 -0.098461 11 1 0 -1.768690 0.888189 1.438561 12 6 0 -2.783150 -0.359877 -0.005515 13 1 0 -2.519537 -1.323321 0.429549 14 1 0 -3.772552 -0.088490 0.359102 15 1 0 -2.842295 -0.490896 -1.085444 16 8 0 1.179554 -1.348481 -0.274382 17 8 0 0.324432 -1.496062 -1.366521 18 1 0 1.513135 0.739986 -1.512996 19 8 0 0.263321 1.591604 -0.364456 20 8 0 1.596691 1.401917 -0.810172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8346192 1.3298678 1.1771214 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 520.0541871274 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 = 520.0415575956 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.005230 -0.008057 0.001779 Ang= 1.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812141637 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000008246 -0.000003389 -0.000004559 2 1 -0.000002458 0.000001064 -0.000001242 3 1 -0.000001255 -0.000001222 0.000000999 4 1 -0.000003647 -0.000008909 0.000011233 5 6 -0.000004175 -0.000012790 0.000017965 6 1 -0.000010416 0.000002248 -0.000007466 7 6 0.000026678 0.000000017 0.000002868 8 1 -0.000005833 0.000032401 0.000020539 9 6 -0.000004548 0.000005853 0.000000924 10 1 0.000001801 0.000001942 0.000001990 11 1 0.000001041 -0.000001582 -0.000005129 12 6 -0.000008712 0.000001215 -0.000000430 13 1 0.000009702 0.000000759 0.000008681 14 1 -0.000001327 -0.000004018 -0.000000815 15 1 0.000000922 -0.000000899 -0.000001130 16 8 -0.000041997 -0.000069115 -0.000030615 17 8 0.000054981 -0.000023456 0.000040684 18 1 0.000022453 0.000145272 -0.000101526 19 8 -0.000021207 0.000030976 -0.000016366 20 8 -0.000020251 -0.000096369 0.000063395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145272 RMS 0.000032561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301491 RMS 0.000045167 Search for a saddle point. Step number 34 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 3 4 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08611 0.00118 0.00173 0.00296 0.00418 Eigenvalues --- 0.00742 0.01337 0.01909 0.02601 0.03227 Eigenvalues --- 0.03426 0.03659 0.03802 0.04365 0.04459 Eigenvalues --- 0.04478 0.04560 0.04965 0.06093 0.07100 Eigenvalues --- 0.07194 0.09181 0.10661 0.11303 0.12080 Eigenvalues --- 0.12295 0.13240 0.14381 0.15104 0.15464 Eigenvalues --- 0.16043 0.17106 0.18601 0.19909 0.20958 Eigenvalues --- 0.23662 0.25563 0.27211 0.27696 0.29445 Eigenvalues --- 0.30153 0.30664 0.31860 0.32671 0.32865 Eigenvalues --- 0.32970 0.33023 0.33123 0.33308 0.33507 Eigenvalues --- 0.33763 0.34494 0.44632 0.46668 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73783 -0.58661 -0.13751 0.11664 0.10638 A19 R6 A33 D27 D20 1 -0.08465 0.06666 -0.06452 -0.05889 -0.05717 RFO step: Lambda0=6.506672114D-08 Lambda=-1.36931935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00943720 RMS(Int)= 0.00016589 Iteration 2 RMS(Cart)= 0.00015744 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00000 0.00000 0.00004 0.00004 2.05957 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05287 -0.00001 0.00000 -0.00015 -0.00015 2.05272 R4 2.85257 0.00001 0.00000 0.00000 0.00000 2.85256 R5 2.06864 0.00000 0.00000 0.00018 0.00018 2.06882 R6 2.93273 0.00004 0.00000 0.00012 0.00012 2.93284 R7 2.67420 0.00001 0.00000 -0.00040 -0.00039 2.67381 R8 2.49922 0.00000 0.00000 0.00248 0.00248 2.50170 R9 2.84968 0.00000 0.00000 0.00011 0.00011 2.84979 R10 2.58648 0.00007 0.00000 0.00075 0.00075 2.58723 R11 2.40823 0.00006 0.00000 -0.00345 -0.00345 2.40479 R12 2.05939 0.00000 0.00000 0.00001 0.00001 2.05940 R13 2.06904 -0.00001 0.00000 0.00002 0.00002 2.06906 R14 2.88332 0.00000 0.00000 0.00003 0.00003 2.88335 R15 2.05885 0.00001 0.00000 0.00003 0.00003 2.05888 R16 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63600 -0.00005 0.00000 -0.00112 -0.00112 2.63489 R19 1.83128 -0.00002 0.00000 -0.00027 -0.00027 1.83101 R20 2.68083 0.00001 0.00000 -0.00018 -0.00018 2.68065 A1 1.88752 0.00000 0.00000 -0.00002 -0.00002 1.88750 A2 1.90222 0.00000 0.00000 -0.00008 -0.00008 1.90214 A3 1.91078 -0.00001 0.00000 0.00003 0.00003 1.91081 A4 1.90756 -0.00001 0.00000 -0.00004 -0.00004 1.90752 A5 1.91706 0.00000 0.00000 -0.00003 -0.00003 1.91703 A6 1.93792 0.00001 0.00000 0.00013 0.00013 1.93805 A7 1.93710 0.00001 0.00000 -0.00066 -0.00066 1.93644 A8 2.03746 -0.00001 0.00000 0.00071 0.00071 2.03818 A9 1.91911 0.00000 0.00000 0.00018 0.00018 1.91930 A10 1.83351 -0.00002 0.00000 -0.00115 -0.00115 1.83235 A11 1.90364 -0.00001 0.00000 -0.00002 -0.00001 1.90362 A12 1.82590 0.00003 0.00000 0.00094 0.00094 1.82684 A13 1.50870 -0.00002 0.00000 -0.00075 -0.00076 1.50795 A14 2.05131 -0.00004 0.00000 -0.00102 -0.00101 2.05030 A15 2.06740 0.00009 0.00000 0.00103 0.00103 2.06844 A16 1.98782 0.00002 0.00000 -0.00087 -0.00087 1.98695 A17 1.94006 0.00004 0.00000 0.00182 0.00183 1.94189 A18 1.88385 -0.00006 0.00000 -0.00016 -0.00016 1.88369 A19 2.34950 -0.00001 0.00000 0.00077 0.00076 2.35026 A20 1.88633 0.00000 0.00000 0.00041 0.00041 1.88674 A21 1.89499 0.00000 0.00000 -0.00013 -0.00013 1.89487 A22 1.97903 0.00000 0.00000 -0.00024 -0.00024 1.97879 A23 1.85967 0.00000 0.00000 -0.00001 -0.00001 1.85966 A24 1.91896 0.00001 0.00000 0.00022 0.00022 1.91918 A25 1.92070 -0.00001 0.00000 -0.00024 -0.00024 1.92046 A26 1.95492 -0.00002 0.00000 -0.00034 -0.00034 1.95457 A27 1.92233 0.00001 0.00000 0.00026 0.00026 1.92260 A28 1.93500 0.00001 0.00000 -0.00010 -0.00010 1.93490 A29 1.88237 0.00000 0.00000 0.00027 0.00027 1.88264 A30 1.87824 0.00001 0.00000 -0.00018 -0.00018 1.87806 A31 1.88871 0.00000 0.00000 0.00011 0.00011 1.88883 A32 1.83000 -0.00001 0.00000 -0.00027 -0.00026 1.82973 A33 1.63375 0.00003 0.00000 0.00005 0.00004 1.63379 A34 1.96220 0.00023 0.00000 -0.00277 -0.00277 1.95943 A35 1.81127 0.00008 0.00000 -0.00214 -0.00214 1.80912 D1 -1.04164 0.00000 0.00000 -0.00542 -0.00542 -1.04705 D2 1.05821 -0.00002 0.00000 -0.00697 -0.00697 1.05124 D3 3.13371 0.00001 0.00000 -0.00509 -0.00509 3.12861 D4 1.02849 0.00000 0.00000 -0.00544 -0.00544 1.02305 D5 3.12833 -0.00002 0.00000 -0.00699 -0.00699 3.12134 D6 -1.07935 0.00001 0.00000 -0.00512 -0.00512 -1.08447 D7 3.14042 0.00000 0.00000 -0.00542 -0.00542 3.13500 D8 -1.04292 -0.00002 0.00000 -0.00697 -0.00697 -1.04989 D9 1.03258 0.00001 0.00000 -0.00510 -0.00510 1.02749 D10 2.63123 0.00001 0.00000 -0.00286 -0.00286 2.62837 D11 -1.64193 0.00002 0.00000 -0.00445 -0.00445 -1.64638 D12 0.67321 -0.00003 0.00000 -0.00469 -0.00469 0.66851 D13 -1.49787 0.00001 0.00000 -0.00415 -0.00415 -1.50202 D14 0.51216 0.00001 0.00000 -0.00573 -0.00573 0.50642 D15 2.82729 -0.00004 0.00000 -0.00598 -0.00598 2.82132 D16 0.50614 0.00000 0.00000 -0.00425 -0.00424 0.50189 D17 2.51616 0.00000 0.00000 -0.00583 -0.00583 2.51033 D18 -1.45189 -0.00004 0.00000 -0.00608 -0.00607 -1.45796 D19 -2.93147 0.00000 0.00000 -0.00049 -0.00049 -2.93195 D20 1.22385 0.00000 0.00000 0.00022 0.00022 1.22407 D21 -0.73040 0.00001 0.00000 0.00108 0.00109 -0.72931 D22 -0.18591 -0.00002 0.00000 0.00851 0.00851 -0.17740 D23 -2.25622 0.00003 0.00000 0.01014 0.01014 -2.24608 D24 1.89446 0.00007 0.00000 0.00959 0.00959 1.90405 D25 2.86689 0.00002 0.00000 -0.00529 -0.00529 2.86160 D26 0.85621 0.00002 0.00000 -0.00543 -0.00543 0.85078 D27 -1.28428 0.00003 0.00000 -0.00487 -0.00487 -1.28915 D28 -1.69049 -0.00001 0.00000 -0.00729 -0.00729 -1.69778 D29 2.58201 -0.00001 0.00000 -0.00742 -0.00743 2.57459 D30 0.44152 0.00000 0.00000 -0.00686 -0.00687 0.43466 D31 0.47267 0.00000 0.00000 -0.00565 -0.00565 0.46703 D32 -1.53801 0.00000 0.00000 -0.00578 -0.00578 -1.54379 D33 2.60469 0.00001 0.00000 -0.00523 -0.00523 2.59946 D34 0.76778 0.00009 0.00000 0.00032 0.00032 0.76810 D35 -0.93747 0.00006 0.00000 -0.00033 -0.00032 -0.93779 D36 -3.12918 0.00005 0.00000 -0.00034 -0.00034 -3.12952 D37 -0.22748 0.00003 0.00000 -0.00826 -0.00827 -0.23574 D38 1.02424 0.00000 0.00000 -0.00578 -0.00578 1.01846 D39 3.11914 0.00000 0.00000 -0.00549 -0.00549 3.11365 D40 -1.07410 0.00000 0.00000 -0.00525 -0.00525 -1.07935 D41 3.13800 0.00000 0.00000 -0.00525 -0.00525 3.13275 D42 -1.05029 0.00000 0.00000 -0.00496 -0.00496 -1.05525 D43 1.03966 0.00000 0.00000 -0.00472 -0.00472 1.03494 D44 -1.10196 0.00000 0.00000 -0.00528 -0.00528 -1.10724 D45 0.99294 0.00000 0.00000 -0.00499 -0.00499 0.98795 D46 3.08289 0.00001 0.00000 -0.00475 -0.00475 3.07814 D47 0.55166 -0.00002 0.00000 0.00256 0.00256 0.55422 D48 0.87561 0.00030 0.00000 0.04519 0.04519 0.92080 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.050681 0.001800 NO RMS Displacement 0.009439 0.001200 NO Predicted change in Energy=-6.838328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276729 -0.192779 1.846680 2 1 0 0.664015 0.327629 2.582606 3 1 0 1.752234 -1.039644 2.339176 4 1 0 2.042086 0.485675 1.480793 5 6 0 0.401481 -0.681770 0.718207 6 1 0 -0.365093 -1.370557 1.087622 7 6 0 -0.378944 0.396951 -0.079281 8 1 0 -0.294068 -0.425572 -1.113112 9 6 0 -1.794035 0.691877 0.350524 10 1 0 -2.093929 1.638561 -0.098357 11 1 0 -1.804630 0.843606 1.434807 12 6 0 -2.784195 -0.403588 -0.033685 13 1 0 -2.510164 -1.368577 0.391446 14 1 0 -3.780730 -0.151302 0.325197 15 1 0 -2.831538 -0.521683 -1.115686 16 8 0 1.189573 -1.344551 -0.252170 17 8 0 0.346559 -1.498853 -1.352010 18 1 0 1.505797 0.788905 -1.505427 19 8 0 0.239025 1.590062 -0.342041 20 8 0 1.579807 1.417729 -0.771994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089876 0.000000 3 H 1.088962 1.764345 0.000000 4 H 1.086252 1.771454 1.774101 0.000000 5 C 1.509511 2.136304 2.140128 2.153149 0.000000 6 H 2.158451 2.485533 2.481725 3.065076 1.094774 7 C 2.607366 2.859757 3.529115 2.881508 1.551995 8 H 3.358863 3.891473 4.059892 3.607815 1.975640 9 C 3.528553 3.340191 4.419154 4.004478 2.615795 10 H 4.300966 4.063541 5.282737 4.574875 3.503967 11 H 3.276966 2.770899 4.125021 3.863606 2.776187 12 C 4.480102 4.389738 5.158897 5.135895 3.285005 13 H 4.223833 4.213515 4.697860 5.034671 3.009345 14 H 5.281526 5.008096 5.954741 5.970454 4.233998 15 H 5.075593 5.159223 5.763273 5.613259 3.720376 16 O 2.395693 3.332919 2.669200 2.660764 1.414920 17 O 3.578081 4.349485 3.976386 3.852005 2.226306 18 H 3.500400 4.199213 4.264422 3.049109 2.885645 19 O 3.007631 3.213707 4.048960 2.791670 2.512317 20 O 3.089181 3.644219 3.968348 2.481426 2.831439 6 7 8 9 10 6 H 0.000000 7 C 2.118003 0.000000 8 H 2.396095 1.323841 0.000000 9 C 2.615114 1.508044 2.375042 0.000000 10 H 3.667453 2.117341 2.920594 1.089790 0.000000 11 H 2.663706 2.127098 3.222500 1.094899 1.751068 12 C 2.836268 2.535384 2.714107 1.525803 2.156622 13 H 2.255216 2.807272 2.839724 2.181740 3.075067 14 H 3.706002 3.469341 3.781635 2.158367 2.495657 15 H 3.414455 2.816601 2.539290 2.167698 2.499135 16 O 2.052488 2.350099 1.946005 3.662266 4.438919 17 O 2.544546 2.395885 1.272559 3.504292 4.167852 18 H 3.858421 2.395782 2.206441 3.787197 3.957245 19 O 3.342777 1.369103 2.222953 2.328028 2.346148 20 O 3.874964 2.314853 2.650572 3.629010 3.741509 11 12 13 14 15 11 H 0.000000 12 C 2.161367 0.000000 13 H 2.545612 1.089511 0.000000 14 H 2.475086 1.088818 1.760819 0.000000 15 H 3.069784 1.089456 1.758396 1.764735 0.000000 16 O 4.074209 4.089496 3.755380 5.144036 4.194294 17 O 4.228603 3.569202 3.349250 4.654398 3.333317 18 H 4.427968 4.689573 4.937692 5.672965 4.547748 19 O 2.809077 3.634499 4.104826 4.431251 3.806094 20 O 4.080932 4.786105 5.083794 5.692191 4.831088 16 17 18 19 20 16 O 0.000000 17 O 1.394321 0.000000 18 H 2.494450 2.569281 0.000000 19 O 3.086028 3.251614 1.897375 0.000000 20 O 2.837726 3.219281 0.968929 1.418539 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309410 -0.197410 1.815420 2 1 0 0.715550 0.333923 2.558956 3 1 0 1.780206 -1.049570 2.303285 4 1 0 2.078726 0.468885 1.435752 5 6 0 0.410079 -0.677090 0.701987 6 1 0 -0.360547 -1.353689 1.085235 7 6 0 -0.366913 0.410386 -0.086915 8 1 0 -0.309665 -0.416318 -1.119310 9 6 0 -1.770890 0.726898 0.363492 10 1 0 -2.064016 1.676469 -0.083759 11 1 0 -1.762718 0.881962 1.447325 12 6 0 -2.782413 -0.355342 -0.002093 13 1 0 -2.515770 -1.322915 0.421863 14 1 0 -3.769621 -0.087694 0.371149 15 1 0 -2.847993 -0.475935 -1.082866 16 8 0 1.173651 -1.353994 -0.278196 17 8 0 0.311782 -1.499400 -1.364552 18 1 0 1.501211 0.770988 -1.542885 19 8 0 0.264002 1.593707 -0.362852 20 8 0 1.595440 1.400843 -0.812662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8327130 1.3312852 1.1762956 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9700136587 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9573743525 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000392 -0.001871 0.000852 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812143840 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016652 -0.000001065 0.000014111 2 1 0.000002264 -0.000006830 0.000003260 3 1 0.000005200 0.000000378 -0.000006165 4 1 0.000001562 0.000018999 -0.000019643 5 6 0.000002659 -0.000012231 -0.000015814 6 1 -0.000000629 -0.000007400 -0.000017613 7 6 -0.000025349 0.000011600 -0.000017699 8 1 -0.000032038 -0.000042086 -0.000007156 9 6 0.000001221 0.000018705 0.000003356 10 1 -0.000010142 -0.000004341 -0.000000620 11 1 0.000009419 0.000008617 -0.000003474 12 6 -0.000003743 -0.000009683 0.000009627 13 1 -0.000003431 0.000005006 0.000009048 14 1 -0.000002036 0.000003813 -0.000011737 15 1 0.000007780 -0.000006205 -0.000000100 16 8 0.000051123 0.000060845 0.000037778 17 8 -0.000037976 0.000032082 -0.000054166 18 1 -0.000004074 -0.000121518 0.000108713 19 8 0.000056780 -0.000051759 0.000064356 20 8 -0.000001938 0.000103075 -0.000096061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121518 RMS 0.000035812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286887 RMS 0.000037487 Search for a saddle point. Step number 35 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08680 -0.00143 0.00214 0.00293 0.00561 Eigenvalues --- 0.00888 0.01384 0.01938 0.02601 0.03235 Eigenvalues --- 0.03434 0.03677 0.03801 0.04364 0.04457 Eigenvalues --- 0.04479 0.04560 0.04968 0.06096 0.07100 Eigenvalues --- 0.07193 0.09183 0.10666 0.11309 0.12080 Eigenvalues --- 0.12295 0.13240 0.14387 0.15101 0.15472 Eigenvalues --- 0.16044 0.17091 0.18603 0.19916 0.20968 Eigenvalues --- 0.23664 0.25559 0.27210 0.27691 0.29446 Eigenvalues --- 0.30152 0.30654 0.31857 0.32683 0.32868 Eigenvalues --- 0.32972 0.33024 0.33124 0.33313 0.33508 Eigenvalues --- 0.33765 0.34496 0.44665 0.46671 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73776 -0.58681 -0.13834 0.11442 0.10641 A19 R6 A33 D20 D27 1 -0.08511 0.06656 -0.06453 -0.05913 -0.05494 RFO step: Lambda0=4.752220432D-08 Lambda=-1.42924493D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12144709 RMS(Int)= 0.01031902 Iteration 2 RMS(Cart)= 0.01161424 RMS(Int)= 0.00009940 Iteration 3 RMS(Cart)= 0.00010401 RMS(Int)= 0.00005133 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00000 0.00000 -0.00019 -0.00019 2.05938 R2 2.05784 0.00000 0.00000 0.00037 0.00037 2.05821 R3 2.05272 0.00002 0.00000 0.00050 0.00050 2.05322 R4 2.85256 -0.00001 0.00000 0.00001 0.00001 2.85257 R5 2.06882 0.00000 0.00000 -0.00138 -0.00138 2.06745 R6 2.93284 -0.00004 0.00000 -0.00030 -0.00030 2.93255 R7 2.67381 -0.00001 0.00000 0.00206 0.00210 2.67591 R8 2.50170 0.00001 0.00000 0.00335 0.00329 2.50499 R9 2.84979 0.00000 0.00000 -0.00048 -0.00048 2.84931 R10 2.58723 -0.00005 0.00000 0.00224 0.00224 2.58947 R11 2.40479 -0.00005 0.00000 -0.00740 -0.00744 2.39735 R12 2.05940 0.00000 0.00000 0.00055 0.00055 2.05995 R13 2.06906 0.00000 0.00000 0.00048 0.00048 2.06954 R14 2.88335 0.00000 0.00000 -0.00083 -0.00083 2.88252 R15 2.05888 0.00000 0.00000 -0.00077 -0.00077 2.05811 R16 2.05757 0.00000 0.00000 0.00009 0.00009 2.05765 R17 2.05877 0.00000 0.00000 0.00002 0.00002 2.05880 R18 2.63489 0.00006 0.00000 -0.00045 -0.00041 2.63447 R19 1.83101 -0.00001 0.00000 -0.00209 -0.00209 1.82892 R20 2.68065 -0.00001 0.00000 -0.00130 -0.00130 2.67935 A1 1.88750 0.00000 0.00000 -0.00068 -0.00068 1.88682 A2 1.90214 0.00001 0.00000 0.00373 0.00373 1.90588 A3 1.91081 0.00001 0.00000 0.00021 0.00020 1.91102 A4 1.90752 0.00001 0.00000 -0.00203 -0.00203 1.90549 A5 1.91703 0.00000 0.00000 -0.00266 -0.00266 1.91438 A6 1.93805 -0.00002 0.00000 0.00141 0.00141 1.93946 A7 1.93644 0.00001 0.00000 0.00254 0.00254 1.93898 A8 2.03818 -0.00001 0.00000 -0.00469 -0.00467 2.03351 A9 1.91930 0.00000 0.00000 -0.00182 -0.00178 1.91752 A10 1.83235 0.00001 0.00000 0.00599 0.00600 1.83835 A11 1.90362 0.00000 0.00000 -0.00185 -0.00186 1.90176 A12 1.82684 -0.00001 0.00000 -0.00005 -0.00014 1.82670 A13 1.50795 0.00001 0.00000 -0.00186 -0.00198 1.50596 A14 2.05030 0.00004 0.00000 0.01294 0.01296 2.06326 A15 2.06844 -0.00007 0.00000 -0.00476 -0.00471 2.06373 A16 1.98695 -0.00002 0.00000 0.00192 0.00198 1.98893 A17 1.94189 -0.00003 0.00000 0.00810 0.00812 1.95000 A18 1.88369 0.00004 0.00000 -0.01263 -0.01265 1.87104 A19 2.35026 0.00001 0.00000 0.00141 0.00108 2.35134 A20 1.88674 0.00000 0.00000 -0.00811 -0.00810 1.87865 A21 1.89487 0.00000 0.00000 0.00066 0.00061 1.89547 A22 1.97879 -0.00001 0.00000 0.01220 0.01218 1.99097 A23 1.85966 0.00000 0.00000 -0.00270 -0.00271 1.85695 A24 1.91918 0.00000 0.00000 -0.00429 -0.00425 1.91493 A25 1.92046 0.00001 0.00000 0.00126 0.00121 1.92167 A26 1.95457 0.00000 0.00000 0.00564 0.00562 1.96019 A27 1.92260 0.00001 0.00000 -0.00640 -0.00639 1.91620 A28 1.93490 0.00000 0.00000 0.00495 0.00493 1.93983 A29 1.88264 0.00000 0.00000 -0.00557 -0.00556 1.87708 A30 1.87806 0.00000 0.00000 0.00255 0.00251 1.88057 A31 1.88883 0.00000 0.00000 -0.00147 -0.00146 1.88737 A32 1.82973 0.00000 0.00000 0.00294 0.00280 1.83254 A33 1.63379 -0.00002 0.00000 0.00624 0.00601 1.63980 A34 1.95943 -0.00013 0.00000 0.00763 0.00763 1.96706 A35 1.80912 -0.00004 0.00000 0.00134 0.00134 1.81046 D1 -1.04705 0.00000 0.00000 0.10946 0.10946 -0.93759 D2 1.05124 0.00002 0.00000 0.11609 0.11610 1.16734 D3 3.12861 -0.00001 0.00000 0.11133 0.11132 -3.04325 D4 1.02305 0.00001 0.00000 0.10717 0.10717 1.13021 D5 3.12134 0.00002 0.00000 0.11379 0.11381 -3.04804 D6 -1.08447 0.00000 0.00000 0.10904 0.10903 -0.97545 D7 3.13500 0.00001 0.00000 0.10378 0.10377 -3.04441 D8 -1.04989 0.00002 0.00000 0.11040 0.11041 -0.93948 D9 1.02749 -0.00001 0.00000 0.10564 0.10563 1.13312 D10 2.62837 0.00000 0.00000 0.00571 0.00568 2.63404 D11 -1.64638 -0.00001 0.00000 0.00914 0.00915 -1.63723 D12 0.66851 0.00003 0.00000 -0.00181 -0.00180 0.66672 D13 -1.50202 0.00001 0.00000 0.01062 0.01058 -1.49143 D14 0.50642 0.00000 0.00000 0.01405 0.01406 0.52048 D15 2.82132 0.00004 0.00000 0.00310 0.00311 2.82443 D16 0.50189 0.00001 0.00000 0.01101 0.01093 0.51282 D17 2.51033 0.00000 0.00000 0.01444 0.01441 2.52474 D18 -1.45796 0.00004 0.00000 0.00349 0.00346 -1.45450 D19 -2.93195 0.00001 0.00000 0.01660 0.01660 -2.91535 D20 1.22407 0.00000 0.00000 0.01579 0.01577 1.23984 D21 -0.72931 -0.00002 0.00000 0.00978 0.00980 -0.71951 D22 -0.17740 0.00001 0.00000 -0.04163 -0.04164 -0.21904 D23 -2.24608 -0.00004 0.00000 -0.05540 -0.05540 -2.30148 D24 1.90405 -0.00007 0.00000 -0.04637 -0.04639 1.85766 D25 2.86160 -0.00001 0.00000 0.15966 0.15969 3.02129 D26 0.85078 -0.00001 0.00000 0.16676 0.16678 1.01756 D27 -1.28915 -0.00001 0.00000 0.15643 0.15643 -1.13273 D28 -1.69778 0.00002 0.00000 0.16532 0.16530 -1.53248 D29 2.57459 0.00002 0.00000 0.17241 0.17239 2.74698 D30 0.43466 0.00002 0.00000 0.16208 0.16203 0.59669 D31 0.46703 0.00001 0.00000 0.16761 0.16763 0.63466 D32 -1.54379 0.00001 0.00000 0.17471 0.17472 -1.36907 D33 2.59946 0.00001 0.00000 0.16437 0.16437 2.76383 D34 0.76810 -0.00007 0.00000 0.01628 0.01618 0.78428 D35 -0.93779 -0.00004 0.00000 0.01592 0.01598 -0.92182 D36 -3.12952 -0.00004 0.00000 0.01697 0.01701 -3.11251 D37 -0.23574 -0.00002 0.00000 0.04865 0.04866 -0.18708 D38 1.01846 0.00001 0.00000 0.15744 0.15746 1.17592 D39 3.11365 0.00001 0.00000 0.14977 0.14978 -3.01975 D40 -1.07935 0.00001 0.00000 0.14696 0.14696 -0.93239 D41 3.13275 0.00000 0.00000 0.15225 0.15226 -2.99818 D42 -1.05525 0.00001 0.00000 0.14458 0.14458 -0.91066 D43 1.03494 0.00001 0.00000 0.14177 0.14176 1.17670 D44 -1.10724 0.00001 0.00000 0.14715 0.14716 -0.96008 D45 0.98795 0.00001 0.00000 0.13949 0.13948 1.12743 D46 3.07814 0.00001 0.00000 0.13668 0.13665 -3.06839 D47 0.55422 0.00002 0.00000 -0.02512 -0.02518 0.52904 D48 0.92080 -0.00029 0.00000 0.04451 0.04451 0.96531 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.622552 0.001800 NO RMS Displacement 0.122241 0.001200 NO Predicted change in Energy=-4.117660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234018 -0.248570 1.841755 2 1 0 0.592543 0.146476 2.629195 3 1 0 1.783393 -1.097389 2.246666 4 1 0 1.938841 0.519717 1.536014 5 6 0 0.384074 -0.700809 0.679123 6 1 0 -0.389921 -1.401428 1.006229 7 6 0 -0.370067 0.408921 -0.100602 8 1 0 -0.271624 -0.386259 -1.156615 9 6 0 -1.789587 0.722336 0.299598 10 1 0 -2.106728 1.598112 -0.266715 11 1 0 -1.798317 1.016533 1.354461 12 6 0 -2.769140 -0.423519 0.066741 13 1 0 -2.575402 -1.272465 0.720886 14 1 0 -3.785614 -0.084777 0.260800 15 1 0 -2.720692 -0.779038 -0.961948 16 8 0 1.196156 -1.333381 -0.293254 17 8 0 0.389886 -1.434699 -1.426032 18 1 0 1.540229 0.883464 -1.511871 19 8 0 0.266821 1.604863 -0.305027 20 8 0 1.611113 1.444031 -0.726108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089777 0.000000 3 H 1.089155 1.763988 0.000000 4 H 1.086516 1.773942 1.773195 0.000000 5 C 1.509516 2.136383 2.138355 2.154355 0.000000 6 H 2.159714 2.448522 2.520797 3.065062 1.094045 7 C 2.603485 2.906422 3.523638 2.832286 1.551837 8 H 3.357996 3.919560 4.038703 3.599611 1.974542 9 C 3.530311 3.381299 4.457427 3.933313 2.625677 10 H 4.360787 4.216587 5.358717 4.558442 3.519054 11 H 3.321595 2.845726 4.253627 3.774405 2.858001 12 C 4.382529 4.265205 5.092321 5.021309 3.224075 13 H 4.100779 3.961176 4.621445 4.924910 3.014471 14 H 5.265259 4.983075 5.998574 5.895843 4.235657 15 H 4.876667 4.972968 5.539254 5.444063 3.512663 16 O 2.395102 3.330921 2.617582 2.707725 1.416030 17 O 3.577415 4.357299 3.942633 3.872044 2.229419 18 H 3.552756 4.311577 4.255527 3.095289 2.940590 19 O 2.996557 3.292817 4.014136 2.713416 2.509665 20 O 3.098551 3.738876 3.914828 2.465555 2.842646 6 7 8 9 10 6 H 0.000000 7 C 2.121989 0.000000 8 H 2.392166 1.325582 0.000000 9 C 2.639843 1.507788 2.377762 0.000000 10 H 3.683077 2.111340 2.845568 1.090078 0.000000 11 H 2.819819 2.127510 3.256397 1.095155 1.749732 12 C 2.738545 2.544899 2.781291 1.525363 2.153364 13 H 2.207800 2.892301 3.101253 2.185000 3.071681 14 H 3.717522 3.469915 3.801064 2.153384 2.434963 15 H 3.113452 2.771029 2.487992 2.170847 2.551693 16 O 2.051567 2.350699 1.948540 3.673160 4.416264 17 O 2.554428 2.394416 1.268624 3.518622 4.095734 18 H 3.909865 2.422004 2.240807 3.794081 3.919366 19 O 3.344920 1.370289 2.231522 2.318025 2.373868 20 O 3.886099 2.321160 2.660826 3.624593 3.749283 11 12 13 14 15 11 H 0.000000 12 C 2.162052 0.000000 13 H 2.498958 1.089105 0.000000 14 H 2.521572 1.088864 1.756957 0.000000 15 H 3.072555 1.089468 1.759690 1.763851 0.000000 16 O 4.147761 4.084240 3.906000 5.165658 4.012000 17 O 4.304406 3.637348 3.664494 4.701329 3.212626 18 H 4.402211 4.771885 5.154770 5.696004 4.606710 19 O 2.713822 3.670096 4.172499 4.426881 3.878113 20 O 4.016931 4.827315 5.196158 5.695253 4.874648 16 17 18 19 20 16 O 0.000000 17 O 1.394103 0.000000 18 H 2.553001 2.589312 0.000000 19 O 3.081732 3.242026 1.896960 0.000000 20 O 2.841402 3.204430 0.967824 1.417849 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183163 -0.303065 1.858442 2 1 0 0.530879 0.092168 2.636858 3 1 0 1.705300 -1.169530 2.262015 4 1 0 1.910566 0.455445 1.582645 5 6 0 0.352718 -0.718618 0.668352 6 1 0 -0.442975 -1.408410 0.964992 7 6 0 -0.359721 0.419018 -0.110375 8 1 0 -0.251762 -0.360633 -1.176984 9 6 0 -1.781914 0.755007 0.260977 10 1 0 -2.067473 1.646278 -0.297918 11 1 0 -1.810293 1.032019 1.320139 12 6 0 -2.778468 -0.366470 -0.014529 13 1 0 -2.617840 -1.229817 0.629661 14 1 0 -3.792303 -0.010088 0.160840 15 1 0 -2.712264 -0.706028 -1.047611 16 8 0 1.175214 -1.351782 -0.294844 17 8 0 0.394784 -1.417924 -1.448134 18 1 0 1.593446 0.877153 -1.467340 19 8 0 0.305959 1.604775 -0.279317 20 8 0 1.656550 1.423207 -0.670769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8275818 1.3314819 1.1761052 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.7711566114 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.7585631702 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.019768 0.020206 0.003155 Ang= -3.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811795826 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000097321 -0.000060596 0.000029680 2 1 0.000099326 0.000250110 -0.000099639 3 1 -0.000156313 -0.000048401 0.000132516 4 1 0.000170862 -0.000336027 0.000124058 5 6 0.000130433 0.000029645 -0.000119673 6 1 0.000039280 -0.000043449 0.000020762 7 6 0.000092178 -0.000130257 0.000937503 8 1 0.001229668 0.000667981 -0.000354086 9 6 -0.000092941 -0.000185695 -0.000002094 10 1 0.000210899 0.000078175 0.000020554 11 1 -0.000143862 0.000020913 -0.000095050 12 6 -0.000313351 -0.000035088 -0.000052304 13 1 0.000303266 -0.000072570 -0.000095086 14 1 -0.000010954 -0.000174868 0.000149168 15 1 -0.000128882 0.000118710 -0.000101464 16 8 0.000045076 0.001118167 -0.000492029 17 8 -0.000766389 -0.000583136 0.000223841 18 1 -0.000502448 -0.000908761 -0.000353619 19 8 -0.000721677 0.000346295 -0.000948708 20 8 0.000418506 -0.000051145 0.001075671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229668 RMS 0.000414325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332689 RMS 0.000437573 Search for a saddle point. Step number 36 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 21 23 29 30 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08683 0.00080 0.00222 0.00280 0.00496 Eigenvalues --- 0.00761 0.01256 0.01933 0.02599 0.03242 Eigenvalues --- 0.03433 0.03696 0.03801 0.04366 0.04457 Eigenvalues --- 0.04478 0.04561 0.04971 0.06107 0.07101 Eigenvalues --- 0.07198 0.09185 0.10675 0.11311 0.12080 Eigenvalues --- 0.12299 0.13242 0.14401 0.15109 0.15476 Eigenvalues --- 0.16048 0.17103 0.18626 0.19913 0.20981 Eigenvalues --- 0.23671 0.25560 0.27213 0.27695 0.29459 Eigenvalues --- 0.30166 0.30694 0.31858 0.32713 0.32878 Eigenvalues --- 0.32976 0.33024 0.33128 0.33325 0.33509 Eigenvalues --- 0.33766 0.34496 0.44919 0.46839 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73773 -0.58613 -0.13971 0.11757 0.10551 A19 R6 A33 D27 D20 1 -0.08409 0.06617 -0.06470 -0.05803 -0.05560 RFO step: Lambda0=6.509996165D-07 Lambda=-4.98383431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07145051 RMS(Int)= 0.00363846 Iteration 2 RMS(Cart)= 0.00396740 RMS(Int)= 0.00003508 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00003407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 -0.00004 0.00000 0.00008 0.00008 2.05946 R2 2.05821 0.00001 0.00000 -0.00028 -0.00028 2.05792 R3 2.05322 -0.00016 0.00000 -0.00037 -0.00037 2.05285 R4 2.85257 0.00020 0.00000 0.00023 0.00023 2.85281 R5 2.06745 0.00001 0.00000 0.00049 0.00049 2.06794 R6 2.93255 -0.00020 0.00000 0.00006 0.00007 2.93262 R7 2.67591 0.00000 0.00000 -0.00094 -0.00092 2.67499 R8 2.50499 -0.00015 0.00000 -0.00497 -0.00501 2.49998 R9 2.84931 0.00007 0.00000 0.00019 0.00019 2.84949 R10 2.58947 -0.00088 0.00000 -0.00251 -0.00251 2.58697 R11 2.39735 -0.00038 0.00000 0.00925 0.00922 2.40657 R12 2.05995 -0.00001 0.00000 -0.00029 -0.00029 2.05966 R13 2.06954 -0.00008 0.00000 -0.00041 -0.00041 2.06913 R14 2.88252 0.00023 0.00000 0.00076 0.00076 2.88328 R15 2.05811 0.00005 0.00000 0.00045 0.00045 2.05856 R16 2.05765 -0.00002 0.00000 -0.00014 -0.00014 2.05751 R17 2.05880 0.00005 0.00000 0.00002 0.00002 2.05881 R18 2.63447 -0.00003 0.00000 0.00151 0.00154 2.63601 R19 1.82892 0.00085 0.00000 0.00212 0.00212 1.83104 R20 2.67935 -0.00018 0.00000 0.00134 0.00134 2.68068 A1 1.88682 -0.00001 0.00000 0.00053 0.00053 1.88735 A2 1.90588 -0.00011 0.00000 -0.00308 -0.00308 1.90279 A3 1.91102 0.00008 0.00000 -0.00014 -0.00014 1.91088 A4 1.90549 -0.00011 0.00000 0.00146 0.00146 1.90695 A5 1.91438 -0.00007 0.00000 0.00181 0.00181 1.91619 A6 1.93946 0.00022 0.00000 -0.00058 -0.00058 1.93888 A7 1.93898 -0.00020 0.00000 -0.00201 -0.00201 1.93696 A8 2.03351 0.00057 0.00000 0.00435 0.00436 2.03787 A9 1.91752 -0.00008 0.00000 0.00119 0.00123 1.91875 A10 1.83835 -0.00011 0.00000 -0.00327 -0.00326 1.83509 A11 1.90176 0.00020 0.00000 0.00102 0.00100 1.90276 A12 1.82670 -0.00039 0.00000 -0.00142 -0.00147 1.82523 A13 1.50596 0.00018 0.00000 0.00306 0.00299 1.50895 A14 2.06326 0.00001 0.00000 -0.00580 -0.00580 2.05747 A15 2.06373 -0.00048 0.00000 0.00278 0.00280 2.06652 A16 1.98893 -0.00009 0.00000 -0.00266 -0.00260 1.98633 A17 1.95000 -0.00053 0.00000 -0.01035 -0.01034 1.93967 A18 1.87104 0.00070 0.00000 0.00951 0.00948 1.88053 A19 2.35134 0.00021 0.00000 -0.00154 -0.00176 2.34958 A20 1.87865 0.00009 0.00000 0.00428 0.00428 1.88293 A21 1.89547 0.00007 0.00000 -0.00020 -0.00022 1.89526 A22 1.99097 -0.00033 0.00000 -0.00734 -0.00734 1.98362 A23 1.85695 -0.00008 0.00000 0.00122 0.00121 1.85816 A24 1.91493 0.00018 0.00000 0.00284 0.00285 1.91778 A25 1.92167 0.00009 0.00000 -0.00017 -0.00018 1.92149 A26 1.96019 -0.00027 0.00000 -0.00386 -0.00387 1.95633 A27 1.91620 0.00025 0.00000 0.00431 0.00432 1.92052 A28 1.93983 -0.00002 0.00000 -0.00299 -0.00299 1.93684 A29 1.87708 0.00003 0.00000 0.00333 0.00333 1.88041 A30 1.88057 0.00007 0.00000 -0.00143 -0.00145 1.87912 A31 1.88737 -0.00007 0.00000 0.00089 0.00090 1.88826 A32 1.83254 0.00031 0.00000 -0.00218 -0.00229 1.83025 A33 1.63980 -0.00035 0.00000 -0.00564 -0.00579 1.63401 A34 1.96706 -0.00333 0.00000 -0.00402 -0.00402 1.96304 A35 1.81046 -0.00088 0.00000 0.00086 0.00086 1.81133 D1 -0.93759 -0.00017 0.00000 -0.08449 -0.08449 -1.02209 D2 1.16734 -0.00005 0.00000 -0.08728 -0.08727 1.08007 D3 -3.04325 -0.00024 0.00000 -0.08525 -0.08525 -3.12851 D4 1.13021 -0.00018 0.00000 -0.08284 -0.08285 1.04737 D5 -3.04804 -0.00006 0.00000 -0.08563 -0.08562 -3.13366 D6 -0.97545 -0.00025 0.00000 -0.08360 -0.08361 -1.05905 D7 -3.04441 -0.00022 0.00000 -0.08019 -0.08019 -3.12460 D8 -0.93948 -0.00011 0.00000 -0.08297 -0.08296 -1.02244 D9 1.13312 -0.00029 0.00000 -0.08094 -0.08095 1.05217 D10 2.63404 -0.00026 0.00000 -0.00336 -0.00339 2.63065 D11 -1.63723 -0.00027 0.00000 -0.00575 -0.00574 -1.64297 D12 0.66672 0.00033 0.00000 0.00636 0.00636 0.67308 D13 -1.49143 -0.00023 0.00000 -0.00566 -0.00569 -1.49712 D14 0.52048 -0.00024 0.00000 -0.00804 -0.00804 0.51244 D15 2.82443 0.00036 0.00000 0.00407 0.00407 2.82850 D16 0.51282 -0.00021 0.00000 -0.00648 -0.00654 0.50629 D17 2.52474 -0.00022 0.00000 -0.00886 -0.00889 2.51584 D18 -1.45450 0.00037 0.00000 0.00324 0.00322 -1.45129 D19 -2.91535 -0.00046 0.00000 -0.01563 -0.01564 -2.93099 D20 1.23984 -0.00029 0.00000 -0.01454 -0.01456 1.22528 D21 -0.71951 -0.00006 0.00000 -0.01056 -0.01056 -0.73008 D22 -0.21904 0.00034 0.00000 0.03201 0.03201 -0.18703 D23 -2.30148 0.00026 0.00000 0.03746 0.03747 -2.26401 D24 1.85766 -0.00018 0.00000 0.03480 0.03477 1.89244 D25 3.02129 -0.00014 0.00000 -0.08253 -0.08252 2.93877 D26 1.01756 -0.00013 0.00000 -0.08607 -0.08605 0.93151 D27 -1.13273 -0.00007 0.00000 -0.08061 -0.08059 -1.21332 D28 -1.53248 0.00003 0.00000 -0.08343 -0.08344 -1.61593 D29 2.74698 0.00004 0.00000 -0.08697 -0.08698 2.66000 D30 0.59669 0.00010 0.00000 -0.08150 -0.08152 0.51517 D31 0.63466 -0.00020 0.00000 -0.09143 -0.09143 0.54323 D32 -1.36907 -0.00018 0.00000 -0.09497 -0.09497 -1.46403 D33 2.76383 -0.00012 0.00000 -0.08950 -0.08951 2.67432 D34 0.78428 -0.00068 0.00000 -0.01770 -0.01776 0.76652 D35 -0.92182 -0.00036 0.00000 -0.01661 -0.01657 -0.93839 D36 -3.11251 -0.00038 0.00000 -0.01313 -0.01311 -3.12562 D37 -0.18708 -0.00042 0.00000 -0.03928 -0.03925 -0.22633 D38 1.17592 -0.00022 0.00000 -0.09447 -0.09446 1.08146 D39 -3.01975 -0.00018 0.00000 -0.08986 -0.08986 -3.10961 D40 -0.93239 -0.00012 0.00000 -0.08784 -0.08784 -1.02023 D41 -2.99818 -0.00020 0.00000 -0.09188 -0.09188 -3.09005 D42 -0.91066 -0.00016 0.00000 -0.08727 -0.08727 -0.99794 D43 1.17670 -0.00010 0.00000 -0.08525 -0.08526 1.09145 D44 -0.96008 -0.00014 0.00000 -0.08882 -0.08882 -1.04890 D45 1.12743 -0.00011 0.00000 -0.08421 -0.08421 1.04321 D46 -3.06839 -0.00004 0.00000 -0.08219 -0.08220 3.13260 D47 0.52904 0.00028 0.00000 0.02220 0.02217 0.55121 D48 0.96531 -0.00088 0.00000 -0.08239 -0.08239 0.88292 Item Value Threshold Converged? Maximum Force 0.003333 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.340149 0.001800 NO RMS Displacement 0.071479 0.001200 NO Predicted change in Energy=-3.024096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259285 -0.217342 1.841416 2 1 0 0.635916 0.264528 2.594352 3 1 0 1.751422 -1.071236 2.304667 4 1 0 2.011593 0.488167 1.500264 5 6 0 0.394398 -0.685366 0.696019 6 1 0 -0.373615 -1.382674 1.044476 7 6 0 -0.377290 0.408377 -0.089180 8 1 0 -0.286713 -0.395307 -1.136098 9 6 0 -1.795198 0.707737 0.327525 10 1 0 -2.106222 1.622533 -0.176807 11 1 0 -1.804990 0.926154 1.400411 12 6 0 -2.776284 -0.417574 0.012713 13 1 0 -2.527856 -1.337348 0.540887 14 1 0 -3.783570 -0.127604 0.307250 15 1 0 -2.784698 -0.640634 -1.053652 16 8 0 1.192701 -1.328447 -0.280159 17 8 0 0.360572 -1.461840 -1.391720 18 1 0 1.529686 0.792177 -1.471523 19 8 0 0.248377 1.602367 -0.327905 20 8 0 1.592469 1.435451 -0.749639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089817 0.000000 3 H 1.089007 1.764238 0.000000 4 H 1.086321 1.771872 1.773835 0.000000 5 C 1.509639 2.136422 2.139664 2.153906 0.000000 6 H 2.158582 2.476801 2.490152 3.065453 1.094305 7 C 2.607126 2.872042 3.528622 2.870446 1.551874 8 H 3.359668 3.899087 4.055827 3.607372 1.976030 9 C 3.532351 3.353395 4.433097 3.989384 2.621231 10 H 4.334167 4.128295 5.319354 4.588655 3.513022 11 H 3.300280 2.796652 4.177955 3.842929 2.816109 12 C 4.435095 4.332809 5.116684 5.094795 3.254511 13 H 4.157911 4.097826 4.636157 4.985930 2.998118 14 H 5.271822 4.991639 5.959552 5.948644 4.232925 15 H 4.991432 5.082111 5.660399 5.549872 3.629049 16 O 2.395844 3.333225 2.657001 2.672185 1.415544 17 O 3.579054 4.352577 3.968666 3.859011 2.227714 18 H 3.473875 4.196258 4.216762 3.025917 2.858365 19 O 3.006531 3.237219 4.041996 2.773549 2.510670 20 O 3.091327 3.669923 3.954432 2.476909 2.832520 6 7 8 9 10 6 H 0.000000 7 C 2.119683 0.000000 8 H 2.395276 1.322932 0.000000 9 C 2.627686 1.507886 2.373694 0.000000 10 H 3.677599 2.114488 2.881412 1.089926 0.000000 11 H 2.739746 2.127276 3.238102 1.094938 1.750229 12 C 2.787252 2.539242 2.741939 1.525766 2.155676 13 H 2.212783 2.840682 2.953378 2.182816 3.074697 14 H 3.707627 3.470904 3.792483 2.156810 2.472001 15 H 3.281172 2.797542 2.511357 2.169070 2.520141 16 O 2.052059 2.349021 1.947317 3.666451 4.427398 17 O 2.545653 2.395571 1.273504 3.508591 4.132124 18 H 3.831812 2.386363 2.195890 3.781343 3.947861 19 O 3.343767 1.368963 2.220405 2.325112 2.359528 20 O 3.876360 2.317550 2.651857 3.628517 3.747459 11 12 13 14 15 11 H 0.000000 12 C 2.162112 0.000000 13 H 2.526809 1.089343 0.000000 14 H 2.494031 1.088788 1.759228 0.000000 15 H 3.071983 1.089478 1.758959 1.764370 0.000000 16 O 4.110193 4.082683 3.810084 5.152702 4.109876 17 O 4.264759 3.592045 3.477569 4.673393 3.268240 18 H 4.402955 4.712518 5.004829 5.678091 4.565246 19 O 2.767789 3.653047 4.135722 4.433150 3.841523 20 O 4.052755 4.806338 5.131369 5.697539 4.854085 16 17 18 19 20 16 O 0.000000 17 O 1.394919 0.000000 18 H 2.455596 2.540431 0.000000 19 O 3.079561 3.245559 1.898953 0.000000 20 O 2.831847 3.213119 0.968947 1.418557 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254945 -0.237530 1.836995 2 1 0 0.639382 0.258090 2.587423 3 1 0 1.728795 -1.100172 2.303098 4 1 0 2.022023 0.452207 1.496482 5 6 0 0.383828 -0.690419 0.690235 6 1 0 -0.398807 -1.371630 1.037998 7 6 0 -0.363919 0.416978 -0.098981 8 1 0 -0.286700 -0.390343 -1.144170 9 6 0 -1.776639 0.745306 0.313502 10 1 0 -2.068095 1.665153 -0.193326 11 1 0 -1.784812 0.965918 1.385953 12 6 0 -2.779140 -0.360842 -0.001759 13 1 0 -2.550428 -1.284374 0.528758 14 1 0 -3.781198 -0.050311 0.289635 15 1 0 -2.789278 -0.585719 -1.067728 16 8 0 1.171647 -1.351126 -0.282683 17 8 0 0.339862 -1.470038 -1.396142 18 1 0 1.553839 0.760095 -1.477098 19 8 0 0.286012 1.597815 -0.338299 20 8 0 1.627583 1.403364 -0.756248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8331393 1.3318189 1.1771369 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 520.0614186441 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 = 520.0488048461 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.013722 -0.011570 -0.000791 Ang= 2.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812105573 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000017221 -0.000006822 -0.000042613 2 1 -0.000016044 0.000036238 -0.000024684 3 1 -0.000048326 -0.000013964 0.000036539 4 1 0.000025103 -0.000023337 -0.000042412 5 6 0.000031918 0.000073991 0.000104912 6 1 0.000047917 -0.000023030 0.000016163 7 6 0.000007585 -0.000047300 -0.000087330 8 1 -0.000013816 -0.000002204 0.000071883 9 6 0.000008291 -0.000037575 -0.000012248 10 1 0.000056882 0.000003505 -0.000013753 11 1 -0.000064009 -0.000050815 0.000050721 12 6 0.000059310 0.000054117 -0.000048871 13 1 -0.000010259 -0.000020242 -0.000101376 14 1 0.000021697 -0.000011246 0.000097555 15 1 -0.000057352 0.000056861 0.000009296 16 8 -0.000025839 0.000007700 -0.000041377 17 8 0.000058806 -0.000013653 0.000055163 18 1 -0.000044613 0.000033031 -0.000117179 19 8 -0.000069329 0.000057222 -0.000058595 20 8 0.000014857 -0.000072479 0.000148207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148207 RMS 0.000052060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185530 RMS 0.000046038 Search for a saddle point. Step number 37 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 3 4 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08716 0.00059 0.00155 0.00273 0.00491 Eigenvalues --- 0.00700 0.01228 0.01877 0.02597 0.03233 Eigenvalues --- 0.03430 0.03684 0.03802 0.04365 0.04458 Eigenvalues --- 0.04479 0.04561 0.04967 0.06099 0.07101 Eigenvalues --- 0.07196 0.09179 0.10672 0.11306 0.12080 Eigenvalues --- 0.12298 0.13242 0.14402 0.15109 0.15478 Eigenvalues --- 0.16047 0.17105 0.18634 0.19905 0.20980 Eigenvalues --- 0.23663 0.25527 0.27215 0.27691 0.29467 Eigenvalues --- 0.30164 0.30707 0.31857 0.32703 0.32874 Eigenvalues --- 0.32974 0.33024 0.33126 0.33321 0.33510 Eigenvalues --- 0.33766 0.34495 0.44966 0.46840 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73707 0.58601 0.13996 -0.11920 -0.10543 A19 R6 A33 D48 D27 1 0.08446 -0.06691 0.06378 -0.06360 0.05754 RFO step: Lambda0=1.034148621D-07 Lambda=-1.13841516D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06807519 RMS(Int)= 0.00308326 Iteration 2 RMS(Cart)= 0.00353171 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00001 0.00000 0.00019 0.00019 2.05965 R2 2.05792 0.00000 0.00000 -0.00008 -0.00008 2.05785 R3 2.05285 0.00002 0.00000 -0.00009 -0.00009 2.05276 R4 2.85281 -0.00007 0.00000 -0.00067 -0.00067 2.85214 R5 2.06794 -0.00001 0.00000 0.00108 0.00108 2.06902 R6 2.93262 -0.00001 0.00000 0.00031 0.00031 2.93293 R7 2.67499 -0.00002 0.00000 -0.00132 -0.00132 2.67367 R8 2.49998 -0.00004 0.00000 0.00213 0.00213 2.50210 R9 2.84949 -0.00002 0.00000 0.00017 0.00017 2.84966 R10 2.58697 -0.00003 0.00000 -0.00011 -0.00011 2.58685 R11 2.40657 0.00005 0.00000 -0.00254 -0.00254 2.40403 R12 2.05966 -0.00001 0.00000 -0.00036 -0.00036 2.05931 R13 2.06913 0.00004 0.00000 0.00008 0.00008 2.06921 R14 2.88328 -0.00006 0.00000 -0.00030 -0.00030 2.88298 R15 2.05856 -0.00004 0.00000 0.00027 0.00027 2.05883 R16 2.05751 0.00000 0.00000 0.00013 0.00013 2.05764 R17 2.05881 -0.00002 0.00000 -0.00011 -0.00011 2.05870 R18 2.63601 -0.00005 0.00000 -0.00143 -0.00143 2.63458 R19 1.83104 0.00007 0.00000 0.00043 0.00043 1.83148 R20 2.68068 -0.00003 0.00000 0.00001 0.00001 2.68069 A1 1.88735 0.00001 0.00000 0.00009 0.00009 1.88745 A2 1.90279 0.00003 0.00000 -0.00036 -0.00036 1.90243 A3 1.91088 -0.00003 0.00000 -0.00041 -0.00041 1.91047 A4 1.90695 0.00003 0.00000 0.00109 0.00109 1.90804 A5 1.91619 0.00001 0.00000 0.00111 0.00111 1.91730 A6 1.93888 -0.00004 0.00000 -0.00149 -0.00149 1.93739 A7 1.93696 0.00001 0.00000 -0.00009 -0.00010 1.93687 A8 2.03787 -0.00005 0.00000 -0.00061 -0.00060 2.03727 A9 1.91875 0.00000 0.00000 0.00027 0.00027 1.91902 A10 1.83509 0.00002 0.00000 -0.00267 -0.00267 1.83242 A11 1.90276 0.00000 0.00000 0.00158 0.00158 1.90435 A12 1.82523 0.00002 0.00000 0.00168 0.00168 1.82691 A13 1.50895 0.00000 0.00000 -0.00135 -0.00135 1.50760 A14 2.05747 0.00002 0.00000 -0.00921 -0.00920 2.04827 A15 2.06652 -0.00003 0.00000 0.00116 0.00116 2.06768 A16 1.98633 0.00001 0.00000 0.00217 0.00214 1.98847 A17 1.93967 0.00003 0.00000 0.00313 0.00312 1.94279 A18 1.88053 -0.00001 0.00000 0.00406 0.00404 1.88457 A19 2.34958 -0.00003 0.00000 0.00086 0.00086 2.35044 A20 1.88293 -0.00002 0.00000 0.00475 0.00475 1.88768 A21 1.89526 -0.00004 0.00000 -0.00056 -0.00057 1.89468 A22 1.98362 0.00011 0.00000 -0.00549 -0.00549 1.97813 A23 1.85816 0.00003 0.00000 0.00225 0.00225 1.86041 A24 1.91778 -0.00007 0.00000 0.00081 0.00082 1.91860 A25 1.92149 -0.00002 0.00000 -0.00117 -0.00119 1.92030 A26 1.95633 0.00010 0.00000 -0.00109 -0.00110 1.95523 A27 1.92052 -0.00006 0.00000 0.00191 0.00191 1.92243 A28 1.93684 -0.00001 0.00000 -0.00246 -0.00247 1.93437 A29 1.88041 -0.00002 0.00000 0.00247 0.00247 1.88287 A30 1.87912 -0.00003 0.00000 -0.00134 -0.00135 1.87777 A31 1.88826 0.00002 0.00000 0.00065 0.00065 1.88891 A32 1.83025 -0.00001 0.00000 -0.00015 -0.00015 1.83010 A33 1.63401 0.00002 0.00000 0.00034 0.00033 1.63434 A34 1.96304 -0.00013 0.00000 -0.00488 -0.00488 1.95816 A35 1.81133 -0.00005 0.00000 -0.00277 -0.00277 1.80855 D1 -1.02209 -0.00003 0.00000 -0.02723 -0.02722 -1.04931 D2 1.08007 -0.00003 0.00000 -0.03133 -0.03133 1.04874 D3 -3.12851 -0.00004 0.00000 -0.02932 -0.02932 3.12536 D4 1.04737 -0.00003 0.00000 -0.02669 -0.02669 1.02068 D5 -3.13366 -0.00004 0.00000 -0.03080 -0.03079 3.11873 D6 -1.05905 -0.00004 0.00000 -0.02879 -0.02879 -1.08784 D7 -3.12460 -0.00002 0.00000 -0.02556 -0.02556 3.13303 D8 -1.02244 -0.00002 0.00000 -0.02966 -0.02966 -1.05210 D9 1.05217 -0.00003 0.00000 -0.02765 -0.02765 1.02452 D10 2.63065 -0.00001 0.00000 -0.00220 -0.00220 2.62845 D11 -1.64297 0.00001 0.00000 -0.00212 -0.00212 -1.64509 D12 0.67308 -0.00004 0.00000 -0.00521 -0.00520 0.66788 D13 -1.49712 -0.00001 0.00000 -0.00480 -0.00480 -1.50192 D14 0.51244 0.00000 0.00000 -0.00473 -0.00472 0.50772 D15 2.82850 -0.00004 0.00000 -0.00782 -0.00781 2.82069 D16 0.50629 0.00000 0.00000 -0.00344 -0.00344 0.50284 D17 2.51584 0.00002 0.00000 -0.00337 -0.00336 2.51248 D18 -1.45129 -0.00003 0.00000 -0.00645 -0.00645 -1.45773 D19 -2.93099 0.00004 0.00000 0.00114 0.00115 -2.92984 D20 1.22528 0.00003 0.00000 0.00007 0.00008 1.22536 D21 -0.73008 0.00000 0.00000 0.00164 0.00165 -0.72843 D22 -0.18703 0.00002 0.00000 0.00587 0.00588 -0.18115 D23 -2.26401 0.00000 0.00000 0.01633 0.01633 -2.24768 D24 1.89244 -0.00001 0.00000 0.00703 0.00703 1.89947 D25 2.93877 -0.00008 0.00000 -0.09928 -0.09927 2.83950 D26 0.93151 -0.00009 0.00000 -0.10411 -0.10410 0.82741 D27 -1.21332 -0.00011 0.00000 -0.09843 -0.09843 -1.31175 D28 -1.61593 -0.00006 0.00000 -0.10454 -0.10455 -1.72047 D29 2.66000 -0.00007 0.00000 -0.10937 -0.10938 2.55062 D30 0.51517 -0.00009 0.00000 -0.10369 -0.10371 0.41146 D31 0.54323 -0.00003 0.00000 -0.09602 -0.09601 0.44722 D32 -1.46403 -0.00004 0.00000 -0.10085 -0.10084 -1.56488 D33 2.67432 -0.00006 0.00000 -0.09517 -0.09517 2.57915 D34 0.76652 0.00004 0.00000 0.00519 0.00519 0.77171 D35 -0.93839 0.00004 0.00000 0.00444 0.00444 -0.93395 D36 -3.12562 0.00001 0.00000 -0.00323 -0.00323 -3.12886 D37 -0.22633 -0.00002 0.00000 -0.00496 -0.00496 -0.23130 D38 1.08146 -0.00004 0.00000 -0.07864 -0.07864 1.00282 D39 -3.10961 -0.00005 0.00000 -0.07494 -0.07494 3.09863 D40 -1.02023 -0.00006 0.00000 -0.07447 -0.07447 -1.09470 D41 -3.09005 -0.00004 0.00000 -0.07569 -0.07569 3.11744 D42 -0.99794 -0.00004 0.00000 -0.07200 -0.07200 -1.06993 D43 1.09145 -0.00006 0.00000 -0.07152 -0.07152 1.01992 D44 -1.04890 -0.00005 0.00000 -0.07316 -0.07317 -1.12207 D45 1.04321 -0.00006 0.00000 -0.06947 -0.06947 0.97374 D46 3.13260 -0.00007 0.00000 -0.06899 -0.06900 3.06360 D47 0.55121 0.00001 0.00000 0.00072 0.00072 0.55193 D48 0.88292 0.00019 0.00000 0.03308 0.03308 0.91600 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.361230 0.001800 NO RMS Displacement 0.068155 0.001200 NO Predicted change in Energy=-6.541719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280362 -0.184859 1.847640 2 1 0 0.668001 0.340063 2.580712 3 1 0 1.756642 -1.028279 2.345280 4 1 0 2.044749 0.491571 1.475956 5 6 0 0.404130 -0.681183 0.723439 6 1 0 -0.360687 -1.369658 1.097358 7 6 0 -0.379532 0.392989 -0.077095 8 1 0 -0.295309 -0.434274 -1.107468 9 6 0 -1.793319 0.686727 0.357550 10 1 0 -2.090106 1.641819 -0.075168 11 1 0 -1.803337 0.819254 1.444432 12 6 0 -2.787321 -0.398111 -0.045645 13 1 0 -2.509211 -1.374488 0.349732 14 1 0 -3.780054 -0.155621 0.330234 15 1 0 -2.845697 -0.486466 -1.129904 16 8 0 1.192180 -1.346137 -0.245378 17 8 0 0.348831 -1.505491 -1.344036 18 1 0 1.497689 0.777208 -1.509084 19 8 0 0.236584 1.585695 -0.344955 20 8 0 1.575387 1.411359 -0.780306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088965 1.764348 0.000000 4 H 1.086276 1.771687 1.774450 0.000000 5 C 1.509287 2.135892 2.140124 2.152502 0.000000 6 H 2.158637 2.486299 2.481316 3.064904 1.094879 7 C 2.606484 2.857283 3.528617 2.880768 1.552039 8 H 3.358215 3.889761 4.060150 3.606542 1.975449 9 C 3.525272 3.334775 4.415262 4.002460 2.614160 10 H 4.288822 4.044184 5.271191 4.563560 3.500760 11 H 3.268029 2.761932 4.110760 3.862141 2.764787 12 C 4.491776 4.402489 5.173126 5.143512 3.294993 13 H 4.244974 4.244012 4.722242 5.048675 3.017927 14 H 5.283103 5.009546 5.956252 5.971589 4.235353 15 H 5.097166 5.176669 5.792408 5.627036 3.746221 16 O 2.395217 3.332389 2.670423 2.658390 1.414847 17 O 3.577515 4.348745 3.977526 3.849254 2.226431 18 H 3.498628 4.195940 4.264148 3.048168 2.882175 19 O 3.005296 3.208933 4.047320 2.789675 2.511627 20 O 3.088859 3.642454 3.969128 2.481336 2.830516 6 7 8 9 10 6 H 0.000000 7 C 2.118165 0.000000 8 H 2.395929 1.324057 0.000000 9 C 2.613134 1.507976 2.376332 0.000000 10 H 3.665339 2.117934 2.932082 1.089738 0.000000 11 H 2.644435 2.126961 3.218334 1.094977 1.751580 12 C 2.852879 2.534616 2.709040 1.525608 2.155991 13 H 2.274890 2.800302 2.812258 2.182010 3.074784 14 H 3.708698 3.468492 3.779958 2.158103 2.500213 15 H 3.451957 2.822024 2.551020 2.167118 2.492586 16 O 2.053019 2.350139 1.946103 3.661866 4.441875 17 O 2.546030 2.395804 1.272158 3.505713 4.178995 18 H 3.854366 2.392107 2.200870 3.784606 3.959285 19 O 3.342322 1.368903 2.223648 2.328554 2.342951 20 O 3.874024 2.313718 2.648188 3.628772 3.739808 11 12 13 14 15 11 H 0.000000 12 C 2.161141 0.000000 13 H 2.551299 1.089487 0.000000 14 H 2.469662 1.088855 1.760982 0.000000 15 H 3.068978 1.089418 1.758161 1.764791 0.000000 16 O 4.064172 4.095739 3.749034 5.145072 4.222070 17 O 4.220405 3.570373 3.324819 4.655429 3.359952 18 H 4.429649 4.678070 4.913272 5.666377 4.539345 19 O 2.819683 3.628922 4.096909 4.429610 3.796110 20 O 4.088498 4.779867 5.071673 5.689417 4.823893 16 17 18 19 20 16 O 0.000000 17 O 1.394160 0.000000 18 H 2.489755 2.560826 0.000000 19 O 3.085241 3.250568 1.897164 0.000000 20 O 2.834921 3.214070 0.969176 1.418561 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319586 -0.178699 1.811994 2 1 0 0.726648 0.357101 2.553119 3 1 0 1.795755 -1.024469 2.305736 4 1 0 2.084305 0.487142 1.422309 5 6 0 0.417355 -0.671729 0.707075 6 1 0 -0.347883 -1.349598 1.099074 7 6 0 -0.369209 0.406438 -0.085200 8 1 0 -0.313082 -0.427554 -1.112057 9 6 0 -1.771429 0.718202 0.373683 10 1 0 -2.065727 1.674029 -0.059114 11 1 0 -1.759902 0.857016 1.459764 12 6 0 -2.784493 -0.357895 -0.004728 13 1 0 -2.509789 -1.335011 0.391206 14 1 0 -3.767401 -0.102348 0.387944 15 1 0 -2.863866 -0.451771 -1.087188 16 8 0 1.180055 -1.350828 -0.272163 17 8 0 0.314848 -1.507131 -1.354136 18 1 0 1.485295 0.761796 -1.553776 19 8 0 0.254826 1.590739 -0.371393 20 8 0 1.583368 1.399190 -0.830303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8347513 1.3300355 1.1767627 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 520.0335291236 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 = 520.0208898205 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.008635 -0.010186 -0.004112 Ang= 1.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812136319 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043007 -0.000000524 0.000129861 2 1 0.000050562 0.000001952 0.000010534 3 1 0.000032429 0.000018823 -0.000023270 4 1 0.000007022 0.000020806 0.000015256 5 6 0.000012786 -0.000082050 -0.000180306 6 1 -0.000049151 -0.000021087 -0.000069826 7 6 -0.000129522 0.000089460 0.000327742 8 1 0.000067745 -0.000026155 -0.000092217 9 6 -0.000012113 0.000085492 0.000043367 10 1 0.000008243 0.000038773 0.000050844 11 1 0.000015142 0.000037186 -0.000092922 12 6 -0.000169049 -0.000069471 0.000021020 13 1 0.000111171 -0.000008098 0.000104183 14 1 -0.000026769 -0.000026821 -0.000077748 15 1 0.000025672 -0.000027537 -0.000034807 16 8 0.000089378 -0.000005985 0.000126408 17 8 -0.000184010 -0.000014751 -0.000133389 18 1 0.000127036 0.000089080 0.000211229 19 8 0.000084592 -0.000148213 -0.000059277 20 8 -0.000018156 0.000049121 -0.000276682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327742 RMS 0.000097008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493034 RMS 0.000083659 Search for a saddle point. Step number 38 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08713 0.00106 0.00164 0.00301 0.00509 Eigenvalues --- 0.00794 0.01217 0.01914 0.02590 0.03233 Eigenvalues --- 0.03431 0.03692 0.03802 0.04365 0.04458 Eigenvalues --- 0.04480 0.04561 0.04968 0.06099 0.07101 Eigenvalues --- 0.07194 0.09184 0.10676 0.11314 0.12081 Eigenvalues --- 0.12298 0.13242 0.14407 0.15111 0.15484 Eigenvalues --- 0.16048 0.17090 0.18634 0.19918 0.21003 Eigenvalues --- 0.23671 0.25550 0.27215 0.27687 0.29461 Eigenvalues --- 0.30172 0.30718 0.31860 0.32700 0.32875 Eigenvalues --- 0.32975 0.33025 0.33126 0.33324 0.33511 Eigenvalues --- 0.33769 0.34498 0.44906 0.46771 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73759 0.58638 0.13935 -0.11406 -0.10592 A19 R6 A33 D20 D27 1 0.08477 -0.06668 0.06472 0.05977 0.05641 RFO step: Lambda0=3.017997889D-07 Lambda=-2.67344798D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02387266 RMS(Int)= 0.00037016 Iteration 2 RMS(Cart)= 0.00042671 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00002 0.00000 -0.00011 -0.00011 2.05954 R2 2.05785 -0.00001 0.00000 -0.00001 -0.00001 2.05783 R3 2.05276 0.00001 0.00000 0.00010 0.00010 2.05286 R4 2.85214 0.00014 0.00000 0.00043 0.00043 2.85257 R5 2.06902 0.00002 0.00000 -0.00037 -0.00037 2.06865 R6 2.93293 0.00002 0.00000 -0.00022 -0.00022 2.93270 R7 2.67367 0.00002 0.00000 0.00036 0.00036 2.67404 R8 2.50210 0.00008 0.00000 -0.00157 -0.00157 2.50054 R9 2.84966 0.00005 0.00000 0.00003 0.00003 2.84969 R10 2.58685 0.00010 0.00000 0.00011 0.00011 2.58696 R11 2.40403 -0.00007 0.00000 0.00222 0.00222 2.40625 R12 2.05931 0.00001 0.00000 0.00012 0.00012 2.05943 R13 2.06921 -0.00009 0.00000 -0.00017 -0.00017 2.06903 R14 2.88298 0.00013 0.00000 0.00036 0.00036 2.88334 R15 2.05883 0.00007 0.00000 0.00000 0.00000 2.05883 R16 2.05764 -0.00001 0.00000 -0.00009 -0.00009 2.05754 R17 2.05870 0.00004 0.00000 0.00007 0.00007 2.05877 R18 2.63458 0.00016 0.00000 0.00098 0.00098 2.63556 R19 1.83148 -0.00023 0.00000 -0.00043 -0.00043 1.83105 R20 2.68069 0.00011 0.00000 -0.00003 -0.00003 2.68066 A1 1.88745 -0.00002 0.00000 0.00008 0.00008 1.88753 A2 1.90243 -0.00004 0.00000 -0.00014 -0.00014 1.90229 A3 1.91047 0.00007 0.00000 0.00033 0.00033 1.91080 A4 1.90804 -0.00002 0.00000 -0.00037 -0.00037 1.90767 A5 1.91730 0.00000 0.00000 -0.00017 -0.00017 1.91713 A6 1.93739 0.00001 0.00000 0.00026 0.00026 1.93765 A7 1.93687 0.00003 0.00000 0.00021 0.00021 1.93707 A8 2.03727 0.00002 0.00000 0.00022 0.00022 2.03748 A9 1.91902 0.00000 0.00000 0.00017 0.00017 1.91919 A10 1.83242 -0.00004 0.00000 0.00071 0.00071 1.83313 A11 1.90435 -0.00002 0.00000 -0.00088 -0.00088 1.90346 A12 1.82691 0.00001 0.00000 -0.00054 -0.00054 1.82637 A13 1.50760 -0.00002 0.00000 0.00070 0.00070 1.50830 A14 2.04827 -0.00001 0.00000 0.00367 0.00367 2.05193 A15 2.06768 0.00006 0.00000 0.00005 0.00005 2.06774 A16 1.98847 -0.00003 0.00000 -0.00128 -0.00129 1.98719 A17 1.94279 -0.00002 0.00000 -0.00210 -0.00211 1.94068 A18 1.88457 0.00000 0.00000 -0.00123 -0.00124 1.88333 A19 2.35044 0.00006 0.00000 -0.00049 -0.00049 2.34995 A20 1.88768 0.00003 0.00000 -0.00164 -0.00164 1.88604 A21 1.89468 0.00009 0.00000 0.00034 0.00034 1.89502 A22 1.97813 -0.00022 0.00000 0.00130 0.00130 1.97943 A23 1.86041 -0.00006 0.00000 -0.00095 -0.00095 1.85945 A24 1.91860 0.00014 0.00000 0.00046 0.00046 1.91906 A25 1.92030 0.00003 0.00000 0.00033 0.00033 1.92063 A26 1.95523 -0.00021 0.00000 -0.00049 -0.00049 1.95474 A27 1.92243 0.00013 0.00000 -0.00011 -0.00011 1.92232 A28 1.93437 0.00001 0.00000 0.00087 0.00087 1.93524 A29 1.88287 0.00004 0.00000 -0.00067 -0.00067 1.88220 A30 1.87777 0.00007 0.00000 0.00055 0.00055 1.87833 A31 1.88891 -0.00004 0.00000 -0.00017 -0.00017 1.88875 A32 1.83010 -0.00001 0.00000 -0.00022 -0.00022 1.82987 A33 1.63434 -0.00004 0.00000 -0.00051 -0.00051 1.63383 A34 1.95816 0.00049 0.00000 0.00283 0.00283 1.96099 A35 1.80855 0.00019 0.00000 0.00166 0.00166 1.81022 D1 -1.04931 0.00000 0.00000 0.00589 0.00589 -1.04342 D2 1.04874 -0.00001 0.00000 0.00717 0.00717 1.05591 D3 3.12536 0.00002 0.00000 0.00675 0.00675 3.13211 D4 1.02068 0.00003 0.00000 0.00609 0.00609 1.02677 D5 3.11873 0.00001 0.00000 0.00737 0.00737 3.12610 D6 -1.08784 0.00004 0.00000 0.00695 0.00695 -1.08089 D7 3.13303 0.00000 0.00000 0.00568 0.00568 3.13872 D8 -1.05210 -0.00001 0.00000 0.00696 0.00696 -1.04514 D9 1.02452 0.00002 0.00000 0.00654 0.00654 1.03106 D10 2.62845 0.00002 0.00000 0.00129 0.00129 2.62974 D11 -1.64509 -0.00002 0.00000 0.00084 0.00084 -1.64425 D12 0.66788 0.00004 0.00000 0.00331 0.00331 0.67118 D13 -1.50192 0.00004 0.00000 0.00225 0.00225 -1.49967 D14 0.50772 -0.00001 0.00000 0.00181 0.00181 0.50953 D15 2.82069 0.00006 0.00000 0.00427 0.00427 2.82496 D16 0.50284 0.00000 0.00000 0.00134 0.00134 0.50419 D17 2.51248 -0.00005 0.00000 0.00090 0.00090 2.51338 D18 -1.45773 0.00002 0.00000 0.00336 0.00336 -1.45437 D19 -2.92984 -0.00002 0.00000 -0.00132 -0.00131 -2.93116 D20 1.22536 -0.00004 0.00000 -0.00111 -0.00111 1.22425 D21 -0.72843 0.00001 0.00000 -0.00129 -0.00129 -0.72972 D22 -0.18115 0.00000 0.00000 -0.00109 -0.00109 -0.18224 D23 -2.24768 0.00003 0.00000 -0.00526 -0.00526 -2.25294 D24 1.89947 0.00006 0.00000 -0.00105 -0.00105 1.89842 D25 2.83950 0.00007 0.00000 0.03498 0.03498 2.87448 D26 0.82741 0.00008 0.00000 0.03678 0.03678 0.86419 D27 -1.31175 0.00013 0.00000 0.03524 0.03524 -1.27651 D28 -1.72047 0.00002 0.00000 0.03702 0.03702 -1.68345 D29 2.55062 0.00003 0.00000 0.03883 0.03883 2.58945 D30 0.41146 0.00008 0.00000 0.03729 0.03729 0.44875 D31 0.44722 -0.00002 0.00000 0.03247 0.03248 0.47969 D32 -1.56488 -0.00001 0.00000 0.03428 0.03428 -1.53060 D33 2.57915 0.00004 0.00000 0.03274 0.03274 2.61189 D34 0.77171 -0.00007 0.00000 -0.00450 -0.00450 0.76721 D35 -0.93395 -0.00007 0.00000 -0.00412 -0.00412 -0.93807 D36 -3.12886 -0.00002 0.00000 -0.00018 -0.00018 -3.12904 D37 -0.23130 0.00001 0.00000 0.00036 0.00036 -0.23093 D38 1.00282 0.00000 0.00000 0.02615 0.02615 1.02897 D39 3.09863 0.00001 0.00000 0.02490 0.02490 3.12353 D40 -1.09470 0.00005 0.00000 0.02517 0.02517 -1.06952 D41 3.11744 0.00000 0.00000 0.02526 0.02526 -3.14049 D42 -1.06993 0.00000 0.00000 0.02401 0.02401 -1.04592 D43 1.01992 0.00004 0.00000 0.02429 0.02429 1.04421 D44 -1.12207 0.00003 0.00000 0.02456 0.02456 -1.09751 D45 0.97374 0.00003 0.00000 0.02332 0.02332 0.99706 D46 3.06360 0.00007 0.00000 0.02359 0.02359 3.08719 D47 0.55193 -0.00001 0.00000 0.00066 0.00066 0.55259 D48 0.91600 -0.00015 0.00000 -0.01613 -0.01613 0.89987 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.127547 0.001800 NO RMS Displacement 0.023893 0.001200 NO Predicted change in Energy=-1.345680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273108 -0.196319 1.845217 2 1 0 0.657689 0.316622 2.584101 3 1 0 1.752481 -1.043938 2.332631 4 1 0 2.035286 0.488026 1.483461 5 6 0 0.400575 -0.682347 0.713359 6 1 0 -0.365414 -1.374149 1.078051 7 6 0 -0.379129 0.398985 -0.081146 8 1 0 -0.293597 -0.419364 -1.117446 9 6 0 -1.794408 0.694822 0.347226 10 1 0 -2.096225 1.636514 -0.110807 11 1 0 -1.804338 0.857549 1.429906 12 6 0 -2.783236 -0.405873 -0.025259 13 1 0 -2.513016 -1.364083 0.417227 14 1 0 -3.781517 -0.146880 0.323819 15 1 0 -2.824650 -0.541405 -1.105456 16 8 0 1.191684 -1.339454 -0.258593 17 8 0 0.351016 -1.490086 -1.361189 18 1 0 1.511762 0.780023 -1.492229 19 8 0 0.240324 1.591977 -0.340189 20 8 0 1.581588 1.421497 -0.769389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089862 0.000000 3 H 1.088958 1.764350 0.000000 4 H 1.086329 1.771598 1.774256 0.000000 5 C 1.509516 2.136287 2.140196 2.152931 0.000000 6 H 2.158837 2.484680 2.483644 3.065193 1.094682 7 C 2.606750 2.860999 3.528755 2.878424 1.551920 8 H 3.358822 3.892052 4.059503 3.607183 1.975572 9 C 3.528139 3.340573 4.421034 4.000044 2.616983 10 H 4.305544 4.072921 5.288454 4.574942 3.505763 11 H 3.279298 2.772426 4.132981 3.857736 2.783229 12 C 4.471747 4.378439 5.151651 5.127713 3.280038 13 H 4.211598 4.192074 4.686761 5.025357 3.006903 14 H 5.278857 5.003026 5.955265 5.965155 4.234189 15 H 5.061341 5.145457 5.746574 5.601892 3.705405 16 O 2.395705 3.332963 2.667632 2.661973 1.415038 17 O 3.578425 4.350121 3.975859 3.852496 2.226802 18 H 3.485505 4.190542 4.244330 3.035469 2.870171 19 O 3.006766 3.217483 4.047053 2.786807 2.511612 20 O 3.090090 3.649689 3.966120 2.480432 2.831871 6 7 8 9 10 6 H 0.000000 7 C 2.118473 0.000000 8 H 2.395199 1.323226 0.000000 9 C 2.618544 1.507991 2.374681 0.000000 10 H 3.670583 2.116784 2.913662 1.089803 0.000000 11 H 2.678578 2.127153 3.225190 1.094886 1.750937 12 C 2.828554 2.535872 2.718706 1.525796 2.156536 13 H 2.246995 2.812517 2.858940 2.181831 3.075080 14 H 3.707400 3.469612 3.783792 2.158150 2.491908 15 H 3.392493 2.813204 2.534022 2.167935 2.502651 16 O 2.052406 2.349705 1.946858 3.663611 4.437181 17 O 2.544917 2.395873 1.273335 3.506473 4.162700 18 H 3.843252 2.389941 2.199616 3.784391 3.957205 19 O 3.343086 1.368962 2.221416 2.327566 2.348204 20 O 3.875498 2.315950 2.650704 3.629358 3.742495 11 12 13 14 15 11 H 0.000000 12 C 2.161477 0.000000 13 H 2.542320 1.089486 0.000000 14 H 2.478214 1.088805 1.760512 0.000000 15 H 3.070207 1.089454 1.758544 1.764673 0.000000 16 O 4.080931 4.089745 3.765918 5.147248 4.181507 17 O 4.236408 3.575439 3.373621 4.660610 3.324192 18 H 4.420566 4.690987 4.943890 5.672388 4.549751 19 O 2.802368 3.637651 4.110091 4.431675 3.811958 20 O 4.076694 4.790063 5.092474 5.693664 4.835376 16 17 18 19 20 16 O 0.000000 17 O 1.394680 0.000000 18 H 2.473154 2.553017 0.000000 19 O 3.083023 3.248662 1.898162 0.000000 20 O 2.834747 3.215874 0.968949 1.418543 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297486 -0.200487 1.820985 2 1 0 0.698099 0.324962 2.564245 3 1 0 1.769589 -1.052963 2.307024 4 1 0 2.065690 0.470721 1.447551 5 6 0 0.405183 -0.678540 0.701208 6 1 0 -0.366908 -1.357133 1.077656 7 6 0 -0.367150 0.410719 -0.089659 8 1 0 -0.305441 -0.413519 -1.122979 9 6 0 -1.772974 0.729652 0.353035 10 1 0 -2.065819 1.673665 -0.106044 11 1 0 -1.768353 0.897430 1.434979 12 6 0 -2.782219 -0.357799 -0.003234 13 1 0 -2.521385 -1.317926 0.440728 14 1 0 -3.772555 -0.082309 0.355704 15 1 0 -2.837741 -0.497605 -1.082253 16 8 0 1.175471 -1.351826 -0.276378 17 8 0 0.320359 -1.494867 -1.368831 18 1 0 1.513299 0.756993 -1.523473 19 8 0 0.267092 1.593116 -0.361197 20 8 0 1.600774 1.400629 -0.804486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8337579 1.3308796 1.1767808 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 520.0270209158 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 = 520.0143880479 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002968 0.003459 0.001857 Ang= -0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812146966 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000006418 0.000001266 -0.000018835 2 1 0.000001067 -0.000000055 0.000000499 3 1 0.000005970 -0.000000344 -0.000003561 4 1 -0.000004088 -0.000020111 0.000038601 5 6 -0.000033296 0.000014747 0.000038896 6 1 0.000014870 0.000004435 0.000017192 7 6 0.000013272 0.000006503 -0.000069354 8 1 -0.000008079 -0.000032290 -0.000003380 9 6 0.000007641 -0.000013631 -0.000000939 10 1 -0.000003071 -0.000004473 -0.000005391 11 1 0.000001105 -0.000001753 0.000016440 12 6 0.000020136 0.000004253 0.000006418 13 1 -0.000016108 -0.000004643 -0.000020355 14 1 0.000001363 0.000007997 0.000008882 15 1 -0.000004293 0.000003393 0.000002072 16 8 -0.000002320 -0.000015458 -0.000018877 17 8 0.000008642 0.000013148 0.000009031 18 1 -0.000002296 0.000014200 -0.000036946 19 8 -0.000008658 0.000008602 0.000032385 20 8 0.000001728 0.000014214 0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069354 RMS 0.000017202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086406 RMS 0.000019109 Search for a saddle point. Step number 39 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08726 0.00110 0.00147 0.00328 0.00543 Eigenvalues --- 0.00882 0.01400 0.02005 0.02596 0.03220 Eigenvalues --- 0.03436 0.03676 0.03803 0.04366 0.04459 Eigenvalues --- 0.04480 0.04562 0.04970 0.06113 0.07101 Eigenvalues --- 0.07194 0.09191 0.10685 0.11321 0.12082 Eigenvalues --- 0.12299 0.13251 0.14413 0.15115 0.15490 Eigenvalues --- 0.16050 0.17115 0.18655 0.19922 0.21044 Eigenvalues --- 0.23681 0.25566 0.27215 0.27688 0.29474 Eigenvalues --- 0.30184 0.30760 0.31863 0.32713 0.32875 Eigenvalues --- 0.32975 0.33025 0.33127 0.33322 0.33512 Eigenvalues --- 0.33771 0.34498 0.45057 0.46986 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73768 0.58654 0.13939 -0.11138 -0.10612 A19 R6 A33 D20 D27 1 0.08476 -0.06674 0.06536 0.06114 0.05501 RFO step: Lambda0=3.860432807D-12 Lambda=-6.93997466D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242688 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00000 0.00000 0.00001 0.00001 2.05955 R2 2.05783 0.00000 0.00000 0.00001 0.00001 2.05784 R3 2.05286 -0.00003 0.00000 -0.00006 -0.00006 2.05281 R4 2.85257 0.00001 0.00000 0.00000 0.00000 2.85257 R5 2.06865 -0.00001 0.00000 0.00003 0.00003 2.06867 R6 2.93270 0.00003 0.00000 0.00010 0.00010 2.93280 R7 2.67404 0.00002 0.00000 0.00001 0.00001 2.67404 R8 2.50054 0.00001 0.00000 0.00027 0.00027 2.50080 R9 2.84969 -0.00001 0.00000 0.00002 0.00002 2.84971 R10 2.58696 0.00002 0.00000 0.00002 0.00002 2.58699 R11 2.40625 -0.00001 0.00000 -0.00034 -0.00034 2.40591 R12 2.05943 0.00000 0.00000 -0.00001 -0.00001 2.05942 R13 2.06903 0.00001 0.00000 0.00003 0.00003 2.06907 R14 2.88334 -0.00001 0.00000 -0.00003 -0.00003 2.88331 R15 2.05883 -0.00001 0.00000 -0.00001 -0.00001 2.05882 R16 2.05754 0.00000 0.00000 0.00002 0.00002 2.05756 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63556 -0.00001 0.00000 -0.00020 -0.00020 2.63536 R19 1.83105 0.00002 0.00000 0.00002 0.00002 1.83107 R20 2.68066 0.00001 0.00000 0.00002 0.00002 2.68067 A1 1.88753 0.00000 0.00000 -0.00001 -0.00001 1.88752 A2 1.90229 -0.00002 0.00000 -0.00008 -0.00008 1.90222 A3 1.91080 -0.00001 0.00000 0.00001 0.00001 1.91080 A4 1.90767 -0.00002 0.00000 -0.00014 -0.00014 1.90753 A5 1.91713 -0.00001 0.00000 -0.00006 -0.00006 1.91707 A6 1.93765 0.00005 0.00000 0.00028 0.00028 1.93793 A7 1.93707 -0.00003 0.00000 -0.00024 -0.00024 1.93683 A8 2.03748 0.00003 0.00000 0.00022 0.00022 2.03770 A9 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A10 1.83313 0.00000 0.00000 -0.00007 -0.00007 1.83306 A11 1.90346 0.00001 0.00000 0.00008 0.00008 1.90354 A12 1.82637 -0.00001 0.00000 0.00003 0.00003 1.82640 A13 1.50830 0.00000 0.00000 -0.00010 -0.00010 1.50820 A14 2.05193 -0.00003 0.00000 -0.00052 -0.00052 2.05141 A15 2.06774 0.00004 0.00000 0.00003 0.00003 2.06777 A16 1.98719 0.00001 0.00000 0.00013 0.00012 1.98731 A17 1.94068 0.00001 0.00000 0.00062 0.00062 1.94130 A18 1.88333 -0.00003 0.00000 -0.00003 -0.00003 1.88330 A19 2.34995 -0.00001 0.00000 0.00005 0.00005 2.35000 A20 1.88604 -0.00001 0.00000 0.00014 0.00014 1.88618 A21 1.89502 -0.00002 0.00000 -0.00006 -0.00006 1.89496 A22 1.97943 0.00004 0.00000 -0.00003 -0.00003 1.97941 A23 1.85945 0.00001 0.00000 0.00007 0.00007 1.85952 A24 1.91906 -0.00002 0.00000 -0.00014 -0.00014 1.91892 A25 1.92063 0.00000 0.00000 0.00002 0.00002 1.92065 A26 1.95474 0.00004 0.00000 0.00018 0.00018 1.95492 A27 1.92232 -0.00002 0.00000 -0.00005 -0.00005 1.92227 A28 1.93524 0.00000 0.00000 -0.00012 -0.00012 1.93513 A29 1.88220 -0.00001 0.00000 0.00010 0.00010 1.88231 A30 1.87833 -0.00001 0.00000 -0.00010 -0.00010 1.87822 A31 1.88875 0.00001 0.00000 -0.00001 -0.00001 1.88873 A32 1.82987 0.00000 0.00000 0.00002 0.00002 1.82989 A33 1.63383 0.00001 0.00000 0.00009 0.00009 1.63392 A34 1.96099 0.00009 0.00000 -0.00025 -0.00025 1.96074 A35 1.81022 0.00001 0.00000 -0.00024 -0.00024 1.80998 D1 -1.04342 0.00000 0.00000 -0.00054 -0.00054 -1.04395 D2 1.05591 0.00000 0.00000 -0.00066 -0.00066 1.05525 D3 3.13211 0.00001 0.00000 -0.00048 -0.00048 3.13163 D4 1.02677 -0.00001 0.00000 -0.00058 -0.00058 1.02618 D5 3.12610 0.00000 0.00000 -0.00071 -0.00071 3.12539 D6 -1.08089 0.00000 0.00000 -0.00053 -0.00053 -1.08142 D7 3.13872 -0.00001 0.00000 -0.00062 -0.00062 3.13809 D8 -1.04514 0.00000 0.00000 -0.00075 -0.00075 -1.04589 D9 1.03106 0.00000 0.00000 -0.00056 -0.00056 1.03049 D10 2.62974 0.00001 0.00000 -0.00004 -0.00004 2.62970 D11 -1.64425 0.00002 0.00000 -0.00005 -0.00005 -1.64430 D12 0.67118 -0.00001 0.00000 -0.00070 -0.00070 0.67048 D13 -1.49967 0.00000 0.00000 -0.00027 -0.00027 -1.49993 D14 0.50953 0.00001 0.00000 -0.00027 -0.00027 0.50925 D15 2.82496 -0.00002 0.00000 -0.00093 -0.00093 2.82403 D16 0.50419 0.00000 0.00000 -0.00020 -0.00020 0.50399 D17 2.51338 0.00001 0.00000 -0.00020 -0.00020 2.51318 D18 -1.45437 -0.00002 0.00000 -0.00085 -0.00085 -1.45523 D19 -2.93116 -0.00003 0.00000 -0.00018 -0.00018 -2.93134 D20 1.22425 0.00000 0.00000 0.00007 0.00007 1.22432 D21 -0.72972 0.00001 0.00000 0.00010 0.00010 -0.72962 D22 -0.18224 -0.00002 0.00000 0.00025 0.00025 -0.18199 D23 -2.25294 0.00001 0.00000 0.00086 0.00086 -2.25208 D24 1.89842 0.00003 0.00000 0.00034 0.00034 1.89876 D25 2.87448 0.00000 0.00000 -0.00322 -0.00322 2.87126 D26 0.86419 0.00000 0.00000 -0.00334 -0.00334 0.86085 D27 -1.27651 -0.00001 0.00000 -0.00331 -0.00331 -1.27982 D28 -1.68345 -0.00001 0.00000 -0.00354 -0.00354 -1.68699 D29 2.58945 0.00000 0.00000 -0.00367 -0.00367 2.58578 D30 0.44875 -0.00001 0.00000 -0.00364 -0.00364 0.44511 D31 0.47969 0.00000 0.00000 -0.00268 -0.00268 0.47701 D32 -1.53060 0.00000 0.00000 -0.00281 -0.00281 -1.53340 D33 2.61189 -0.00001 0.00000 -0.00278 -0.00278 2.60911 D34 0.76721 0.00005 0.00000 0.00125 0.00125 0.76846 D35 -0.93807 0.00002 0.00000 0.00099 0.00099 -0.93709 D36 -3.12904 0.00002 0.00000 0.00044 0.00044 -3.12860 D37 -0.23093 0.00002 0.00000 -0.00021 -0.00021 -0.23115 D38 1.02897 0.00000 0.00000 -0.00282 -0.00282 1.02615 D39 3.12353 0.00000 0.00000 -0.00260 -0.00260 3.12093 D40 -1.06952 -0.00001 0.00000 -0.00273 -0.00272 -1.07225 D41 -3.14049 0.00000 0.00000 -0.00276 -0.00276 3.13994 D42 -1.04592 0.00000 0.00000 -0.00254 -0.00254 -1.04846 D43 1.04421 -0.00001 0.00000 -0.00266 -0.00266 1.04155 D44 -1.09751 -0.00001 0.00000 -0.00274 -0.00274 -1.10025 D45 0.99706 0.00000 0.00000 -0.00253 -0.00253 0.99453 D46 3.08719 -0.00001 0.00000 -0.00265 -0.00265 3.08454 D47 0.55259 0.00000 0.00000 0.00004 0.00004 0.55263 D48 0.89987 0.00006 0.00000 0.00392 0.00392 0.90379 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012336 0.001800 NO RMS Displacement 0.002427 0.001200 NO Predicted change in Energy=-3.469968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273741 -0.195482 1.845786 2 1 0 0.658667 0.318725 2.584083 3 1 0 1.752503 -1.042890 2.334177 4 1 0 2.036498 0.487889 1.483503 5 6 0 0.400883 -0.682266 0.714508 6 1 0 -0.365126 -1.373547 1.080184 7 6 0 -0.378997 0.398355 -0.080895 8 1 0 -0.293564 -0.421134 -1.116483 9 6 0 -1.794157 0.694037 0.348025 10 1 0 -2.095529 1.636923 -0.107832 11 1 0 -1.804049 0.854184 1.431108 12 6 0 -2.783569 -0.405192 -0.027170 13 1 0 -2.512557 -1.365294 0.410699 14 1 0 -3.781240 -0.147632 0.324729 15 1 0 -2.826880 -0.536179 -1.107856 16 8 0 1.191644 -1.340472 -0.256988 17 8 0 0.350763 -1.492055 -1.359155 18 1 0 1.509870 0.781953 -1.495855 19 8 0 0.240085 1.591431 -0.340504 20 8 0 1.580993 1.420763 -0.770769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089866 0.000000 3 H 1.088962 1.764348 0.000000 4 H 1.086298 1.771528 1.774143 0.000000 5 C 1.509514 2.136293 2.140153 2.153103 0.000000 6 H 2.158673 2.484683 2.483181 3.065193 1.094695 7 C 2.606969 2.860978 3.528889 2.879231 1.551973 8 H 3.358929 3.892085 4.059560 3.607692 1.975594 9 C 3.527964 3.340233 4.420465 4.000715 2.616624 10 H 4.304220 4.070583 5.286979 4.574523 3.505275 11 H 3.278193 2.771469 4.130797 3.858331 2.781353 12 C 4.473669 4.380832 5.153501 5.129597 3.281400 13 H 4.214735 4.197163 4.689824 5.027832 3.007816 14 H 5.279085 5.003493 5.954971 5.965963 4.234136 15 H 5.065093 5.148816 5.751095 5.605024 3.709555 16 O 2.395705 3.332969 2.667819 2.661952 1.415042 17 O 3.578357 4.350041 3.975843 3.852607 2.226734 18 H 3.489656 4.193449 4.249478 3.039799 2.873933 19 O 3.006887 3.216862 4.047341 2.787813 2.511693 20 O 3.090795 3.649685 3.967328 2.481830 2.832214 6 7 8 9 10 6 H 0.000000 7 C 2.118474 0.000000 8 H 2.395320 1.323368 0.000000 9 C 2.617840 1.508004 2.374904 0.000000 10 H 3.669959 2.116898 2.915485 1.089800 0.000000 11 H 2.675151 2.127136 3.224628 1.094904 1.750993 12 C 2.830690 2.535851 2.717900 1.525783 2.156418 13 H 2.249386 2.811441 2.854409 2.181943 3.075076 14 H 3.707210 3.469566 3.783619 2.158113 2.492663 15 H 3.398372 2.814272 2.535941 2.167842 2.501458 16 O 2.052476 2.349775 1.946730 3.663370 4.437638 17 O 2.544979 2.395861 1.273153 3.506301 4.164211 18 H 3.846787 2.391041 2.200845 3.784735 3.956827 19 O 3.343012 1.368974 2.222013 2.327558 2.347615 20 O 3.875767 2.315773 2.650673 3.629251 3.742061 11 12 13 14 15 11 H 0.000000 12 C 2.161496 0.000000 13 H 2.543482 1.089483 0.000000 14 H 2.477296 1.088814 1.760582 0.000000 15 H 3.070119 1.089456 1.758476 1.764673 0.000000 16 O 4.079261 4.090218 3.763978 5.146925 4.185618 17 O 4.234811 3.574842 3.368539 4.660084 3.327801 18 H 4.422035 4.690412 4.942220 5.672257 4.549221 19 O 2.803681 3.636917 4.108962 4.431470 3.810751 20 O 4.077718 4.789201 5.090690 5.693287 4.834520 16 17 18 19 20 16 O 0.000000 17 O 1.394572 0.000000 18 H 2.478053 2.556038 0.000000 19 O 3.083585 3.249274 1.898010 0.000000 20 O 2.835486 3.216235 0.968961 1.418552 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299624 -0.200453 1.820137 2 1 0 0.700981 0.325397 2.563720 3 1 0 1.771777 -1.052980 2.306045 4 1 0 2.067882 0.470356 1.446188 5 6 0 0.406302 -0.678553 0.701196 6 1 0 -0.365284 -1.357210 1.078607 7 6 0 -0.367184 0.410443 -0.089012 8 1 0 -0.306093 -0.413995 -1.122392 9 6 0 -1.772653 0.728365 0.355574 10 1 0 -2.065667 1.673883 -0.100278 11 1 0 -1.767266 0.892603 1.438076 12 6 0 -2.782406 -0.357638 -0.003607 13 1 0 -2.520212 -1.319993 0.434686 14 1 0 -3.771937 -0.084224 0.359144 15 1 0 -2.840533 -0.491933 -1.083191 16 8 0 1.175714 -1.351809 -0.277106 17 8 0 0.319600 -1.495108 -1.368603 18 1 0 1.510034 0.761183 -1.527800 19 8 0 0.266088 1.593375 -0.360540 20 8 0 1.599126 1.401534 -0.806067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8333644 1.3308131 1.1766864 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 520.0051766303 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9925428000 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 -0.000350 -0.000140 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812147367 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000425 -0.000001641 -0.000003602 2 1 -0.000000077 -0.000003060 0.000000507 3 1 0.000001335 -0.000001172 -0.000001982 4 1 -0.000001045 -0.000001418 0.000003192 5 6 -0.000001263 0.000004120 0.000000881 6 1 0.000001499 0.000000076 -0.000000007 7 6 -0.000000958 -0.000003922 -0.000004256 8 1 0.000001831 0.000007133 0.000000268 9 6 0.000000480 -0.000001651 0.000003047 10 1 -0.000000122 0.000000855 0.000003378 11 1 -0.000000660 -0.000003436 0.000002020 12 6 0.000001874 0.000001436 -0.000001374 13 1 -0.000000683 -0.000000966 -0.000001410 14 1 0.000000220 -0.000000078 0.000000907 15 1 -0.000000431 0.000001476 0.000000268 16 8 -0.000000212 0.000011079 -0.000006285 17 8 -0.000001497 -0.000006637 -0.000000714 18 1 -0.000003441 -0.000016633 0.000009208 19 8 -0.000000245 0.000000988 -0.000000721 20 8 0.000002970 0.000013452 -0.000003326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016633 RMS 0.000004074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033935 RMS 0.000005192 Search for a saddle point. Step number 40 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08722 -0.00026 0.00131 0.00272 0.00421 Eigenvalues --- 0.00864 0.01487 0.02054 0.02592 0.03207 Eigenvalues --- 0.03432 0.03659 0.03803 0.04365 0.04459 Eigenvalues --- 0.04481 0.04562 0.04965 0.06112 0.07101 Eigenvalues --- 0.07189 0.09188 0.10683 0.11327 0.12082 Eigenvalues --- 0.12298 0.13249 0.14418 0.15110 0.15491 Eigenvalues --- 0.16051 0.17101 0.18630 0.19926 0.21032 Eigenvalues --- 0.23693 0.25579 0.27213 0.27684 0.29466 Eigenvalues --- 0.30182 0.30711 0.31865 0.32667 0.32861 Eigenvalues --- 0.32968 0.33025 0.33122 0.33305 0.33510 Eigenvalues --- 0.33769 0.34497 0.44751 0.46745 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73773 -0.58692 -0.13885 0.11269 0.10615 A19 R6 A33 D20 D27 1 -0.08445 0.06666 -0.06543 -0.06035 -0.05410 RFO step: Lambda0=8.773953786D-12 Lambda=-2.59503547D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12799637 RMS(Int)= 0.01131279 Iteration 2 RMS(Cart)= 0.01380544 RMS(Int)= 0.00012380 Iteration 3 RMS(Cart)= 0.00014278 RMS(Int)= 0.00005722 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 -0.00010 -0.00010 2.05945 R2 2.05784 0.00000 0.00000 0.00005 0.00005 2.05789 R3 2.05281 0.00000 0.00000 -0.00043 -0.00043 2.05238 R4 2.85257 0.00000 0.00000 -0.00027 -0.00027 2.85230 R5 2.06867 0.00000 0.00000 0.00209 0.00209 2.07076 R6 2.93280 -0.00001 0.00000 -0.00051 -0.00051 2.93229 R7 2.67404 0.00000 0.00000 -0.00270 -0.00266 2.67138 R8 2.50080 0.00000 0.00000 -0.00195 -0.00201 2.49879 R9 2.84971 0.00000 0.00000 0.00075 0.00075 2.85046 R10 2.58699 0.00000 0.00000 -0.00161 -0.00161 2.58538 R11 2.40591 0.00000 0.00000 0.00771 0.00767 2.41358 R12 2.05942 0.00000 0.00000 -0.00069 -0.00069 2.05874 R13 2.06907 0.00000 0.00000 -0.00094 -0.00094 2.06813 R14 2.88331 0.00000 0.00000 0.00104 0.00104 2.88435 R15 2.05882 0.00000 0.00000 0.00128 0.00128 2.06011 R16 2.05756 0.00000 0.00000 -0.00004 -0.00004 2.05752 R17 2.05877 0.00000 0.00000 -0.00003 -0.00003 2.05874 R18 2.63536 0.00000 0.00000 0.00060 0.00065 2.63600 R19 1.83107 0.00001 0.00000 0.00079 0.00079 1.83186 R20 2.68067 0.00000 0.00000 0.00036 0.00036 2.68103 A1 1.88752 0.00000 0.00000 -0.00065 -0.00065 1.88687 A2 1.90222 0.00000 0.00000 0.00067 0.00067 1.90289 A3 1.91080 0.00000 0.00000 0.00007 0.00007 1.91087 A4 1.90753 0.00000 0.00000 0.00009 0.00009 1.90762 A5 1.91707 0.00000 0.00000 -0.00182 -0.00182 1.91524 A6 1.93793 0.00000 0.00000 0.00160 0.00160 1.93954 A7 1.93683 0.00000 0.00000 -0.00182 -0.00183 1.93500 A8 2.03770 0.00000 0.00000 0.00386 0.00388 2.04159 A9 1.91919 0.00000 0.00000 0.00213 0.00217 1.92136 A10 1.83306 0.00000 0.00000 -0.00763 -0.00763 1.82543 A11 1.90354 0.00000 0.00000 0.00111 0.00111 1.90465 A12 1.82640 0.00000 0.00000 0.00221 0.00212 1.82852 A13 1.50820 0.00000 0.00000 0.00102 0.00089 1.50909 A14 2.05141 0.00000 0.00000 -0.01684 -0.01681 2.03460 A15 2.06777 -0.00001 0.00000 0.00662 0.00669 2.07446 A16 1.98731 0.00000 0.00000 -0.00016 -0.00012 1.98719 A17 1.94130 -0.00001 0.00000 -0.00897 -0.00895 1.93235 A18 1.88330 0.00001 0.00000 0.01433 0.01432 1.89761 A19 2.35000 0.00000 0.00000 -0.00112 -0.00147 2.34852 A20 1.88618 0.00000 0.00000 0.01103 0.01106 1.89724 A21 1.89496 0.00000 0.00000 -0.00077 -0.00089 1.89407 A22 1.97941 0.00000 0.00000 -0.01595 -0.01599 1.96342 A23 1.85952 0.00000 0.00000 0.00357 0.00356 1.86308 A24 1.91892 0.00000 0.00000 0.00676 0.00683 1.92574 A25 1.92065 0.00000 0.00000 -0.00331 -0.00340 1.91725 A26 1.95492 0.00000 0.00000 -0.00812 -0.00814 1.94677 A27 1.92227 0.00000 0.00000 0.00715 0.00716 1.92944 A28 1.93513 0.00000 0.00000 -0.00467 -0.00470 1.93043 A29 1.88231 0.00000 0.00000 0.00625 0.00627 1.88857 A30 1.87822 0.00000 0.00000 -0.00168 -0.00174 1.87649 A31 1.88873 0.00000 0.00000 0.00144 0.00145 1.89018 A32 1.82989 0.00000 0.00000 -0.00339 -0.00351 1.82637 A33 1.63392 -0.00001 0.00000 -0.00592 -0.00616 1.62776 A34 1.96074 -0.00003 0.00000 -0.00465 -0.00465 1.95609 A35 1.80998 -0.00001 0.00000 0.00202 0.00202 1.81200 D1 -1.04395 0.00000 0.00000 0.02019 0.02019 -1.02377 D2 1.05525 0.00000 0.00000 0.01132 0.01133 1.06659 D3 3.13163 0.00000 0.00000 0.01857 0.01855 -3.13300 D4 1.02618 0.00000 0.00000 0.01834 0.01834 1.04453 D5 3.12539 0.00000 0.00000 0.00948 0.00949 3.13488 D6 -1.08142 0.00000 0.00000 0.01672 0.01671 -1.06471 D7 3.13809 0.00000 0.00000 0.01829 0.01828 -3.12681 D8 -1.04589 0.00000 0.00000 0.00942 0.00943 -1.03645 D9 1.03049 0.00000 0.00000 0.01666 0.01665 1.04714 D10 2.62970 0.00000 0.00000 -0.00562 -0.00566 2.62404 D11 -1.64430 0.00000 0.00000 -0.00820 -0.00818 -1.65248 D12 0.67048 0.00001 0.00000 0.00309 0.00310 0.67358 D13 -1.49993 0.00000 0.00000 -0.01143 -0.01146 -1.51140 D14 0.50925 0.00000 0.00000 -0.01400 -0.01398 0.49527 D15 2.82403 0.00000 0.00000 -0.00272 -0.00270 2.82133 D16 0.50399 0.00000 0.00000 -0.01241 -0.01249 0.49150 D17 2.51318 0.00000 0.00000 -0.01499 -0.01501 2.49817 D18 -1.45523 0.00001 0.00000 -0.00370 -0.00373 -1.45896 D19 -2.93134 -0.00001 0.00000 -0.01579 -0.01579 -2.94712 D20 1.22432 0.00000 0.00000 -0.01560 -0.01561 1.20871 D21 -0.72962 0.00000 0.00000 -0.00843 -0.00840 -0.73801 D22 -0.18199 0.00000 0.00000 0.04354 0.04352 -0.13847 D23 -2.25208 0.00000 0.00000 0.06172 0.06171 -2.19037 D24 1.89876 0.00000 0.00000 0.04982 0.04981 1.94857 D25 2.87126 0.00000 0.00000 -0.20243 -0.20239 2.66887 D26 0.86085 0.00000 0.00000 -0.21201 -0.21198 0.64887 D27 -1.27982 0.00000 0.00000 -0.19641 -0.19642 -1.47624 D28 -1.68699 0.00000 0.00000 -0.21016 -0.21019 -1.89718 D29 2.58578 0.00000 0.00000 -0.21974 -0.21978 2.36600 D30 0.44511 0.00000 0.00000 -0.20414 -0.20421 0.24090 D31 0.47701 0.00000 0.00000 -0.21109 -0.21105 0.26596 D32 -1.53340 0.00000 0.00000 -0.22067 -0.22064 -1.75404 D33 2.60911 0.00000 0.00000 -0.20507 -0.20507 2.40404 D34 0.76846 -0.00001 0.00000 -0.02189 -0.02201 0.74645 D35 -0.93709 -0.00001 0.00000 -0.02084 -0.02078 -0.95786 D36 -3.12860 -0.00001 0.00000 -0.02473 -0.02467 3.12991 D37 -0.23115 0.00000 0.00000 -0.04957 -0.04955 -0.28070 D38 1.02615 0.00000 0.00000 -0.14065 -0.14061 0.88554 D39 3.12093 0.00000 0.00000 -0.13324 -0.13322 2.98771 D40 -1.07225 0.00000 0.00000 -0.12980 -0.12979 -1.20203 D41 3.13994 0.00000 0.00000 -0.13248 -0.13247 3.00748 D42 -1.04846 0.00000 0.00000 -0.12507 -0.12508 -1.17354 D43 1.04155 0.00000 0.00000 -0.12163 -0.12165 0.91990 D44 -1.10025 0.00000 0.00000 -0.12608 -0.12608 -1.22633 D45 0.99453 0.00000 0.00000 -0.11867 -0.11869 0.87584 D46 3.08454 0.00000 0.00000 -0.11522 -0.11526 2.96928 D47 0.55263 0.00000 0.00000 0.02407 0.02401 0.57663 D48 0.90379 -0.00003 0.00000 -0.07083 -0.07083 0.83296 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.714335 0.001800 NO RMS Displacement 0.132624 0.001200 NO Predicted change in Energy=-8.065248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320628 -0.123295 1.846539 2 1 0 0.720889 0.408507 2.584909 3 1 0 1.824770 -0.947044 2.349707 4 1 0 2.063037 0.555890 1.437770 5 6 0 0.420964 -0.662951 0.761378 6 1 0 -0.335646 -1.335830 1.180369 7 6 0 -0.389989 0.373531 -0.060719 8 1 0 -0.318736 -0.487066 -1.062111 9 6 0 -1.797280 0.652242 0.405240 10 1 0 -2.071523 1.662532 0.103615 11 1 0 -1.811017 0.635137 1.499426 12 6 0 -2.804025 -0.356304 -0.141561 13 1 0 -2.478104 -1.381909 0.032689 14 1 0 -3.774927 -0.222647 0.332727 15 1 0 -2.928128 -0.229868 -1.216499 16 8 0 1.185248 -1.365446 -0.198171 17 8 0 0.305553 -1.583870 -1.258460 18 1 0 1.482495 0.651607 -1.471149 19 8 0 0.203805 1.558972 -0.398204 20 8 0 1.541967 1.379931 -0.834199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089812 0.000000 3 H 1.088991 1.763914 0.000000 4 H 1.086073 1.771725 1.774038 0.000000 5 C 1.509370 2.136174 2.138730 2.153945 0.000000 6 H 2.158071 2.476229 2.487148 3.065704 1.095801 7 C 2.609727 2.869603 3.529763 2.880287 1.551703 8 H 3.358584 3.896617 4.055453 3.606938 1.975653 9 C 3.521385 3.339393 4.411113 3.997180 2.603301 10 H 4.211134 3.940428 5.199608 4.483215 3.471746 11 H 3.240819 2.764089 4.055271 3.875355 2.685421 12 C 4.584713 4.521459 5.289719 5.197563 3.363017 13 H 4.393692 4.466876 4.906364 5.133350 3.074490 14 H 5.316595 5.067845 5.995796 5.992417 4.240651 15 H 5.238844 5.307877 5.985166 5.707389 3.913564 16 O 2.396269 3.332878 2.660025 2.671769 1.413635 17 O 3.578361 4.348971 3.966413 3.864838 2.222871 18 H 3.410825 4.134096 4.155933 2.967827 2.799837 19 O 3.019302 3.238814 4.056928 2.798878 2.515697 20 O 3.081401 3.648032 3.953738 2.472327 2.824160 6 7 8 9 10 6 H 0.000000 7 C 2.113094 0.000000 8 H 2.397791 1.322305 0.000000 9 C 2.586432 1.508399 2.374285 0.000000 10 H 3.628063 2.125109 3.008646 1.089437 0.000000 11 H 2.482585 2.126454 3.169812 1.094406 1.752624 12 C 2.966456 2.523244 2.653520 1.526332 2.161566 13 H 2.430930 2.729564 2.581124 2.177174 3.072289 14 H 3.712994 3.459485 3.736408 2.163741 2.551074 15 H 3.699877 2.853431 2.626578 2.164942 2.461230 16 O 2.052893 2.350384 1.944200 3.651116 4.457161 17 O 2.533880 2.397870 1.277212 3.491418 4.247925 18 H 3.779695 2.360686 2.169867 3.778593 4.016578 19 O 3.341075 1.368122 2.213615 2.339236 2.332309 20 O 3.867722 2.311616 2.645720 3.635425 3.743885 11 12 13 14 15 11 H 0.000000 12 C 2.159133 0.000000 13 H 2.581627 1.090162 0.000000 14 H 2.440066 1.088791 1.765123 0.000000 15 H 3.061441 1.089441 1.757894 1.765566 0.000000 16 O 3.982684 4.115321 3.670656 5.117732 4.387071 17 O 4.124293 3.524749 3.075159 4.586407 3.505963 18 H 4.435291 4.599776 4.699263 5.626614 4.505047 19 O 2.917872 3.575078 4.003385 4.420264 3.698454 20 O 4.152472 4.730952 4.953810 5.674447 4.766483 16 17 18 19 20 16 O 0.000000 17 O 1.394913 0.000000 18 H 2.403608 2.535307 0.000000 19 O 3.091192 3.260038 1.899888 0.000000 20 O 2.840576 3.239264 0.969380 1.418741 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437444 -0.077276 1.755109 2 1 0 0.878133 0.462439 2.519026 3 1 0 1.971096 -0.893573 2.239645 4 1 0 2.154067 0.598332 1.297332 5 6 0 0.480433 -0.632414 0.728391 6 1 0 -0.249821 -1.301620 1.197084 7 6 0 -0.377876 0.391944 -0.060139 8 1 0 -0.359907 -0.480971 -1.053208 9 6 0 -1.757900 0.673440 0.479822 10 1 0 -2.051346 1.679281 0.181416 11 1 0 -1.710792 0.670010 1.573208 12 6 0 -2.790589 -0.344038 0.002349 13 1 0 -2.452578 -1.366677 0.170905 14 1 0 -3.734026 -0.206542 0.528170 15 1 0 -2.974567 -0.231341 -1.065514 16 8 0 1.192234 -1.345225 -0.263377 17 8 0 0.255630 -1.578802 -1.270351 18 1 0 1.412579 0.656362 -1.575789 19 8 0 0.192882 1.574340 -0.444759 20 8 0 1.505266 1.392732 -0.952197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8405265 1.3281174 1.1750360 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 520.1443354183 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 = 520.1316928225 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 0.018851 -0.022304 -0.008155 Ang= 3.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.811602790 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053917 -0.000034552 0.000199103 2 1 0.000007470 0.000102109 -0.000050287 3 1 -0.000018608 -0.000010627 0.000018387 4 1 0.000066242 0.000131287 -0.000091668 5 6 -0.000245618 -0.000561492 0.000415313 6 1 0.000153968 -0.000224259 -0.000416281 7 6 0.000359047 0.000902747 -0.000002652 8 1 -0.000996341 -0.001220576 0.000156845 9 6 -0.000120071 0.000289806 -0.000181932 10 1 -0.000151764 -0.000046410 -0.000168918 11 1 0.000256644 0.000345924 -0.000189158 12 6 -0.000389411 -0.000261803 0.000055907 13 1 -0.000171366 0.000099033 0.000538156 14 1 -0.000111600 0.000119024 -0.000258767 15 1 0.000147972 -0.000215394 -0.000103396 16 8 0.000490398 -0.000389672 0.000495659 17 8 0.000239411 0.000964451 -0.000706168 18 1 0.000312829 0.000550155 -0.000287513 19 8 0.000322355 -0.000634124 0.001307094 20 8 -0.000097642 0.000094373 -0.000729725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307094 RMS 0.000425009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761765 RMS 0.000417747 Search for a saddle point. Step number 41 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 13 14 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08723 0.00128 0.00177 0.00316 0.00635 Eigenvalues --- 0.00790 0.01245 0.01935 0.02592 0.03222 Eigenvalues --- 0.03431 0.03662 0.03803 0.04365 0.04459 Eigenvalues --- 0.04481 0.04562 0.04963 0.06105 0.07101 Eigenvalues --- 0.07189 0.09187 0.10687 0.11324 0.12081 Eigenvalues --- 0.12299 0.13246 0.14416 0.15111 0.15492 Eigenvalues --- 0.16050 0.17111 0.18631 0.19927 0.21028 Eigenvalues --- 0.23693 0.25567 0.27213 0.27682 0.29485 Eigenvalues --- 0.30182 0.30708 0.31864 0.32674 0.32863 Eigenvalues --- 0.32970 0.33025 0.33123 0.33305 0.33510 Eigenvalues --- 0.33769 0.34496 0.44789 0.46781 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73639 0.58721 0.13797 -0.11633 -0.10572 A19 R6 A33 D20 D48 1 0.08447 -0.06750 0.06404 0.06221 -0.06043 RFO step: Lambda0=3.189271288D-06 Lambda=-8.66875845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08941206 RMS(Int)= 0.00514725 Iteration 2 RMS(Cart)= 0.00599491 RMS(Int)= 0.00004751 Iteration 3 RMS(Cart)= 0.00002469 RMS(Int)= 0.00004369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00001 0.00000 0.00007 0.00007 2.05951 R2 2.05789 0.00001 0.00000 -0.00006 -0.00006 2.05784 R3 2.05238 0.00016 0.00000 0.00054 0.00054 2.05292 R4 2.85230 0.00012 0.00000 0.00011 0.00011 2.85241 R5 2.07076 -0.00013 0.00000 -0.00148 -0.00148 2.06928 R6 2.93229 0.00062 0.00000 0.00109 0.00109 2.93338 R7 2.67138 0.00013 0.00000 0.00191 0.00195 2.67333 R8 2.49879 0.00040 0.00000 0.00066 0.00060 2.49940 R9 2.85046 0.00047 0.00000 0.00013 0.00013 2.85059 R10 2.58538 0.00017 0.00000 0.00119 0.00119 2.58657 R11 2.41358 -0.00031 0.00000 -0.00480 -0.00483 2.40875 R12 2.05874 0.00004 0.00000 0.00047 0.00047 2.05920 R13 2.06813 -0.00020 0.00000 0.00042 0.00042 2.06855 R14 2.88435 0.00043 0.00000 -0.00032 -0.00032 2.88403 R15 2.06011 -0.00006 0.00000 -0.00085 -0.00085 2.05926 R16 2.05752 0.00000 0.00000 0.00004 0.00004 2.05755 R17 2.05874 0.00006 0.00000 0.00004 0.00004 2.05878 R18 2.63600 0.00046 0.00000 -0.00073 -0.00068 2.63532 R19 1.83186 -0.00024 0.00000 -0.00076 -0.00076 1.83111 R20 2.68103 0.00044 0.00000 -0.00022 -0.00022 2.68082 A1 1.88687 0.00002 0.00000 0.00074 0.00074 1.88761 A2 1.90289 -0.00002 0.00000 -0.00065 -0.00065 1.90224 A3 1.91087 0.00000 0.00000 0.00007 0.00007 1.91094 A4 1.90762 0.00004 0.00000 -0.00006 -0.00006 1.90756 A5 1.91524 0.00003 0.00000 0.00177 0.00177 1.91702 A6 1.93954 -0.00007 0.00000 -0.00182 -0.00182 1.93771 A7 1.93500 0.00022 0.00000 0.00301 0.00300 1.93800 A8 2.04159 -0.00027 0.00000 -0.00399 -0.00397 2.03762 A9 1.92136 0.00002 0.00000 -0.00166 -0.00163 1.91973 A10 1.82543 0.00001 0.00000 0.00545 0.00545 1.83088 A11 1.90465 -0.00016 0.00000 -0.00116 -0.00117 1.90349 A12 1.82852 0.00016 0.00000 -0.00157 -0.00164 1.82687 A13 1.50909 -0.00028 0.00000 -0.00150 -0.00161 1.50748 A14 2.03460 0.00052 0.00000 0.01279 0.01281 2.04741 A15 2.07446 0.00037 0.00000 -0.00509 -0.00504 2.06942 A16 1.98719 0.00008 0.00000 0.00083 0.00088 1.98807 A17 1.93235 0.00040 0.00000 0.00820 0.00822 1.94057 A18 1.89761 -0.00089 0.00000 -0.01183 -0.01185 1.88576 A19 2.34852 0.00016 0.00000 0.00209 0.00180 2.35033 A20 1.89724 -0.00046 0.00000 -0.00873 -0.00871 1.88853 A21 1.89407 -0.00009 0.00000 0.00116 0.00110 1.89517 A22 1.96342 0.00073 0.00000 0.01165 0.01163 1.97506 A23 1.86308 0.00008 0.00000 -0.00256 -0.00256 1.86052 A24 1.92574 -0.00003 0.00000 -0.00402 -0.00399 1.92175 A25 1.91725 -0.00027 0.00000 0.00176 0.00171 1.91897 A26 1.94677 -0.00024 0.00000 0.00465 0.00463 1.95141 A27 1.92944 0.00011 0.00000 -0.00469 -0.00468 1.92475 A28 1.93043 0.00014 0.00000 0.00376 0.00375 1.93418 A29 1.88857 -0.00004 0.00000 -0.00467 -0.00466 1.88391 A30 1.87649 0.00012 0.00000 0.00178 0.00176 1.87824 A31 1.89018 -0.00009 0.00000 -0.00098 -0.00097 1.88921 A32 1.82637 -0.00029 0.00000 0.00268 0.00259 1.82896 A33 1.62776 0.00024 0.00000 0.00506 0.00487 1.63263 A34 1.95609 0.00276 0.00000 0.00489 0.00489 1.96098 A35 1.81200 0.00070 0.00000 -0.00131 -0.00131 1.81069 D1 -1.02377 -0.00007 0.00000 -0.01306 -0.01306 -1.03682 D2 1.06659 -0.00008 0.00000 -0.00625 -0.00624 1.06035 D3 -3.13300 -0.00003 0.00000 -0.01246 -0.01247 3.13771 D4 1.04453 -0.00002 0.00000 -0.01105 -0.01105 1.03348 D5 3.13488 -0.00003 0.00000 -0.00424 -0.00423 3.13065 D6 -1.06471 0.00001 0.00000 -0.01046 -0.01047 -1.07518 D7 -3.12681 0.00000 0.00000 -0.01113 -0.01113 -3.13794 D8 -1.03645 -0.00001 0.00000 -0.00433 -0.00432 -1.04077 D9 1.04714 0.00004 0.00000 -0.01054 -0.01055 1.03659 D10 2.62404 0.00020 0.00000 0.00672 0.00669 2.63073 D11 -1.65248 0.00022 0.00000 0.00898 0.00898 -1.64349 D12 0.67358 -0.00016 0.00000 -0.00110 -0.00109 0.67250 D13 -1.51140 0.00031 0.00000 0.01228 0.01225 -1.49914 D14 0.49527 0.00034 0.00000 0.01454 0.01455 0.50982 D15 2.82133 -0.00005 0.00000 0.00447 0.00448 2.82581 D16 0.49150 0.00021 0.00000 0.01259 0.01252 0.50402 D17 2.49817 0.00024 0.00000 0.01484 0.01482 2.51298 D18 -1.45896 -0.00015 0.00000 0.00477 0.00475 -1.45421 D19 -2.94712 0.00025 0.00000 0.01249 0.01249 -2.93463 D20 1.20871 0.00007 0.00000 0.01057 0.01056 1.21927 D21 -0.73801 0.00004 0.00000 0.00559 0.00562 -0.73239 D22 -0.13847 -0.00032 0.00000 -0.03946 -0.03947 -0.17794 D23 -2.19037 -0.00078 0.00000 -0.05303 -0.05303 -2.24339 D24 1.94857 0.00002 0.00000 -0.04437 -0.04438 1.90418 D25 2.66887 0.00029 0.00000 0.13424 0.13427 2.80314 D26 0.64887 0.00048 0.00000 0.14132 0.14134 0.79021 D27 -1.47624 0.00041 0.00000 0.13071 0.13071 -1.34552 D28 -1.89718 0.00027 0.00000 0.13952 0.13950 -1.75768 D29 2.36600 0.00046 0.00000 0.14660 0.14657 2.51257 D30 0.24090 0.00038 0.00000 0.13599 0.13594 0.37684 D31 0.26596 0.00016 0.00000 0.14177 0.14180 0.40776 D32 -1.75404 0.00035 0.00000 0.14885 0.14887 -1.60517 D33 2.40404 0.00028 0.00000 0.13825 0.13825 2.54229 D34 0.74645 0.00065 0.00000 0.02200 0.02191 0.76836 D35 -0.95786 0.00057 0.00000 0.02119 0.02124 -0.93662 D36 3.12991 0.00083 0.00000 0.02288 0.02292 -3.13036 D37 -0.28070 0.00034 0.00000 0.04396 0.04398 -0.23672 D38 0.88554 0.00041 0.00000 0.09502 0.09504 0.98058 D39 2.98771 0.00027 0.00000 0.08904 0.08905 3.07676 D40 -1.20203 0.00032 0.00000 0.08721 0.08721 -1.11482 D41 3.00748 0.00031 0.00000 0.08898 0.08899 3.09647 D42 -1.17354 0.00017 0.00000 0.08300 0.08300 -1.09054 D43 0.91990 0.00022 0.00000 0.08117 0.08116 1.00106 D44 -1.22633 0.00022 0.00000 0.08451 0.08451 -1.14183 D45 0.87584 0.00009 0.00000 0.07852 0.07851 0.95435 D46 2.96928 0.00014 0.00000 0.07670 0.07668 3.04595 D47 0.57663 -0.00016 0.00000 -0.02041 -0.02043 0.55620 D48 0.83296 0.00093 0.00000 0.06082 0.06082 0.89378 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.485517 0.001800 NO RMS Displacement 0.089961 0.001200 NO Predicted change in Energy=-5.435855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287635 -0.172476 1.849683 2 1 0 0.675483 0.345667 2.587630 3 1 0 1.777183 -1.010659 2.343268 4 1 0 2.041924 0.512316 1.472486 5 6 0 0.408417 -0.678672 0.732044 6 1 0 -0.354327 -1.366092 1.112489 7 6 0 -0.381327 0.387831 -0.073219 8 1 0 -0.301186 -0.446904 -1.096024 9 6 0 -1.793933 0.681452 0.367007 10 1 0 -2.083087 1.649922 -0.040260 11 1 0 -1.805480 0.784400 1.456722 12 6 0 -2.792223 -0.388842 -0.065497 13 1 0 -2.504395 -1.378045 0.289614 14 1 0 -3.781189 -0.164792 0.331055 15 1 0 -2.862950 -0.436133 -1.151632 16 8 0 1.193507 -1.349104 -0.235136 17 8 0 0.342619 -1.522652 -1.326302 18 1 0 1.494842 0.749286 -1.505509 19 8 0 0.230399 1.578801 -0.357583 20 8 0 1.568069 1.406813 -0.797542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089847 0.000000 3 H 1.088960 1.764391 0.000000 4 H 1.086357 1.771575 1.774205 0.000000 5 C 1.509429 2.136304 2.140041 2.152917 0.000000 6 H 2.159679 2.483278 2.486862 3.065947 1.095018 7 C 2.607092 2.863345 3.529072 2.876951 1.552280 8 H 3.358102 3.892474 4.057852 3.606592 1.974610 9 C 3.524710 3.337954 4.418338 3.995559 2.614104 10 H 4.272561 4.026983 5.259427 4.538531 3.496626 11 H 3.261501 2.761633 4.104104 3.857045 2.750832 12 C 4.512202 4.427593 5.202718 5.152326 3.311219 13 H 4.273956 4.285287 4.762812 5.063760 3.028092 14 H 5.291433 5.021417 5.971598 5.972436 4.240008 15 H 5.128816 5.207091 5.837399 5.642990 3.782711 16 O 2.395784 3.332957 2.665218 2.664708 1.414666 17 O 3.578115 4.349744 3.973141 3.855119 2.225627 18 H 3.485670 4.193810 4.241486 3.037089 2.868105 19 O 3.009442 3.223817 4.048757 2.787143 2.512999 20 O 3.095254 3.658159 3.968952 2.485496 2.834373 6 7 8 9 10 6 H 0.000000 7 C 2.117282 0.000000 8 H 2.392752 1.322624 0.000000 9 C 2.611637 1.508466 2.375277 0.000000 10 H 3.662483 2.118949 2.947284 1.089683 0.000000 11 H 2.617051 2.127486 3.208663 1.094627 1.751327 12 C 2.878543 2.532924 2.696409 1.526162 2.158719 13 H 2.302186 2.785208 2.764263 2.179971 3.074882 14 H 3.714451 3.468125 3.771812 2.160233 2.512889 15 H 3.504891 2.828488 2.562391 2.167500 2.488967 16 O 2.052358 2.350162 1.946587 3.662039 4.446144 17 O 2.541249 2.396718 1.274655 3.505741 4.195613 18 H 3.840334 2.387910 2.196421 3.785097 3.969846 19 O 3.342965 1.368752 2.220666 2.329848 2.336230 20 O 3.877218 2.315839 2.649428 3.631168 3.736778 11 12 13 14 15 11 H 0.000000 12 C 2.160396 0.000000 13 H 2.554758 1.089712 0.000000 14 H 2.464045 1.088809 1.761790 0.000000 15 H 3.067809 1.089462 1.758678 1.764978 0.000000 16 O 4.050697 4.103282 3.735061 5.144975 4.257737 17 O 4.205001 3.564041 3.276825 4.647193 3.389204 18 H 4.434881 4.663464 4.872566 5.660831 4.529989 19 O 2.840348 3.618450 4.079327 4.428000 3.776147 20 O 4.104866 4.772045 5.051960 5.688429 4.812043 16 17 18 19 20 16 O 0.000000 17 O 1.394551 0.000000 18 H 2.471415 2.553710 0.000000 19 O 3.084671 3.251157 1.898590 0.000000 20 O 2.837547 3.219173 0.968979 1.418627 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341282 -0.166073 1.804112 2 1 0 0.751435 0.357595 2.556189 3 1 0 1.837365 -1.006703 2.286892 4 1 0 2.090496 0.512841 1.406715 5 6 0 0.430798 -0.668242 0.709937 6 1 0 -0.326804 -1.349720 1.110800 7 6 0 -0.371663 0.402200 -0.077327 8 1 0 -0.322969 -0.434914 -1.100167 9 6 0 -1.770714 0.706308 0.397694 10 1 0 -2.063411 1.676002 -0.004092 11 1 0 -1.754143 0.811304 1.487148 12 6 0 -2.786842 -0.357887 -0.007454 13 1 0 -2.496923 -1.348399 0.342267 14 1 0 -3.763969 -0.126335 0.413393 15 1 0 -2.885189 -0.406656 -1.091371 16 8 0 1.186721 -1.345796 -0.275346 17 8 0 0.307489 -1.515471 -1.344428 18 1 0 1.470304 0.748174 -1.557048 19 8 0 0.240822 1.588426 -0.379340 20 8 0 1.565797 1.406462 -0.852449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8339453 1.3282113 1.1760017 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9126126653 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8999744892 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.014798 0.015666 0.004404 Ang= -2.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812105482 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000670 0.000003910 0.000005755 2 1 0.000003634 0.000009559 -0.000005022 3 1 -0.000009271 -0.000001818 0.000009770 4 1 0.000002712 -0.000003692 -0.000038597 5 6 -0.000099764 -0.000016396 -0.000084566 6 1 -0.000044535 -0.000011180 0.000033995 7 6 0.000021962 -0.000004394 -0.000108505 8 1 -0.000162739 0.000029937 -0.000031449 9 6 0.000016318 -0.000025191 -0.000038842 10 1 -0.000139376 -0.000073858 -0.000050212 11 1 0.000115531 0.000084221 0.000046515 12 6 0.000111082 -0.000024847 0.000134750 13 1 -0.000022638 -0.000009942 0.000038918 14 1 -0.000015119 0.000062791 -0.000068103 15 1 0.000091086 -0.000066281 0.000006044 16 8 -0.000059033 -0.000085476 0.000015455 17 8 0.000142236 0.000076253 -0.000028289 18 1 -0.000006085 0.000125878 -0.000072580 19 8 0.000068303 0.000050607 0.000117932 20 8 -0.000014974 -0.000120083 0.000117032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162739 RMS 0.000068172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246229 RMS 0.000062200 Search for a saddle point. Step number 42 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 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08724 0.00016 0.00195 0.00301 0.00523 Eigenvalues --- 0.00760 0.01287 0.01918 0.02598 0.03243 Eigenvalues --- 0.03427 0.03653 0.03806 0.04365 0.04460 Eigenvalues --- 0.04484 0.04561 0.04961 0.06108 0.07102 Eigenvalues --- 0.07186 0.09199 0.10679 0.11326 0.12082 Eigenvalues --- 0.12298 0.13246 0.14417 0.15112 0.15492 Eigenvalues --- 0.16050 0.17121 0.18604 0.19945 0.20996 Eigenvalues --- 0.23690 0.25563 0.27211 0.27692 0.29488 Eigenvalues --- 0.30176 0.30642 0.31860 0.32654 0.32856 Eigenvalues --- 0.32966 0.33026 0.33120 0.33296 0.33508 Eigenvalues --- 0.33767 0.34496 0.44665 0.46756 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73726 -0.58568 -0.13919 0.11911 0.10534 A19 R6 A33 D48 D20 1 -0.08452 0.06712 -0.06409 0.06147 -0.05874 RFO step: Lambda0=4.686546225D-08 Lambda=-8.38241577D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03736165 RMS(Int)= 0.00074158 Iteration 2 RMS(Cart)= 0.00086771 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00000 0.00000 0.00012 0.00012 2.05963 R2 2.05784 0.00000 0.00000 -0.00012 -0.00012 2.05771 R3 2.05292 0.00001 0.00000 -0.00011 -0.00011 2.05280 R4 2.85241 -0.00001 0.00000 0.00029 0.00029 2.85270 R5 2.06928 0.00005 0.00000 -0.00031 -0.00031 2.06897 R6 2.93338 -0.00010 0.00000 -0.00113 -0.00113 2.93226 R7 2.67333 0.00000 0.00000 0.00043 0.00043 2.67376 R8 2.49940 0.00001 0.00000 0.00196 0.00196 2.50136 R9 2.85059 -0.00014 0.00000 -0.00128 -0.00128 2.84930 R10 2.58657 0.00003 0.00000 0.00063 0.00063 2.58720 R11 2.40875 0.00005 0.00000 -0.00373 -0.00373 2.40502 R12 2.05920 -0.00001 0.00000 0.00014 0.00014 2.05935 R13 2.06855 0.00005 0.00000 0.00075 0.00075 2.06929 R14 2.88403 -0.00011 0.00000 -0.00103 -0.00103 2.88300 R15 2.05926 0.00002 0.00000 -0.00036 -0.00036 2.05890 R16 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R17 2.05878 -0.00001 0.00000 0.00000 0.00000 2.05878 R18 2.63532 -0.00003 0.00000 -0.00020 -0.00020 2.63512 R19 1.83111 -0.00003 0.00000 -0.00020 -0.00020 1.83090 R20 2.68082 -0.00003 0.00000 -0.00020 -0.00020 2.68061 A1 1.88761 0.00000 0.00000 0.00017 0.00017 1.88778 A2 1.90224 0.00002 0.00000 -0.00092 -0.00092 1.90131 A3 1.91094 0.00001 0.00000 -0.00006 -0.00006 1.91088 A4 1.90756 0.00002 0.00000 0.00074 0.00074 1.90829 A5 1.91702 0.00002 0.00000 0.00135 0.00135 1.91837 A6 1.93771 -0.00006 0.00000 -0.00126 -0.00126 1.93645 A7 1.93800 0.00003 0.00000 -0.00171 -0.00172 1.93629 A8 2.03762 -0.00004 0.00000 -0.00015 -0.00015 2.03747 A9 1.91973 -0.00001 0.00000 -0.00049 -0.00049 1.91924 A10 1.83088 -0.00001 0.00000 0.00157 0.00157 1.83245 A11 1.90349 0.00000 0.00000 0.00066 0.00066 1.90415 A12 1.82687 0.00003 0.00000 0.00038 0.00037 1.82724 A13 1.50748 0.00003 0.00000 0.00104 0.00104 1.50852 A14 2.04741 -0.00014 0.00000 0.00124 0.00124 2.04866 A15 2.06942 0.00002 0.00000 -0.00124 -0.00124 2.06817 A16 1.98807 -0.00001 0.00000 -0.00154 -0.00154 1.98653 A17 1.94057 0.00003 0.00000 0.00201 0.00201 1.94259 A18 1.88576 0.00007 0.00000 -0.00105 -0.00105 1.88471 A19 2.35033 -0.00006 0.00000 -0.00030 -0.00030 2.35003 A20 1.88853 0.00010 0.00000 -0.00056 -0.00056 1.88797 A21 1.89517 0.00003 0.00000 -0.00071 -0.00071 1.89445 A22 1.97506 -0.00019 0.00000 0.00236 0.00235 1.97741 A23 1.86052 -0.00002 0.00000 -0.00058 -0.00058 1.85994 A24 1.92175 0.00003 0.00000 -0.00259 -0.00259 1.91916 A25 1.91897 0.00006 0.00000 0.00190 0.00189 1.92086 A26 1.95141 0.00001 0.00000 0.00337 0.00337 1.95478 A27 1.92475 -0.00002 0.00000 -0.00176 -0.00176 1.92299 A28 1.93418 -0.00002 0.00000 0.00013 0.00012 1.93430 A29 1.88391 0.00002 0.00000 -0.00071 -0.00071 1.88320 A30 1.87824 -0.00001 0.00000 -0.00086 -0.00086 1.87738 A31 1.88921 0.00002 0.00000 -0.00025 -0.00025 1.88896 A32 1.82896 0.00001 0.00000 0.00129 0.00129 1.83025 A33 1.63263 0.00002 0.00000 0.00160 0.00160 1.63423 A34 1.96098 0.00003 0.00000 -0.00198 -0.00198 1.95900 A35 1.81069 0.00002 0.00000 -0.00181 -0.00181 1.80888 D1 -1.03682 0.00000 0.00000 -0.03966 -0.03966 -1.07648 D2 1.06035 -0.00002 0.00000 -0.03905 -0.03905 1.02129 D3 3.13771 -0.00002 0.00000 -0.03905 -0.03905 3.09866 D4 1.03348 0.00001 0.00000 -0.03868 -0.03868 0.99480 D5 3.13065 -0.00001 0.00000 -0.03807 -0.03807 3.09258 D6 -1.07518 -0.00001 0.00000 -0.03806 -0.03806 -1.11324 D7 -3.13794 0.00001 0.00000 -0.03767 -0.03767 3.10757 D8 -1.04077 -0.00001 0.00000 -0.03707 -0.03707 -1.07784 D9 1.03659 -0.00001 0.00000 -0.03706 -0.03706 0.99953 D10 2.63073 0.00000 0.00000 -0.00330 -0.00330 2.62743 D11 -1.64349 -0.00001 0.00000 -0.00428 -0.00428 -1.64778 D12 0.67250 -0.00005 0.00000 -0.00601 -0.00601 0.66649 D13 -1.49914 0.00000 0.00000 -0.00440 -0.00440 -1.50354 D14 0.50982 -0.00001 0.00000 -0.00538 -0.00538 0.50444 D15 2.82581 -0.00005 0.00000 -0.00711 -0.00711 2.81871 D16 0.50402 0.00001 0.00000 -0.00286 -0.00286 0.50116 D17 2.51298 0.00000 0.00000 -0.00385 -0.00384 2.50914 D18 -1.45421 -0.00004 0.00000 -0.00557 -0.00557 -1.45978 D19 -2.93463 0.00006 0.00000 0.00541 0.00541 -2.92922 D20 1.21927 0.00002 0.00000 0.00742 0.00742 1.22669 D21 -0.73239 0.00002 0.00000 0.00518 0.00518 -0.72721 D22 -0.17794 -0.00007 0.00000 -0.00048 -0.00048 -0.17842 D23 -2.24339 0.00007 0.00000 -0.00209 -0.00209 -2.24548 D24 1.90418 -0.00003 0.00000 -0.00111 -0.00111 1.90308 D25 2.80314 0.00013 0.00000 0.05804 0.05804 2.86118 D26 0.79021 0.00009 0.00000 0.05939 0.05939 0.84960 D27 -1.34552 0.00011 0.00000 0.05590 0.05590 -1.28962 D28 -1.75768 0.00009 0.00000 0.05908 0.05908 -1.69861 D29 2.51257 0.00005 0.00000 0.06043 0.06042 2.57300 D30 0.37684 0.00007 0.00000 0.05694 0.05694 0.43378 D31 0.40776 0.00017 0.00000 0.05982 0.05982 0.46758 D32 -1.60517 0.00013 0.00000 0.06117 0.06117 -1.54400 D33 2.54229 0.00016 0.00000 0.05768 0.05768 2.59997 D34 0.76836 0.00007 0.00000 -0.00176 -0.00177 0.76660 D35 -0.93662 0.00001 0.00000 -0.00368 -0.00368 -0.94030 D36 -3.13036 -0.00005 0.00000 -0.00234 -0.00234 -3.13269 D37 -0.23672 0.00008 0.00000 0.00326 0.00326 -0.23346 D38 0.98058 0.00002 0.00000 0.02973 0.02974 1.01032 D39 3.07676 0.00004 0.00000 0.02986 0.02986 3.10662 D40 -1.11482 0.00004 0.00000 0.02848 0.02848 -1.08634 D41 3.09647 0.00004 0.00000 0.02876 0.02876 3.12523 D42 -1.09054 0.00006 0.00000 0.02888 0.02888 -1.06166 D43 1.00106 0.00006 0.00000 0.02750 0.02750 1.02857 D44 -1.14183 0.00006 0.00000 0.02764 0.02764 -1.11418 D45 0.95435 0.00009 0.00000 0.02777 0.02777 0.98212 D46 3.04595 0.00009 0.00000 0.02639 0.02639 3.07234 D47 0.55620 -0.00006 0.00000 -0.00419 -0.00419 0.55201 D48 0.89378 0.00025 0.00000 0.03033 0.03033 0.92410 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.176057 0.001800 NO RMS Displacement 0.037377 0.001200 NO Predicted change in Energy=-4.410478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276589 -0.191835 1.845092 2 1 0 0.669502 0.355702 2.565892 3 1 0 1.729892 -1.039112 2.357274 4 1 0 2.058635 0.463737 1.472705 5 6 0 0.400331 -0.681417 0.717563 6 1 0 -0.366555 -1.369258 1.088318 7 6 0 -0.379670 0.397526 -0.079431 8 1 0 -0.295563 -0.424179 -1.113747 9 6 0 -1.794386 0.690645 0.351942 10 1 0 -2.096629 1.637580 -0.094754 11 1 0 -1.803847 0.840011 1.436687 12 6 0 -2.782322 -0.406015 -0.033849 13 1 0 -2.501997 -1.372915 0.382779 14 1 0 -3.778025 -0.160116 0.331673 15 1 0 -2.834475 -0.517088 -1.116377 16 8 0 1.187554 -1.345212 -0.252788 17 8 0 0.345353 -1.497191 -1.353731 18 1 0 1.506995 0.792012 -1.503401 19 8 0 0.238482 1.590852 -0.340689 20 8 0 1.580115 1.418391 -0.767863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089910 0.000000 3 H 1.088896 1.764499 0.000000 4 H 1.086297 1.770994 1.774567 0.000000 5 C 1.509582 2.136443 2.141105 2.152112 0.000000 6 H 2.158462 2.496423 2.472719 3.064176 1.094851 7 C 2.606593 2.846093 3.528699 2.891166 1.551683 8 H 3.358627 3.883209 4.065538 3.608376 1.975889 9 C 3.526918 3.329340 4.408395 4.019125 2.614004 10 H 4.299809 4.046446 5.274408 4.593588 3.503201 11 H 3.274231 2.761723 4.106811 3.880934 2.773136 12 C 4.477840 4.387932 5.145712 5.144029 3.281729 13 H 4.220311 4.220486 4.681767 5.035930 3.002293 14 H 5.276416 5.003828 5.934041 5.979778 4.228396 15 H 5.077099 5.157395 5.759532 5.622089 3.722138 16 O 2.395685 3.332633 2.683328 2.647339 1.414894 17 O 3.578215 4.347612 3.987273 3.843087 2.226830 18 H 3.497634 4.177428 4.278727 3.044549 2.885893 19 O 3.005541 3.187411 4.052162 2.805663 2.511832 20 O 3.084232 3.615583 3.978471 2.482034 2.829765 6 7 8 9 10 6 H 0.000000 7 C 2.117862 0.000000 8 H 2.397354 1.323663 0.000000 9 C 2.612307 1.507787 2.374352 0.000000 10 H 3.665227 2.117998 2.921136 1.089759 0.000000 11 H 2.658579 2.126661 3.221461 1.095022 1.751328 12 C 2.832494 2.533869 2.711177 1.525619 2.156424 13 H 2.248980 2.802209 2.829849 2.181729 3.074970 14 H 3.697657 3.468254 3.779750 2.158478 2.498128 15 H 3.417236 2.817417 2.540612 2.167110 2.496142 16 O 2.052900 2.350188 1.946584 3.660926 4.439356 17 O 2.546916 2.395715 1.272682 3.503488 4.168343 18 H 3.859830 2.396417 2.209110 3.788362 3.960477 19 O 3.342213 1.369085 2.223325 2.328661 2.348491 20 O 3.873747 2.314489 2.651955 3.629164 3.744270 11 12 13 14 15 11 H 0.000000 12 C 2.161589 0.000000 13 H 2.548563 1.089521 0.000000 14 H 2.473598 1.088805 1.761176 0.000000 15 H 3.069536 1.089461 1.757968 1.764813 0.000000 16 O 4.071610 4.085333 3.743996 5.138387 4.196224 17 O 4.227057 3.565824 3.337412 4.650871 3.335902 18 H 4.428103 4.689679 4.931187 5.674987 4.551031 19 O 2.809616 3.634128 4.100921 4.432865 3.806332 20 O 4.079922 4.785194 5.077303 5.693006 4.832819 16 17 18 19 20 16 O 0.000000 17 O 1.394445 0.000000 18 H 2.496758 2.571432 0.000000 19 O 3.086897 3.251720 1.897147 0.000000 20 O 2.838469 3.220015 0.968872 1.418519 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309591 -0.189608 1.814366 2 1 0 0.722800 0.373784 2.539742 3 1 0 1.756856 -1.040003 2.326691 4 1 0 2.096390 0.449885 1.424450 5 6 0 0.408053 -0.673936 0.704639 6 1 0 -0.364145 -1.345958 1.092964 7 6 0 -0.366455 0.411129 -0.089397 8 1 0 -0.311862 -0.420339 -1.117873 9 6 0 -1.769322 0.731086 0.361173 10 1 0 -2.062919 1.679168 -0.088844 11 1 0 -1.759510 0.889514 1.444629 12 6 0 -2.780940 -0.352266 -0.000062 13 1 0 -2.510049 -1.320196 0.420397 14 1 0 -3.766695 -0.086975 0.378624 15 1 0 -2.851689 -0.471372 -1.080680 16 8 0 1.169159 -1.358593 -0.272033 17 8 0 0.307607 -1.505717 -1.358568 18 1 0 1.504098 0.762703 -1.545502 19 8 0 0.267019 1.591904 -0.370246 20 8 0 1.598861 1.393824 -0.816517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8334693 1.3325808 1.1768271 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 520.0590188006 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 = 520.0463654099 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001167 0.004940 0.004815 Ang= -0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812133176 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016051 -0.000012055 -0.000005404 2 1 -0.000016650 -0.000069219 0.000037895 3 1 0.000063367 0.000000191 -0.000051990 4 1 -0.000042430 0.000059114 0.000047538 5 6 0.000031784 -0.000097572 0.000088814 6 1 0.000023496 0.000040136 -0.000069015 7 6 0.000064989 0.000017266 -0.000024825 8 1 0.000075551 0.000014491 0.000000861 9 6 -0.000021157 0.000047232 0.000072257 10 1 0.000032093 0.000026698 0.000005024 11 1 -0.000017910 0.000010465 -0.000071138 12 6 -0.000115857 -0.000044517 -0.000072968 13 1 -0.000047409 0.000036913 0.000070821 14 1 -0.000008762 -0.000014225 -0.000020600 15 1 -0.000021133 -0.000007846 -0.000007994 16 8 0.000054179 0.000082173 -0.000052601 17 8 -0.000068284 -0.000063834 0.000048508 18 1 0.000004464 -0.000137191 0.000063376 19 8 0.000017626 -0.000034375 0.000082055 20 8 -0.000024009 0.000146156 -0.000140614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146156 RMS 0.000057697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259089 RMS 0.000066480 Search for a saddle point. Step number 43 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08770 0.00123 0.00142 0.00263 0.00511 Eigenvalues --- 0.00794 0.01253 0.01906 0.02590 0.03242 Eigenvalues --- 0.03429 0.03658 0.03806 0.04365 0.04459 Eigenvalues --- 0.04485 0.04561 0.04963 0.06107 0.07102 Eigenvalues --- 0.07182 0.09206 0.10680 0.11328 0.12082 Eigenvalues --- 0.12298 0.13246 0.14417 0.15112 0.15496 Eigenvalues --- 0.16050 0.17110 0.18605 0.19952 0.20997 Eigenvalues --- 0.23685 0.25563 0.27210 0.27691 0.29479 Eigenvalues --- 0.30180 0.30642 0.31857 0.32662 0.32858 Eigenvalues --- 0.32966 0.33026 0.33121 0.33301 0.33509 Eigenvalues --- 0.33768 0.34496 0.44704 0.46800 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73761 0.58533 0.14008 -0.11548 -0.10543 A19 R6 A33 D20 D21 1 0.08491 -0.06697 0.06468 0.06113 0.05397 RFO step: Lambda0=1.297566767D-08 Lambda=-2.82829454D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01475047 RMS(Int)= 0.00021743 Iteration 2 RMS(Cart)= 0.00022559 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 0.00000 0.00000 -0.00009 -0.00009 2.05955 R2 2.05771 0.00000 0.00000 0.00013 0.00013 2.05784 R3 2.05280 -0.00001 0.00000 0.00000 0.00000 2.05280 R4 2.85270 0.00002 0.00000 -0.00014 -0.00014 2.85256 R5 2.06897 -0.00006 0.00000 -0.00028 -0.00028 2.06869 R6 2.93226 0.00014 0.00000 0.00055 0.00055 2.93281 R7 2.67376 0.00001 0.00000 0.00029 0.00029 2.67405 R8 2.50136 -0.00001 0.00000 -0.00060 -0.00060 2.50076 R9 2.84930 0.00019 0.00000 0.00043 0.00043 2.84974 R10 2.58720 -0.00002 0.00000 -0.00026 -0.00026 2.58694 R11 2.40502 -0.00004 0.00000 0.00107 0.00107 2.40609 R12 2.05935 0.00001 0.00000 0.00007 0.00007 2.05942 R13 2.06929 -0.00007 0.00000 -0.00023 -0.00023 2.06906 R14 2.88300 0.00015 0.00000 0.00032 0.00032 2.88332 R15 2.05890 -0.00002 0.00000 -0.00005 -0.00005 2.05884 R16 2.05754 0.00000 0.00000 0.00002 0.00002 2.05756 R17 2.05878 0.00001 0.00000 -0.00001 -0.00001 2.05877 R18 2.63512 -0.00002 0.00000 0.00025 0.00025 2.63537 R19 1.83090 0.00004 0.00000 0.00019 0.00019 1.83110 R20 2.68061 0.00000 0.00000 0.00008 0.00008 2.68070 A1 1.88778 0.00000 0.00000 -0.00027 -0.00027 1.88751 A2 1.90131 -0.00002 0.00000 0.00090 0.00090 1.90222 A3 1.91088 -0.00001 0.00000 -0.00008 -0.00008 1.91080 A4 1.90829 -0.00002 0.00000 -0.00077 -0.00077 1.90752 A5 1.91837 -0.00002 0.00000 -0.00132 -0.00132 1.91705 A6 1.93645 0.00006 0.00000 0.00151 0.00151 1.93797 A7 1.93629 -0.00002 0.00000 0.00058 0.00058 1.93687 A8 2.03747 0.00004 0.00000 0.00025 0.00025 2.03772 A9 1.91924 0.00000 0.00000 -0.00004 -0.00004 1.91920 A10 1.83245 0.00002 0.00000 0.00057 0.00057 1.83302 A11 1.90415 -0.00001 0.00000 -0.00061 -0.00061 1.90354 A12 1.82724 -0.00003 0.00000 -0.00088 -0.00088 1.82637 A13 1.50852 -0.00005 0.00000 -0.00032 -0.00033 1.50819 A14 2.04866 0.00020 0.00000 0.00256 0.00256 2.05122 A15 2.06817 -0.00002 0.00000 -0.00037 -0.00037 2.06780 A16 1.98653 0.00002 0.00000 0.00085 0.00085 1.98738 A17 1.94259 -0.00001 0.00000 -0.00131 -0.00131 1.94128 A18 1.88471 -0.00012 0.00000 -0.00130 -0.00130 1.88341 A19 2.35003 0.00006 0.00000 -0.00006 -0.00006 2.34997 A20 1.88797 -0.00013 0.00000 -0.00168 -0.00168 1.88629 A21 1.89445 -0.00004 0.00000 0.00050 0.00050 1.89496 A22 1.97741 0.00025 0.00000 0.00183 0.00183 1.97924 A23 1.85994 0.00003 0.00000 -0.00038 -0.00038 1.85957 A24 1.91916 -0.00005 0.00000 -0.00016 -0.00016 1.91900 A25 1.92086 -0.00008 0.00000 -0.00026 -0.00026 1.92060 A26 1.95478 -0.00002 0.00000 0.00003 0.00003 1.95481 A27 1.92299 0.00002 0.00000 -0.00064 -0.00064 1.92235 A28 1.93430 0.00003 0.00000 0.00080 0.00080 1.93510 A29 1.88320 -0.00003 0.00000 -0.00084 -0.00084 1.88235 A30 1.87738 0.00002 0.00000 0.00084 0.00084 1.87822 A31 1.88896 -0.00003 0.00000 -0.00021 -0.00021 1.88875 A32 1.83025 -0.00001 0.00000 -0.00039 -0.00039 1.82986 A33 1.63423 -0.00002 0.00000 -0.00036 -0.00037 1.63386 A34 1.95900 -0.00002 0.00000 0.00180 0.00180 1.96080 A35 1.80888 -0.00001 0.00000 0.00118 0.00118 1.81006 D1 -1.07648 0.00004 0.00000 0.03322 0.03322 -1.04326 D2 1.02129 0.00008 0.00000 0.03465 0.03465 1.05594 D3 3.09866 0.00006 0.00000 0.03364 0.03364 3.13230 D4 0.99480 0.00002 0.00000 0.03205 0.03205 1.02685 D5 3.09258 0.00006 0.00000 0.03347 0.03347 3.12605 D6 -1.11324 0.00005 0.00000 0.03247 0.03247 -1.08077 D7 3.10757 0.00003 0.00000 0.03119 0.03119 3.13876 D8 -1.07784 0.00007 0.00000 0.03261 0.03261 -1.04522 D9 0.99953 0.00005 0.00000 0.03161 0.03161 1.03113 D10 2.62743 0.00000 0.00000 0.00242 0.00242 2.62985 D11 -1.64778 0.00003 0.00000 0.00367 0.00366 -1.64411 D12 0.66649 0.00004 0.00000 0.00417 0.00417 0.67066 D13 -1.50354 0.00002 0.00000 0.00379 0.00379 -1.49975 D14 0.50444 0.00005 0.00000 0.00503 0.00503 0.50947 D15 2.81871 0.00006 0.00000 0.00554 0.00554 2.82424 D16 0.50116 0.00000 0.00000 0.00298 0.00298 0.50414 D17 2.50914 0.00003 0.00000 0.00422 0.00422 2.51336 D18 -1.45978 0.00004 0.00000 0.00472 0.00472 -1.45505 D19 -2.92922 -0.00008 0.00000 -0.00234 -0.00234 -2.93156 D20 1.22669 -0.00004 0.00000 -0.00265 -0.00265 1.22405 D21 -0.72721 -0.00005 0.00000 -0.00262 -0.00262 -0.72983 D22 -0.17842 0.00005 0.00000 -0.00364 -0.00364 -0.18205 D23 -2.24548 -0.00015 0.00000 -0.00646 -0.00646 -2.25194 D24 1.90308 0.00000 0.00000 -0.00436 -0.00436 1.89872 D25 2.86118 -0.00003 0.00000 0.00789 0.00789 2.86907 D26 0.84960 0.00002 0.00000 0.00896 0.00896 0.85855 D27 -1.28962 -0.00002 0.00000 0.00769 0.00769 -1.28193 D28 -1.69861 0.00002 0.00000 0.00935 0.00935 -1.68926 D29 2.57300 0.00007 0.00000 0.01041 0.01041 2.58341 D30 0.43378 0.00003 0.00000 0.00914 0.00914 0.44292 D31 0.46758 -0.00007 0.00000 0.00726 0.00726 0.47484 D32 -1.54400 -0.00001 0.00000 0.00832 0.00832 -1.53568 D33 2.59997 -0.00005 0.00000 0.00706 0.00706 2.60702 D34 0.76660 -0.00005 0.00000 0.00181 0.00181 0.76841 D35 -0.94030 0.00003 0.00000 0.00317 0.00317 -0.93713 D36 -3.13269 0.00009 0.00000 0.00390 0.00390 -3.12879 D37 -0.23346 -0.00008 0.00000 0.00227 0.00227 -0.23119 D38 1.01032 0.00008 0.00000 0.01468 0.01468 1.02500 D39 3.10662 0.00004 0.00000 0.01320 0.01320 3.11982 D40 -1.08634 0.00004 0.00000 0.01303 0.01303 -1.07331 D41 3.12523 0.00005 0.00000 0.01365 0.01365 3.13888 D42 -1.06166 0.00001 0.00000 0.01217 0.01217 -1.04948 D43 1.02857 0.00001 0.00000 0.01201 0.01201 1.04057 D44 -1.11418 0.00001 0.00000 0.01294 0.01294 -1.10124 D45 0.98212 -0.00003 0.00000 0.01147 0.01147 0.99358 D46 3.07234 -0.00003 0.00000 0.01130 0.01130 3.08364 D47 0.55201 0.00008 0.00000 0.00076 0.00076 0.55276 D48 0.92410 -0.00026 0.00000 -0.02220 -0.02220 0.90190 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.067345 0.001800 NO RMS Displacement 0.014749 0.001200 NO Predicted change in Energy=-1.431551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274035 -0.194074 1.845977 2 1 0 0.658909 0.320065 2.584278 3 1 0 1.753490 -1.040982 2.334558 4 1 0 2.036252 0.489608 1.483145 5 6 0 0.401065 -0.681902 0.715241 6 1 0 -0.364829 -1.372975 1.081574 7 6 0 -0.379078 0.397940 -0.080966 8 1 0 -0.293854 -0.422496 -1.115792 9 6 0 -1.794118 0.693776 0.348283 10 1 0 -2.095149 1.637326 -0.106415 11 1 0 -1.803968 0.852544 1.431563 12 6 0 -2.783830 -0.404740 -0.028235 13 1 0 -2.512406 -1.365627 0.407676 14 1 0 -3.781270 -0.147882 0.324830 15 1 0 -2.827866 -0.533734 -1.109131 16 8 0 1.191751 -1.340804 -0.255850 17 8 0 0.350585 -1.493649 -1.357630 18 1 0 1.509748 0.779042 -1.495627 19 8 0 0.239837 1.590788 -0.341879 20 8 0 1.580676 1.419892 -0.772307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089865 0.000000 3 H 1.088963 1.764345 0.000000 4 H 1.086297 1.771528 1.774137 0.000000 5 C 1.509509 2.136286 2.140135 2.153125 0.000000 6 H 2.158702 2.484460 2.483438 3.065234 1.094703 7 C 2.606986 2.861294 3.528895 2.879004 1.551976 8 H 3.358948 3.892258 4.059440 3.607742 1.975572 9 C 3.527738 3.340162 4.420430 4.000167 2.616483 10 H 4.303169 4.069379 5.286180 4.573011 3.505000 11 H 3.277385 2.770929 4.129933 3.857676 2.780254 12 C 4.474743 4.382125 5.155081 5.130041 3.282245 13 H 4.216442 4.199571 4.692136 5.028799 3.008387 14 H 5.279407 5.003926 5.955687 5.965874 4.234327 15 H 5.066915 5.150519 5.753705 5.605958 3.711642 16 O 2.395713 3.332977 2.667519 2.662272 1.415046 17 O 3.578373 4.350087 3.975588 3.852892 2.226718 18 H 3.488386 4.192876 4.247613 3.038760 2.872538 19 O 3.006994 3.217570 4.047305 2.787547 2.511696 20 O 3.091007 3.650471 3.967162 2.481943 2.832282 6 7 8 9 10 6 H 0.000000 7 C 2.118453 0.000000 8 H 2.395175 1.323346 0.000000 9 C 2.617641 1.508016 2.374946 0.000000 10 H 3.669773 2.116985 2.916568 1.089796 0.000000 11 H 2.673303 2.127139 3.224157 1.094898 1.751013 12 C 2.832088 2.535726 2.717181 1.525789 2.156484 13 H 2.250840 2.810699 2.851740 2.181882 3.075080 14 H 3.707504 3.469511 3.783236 2.158173 2.493179 15 H 3.401480 2.814552 2.536461 2.167826 2.501162 16 O 2.052482 2.349750 1.946744 3.663320 4.437939 17 O 2.544817 2.395911 1.273246 3.506383 4.165352 18 H 3.845411 2.390433 2.200216 3.784549 3.957505 19 O 3.343012 1.368948 2.221954 2.327645 2.347290 20 O 3.875819 2.315810 2.650705 3.629353 3.741976 11 12 13 14 15 11 H 0.000000 12 C 2.161459 0.000000 13 H 2.543720 1.089492 0.000000 14 H 2.476981 1.088815 1.760620 0.000000 15 H 3.070059 1.089456 1.758483 1.764683 0.000000 16 O 4.078293 4.090632 3.763199 5.146960 4.187693 17 O 4.233948 3.574573 3.365919 4.659827 3.329526 18 H 4.422054 4.689285 4.939625 5.671696 4.548369 19 O 2.804860 3.636354 4.108171 4.431341 3.809603 20 O 4.078571 4.788720 5.089676 5.693162 4.833772 16 17 18 19 20 16 O 0.000000 17 O 1.394575 0.000000 18 H 2.476271 2.554961 0.000000 19 O 3.083468 3.249271 1.898088 0.000000 20 O 2.835390 3.216278 0.968974 1.418564 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300686 -0.199142 1.819809 2 1 0 0.702113 0.326211 2.563798 3 1 0 1.773938 -1.051230 2.305420 4 1 0 2.068093 0.472323 1.445290 5 6 0 0.406978 -0.678113 0.701556 6 1 0 -0.364169 -1.356903 1.079645 7 6 0 -0.367359 0.410187 -0.088783 8 1 0 -0.306627 -0.414800 -1.121716 9 6 0 -1.772631 0.727728 0.356740 10 1 0 -2.065691 1.673996 -0.097513 11 1 0 -1.766880 0.890195 1.439501 12 6 0 -2.782527 -0.357700 -0.003802 13 1 0 -2.519548 -1.320941 0.432089 14 1 0 -3.771769 -0.085381 0.360562 15 1 0 -2.841698 -0.489615 -1.083622 16 8 0 1.176143 -1.351504 -0.276853 17 8 0 0.319386 -1.495889 -1.367706 18 1 0 1.509186 0.759454 -1.527796 19 8 0 0.265316 1.593156 -0.361405 20 8 0 1.598175 1.401603 -0.807632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8334294 1.3307241 1.1766961 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 520.0063390814 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9937051969 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002678 0.001504 -0.001172 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812147400 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001246 -0.000000100 -0.000000309 2 1 0.000000359 -0.000002083 -0.000000259 3 1 -0.000000322 -0.000001354 -0.000001236 4 1 0.000000141 -0.000002674 0.000000712 5 6 0.000004546 -0.000003684 -0.000008701 6 1 0.000001564 -0.000000275 0.000000815 7 6 -0.000006634 -0.000003657 0.000003661 8 1 -0.000002695 0.000010474 0.000000706 9 6 0.000000287 -0.000001603 -0.000000489 10 1 -0.000002475 -0.000001637 0.000000619 11 1 0.000001877 0.000000669 0.000001434 12 6 0.000002008 -0.000001259 0.000003466 13 1 -0.000001833 -0.000000259 -0.000002387 14 1 0.000000386 0.000000979 -0.000000536 15 1 0.000000902 0.000000641 0.000000706 16 8 -0.000000264 -0.000004373 0.000006709 17 8 0.000000710 0.000002204 -0.000003447 18 1 0.000000892 0.000011790 0.000001493 19 8 0.000004240 -0.000000489 -0.000000573 20 8 -0.000002443 -0.000003308 -0.000002384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011790 RMS 0.000003244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017604 RMS 0.000002861 Search for a saddle point. Step number 44 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 6 7 8 9 10 11 12 14 15 16 17 18 19 20 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08777 0.00128 0.00158 0.00233 0.00529 Eigenvalues --- 0.00862 0.01511 0.02034 0.02596 0.03246 Eigenvalues --- 0.03433 0.03660 0.03808 0.04365 0.04460 Eigenvalues --- 0.04485 0.04561 0.04965 0.06112 0.07102 Eigenvalues --- 0.07182 0.09210 0.10689 0.11334 0.12082 Eigenvalues --- 0.12299 0.13248 0.14424 0.15112 0.15498 Eigenvalues --- 0.16052 0.17109 0.18607 0.19960 0.21005 Eigenvalues --- 0.23701 0.25574 0.27208 0.27689 0.29478 Eigenvalues --- 0.30191 0.30652 0.31859 0.32657 0.32857 Eigenvalues --- 0.32966 0.33027 0.33120 0.33300 0.33510 Eigenvalues --- 0.33770 0.34494 0.44679 0.46811 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73811 0.58556 0.14006 -0.11418 -0.10543 A19 R6 A33 D20 D21 1 0.08482 -0.06697 0.06499 0.06143 0.05423 RFO step: Lambda0=4.044553442D-10 Lambda=-2.34812474D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051737 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 0.00000 0.00000 2.05955 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R4 2.85256 0.00000 0.00000 0.00000 0.00000 2.85256 R5 2.06869 0.00000 0.00000 -0.00001 -0.00001 2.06868 R6 2.93281 0.00000 0.00000 -0.00001 -0.00001 2.93279 R7 2.67405 0.00000 0.00000 -0.00002 -0.00002 2.67403 R8 2.50076 0.00000 0.00000 0.00002 0.00002 2.50078 R9 2.84974 0.00000 0.00000 -0.00002 -0.00002 2.84972 R10 2.58694 0.00001 0.00000 0.00002 0.00002 2.58696 R11 2.40609 0.00000 0.00000 -0.00009 -0.00009 2.40600 R12 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R13 2.06906 0.00000 0.00000 0.00001 0.00001 2.06906 R14 2.88332 0.00000 0.00000 -0.00001 -0.00001 2.88331 R15 2.05884 0.00000 0.00000 -0.00001 -0.00001 2.05883 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63537 0.00000 0.00000 0.00003 0.00003 2.63540 R19 1.83110 -0.00001 0.00000 -0.00002 -0.00002 1.83108 R20 2.68070 0.00000 0.00000 -0.00001 -0.00001 2.68069 A1 1.88751 0.00000 0.00000 0.00000 0.00000 1.88751 A2 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A3 1.91080 0.00000 0.00000 -0.00001 -0.00001 1.91079 A4 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A5 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A6 1.93797 0.00000 0.00000 0.00001 0.00001 1.93798 A7 1.93687 0.00000 0.00000 -0.00005 -0.00005 1.93682 A8 2.03772 0.00000 0.00000 -0.00001 -0.00001 2.03771 A9 1.91920 0.00000 0.00000 0.00001 0.00001 1.91921 A10 1.83302 0.00000 0.00000 0.00001 0.00001 1.83304 A11 1.90354 0.00000 0.00000 0.00001 0.00001 1.90355 A12 1.82637 0.00000 0.00000 0.00003 0.00003 1.82640 A13 1.50819 0.00000 0.00000 0.00002 0.00002 1.50821 A14 2.05122 0.00000 0.00000 0.00006 0.00006 2.05128 A15 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A16 1.98738 0.00000 0.00000 -0.00001 -0.00001 1.98737 A17 1.94128 0.00000 0.00000 -0.00004 -0.00004 1.94123 A18 1.88341 0.00000 0.00000 -0.00003 -0.00003 1.88338 A19 2.34997 0.00000 0.00000 0.00001 0.00001 2.34997 A20 1.88629 0.00000 0.00000 -0.00003 -0.00003 1.88626 A21 1.89496 0.00000 0.00000 0.00000 0.00000 1.89495 A22 1.97924 0.00000 0.00000 0.00007 0.00007 1.97931 A23 1.85957 0.00000 0.00000 -0.00001 -0.00001 1.85955 A24 1.91900 0.00000 0.00000 -0.00006 -0.00006 1.91895 A25 1.92060 0.00000 0.00000 0.00003 0.00003 1.92063 A26 1.95481 0.00000 0.00000 0.00007 0.00007 1.95488 A27 1.92235 0.00000 0.00000 -0.00004 -0.00004 1.92231 A28 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A29 1.88235 0.00000 0.00000 -0.00001 -0.00001 1.88234 A30 1.87822 0.00000 0.00000 -0.00001 -0.00001 1.87821 A31 1.88875 0.00000 0.00000 -0.00001 -0.00001 1.88874 A32 1.82986 0.00000 0.00000 0.00000 0.00000 1.82987 A33 1.63386 0.00000 0.00000 0.00003 0.00003 1.63389 A34 1.96080 0.00002 0.00000 0.00001 0.00001 1.96081 A35 1.81006 0.00000 0.00000 -0.00002 -0.00002 1.81004 D1 -1.04326 0.00000 0.00000 -0.00027 -0.00027 -1.04353 D2 1.05594 0.00000 0.00000 -0.00030 -0.00030 1.05564 D3 3.13230 0.00000 0.00000 -0.00026 -0.00026 3.13204 D4 1.02685 0.00000 0.00000 -0.00027 -0.00027 1.02658 D5 3.12605 0.00000 0.00000 -0.00031 -0.00031 3.12575 D6 -1.08077 0.00000 0.00000 -0.00026 -0.00026 -1.08104 D7 3.13876 0.00000 0.00000 -0.00027 -0.00027 3.13849 D8 -1.04522 0.00000 0.00000 -0.00030 -0.00030 -1.04552 D9 1.03113 0.00000 0.00000 -0.00026 -0.00026 1.03088 D10 2.62985 0.00000 0.00000 -0.00006 -0.00006 2.62979 D11 -1.64411 0.00000 0.00000 -0.00004 -0.00004 -1.64416 D12 0.67066 0.00000 0.00000 -0.00002 -0.00002 0.67064 D13 -1.49975 0.00000 0.00000 -0.00012 -0.00012 -1.49987 D14 0.50947 0.00000 0.00000 -0.00011 -0.00011 0.50936 D15 2.82424 0.00000 0.00000 -0.00008 -0.00008 2.82416 D16 0.50414 0.00000 0.00000 -0.00009 -0.00009 0.50405 D17 2.51336 0.00000 0.00000 -0.00008 -0.00008 2.51328 D18 -1.45505 0.00000 0.00000 -0.00005 -0.00005 -1.45510 D19 -2.93156 0.00000 0.00000 0.00010 0.00010 -2.93145 D20 1.22405 0.00000 0.00000 0.00015 0.00015 1.22420 D21 -0.72983 0.00000 0.00000 0.00012 0.00012 -0.72971 D22 -0.18205 0.00000 0.00000 0.00008 0.00008 -0.18198 D23 -2.25194 0.00000 0.00000 0.00000 0.00000 -2.25194 D24 1.89872 0.00000 0.00000 0.00008 0.00008 1.89880 D25 2.86907 0.00000 0.00000 0.00083 0.00083 2.86990 D26 0.85855 0.00000 0.00000 0.00086 0.00086 0.85941 D27 -1.28193 0.00000 0.00000 0.00078 0.00078 -1.28116 D28 -1.68926 0.00000 0.00000 0.00087 0.00087 -1.68838 D29 2.58341 0.00000 0.00000 0.00091 0.00091 2.58432 D30 0.44292 0.00000 0.00000 0.00083 0.00083 0.44375 D31 0.47484 0.00000 0.00000 0.00079 0.00079 0.47563 D32 -1.53568 0.00000 0.00000 0.00083 0.00083 -1.53485 D33 2.60702 0.00000 0.00000 0.00074 0.00074 2.60776 D34 0.76841 0.00000 0.00000 -0.00002 -0.00002 0.76839 D35 -0.93713 0.00000 0.00000 -0.00001 -0.00001 -0.93714 D36 -3.12879 0.00000 0.00000 0.00005 0.00005 -3.12874 D37 -0.23119 0.00000 0.00000 -0.00002 -0.00002 -0.23121 D38 1.02500 0.00000 0.00000 0.00053 0.00053 1.02552 D39 3.11982 0.00000 0.00000 0.00053 0.00053 3.12035 D40 -1.07331 0.00000 0.00000 0.00049 0.00049 -1.07282 D41 3.13888 0.00000 0.00000 0.00049 0.00049 3.13937 D42 -1.04948 0.00000 0.00000 0.00050 0.00050 -1.04899 D43 1.04057 0.00000 0.00000 0.00045 0.00045 1.04103 D44 -1.10124 0.00000 0.00000 0.00046 0.00046 -1.10078 D45 0.99358 0.00000 0.00000 0.00046 0.00046 0.99405 D46 3.08364 0.00000 0.00000 0.00042 0.00042 3.08406 D47 0.55276 0.00000 0.00000 -0.00006 -0.00006 0.55270 D48 0.90190 0.00001 0.00000 0.00056 0.00056 0.90246 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002602 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.153840D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273894 -0.194358 1.845946 2 1 0 0.658767 0.319949 2.584129 3 1 0 1.753039 -1.041382 2.334626 4 1 0 2.036355 0.489119 1.483248 5 6 0 0.400993 -0.681972 0.715062 6 1 0 -0.364952 -1.373042 1.081282 7 6 0 -0.379038 0.398035 -0.081017 8 1 0 -0.293716 -0.422190 -1.116016 9 6 0 -1.794117 0.693881 0.348064 10 1 0 -2.095285 1.637107 -0.107215 11 1 0 -1.803971 0.853336 1.431247 12 6 0 -2.783728 -0.404943 -0.027793 13 1 0 -2.512550 -1.365469 0.409053 14 1 0 -3.781266 -0.147691 0.324708 15 1 0 -2.827423 -0.534895 -1.108587 16 8 0 1.191701 -1.340793 -0.256050 17 8 0 0.350649 -1.493303 -1.357983 18 1 0 1.509869 0.779743 -1.495756 19 8 0 0.239944 1.590919 -0.341668 20 8 0 1.580818 1.420067 -0.771986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089865 0.000000 3 H 1.088962 1.764342 0.000000 4 H 1.086295 1.771526 1.774132 0.000000 5 C 1.509510 2.136282 2.140138 2.153130 0.000000 6 H 2.158663 2.484506 2.483296 3.065207 1.094700 7 C 2.606971 2.861143 3.528882 2.879122 1.551968 8 H 3.358947 3.892180 4.059499 3.607753 1.975590 9 C 3.527790 3.340127 4.420393 4.000385 2.616518 10 H 4.303541 4.069772 5.286444 4.573609 3.505092 11 H 3.277635 2.771050 4.130178 3.857909 2.780640 12 C 4.474320 4.381596 5.154448 5.129892 3.281925 13 H 4.215841 4.198671 4.691281 5.028511 3.008246 14 H 5.279298 5.003755 5.955417 5.965941 4.234280 15 H 5.066165 5.149799 5.752641 5.605582 3.710795 16 O 2.395716 3.332971 2.667649 2.662175 1.415035 17 O 3.578379 4.350065 3.975713 3.852816 2.226726 18 H 3.488772 4.193000 4.248230 3.039098 2.872966 19 O 3.006979 3.217307 4.047347 2.787718 2.511702 20 O 3.090977 3.650198 3.967295 2.481987 2.832290 6 7 8 9 10 6 H 0.000000 7 C 2.118455 0.000000 8 H 2.395269 1.323357 0.000000 9 C 2.617688 1.508006 2.374942 0.000000 10 H 3.669820 2.116953 2.916168 1.089797 0.000000 11 H 2.673951 2.127129 3.224344 1.094901 1.751007 12 C 2.831562 2.535772 2.717479 1.525784 2.156439 13 H 2.250361 2.811047 2.852864 2.181923 3.075077 14 H 3.707437 3.469522 3.783390 2.158136 2.492908 15 H 3.400262 2.814400 2.536224 2.167821 2.501273 16 O 2.052478 2.349762 1.946750 3.663326 4.437828 17 O 2.544909 2.395881 1.273199 3.506335 4.164910 18 H 3.845850 2.390640 2.200400 3.784622 3.957304 19 O 3.343016 1.368959 2.221940 2.327619 2.347423 20 O 3.875834 2.315821 2.650688 3.629331 3.742026 11 12 13 14 15 11 H 0.000000 12 C 2.161479 0.000000 13 H 2.543631 1.089487 0.000000 14 H 2.477132 1.088814 1.760607 0.000000 15 H 3.070082 1.089456 1.758474 1.764675 0.000000 16 O 4.078631 4.090471 3.763568 5.146958 4.186842 17 O 4.234254 3.574668 3.366996 4.659918 3.328796 18 H 4.422025 4.689709 4.940656 5.671889 4.548656 19 O 2.804433 3.636561 4.108531 4.431360 3.809985 20 O 4.078262 4.788920 5.090160 5.693202 4.834022 16 17 18 19 20 16 O 0.000000 17 O 1.394591 0.000000 18 H 2.476848 2.555290 0.000000 19 O 3.083522 3.249242 1.898061 0.000000 20 O 2.835481 3.216276 0.968965 1.418558 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300252 -0.199728 1.819947 2 1 0 0.701633 0.325801 2.563775 3 1 0 1.773041 -1.052011 2.305664 4 1 0 2.068022 0.471477 1.445712 5 6 0 0.406717 -0.678314 0.701389 6 1 0 -0.364604 -1.357049 1.079213 7 6 0 -0.367285 0.410286 -0.088850 8 1 0 -0.306398 -0.414423 -1.122010 9 6 0 -1.772624 0.727950 0.356338 10 1 0 -2.065675 1.673958 -0.098465 11 1 0 -1.767000 0.891026 1.439012 12 6 0 -2.782480 -0.357655 -0.003759 13 1 0 -2.519888 -1.320587 0.433035 14 1 0 -3.771841 -0.084866 0.359926 15 1 0 -2.841189 -0.490449 -1.083496 16 8 0 1.175968 -1.351633 -0.276985 17 8 0 0.319461 -1.495518 -1.368121 18 1 0 1.509580 0.760068 -1.527665 19 8 0 0.265620 1.593246 -0.361040 20 8 0 1.598557 1.401632 -0.806991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8333887 1.3307545 1.1766955 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 520.0054457031 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9928117798 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000068 0.000052 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812147413 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000000723 -0.000001434 -0.000000553 2 1 0.000000267 -0.000002033 0.000000249 3 1 0.000000527 -0.000001841 -0.000001285 4 1 0.000000141 -0.000000549 -0.000000269 5 6 -0.000000676 -0.000000226 0.000000060 6 1 -0.000000058 -0.000001038 -0.000001703 7 6 0.000001869 0.000001136 -0.000000569 8 1 -0.000000489 0.000000337 -0.000000018 9 6 -0.000000191 0.000000450 0.000001187 10 1 -0.000000208 0.000000267 0.000001887 11 1 0.000000072 -0.000001141 0.000000854 12 6 -0.000000309 -0.000000125 -0.000000226 13 1 0.000000466 -0.000000378 -0.000000326 14 1 -0.000000097 -0.000000576 0.000000480 15 1 -0.000000247 0.000000946 -0.000000190 16 8 -0.000000509 0.000001734 -0.000004512 17 8 0.000001363 0.000001695 0.000000161 18 1 -0.000001077 -0.000001213 0.000000076 19 8 -0.000000854 0.000001935 0.000002265 20 8 -0.000000712 0.000002052 0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004512 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007975 RMS 0.000001032 Search for a saddle point. Step number 45 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 6 7 8 9 10 11 12 14 15 16 17 18 20 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08808 0.00075 0.00167 0.00221 0.00518 Eigenvalues --- 0.00836 0.01561 0.02028 0.02600 0.03243 Eigenvalues --- 0.03434 0.03651 0.03809 0.04365 0.04459 Eigenvalues --- 0.04486 0.04562 0.04964 0.06113 0.07102 Eigenvalues --- 0.07177 0.09209 0.10690 0.11341 0.12083 Eigenvalues --- 0.12300 0.13246 0.14431 0.15111 0.15498 Eigenvalues --- 0.16053 0.17107 0.18578 0.19964 0.20985 Eigenvalues --- 0.23706 0.25572 0.27207 0.27691 0.29469 Eigenvalues --- 0.30196 0.30612 0.31857 0.32599 0.32850 Eigenvalues --- 0.32963 0.33028 0.33116 0.33289 0.33509 Eigenvalues --- 0.33769 0.34491 0.44411 0.46709 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73806 -0.58557 -0.14068 0.11457 0.10522 A19 R6 A33 D20 D21 1 -0.08474 0.06709 -0.06489 -0.06135 -0.05418 RFO step: Lambda0=5.827144323D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021546 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 0.00000 0.00000 2.05955 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R4 2.85256 0.00000 0.00000 0.00000 0.00000 2.85256 R5 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R6 2.93279 0.00000 0.00000 0.00000 0.00000 2.93280 R7 2.67403 0.00000 0.00000 0.00001 0.00001 2.67404 R8 2.50078 0.00000 0.00000 0.00000 0.00000 2.50078 R9 2.84972 0.00000 0.00000 0.00000 0.00000 2.84972 R10 2.58696 0.00000 0.00000 -0.00001 -0.00001 2.58695 R11 2.40600 0.00000 0.00000 0.00001 0.00001 2.40601 R12 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R13 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R14 2.88331 0.00000 0.00000 0.00000 0.00000 2.88331 R15 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63540 0.00000 0.00000 -0.00001 -0.00001 2.63539 R19 1.83108 0.00000 0.00000 0.00001 0.00001 1.83109 R20 2.68069 0.00000 0.00000 0.00000 0.00000 2.68069 A1 1.88751 0.00000 0.00000 0.00000 0.00000 1.88751 A2 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A3 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A4 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A5 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A6 1.93798 0.00000 0.00000 0.00000 0.00000 1.93798 A7 1.93682 0.00000 0.00000 0.00001 0.00001 1.93682 A8 2.03771 0.00000 0.00000 0.00001 0.00001 2.03772 A9 1.91921 0.00000 0.00000 -0.00001 -0.00001 1.91921 A10 1.83304 0.00000 0.00000 0.00002 0.00002 1.83305 A11 1.90355 0.00000 0.00000 -0.00001 -0.00001 1.90354 A12 1.82640 0.00000 0.00000 -0.00002 -0.00002 1.82638 A13 1.50821 0.00000 0.00000 0.00000 0.00000 1.50820 A14 2.05128 0.00000 0.00000 0.00003 0.00003 2.05131 A15 2.06780 0.00000 0.00000 -0.00001 -0.00001 2.06779 A16 1.98737 0.00000 0.00000 0.00000 0.00000 1.98737 A17 1.94123 0.00000 0.00000 0.00000 0.00000 1.94123 A18 1.88338 0.00000 0.00000 -0.00001 -0.00001 1.88337 A19 2.34997 0.00000 0.00000 0.00000 0.00000 2.34997 A20 1.88626 0.00000 0.00000 -0.00002 -0.00002 1.88624 A21 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A22 1.97931 0.00000 0.00000 0.00002 0.00002 1.97933 A23 1.85955 0.00000 0.00000 -0.00001 -0.00001 1.85955 A24 1.91895 0.00000 0.00000 -0.00001 -0.00001 1.91894 A25 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.95488 0.00000 0.00000 0.00001 0.00001 1.95489 A27 1.92231 0.00000 0.00000 -0.00001 -0.00001 1.92230 A28 1.93510 0.00000 0.00000 0.00001 0.00001 1.93511 A29 1.88234 0.00000 0.00000 -0.00001 -0.00001 1.88233 A30 1.87821 0.00000 0.00000 0.00001 0.00001 1.87822 A31 1.88874 0.00000 0.00000 0.00000 0.00000 1.88873 A32 1.82987 0.00000 0.00000 0.00000 0.00000 1.82987 A33 1.63389 0.00000 0.00000 0.00000 0.00000 1.63389 A34 1.96081 -0.00001 0.00000 0.00000 0.00000 1.96081 A35 1.81004 0.00000 0.00000 0.00001 0.00001 1.81005 D1 -1.04353 0.00000 0.00000 0.00000 0.00000 -1.04354 D2 1.05564 0.00000 0.00000 0.00003 0.00003 1.05566 D3 3.13204 0.00000 0.00000 0.00000 0.00000 3.13204 D4 1.02658 0.00000 0.00000 -0.00001 -0.00001 1.02657 D5 3.12575 0.00000 0.00000 0.00002 0.00002 3.12577 D6 -1.08104 0.00000 0.00000 0.00000 0.00000 -1.08104 D7 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D8 -1.04552 0.00000 0.00000 0.00003 0.00003 -1.04550 D9 1.03088 0.00000 0.00000 0.00000 0.00000 1.03088 D10 2.62979 0.00000 0.00000 0.00003 0.00003 2.62982 D11 -1.64416 0.00000 0.00000 0.00002 0.00002 -1.64413 D12 0.67064 0.00000 0.00000 0.00003 0.00003 0.67067 D13 -1.49987 0.00000 0.00000 0.00005 0.00005 -1.49982 D14 0.50936 0.00000 0.00000 0.00005 0.00005 0.50941 D15 2.82416 0.00000 0.00000 0.00005 0.00005 2.82421 D16 0.50405 0.00000 0.00000 0.00004 0.00004 0.50409 D17 2.51328 0.00000 0.00000 0.00004 0.00004 2.51332 D18 -1.45510 0.00000 0.00000 0.00005 0.00005 -1.45506 D19 -2.93145 0.00000 0.00000 -0.00003 -0.00003 -2.93148 D20 1.22420 0.00000 0.00000 -0.00003 -0.00003 1.22417 D21 -0.72971 0.00000 0.00000 -0.00003 -0.00003 -0.72974 D22 -0.18198 0.00000 0.00000 -0.00007 -0.00007 -0.18204 D23 -2.25194 0.00000 0.00000 -0.00009 -0.00009 -2.25203 D24 1.89880 0.00000 0.00000 -0.00008 -0.00008 1.89872 D25 2.86990 0.00000 0.00000 0.00031 0.00031 2.87021 D26 0.85941 0.00000 0.00000 0.00032 0.00032 0.85974 D27 -1.28116 0.00000 0.00000 0.00030 0.00030 -1.28085 D28 -1.68838 0.00000 0.00000 0.00032 0.00032 -1.68807 D29 2.58432 0.00000 0.00000 0.00033 0.00033 2.58465 D30 0.44375 0.00000 0.00000 0.00031 0.00031 0.44406 D31 0.47563 0.00000 0.00000 0.00031 0.00031 0.47594 D32 -1.53485 0.00000 0.00000 0.00032 0.00032 -1.53453 D33 2.60776 0.00000 0.00000 0.00030 0.00030 2.60807 D34 0.76839 0.00000 0.00000 -0.00002 -0.00002 0.76837 D35 -0.93714 0.00000 0.00000 -0.00001 -0.00001 -0.93715 D36 -3.12874 0.00000 0.00000 0.00000 0.00000 -3.12874 D37 -0.23121 0.00000 0.00000 0.00005 0.00005 -0.23116 D38 1.02552 0.00000 0.00000 0.00024 0.00024 1.02577 D39 3.12035 0.00000 0.00000 0.00023 0.00023 3.12057 D40 -1.07282 0.00000 0.00000 0.00022 0.00022 -1.07260 D41 3.13937 0.00000 0.00000 0.00023 0.00023 3.13960 D42 -1.04899 0.00000 0.00000 0.00021 0.00021 -1.04877 D43 1.04103 0.00000 0.00000 0.00021 0.00021 1.04124 D44 -1.10078 0.00000 0.00000 0.00022 0.00022 -1.10056 D45 0.99405 0.00000 0.00000 0.00021 0.00021 0.99425 D46 3.08406 0.00000 0.00000 0.00020 0.00020 3.08426 D47 0.55270 0.00000 0.00000 0.00000 0.00000 0.55271 D48 0.90246 0.00000 0.00000 -0.00030 -0.00030 0.90217 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.013761D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0947 -DE/DX = 0.0 ! ! R6 R(5,7) 1.552 -DE/DX = 0.0 ! ! R7 R(5,16) 1.415 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3234 -DE/DX = 0.0 ! ! R9 R(7,9) 1.508 -DE/DX = 0.0 ! ! R10 R(7,19) 1.369 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2732 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5258 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0895 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3946 -DE/DX = 0.0 ! ! R19 R(18,20) 0.969 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4186 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.989 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4805 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2927 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8389 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0379 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9714 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.7523 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.9628 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.0252 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.0653 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.6448 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.4139 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.5296 -DE/DX = 0.0 ! ! A15 A(5,7,19) 118.4765 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.8681 -DE/DX = 0.0 ! ! A17 A(8,7,19) 111.2244 -DE/DX = 0.0 ! ! A18 A(9,7,19) 107.9097 -DE/DX = 0.0 ! ! A19 A(7,8,17) 134.6436 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.0745 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.5727 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.4062 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.5445 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.9476 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.0442 -DE/DX = 0.0 ! ! A26 A(9,12,13) 112.0067 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.14 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8728 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8502 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.6137 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.2167 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.8437 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.6151 -DE/DX = 0.0 ! ! A34 A(7,19,20) 112.3462 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.7075 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.7899 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.4836 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 179.4526 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.8187 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.0922 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -61.9389 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.8223 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9041 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 59.0648 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 150.6759 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -94.2032 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 38.425 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -85.9365 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 29.1843 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 161.8126 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 28.8797 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 144.0005 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -83.3713 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -167.96 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 70.1416 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -41.8093 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -10.4264 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -129.0265 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 108.7931 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 164.433 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 49.2408 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -73.4049 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -96.7373 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 148.0705 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 25.4248 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 27.2518 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -87.9404 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 149.4139 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 44.0253 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -53.6942 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -179.2639 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.2472 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 58.7581 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.7828 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.4681 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 179.8727 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -60.1026 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 59.6465 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -63.07 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 56.9547 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 176.7038 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 31.6675 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) 51.7072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273894 -0.194358 1.845946 2 1 0 0.658767 0.319949 2.584129 3 1 0 1.753039 -1.041382 2.334626 4 1 0 2.036355 0.489119 1.483248 5 6 0 0.400993 -0.681972 0.715062 6 1 0 -0.364952 -1.373042 1.081282 7 6 0 -0.379038 0.398035 -0.081017 8 1 0 -0.293716 -0.422190 -1.116016 9 6 0 -1.794117 0.693881 0.348064 10 1 0 -2.095285 1.637107 -0.107215 11 1 0 -1.803971 0.853336 1.431247 12 6 0 -2.783728 -0.404943 -0.027793 13 1 0 -2.512550 -1.365469 0.409053 14 1 0 -3.781266 -0.147691 0.324708 15 1 0 -2.827423 -0.534895 -1.108587 16 8 0 1.191701 -1.340793 -0.256050 17 8 0 0.350649 -1.493303 -1.357983 18 1 0 1.509869 0.779743 -1.495756 19 8 0 0.239944 1.590919 -0.341668 20 8 0 1.580818 1.420067 -0.771986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089865 0.000000 3 H 1.088962 1.764342 0.000000 4 H 1.086295 1.771526 1.774132 0.000000 5 C 1.509510 2.136282 2.140138 2.153130 0.000000 6 H 2.158663 2.484506 2.483296 3.065207 1.094700 7 C 2.606971 2.861143 3.528882 2.879122 1.551968 8 H 3.358947 3.892180 4.059499 3.607753 1.975590 9 C 3.527790 3.340127 4.420393 4.000385 2.616518 10 H 4.303541 4.069772 5.286444 4.573609 3.505092 11 H 3.277635 2.771050 4.130178 3.857909 2.780640 12 C 4.474320 4.381596 5.154448 5.129892 3.281925 13 H 4.215841 4.198671 4.691281 5.028511 3.008246 14 H 5.279298 5.003755 5.955417 5.965941 4.234280 15 H 5.066165 5.149799 5.752641 5.605582 3.710795 16 O 2.395716 3.332971 2.667649 2.662175 1.415035 17 O 3.578379 4.350065 3.975713 3.852816 2.226726 18 H 3.488772 4.193000 4.248230 3.039098 2.872966 19 O 3.006979 3.217307 4.047347 2.787718 2.511702 20 O 3.090977 3.650198 3.967295 2.481987 2.832290 6 7 8 9 10 6 H 0.000000 7 C 2.118455 0.000000 8 H 2.395269 1.323357 0.000000 9 C 2.617688 1.508006 2.374942 0.000000 10 H 3.669820 2.116953 2.916168 1.089797 0.000000 11 H 2.673951 2.127129 3.224344 1.094901 1.751007 12 C 2.831562 2.535772 2.717479 1.525784 2.156439 13 H 2.250361 2.811047 2.852864 2.181923 3.075077 14 H 3.707437 3.469522 3.783390 2.158136 2.492908 15 H 3.400262 2.814400 2.536224 2.167821 2.501273 16 O 2.052478 2.349762 1.946750 3.663326 4.437828 17 O 2.544909 2.395881 1.273199 3.506335 4.164910 18 H 3.845850 2.390640 2.200400 3.784622 3.957304 19 O 3.343016 1.368959 2.221940 2.327619 2.347423 20 O 3.875834 2.315821 2.650688 3.629331 3.742026 11 12 13 14 15 11 H 0.000000 12 C 2.161479 0.000000 13 H 2.543631 1.089487 0.000000 14 H 2.477132 1.088814 1.760607 0.000000 15 H 3.070082 1.089456 1.758474 1.764675 0.000000 16 O 4.078631 4.090471 3.763568 5.146958 4.186842 17 O 4.234254 3.574668 3.366996 4.659918 3.328796 18 H 4.422025 4.689709 4.940656 5.671889 4.548656 19 O 2.804433 3.636561 4.108531 4.431360 3.809985 20 O 4.078262 4.788920 5.090160 5.693202 4.834022 16 17 18 19 20 16 O 0.000000 17 O 1.394591 0.000000 18 H 2.476848 2.555290 0.000000 19 O 3.083522 3.249242 1.898061 0.000000 20 O 2.835481 3.216276 0.968965 1.418558 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300252 -0.199728 1.819947 2 1 0 0.701633 0.325801 2.563775 3 1 0 1.773041 -1.052011 2.305664 4 1 0 2.068022 0.471477 1.445712 5 6 0 0.406717 -0.678314 0.701389 6 1 0 -0.364604 -1.357049 1.079213 7 6 0 -0.367285 0.410286 -0.088850 8 1 0 -0.306398 -0.414423 -1.122010 9 6 0 -1.772624 0.727950 0.356338 10 1 0 -2.065675 1.673958 -0.098465 11 1 0 -1.767000 0.891026 1.439012 12 6 0 -2.782480 -0.357655 -0.003759 13 1 0 -2.519888 -1.320587 0.433035 14 1 0 -3.771841 -0.084866 0.359926 15 1 0 -2.841189 -0.490449 -1.083496 16 8 0 1.175968 -1.351633 -0.276985 17 8 0 0.319461 -1.495518 -1.368121 18 1 0 1.509580 0.760068 -1.527665 19 8 0 0.265620 1.593246 -0.361040 20 8 0 1.598557 1.401632 -0.806991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8333887 1.3307545 1.1766955 ********************************************************************** 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 -- -19.35961 -19.33000 -19.32321 -19.30891 -10.37702 Alpha occ. eigenvalues -- -10.36477 -10.31231 -10.29333 -10.29082 -1.27892 Alpha occ. eigenvalues -- -1.24958 -1.05711 -0.98973 -0.91196 -0.85998 Alpha occ. eigenvalues -- -0.80093 -0.74850 -0.70467 -0.64038 -0.63499 Alpha occ. eigenvalues -- -0.60633 -0.58108 -0.55363 -0.55090 -0.54245 Alpha occ. eigenvalues -- -0.50944 -0.49498 -0.49245 -0.47968 -0.47487 Alpha occ. eigenvalues -- -0.46236 -0.44618 -0.43664 -0.42730 -0.39674 Alpha occ. eigenvalues -- -0.34541 -0.31005 Alpha virt. eigenvalues -- 0.02649 0.03492 0.03988 0.04030 0.05375 Alpha virt. eigenvalues -- 0.05429 0.05638 0.06461 0.07239 0.07970 Alpha virt. eigenvalues -- 0.08482 0.08869 0.09310 0.10209 0.11049 Alpha virt. eigenvalues -- 0.11227 0.11489 0.11798 0.12852 0.13032 Alpha virt. eigenvalues -- 0.13415 0.13866 0.14370 0.14750 0.14999 Alpha virt. eigenvalues -- 0.15261 0.15649 0.15980 0.16268 0.17604 Alpha virt. eigenvalues -- 0.18567 0.19254 0.19542 0.20122 0.20356 Alpha virt. eigenvalues -- 0.21153 0.21600 0.21699 0.22551 0.23626 Alpha virt. eigenvalues -- 0.23985 0.24297 0.24636 0.24741 0.25751 Alpha virt. eigenvalues -- 0.26317 0.26721 0.27008 0.27513 0.27741 Alpha virt. eigenvalues -- 0.27909 0.28616 0.29102 0.29546 0.29988 Alpha virt. eigenvalues -- 0.30589 0.31518 0.31780 0.32560 0.32847 Alpha virt. eigenvalues -- 0.33837 0.34132 0.35016 0.35236 0.35545 Alpha virt. eigenvalues -- 0.36132 0.36938 0.37186 0.37487 0.38123 Alpha virt. eigenvalues -- 0.38497 0.39031 0.39141 0.39666 0.40076 Alpha virt. eigenvalues -- 0.40535 0.41002 0.41680 0.41992 0.42308 Alpha virt. eigenvalues -- 0.42635 0.42990 0.43732 0.44724 0.44951 Alpha virt. eigenvalues -- 0.45371 0.45568 0.46882 0.47265 0.48089 Alpha virt. eigenvalues -- 0.48787 0.49164 0.49364 0.49786 0.50468 Alpha virt. eigenvalues -- 0.50934 0.51457 0.51850 0.52154 0.52772 Alpha virt. eigenvalues -- 0.53389 0.53827 0.54489 0.54844 0.55541 Alpha virt. eigenvalues -- 0.56051 0.56589 0.57051 0.57266 0.58724 Alpha virt. eigenvalues -- 0.59762 0.59837 0.60360 0.61126 0.61421 Alpha virt. eigenvalues -- 0.62263 0.62528 0.63953 0.64632 0.65334 Alpha virt. eigenvalues -- 0.66057 0.66746 0.67324 0.68316 0.69042 Alpha virt. eigenvalues -- 0.69300 0.70396 0.71748 0.72182 0.73707 Alpha virt. eigenvalues -- 0.74101 0.74990 0.75361 0.75996 0.76833 Alpha virt. eigenvalues -- 0.77391 0.77858 0.78597 0.78925 0.79737 Alpha virt. eigenvalues -- 0.80213 0.81184 0.82462 0.82994 0.83643 Alpha virt. eigenvalues -- 0.83681 0.84049 0.84713 0.85664 0.86360 Alpha virt. eigenvalues -- 0.86835 0.88125 0.88746 0.89139 0.90247 Alpha virt. eigenvalues -- 0.90806 0.91547 0.91980 0.92090 0.92836 Alpha virt. eigenvalues -- 0.93196 0.94191 0.94904 0.95213 0.95796 Alpha virt. eigenvalues -- 0.96597 0.97199 0.97758 0.98447 0.98951 Alpha virt. eigenvalues -- 0.99653 1.00264 1.00818 1.01580 1.01817 Alpha virt. eigenvalues -- 1.02432 1.03243 1.03778 1.04183 1.05002 Alpha virt. eigenvalues -- 1.06079 1.06850 1.07183 1.08078 1.08744 Alpha virt. eigenvalues -- 1.09760 1.09929 1.11369 1.11702 1.11928 Alpha virt. eigenvalues -- 1.12340 1.14034 1.14166 1.15097 1.16016 Alpha virt. eigenvalues -- 1.16668 1.16797 1.17988 1.18523 1.18971 Alpha virt. eigenvalues -- 1.20344 1.20863 1.21820 1.22535 1.22996 Alpha virt. eigenvalues -- 1.23838 1.24478 1.25192 1.26014 1.26776 Alpha virt. eigenvalues -- 1.27861 1.28483 1.28773 1.29912 1.31112 Alpha virt. eigenvalues -- 1.32509 1.32812 1.33216 1.33828 1.35008 Alpha virt. eigenvalues -- 1.35767 1.36624 1.37281 1.38050 1.38388 Alpha virt. eigenvalues -- 1.39646 1.40912 1.42912 1.43151 1.43402 Alpha virt. eigenvalues -- 1.44397 1.45391 1.46635 1.46935 1.47888 Alpha virt. eigenvalues -- 1.48108 1.48580 1.49414 1.50430 1.51005 Alpha virt. eigenvalues -- 1.51317 1.52440 1.53273 1.54699 1.55288 Alpha virt. eigenvalues -- 1.55724 1.56209 1.57030 1.57925 1.58204 Alpha virt. eigenvalues -- 1.58580 1.59174 1.59939 1.60629 1.61236 Alpha virt. eigenvalues -- 1.62041 1.62914 1.63717 1.64449 1.64972 Alpha virt. eigenvalues -- 1.65426 1.65901 1.67200 1.68035 1.69017 Alpha virt. eigenvalues -- 1.69692 1.70008 1.70984 1.71694 1.72443 Alpha virt. eigenvalues -- 1.73145 1.74222 1.74415 1.75585 1.75972 Alpha virt. eigenvalues -- 1.77415 1.77881 1.78445 1.79964 1.80498 Alpha virt. eigenvalues -- 1.81757 1.82538 1.84301 1.84788 1.85995 Alpha virt. eigenvalues -- 1.87053 1.87585 1.88599 1.89056 1.89699 Alpha virt. eigenvalues -- 1.90695 1.92476 1.93285 1.94916 1.95319 Alpha virt. eigenvalues -- 1.95892 1.97225 1.99004 2.00024 2.01031 Alpha virt. eigenvalues -- 2.02275 2.04295 2.04500 2.06448 2.08280 Alpha virt. eigenvalues -- 2.08888 2.09501 2.10191 2.10578 2.11502 Alpha virt. eigenvalues -- 2.12356 2.13130 2.13546 2.15460 2.16184 Alpha virt. eigenvalues -- 2.17259 2.18880 2.19509 2.20814 2.22388 Alpha virt. eigenvalues -- 2.23469 2.24618 2.25127 2.25669 2.26196 Alpha virt. eigenvalues -- 2.28786 2.29771 2.30259 2.31002 2.31615 Alpha virt. eigenvalues -- 2.34005 2.36889 2.37302 2.38794 2.40071 Alpha virt. eigenvalues -- 2.40701 2.41017 2.44582 2.45534 2.46557 Alpha virt. eigenvalues -- 2.48295 2.49436 2.49572 2.51242 2.54250 Alpha virt. eigenvalues -- 2.54947 2.57632 2.59776 2.61669 2.61835 Alpha virt. eigenvalues -- 2.62705 2.63207 2.66849 2.67440 2.69389 Alpha virt. eigenvalues -- 2.69818 2.71449 2.72492 2.73649 2.77761 Alpha virt. eigenvalues -- 2.78429 2.81062 2.81898 2.85523 2.86527 Alpha virt. eigenvalues -- 2.88425 2.90900 2.91810 2.92166 2.93746 Alpha virt. eigenvalues -- 2.94802 2.96096 2.99772 3.00541 3.05238 Alpha virt. eigenvalues -- 3.06402 3.08535 3.10846 3.12684 3.15696 Alpha virt. eigenvalues -- 3.16109 3.18839 3.20608 3.21691 3.21991 Alpha virt. eigenvalues -- 3.22643 3.24972 3.25413 3.27252 3.28338 Alpha virt. eigenvalues -- 3.29658 3.31291 3.32616 3.34765 3.35466 Alpha virt. eigenvalues -- 3.37369 3.39771 3.40292 3.42024 3.42513 Alpha virt. eigenvalues -- 3.42959 3.46042 3.46717 3.46945 3.48843 Alpha virt. eigenvalues -- 3.50000 3.51004 3.51613 3.53457 3.54059 Alpha virt. eigenvalues -- 3.55085 3.56087 3.57397 3.58048 3.59640 Alpha virt. eigenvalues -- 3.61065 3.63365 3.64971 3.67332 3.69421 Alpha virt. eigenvalues -- 3.69621 3.70525 3.72419 3.72692 3.73739 Alpha virt. eigenvalues -- 3.75494 3.76087 3.77505 3.78560 3.78861 Alpha virt. eigenvalues -- 3.80785 3.81035 3.83896 3.85378 3.86065 Alpha virt. eigenvalues -- 3.86780 3.87497 3.89354 3.90690 3.91755 Alpha virt. eigenvalues -- 3.94905 3.96544 3.97767 3.98365 3.99150 Alpha virt. eigenvalues -- 3.99901 4.00745 4.02827 4.04244 4.05532 Alpha virt. eigenvalues -- 4.07145 4.07585 4.08858 4.11317 4.12258 Alpha virt. eigenvalues -- 4.15684 4.16729 4.18222 4.20399 4.21723 Alpha virt. eigenvalues -- 4.23785 4.26127 4.26873 4.27093 4.28795 Alpha virt. eigenvalues -- 4.30377 4.31567 4.33309 4.34035 4.36777 Alpha virt. eigenvalues -- 4.38361 4.39732 4.40147 4.41856 4.42509 Alpha virt. eigenvalues -- 4.43366 4.45437 4.48929 4.50434 4.51534 Alpha virt. eigenvalues -- 4.53201 4.54230 4.55394 4.57089 4.57872 Alpha virt. eigenvalues -- 4.60424 4.61222 4.62482 4.63543 4.64389 Alpha virt. eigenvalues -- 4.65055 4.66840 4.69105 4.69823 4.70831 Alpha virt. eigenvalues -- 4.73131 4.73339 4.74135 4.77054 4.78634 Alpha virt. eigenvalues -- 4.80596 4.82979 4.83938 4.87683 4.88928 Alpha virt. eigenvalues -- 4.90903 4.91216 4.94628 4.95401 4.96409 Alpha virt. eigenvalues -- 4.97648 4.98233 4.99859 5.00861 5.03157 Alpha virt. eigenvalues -- 5.04993 5.07359 5.08812 5.09617 5.10996 Alpha virt. eigenvalues -- 5.14660 5.16002 5.17003 5.17680 5.19021 Alpha virt. eigenvalues -- 5.19952 5.21511 5.23367 5.24781 5.27958 Alpha virt. eigenvalues -- 5.28259 5.30465 5.31649 5.33785 5.34782 Alpha virt. eigenvalues -- 5.34952 5.39832 5.41751 5.43942 5.48732 Alpha virt. eigenvalues -- 5.50115 5.51008 5.53759 5.55739 5.58581 Alpha virt. eigenvalues -- 5.60896 5.63255 5.65193 5.70355 5.71935 Alpha virt. eigenvalues -- 5.75446 5.78670 5.85444 5.87762 5.92449 Alpha virt. eigenvalues -- 5.93166 5.93815 5.95060 5.97388 6.00210 Alpha virt. eigenvalues -- 6.02823 6.05005 6.08036 6.12829 6.15621 Alpha virt. eigenvalues -- 6.17710 6.25172 6.28905 6.31495 6.33972 Alpha virt. eigenvalues -- 6.35984 6.44410 6.46952 6.47609 6.49155 Alpha virt. eigenvalues -- 6.53666 6.56198 6.57154 6.59681 6.60367 Alpha virt. eigenvalues -- 6.63165 6.65532 6.66466 6.68073 6.70718 Alpha virt. eigenvalues -- 6.72254 6.76046 6.76946 6.79058 6.79924 Alpha virt. eigenvalues -- 6.91022 6.92993 6.95666 6.97979 6.99800 Alpha virt. eigenvalues -- 7.00242 7.02600 7.03928 7.06467 7.08376 Alpha virt. eigenvalues -- 7.12724 7.14050 7.15868 7.16225 7.20206 Alpha virt. eigenvalues -- 7.29055 7.32825 7.35335 7.40582 7.43427 Alpha virt. eigenvalues -- 7.48731 7.54155 7.64063 7.70709 7.71985 Alpha virt. eigenvalues -- 7.89649 7.92839 8.01534 8.19992 8.43227 Alpha virt. eigenvalues -- 8.48031 14.28290 15.23734 15.41357 15.66117 Alpha virt. eigenvalues -- 17.34235 17.68464 18.23802 18.66951 18.93637 Beta occ. eigenvalues -- -19.35590 -19.32975 -19.32146 -19.29811 -10.37120 Beta occ. eigenvalues -- -10.36441 -10.31253 -10.29314 -10.29076 -1.27279 Beta occ. eigenvalues -- -1.23762 -1.05177 -0.97144 -0.90615 -0.85443 Beta occ. eigenvalues -- -0.79331 -0.74520 -0.69979 -0.62876 -0.62149 Beta occ. eigenvalues -- -0.59501 -0.57613 -0.54911 -0.54534 -0.53557 Beta occ. eigenvalues -- -0.49941 -0.49083 -0.48318 -0.47636 -0.46812 Beta occ. eigenvalues -- -0.45710 -0.44025 -0.42476 -0.41314 -0.37493 Beta occ. eigenvalues -- -0.32703 Beta virt. eigenvalues -- -0.05843 0.02785 0.03547 0.04045 0.04144 Beta virt. eigenvalues -- 0.05426 0.05552 0.05696 0.06522 0.07365 Beta virt. eigenvalues -- 0.08065 0.08597 0.09054 0.09476 0.10300 Beta virt. eigenvalues -- 0.11228 0.11346 0.11595 0.11883 0.13034 Beta virt. eigenvalues -- 0.13198 0.13486 0.14074 0.14448 0.14915 Beta virt. eigenvalues -- 0.15172 0.15356 0.15740 0.16049 0.16327 Beta virt. eigenvalues -- 0.17746 0.18681 0.19519 0.19643 0.20328 Beta virt. eigenvalues -- 0.20656 0.21221 0.21753 0.21917 0.22708 Beta virt. eigenvalues -- 0.23776 0.24420 0.24547 0.24756 0.25030 Beta virt. eigenvalues -- 0.25859 0.26438 0.26897 0.27172 0.27662 Beta virt. eigenvalues -- 0.27925 0.28158 0.28723 0.29207 0.29678 Beta virt. eigenvalues -- 0.30149 0.30798 0.31722 0.32127 0.32671 Beta virt. eigenvalues -- 0.32982 0.34002 0.34249 0.35177 0.35298 Beta virt. eigenvalues -- 0.35673 0.36326 0.37188 0.37263 0.37608 Beta virt. eigenvalues -- 0.38218 0.38658 0.39096 0.39282 0.39751 Beta virt. eigenvalues -- 0.40222 0.40887 0.41059 0.41791 0.42092 Beta virt. eigenvalues -- 0.42442 0.42731 0.43093 0.43798 0.44783 Beta virt. eigenvalues -- 0.45002 0.45509 0.45666 0.46940 0.47346 Beta virt. eigenvalues -- 0.48177 0.49014 0.49316 0.49546 0.50080 Beta virt. eigenvalues -- 0.50571 0.51158 0.51607 0.51953 0.52305 Beta virt. eigenvalues -- 0.52882 0.53424 0.53943 0.54587 0.54899 Beta virt. eigenvalues -- 0.55656 0.56214 0.56751 0.57136 0.57402 Beta virt. eigenvalues -- 0.58829 0.59864 0.59973 0.60424 0.61251 Beta virt. eigenvalues -- 0.61530 0.62360 0.62645 0.64023 0.64803 Beta virt. eigenvalues -- 0.65480 0.66122 0.66843 0.67453 0.68433 Beta virt. eigenvalues -- 0.69131 0.69377 0.70448 0.71905 0.72256 Beta virt. eigenvalues -- 0.73871 0.74138 0.75113 0.75421 0.76064 Beta virt. eigenvalues -- 0.76925 0.77509 0.77923 0.78702 0.79024 Beta virt. eigenvalues -- 0.79791 0.80301 0.81239 0.82573 0.83125 Beta virt. eigenvalues -- 0.83708 0.83805 0.84130 0.84856 0.85754 Beta virt. eigenvalues -- 0.86469 0.86903 0.88212 0.88829 0.89194 Beta virt. eigenvalues -- 0.90314 0.90979 0.91608 0.92123 0.92215 Beta virt. eigenvalues -- 0.92902 0.93367 0.94281 0.94967 0.95360 Beta virt. eigenvalues -- 0.95861 0.96691 0.97381 0.97837 0.98501 Beta virt. eigenvalues -- 0.99048 0.99739 1.00480 1.00972 1.01687 Beta virt. eigenvalues -- 1.01907 1.02586 1.03328 1.03935 1.04294 Beta virt. eigenvalues -- 1.05073 1.06190 1.06921 1.07262 1.08144 Beta virt. eigenvalues -- 1.08820 1.09832 1.10044 1.11430 1.11769 Beta virt. eigenvalues -- 1.12000 1.12401 1.14136 1.14318 1.15129 Beta virt. eigenvalues -- 1.16082 1.16742 1.16985 1.18032 1.18587 Beta virt. eigenvalues -- 1.19022 1.20456 1.20895 1.21902 1.22580 Beta virt. eigenvalues -- 1.23055 1.24005 1.24589 1.25288 1.26090 Beta virt. eigenvalues -- 1.26839 1.27962 1.28613 1.28822 1.30115 Beta virt. eigenvalues -- 1.31160 1.32617 1.32865 1.33317 1.33922 Beta virt. eigenvalues -- 1.35086 1.35819 1.36679 1.37347 1.38142 Beta virt. eigenvalues -- 1.38525 1.39845 1.41058 1.43017 1.43221 Beta virt. eigenvalues -- 1.43570 1.44538 1.45485 1.46721 1.47069 Beta virt. eigenvalues -- 1.47962 1.48214 1.48669 1.49529 1.50604 Beta virt. eigenvalues -- 1.51161 1.51493 1.52509 1.53390 1.54804 Beta virt. eigenvalues -- 1.55406 1.55811 1.56332 1.57125 1.58150 Beta virt. eigenvalues -- 1.58328 1.58690 1.59250 1.59975 1.60734 Beta virt. eigenvalues -- 1.61294 1.62155 1.63070 1.63785 1.64573 Beta virt. eigenvalues -- 1.65127 1.65534 1.66000 1.67387 1.68139 Beta virt. eigenvalues -- 1.69194 1.69817 1.70189 1.71101 1.71912 Beta virt. eigenvalues -- 1.72535 1.73288 1.74351 1.74529 1.75713 Beta virt. eigenvalues -- 1.76085 1.77627 1.78081 1.78638 1.80111 Beta virt. eigenvalues -- 1.80623 1.81921 1.82728 1.84505 1.84904 Beta virt. eigenvalues -- 1.86150 1.87242 1.87717 1.88763 1.89522 Beta virt. eigenvalues -- 1.89816 1.90885 1.92614 1.93553 1.95095 Beta virt. eigenvalues -- 1.95527 1.96131 1.97462 1.99232 2.00230 Beta virt. eigenvalues -- 2.01141 2.02434 2.04458 2.04670 2.06595 Beta virt. eigenvalues -- 2.08490 2.09091 2.09673 2.10375 2.10775 Beta virt. eigenvalues -- 2.11640 2.12474 2.13208 2.13716 2.15621 Beta virt. eigenvalues -- 2.16425 2.17508 2.19002 2.19746 2.20971 Beta virt. eigenvalues -- 2.22516 2.23639 2.24796 2.25270 2.25811 Beta virt. eigenvalues -- 2.26514 2.28958 2.30047 2.30438 2.31200 Beta virt. eigenvalues -- 2.31857 2.34235 2.37152 2.37443 2.39044 Beta virt. eigenvalues -- 2.40369 2.40935 2.41319 2.44856 2.45829 Beta virt. eigenvalues -- 2.46771 2.48706 2.49629 2.49872 2.51467 Beta virt. eigenvalues -- 2.54527 2.55196 2.58004 2.59948 2.61922 Beta virt. eigenvalues -- 2.62257 2.63021 2.63575 2.67094 2.67657 Beta virt. eigenvalues -- 2.69718 2.70092 2.71673 2.72696 2.73850 Beta virt. eigenvalues -- 2.78068 2.78656 2.81280 2.82226 2.85779 Beta virt. eigenvalues -- 2.86827 2.88789 2.91128 2.92049 2.92602 Beta virt. eigenvalues -- 2.94074 2.95075 2.96490 3.00101 3.01037 Beta virt. eigenvalues -- 3.05547 3.06836 3.08796 3.11114 3.12855 Beta virt. eigenvalues -- 3.16029 3.16496 3.19128 3.20791 3.21864 Beta virt. eigenvalues -- 3.22296 3.22927 3.25176 3.25640 3.27642 Beta virt. eigenvalues -- 3.28622 3.29839 3.31464 3.32758 3.35051 Beta virt. eigenvalues -- 3.36054 3.37558 3.40146 3.40446 3.42405 Beta virt. eigenvalues -- 3.42681 3.43499 3.46279 3.46846 3.47217 Beta virt. eigenvalues -- 3.49064 3.50144 3.51178 3.51786 3.53714 Beta virt. eigenvalues -- 3.54450 3.55319 3.56277 3.57602 3.58304 Beta virt. eigenvalues -- 3.59801 3.61270 3.63599 3.65188 3.67574 Beta virt. eigenvalues -- 3.69642 3.69883 3.70794 3.72680 3.73022 Beta virt. eigenvalues -- 3.73900 3.75766 3.76236 3.77949 3.78695 Beta virt. eigenvalues -- 3.79007 3.80965 3.81323 3.84207 3.85640 Beta virt. eigenvalues -- 3.86288 3.87254 3.87954 3.89600 3.90946 Beta virt. eigenvalues -- 3.92078 3.95351 3.96750 3.97926 3.98631 Beta virt. eigenvalues -- 3.99360 4.00214 4.01202 4.03155 4.04388 Beta virt. eigenvalues -- 4.05728 4.07399 4.07877 4.09271 4.11600 Beta virt. eigenvalues -- 4.12463 4.15866 4.17071 4.18546 4.20584 Beta virt. eigenvalues -- 4.21962 4.24022 4.26476 4.27073 4.27438 Beta virt. eigenvalues -- 4.29060 4.30681 4.31933 4.33540 4.34255 Beta virt. eigenvalues -- 4.37228 4.38557 4.40340 4.40646 4.42120 Beta virt. eigenvalues -- 4.42766 4.43757 4.45587 4.49128 4.50955 Beta virt. eigenvalues -- 4.51797 4.53353 4.54464 4.55711 4.57200 Beta virt. eigenvalues -- 4.58059 4.60626 4.61365 4.62673 4.63843 Beta virt. eigenvalues -- 4.64576 4.65266 4.67006 4.69250 4.69926 Beta virt. eigenvalues -- 4.71260 4.73371 4.73858 4.74320 4.77278 Beta virt. eigenvalues -- 4.78906 4.80821 4.83298 4.84020 4.87803 Beta virt. eigenvalues -- 4.89045 4.91094 4.91511 4.94816 4.95697 Beta virt. eigenvalues -- 4.96510 4.97785 4.98375 5.00003 5.00984 Beta virt. eigenvalues -- 5.03300 5.05369 5.07470 5.09004 5.09718 Beta virt. eigenvalues -- 5.11157 5.14820 5.16098 5.17179 5.17815 Beta virt. eigenvalues -- 5.19159 5.20084 5.21725 5.23595 5.24911 Beta virt. eigenvalues -- 5.28074 5.28472 5.30617 5.31963 5.33943 Beta virt. eigenvalues -- 5.34900 5.35292 5.40051 5.41879 5.44061 Beta virt. eigenvalues -- 5.48877 5.50218 5.51218 5.53924 5.55829 Beta virt. eigenvalues -- 5.59039 5.61023 5.63549 5.65421 5.70796 Beta virt. eigenvalues -- 5.72162 5.75751 5.78874 5.85801 5.88301 Beta virt. eigenvalues -- 5.92575 5.93708 5.93932 5.95204 5.97651 Beta virt. eigenvalues -- 6.00282 6.02980 6.05215 6.08285 6.13394 Beta virt. eigenvalues -- 6.16008 6.17989 6.25826 6.29484 6.31966 Beta virt. eigenvalues -- 6.34306 6.36607 6.44951 6.47312 6.47910 Beta virt. eigenvalues -- 6.49426 6.53791 6.56367 6.57459 6.59892 Beta virt. eigenvalues -- 6.61173 6.63605 6.66692 6.67687 6.68710 Beta virt. eigenvalues -- 6.71595 6.72898 6.76367 6.77399 6.79981 Beta virt. eigenvalues -- 6.81129 6.91534 6.93659 6.96406 6.99076 Beta virt. eigenvalues -- 7.00478 7.01256 7.03092 7.04933 7.06972 Beta virt. eigenvalues -- 7.09198 7.13486 7.14764 7.16489 7.18150 Beta virt. eigenvalues -- 7.22340 7.30018 7.33709 7.36095 7.41400 Beta virt. eigenvalues -- 7.44218 7.49468 7.55721 7.64546 7.71808 Beta virt. eigenvalues -- 7.73059 7.90141 7.93722 8.03311 8.20159 Beta virt. eigenvalues -- 8.43675 8.48354 14.29660 15.24084 15.41742 Beta virt. eigenvalues -- 15.66287 17.34326 17.68548 18.23835 18.67680 Beta virt. eigenvalues -- 18.93717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.183040 0.379306 0.445431 0.372098 -0.219399 -0.098587 2 H 0.379306 0.353745 -0.003132 -0.015496 -0.007114 -0.001970 3 H 0.445431 -0.003132 0.373248 0.002916 -0.003400 -0.033606 4 H 0.372098 -0.015496 0.002916 0.415512 -0.031766 0.001633 5 C -0.219399 -0.007114 -0.003400 -0.031766 5.931814 0.337509 6 H -0.098587 -0.001970 -0.033606 0.001633 0.337509 0.558422 7 C -0.060699 0.007650 -0.010109 -0.060981 -0.221276 -0.076322 8 H -0.002978 0.003325 -0.004589 -0.002427 -0.081478 -0.015034 9 C -0.059849 0.002920 0.006007 -0.017398 0.006202 -0.000634 10 H -0.006942 -0.000959 -0.000084 -0.001873 0.015918 0.000947 11 H 0.005077 0.000326 0.001797 -0.002236 -0.027627 -0.010950 12 C -0.010830 0.000836 0.000226 -0.001216 -0.034201 -0.017318 13 H 0.001554 -0.000414 0.000965 -0.000168 0.024226 0.005806 14 H 0.000141 0.000000 -0.000242 0.000085 -0.007385 0.001786 15 H 0.001136 0.000017 0.000265 -0.000099 0.004137 0.000135 16 O 0.068097 -0.002517 0.007326 0.020284 -0.239103 -0.087110 17 O -0.013268 -0.001109 -0.000464 -0.001607 0.081121 0.023605 18 H -0.007477 0.000009 -0.000407 -0.005223 -0.010525 0.002311 19 O 0.075875 0.004173 0.004012 0.022444 -0.022042 -0.006250 20 O 0.008929 0.003802 -0.001613 -0.018158 -0.056706 0.010552 7 8 9 10 11 12 1 C -0.060699 -0.002978 -0.059849 -0.006942 0.005077 -0.010830 2 H 0.007650 0.003325 0.002920 -0.000959 0.000326 0.000836 3 H -0.010109 -0.004589 0.006007 -0.000084 0.001797 0.000226 4 H -0.060981 -0.002427 -0.017398 -0.001873 -0.002236 -0.001216 5 C -0.221276 -0.081478 0.006202 0.015918 -0.027627 -0.034201 6 H -0.076322 -0.015034 -0.000634 0.000947 -0.010950 -0.017318 7 C 7.271075 0.161903 -0.828864 -0.045785 -0.189253 0.049501 8 H 0.161903 0.705258 -0.142439 -0.010025 -0.008091 -0.014544 9 C -0.828864 -0.142439 6.419352 0.457075 0.547035 -0.002681 10 H -0.045785 -0.010025 0.457075 0.464409 -0.017778 -0.064928 11 H -0.189253 -0.008091 0.547035 -0.017778 0.475221 -0.014491 12 C 0.049501 -0.014544 -0.002681 -0.064928 -0.014491 5.879795 13 H -0.029553 -0.022106 0.041598 0.011107 -0.006599 0.281028 14 H 0.015029 0.006153 -0.066582 -0.011956 -0.010403 0.462831 15 H -0.020971 -0.029247 0.025175 -0.006538 0.004554 0.385461 16 O 0.102193 0.017444 -0.007355 0.000505 0.002631 0.003300 17 O -0.233846 -0.049803 -0.002680 0.000988 -0.002886 0.004366 18 H 0.019608 -0.013674 0.013673 -0.002646 0.002054 0.000646 19 O -0.555362 0.000981 0.093016 0.013554 0.007866 0.019883 20 O -0.096168 0.000572 0.006785 -0.012965 0.001102 -0.001017 13 14 15 16 17 18 1 C 0.001554 0.000141 0.001136 0.068097 -0.013268 -0.007477 2 H -0.000414 0.000000 0.000017 -0.002517 -0.001109 0.000009 3 H 0.000965 -0.000242 0.000265 0.007326 -0.000464 -0.000407 4 H -0.000168 0.000085 -0.000099 0.020284 -0.001607 -0.005223 5 C 0.024226 -0.007385 0.004137 -0.239103 0.081121 -0.010525 6 H 0.005806 0.001786 0.000135 -0.087110 0.023605 0.002311 7 C -0.029553 0.015029 -0.020971 0.102193 -0.233846 0.019608 8 H -0.022106 0.006153 -0.029247 0.017444 -0.049803 -0.013674 9 C 0.041598 -0.066582 0.025175 -0.007355 -0.002680 0.013673 10 H 0.011107 -0.011956 -0.006538 0.000505 0.000988 -0.002646 11 H -0.006599 -0.010403 0.004554 0.002631 -0.002886 0.002054 12 C 0.281028 0.462831 0.385461 0.003300 0.004366 0.000646 13 H 0.403087 -0.039152 0.018142 -0.011581 0.020931 -0.000077 14 H -0.039152 0.433115 -0.005747 0.000646 0.000249 -0.000022 15 H 0.018142 -0.005747 0.378593 -0.001668 0.006212 0.000860 16 O -0.011581 0.000646 -0.001668 8.888461 -0.254724 0.011022 17 O 0.020931 0.000249 0.006212 -0.254724 8.940853 0.003132 18 H -0.000077 -0.000022 0.000860 0.011022 0.003132 0.547001 19 O 0.008675 -0.000771 0.000070 0.018706 0.023759 0.033411 20 O -0.000693 0.000223 0.000367 -0.017724 0.012786 0.195870 19 20 1 C 0.075875 0.008929 2 H 0.004173 0.003802 3 H 0.004012 -0.001613 4 H 0.022444 -0.018158 5 C -0.022042 -0.056706 6 H -0.006250 0.010552 7 C -0.555362 -0.096168 8 H 0.000981 0.000572 9 C 0.093016 0.006785 10 H 0.013554 -0.012965 11 H 0.007866 0.001102 12 C 0.019883 -0.001017 13 H 0.008675 -0.000693 14 H -0.000771 0.000223 15 H 0.000070 0.000367 16 O 0.018706 -0.017724 17 O 0.023759 0.012786 18 H 0.033411 0.195870 19 O 9.095816 -0.223980 20 O -0.223980 8.530487 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.016892 -0.010097 0.007286 -0.007352 0.001927 -0.000585 2 H -0.010097 0.007761 -0.001934 0.001597 0.003896 -0.001715 3 H 0.007286 -0.001934 0.002955 -0.000248 -0.004329 -0.001499 4 H -0.007352 0.001597 -0.000248 -0.004003 0.007276 0.000438 5 C 0.001927 0.003896 -0.004329 0.007276 0.019162 -0.000856 6 H -0.000585 -0.001715 -0.001499 0.000438 -0.000856 0.011347 7 C -0.002927 0.000526 0.000720 0.000934 -0.035964 -0.032853 8 H -0.003054 -0.002759 -0.000037 -0.000878 0.021743 0.003388 9 C 0.001272 0.000079 0.000134 0.000733 0.010999 0.010024 10 H 0.000436 -0.000168 0.000023 0.000096 0.002938 0.000852 11 H 0.000577 -0.000738 0.000075 0.000107 -0.000357 0.000557 12 C -0.000081 0.000941 0.000147 -0.000151 -0.002580 -0.004705 13 H -0.000246 0.000537 0.000050 -0.000037 -0.001303 -0.001987 14 H -0.000105 -0.000161 -0.000030 0.000015 0.001486 0.000867 15 H 0.000038 0.000152 0.000032 -0.000060 -0.001734 -0.001323 16 O 0.002386 0.000100 0.000814 -0.000384 -0.008700 -0.003467 17 O 0.001798 -0.000954 -0.000521 0.001212 0.018612 0.012464 18 H -0.000178 0.000281 0.000051 -0.000231 -0.004878 -0.000789 19 O -0.002532 0.003380 -0.000354 -0.000154 0.000441 0.001676 20 O 0.001857 -0.002176 0.000140 -0.000793 0.007586 0.002105 7 8 9 10 11 12 1 C -0.002927 -0.003054 0.001272 0.000436 0.000577 -0.000081 2 H 0.000526 -0.002759 0.000079 -0.000168 -0.000738 0.000941 3 H 0.000720 -0.000037 0.000134 0.000023 0.000075 0.000147 4 H 0.000934 -0.000878 0.000733 0.000096 0.000107 -0.000151 5 C -0.035964 0.021743 0.010999 0.002938 -0.000357 -0.002580 6 H -0.032853 0.003388 0.010024 0.000852 0.000557 -0.004705 7 C 1.091940 -0.113510 -0.181554 -0.025319 0.001924 0.041590 8 H -0.113510 -0.069579 0.035610 0.003895 0.001211 -0.006961 9 C -0.181554 0.035610 0.062041 0.011392 0.003239 -0.016153 10 H -0.025319 0.003895 0.011392 0.005408 -0.000497 -0.004237 11 H 0.001924 0.001211 0.003239 -0.000497 0.004405 0.001577 12 C 0.041590 -0.006961 -0.016153 -0.004237 0.001577 0.018462 13 H 0.016833 -0.002919 -0.007582 -0.000978 0.000731 0.002504 14 H -0.010223 0.001191 0.007646 0.001007 0.000331 -0.003420 15 H 0.015584 0.000068 -0.007710 -0.000642 -0.000303 0.002348 16 O 0.019096 -0.002529 -0.002435 -0.000400 0.000028 0.000548 17 O -0.151726 -0.018183 0.018795 0.001344 0.000537 -0.007882 18 H 0.020130 -0.001740 -0.001228 -0.000057 -0.000134 0.000558 19 O -0.102042 0.008515 0.014937 0.001665 0.001228 -0.002092 20 O -0.035870 0.008584 0.006093 0.000806 0.000897 -0.001284 13 14 15 16 17 18 1 C -0.000246 -0.000105 0.000038 0.002386 0.001798 -0.000178 2 H 0.000537 -0.000161 0.000152 0.000100 -0.000954 0.000281 3 H 0.000050 -0.000030 0.000032 0.000814 -0.000521 0.000051 4 H -0.000037 0.000015 -0.000060 -0.000384 0.001212 -0.000231 5 C -0.001303 0.001486 -0.001734 -0.008700 0.018612 -0.004878 6 H -0.001987 0.000867 -0.001323 -0.003467 0.012464 -0.000789 7 C 0.016833 -0.010223 0.015584 0.019096 -0.151726 0.020130 8 H -0.002919 0.001191 0.000068 -0.002529 -0.018183 -0.001740 9 C -0.007582 0.007646 -0.007710 -0.002435 0.018795 -0.001228 10 H -0.000978 0.001007 -0.000642 -0.000400 0.001344 -0.000057 11 H 0.000731 0.000331 -0.000303 0.000028 0.000537 -0.000134 12 C 0.002504 -0.003420 0.002348 0.000548 -0.007882 0.000558 13 H 0.002166 -0.002183 0.001471 -0.000206 -0.002190 0.000195 14 H -0.002183 -0.000444 -0.000360 -0.000095 0.001091 -0.000048 15 H 0.001471 -0.000360 -0.000710 0.000178 -0.002787 0.000094 16 O -0.000206 -0.000095 0.000178 0.085432 -0.039775 0.003766 17 O -0.002190 0.001091 -0.002787 -0.039775 0.564864 -0.007722 18 H 0.000195 -0.000048 0.000094 0.003766 -0.007722 0.005354 19 O -0.000662 0.000447 -0.000808 -0.000838 0.013139 -0.002408 20 O -0.000447 0.000082 -0.000212 -0.006355 0.008019 -0.004064 19 20 1 C -0.002532 0.001857 2 H 0.003380 -0.002176 3 H -0.000354 0.000140 4 H -0.000154 -0.000793 5 C 0.000441 0.007586 6 H 0.001676 0.002105 7 C -0.102042 -0.035870 8 H 0.008515 0.008584 9 C 0.014937 0.006093 10 H 0.001665 0.000806 11 H 0.001228 0.000897 12 C -0.002092 -0.001284 13 H -0.000662 -0.000447 14 H 0.000447 0.000082 15 H -0.000808 -0.000212 16 O -0.000838 -0.006355 17 O 0.013139 0.008019 18 H -0.002408 -0.004064 19 O 0.200797 -0.012545 20 O -0.012545 0.022847 Mulliken charges and spin densities: 1 2 1 C -1.060655 0.007312 2 H 0.276602 -0.001453 3 H 0.215454 0.003475 4 H 0.323675 -0.001883 5 C 0.561094 0.035367 6 H 0.405074 -0.006058 7 C 0.802231 0.517293 8 H 0.500801 -0.137943 9 C -0.490357 -0.033668 10 H 0.217977 -0.002437 11 H 0.242652 0.015396 12 C -0.926643 0.019129 13 H 0.293221 0.003748 14 H 0.222001 -0.002906 15 H 0.239147 0.003316 16 O -0.518830 0.047165 17 O -0.557614 0.410134 18 H 0.210454 0.006953 19 O -0.613834 0.121791 20 O -0.342449 -0.004731 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.244924 0.007450 5 C 0.966168 0.029309 7 C 0.802231 0.517293 9 C -0.029728 -0.020709 12 C -0.172274 0.023287 16 O -0.518830 0.047165 17 O -0.056813 0.272192 19 O -0.613834 0.121791 20 O -0.131996 0.002222 Electronic spatial extent (au): = 1233.4572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2554 Y= 0.6238 Z= 1.8589 Tot= 2.9886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1648 YY= -62.4000 ZZ= -52.1715 XY= -0.5897 XZ= 0.3551 YZ= -3.0982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7473 YY= -6.4879 ZZ= 3.7406 XY= -0.5897 XZ= 0.3551 YZ= -3.0982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8883 YYY= -0.0227 ZZZ= -8.3685 XYY= -3.6907 XXY= 2.0216 XXZ= -2.9450 XZZ= 7.6023 YZZ= 4.6032 YYZ= 5.7628 XYZ= -1.9212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.4701 YYYY= -436.3554 ZZZZ= -352.0406 XXXY= -4.9296 XXXZ= -12.3509 YYYX= -3.8686 YYYZ= -4.9264 ZZZX= -10.7758 ZZZY= -7.8773 XXYY= -207.2061 XXZZ= -180.0249 YYZZ= -134.8225 XXYZ= -1.0691 YYXZ= 3.4484 ZZXY= 1.6263 N-N= 5.199928117798D+02 E-N=-2.206526388187D+03 KE= 4.949753044919D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00138 1.55178 0.55371 0.51762 2 H(1) 0.00029 1.28106 0.45711 0.42731 3 H(1) 0.00204 9.12418 3.25573 3.04350 4 H(1) -0.00019 -0.86997 -0.31043 -0.29019 5 C(13) -0.01548 -17.40502 -6.21054 -5.80569 6 H(1) 0.00206 9.20955 3.28620 3.07197 7 C(13) 0.04436 49.87418 17.79635 16.63624 8 H(1) -0.01221 -54.59211 -19.47982 -18.20997 9 C(13) -0.00758 -8.51739 -3.03922 -2.84110 10 H(1) 0.00092 4.13445 1.47527 1.37910 11 H(1) 0.01083 48.41758 17.27660 16.15037 12 C(13) 0.01108 12.45177 4.44310 4.15346 13 H(1) -0.00013 -0.56222 -0.20061 -0.18754 14 H(1) 0.00016 0.69912 0.24946 0.23320 15 H(1) -0.00025 -1.09580 -0.39101 -0.36552 16 O(17) 0.04741 -28.73755 -10.25427 -9.58581 17 O(17) 0.04095 -24.82422 -8.85790 -8.28047 18 H(1) 0.00167 7.44445 2.65637 2.48320 19 O(17) 0.01956 -11.85428 -4.22990 -3.95416 20 O(17) 0.02513 -15.23523 -5.43631 -5.08193 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002616 -0.008067 0.005451 2 Atom -0.003248 -0.003029 0.006277 3 Atom -0.001181 -0.001126 0.002307 4 Atom 0.002346 -0.002366 0.000020 5 Atom -0.002056 0.038212 -0.036156 6 Atom -0.004264 0.001159 0.003104 7 Atom -0.261357 -0.211808 0.473165 8 Atom -0.054170 0.070954 -0.016783 9 Atom 0.002475 -0.005712 0.003237 10 Atom 0.005272 0.000344 -0.005616 11 Atom 0.001852 -0.004544 0.002692 12 Atom 0.012206 -0.003555 -0.008651 13 Atom 0.003309 -0.000283 -0.003025 14 Atom 0.004230 -0.002196 -0.002034 15 Atom 0.007311 -0.003841 -0.003470 16 Atom -0.181184 0.264958 -0.083773 17 Atom -0.664182 1.588512 -0.924330 18 Atom 0.002673 0.001158 -0.003831 19 Atom -0.149784 -0.305384 0.455168 20 Atom -0.057809 0.005785 0.052024 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000592 0.011719 0.000267 2 Atom -0.000152 0.002897 0.001349 3 Atom -0.000972 0.003311 -0.001008 4 Atom 0.001146 0.005270 0.000846 5 Atom -0.062033 0.012132 -0.005864 6 Atom 0.001643 -0.004039 -0.007019 7 Atom 0.034195 0.114850 0.236451 8 Atom -0.069347 -0.031797 0.100614 9 Atom -0.004882 -0.008997 0.008260 10 Atom -0.007662 -0.001371 0.001540 11 Atom -0.002803 -0.005816 0.002189 12 Atom 0.008436 -0.001634 0.000290 13 Atom 0.003826 -0.003423 -0.001389 14 Atom 0.000222 -0.001355 0.000310 15 Atom 0.001815 0.002418 0.001447 16 Atom 0.061044 -0.063992 -0.225360 17 Atom -0.827202 0.002078 -0.016554 18 Atom 0.004911 -0.008500 -0.000947 19 Atom 0.085197 0.372498 0.206590 20 Atom 0.016936 -0.017605 -0.048143 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -1.148 -0.410 -0.383 0.4672 0.7856 -0.4058 1 C(13) Bbb -0.0073 -0.977 -0.349 -0.326 -0.5845 0.6187 0.5250 Bcc 0.0158 2.125 0.758 0.709 0.6634 -0.0081 0.7482 Baa -0.0043 -2.290 -0.817 -0.764 0.8634 0.4132 -0.2894 2 H(1) Bbb -0.0030 -1.574 -0.562 -0.525 -0.4307 0.9025 0.0033 Bcc 0.0072 3.865 1.379 1.289 0.2626 0.1218 0.9572 Baa -0.0032 -1.724 -0.615 -0.575 0.8595 0.1650 -0.4838 3 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 -0.0249 0.9588 0.2829 Bcc 0.0046 2.470 0.881 0.824 0.5106 -0.2311 0.8282 Baa -0.0042 -2.249 -0.803 -0.750 -0.6295 0.0348 0.7762 4 H(1) Bbb -0.0026 -1.379 -0.492 -0.460 -0.0976 0.9875 -0.1234 Bcc 0.0068 3.628 1.295 1.210 0.7709 0.1535 0.6182 Baa -0.0502 -6.743 -2.406 -2.249 0.7493 0.4964 -0.4385 5 C(13) Bbb -0.0342 -4.592 -1.639 -1.532 0.3030 0.3318 0.8934 Bcc 0.0845 11.335 4.045 3.781 -0.5889 0.8022 -0.0982 Baa -0.0066 -3.508 -1.252 -1.170 0.7393 0.3596 0.5693 6 H(1) Bbb -0.0038 -2.035 -0.726 -0.679 -0.6155 0.7038 0.3547 Bcc 0.0104 5.543 1.978 1.849 -0.2731 -0.6126 0.7417 Baa -0.2858 -38.355 -13.686 -12.794 0.2067 0.9248 -0.3194 7 C(13) Bbb -0.2784 -37.362 -13.332 -12.463 0.9678 -0.2412 -0.0720 Bcc 0.5642 75.717 27.018 25.256 0.1436 0.2942 0.9449 Baa -0.0924 -49.288 -17.587 -16.441 0.6340 0.5825 -0.5087 8 H(1) Bbb -0.0707 -37.735 -13.465 -12.587 0.7000 -0.1528 0.6976 Bcc 0.1631 87.023 31.052 29.028 -0.3287 0.7983 0.5046 Baa -0.0107 -1.430 -0.510 -0.477 -0.0540 0.8425 -0.5360 9 C(13) Bbb -0.0053 -0.708 -0.253 -0.236 0.7942 0.3616 0.4884 Bcc 0.0159 2.138 0.763 0.713 -0.6052 0.3993 0.6887 Baa -0.0061 -3.245 -1.158 -1.083 -0.1850 -0.4321 0.8827 10 H(1) Bbb -0.0050 -2.677 -0.955 -0.893 0.5702 0.6843 0.4545 Bcc 0.0111 5.922 2.113 1.975 0.8004 -0.5874 -0.1198 Baa -0.0056 -2.987 -1.066 -0.996 0.3519 0.9360 -0.0003 11 H(1) Bbb -0.0034 -1.822 -0.650 -0.608 0.6562 -0.2464 0.7132 Bcc 0.0090 4.810 1.716 1.604 -0.6675 0.2512 0.7010 Baa -0.0092 -1.229 -0.439 -0.410 0.2156 -0.3712 0.9032 12 C(13) Bbb -0.0068 -0.911 -0.325 -0.304 -0.3365 0.8400 0.4256 Bcc 0.0159 2.140 0.764 0.714 0.9167 0.3957 -0.0562 Baa -0.0045 -2.427 -0.866 -0.810 0.4390 -0.1030 0.8926 13 H(1) Bbb -0.0025 -1.337 -0.477 -0.446 -0.3974 0.8687 0.2957 Bcc 0.0071 3.764 1.343 1.256 0.8058 0.4845 -0.3404 Baa -0.0026 -1.393 -0.497 -0.465 0.1684 -0.6465 0.7441 14 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.1131 0.7625 0.6370 Bcc 0.0045 2.409 0.859 0.803 0.9792 0.0232 -0.2015 Baa -0.0051 -2.732 -0.975 -0.911 0.0251 0.7332 -0.6796 15 H(1) Bbb -0.0031 -1.638 -0.584 -0.546 -0.2781 0.6581 0.6997 Bcc 0.0082 4.370 1.559 1.458 0.9602 0.1714 0.2204 Baa -0.2241 16.214 5.786 5.409 0.6941 0.2280 0.6828 16 O(17) Bbb -0.1636 11.837 4.224 3.949 0.7052 -0.4061 -0.5812 Bcc 0.3877 -28.052 -10.010 -9.357 0.1448 0.8849 -0.4427 Baa -0.9362 67.740 24.171 22.596 0.9167 0.3021 0.2615 17 O(17) Bbb -0.9236 66.828 23.846 22.292 -0.2503 -0.0761 0.9652 Bcc 1.8597 -134.569 -48.017 -44.887 -0.3114 0.9502 -0.0059 Baa -0.0101 -5.377 -1.919 -1.794 0.5948 -0.1942 0.7800 18 H(1) Bbb -0.0007 -0.362 -0.129 -0.121 -0.2494 0.8779 0.4088 Bcc 0.0108 5.739 2.048 1.914 0.7642 0.4378 -0.4737 Baa -0.3599 26.041 9.292 8.686 0.2127 0.9196 -0.3303 19 O(17) Bbb -0.3230 23.375 8.341 7.797 0.8837 -0.3253 -0.3366 Bcc 0.6829 -49.416 -17.633 -16.483 0.4170 0.2203 0.8818 Baa -0.0624 4.516 1.611 1.506 0.9785 -0.1945 0.0687 20 O(17) Bbb -0.0239 1.728 0.616 0.576 0.1251 0.8244 0.5520 Bcc 0.0863 -6.244 -2.228 -2.083 -0.1640 -0.5315 0.8310 --------------------------------------------------------------------------------- 1\1\GINC-NODE222\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\27-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.2738937567,-0.1943575854,1.8459460018\H,0.6587673657,0 .3199490059,2.584128884\H,1.7530391358,-1.0413816854,2.3346262369\H,2. 0363545235,0.4891191008,1.483247906\C,0.4009930376,-0.6819715588,0.715 0623784\H,-0.364952453,-1.3730423733,1.0812823052\C,-0.3790383137,0.39 80349131,-0.0810167151\H,-0.2937155377,-0.4221902107,-1.1160160017\C,- 1.7941165158,0.6938810539,0.3480644613\H,-2.0952854037,1.6371066902,-0 .107215023\H,-1.8039712665,0.8533361607,1.4312474827\C,-2.7837284059,- 0.4049434835,-0.0277929783\H,-2.5125498583,-1.3654687214,0.4090529916\ H,-3.7812660777,-0.147691047,0.3247075632\H,-2.8274227819,-0.534895221 8,-1.1085874797\O,1.1917009776,-1.3407931254,-0.2560496708\O,0.3506487 666,-1.4933028443,-1.3579827532\H,1.5098685098,0.7797426979,-1.4957564 352\O,0.2399436408,1.5909189223,-0.3416679754\O,1.5808179001,1.4200673 121,-0.7719861785\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8121474\ S2=0.75925\S2-1=0.\S2A=0.750044\RMSD=6.436e-09\RMSF=1.181e-06\Dipole=- 0.8995974,0.2301097,0.7212955\Quadrupole=2.0467194,-4.8190944,2.772375 ,-0.3120049,0.2873583,-2.3292044\PG=C01 [X(C5H11O4)]\\@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 19 days 11 hours 9 minutes 41.4 seconds. File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 01:56:21 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.2738937567,-0.1943575854,1.8459460018 H,0,0.6587673657,0.3199490059,2.584128884 H,0,1.7530391358,-1.0413816854,2.3346262369 H,0,2.0363545235,0.4891191008,1.483247906 C,0,0.4009930376,-0.6819715588,0.7150623784 H,0,-0.364952453,-1.3730423733,1.0812823052 C,0,-0.3790383137,0.3980349131,-0.0810167151 H,0,-0.2937155377,-0.4221902107,-1.1160160017 C,0,-1.7941165158,0.6938810539,0.3480644613 H,0,-2.0952854037,1.6371066902,-0.107215023 H,0,-1.8039712665,0.8533361607,1.4312474827 C,0,-2.7837284059,-0.4049434835,-0.0277929783 H,0,-2.5125498583,-1.3654687214,0.4090529916 H,0,-3.7812660777,-0.147691047,0.3247075632 H,0,-2.8274227819,-0.5348952218,-1.1085874797 O,0,1.1917009776,-1.3407931254,-0.2560496708 O,0,0.3506487666,-1.4933028443,-1.3579827532 H,0,1.5098685098,0.7797426979,-1.4957564352 O,0,0.2399436408,1.5909189223,-0.3416679754 O,0,1.5808179001,1.4200673121,-0.7719861785 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0947 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.552 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.415 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3234 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.508 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.369 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2732 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5258 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3946 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.969 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4186 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1463 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.989 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4805 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.2927 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8389 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.0379 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9714 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.7523 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.9628 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.0252 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.0653 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.6448 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.4139 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.5296 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 118.4765 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.8681 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 111.2244 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.9097 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.6436 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.0745 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.5727 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.4062 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.5445 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.9476 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.0442 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.0067 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.14 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.8728 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8502 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.6137 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.2167 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.8437 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.6151 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 112.3462 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.7075 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.7899 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 60.4836 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 179.4526 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.8187 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 179.0922 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -61.9389 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.8223 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -59.9041 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 59.0648 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 150.6759 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -94.2032 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 38.425 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -85.9365 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 29.1843 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 161.8126 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 28.8797 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 144.0005 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -83.3713 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -167.96 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 70.1416 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -41.8093 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -10.4264 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -129.0265 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 108.7931 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 164.433 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 49.2408 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -73.4049 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -96.7373 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 148.0705 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 25.4248 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 27.2518 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -87.9404 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 149.4139 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 44.0253 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -53.6942 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -179.2639 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -13.2472 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.7581 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.7828 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.4681 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 179.8727 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -60.1026 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 59.6465 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -63.07 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 56.9547 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 176.7038 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 31.6675 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 51.7072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273894 -0.194358 1.845946 2 1 0 0.658767 0.319949 2.584129 3 1 0 1.753039 -1.041382 2.334626 4 1 0 2.036355 0.489119 1.483248 5 6 0 0.400993 -0.681972 0.715062 6 1 0 -0.364952 -1.373042 1.081282 7 6 0 -0.379038 0.398035 -0.081017 8 1 0 -0.293716 -0.422190 -1.116016 9 6 0 -1.794117 0.693881 0.348064 10 1 0 -2.095285 1.637107 -0.107215 11 1 0 -1.803971 0.853336 1.431247 12 6 0 -2.783728 -0.404943 -0.027793 13 1 0 -2.512550 -1.365469 0.409053 14 1 0 -3.781266 -0.147691 0.324708 15 1 0 -2.827423 -0.534895 -1.108587 16 8 0 1.191701 -1.340793 -0.256050 17 8 0 0.350649 -1.493303 -1.357983 18 1 0 1.509869 0.779743 -1.495756 19 8 0 0.239944 1.590919 -0.341668 20 8 0 1.580818 1.420067 -0.771986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089865 0.000000 3 H 1.088962 1.764342 0.000000 4 H 1.086295 1.771526 1.774132 0.000000 5 C 1.509510 2.136282 2.140138 2.153130 0.000000 6 H 2.158663 2.484506 2.483296 3.065207 1.094700 7 C 2.606971 2.861143 3.528882 2.879122 1.551968 8 H 3.358947 3.892180 4.059499 3.607753 1.975590 9 C 3.527790 3.340127 4.420393 4.000385 2.616518 10 H 4.303541 4.069772 5.286444 4.573609 3.505092 11 H 3.277635 2.771050 4.130178 3.857909 2.780640 12 C 4.474320 4.381596 5.154448 5.129892 3.281925 13 H 4.215841 4.198671 4.691281 5.028511 3.008246 14 H 5.279298 5.003755 5.955417 5.965941 4.234280 15 H 5.066165 5.149799 5.752641 5.605582 3.710795 16 O 2.395716 3.332971 2.667649 2.662175 1.415035 17 O 3.578379 4.350065 3.975713 3.852816 2.226726 18 H 3.488772 4.193000 4.248230 3.039098 2.872966 19 O 3.006979 3.217307 4.047347 2.787718 2.511702 20 O 3.090977 3.650198 3.967295 2.481987 2.832290 6 7 8 9 10 6 H 0.000000 7 C 2.118455 0.000000 8 H 2.395269 1.323357 0.000000 9 C 2.617688 1.508006 2.374942 0.000000 10 H 3.669820 2.116953 2.916168 1.089797 0.000000 11 H 2.673951 2.127129 3.224344 1.094901 1.751007 12 C 2.831562 2.535772 2.717479 1.525784 2.156439 13 H 2.250361 2.811047 2.852864 2.181923 3.075077 14 H 3.707437 3.469522 3.783390 2.158136 2.492908 15 H 3.400262 2.814400 2.536224 2.167821 2.501273 16 O 2.052478 2.349762 1.946750 3.663326 4.437828 17 O 2.544909 2.395881 1.273199 3.506335 4.164910 18 H 3.845850 2.390640 2.200400 3.784622 3.957304 19 O 3.343016 1.368959 2.221940 2.327619 2.347423 20 O 3.875834 2.315821 2.650688 3.629331 3.742026 11 12 13 14 15 11 H 0.000000 12 C 2.161479 0.000000 13 H 2.543631 1.089487 0.000000 14 H 2.477132 1.088814 1.760607 0.000000 15 H 3.070082 1.089456 1.758474 1.764675 0.000000 16 O 4.078631 4.090471 3.763568 5.146958 4.186842 17 O 4.234254 3.574668 3.366996 4.659918 3.328796 18 H 4.422025 4.689709 4.940656 5.671889 4.548656 19 O 2.804433 3.636561 4.108531 4.431360 3.809985 20 O 4.078262 4.788920 5.090160 5.693202 4.834022 16 17 18 19 20 16 O 0.000000 17 O 1.394591 0.000000 18 H 2.476848 2.555290 0.000000 19 O 3.083522 3.249242 1.898061 0.000000 20 O 2.835481 3.216276 0.968965 1.418558 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300252 -0.199728 1.819947 2 1 0 0.701633 0.325801 2.563775 3 1 0 1.773041 -1.052011 2.305664 4 1 0 2.068022 0.471477 1.445712 5 6 0 0.406717 -0.678314 0.701389 6 1 0 -0.364604 -1.357049 1.079213 7 6 0 -0.367285 0.410286 -0.088850 8 1 0 -0.306398 -0.414423 -1.122010 9 6 0 -1.772624 0.727950 0.356338 10 1 0 -2.065675 1.673958 -0.098465 11 1 0 -1.767000 0.891026 1.439012 12 6 0 -2.782480 -0.357655 -0.003759 13 1 0 -2.519888 -1.320587 0.433035 14 1 0 -3.771841 -0.084866 0.359926 15 1 0 -2.841189 -0.490449 -1.083496 16 8 0 1.175968 -1.351633 -0.276985 17 8 0 0.319461 -1.495518 -1.368121 18 1 0 1.509580 0.760068 -1.527665 19 8 0 0.265620 1.593246 -0.361040 20 8 0 1.598557 1.401632 -0.806991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8333887 1.3307545 1.1766955 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 520.0054457031 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9928117798 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts034.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 = 0.7592 S= 0.5046 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) = -497.812147413 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.98549454D+02 **** Warning!!: The largest beta MO coefficient is 0.98658708D+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= 8.03D+01 3.57D+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= 1.49D+01 3.96D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.23D-01 1.65D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-02 2.01D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.85D-04 1.61D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.83D-06 1.59D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 6.34D-08 1.85D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.41D-10 1.70D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.66D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.77D-14 1.58D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.07D-15 4.03D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.76D-15 5.80D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 490 with 63 vectors. Isotropic polarizability for W= 0.000000 88.09 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 -- -19.35961 -19.33000 -19.32321 -19.30891 -10.37702 Alpha occ. eigenvalues -- -10.36477 -10.31231 -10.29333 -10.29082 -1.27892 Alpha occ. eigenvalues -- -1.24958 -1.05711 -0.98973 -0.91196 -0.85998 Alpha occ. eigenvalues -- -0.80093 -0.74850 -0.70467 -0.64038 -0.63499 Alpha occ. eigenvalues -- -0.60633 -0.58108 -0.55363 -0.55090 -0.54245 Alpha occ. eigenvalues -- -0.50944 -0.49498 -0.49245 -0.47968 -0.47487 Alpha occ. eigenvalues -- -0.46236 -0.44618 -0.43664 -0.42730 -0.39674 Alpha occ. eigenvalues -- -0.34541 -0.31005 Alpha virt. eigenvalues -- 0.02649 0.03492 0.03988 0.04030 0.05375 Alpha virt. eigenvalues -- 0.05429 0.05638 0.06461 0.07239 0.07970 Alpha virt. eigenvalues -- 0.08482 0.08869 0.09310 0.10209 0.11049 Alpha virt. eigenvalues -- 0.11227 0.11489 0.11798 0.12852 0.13032 Alpha virt. eigenvalues -- 0.13415 0.13866 0.14370 0.14750 0.14999 Alpha virt. eigenvalues -- 0.15261 0.15649 0.15980 0.16268 0.17604 Alpha virt. eigenvalues -- 0.18567 0.19254 0.19542 0.20122 0.20356 Alpha virt. eigenvalues -- 0.21153 0.21600 0.21699 0.22551 0.23626 Alpha virt. eigenvalues -- 0.23985 0.24297 0.24636 0.24741 0.25751 Alpha virt. eigenvalues -- 0.26317 0.26721 0.27008 0.27513 0.27741 Alpha virt. eigenvalues -- 0.27909 0.28616 0.29102 0.29546 0.29988 Alpha virt. eigenvalues -- 0.30589 0.31518 0.31780 0.32560 0.32847 Alpha virt. eigenvalues -- 0.33837 0.34132 0.35016 0.35236 0.35545 Alpha virt. eigenvalues -- 0.36132 0.36938 0.37186 0.37487 0.38123 Alpha virt. eigenvalues -- 0.38497 0.39031 0.39141 0.39666 0.40076 Alpha virt. eigenvalues -- 0.40535 0.41002 0.41680 0.41992 0.42308 Alpha virt. eigenvalues -- 0.42635 0.42990 0.43732 0.44724 0.44951 Alpha virt. eigenvalues -- 0.45371 0.45568 0.46882 0.47265 0.48089 Alpha virt. eigenvalues -- 0.48787 0.49164 0.49364 0.49786 0.50468 Alpha virt. eigenvalues -- 0.50934 0.51457 0.51850 0.52154 0.52772 Alpha virt. eigenvalues -- 0.53389 0.53827 0.54489 0.54844 0.55541 Alpha virt. eigenvalues -- 0.56051 0.56589 0.57051 0.57266 0.58724 Alpha virt. eigenvalues -- 0.59762 0.59837 0.60360 0.61126 0.61421 Alpha virt. eigenvalues -- 0.62263 0.62528 0.63953 0.64632 0.65334 Alpha virt. eigenvalues -- 0.66057 0.66746 0.67324 0.68316 0.69042 Alpha virt. eigenvalues -- 0.69300 0.70396 0.71748 0.72182 0.73707 Alpha virt. eigenvalues -- 0.74101 0.74990 0.75361 0.75996 0.76833 Alpha virt. eigenvalues -- 0.77391 0.77858 0.78597 0.78925 0.79737 Alpha virt. eigenvalues -- 0.80213 0.81184 0.82462 0.82994 0.83643 Alpha virt. eigenvalues -- 0.83681 0.84049 0.84713 0.85664 0.86360 Alpha virt. eigenvalues -- 0.86835 0.88125 0.88746 0.89139 0.90247 Alpha virt. eigenvalues -- 0.90806 0.91547 0.91980 0.92090 0.92836 Alpha virt. eigenvalues -- 0.93196 0.94191 0.94904 0.95213 0.95796 Alpha virt. eigenvalues -- 0.96597 0.97199 0.97758 0.98447 0.98951 Alpha virt. eigenvalues -- 0.99653 1.00264 1.00818 1.01580 1.01817 Alpha virt. eigenvalues -- 1.02432 1.03243 1.03778 1.04183 1.05002 Alpha virt. eigenvalues -- 1.06079 1.06850 1.07183 1.08078 1.08744 Alpha virt. eigenvalues -- 1.09760 1.09929 1.11369 1.11702 1.11928 Alpha virt. eigenvalues -- 1.12340 1.14034 1.14166 1.15097 1.16016 Alpha virt. eigenvalues -- 1.16668 1.16797 1.17988 1.18523 1.18971 Alpha virt. eigenvalues -- 1.20344 1.20863 1.21820 1.22535 1.22996 Alpha virt. eigenvalues -- 1.23838 1.24478 1.25192 1.26014 1.26776 Alpha virt. eigenvalues -- 1.27861 1.28483 1.28773 1.29912 1.31112 Alpha virt. eigenvalues -- 1.32509 1.32812 1.33216 1.33828 1.35008 Alpha virt. eigenvalues -- 1.35767 1.36624 1.37281 1.38050 1.38388 Alpha virt. eigenvalues -- 1.39646 1.40912 1.42912 1.43151 1.43402 Alpha virt. eigenvalues -- 1.44397 1.45391 1.46635 1.46935 1.47888 Alpha virt. eigenvalues -- 1.48108 1.48580 1.49414 1.50430 1.51005 Alpha virt. eigenvalues -- 1.51317 1.52440 1.53273 1.54699 1.55288 Alpha virt. eigenvalues -- 1.55724 1.56209 1.57030 1.57925 1.58204 Alpha virt. eigenvalues -- 1.58580 1.59174 1.59939 1.60629 1.61236 Alpha virt. eigenvalues -- 1.62041 1.62914 1.63717 1.64449 1.64972 Alpha virt. eigenvalues -- 1.65426 1.65901 1.67200 1.68035 1.69017 Alpha virt. eigenvalues -- 1.69692 1.70008 1.70984 1.71694 1.72443 Alpha virt. eigenvalues -- 1.73145 1.74222 1.74415 1.75585 1.75972 Alpha virt. eigenvalues -- 1.77415 1.77881 1.78445 1.79964 1.80498 Alpha virt. eigenvalues -- 1.81757 1.82538 1.84301 1.84788 1.85995 Alpha virt. eigenvalues -- 1.87053 1.87585 1.88599 1.89056 1.89699 Alpha virt. eigenvalues -- 1.90695 1.92476 1.93285 1.94916 1.95319 Alpha virt. eigenvalues -- 1.95892 1.97225 1.99004 2.00024 2.01031 Alpha virt. eigenvalues -- 2.02275 2.04295 2.04500 2.06448 2.08280 Alpha virt. eigenvalues -- 2.08888 2.09501 2.10191 2.10578 2.11502 Alpha virt. eigenvalues -- 2.12356 2.13130 2.13546 2.15460 2.16184 Alpha virt. eigenvalues -- 2.17259 2.18880 2.19509 2.20814 2.22388 Alpha virt. eigenvalues -- 2.23469 2.24618 2.25127 2.25669 2.26196 Alpha virt. eigenvalues -- 2.28786 2.29771 2.30259 2.31002 2.31615 Alpha virt. eigenvalues -- 2.34005 2.36889 2.37302 2.38794 2.40071 Alpha virt. eigenvalues -- 2.40701 2.41017 2.44582 2.45534 2.46557 Alpha virt. eigenvalues -- 2.48295 2.49436 2.49572 2.51242 2.54250 Alpha virt. eigenvalues -- 2.54947 2.57632 2.59776 2.61669 2.61835 Alpha virt. eigenvalues -- 2.62705 2.63207 2.66849 2.67440 2.69389 Alpha virt. eigenvalues -- 2.69818 2.71449 2.72492 2.73649 2.77761 Alpha virt. eigenvalues -- 2.78429 2.81062 2.81898 2.85523 2.86527 Alpha virt. eigenvalues -- 2.88425 2.90900 2.91810 2.92166 2.93746 Alpha virt. eigenvalues -- 2.94802 2.96096 2.99772 3.00541 3.05238 Alpha virt. eigenvalues -- 3.06402 3.08535 3.10846 3.12684 3.15696 Alpha virt. eigenvalues -- 3.16109 3.18839 3.20608 3.21691 3.21991 Alpha virt. eigenvalues -- 3.22643 3.24972 3.25413 3.27252 3.28338 Alpha virt. eigenvalues -- 3.29658 3.31291 3.32616 3.34765 3.35466 Alpha virt. eigenvalues -- 3.37369 3.39771 3.40292 3.42024 3.42513 Alpha virt. eigenvalues -- 3.42959 3.46042 3.46717 3.46945 3.48843 Alpha virt. eigenvalues -- 3.50000 3.51004 3.51613 3.53457 3.54059 Alpha virt. eigenvalues -- 3.55085 3.56087 3.57397 3.58048 3.59640 Alpha virt. eigenvalues -- 3.61065 3.63365 3.64971 3.67332 3.69421 Alpha virt. eigenvalues -- 3.69621 3.70525 3.72419 3.72692 3.73739 Alpha virt. eigenvalues -- 3.75494 3.76087 3.77505 3.78560 3.78861 Alpha virt. eigenvalues -- 3.80785 3.81035 3.83896 3.85378 3.86065 Alpha virt. eigenvalues -- 3.86780 3.87497 3.89354 3.90690 3.91755 Alpha virt. eigenvalues -- 3.94905 3.96544 3.97767 3.98365 3.99150 Alpha virt. eigenvalues -- 3.99901 4.00745 4.02827 4.04244 4.05532 Alpha virt. eigenvalues -- 4.07145 4.07585 4.08858 4.11317 4.12258 Alpha virt. eigenvalues -- 4.15684 4.16729 4.18222 4.20399 4.21723 Alpha virt. eigenvalues -- 4.23785 4.26127 4.26873 4.27093 4.28795 Alpha virt. eigenvalues -- 4.30377 4.31567 4.33309 4.34035 4.36777 Alpha virt. eigenvalues -- 4.38361 4.39732 4.40147 4.41856 4.42509 Alpha virt. eigenvalues -- 4.43366 4.45437 4.48929 4.50434 4.51534 Alpha virt. eigenvalues -- 4.53201 4.54230 4.55394 4.57089 4.57872 Alpha virt. eigenvalues -- 4.60424 4.61222 4.62482 4.63543 4.64389 Alpha virt. eigenvalues -- 4.65055 4.66840 4.69105 4.69823 4.70831 Alpha virt. eigenvalues -- 4.73131 4.73339 4.74135 4.77054 4.78634 Alpha virt. eigenvalues -- 4.80596 4.82979 4.83938 4.87683 4.88928 Alpha virt. eigenvalues -- 4.90903 4.91216 4.94628 4.95401 4.96409 Alpha virt. eigenvalues -- 4.97648 4.98233 4.99859 5.00861 5.03157 Alpha virt. eigenvalues -- 5.04993 5.07359 5.08812 5.09617 5.10996 Alpha virt. eigenvalues -- 5.14660 5.16002 5.17003 5.17680 5.19021 Alpha virt. eigenvalues -- 5.19952 5.21511 5.23367 5.24781 5.27958 Alpha virt. eigenvalues -- 5.28259 5.30465 5.31649 5.33785 5.34782 Alpha virt. eigenvalues -- 5.34952 5.39832 5.41751 5.43942 5.48732 Alpha virt. eigenvalues -- 5.50115 5.51008 5.53759 5.55739 5.58581 Alpha virt. eigenvalues -- 5.60896 5.63255 5.65193 5.70355 5.71935 Alpha virt. eigenvalues -- 5.75446 5.78670 5.85444 5.87762 5.92449 Alpha virt. eigenvalues -- 5.93166 5.93815 5.95060 5.97388 6.00210 Alpha virt. eigenvalues -- 6.02823 6.05005 6.08036 6.12829 6.15621 Alpha virt. eigenvalues -- 6.17710 6.25172 6.28905 6.31495 6.33972 Alpha virt. eigenvalues -- 6.35984 6.44410 6.46952 6.47609 6.49155 Alpha virt. eigenvalues -- 6.53666 6.56198 6.57154 6.59681 6.60367 Alpha virt. eigenvalues -- 6.63165 6.65532 6.66466 6.68073 6.70718 Alpha virt. eigenvalues -- 6.72254 6.76046 6.76946 6.79058 6.79924 Alpha virt. eigenvalues -- 6.91022 6.92993 6.95666 6.97979 6.99800 Alpha virt. eigenvalues -- 7.00242 7.02600 7.03928 7.06467 7.08376 Alpha virt. eigenvalues -- 7.12724 7.14050 7.15868 7.16225 7.20206 Alpha virt. eigenvalues -- 7.29055 7.32825 7.35335 7.40582 7.43427 Alpha virt. eigenvalues -- 7.48731 7.54155 7.64063 7.70709 7.71985 Alpha virt. eigenvalues -- 7.89649 7.92839 8.01534 8.19992 8.43227 Alpha virt. eigenvalues -- 8.48031 14.28290 15.23734 15.41357 15.66117 Alpha virt. eigenvalues -- 17.34235 17.68464 18.23802 18.66951 18.93637 Beta occ. eigenvalues -- -19.35590 -19.32975 -19.32146 -19.29811 -10.37120 Beta occ. eigenvalues -- -10.36441 -10.31253 -10.29315 -10.29076 -1.27279 Beta occ. eigenvalues -- -1.23762 -1.05177 -0.97144 -0.90615 -0.85443 Beta occ. eigenvalues -- -0.79331 -0.74520 -0.69979 -0.62876 -0.62149 Beta occ. eigenvalues -- -0.59501 -0.57613 -0.54911 -0.54534 -0.53557 Beta occ. eigenvalues -- -0.49941 -0.49083 -0.48318 -0.47636 -0.46812 Beta occ. eigenvalues -- -0.45710 -0.44025 -0.42476 -0.41314 -0.37493 Beta occ. eigenvalues -- -0.32703 Beta virt. eigenvalues -- -0.05843 0.02785 0.03547 0.04045 0.04144 Beta virt. eigenvalues -- 0.05426 0.05552 0.05696 0.06522 0.07365 Beta virt. eigenvalues -- 0.08065 0.08597 0.09054 0.09476 0.10300 Beta virt. eigenvalues -- 0.11228 0.11346 0.11595 0.11883 0.13034 Beta virt. eigenvalues -- 0.13198 0.13486 0.14074 0.14448 0.14915 Beta virt. eigenvalues -- 0.15172 0.15356 0.15740 0.16049 0.16327 Beta virt. eigenvalues -- 0.17746 0.18681 0.19519 0.19643 0.20328 Beta virt. eigenvalues -- 0.20656 0.21221 0.21753 0.21917 0.22708 Beta virt. eigenvalues -- 0.23776 0.24420 0.24547 0.24756 0.25030 Beta virt. eigenvalues -- 0.25859 0.26438 0.26897 0.27172 0.27662 Beta virt. eigenvalues -- 0.27925 0.28158 0.28723 0.29207 0.29678 Beta virt. eigenvalues -- 0.30149 0.30798 0.31722 0.32127 0.32671 Beta virt. eigenvalues -- 0.32982 0.34002 0.34249 0.35177 0.35298 Beta virt. eigenvalues -- 0.35673 0.36326 0.37188 0.37263 0.37608 Beta virt. eigenvalues -- 0.38218 0.38658 0.39096 0.39282 0.39751 Beta virt. eigenvalues -- 0.40222 0.40887 0.41059 0.41791 0.42092 Beta virt. eigenvalues -- 0.42442 0.42731 0.43093 0.43798 0.44783 Beta virt. eigenvalues -- 0.45002 0.45509 0.45666 0.46940 0.47346 Beta virt. eigenvalues -- 0.48177 0.49014 0.49316 0.49546 0.50080 Beta virt. eigenvalues -- 0.50571 0.51158 0.51607 0.51953 0.52305 Beta virt. eigenvalues -- 0.52882 0.53424 0.53943 0.54587 0.54899 Beta virt. eigenvalues -- 0.55656 0.56214 0.56751 0.57136 0.57402 Beta virt. eigenvalues -- 0.58829 0.59864 0.59973 0.60424 0.61251 Beta virt. eigenvalues -- 0.61530 0.62360 0.62645 0.64023 0.64803 Beta virt. eigenvalues -- 0.65480 0.66121 0.66843 0.67453 0.68433 Beta virt. eigenvalues -- 0.69131 0.69377 0.70448 0.71905 0.72256 Beta virt. eigenvalues -- 0.73871 0.74138 0.75113 0.75421 0.76064 Beta virt. eigenvalues -- 0.76925 0.77509 0.77923 0.78702 0.79024 Beta virt. eigenvalues -- 0.79791 0.80301 0.81239 0.82573 0.83125 Beta virt. eigenvalues -- 0.83708 0.83805 0.84130 0.84856 0.85754 Beta virt. eigenvalues -- 0.86469 0.86903 0.88212 0.88829 0.89194 Beta virt. eigenvalues -- 0.90314 0.90979 0.91608 0.92123 0.92215 Beta virt. eigenvalues -- 0.92902 0.93367 0.94281 0.94967 0.95360 Beta virt. eigenvalues -- 0.95861 0.96691 0.97381 0.97837 0.98501 Beta virt. eigenvalues -- 0.99048 0.99739 1.00480 1.00972 1.01687 Beta virt. eigenvalues -- 1.01907 1.02586 1.03328 1.03935 1.04294 Beta virt. eigenvalues -- 1.05073 1.06190 1.06921 1.07262 1.08144 Beta virt. eigenvalues -- 1.08820 1.09832 1.10044 1.11430 1.11769 Beta virt. eigenvalues -- 1.12000 1.12401 1.14136 1.14318 1.15129 Beta virt. eigenvalues -- 1.16082 1.16742 1.16985 1.18032 1.18587 Beta virt. eigenvalues -- 1.19022 1.20456 1.20895 1.21902 1.22580 Beta virt. eigenvalues -- 1.23055 1.24005 1.24589 1.25288 1.26090 Beta virt. eigenvalues -- 1.26839 1.27962 1.28613 1.28822 1.30115 Beta virt. eigenvalues -- 1.31160 1.32617 1.32865 1.33317 1.33922 Beta virt. eigenvalues -- 1.35086 1.35819 1.36679 1.37347 1.38142 Beta virt. eigenvalues -- 1.38525 1.39845 1.41058 1.43017 1.43221 Beta virt. eigenvalues -- 1.43570 1.44538 1.45485 1.46721 1.47069 Beta virt. eigenvalues -- 1.47962 1.48214 1.48669 1.49529 1.50604 Beta virt. eigenvalues -- 1.51161 1.51493 1.52509 1.53390 1.54804 Beta virt. eigenvalues -- 1.55406 1.55811 1.56332 1.57125 1.58150 Beta virt. eigenvalues -- 1.58328 1.58690 1.59250 1.59975 1.60734 Beta virt. eigenvalues -- 1.61294 1.62155 1.63070 1.63785 1.64573 Beta virt. eigenvalues -- 1.65127 1.65534 1.66000 1.67387 1.68139 Beta virt. eigenvalues -- 1.69194 1.69817 1.70189 1.71101 1.71912 Beta virt. eigenvalues -- 1.72535 1.73288 1.74351 1.74529 1.75713 Beta virt. eigenvalues -- 1.76085 1.77627 1.78081 1.78638 1.80111 Beta virt. eigenvalues -- 1.80623 1.81921 1.82728 1.84505 1.84904 Beta virt. eigenvalues -- 1.86150 1.87242 1.87717 1.88762 1.89521 Beta virt. eigenvalues -- 1.89816 1.90885 1.92614 1.93553 1.95095 Beta virt. eigenvalues -- 1.95527 1.96131 1.97462 1.99232 2.00230 Beta virt. eigenvalues -- 2.01141 2.02434 2.04458 2.04670 2.06595 Beta virt. eigenvalues -- 2.08490 2.09091 2.09673 2.10375 2.10775 Beta virt. eigenvalues -- 2.11640 2.12474 2.13208 2.13716 2.15621 Beta virt. eigenvalues -- 2.16425 2.17508 2.19002 2.19746 2.20971 Beta virt. eigenvalues -- 2.22516 2.23639 2.24796 2.25270 2.25811 Beta virt. eigenvalues -- 2.26514 2.28958 2.30047 2.30438 2.31200 Beta virt. eigenvalues -- 2.31857 2.34235 2.37152 2.37443 2.39044 Beta virt. eigenvalues -- 2.40369 2.40935 2.41319 2.44856 2.45829 Beta virt. eigenvalues -- 2.46771 2.48706 2.49629 2.49872 2.51467 Beta virt. eigenvalues -- 2.54527 2.55196 2.58004 2.59948 2.61922 Beta virt. eigenvalues -- 2.62257 2.63021 2.63575 2.67094 2.67657 Beta virt. eigenvalues -- 2.69718 2.70092 2.71673 2.72696 2.73850 Beta virt. eigenvalues -- 2.78068 2.78656 2.81280 2.82226 2.85779 Beta virt. eigenvalues -- 2.86827 2.88789 2.91128 2.92049 2.92602 Beta virt. eigenvalues -- 2.94074 2.95075 2.96490 3.00101 3.01037 Beta virt. eigenvalues -- 3.05547 3.06836 3.08796 3.11114 3.12855 Beta virt. eigenvalues -- 3.16029 3.16496 3.19128 3.20791 3.21864 Beta virt. eigenvalues -- 3.22296 3.22927 3.25176 3.25640 3.27642 Beta virt. eigenvalues -- 3.28622 3.29839 3.31464 3.32758 3.35051 Beta virt. eigenvalues -- 3.36054 3.37558 3.40146 3.40446 3.42405 Beta virt. eigenvalues -- 3.42681 3.43499 3.46279 3.46846 3.47217 Beta virt. eigenvalues -- 3.49064 3.50144 3.51178 3.51786 3.53714 Beta virt. eigenvalues -- 3.54450 3.55319 3.56277 3.57602 3.58304 Beta virt. eigenvalues -- 3.59801 3.61270 3.63599 3.65188 3.67574 Beta virt. eigenvalues -- 3.69642 3.69883 3.70794 3.72680 3.73022 Beta virt. eigenvalues -- 3.73900 3.75766 3.76236 3.77949 3.78695 Beta virt. eigenvalues -- 3.79007 3.80965 3.81323 3.84207 3.85640 Beta virt. eigenvalues -- 3.86288 3.87254 3.87954 3.89600 3.90946 Beta virt. eigenvalues -- 3.92078 3.95351 3.96750 3.97926 3.98631 Beta virt. eigenvalues -- 3.99360 4.00214 4.01202 4.03155 4.04388 Beta virt. eigenvalues -- 4.05728 4.07399 4.07877 4.09271 4.11600 Beta virt. eigenvalues -- 4.12463 4.15866 4.17071 4.18546 4.20584 Beta virt. eigenvalues -- 4.21962 4.24022 4.26476 4.27073 4.27438 Beta virt. eigenvalues -- 4.29060 4.30681 4.31933 4.33540 4.34255 Beta virt. eigenvalues -- 4.37228 4.38557 4.40340 4.40646 4.42120 Beta virt. eigenvalues -- 4.42766 4.43757 4.45587 4.49128 4.50955 Beta virt. eigenvalues -- 4.51797 4.53353 4.54464 4.55711 4.57200 Beta virt. eigenvalues -- 4.58059 4.60626 4.61365 4.62673 4.63843 Beta virt. eigenvalues -- 4.64576 4.65266 4.67006 4.69250 4.69926 Beta virt. eigenvalues -- 4.71260 4.73371 4.73858 4.74320 4.77278 Beta virt. eigenvalues -- 4.78906 4.80821 4.83298 4.84020 4.87803 Beta virt. eigenvalues -- 4.89045 4.91094 4.91511 4.94816 4.95697 Beta virt. eigenvalues -- 4.96510 4.97785 4.98375 5.00003 5.00984 Beta virt. eigenvalues -- 5.03300 5.05369 5.07470 5.09004 5.09718 Beta virt. eigenvalues -- 5.11157 5.14820 5.16098 5.17179 5.17815 Beta virt. eigenvalues -- 5.19159 5.20084 5.21725 5.23595 5.24911 Beta virt. eigenvalues -- 5.28074 5.28472 5.30617 5.31963 5.33943 Beta virt. eigenvalues -- 5.34900 5.35292 5.40051 5.41879 5.44061 Beta virt. eigenvalues -- 5.48877 5.50218 5.51218 5.53924 5.55829 Beta virt. eigenvalues -- 5.59039 5.61023 5.63549 5.65421 5.70795 Beta virt. eigenvalues -- 5.72162 5.75751 5.78874 5.85801 5.88301 Beta virt. eigenvalues -- 5.92575 5.93708 5.93932 5.95204 5.97651 Beta virt. eigenvalues -- 6.00282 6.02980 6.05215 6.08285 6.13394 Beta virt. eigenvalues -- 6.16008 6.17989 6.25826 6.29484 6.31966 Beta virt. eigenvalues -- 6.34306 6.36607 6.44951 6.47312 6.47910 Beta virt. eigenvalues -- 6.49426 6.53791 6.56367 6.57459 6.59892 Beta virt. eigenvalues -- 6.61173 6.63605 6.66692 6.67687 6.68710 Beta virt. eigenvalues -- 6.71595 6.72898 6.76367 6.77399 6.79981 Beta virt. eigenvalues -- 6.81129 6.91534 6.93659 6.96406 6.99076 Beta virt. eigenvalues -- 7.00478 7.01256 7.03092 7.04933 7.06972 Beta virt. eigenvalues -- 7.09198 7.13486 7.14764 7.16489 7.18150 Beta virt. eigenvalues -- 7.22340 7.30018 7.33709 7.36095 7.41400 Beta virt. eigenvalues -- 7.44218 7.49468 7.55721 7.64546 7.71808 Beta virt. eigenvalues -- 7.73059 7.90141 7.93722 8.03311 8.20159 Beta virt. eigenvalues -- 8.43675 8.48354 14.29660 15.24084 15.41742 Beta virt. eigenvalues -- 15.66287 17.34326 17.68548 18.23835 18.67680 Beta virt. eigenvalues -- 18.93716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.183040 0.379306 0.445431 0.372098 -0.219399 -0.098587 2 H 0.379306 0.353745 -0.003132 -0.015496 -0.007114 -0.001970 3 H 0.445431 -0.003132 0.373248 0.002916 -0.003400 -0.033606 4 H 0.372098 -0.015496 0.002916 0.415512 -0.031766 0.001632 5 C -0.219399 -0.007114 -0.003400 -0.031766 5.931815 0.337509 6 H -0.098587 -0.001970 -0.033606 0.001632 0.337509 0.558422 7 C -0.060699 0.007650 -0.010109 -0.060981 -0.221276 -0.076322 8 H -0.002978 0.003325 -0.004589 -0.002427 -0.081478 -0.015034 9 C -0.059849 0.002920 0.006007 -0.017398 0.006202 -0.000634 10 H -0.006942 -0.000959 -0.000084 -0.001873 0.015918 0.000947 11 H 0.005077 0.000326 0.001797 -0.002236 -0.027627 -0.010950 12 C -0.010830 0.000836 0.000226 -0.001216 -0.034201 -0.017318 13 H 0.001554 -0.000414 0.000965 -0.000168 0.024226 0.005806 14 H 0.000141 0.000000 -0.000242 0.000085 -0.007385 0.001786 15 H 0.001136 0.000017 0.000265 -0.000099 0.004137 0.000135 16 O 0.068097 -0.002517 0.007326 0.020284 -0.239102 -0.087110 17 O -0.013268 -0.001109 -0.000464 -0.001607 0.081121 0.023605 18 H -0.007477 0.000009 -0.000407 -0.005223 -0.010525 0.002311 19 O 0.075875 0.004173 0.004012 0.022444 -0.022042 -0.006250 20 O 0.008929 0.003802 -0.001613 -0.018158 -0.056706 0.010552 7 8 9 10 11 12 1 C -0.060699 -0.002978 -0.059849 -0.006942 0.005077 -0.010830 2 H 0.007650 0.003325 0.002920 -0.000959 0.000326 0.000836 3 H -0.010109 -0.004589 0.006007 -0.000084 0.001797 0.000226 4 H -0.060981 -0.002427 -0.017398 -0.001873 -0.002236 -0.001216 5 C -0.221276 -0.081478 0.006202 0.015918 -0.027627 -0.034201 6 H -0.076322 -0.015034 -0.000634 0.000947 -0.010950 -0.017318 7 C 7.271075 0.161903 -0.828864 -0.045785 -0.189253 0.049501 8 H 0.161903 0.705258 -0.142438 -0.010025 -0.008091 -0.014544 9 C -0.828864 -0.142438 6.419353 0.457075 0.547035 -0.002682 10 H -0.045785 -0.010025 0.457075 0.464408 -0.017778 -0.064928 11 H -0.189253 -0.008091 0.547035 -0.017778 0.475220 -0.014491 12 C 0.049501 -0.014544 -0.002682 -0.064928 -0.014491 5.879796 13 H -0.029553 -0.022106 0.041598 0.011107 -0.006599 0.281027 14 H 0.015028 0.006153 -0.066582 -0.011956 -0.010403 0.462831 15 H -0.020971 -0.029247 0.025175 -0.006538 0.004554 0.385461 16 O 0.102193 0.017444 -0.007356 0.000505 0.002631 0.003300 17 O -0.233846 -0.049803 -0.002680 0.000988 -0.002886 0.004366 18 H 0.019608 -0.013674 0.013673 -0.002646 0.002054 0.000646 19 O -0.555362 0.000981 0.093016 0.013554 0.007866 0.019883 20 O -0.096168 0.000572 0.006785 -0.012965 0.001102 -0.001017 13 14 15 16 17 18 1 C 0.001554 0.000141 0.001136 0.068097 -0.013268 -0.007477 2 H -0.000414 0.000000 0.000017 -0.002517 -0.001109 0.000009 3 H 0.000965 -0.000242 0.000265 0.007326 -0.000464 -0.000407 4 H -0.000168 0.000085 -0.000099 0.020284 -0.001607 -0.005223 5 C 0.024226 -0.007385 0.004137 -0.239102 0.081121 -0.010525 6 H 0.005806 0.001786 0.000135 -0.087110 0.023605 0.002311 7 C -0.029553 0.015028 -0.020971 0.102193 -0.233846 0.019608 8 H -0.022106 0.006153 -0.029247 0.017444 -0.049803 -0.013674 9 C 0.041598 -0.066582 0.025175 -0.007356 -0.002680 0.013673 10 H 0.011107 -0.011956 -0.006538 0.000505 0.000988 -0.002646 11 H -0.006599 -0.010403 0.004554 0.002631 -0.002886 0.002054 12 C 0.281027 0.462831 0.385461 0.003300 0.004366 0.000646 13 H 0.403087 -0.039152 0.018142 -0.011581 0.020931 -0.000077 14 H -0.039152 0.433115 -0.005747 0.000646 0.000249 -0.000022 15 H 0.018142 -0.005747 0.378593 -0.001668 0.006212 0.000860 16 O -0.011581 0.000646 -0.001668 8.888461 -0.254725 0.011022 17 O 0.020931 0.000249 0.006212 -0.254725 8.940852 0.003132 18 H -0.000077 -0.000022 0.000860 0.011022 0.003132 0.547001 19 O 0.008675 -0.000771 0.000070 0.018706 0.023759 0.033411 20 O -0.000693 0.000223 0.000367 -0.017724 0.012786 0.195869 19 20 1 C 0.075875 0.008929 2 H 0.004173 0.003802 3 H 0.004012 -0.001613 4 H 0.022444 -0.018158 5 C -0.022042 -0.056706 6 H -0.006250 0.010552 7 C -0.555362 -0.096168 8 H 0.000981 0.000572 9 C 0.093016 0.006785 10 H 0.013554 -0.012965 11 H 0.007866 0.001102 12 C 0.019883 -0.001017 13 H 0.008675 -0.000693 14 H -0.000771 0.000223 15 H 0.000070 0.000367 16 O 0.018706 -0.017724 17 O 0.023759 0.012786 18 H 0.033411 0.195869 19 O 9.095817 -0.223980 20 O -0.223980 8.530487 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.016892 -0.010097 0.007286 -0.007352 0.001927 -0.000585 2 H -0.010097 0.007761 -0.001934 0.001597 0.003896 -0.001715 3 H 0.007286 -0.001934 0.002955 -0.000248 -0.004329 -0.001499 4 H -0.007352 0.001597 -0.000248 -0.004003 0.007276 0.000438 5 C 0.001927 0.003896 -0.004329 0.007276 0.019162 -0.000855 6 H -0.000585 -0.001715 -0.001499 0.000438 -0.000855 0.011347 7 C -0.002927 0.000526 0.000720 0.000934 -0.035964 -0.032853 8 H -0.003054 -0.002759 -0.000037 -0.000878 0.021743 0.003388 9 C 0.001272 0.000079 0.000134 0.000733 0.010999 0.010024 10 H 0.000436 -0.000168 0.000023 0.000096 0.002938 0.000852 11 H 0.000577 -0.000738 0.000075 0.000107 -0.000357 0.000557 12 C -0.000081 0.000941 0.000147 -0.000151 -0.002580 -0.004705 13 H -0.000246 0.000537 0.000050 -0.000037 -0.001303 -0.001987 14 H -0.000105 -0.000161 -0.000030 0.000015 0.001486 0.000867 15 H 0.000038 0.000152 0.000032 -0.000060 -0.001734 -0.001323 16 O 0.002386 0.000100 0.000814 -0.000384 -0.008699 -0.003467 17 O 0.001798 -0.000954 -0.000521 0.001212 0.018612 0.012464 18 H -0.000178 0.000281 0.000051 -0.000231 -0.004878 -0.000789 19 O -0.002532 0.003380 -0.000354 -0.000154 0.000441 0.001676 20 O 0.001857 -0.002176 0.000140 -0.000793 0.007586 0.002105 7 8 9 10 11 12 1 C -0.002927 -0.003054 0.001272 0.000436 0.000577 -0.000081 2 H 0.000526 -0.002759 0.000079 -0.000168 -0.000738 0.000941 3 H 0.000720 -0.000037 0.000134 0.000023 0.000075 0.000147 4 H 0.000934 -0.000878 0.000733 0.000096 0.000107 -0.000151 5 C -0.035964 0.021743 0.010999 0.002938 -0.000357 -0.002580 6 H -0.032853 0.003388 0.010024 0.000852 0.000557 -0.004705 7 C 1.091941 -0.113510 -0.181554 -0.025319 0.001924 0.041590 8 H -0.113510 -0.069579 0.035610 0.003895 0.001211 -0.006961 9 C -0.181554 0.035610 0.062041 0.011392 0.003239 -0.016153 10 H -0.025319 0.003895 0.011392 0.005408 -0.000497 -0.004237 11 H 0.001924 0.001211 0.003239 -0.000497 0.004405 0.001577 12 C 0.041590 -0.006961 -0.016153 -0.004237 0.001577 0.018462 13 H 0.016833 -0.002919 -0.007582 -0.000978 0.000731 0.002504 14 H -0.010223 0.001191 0.007646 0.001007 0.000331 -0.003420 15 H 0.015584 0.000068 -0.007710 -0.000642 -0.000303 0.002348 16 O 0.019096 -0.002529 -0.002435 -0.000400 0.000028 0.000548 17 O -0.151726 -0.018183 0.018795 0.001344 0.000537 -0.007882 18 H 0.020131 -0.001740 -0.001228 -0.000057 -0.000134 0.000558 19 O -0.102042 0.008515 0.014937 0.001665 0.001228 -0.002092 20 O -0.035870 0.008584 0.006093 0.000806 0.000897 -0.001284 13 14 15 16 17 18 1 C -0.000246 -0.000105 0.000038 0.002386 0.001798 -0.000178 2 H 0.000537 -0.000161 0.000152 0.000100 -0.000954 0.000281 3 H 0.000050 -0.000030 0.000032 0.000814 -0.000521 0.000051 4 H -0.000037 0.000015 -0.000060 -0.000384 0.001212 -0.000231 5 C -0.001303 0.001486 -0.001734 -0.008699 0.018612 -0.004878 6 H -0.001987 0.000867 -0.001323 -0.003467 0.012464 -0.000789 7 C 0.016833 -0.010223 0.015584 0.019096 -0.151726 0.020131 8 H -0.002919 0.001191 0.000068 -0.002529 -0.018183 -0.001740 9 C -0.007582 0.007646 -0.007710 -0.002435 0.018795 -0.001228 10 H -0.000978 0.001007 -0.000642 -0.000400 0.001344 -0.000057 11 H 0.000731 0.000331 -0.000303 0.000028 0.000537 -0.000134 12 C 0.002504 -0.003420 0.002348 0.000548 -0.007882 0.000558 13 H 0.002166 -0.002183 0.001471 -0.000206 -0.002190 0.000195 14 H -0.002183 -0.000444 -0.000360 -0.000095 0.001091 -0.000048 15 H 0.001471 -0.000360 -0.000710 0.000178 -0.002787 0.000094 16 O -0.000206 -0.000095 0.000178 0.085431 -0.039775 0.003766 17 O -0.002190 0.001091 -0.002787 -0.039775 0.564864 -0.007722 18 H 0.000195 -0.000048 0.000094 0.003766 -0.007722 0.005354 19 O -0.000662 0.000447 -0.000808 -0.000838 0.013139 -0.002408 20 O -0.000447 0.000082 -0.000212 -0.006355 0.008019 -0.004064 19 20 1 C -0.002532 0.001857 2 H 0.003380 -0.002176 3 H -0.000354 0.000140 4 H -0.000154 -0.000793 5 C 0.000441 0.007586 6 H 0.001676 0.002105 7 C -0.102042 -0.035870 8 H 0.008515 0.008584 9 C 0.014937 0.006093 10 H 0.001665 0.000806 11 H 0.001228 0.000897 12 C -0.002092 -0.001284 13 H -0.000662 -0.000447 14 H 0.000447 0.000082 15 H -0.000808 -0.000212 16 O -0.000838 -0.006355 17 O 0.013139 0.008019 18 H -0.002408 -0.004064 19 O 0.200796 -0.012545 20 O -0.012545 0.022847 Mulliken charges and spin densities: 1 2 1 C -1.060655 0.007312 2 H 0.276602 -0.001453 3 H 0.215454 0.003475 4 H 0.323675 -0.001883 5 C 0.561094 0.035367 6 H 0.405074 -0.006058 7 C 0.802232 0.517294 8 H 0.500801 -0.137943 9 C -0.490358 -0.033668 10 H 0.217977 -0.002437 11 H 0.242653 0.015396 12 C -0.926644 0.019129 13 H 0.293221 0.003748 14 H 0.222002 -0.002906 15 H 0.239147 0.003316 16 O -0.518831 0.047165 17 O -0.557613 0.410135 18 H 0.210454 0.006953 19 O -0.613835 0.121790 20 O -0.342449 -0.004731 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.244924 0.007450 5 C 0.966168 0.029309 7 C 0.802232 0.517294 9 C -0.029728 -0.020709 12 C -0.172274 0.023287 16 O -0.518831 0.047165 17 O -0.056813 0.272192 19 O -0.613835 0.121790 20 O -0.131995 0.002222 APT charges: 1 1 C 0.023819 2 H 0.013260 3 H 0.003466 4 H 0.030853 5 C 0.283841 6 H -0.034365 7 C 0.569329 8 H -0.165279 9 C 0.054611 10 H 0.005208 11 H -0.039605 12 C 0.053108 13 H -0.000064 14 H -0.010252 15 H -0.002448 16 O -0.323798 17 O -0.057764 18 H 0.222433 19 O -0.388806 20 O -0.237547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.071398 5 C 0.249476 7 C 0.569329 9 C 0.020215 12 C 0.040344 16 O -0.323798 17 O -0.223044 19 O -0.388806 20 O -0.015114 Electronic spatial extent (au): = 1233.4572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2554 Y= 0.6238 Z= 1.8589 Tot= 2.9886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1647 YY= -62.4000 ZZ= -52.1715 XY= -0.5897 XZ= 0.3551 YZ= -3.0982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7473 YY= -6.4879 ZZ= 3.7406 XY= -0.5897 XZ= 0.3551 YZ= -3.0982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8882 YYY= -0.0227 ZZZ= -8.3685 XYY= -3.6907 XXY= 2.0216 XXZ= -2.9450 XZZ= 7.6023 YZZ= 4.6032 YYZ= 5.7628 XYZ= -1.9212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.4697 YYYY= -436.3554 ZZZZ= -352.0406 XXXY= -4.9296 XXXZ= -12.3509 YYYX= -3.8686 YYYZ= -4.9264 ZZZX= -10.7758 ZZZY= -7.8773 XXYY= -207.2060 XXZZ= -180.0248 YYZZ= -134.8225 XXYZ= -1.0691 YYXZ= 3.4484 ZZXY= 1.6263 N-N= 5.199928117798D+02 E-N=-2.206526397545D+03 KE= 4.949753061391D+02 Exact polarizability: 93.104 -2.168 89.481 -1.538 4.717 81.696 Approx polarizability: 95.462 -3.438 98.580 -2.303 7.624 91.818 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00138 1.55178 0.55371 0.51762 2 H(1) 0.00029 1.28108 0.45712 0.42732 3 H(1) 0.00204 9.12415 3.25573 3.04349 4 H(1) -0.00019 -0.86997 -0.31043 -0.29019 5 C(13) -0.01548 -17.40510 -6.21057 -5.80571 6 H(1) 0.00206 9.20950 3.28618 3.07196 7 C(13) 0.04436 49.87461 17.79650 16.63638 8 H(1) -0.01221 -54.59236 -19.47991 -18.21005 9 C(13) -0.00758 -8.51743 -3.03923 -2.84111 10 H(1) 0.00092 4.13452 1.47530 1.37913 11 H(1) 0.01083 48.41777 17.27666 16.15043 12 C(13) 0.01108 12.45170 4.44308 4.15344 13 H(1) -0.00013 -0.56220 -0.20061 -0.18753 14 H(1) 0.00016 0.69910 0.24946 0.23319 15 H(1) -0.00025 -1.09580 -0.39101 -0.36552 16 O(17) 0.04741 -28.73742 -10.25423 -9.58577 17 O(17) 0.04095 -24.82418 -8.85788 -8.28045 18 H(1) 0.00167 7.44446 2.65637 2.48321 19 O(17) 0.01956 -11.85422 -4.22988 -3.95414 20 O(17) 0.02513 -15.23508 -5.43625 -5.08187 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002616 -0.008067 0.005451 2 Atom -0.003248 -0.003029 0.006277 3 Atom -0.001181 -0.001126 0.002307 4 Atom 0.002346 -0.002366 0.000020 5 Atom -0.002056 0.038212 -0.036156 6 Atom -0.004264 0.001159 0.003104 7 Atom -0.261358 -0.211809 0.473166 8 Atom -0.054171 0.070954 -0.016783 9 Atom 0.002475 -0.005712 0.003237 10 Atom 0.005272 0.000344 -0.005616 11 Atom 0.001852 -0.004544 0.002692 12 Atom 0.012206 -0.003555 -0.008651 13 Atom 0.003309 -0.000283 -0.003025 14 Atom 0.004230 -0.002196 -0.002034 15 Atom 0.007311 -0.003841 -0.003470 16 Atom -0.181182 0.264955 -0.083773 17 Atom -0.664181 1.588511 -0.924330 18 Atom 0.002673 0.001158 -0.003831 19 Atom -0.149785 -0.305383 0.455168 20 Atom -0.057808 0.005785 0.052023 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000592 0.011719 0.000267 2 Atom -0.000152 0.002897 0.001349 3 Atom -0.000972 0.003311 -0.001008 4 Atom 0.001146 0.005270 0.000846 5 Atom -0.062033 0.012131 -0.005864 6 Atom 0.001643 -0.004039 -0.007019 7 Atom 0.034195 0.114849 0.236452 8 Atom -0.069347 -0.031797 0.100615 9 Atom -0.004882 -0.008997 0.008260 10 Atom -0.007662 -0.001371 0.001540 11 Atom -0.002803 -0.005816 0.002189 12 Atom 0.008436 -0.001634 0.000290 13 Atom 0.003826 -0.003423 -0.001389 14 Atom 0.000222 -0.001355 0.000310 15 Atom 0.001815 0.002418 0.001447 16 Atom 0.061043 -0.063992 -0.225358 17 Atom -0.827205 0.002076 -0.016549 18 Atom 0.004911 -0.008500 -0.000947 19 Atom 0.085197 0.372496 0.206591 20 Atom 0.016936 -0.017605 -0.048143 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -1.148 -0.410 -0.383 0.4672 0.7856 -0.4058 1 C(13) Bbb -0.0073 -0.977 -0.349 -0.326 -0.5845 0.6187 0.5250 Bcc 0.0158 2.125 0.758 0.709 0.6634 -0.0081 0.7482 Baa -0.0043 -2.290 -0.817 -0.764 0.8634 0.4132 -0.2894 2 H(1) Bbb -0.0030 -1.574 -0.562 -0.525 -0.4307 0.9025 0.0033 Bcc 0.0072 3.865 1.379 1.289 0.2626 0.1218 0.9572 Baa -0.0032 -1.724 -0.615 -0.575 0.8595 0.1650 -0.4838 3 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 -0.0249 0.9588 0.2829 Bcc 0.0046 2.470 0.881 0.824 0.5106 -0.2311 0.8282 Baa -0.0042 -2.249 -0.803 -0.750 -0.6295 0.0348 0.7762 4 H(1) Bbb -0.0026 -1.379 -0.492 -0.460 -0.0976 0.9875 -0.1234 Bcc 0.0068 3.628 1.295 1.210 0.7709 0.1535 0.6182 Baa -0.0502 -6.743 -2.406 -2.249 0.7493 0.4964 -0.4385 5 C(13) Bbb -0.0342 -4.592 -1.639 -1.532 0.3030 0.3318 0.8934 Bcc 0.0845 11.335 4.045 3.781 -0.5889 0.8022 -0.0982 Baa -0.0066 -3.508 -1.252 -1.170 0.7393 0.3596 0.5693 6 H(1) Bbb -0.0038 -2.035 -0.726 -0.679 -0.6155 0.7038 0.3547 Bcc 0.0104 5.543 1.978 1.849 -0.2731 -0.6126 0.7417 Baa -0.2858 -38.355 -13.686 -12.794 0.2067 0.9248 -0.3194 7 C(13) Bbb -0.2784 -37.362 -13.332 -12.463 0.9678 -0.2412 -0.0720 Bcc 0.5643 75.717 27.018 25.256 0.1436 0.2942 0.9449 Baa -0.0924 -49.288 -17.587 -16.441 0.6340 0.5825 -0.5087 8 H(1) Bbb -0.0707 -37.735 -13.465 -12.587 0.7000 -0.1528 0.6976 Bcc 0.1631 87.023 31.052 29.028 -0.3287 0.7983 0.5046 Baa -0.0107 -1.430 -0.510 -0.477 -0.0540 0.8425 -0.5360 9 C(13) Bbb -0.0053 -0.708 -0.253 -0.236 0.7942 0.3616 0.4883 Bcc 0.0159 2.138 0.763 0.713 -0.6052 0.3993 0.6887 Baa -0.0061 -3.245 -1.158 -1.083 -0.1850 -0.4321 0.8827 10 H(1) Bbb -0.0050 -2.677 -0.955 -0.893 0.5702 0.6843 0.4545 Bcc 0.0111 5.922 2.113 1.975 0.8004 -0.5874 -0.1198 Baa -0.0056 -2.987 -1.066 -0.996 0.3519 0.9361 -0.0003 11 H(1) Bbb -0.0034 -1.822 -0.650 -0.608 0.6562 -0.2464 0.7132 Bcc 0.0090 4.810 1.716 1.604 -0.6675 0.2512 0.7010 Baa -0.0092 -1.229 -0.439 -0.410 0.2156 -0.3712 0.9032 12 C(13) Bbb -0.0068 -0.911 -0.325 -0.304 -0.3365 0.8400 0.4256 Bcc 0.0159 2.140 0.764 0.714 0.9167 0.3957 -0.0562 Baa -0.0045 -2.427 -0.866 -0.810 0.4390 -0.1030 0.8926 13 H(1) Bbb -0.0025 -1.337 -0.477 -0.446 -0.3974 0.8687 0.2957 Bcc 0.0071 3.764 1.343 1.256 0.8058 0.4845 -0.3404 Baa -0.0026 -1.393 -0.497 -0.465 0.1684 -0.6465 0.7441 14 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.1131 0.7625 0.6370 Bcc 0.0045 2.409 0.859 0.803 0.9792 0.0232 -0.2015 Baa -0.0051 -2.732 -0.975 -0.911 0.0251 0.7332 -0.6796 15 H(1) Bbb -0.0031 -1.638 -0.584 -0.546 -0.2781 0.6581 0.6997 Bcc 0.0082 4.370 1.559 1.458 0.9602 0.1714 0.2204 Baa -0.2241 16.214 5.786 5.408 0.6941 0.2280 0.6828 16 O(17) Bbb -0.1636 11.837 4.224 3.949 0.7052 -0.4061 -0.5812 Bcc 0.3877 -28.052 -10.009 -9.357 0.1448 0.8849 -0.4427 Baa -0.9362 67.740 24.171 22.596 0.9167 0.3021 0.2615 17 O(17) Bbb -0.9236 66.828 23.846 22.292 -0.2503 -0.0761 0.9652 Bcc 1.8597 -134.569 -48.018 -44.887 -0.3114 0.9502 -0.0059 Baa -0.0101 -5.377 -1.919 -1.794 0.5948 -0.1942 0.7800 18 H(1) Bbb -0.0007 -0.362 -0.129 -0.121 -0.2494 0.8779 0.4088 Bcc 0.0108 5.739 2.048 1.914 0.7642 0.4378 -0.4737 Baa -0.3599 26.041 9.292 8.686 0.2127 0.9196 -0.3303 19 O(17) Bbb -0.3230 23.375 8.341 7.797 0.8837 -0.3253 -0.3366 Bcc 0.6829 -49.416 -17.633 -16.483 0.4170 0.2203 0.8818 Baa -0.0624 4.516 1.611 1.506 0.9785 -0.1945 0.0687 20 O(17) Bbb -0.0239 1.728 0.616 0.576 0.1251 0.8244 0.5520 Bcc 0.0863 -6.244 -2.228 -2.083 -0.1640 -0.5315 0.8310 --------------------------------------------------------------------------------- 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 ----1965.7609 -6.8015 -0.0009 -0.0007 -0.0001 4.9411 Low frequencies --- 9.6253 64.1363 104.8014 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.4182099 16.8965426 16.5893231 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 -- -1965.7608 64.1316 104.7425 Red. masses -- 1.1180 2.0805 4.1856 Frc consts -- 2.5453 0.0050 0.0271 IR Inten -- 641.2655 0.3247 4.2450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.03 -0.01 -0.16 -0.03 0.09 2 1 0.00 0.00 -0.01 0.13 0.05 0.00 -0.28 -0.18 0.11 3 1 0.01 0.01 0.01 0.11 0.04 -0.01 -0.06 0.00 0.05 4 1 0.00 0.00 0.00 0.08 0.02 -0.07 -0.23 0.12 0.20 5 6 0.00 0.00 0.02 0.04 0.01 0.04 -0.02 -0.05 -0.01 6 1 0.00 -0.01 0.00 0.05 0.02 0.08 0.00 -0.13 -0.11 7 6 0.00 -0.04 -0.05 0.00 -0.01 0.05 -0.03 -0.06 0.01 8 1 -0.36 0.84 0.39 -0.02 -0.02 0.06 0.01 -0.05 0.01 9 6 0.00 0.00 0.01 0.01 -0.05 0.10 0.02 0.01 0.13 10 1 0.01 0.00 0.00 0.05 0.08 0.34 0.08 0.09 0.28 11 1 0.00 0.01 0.00 -0.01 -0.34 0.14 0.11 -0.13 0.15 12 6 0.00 0.00 0.00 -0.01 0.07 -0.21 -0.11 0.15 0.07 13 1 0.00 0.00 0.00 0.03 -0.08 -0.55 -0.13 0.06 -0.11 14 1 0.00 0.00 0.00 0.00 -0.06 -0.07 -0.05 0.17 0.23 15 1 0.00 0.00 0.00 -0.06 0.44 -0.25 -0.25 0.34 0.06 16 8 -0.02 0.00 -0.02 0.00 -0.01 0.02 0.12 0.08 0.02 17 8 0.04 -0.04 0.01 -0.05 -0.04 0.06 0.24 0.09 -0.08 18 1 -0.01 0.01 -0.02 -0.08 0.00 -0.04 -0.10 -0.16 -0.10 19 8 0.01 0.01 0.01 -0.03 0.00 0.02 -0.02 -0.08 -0.07 20 8 0.00 0.00 0.00 -0.05 0.01 -0.05 -0.06 -0.11 -0.15 4 5 6 A A A Frequencies -- 157.5822 185.7687 196.3963 Red. masses -- 3.7808 1.1772 1.5243 Frc consts -- 0.0553 0.0239 0.0346 IR Inten -- 4.0819 0.4058 0.1423 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.05 -0.05 0.02 0.00 0.09 0.01 -0.04 2 1 0.06 -0.17 0.16 0.01 0.49 -0.28 0.19 0.31 -0.18 3 1 0.12 -0.08 -0.09 -0.43 0.02 0.37 -0.11 0.01 0.16 4 1 -0.05 0.02 0.04 0.24 -0.36 -0.09 0.24 -0.24 -0.17 5 6 -0.04 0.00 0.08 -0.02 0.00 -0.01 0.03 -0.03 0.02 6 1 -0.07 0.04 0.08 -0.04 0.02 -0.01 0.05 -0.04 0.05 7 6 0.01 0.06 0.10 0.00 0.02 -0.01 -0.01 -0.04 0.03 8 1 0.03 0.14 0.06 0.01 0.03 -0.02 0.01 -0.03 0.02 9 6 -0.03 0.02 -0.03 0.01 -0.01 0.03 -0.02 0.00 -0.02 10 1 -0.05 -0.04 -0.15 -0.03 -0.01 0.07 0.05 0.00 -0.06 11 1 -0.17 0.11 -0.05 0.04 -0.05 0.03 -0.06 0.03 -0.02 12 6 0.11 -0.10 -0.08 0.04 -0.04 0.02 -0.10 0.07 -0.02 13 1 0.05 0.00 0.17 0.17 -0.08 -0.14 -0.39 0.14 0.30 14 1 0.00 -0.08 -0.37 0.07 -0.16 0.18 -0.15 0.34 -0.36 15 1 0.38 -0.30 -0.07 -0.08 0.09 0.01 0.16 -0.19 0.00 16 8 -0.07 -0.02 0.06 -0.02 -0.02 0.01 0.03 -0.01 0.00 17 8 0.01 0.16 -0.02 0.01 0.04 -0.03 0.06 0.00 -0.02 18 1 -0.36 -0.09 -0.23 -0.03 0.00 -0.03 -0.04 0.02 0.00 19 8 0.08 0.03 0.15 0.02 0.01 0.02 -0.03 -0.03 0.04 20 8 -0.07 -0.11 -0.25 0.01 -0.02 -0.02 -0.04 0.01 0.01 7 8 9 A A A Frequencies -- 209.9796 243.2675 247.4627 Red. masses -- 4.5678 2.9658 2.9454 Frc consts -- 0.1187 0.1034 0.1063 IR Inten -- 0.5951 1.6431 1.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.22 -0.13 -0.03 -0.05 0.09 -0.17 0.19 -0.04 2 1 0.12 0.11 -0.03 -0.07 0.03 0.00 -0.38 0.11 -0.16 3 1 0.35 0.32 -0.21 -0.21 -0.11 0.18 -0.01 0.35 0.09 4 1 -0.10 0.37 -0.27 0.11 -0.15 0.20 -0.29 0.35 -0.01 5 6 -0.01 0.05 0.02 0.05 0.05 -0.01 0.01 -0.05 -0.07 6 1 0.07 0.03 0.15 0.08 -0.03 -0.10 0.05 -0.10 -0.10 7 6 -0.07 -0.02 0.03 -0.02 0.03 0.05 0.03 -0.03 -0.02 8 1 -0.08 0.07 0.03 -0.15 0.02 0.09 0.03 -0.05 -0.07 9 6 -0.08 -0.01 0.00 0.00 -0.01 0.11 0.06 -0.04 0.06 10 1 -0.09 -0.02 -0.02 -0.03 0.02 0.19 0.06 0.01 0.16 11 1 -0.10 0.00 0.00 -0.02 -0.13 0.12 0.10 -0.14 0.08 12 6 -0.04 -0.05 -0.01 0.08 -0.04 -0.05 0.03 0.01 0.00 13 1 0.08 -0.07 -0.14 -0.11 0.03 0.22 -0.15 0.05 0.18 14 1 -0.03 -0.16 0.11 -0.05 0.05 -0.46 -0.02 0.16 -0.24 15 1 -0.14 0.06 -0.02 0.47 -0.24 -0.05 0.23 -0.12 0.00 16 8 -0.04 0.04 -0.02 0.05 0.17 -0.10 0.03 0.00 -0.09 17 8 0.02 0.15 -0.09 -0.12 0.02 0.05 -0.07 -0.10 0.00 18 1 0.04 -0.23 0.13 0.09 -0.11 0.03 -0.10 0.08 -0.09 19 8 0.04 -0.07 0.02 -0.02 -0.01 -0.16 0.08 -0.02 0.19 20 8 0.06 -0.29 0.18 0.03 -0.12 0.04 0.02 0.01 -0.03 10 11 12 A A A Frequencies -- 278.5517 377.4120 397.3126 Red. masses -- 3.1451 2.3655 3.2255 Frc consts -- 0.1438 0.1985 0.3000 IR Inten -- 1.7995 42.7624 2.2532 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.03 0.00 -0.04 -0.07 -0.02 0.00 -0.07 2 1 0.04 0.02 -0.02 0.08 -0.09 0.03 0.02 0.04 -0.08 3 1 -0.08 -0.09 0.08 -0.04 -0.14 -0.20 0.04 0.05 -0.04 4 1 0.12 -0.13 0.08 0.04 -0.07 -0.04 -0.06 -0.01 -0.18 5 6 0.07 0.00 -0.02 -0.04 0.08 -0.08 -0.04 -0.08 0.00 6 1 0.14 -0.12 -0.10 -0.10 0.14 -0.10 0.01 -0.13 0.00 7 6 -0.02 0.00 0.03 -0.02 0.09 -0.10 -0.07 -0.04 0.04 8 1 -0.01 -0.08 0.01 0.12 -0.07 -0.13 -0.07 -0.11 0.03 9 6 -0.07 0.05 -0.15 0.00 0.00 0.04 0.02 0.21 0.03 10 1 -0.02 -0.04 -0.37 -0.09 0.06 0.21 0.10 0.14 -0.17 11 1 -0.17 0.29 -0.18 0.11 -0.15 0.07 -0.03 0.37 0.00 12 6 -0.08 0.01 0.00 0.02 0.00 0.02 0.24 0.09 -0.01 13 1 0.13 -0.03 -0.22 -0.01 0.02 0.07 0.46 0.13 -0.05 14 1 0.01 -0.12 0.34 0.00 0.02 -0.07 0.14 -0.20 -0.09 15 1 -0.40 0.15 0.00 0.10 -0.04 0.02 0.38 0.12 -0.03 16 8 0.12 0.18 -0.09 0.00 0.00 0.05 0.02 0.01 -0.01 17 8 -0.06 -0.08 0.10 0.09 -0.10 0.03 0.06 -0.08 -0.02 18 1 -0.19 0.08 -0.16 -0.30 0.54 -0.49 -0.04 -0.18 0.20 19 8 0.04 -0.01 0.14 -0.02 0.12 0.02 -0.11 -0.07 0.02 20 8 -0.03 -0.09 -0.03 -0.05 -0.13 0.07 -0.13 -0.01 0.06 13 14 15 A A A Frequencies -- 420.3359 461.3825 567.0530 Red. masses -- 1.8706 2.3679 4.1149 Frc consts -- 0.1947 0.2970 0.7796 IR Inten -- 35.8275 25.9373 4.7131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.10 -0.02 -0.02 -0.08 -0.02 -0.01 -0.04 2 1 -0.15 0.01 0.00 0.15 0.06 -0.01 0.15 0.00 0.08 3 1 0.01 0.11 0.20 0.07 0.01 -0.12 -0.03 -0.10 -0.17 4 1 -0.01 0.11 0.18 -0.08 -0.08 -0.31 0.01 -0.09 -0.12 5 6 0.09 -0.03 0.03 -0.13 -0.07 0.05 -0.09 0.05 0.02 6 1 0.09 -0.02 0.07 -0.07 -0.14 0.05 -0.09 0.04 0.01 7 6 0.04 -0.05 0.05 -0.04 -0.08 0.04 0.08 -0.10 -0.13 8 1 -0.01 0.05 0.06 -0.08 -0.07 0.04 0.05 0.07 -0.12 9 6 0.05 0.01 -0.05 -0.03 0.01 0.03 0.28 -0.16 -0.14 10 1 0.12 -0.03 -0.18 -0.01 0.01 0.02 0.31 -0.10 -0.04 11 1 -0.01 0.14 -0.07 -0.04 0.01 0.03 0.43 -0.21 -0.13 12 6 0.03 0.03 0.00 0.01 -0.02 0.00 0.09 0.05 0.01 13 1 0.04 0.02 -0.03 0.04 -0.01 -0.01 -0.13 0.01 0.04 14 1 0.05 0.04 0.05 -0.02 -0.07 -0.04 0.22 0.36 0.14 15 1 -0.03 0.05 0.00 0.06 0.00 -0.01 -0.11 0.01 0.03 16 8 0.00 -0.10 -0.04 -0.03 0.12 0.04 -0.05 0.14 0.06 17 8 -0.05 0.07 -0.03 0.01 0.03 0.05 -0.07 0.11 0.08 18 1 -0.16 0.63 -0.53 0.09 0.64 -0.52 -0.08 -0.15 0.14 19 8 -0.06 -0.01 -0.05 0.06 -0.12 -0.03 -0.07 -0.07 0.05 20 8 -0.05 -0.03 0.05 0.11 0.08 -0.02 -0.12 -0.04 0.03 16 17 18 A A A Frequencies -- 607.4886 711.4290 742.3175 Red. masses -- 4.2546 4.2786 1.9545 Frc consts -- 0.9251 1.2759 0.6345 IR Inten -- 2.8230 5.5431 4.7443 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.21 0.01 -0.01 -0.04 -0.06 0.01 -0.10 2 1 0.13 -0.04 0.30 -0.08 -0.13 -0.02 -0.09 -0.12 -0.04 3 1 -0.10 -0.14 0.04 -0.19 -0.16 -0.11 -0.27 -0.20 -0.24 4 1 0.28 0.02 0.46 0.16 -0.02 0.25 0.10 -0.03 0.17 5 6 -0.02 0.20 0.05 0.11 0.07 -0.11 0.02 0.17 -0.10 6 1 0.05 0.25 0.27 0.17 0.04 -0.03 0.01 0.23 -0.03 7 6 -0.07 -0.08 -0.11 -0.12 -0.08 -0.23 0.03 -0.03 0.11 8 1 -0.09 -0.22 -0.16 -0.02 0.07 -0.05 -0.09 0.02 0.08 9 6 -0.01 0.02 0.01 -0.11 0.11 -0.01 0.02 -0.05 0.08 10 1 -0.02 0.07 0.12 -0.11 0.27 0.32 0.08 -0.25 -0.39 11 1 0.12 -0.09 0.02 0.16 -0.24 0.04 -0.15 0.44 0.00 12 6 0.02 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 13 1 0.08 0.04 0.03 0.30 0.16 0.12 -0.19 -0.15 -0.18 14 1 -0.01 -0.06 -0.04 -0.10 -0.27 -0.06 -0.02 0.06 -0.09 15 1 0.09 -0.02 0.00 0.11 -0.15 0.02 0.11 0.25 -0.03 16 8 -0.14 0.08 -0.05 0.11 -0.13 0.05 0.00 -0.03 0.02 17 8 0.04 -0.14 -0.20 -0.06 0.19 0.16 0.01 0.01 0.02 18 1 0.05 0.12 -0.09 0.09 0.03 -0.02 0.05 0.02 -0.01 19 8 0.02 -0.15 0.09 0.00 -0.15 0.07 0.00 -0.07 0.01 20 8 0.02 0.04 -0.02 0.01 0.03 -0.01 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 832.0359 902.4864 965.6140 Red. masses -- 1.6055 2.0975 3.3910 Frc consts -- 0.6549 1.0065 1.8629 IR Inten -- 6.1937 4.7295 18.9018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.07 -0.07 0.07 0.09 0.00 -0.02 0.02 2 1 -0.09 -0.06 -0.06 0.56 0.21 0.48 0.02 0.06 -0.03 3 1 -0.13 -0.08 -0.11 0.04 -0.11 -0.32 0.13 0.09 0.08 4 1 0.02 -0.01 0.06 -0.02 -0.21 -0.32 -0.08 0.01 -0.12 5 6 0.01 0.07 -0.02 -0.12 0.08 0.04 0.00 0.00 -0.01 6 1 0.02 0.10 0.03 -0.10 -0.07 -0.22 -0.15 0.11 -0.14 7 6 0.06 0.01 0.16 0.01 -0.01 0.03 0.17 0.03 -0.03 8 1 -0.05 0.05 0.12 0.00 0.06 0.03 0.11 0.09 -0.06 9 6 0.00 0.02 -0.07 0.00 0.00 0.00 0.08 0.13 0.05 10 1 0.18 0.24 0.27 0.02 0.01 0.01 0.20 0.18 0.06 11 1 -0.19 -0.44 0.00 -0.02 -0.03 0.01 0.27 0.18 0.04 12 6 0.00 0.02 -0.04 0.00 0.00 0.00 -0.19 -0.11 -0.01 13 1 0.23 0.22 0.27 0.01 0.01 0.02 0.06 -0.10 -0.12 14 1 0.09 -0.02 0.23 0.01 0.00 0.02 -0.37 -0.51 -0.21 15 1 -0.28 -0.40 0.03 -0.02 -0.02 0.00 0.12 -0.09 -0.03 16 8 -0.01 0.00 0.01 0.16 -0.10 -0.07 -0.02 0.03 0.03 17 8 0.02 -0.03 -0.02 -0.05 0.00 -0.03 -0.01 -0.01 -0.02 18 1 0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.03 0.03 19 8 0.01 -0.04 -0.01 0.01 0.00 0.00 0.16 -0.08 -0.05 20 8 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.20 0.02 0.06 22 23 24 A A A Frequencies -- 996.2156 1031.0765 1052.2188 Red. masses -- 2.0977 6.0581 1.9346 Frc consts -- 1.2266 3.7946 1.2620 IR Inten -- 22.0699 20.2277 22.5977 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.03 0.00 -0.10 -0.03 0.07 -0.08 2 1 0.00 0.05 -0.04 -0.12 -0.15 -0.06 -0.05 -0.20 0.09 3 1 0.14 0.11 0.14 -0.22 -0.15 -0.18 -0.41 -0.26 -0.28 4 1 -0.05 0.04 -0.03 0.09 -0.05 0.09 0.25 -0.04 0.29 5 6 -0.01 0.00 -0.04 0.07 -0.07 0.06 -0.04 -0.06 0.14 6 1 -0.09 0.02 -0.16 0.17 -0.06 0.31 0.27 -0.19 0.51 7 6 -0.03 0.11 -0.01 0.00 0.03 -0.03 -0.04 -0.02 0.00 8 1 -0.01 0.02 0.03 -0.11 0.30 0.14 0.04 -0.09 -0.01 9 6 -0.07 -0.01 -0.01 -0.05 0.01 -0.04 0.01 0.01 -0.02 10 1 -0.45 -0.11 0.04 -0.33 -0.03 0.07 -0.07 0.02 0.04 11 1 -0.24 -0.11 0.01 0.13 -0.06 -0.03 0.08 -0.02 -0.01 12 6 0.12 -0.01 0.00 0.04 0.00 0.03 0.00 -0.02 0.01 13 1 -0.31 -0.10 0.03 -0.14 -0.09 -0.07 -0.07 -0.06 -0.04 14 1 0.31 0.50 0.15 0.07 0.18 -0.04 0.01 0.05 -0.03 15 1 -0.20 0.11 0.00 0.04 0.17 0.01 0.01 0.06 0.00 16 8 -0.01 -0.02 -0.02 0.22 0.07 0.33 0.00 -0.02 -0.09 17 8 0.02 0.00 0.03 -0.22 -0.06 -0.30 0.03 0.01 0.04 18 1 0.08 0.06 -0.01 -0.04 0.06 -0.04 -0.03 0.00 0.03 19 8 0.12 -0.11 -0.03 0.04 0.00 -0.01 0.10 0.06 -0.04 20 8 -0.12 0.03 0.04 -0.03 0.00 0.01 -0.07 0.01 0.02 25 26 27 A A A Frequencies -- 1084.2497 1101.1203 1129.1180 Red. masses -- 2.6079 2.0347 2.2376 Frc consts -- 1.8064 1.4535 1.6807 IR Inten -- 5.1402 9.6576 8.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.03 0.07 0.05 0.01 0.13 0.04 2 1 0.00 -0.03 0.03 0.14 -0.01 0.19 0.22 -0.03 0.32 3 1 -0.05 -0.03 -0.03 -0.06 -0.07 -0.10 -0.17 -0.16 -0.27 4 1 0.05 0.00 0.07 0.18 -0.04 0.15 0.29 -0.10 0.21 5 6 0.00 -0.02 0.00 0.00 -0.10 -0.12 0.03 -0.15 -0.14 6 1 0.01 -0.02 0.01 0.04 -0.18 -0.15 -0.01 -0.18 -0.26 7 6 -0.05 0.05 0.00 -0.07 -0.05 -0.06 0.09 0.05 0.08 8 1 -0.14 -0.06 0.09 -0.08 -0.02 -0.06 0.22 0.28 -0.12 9 6 0.14 0.21 0.05 0.04 -0.03 0.12 -0.04 0.02 -0.08 10 1 0.01 0.20 0.10 0.38 -0.09 -0.23 -0.24 0.06 0.13 11 1 0.19 0.14 0.06 -0.41 0.19 0.08 0.16 -0.13 -0.05 12 6 -0.02 -0.20 -0.09 0.00 0.01 -0.09 0.00 0.00 0.06 13 1 -0.48 -0.28 0.00 0.12 0.17 0.20 -0.05 -0.09 -0.12 14 1 0.19 0.33 0.11 0.10 -0.02 0.20 -0.07 0.00 -0.12 15 1 -0.45 -0.16 -0.07 -0.25 -0.31 -0.03 0.16 0.20 0.02 16 8 0.01 -0.01 0.00 -0.02 0.02 0.07 -0.08 0.03 0.03 17 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.02 18 1 -0.01 0.00 -0.02 -0.01 -0.01 0.02 0.03 -0.01 -0.01 19 8 -0.10 -0.03 0.04 0.07 0.06 -0.02 -0.06 -0.04 0.00 20 8 0.07 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.01 -0.01 28 29 30 A A A Frequencies -- 1164.6179 1185.3181 1257.7470 Red. masses -- 2.5644 2.1638 2.5870 Frc consts -- 2.0493 1.7912 2.4112 IR Inten -- 17.6381 3.7458 33.2177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.02 -0.14 -0.02 0.04 -0.02 0.02 -0.02 2 1 0.09 0.03 0.10 0.23 0.18 0.17 0.03 -0.05 0.07 3 1 -0.04 -0.09 -0.24 0.14 -0.04 -0.26 -0.05 -0.02 -0.05 4 1 -0.07 -0.17 -0.24 -0.16 -0.24 -0.43 0.06 -0.05 0.03 5 6 0.13 -0.02 0.12 0.23 0.01 -0.02 0.03 -0.05 0.05 6 1 0.03 0.15 0.22 0.27 -0.04 0.00 -0.03 0.02 0.07 7 6 0.21 -0.01 -0.13 -0.10 -0.02 0.01 -0.07 0.27 0.00 8 1 0.34 0.13 -0.24 -0.38 -0.30 0.26 -0.14 -0.04 0.23 9 6 -0.08 0.03 0.11 0.02 0.00 -0.05 0.09 -0.12 0.03 10 1 -0.28 -0.11 -0.07 0.04 0.05 0.04 -0.26 -0.29 -0.10 11 1 -0.43 0.13 0.09 0.16 -0.06 -0.04 0.41 0.30 -0.03 12 6 0.02 0.02 -0.05 0.00 -0.02 0.02 -0.06 0.08 -0.07 13 1 0.00 0.09 0.13 -0.03 -0.06 -0.05 0.30 0.26 0.12 14 1 0.09 0.06 0.13 -0.01 0.04 -0.06 -0.06 -0.21 0.13 15 1 -0.20 -0.15 -0.02 0.04 0.09 0.00 0.01 -0.30 -0.03 16 8 -0.05 0.03 -0.03 -0.09 0.01 0.03 0.01 -0.01 -0.02 17 8 0.00 0.00 0.00 0.03 0.00 -0.01 0.01 -0.01 0.00 18 1 0.00 -0.02 0.00 -0.03 0.00 0.02 0.10 0.04 -0.06 19 8 -0.07 -0.03 0.02 0.05 0.03 0.00 -0.04 -0.11 0.02 20 8 0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1269.7841 1312.5683 1344.8800 Red. masses -- 1.2340 1.4628 1.2307 Frc consts -- 1.1723 1.4849 1.3115 IR Inten -- 9.7169 16.8391 2.6984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 2 1 0.02 0.08 -0.04 -0.01 0.02 -0.03 0.06 -0.01 0.08 3 1 0.08 0.03 0.02 0.00 0.00 0.03 0.05 0.03 -0.01 4 1 -0.10 -0.01 -0.10 -0.02 0.04 0.01 0.04 -0.06 0.01 5 6 0.02 0.05 -0.01 -0.02 0.04 -0.03 0.03 -0.07 -0.03 6 1 0.32 -0.21 0.12 0.09 -0.14 -0.12 -0.47 0.66 0.32 7 6 -0.10 0.02 0.05 0.06 -0.13 0.05 -0.04 -0.02 0.03 8 1 0.57 0.44 -0.38 -0.06 -0.07 0.01 0.11 0.08 -0.02 9 6 0.00 -0.01 0.01 -0.06 0.01 0.03 -0.07 -0.02 0.00 10 1 0.18 0.03 -0.03 -0.50 -0.14 0.02 0.24 0.08 0.01 11 1 0.19 0.08 0.00 0.67 0.23 0.00 0.30 0.10 -0.01 12 6 0.00 -0.02 -0.02 0.01 0.02 -0.08 0.03 -0.01 -0.02 13 1 0.02 0.01 0.03 0.02 0.13 0.16 -0.05 0.00 0.05 14 1 0.05 0.07 0.04 0.08 0.00 0.13 0.07 0.06 0.05 15 1 -0.02 -0.01 -0.01 -0.16 -0.16 -0.05 -0.05 0.01 -0.01 16 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.02 -0.02 17 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.14 0.01 -0.04 -0.11 -0.02 0.04 0.02 0.00 0.00 19 8 0.01 -0.02 -0.01 0.02 0.05 -0.01 0.02 0.01 -0.01 20 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1372.3221 1395.9620 1421.8385 Red. masses -- 1.4104 1.5126 1.3604 Frc consts -- 1.5649 1.7367 1.6204 IR Inten -- 5.8225 7.5879 12.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 -0.04 -0.04 -0.03 -0.07 -0.03 -0.12 2 1 0.17 0.16 0.06 0.26 0.09 0.12 0.44 -0.02 0.29 3 1 0.21 0.12 0.08 0.16 0.19 0.17 0.10 0.31 0.34 4 1 -0.03 0.00 0.08 0.04 0.03 0.24 0.14 0.05 0.45 5 6 -0.05 -0.01 -0.13 -0.05 0.01 -0.05 0.05 0.01 0.06 6 1 0.19 0.16 0.67 0.35 -0.24 0.31 -0.11 0.01 -0.27 7 6 0.00 -0.03 0.02 0.11 0.08 -0.04 -0.04 -0.03 0.01 8 1 -0.06 0.04 -0.06 -0.23 -0.12 0.09 0.11 0.03 -0.02 9 6 0.10 0.03 -0.01 -0.12 -0.04 0.01 0.02 0.01 0.00 10 1 -0.45 -0.15 -0.01 0.45 0.16 0.03 -0.08 -0.04 -0.04 11 1 -0.23 -0.12 0.01 0.18 0.13 -0.01 -0.03 -0.07 0.01 12 6 -0.03 0.02 0.01 0.02 -0.03 0.00 0.03 0.04 0.01 13 1 0.08 0.01 -0.06 0.02 0.03 0.11 -0.17 -0.07 -0.09 14 1 -0.07 -0.06 -0.03 0.07 0.15 -0.01 -0.07 -0.19 -0.06 15 1 0.05 -0.07 0.01 -0.04 0.17 -0.02 -0.12 -0.15 0.04 16 8 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 18 1 -0.01 -0.01 0.01 -0.14 0.00 0.03 0.06 0.00 -0.01 19 8 -0.01 0.01 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1431.1117 1475.1761 1486.5021 Red. masses -- 1.2550 1.1418 1.0706 Frc consts -- 1.5144 1.4639 1.3938 IR Inten -- 6.5746 47.2245 2.2932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.01 0.00 2 1 0.11 -0.03 0.09 0.03 0.00 0.02 0.02 0.09 -0.05 3 1 0.01 0.08 0.10 -0.06 -0.02 0.03 0.07 0.00 -0.07 4 1 0.05 0.01 0.12 -0.04 0.05 -0.01 0.02 0.01 0.09 5 6 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.11 0.05 -0.14 0.03 -0.02 0.04 -0.01 0.00 -0.04 7 6 -0.01 -0.03 0.00 0.03 -0.01 0.00 0.00 -0.02 0.00 8 1 0.03 0.00 0.00 -0.09 -0.08 0.08 0.02 0.00 -0.01 9 6 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 -0.06 -0.04 10 1 -0.11 -0.04 -0.03 0.01 0.02 0.02 -0.07 0.25 0.62 11 1 -0.06 -0.05 0.01 0.03 0.03 -0.01 -0.22 0.61 -0.11 12 6 -0.10 -0.09 -0.03 0.01 -0.01 0.00 -0.01 0.01 0.01 13 1 0.45 0.18 0.20 0.00 0.02 0.05 0.04 -0.07 -0.17 14 1 0.17 0.44 0.25 -0.01 0.00 -0.03 0.04 0.10 0.05 15 1 0.43 0.33 -0.10 -0.04 0.06 -0.01 0.10 -0.17 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.95 0.03 -0.22 0.01 0.00 0.00 19 8 0.00 0.01 0.00 -0.02 0.04 0.04 0.00 0.01 0.00 20 8 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1488.5338 1506.1188 1508.6066 Red. masses -- 1.0440 1.0442 1.0456 Frc consts -- 1.3629 1.3956 1.4021 IR Inten -- 4.9781 5.6864 5.8213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.02 -0.01 0.00 -0.03 0.02 0.01 2 1 0.07 0.57 -0.35 0.14 0.10 0.02 -0.25 -0.09 -0.11 3 1 0.20 -0.17 -0.45 -0.21 -0.11 0.03 0.42 0.17 -0.15 4 1 -0.02 0.22 0.42 -0.19 0.23 0.01 0.37 -0.38 0.09 5 6 0.00 -0.02 0.03 0.01 -0.01 0.00 -0.01 0.01 0.02 6 1 -0.08 0.01 -0.08 -0.03 0.02 -0.02 -0.03 -0.02 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.02 -0.01 0.03 -0.01 0.00 0.00 0.02 0.00 -0.01 9 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 -0.01 0.01 10 1 0.02 -0.03 -0.10 0.02 -0.05 -0.10 -0.05 -0.03 0.01 11 1 0.04 -0.09 0.02 0.09 -0.04 0.03 0.01 0.03 0.00 12 6 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.02 0.02 13 1 -0.05 0.01 0.06 0.43 -0.07 -0.39 0.26 0.08 0.06 14 1 0.01 -0.05 0.06 -0.03 0.42 -0.36 -0.10 0.12 -0.38 15 1 0.03 0.04 -0.01 -0.22 -0.30 0.07 -0.35 0.13 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.01 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 -- 1509.3555 1750.7778 3032.9879 Red. masses -- 1.0664 1.0440 1.0684 Frc consts -- 1.4313 1.8854 5.7908 IR Inten -- 17.9768 10.3786 15.7222 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.16 0.07 0.06 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.25 -0.11 0.08 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.22 0.24 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 -0.02 0.01 -0.03 -0.01 -0.01 0.00 6 1 -0.04 0.05 0.00 0.05 -0.02 0.04 0.11 0.09 -0.05 7 6 -0.02 0.00 0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 8 1 0.03 0.03 -0.02 0.60 -0.12 0.78 0.00 0.00 0.00 9 6 0.04 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.03 -0.07 10 1 -0.09 0.02 0.16 0.00 0.00 0.00 -0.08 0.24 -0.14 11 1 -0.11 0.15 -0.03 -0.02 0.00 0.00 0.00 0.13 0.93 12 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.06 0.18 0.41 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 -0.16 -0.31 0.00 0.00 -0.01 0.03 -0.01 -0.01 15 1 -0.37 0.45 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.06 16 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.10 0.00 0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3041.0668 3060.6187 3067.8897 Red. masses -- 1.0822 1.0358 1.0370 Frc consts -- 5.8967 5.7166 5.7508 IR Inten -- 22.8943 19.6663 13.1544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.05 2 1 -0.05 0.04 0.05 -0.01 0.01 0.01 0.36 -0.32 -0.44 3 1 0.03 -0.06 0.03 0.01 -0.01 0.01 -0.26 0.48 -0.26 4 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.32 -0.28 0.16 5 6 -0.06 -0.05 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.68 0.61 -0.33 0.05 0.05 -0.02 0.06 0.05 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 13 1 0.02 -0.06 0.03 -0.15 0.51 -0.24 0.00 0.01 0.00 14 1 -0.03 0.01 0.01 0.49 -0.15 -0.19 0.01 0.00 0.00 15 1 0.00 0.00 -0.02 0.03 0.06 0.59 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3104.6445 3136.2602 3138.7463 Red. masses -- 1.0943 1.1024 1.1016 Frc consts -- 6.2147 6.3888 6.3940 IR Inten -- 2.5203 24.3451 7.1692 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 0.06 -0.07 -0.01 2 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.38 0.33 0.48 3 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.30 0.55 -0.32 4 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.06 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.06 0.05 0.01 -0.02 0.02 0.00 0.00 0.00 10 1 -0.25 0.78 -0.38 -0.08 0.25 -0.12 0.01 -0.02 0.01 11 1 0.00 -0.05 -0.25 0.00 -0.02 -0.13 0.00 0.00 0.00 12 6 -0.01 0.02 -0.02 0.01 -0.04 0.08 -0.01 0.01 0.00 13 1 0.07 -0.22 0.10 -0.17 0.59 -0.26 0.01 -0.06 0.03 14 1 0.07 -0.02 -0.03 0.02 -0.01 0.01 0.08 -0.02 -0.03 15 1 0.00 0.03 0.19 -0.03 -0.09 -0.66 0.00 0.00 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3139.0277 3171.3073 3734.6105 Red. masses -- 1.1024 1.1021 1.0684 Frc consts -- 6.4000 6.5307 8.7795 IR Inten -- 25.2111 4.6786 26.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 -0.06 0.05 0.00 0.00 0.00 2 1 0.04 -0.04 -0.06 0.14 -0.14 -0.18 0.00 0.00 0.00 3 1 0.03 -0.06 0.03 -0.16 0.27 -0.15 0.00 0.00 0.00 4 1 0.01 0.01 0.00 0.63 0.55 -0.31 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 -0.01 -0.01 0.00 0.05 0.04 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.32 0.16 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.75 -0.21 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.03 -0.39 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.66 0.74 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 -0.01 -0.04 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 984.374571356.178931533.73684 X 0.99951 0.01269 0.02858 Y -0.01154 0.99913 -0.04015 Z -0.02906 0.03980 0.99878 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08799 0.06387 0.05647 Rotational constants (GHZ): 1.83339 1.33075 1.17670 1 imaginary frequencies ignored. Zero-point vibrational energy 422133.0 (Joules/Mol) 100.89221 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.27 150.70 226.73 267.28 282.57 (Kelvin) 302.11 350.01 356.04 400.77 543.01 571.64 604.77 663.83 815.86 874.04 1023.59 1068.03 1197.11 1298.48 1389.30 1433.33 1483.49 1513.91 1559.99 1584.26 1624.55 1675.62 1705.41 1809.62 1826.93 1888.49 1934.98 1974.46 2008.48 2045.71 2059.05 2122.45 2138.74 2141.67 2166.97 2170.55 2171.62 2518.98 4363.79 4375.41 4403.54 4414.00 4466.89 4512.37 4515.95 4516.36 4562.80 5373.26 Zero-point correction= 0.160782 (Hartree/Particle) Thermal correction to Energy= 0.171116 Thermal correction to Enthalpy= 0.172060 Thermal correction to Gibbs Free Energy= 0.124876 Sum of electronic and zero-point Energies= -497.651365 Sum of electronic and thermal Energies= -497.641032 Sum of electronic and thermal Enthalpies= -497.640087 Sum of electronic and thermal Free Energies= -497.687271 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.377 37.331 99.306 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.106 Vibrational 105.599 31.370 28.209 Vibration 1 0.597 1.971 4.326 Vibration 2 0.605 1.945 3.364 Vibration 3 0.621 1.894 2.579 Vibration 4 0.632 1.859 2.270 Vibration 5 0.636 1.845 2.167 Vibration 6 0.642 1.826 2.044 Vibration 7 0.659 1.774 1.779 Vibration 8 0.661 1.767 1.749 Vibration 9 0.679 1.713 1.543 Vibration 10 0.748 1.518 1.050 Vibration 11 0.764 1.476 0.973 Vibration 12 0.783 1.426 0.891 Vibration 13 0.819 1.336 0.762 Vibration 14 0.923 1.103 0.510 Vibration 15 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.363928D-57 -57.438985 -132.258151 Total V=0 0.327666D+17 16.515431 38.028186 Vib (Bot) 0.575773D-71 -71.239749 -164.035583 Vib (Bot) 1 0.321839D+01 0.507638 1.168880 Vib (Bot) 2 0.195752D+01 0.291706 0.671677 Vib (Bot) 3 0.128387D+01 0.108521 0.249878 Vib (Bot) 4 0.107900D+01 0.033023 0.076039 Vib (Bot) 5 0.101666D+01 0.007175 0.016521 Vib (Bot) 6 0.945892D+00 -0.024159 -0.055627 Vib (Bot) 7 0.804823D+00 -0.094300 -0.217133 Vib (Bot) 8 0.789636D+00 -0.102573 -0.236184 Vib (Bot) 9 0.690746D+00 -0.160682 -0.369983 Vib (Bot) 10 0.479932D+00 -0.318820 -0.734111 Vib (Bot) 11 0.449486D+00 -0.347284 -0.799652 Vib (Bot) 12 0.417629D+00 -0.379210 -0.873162 Vib (Bot) 13 0.368227D+00 -0.433884 -0.999056 Vib (Bot) 14 0.272202D+00 -0.565108 -1.301210 Vib (Bot) 15 0.243903D+00 -0.612782 -1.410983 Vib (V=0) 0.518403D+03 2.714668 6.250754 Vib (V=0) 1 0.375699D+01 0.574840 1.323619 Vib (V=0) 2 0.252036D+01 0.401463 0.924403 Vib (V=0) 3 0.187779D+01 0.273648 0.630098 Vib (V=0) 4 0.168922D+01 0.227687 0.524269 Vib (V=0) 5 0.163296D+01 0.212975 0.490393 Vib (V=0) 6 0.156991D+01 0.195875 0.451019 Vib (V=0) 7 0.144749D+01 0.160616 0.369832 Vib (V=0) 8 0.143463D+01 0.156738 0.360904 Vib (V=0) 9 0.135272D+01 0.131208 0.302117 Vib (V=0) 10 0.119306D+01 0.076663 0.176523 Vib (V=0) 11 0.117234D+01 0.069053 0.158999 Vib (V=0) 12 0.115147D+01 0.061253 0.141040 Vib (V=0) 13 0.112096D+01 0.049590 0.114185 Vib (V=0) 14 0.106929D+01 0.029097 0.066997 Vib (V=0) 15 0.105632D+01 0.023794 0.054789 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.512225D+06 5.709461 13.146519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000753 -0.000001479 -0.000000548 2 1 0.000000239 -0.000002007 0.000000286 3 1 0.000000530 -0.000001851 -0.000001288 4 1 0.000000139 -0.000000532 -0.000000280 5 6 -0.000000619 -0.000000179 0.000000116 6 1 -0.000000129 -0.000001079 -0.000001647 7 6 0.000001819 0.000001206 -0.000000403 8 1 -0.000000509 0.000000200 -0.000000162 9 6 -0.000000096 0.000000250 0.000001037 10 1 -0.000000250 0.000000424 0.000001808 11 1 0.000000060 -0.000001117 0.000001043 12 6 -0.000000330 -0.000000070 -0.000000222 13 1 0.000000487 -0.000000492 -0.000000290 14 1 -0.000000149 -0.000000546 0.000000504 15 1 -0.000000252 0.000000932 -0.000000265 16 8 -0.000000412 0.000001708 -0.000004425 17 8 0.000001224 0.000001821 0.000000048 18 1 -0.000001121 -0.000001224 0.000000085 19 8 -0.000000744 0.000001939 0.000002142 20 8 -0.000000637 0.000002098 0.000002461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004425 RMS 0.000001168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007909 RMS 0.000001026 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 --- -0.09330 0.00120 0.00170 0.00248 0.00534 Eigenvalues --- 0.01012 0.01488 0.02444 0.02866 0.03336 Eigenvalues --- 0.03582 0.03810 0.03902 0.04413 0.04504 Eigenvalues --- 0.04514 0.04589 0.05072 0.06421 0.07132 Eigenvalues --- 0.07309 0.09814 0.10866 0.11575 0.12298 Eigenvalues --- 0.12511 0.13684 0.14716 0.15315 0.15714 Eigenvalues --- 0.16217 0.17938 0.20348 0.20873 0.21946 Eigenvalues --- 0.25651 0.27815 0.29022 0.29444 0.31461 Eigenvalues --- 0.31746 0.32700 0.33456 0.34022 0.34095 Eigenvalues --- 0.34253 0.34269 0.34478 0.34718 0.34925 Eigenvalues --- 0.35418 0.36182 0.49453 0.50058 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.75785 -0.55221 -0.17065 0.11713 0.10419 A19 A33 D27 D12 D26 1 -0.08807 -0.07090 -0.05991 -0.05950 -0.05614 Angle between quadratic step and forces= 78.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009950 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00000 0.00000 0.00000 0.00000 2.05955 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R4 2.85256 0.00000 0.00000 0.00000 0.00000 2.85256 R5 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R6 2.93279 0.00000 0.00000 0.00000 0.00000 2.93280 R7 2.67403 0.00000 0.00000 0.00001 0.00001 2.67404 R8 2.50078 0.00000 0.00000 0.00000 0.00000 2.50078 R9 2.84972 0.00000 0.00000 0.00000 0.00000 2.84972 R10 2.58696 0.00000 0.00000 0.00000 0.00000 2.58695 R11 2.40600 0.00000 0.00000 0.00001 0.00001 2.40600 R12 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R13 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R14 2.88331 0.00000 0.00000 0.00000 0.00000 2.88331 R15 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R16 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R17 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R18 2.63540 0.00000 0.00000 -0.00001 -0.00001 2.63539 R19 1.83108 0.00000 0.00000 0.00001 0.00001 1.83108 R20 2.68069 0.00000 0.00000 0.00000 0.00000 2.68069 A1 1.88751 0.00000 0.00000 0.00000 0.00000 1.88751 A2 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A3 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A4 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A5 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A6 1.93798 0.00000 0.00000 0.00000 0.00000 1.93798 A7 1.93682 0.00000 0.00000 0.00001 0.00001 1.93682 A8 2.03771 0.00000 0.00000 0.00000 0.00000 2.03771 A9 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A10 1.83304 0.00000 0.00000 0.00001 0.00001 1.83304 A11 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A12 1.82640 0.00000 0.00000 -0.00001 -0.00001 1.82639 A13 1.50821 0.00000 0.00000 0.00000 0.00000 1.50820 A14 2.05128 0.00000 0.00000 0.00002 0.00002 2.05129 A15 2.06780 0.00000 0.00000 -0.00001 -0.00001 2.06780 A16 1.98737 0.00000 0.00000 0.00000 0.00000 1.98737 A17 1.94123 0.00000 0.00000 0.00000 0.00000 1.94123 A18 1.88338 0.00000 0.00000 0.00000 0.00000 1.88338 A19 2.34997 0.00000 0.00000 0.00000 0.00000 2.34997 A20 1.88626 0.00000 0.00000 -0.00001 -0.00001 1.88625 A21 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A22 1.97931 0.00000 0.00000 0.00001 0.00001 1.97932 A23 1.85955 0.00000 0.00000 0.00000 0.00000 1.85955 A24 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A25 1.92063 0.00000 0.00000 0.00000 0.00000 1.92063 A26 1.95488 0.00000 0.00000 0.00000 0.00000 1.95488 A27 1.92231 0.00000 0.00000 0.00000 0.00000 1.92230 A28 1.93510 0.00000 0.00000 0.00001 0.00001 1.93510 A29 1.88234 0.00000 0.00000 -0.00001 -0.00001 1.88233 A30 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A31 1.88874 0.00000 0.00000 0.00000 0.00000 1.88874 A32 1.82987 0.00000 0.00000 0.00000 0.00000 1.82987 A33 1.63389 0.00000 0.00000 0.00000 0.00000 1.63389 A34 1.96081 -0.00001 0.00000 0.00000 0.00000 1.96081 A35 1.81004 0.00000 0.00000 0.00001 0.00001 1.81004 D1 -1.04353 0.00000 0.00000 0.00003 0.00003 -1.04350 D2 1.05564 0.00000 0.00000 0.00005 0.00005 1.05569 D3 3.13204 0.00000 0.00000 0.00003 0.00003 3.13207 D4 1.02658 0.00000 0.00000 0.00003 0.00003 1.02661 D5 3.12575 0.00000 0.00000 0.00005 0.00005 3.12580 D6 -1.08104 0.00000 0.00000 0.00003 0.00003 -1.08100 D7 3.13849 0.00000 0.00000 0.00003 0.00003 3.13852 D8 -1.04552 0.00000 0.00000 0.00005 0.00005 -1.04548 D9 1.03088 0.00000 0.00000 0.00003 0.00003 1.03091 D10 2.62979 0.00000 0.00000 0.00002 0.00002 2.62981 D11 -1.64416 0.00000 0.00000 0.00002 0.00002 -1.64414 D12 0.67064 0.00000 0.00000 0.00002 0.00002 0.67066 D13 -1.49987 0.00000 0.00000 0.00003 0.00003 -1.49984 D14 0.50936 0.00000 0.00000 0.00003 0.00003 0.50939 D15 2.82416 0.00000 0.00000 0.00003 0.00003 2.82420 D16 0.50405 0.00000 0.00000 0.00003 0.00003 0.50407 D17 2.51328 0.00000 0.00000 0.00003 0.00003 2.51331 D18 -1.45510 0.00000 0.00000 0.00003 0.00003 -1.45507 D19 -2.93145 0.00000 0.00000 -0.00001 -0.00001 -2.93146 D20 1.22420 0.00000 0.00000 -0.00001 -0.00001 1.22419 D21 -0.72971 0.00000 0.00000 -0.00001 -0.00001 -0.72972 D22 -0.18198 0.00000 0.00000 -0.00005 -0.00005 -0.18203 D23 -2.25194 0.00000 0.00000 -0.00007 -0.00007 -2.25201 D24 1.89880 0.00000 0.00000 -0.00006 -0.00006 1.89873 D25 2.86990 0.00000 0.00000 0.00014 0.00014 2.87004 D26 0.85941 0.00000 0.00000 0.00015 0.00015 0.85956 D27 -1.28116 0.00000 0.00000 0.00014 0.00014 -1.28102 D28 -1.68838 0.00000 0.00000 0.00014 0.00014 -1.68824 D29 2.58432 0.00000 0.00000 0.00015 0.00015 2.58447 D30 0.44375 0.00000 0.00000 0.00014 0.00014 0.44389 D31 0.47563 0.00000 0.00000 0.00014 0.00014 0.47577 D32 -1.53485 0.00000 0.00000 0.00015 0.00015 -1.53470 D33 2.60776 0.00000 0.00000 0.00014 0.00014 2.60790 D34 0.76839 0.00000 0.00000 0.00000 0.00000 0.76839 D35 -0.93714 0.00000 0.00000 0.00001 0.00001 -0.93713 D36 -3.12874 0.00000 0.00000 0.00001 0.00001 -3.12873 D37 -0.23121 0.00000 0.00000 0.00005 0.00005 -0.23116 D38 1.02552 0.00000 0.00000 0.00009 0.00009 1.02561 D39 3.12035 0.00000 0.00000 0.00008 0.00008 3.12042 D40 -1.07282 0.00000 0.00000 0.00008 0.00008 -1.07274 D41 3.13937 0.00000 0.00000 0.00008 0.00008 3.13945 D42 -1.04899 0.00000 0.00000 0.00007 0.00007 -1.04892 D43 1.04103 0.00000 0.00000 0.00007 0.00007 1.04110 D44 -1.10078 0.00000 0.00000 0.00008 0.00008 -1.10070 D45 0.99405 0.00000 0.00000 0.00007 0.00007 0.99411 D46 3.08406 0.00000 0.00000 0.00007 0.00007 3.08413 D47 0.55270 0.00000 0.00000 -0.00001 -0.00001 0.55269 D48 0.90246 0.00000 0.00000 -0.00018 -0.00018 0.90228 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-5.628741D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0947 -DE/DX = 0.0 ! ! R6 R(5,7) 1.552 -DE/DX = 0.0 ! ! R7 R(5,16) 1.415 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3234 -DE/DX = 0.0 ! ! R9 R(7,9) 1.508 -DE/DX = 0.0 ! ! R10 R(7,19) 1.369 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2732 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5258 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0895 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3946 -DE/DX = 0.0 ! ! R19 R(18,20) 0.969 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4186 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.989 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4805 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2927 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8389 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0379 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9714 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.7523 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.9628 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.0252 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.0653 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.6448 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.4139 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.5296 -DE/DX = 0.0 ! ! A15 A(5,7,19) 118.4765 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.8681 -DE/DX = 0.0 ! ! A17 A(8,7,19) 111.2244 -DE/DX = 0.0 ! ! A18 A(9,7,19) 107.9097 -DE/DX = 0.0 ! ! A19 A(7,8,17) 134.6436 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.0745 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.5727 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.4062 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.5445 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.9476 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.0442 -DE/DX = 0.0 ! ! A26 A(9,12,13) 112.0067 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.14 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8728 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8502 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.6137 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.2167 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.8437 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.6151 -DE/DX = 0.0 ! ! A34 A(7,19,20) 112.3462 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.7075 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.7899 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.4836 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 179.4526 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.8187 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.0922 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -61.9389 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.8223 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9041 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 59.0648 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 150.6759 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -94.2032 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 38.425 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -85.9365 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 29.1843 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 161.8126 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 28.8797 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 144.0005 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -83.3713 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -167.96 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 70.1416 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -41.8093 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -10.4264 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -129.0265 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 108.7931 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 164.433 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 49.2408 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -73.4049 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -96.7373 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 148.0705 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 25.4248 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 27.2518 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -87.9404 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 149.4139 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 44.0253 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -53.6942 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -179.2639 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.2472 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 58.7581 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.7828 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.4681 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 179.8727 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -60.1026 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 59.6465 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -63.07 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 56.9547 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 176.7038 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 31.6675 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 2 hours 31 minutes 37.9 seconds. File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 08:08:47 2017.