Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496748/Gau-65087.inp" -scrdir="/scratch/9496748/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 65098. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r039-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ---- M039 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.08462 -1.37818 1.61242 6 2.11969 -0.29608 1.4515 1 1.40041 0.18364 2.12131 1 3.12158 0.05407 1.71596 6 1.82771 0.0372 -0.01367 6 0.48911 -0.5744 -0.49431 1 0.57618 -1.66306 -0.38739 1 0.3973 -0.3736 -1.57246 6 -0.78225 -0.08004 0.21284 1 -0.89975 1.00229 0.09557 1 -0.73349 -0.29203 1.28682 6 -2.0245 -0.75251 -0.3588 1 -2.1613 -0.54153 -1.42314 1 -2.02602 -1.8335 -0.18932 6 1.89052 1.55213 -0.25732 1 1.15309 2.09385 0.34344 1 1.70048 1.78827 -1.31202 1 2.88485 1.92709 0.00301 8 2.89081 -0.60691 -0.74797 1 2.80202 -0.38669 -1.68568 8 -3.23236 -0.29766 0.32847 8 -3.58615 0.91727 -0.06173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 estimate D2E/DX2 ! ! R2 R(2,3) 1.0937 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5307 estimate D2E/DX2 ! ! R5 R(5,6) 1.5482 estimate D2E/DX2 ! ! R6 R(5,15) 1.5357 estimate D2E/DX2 ! ! R7 R(5,19) 1.4437 estimate D2E/DX2 ! ! R8 R(6,7) 1.0974 estimate D2E/DX2 ! ! R9 R(6,8) 1.1005 estimate D2E/DX2 ! ! R10 R(6,9) 1.5365 estimate D2E/DX2 ! ! R11 R(9,10) 1.095 estimate D2E/DX2 ! ! R12 R(9,11) 1.0958 estimate D2E/DX2 ! ! R13 R(9,12) 1.5239 estimate D2E/DX2 ! ! R14 R(12,13) 1.0936 estimate D2E/DX2 ! ! R15 R(12,14) 1.0942 estimate D2E/DX2 ! ! R16 R(12,21) 1.4622 estimate D2E/DX2 ! ! R17 R(15,16) 1.0946 estimate D2E/DX2 ! ! R18 R(15,17) 1.0974 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 0.9673 estimate D2E/DX2 ! ! R21 R(21,22) 1.3242 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8153 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0762 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4792 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2961 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.4242 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6613 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.0903 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.0296 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.433 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.0742 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.6098 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.2272 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.0408 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7095 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.4517 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4443 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.8774 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8532 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.9484 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.61 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.0941 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.5158 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.9711 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5761 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4522 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.2714 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.0878 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.9468 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.1029 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.4952 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.9368 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9571 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7241 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.7179 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.1839 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.1989 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8988 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5671 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.4916 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.3119 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.7142 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.5978 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.5987 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 177.1963 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.5144 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -60.2891 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 57.3086 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -60.6213 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -174.7436 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 62.7253 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 173.7519 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 59.6296 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -62.9015 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 53.649 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -60.4733 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 176.9957 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.7437 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.8865 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.3747 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.4618 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.908 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.4198 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -175.3824 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.2478 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -55.264 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -176.2287 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 64.4894 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -57.3997 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.5532 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -59.6744 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 179.671 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -178.5806 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 62.1918 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.4628 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -62.3786 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 178.3938 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 57.7393 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -60.8669 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 63.7526 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 179.1065 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 61.0024 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -174.3781 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -59.0242 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 177.2854 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -58.0951 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 57.2588 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 76.0759 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -47.0799 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -163.2418 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.084619 -1.378176 1.612420 2 6 0 2.119685 -0.296078 1.451496 3 1 0 1.400407 0.183635 2.121307 4 1 0 3.121582 0.054071 1.715959 5 6 0 1.827711 0.037201 -0.013673 6 6 0 0.489107 -0.574398 -0.494309 7 1 0 0.576181 -1.663057 -0.387389 8 1 0 0.397295 -0.373600 -1.572464 9 6 0 -0.782253 -0.080039 0.212838 10 1 0 -0.899754 1.002286 0.095567 11 1 0 -0.733485 -0.292034 1.286824 12 6 0 -2.024504 -0.752509 -0.358799 13 1 0 -2.161303 -0.541533 -1.423144 14 1 0 -2.026021 -1.833498 -0.189323 15 6 0 1.890517 1.552134 -0.257318 16 1 0 1.153093 2.093853 0.343435 17 1 0 1.700484 1.788265 -1.312022 18 1 0 2.884851 1.927087 0.003009 19 8 0 2.890812 -0.606913 -0.747973 20 1 0 2.802023 -0.386693 -1.685682 21 8 0 -3.232359 -0.297663 0.328469 22 8 0 -3.586147 0.917267 -0.061734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094560 0.000000 3 H 1.779428 1.093678 0.000000 4 H 1.771255 1.093774 1.773002 0.000000 5 C 2.171053 1.530700 2.182240 2.160096 0.000000 6 C 2.762250 2.553900 2.871677 3.494307 1.548201 7 H 2.521067 2.762704 3.222294 3.721783 2.144031 8 H 3.741620 3.480944 3.867905 4.291663 2.155151 9 C 3.444263 3.162624 2.911320 4.185366 2.622397 10 H 4.107788 3.555461 3.172468 4.438009 2.895235 11 H 3.037668 2.857921 2.340111 3.894289 2.891265 12 C 4.600223 4.545305 4.330971 5.606906 3.947444 13 H 5.286064 5.162428 5.076887 6.173944 4.270102 14 H 4.511204 4.716230 4.598722 5.804380 4.287379 15 C 3.481424 2.527538 2.787625 2.766502 1.535685 16 H 3.812224 2.806042 2.621245 3.149521 2.193730 17 H 4.327386 3.486724 3.801662 3.767707 2.183603 18 H 3.762358 2.761531 3.119357 2.549201 2.165524 19 O 2.610795 2.351365 3.328519 2.561467 1.443698 20 H 3.517838 3.211804 4.096702 3.444931 1.981056 21 O 5.575508 5.468598 4.990835 6.513172 5.082667 22 O 6.342668 6.026491 5.492686 6.992777 5.485133 6 7 8 9 10 6 C 0.000000 7 H 1.097357 0.000000 8 H 1.100531 1.760427 0.000000 9 C 1.536491 2.170613 2.159818 0.000000 10 H 2.182389 3.084750 2.521453 1.094982 0.000000 11 H 2.178737 2.529411 3.075849 1.095795 1.766919 12 C 2.523554 2.755627 2.735263 1.523868 2.133264 13 H 2.808645 3.134394 2.568447 2.188879 2.506265 14 H 2.829173 2.615289 3.149102 2.187078 3.064525 15 C 2.557783 3.475896 2.769074 3.166818 2.865741 16 H 2.874414 3.870569 3.214067 2.913490 2.338191 17 H 2.778177 3.745748 2.537675 3.461176 3.059462 18 H 3.499192 4.286199 3.736738 4.185718 3.897058 19 O 2.415283 2.569626 2.636636 3.833035 4.203507 20 H 2.608483 2.875594 2.407427 4.067610 4.336504 21 O 3.821368 4.108738 4.098012 2.462468 2.680514 22 O 4.361179 4.908065 4.451567 2.988617 2.692337 11 12 13 14 15 11 H 0.000000 12 C 2.141691 0.000000 13 H 3.073246 1.093643 0.000000 14 H 2.495149 1.094195 1.791588 0.000000 15 C 3.559595 4.544124 4.707424 5.177489 0.000000 16 H 3.184590 4.323428 4.588168 5.080815 1.094604 17 H 4.123815 4.608655 4.511508 5.316433 1.097393 18 H 4.434528 5.604722 5.795832 6.188348 1.094102 19 O 4.168342 4.932848 5.097450 5.098220 2.429571 20 H 4.620018 5.018944 4.972676 5.257599 2.574901 21 O 2.676350 1.462237 2.067555 2.020433 5.478025 22 O 3.379156 2.305456 2.451880 3.164961 5.516807 16 17 18 19 20 16 H 0.000000 17 H 1.770186 0.000000 18 H 1.772762 1.775191 0.000000 19 O 3.391899 2.733479 2.642946 0.000000 20 H 3.604080 2.466466 2.865679 0.967305 0.000000 21 O 4.995174 5.601361 6.517338 6.224756 6.362271 22 O 4.899889 5.501847 6.549637 6.689174 6.719095 21 22 21 O 0.000000 22 O 1.324190 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.084619 -1.378176 1.612420 2 6 0 2.119685 -0.296078 1.451496 3 1 0 1.400407 0.183635 2.121307 4 1 0 3.121582 0.054071 1.715959 5 6 0 1.827711 0.037201 -0.013673 6 6 0 0.489107 -0.574398 -0.494309 7 1 0 0.576181 -1.663057 -0.387389 8 1 0 0.397295 -0.373600 -1.572464 9 6 0 -0.782253 -0.080039 0.212838 10 1 0 -0.899754 1.002286 0.095567 11 1 0 -0.733485 -0.292034 1.286824 12 6 0 -2.024504 -0.752509 -0.358799 13 1 0 -2.161303 -0.541533 -1.423144 14 1 0 -2.026021 -1.833498 -0.189323 15 6 0 1.890517 1.552134 -0.257318 16 1 0 1.153093 2.093853 0.343435 17 1 0 1.700484 1.788265 -1.312022 18 1 0 2.884851 1.927087 0.003009 19 8 0 2.890812 -0.606913 -0.747973 20 1 0 2.802023 -0.386693 -1.685682 21 8 0 -3.232359 -0.297663 0.328469 22 8 0 -3.586147 0.917267 -0.061734 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4707914 0.6218956 0.6072303 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.6595801135 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 475.6450532219 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.044093180 A.U. after 18 cycles NFock= 18 Conv=0.91D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37507 -19.32670 -19.25587 -10.35860 -10.35809 Alpha occ. eigenvalues -- -10.30555 -10.30038 -10.28462 -10.27974 -1.29444 Alpha occ. eigenvalues -- -1.12728 -0.98932 -0.91580 -0.86436 -0.79803 Alpha occ. eigenvalues -- -0.78369 -0.72049 -0.66609 -0.61568 -0.60929 Alpha occ. eigenvalues -- -0.59665 -0.57836 -0.56144 -0.54098 -0.53446 Alpha occ. eigenvalues -- -0.49471 -0.48894 -0.47970 -0.47192 -0.46297 Alpha occ. eigenvalues -- -0.44581 -0.43730 -0.43311 -0.40979 -0.37795 Alpha occ. eigenvalues -- -0.37336 -0.35968 Alpha virt. eigenvalues -- 0.02638 0.03455 0.03503 0.04381 0.05008 Alpha virt. eigenvalues -- 0.05185 0.05561 0.05861 0.06653 0.07271 Alpha virt. eigenvalues -- 0.07918 0.08120 0.09324 0.09799 0.10465 Alpha virt. eigenvalues -- 0.10743 0.11289 0.11692 0.11959 0.12153 Alpha virt. eigenvalues -- 0.12650 0.13133 0.13294 0.13684 0.14511 Alpha virt. eigenvalues -- 0.14562 0.14962 0.15375 0.15652 0.16317 Alpha virt. eigenvalues -- 0.17208 0.17342 0.17997 0.18157 0.18904 Alpha virt. eigenvalues -- 0.19005 0.19603 0.20396 0.20605 0.21401 Alpha virt. eigenvalues -- 0.22126 0.22292 0.22621 0.23255 0.23521 Alpha virt. eigenvalues -- 0.24575 0.24936 0.25295 0.25529 0.25808 Alpha virt. eigenvalues -- 0.26082 0.26780 0.27456 0.27940 0.28326 Alpha virt. eigenvalues -- 0.28840 0.29026 0.29820 0.30325 0.30677 Alpha virt. eigenvalues -- 0.30872 0.31150 0.32016 0.32363 0.32567 Alpha virt. eigenvalues -- 0.32960 0.33920 0.34267 0.35095 0.35542 Alpha virt. eigenvalues -- 0.35876 0.36142 0.36277 0.36614 0.37398 Alpha virt. eigenvalues -- 0.37677 0.37868 0.38167 0.38597 0.38964 Alpha virt. eigenvalues -- 0.39051 0.40087 0.40509 0.40766 0.40925 Alpha virt. eigenvalues -- 0.41729 0.42236 0.42358 0.43211 0.43886 Alpha virt. eigenvalues -- 0.43987 0.44527 0.44936 0.45766 0.46133 Alpha virt. eigenvalues -- 0.46472 0.47580 0.48318 0.48747 0.48958 Alpha virt. eigenvalues -- 0.49282 0.49727 0.49790 0.50247 0.50882 Alpha virt. eigenvalues -- 0.50983 0.52061 0.52282 0.52520 0.53377 Alpha virt. eigenvalues -- 0.54041 0.54582 0.54765 0.55356 0.55686 Alpha virt. eigenvalues -- 0.56170 0.57116 0.57729 0.58152 0.58845 Alpha virt. eigenvalues -- 0.59077 0.59573 0.60375 0.60643 0.61811 Alpha virt. eigenvalues -- 0.62047 0.62404 0.63224 0.63706 0.64172 Alpha virt. eigenvalues -- 0.65021 0.66306 0.66682 0.67204 0.67928 Alpha virt. eigenvalues -- 0.68753 0.69051 0.69366 0.70312 0.71192 Alpha virt. eigenvalues -- 0.71597 0.72079 0.72436 0.72880 0.74736 Alpha virt. eigenvalues -- 0.75390 0.76169 0.76509 0.76994 0.77652 Alpha virt. eigenvalues -- 0.78003 0.78831 0.78883 0.79690 0.80066 Alpha virt. eigenvalues -- 0.80561 0.81533 0.82109 0.82785 0.83374 Alpha virt. eigenvalues -- 0.83804 0.84247 0.85436 0.85497 0.86216 Alpha virt. eigenvalues -- 0.86365 0.87273 0.87613 0.88135 0.88679 Alpha virt. eigenvalues -- 0.89193 0.89526 0.89696 0.91124 0.91855 Alpha virt. eigenvalues -- 0.92290 0.93192 0.93691 0.93924 0.94083 Alpha virt. eigenvalues -- 0.94864 0.95019 0.95448 0.96449 0.96850 Alpha virt. eigenvalues -- 0.97676 0.98574 0.99270 0.99544 1.00268 Alpha virt. eigenvalues -- 1.01246 1.02144 1.02866 1.03381 1.03835 Alpha virt. eigenvalues -- 1.04228 1.04735 1.05534 1.05868 1.06349 Alpha virt. eigenvalues -- 1.06442 1.07771 1.08106 1.08280 1.09309 Alpha virt. eigenvalues -- 1.10052 1.10872 1.10989 1.12039 1.12824 Alpha virt. eigenvalues -- 1.13233 1.13419 1.13681 1.15056 1.16061 Alpha virt. eigenvalues -- 1.16621 1.16935 1.17739 1.17977 1.18863 Alpha virt. eigenvalues -- 1.20156 1.20233 1.20877 1.21564 1.22054 Alpha virt. eigenvalues -- 1.22973 1.23229 1.24501 1.24862 1.26263 Alpha virt. eigenvalues -- 1.26978 1.28374 1.28464 1.29359 1.30176 Alpha virt. eigenvalues -- 1.31172 1.31611 1.32539 1.33360 1.34332 Alpha virt. eigenvalues -- 1.34744 1.35957 1.37539 1.37869 1.38211 Alpha virt. eigenvalues -- 1.39204 1.39537 1.39912 1.41589 1.42081 Alpha virt. eigenvalues -- 1.42504 1.42616 1.43183 1.44122 1.45252 Alpha virt. eigenvalues -- 1.45334 1.46338 1.46512 1.47674 1.48515 Alpha virt. eigenvalues -- 1.49537 1.49985 1.50659 1.51216 1.52467 Alpha virt. eigenvalues -- 1.53305 1.53984 1.54168 1.55715 1.56271 Alpha virt. eigenvalues -- 1.57420 1.57954 1.58938 1.59101 1.59998 Alpha virt. eigenvalues -- 1.60438 1.61208 1.61911 1.62101 1.62514 Alpha virt. eigenvalues -- 1.63096 1.63144 1.64020 1.64606 1.65533 Alpha virt. eigenvalues -- 1.65831 1.66407 1.67261 1.68026 1.68475 Alpha virt. eigenvalues -- 1.69072 1.69990 1.70182 1.70694 1.71393 Alpha virt. eigenvalues -- 1.72048 1.72866 1.73117 1.74328 1.74798 Alpha virt. eigenvalues -- 1.76345 1.76802 1.78036 1.78541 1.79841 Alpha virt. eigenvalues -- 1.80536 1.81418 1.81598 1.82008 1.83119 Alpha virt. eigenvalues -- 1.84532 1.84809 1.85874 1.87236 1.87686 Alpha virt. eigenvalues -- 1.88831 1.89264 1.90861 1.91066 1.91447 Alpha virt. eigenvalues -- 1.92795 1.94020 1.94210 1.95326 1.95712 Alpha virt. eigenvalues -- 1.97114 1.98193 1.99025 1.99284 2.00105 Alpha virt. eigenvalues -- 2.00402 2.01217 2.01893 2.03998 2.04953 Alpha virt. eigenvalues -- 2.05089 2.05726 2.06348 2.07955 2.08129 Alpha virt. eigenvalues -- 2.09429 2.10301 2.12152 2.12205 2.13192 Alpha virt. eigenvalues -- 2.14756 2.15688 2.16089 2.16825 2.17413 Alpha virt. eigenvalues -- 2.18616 2.19769 2.20258 2.21197 2.21938 Alpha virt. eigenvalues -- 2.23026 2.24177 2.24508 2.25364 2.26568 Alpha virt. eigenvalues -- 2.27496 2.29397 2.30377 2.31869 2.33404 Alpha virt. eigenvalues -- 2.33873 2.34974 2.36342 2.36846 2.37721 Alpha virt. eigenvalues -- 2.38176 2.39116 2.41189 2.42242 2.43594 Alpha virt. eigenvalues -- 2.45904 2.47167 2.48219 2.48388 2.50089 Alpha virt. eigenvalues -- 2.51493 2.53170 2.55749 2.56099 2.57969 Alpha virt. eigenvalues -- 2.61506 2.62717 2.64506 2.66001 2.67687 Alpha virt. eigenvalues -- 2.68503 2.72640 2.73323 2.74951 2.75950 Alpha virt. eigenvalues -- 2.78224 2.79648 2.82495 2.86124 2.86562 Alpha virt. eigenvalues -- 2.89771 2.90222 2.90559 2.92423 2.95523 Alpha virt. eigenvalues -- 2.96934 3.00482 3.00667 3.02013 3.03679 Alpha virt. eigenvalues -- 3.06979 3.08911 3.09663 3.13694 3.15267 Alpha virt. eigenvalues -- 3.21050 3.21629 3.24391 3.26303 3.27250 Alpha virt. eigenvalues -- 3.29166 3.30232 3.31239 3.32451 3.33690 Alpha virt. eigenvalues -- 3.35331 3.36868 3.37849 3.39316 3.41346 Alpha virt. eigenvalues -- 3.42202 3.42948 3.44362 3.45769 3.48216 Alpha virt. eigenvalues -- 3.49590 3.49882 3.50683 3.51599 3.52293 Alpha virt. eigenvalues -- 3.53211 3.54386 3.55252 3.57046 3.57813 Alpha virt. eigenvalues -- 3.58242 3.59353 3.60715 3.61178 3.61665 Alpha virt. eigenvalues -- 3.64436 3.65875 3.66741 3.67034 3.67414 Alpha virt. eigenvalues -- 3.68181 3.70697 3.71265 3.71949 3.73096 Alpha virt. eigenvalues -- 3.73620 3.75719 3.76277 3.76902 3.78128 Alpha virt. eigenvalues -- 3.79129 3.81151 3.82071 3.82243 3.83829 Alpha virt. eigenvalues -- 3.84976 3.85722 3.86851 3.87493 3.89211 Alpha virt. eigenvalues -- 3.89563 3.90552 3.90824 3.91925 3.93219 Alpha virt. eigenvalues -- 3.94809 3.95554 3.97653 4.00016 4.01370 Alpha virt. eigenvalues -- 4.02798 4.03832 4.05194 4.05654 4.05848 Alpha virt. eigenvalues -- 4.06971 4.09249 4.09606 4.10538 4.11876 Alpha virt. eigenvalues -- 4.13718 4.15198 4.15515 4.16725 4.18140 Alpha virt. eigenvalues -- 4.19573 4.20558 4.22364 4.24218 4.25605 Alpha virt. eigenvalues -- 4.25872 4.26303 4.28976 4.29532 4.31478 Alpha virt. eigenvalues -- 4.32677 4.34968 4.35793 4.37113 4.38273 Alpha virt. eigenvalues -- 4.38554 4.41104 4.44236 4.44840 4.45492 Alpha virt. eigenvalues -- 4.47073 4.47645 4.49396 4.50085 4.51076 Alpha virt. eigenvalues -- 4.53133 4.53336 4.55695 4.57642 4.58648 Alpha virt. eigenvalues -- 4.60446 4.60813 4.63264 4.64189 4.64803 Alpha virt. eigenvalues -- 4.65818 4.66165 4.67130 4.68020 4.70481 Alpha virt. eigenvalues -- 4.71311 4.72424 4.74261 4.75710 4.77627 Alpha virt. eigenvalues -- 4.81141 4.81264 4.82594 4.85422 4.85704 Alpha virt. eigenvalues -- 4.86820 4.88541 4.90705 4.91803 4.92463 Alpha virt. eigenvalues -- 4.94137 4.95405 4.97023 4.99477 5.00627 Alpha virt. eigenvalues -- 5.01668 5.03116 5.04759 5.05861 5.07397 Alpha virt. eigenvalues -- 5.08992 5.11457 5.12129 5.13182 5.14421 Alpha virt. eigenvalues -- 5.14725 5.15850 5.17485 5.18486 5.21383 Alpha virt. eigenvalues -- 5.22961 5.25869 5.26935 5.27219 5.28570 Alpha virt. eigenvalues -- 5.30254 5.31404 5.33408 5.34054 5.34256 Alpha virt. eigenvalues -- 5.37870 5.39335 5.41109 5.42265 5.42746 Alpha virt. eigenvalues -- 5.44483 5.45207 5.47346 5.49971 5.50905 Alpha virt. eigenvalues -- 5.52868 5.54839 5.59413 5.59966 5.61439 Alpha virt. eigenvalues -- 5.62706 5.64521 5.67558 5.72678 5.75639 Alpha virt. eigenvalues -- 5.79687 5.81630 5.84727 5.86566 5.87024 Alpha virt. eigenvalues -- 5.88612 5.89547 5.90530 5.94024 5.94649 Alpha virt. eigenvalues -- 5.95448 5.99145 6.03395 6.05455 6.08261 Alpha virt. eigenvalues -- 6.09380 6.13541 6.16345 6.19325 6.20690 Alpha virt. eigenvalues -- 6.24485 6.29592 6.36549 6.42344 6.44611 Alpha virt. eigenvalues -- 6.46079 6.48471 6.55771 6.58757 6.59573 Alpha virt. eigenvalues -- 6.62361 6.64561 6.65206 6.66015 6.67096 Alpha virt. eigenvalues -- 6.67944 6.71324 6.73709 6.76242 6.77865 Alpha virt. eigenvalues -- 6.78031 6.85661 6.89608 6.93919 7.03236 Alpha virt. eigenvalues -- 7.03850 7.06126 7.12429 7.15063 7.18123 Alpha virt. eigenvalues -- 7.20109 7.23716 7.29559 7.33752 7.40436 Alpha virt. eigenvalues -- 7.53046 7.63086 7.73307 7.86746 7.93343 Alpha virt. eigenvalues -- 8.22432 8.28678 13.05824 14.48947 16.29598 Alpha virt. eigenvalues -- 17.16383 17.30222 17.47243 17.87738 18.19782 Alpha virt. eigenvalues -- 19.30836 Beta occ. eigenvalues -- -19.36638 -19.30967 -19.25586 -10.35893 -10.35808 Beta occ. eigenvalues -- -10.30527 -10.30039 -10.28462 -10.27974 -1.26594 Beta occ. eigenvalues -- -1.12726 -0.95972 -0.91098 -0.85890 -0.79803 Beta occ. eigenvalues -- -0.77766 -0.71550 -0.66541 -0.60591 -0.60295 Beta occ. eigenvalues -- -0.58213 -0.55879 -0.54703 -0.54005 -0.52157 Beta occ. eigenvalues -- -0.49168 -0.48288 -0.47188 -0.46285 -0.45151 Beta occ. eigenvalues -- -0.44132 -0.43669 -0.43214 -0.40829 -0.36755 Beta occ. eigenvalues -- -0.35269 Beta virt. eigenvalues -- -0.03732 0.02657 0.03486 0.03501 0.04411 Beta virt. eigenvalues -- 0.05019 0.05242 0.05579 0.05873 0.06729 Beta virt. eigenvalues -- 0.07318 0.07948 0.08139 0.09363 0.09839 Beta virt. eigenvalues -- 0.10481 0.10811 0.11307 0.11717 0.12002 Beta virt. eigenvalues -- 0.12223 0.12661 0.13249 0.13349 0.13730 Beta virt. eigenvalues -- 0.14522 0.14619 0.14982 0.15601 0.15685 Beta virt. eigenvalues -- 0.16458 0.17208 0.17444 0.18068 0.18210 Beta virt. eigenvalues -- 0.18948 0.19024 0.19702 0.20472 0.20705 Beta virt. eigenvalues -- 0.21765 0.22126 0.22340 0.22951 0.23263 Beta virt. eigenvalues -- 0.23603 0.24740 0.25020 0.25403 0.25781 Beta virt. eigenvalues -- 0.25883 0.26350 0.26866 0.27465 0.28062 Beta virt. eigenvalues -- 0.28352 0.28977 0.29069 0.29871 0.30323 Beta virt. eigenvalues -- 0.30677 0.30930 0.31248 0.32156 0.32382 Beta virt. eigenvalues -- 0.32602 0.32984 0.33934 0.34280 0.35105 Beta virt. eigenvalues -- 0.35590 0.35904 0.36156 0.36298 0.36700 Beta virt. eigenvalues -- 0.37433 0.37692 0.37901 0.38175 0.38613 Beta virt. eigenvalues -- 0.39009 0.39070 0.40107 0.40529 0.40773 Beta virt. eigenvalues -- 0.40932 0.41749 0.42244 0.42380 0.43237 Beta virt. eigenvalues -- 0.43908 0.44017 0.44627 0.44980 0.45774 Beta virt. eigenvalues -- 0.46145 0.46510 0.47580 0.48355 0.48791 Beta virt. eigenvalues -- 0.48989 0.49285 0.49727 0.49858 0.50279 Beta virt. eigenvalues -- 0.50903 0.51010 0.52063 0.52281 0.52543 Beta virt. eigenvalues -- 0.53394 0.54061 0.54585 0.54775 0.55400 Beta virt. eigenvalues -- 0.55704 0.56208 0.57161 0.57746 0.58176 Beta virt. eigenvalues -- 0.58887 0.59082 0.59678 0.60377 0.60679 Beta virt. eigenvalues -- 0.61946 0.62129 0.62459 0.63249 0.63759 Beta virt. eigenvalues -- 0.64212 0.65051 0.66377 0.66726 0.67225 Beta virt. eigenvalues -- 0.67950 0.68774 0.69107 0.69433 0.70346 Beta virt. eigenvalues -- 0.71226 0.71624 0.72091 0.72486 0.72927 Beta virt. eigenvalues -- 0.74862 0.75528 0.76226 0.76687 0.77060 Beta virt. eigenvalues -- 0.77802 0.78052 0.78897 0.78961 0.79862 Beta virt. eigenvalues -- 0.80114 0.80633 0.81630 0.82396 0.82920 Beta virt. eigenvalues -- 0.83402 0.83873 0.84338 0.85579 0.85607 Beta virt. eigenvalues -- 0.86258 0.86445 0.87351 0.87837 0.88242 Beta virt. eigenvalues -- 0.88730 0.89211 0.89600 0.89791 0.91193 Beta virt. eigenvalues -- 0.92063 0.92392 0.93210 0.93757 0.93950 Beta virt. eigenvalues -- 0.94163 0.94900 0.95074 0.95480 0.96577 Beta virt. eigenvalues -- 0.97067 0.97723 0.98634 0.99309 0.99590 Beta virt. eigenvalues -- 1.00339 1.01315 1.02217 1.02985 1.03437 Beta virt. eigenvalues -- 1.03877 1.04327 1.04755 1.05671 1.05917 Beta virt. eigenvalues -- 1.06404 1.06518 1.07918 1.08173 1.08372 Beta virt. eigenvalues -- 1.09315 1.10266 1.10906 1.11029 1.12122 Beta virt. eigenvalues -- 1.12859 1.13283 1.13480 1.13730 1.15072 Beta virt. eigenvalues -- 1.16110 1.16631 1.16984 1.17751 1.17982 Beta virt. eigenvalues -- 1.18965 1.20249 1.20325 1.20921 1.21613 Beta virt. eigenvalues -- 1.22111 1.23024 1.23270 1.24571 1.24922 Beta virt. eigenvalues -- 1.26300 1.27054 1.28395 1.28635 1.29463 Beta virt. eigenvalues -- 1.30195 1.31194 1.31660 1.32591 1.33378 Beta virt. eigenvalues -- 1.34379 1.34838 1.36076 1.37666 1.37976 Beta virt. eigenvalues -- 1.38296 1.39249 1.39596 1.39959 1.41593 Beta virt. eigenvalues -- 1.42176 1.42571 1.42632 1.43304 1.44157 Beta virt. eigenvalues -- 1.45291 1.45418 1.46399 1.46551 1.47735 Beta virt. eigenvalues -- 1.48598 1.49575 1.50028 1.50775 1.51261 Beta virt. eigenvalues -- 1.52560 1.53315 1.54040 1.54198 1.55736 Beta virt. eigenvalues -- 1.56332 1.57500 1.58045 1.58970 1.59140 Beta virt. eigenvalues -- 1.60093 1.60494 1.61230 1.61938 1.62146 Beta virt. eigenvalues -- 1.62585 1.63155 1.63181 1.64069 1.64654 Beta virt. eigenvalues -- 1.65592 1.65855 1.66436 1.67333 1.68122 Beta virt. eigenvalues -- 1.68530 1.69110 1.70046 1.70271 1.70768 Beta virt. eigenvalues -- 1.71428 1.72084 1.72910 1.73150 1.74409 Beta virt. eigenvalues -- 1.74850 1.76401 1.76874 1.78102 1.78679 Beta virt. eigenvalues -- 1.79906 1.80654 1.81487 1.81663 1.82076 Beta virt. eigenvalues -- 1.83170 1.84579 1.84883 1.85962 1.87351 Beta virt. eigenvalues -- 1.87712 1.88884 1.89546 1.90947 1.91266 Beta virt. eigenvalues -- 1.91519 1.92874 1.94141 1.94306 1.95389 Beta virt. eigenvalues -- 1.95810 1.97241 1.98360 1.99167 1.99536 Beta virt. eigenvalues -- 2.00245 2.00530 2.01309 2.02015 2.04273 Beta virt. eigenvalues -- 2.05022 2.05280 2.05841 2.06543 2.08366 Beta virt. eigenvalues -- 2.08981 2.09500 2.10890 2.12357 2.12835 Beta virt. eigenvalues -- 2.13516 2.15207 2.15827 2.16330 2.17173 Beta virt. eigenvalues -- 2.17711 2.18918 2.19949 2.20602 2.21375 Beta virt. eigenvalues -- 2.22209 2.23630 2.24530 2.24643 2.25819 Beta virt. eigenvalues -- 2.26806 2.27860 2.30064 2.30680 2.32064 Beta virt. eigenvalues -- 2.33607 2.34049 2.35012 2.36442 2.36972 Beta virt. eigenvalues -- 2.38018 2.38380 2.39704 2.41259 2.42426 Beta virt. eigenvalues -- 2.43861 2.46125 2.47334 2.48296 2.48580 Beta virt. eigenvalues -- 2.50369 2.51853 2.53504 2.55923 2.56306 Beta virt. eigenvalues -- 2.58199 2.61663 2.62805 2.64720 2.66337 Beta virt. eigenvalues -- 2.67739 2.68640 2.73100 2.73581 2.75166 Beta virt. eigenvalues -- 2.76161 2.78354 2.79856 2.82769 2.86291 Beta virt. eigenvalues -- 2.86677 2.90024 2.90431 2.90747 2.93118 Beta virt. eigenvalues -- 2.95896 2.97233 3.00709 3.00839 3.02234 Beta virt. eigenvalues -- 3.03909 3.07086 3.08965 3.09987 3.14271 Beta virt. eigenvalues -- 3.15434 3.21247 3.21829 3.25166 3.26481 Beta virt. eigenvalues -- 3.27389 3.29411 3.30665 3.31267 3.32565 Beta virt. eigenvalues -- 3.33763 3.35584 3.36937 3.37936 3.39418 Beta virt. eigenvalues -- 3.41450 3.42240 3.43178 3.44411 3.45862 Beta virt. eigenvalues -- 3.48281 3.49645 3.49910 3.50724 3.51640 Beta virt. eigenvalues -- 3.52328 3.53255 3.54491 3.55271 3.57075 Beta virt. eigenvalues -- 3.57835 3.58284 3.59372 3.60734 3.61239 Beta virt. eigenvalues -- 3.61699 3.64460 3.65889 3.66768 3.67100 Beta virt. eigenvalues -- 3.67443 3.68239 3.70709 3.71285 3.71992 Beta virt. eigenvalues -- 3.73169 3.73640 3.75754 3.76297 3.76944 Beta virt. eigenvalues -- 3.78163 3.79157 3.81203 3.82098 3.82279 Beta virt. eigenvalues -- 3.83879 3.85076 3.85732 3.86945 3.87580 Beta virt. eigenvalues -- 3.89242 3.89599 3.90570 3.90837 3.91967 Beta virt. eigenvalues -- 3.93305 3.94893 3.95588 3.97711 4.00055 Beta virt. eigenvalues -- 4.01395 4.02820 4.03929 4.05243 4.05732 Beta virt. eigenvalues -- 4.05990 4.07012 4.09374 4.09639 4.10639 Beta virt. eigenvalues -- 4.11997 4.13781 4.15229 4.15782 4.16800 Beta virt. eigenvalues -- 4.18364 4.19795 4.20665 4.22497 4.24472 Beta virt. eigenvalues -- 4.25684 4.25989 4.26662 4.29396 4.29744 Beta virt. eigenvalues -- 4.31741 4.34234 4.35516 4.36175 4.37925 Beta virt. eigenvalues -- 4.38362 4.38723 4.41349 4.44327 4.45091 Beta virt. eigenvalues -- 4.45579 4.47307 4.47727 4.49522 4.50258 Beta virt. eigenvalues -- 4.51294 4.53173 4.53526 4.55803 4.57741 Beta virt. eigenvalues -- 4.58694 4.60522 4.61458 4.63542 4.64285 Beta virt. eigenvalues -- 4.64969 4.65995 4.66245 4.67464 4.68250 Beta virt. eigenvalues -- 4.70609 4.71373 4.72649 4.74332 4.76008 Beta virt. eigenvalues -- 4.77823 4.81319 4.81365 4.82687 4.85452 Beta virt. eigenvalues -- 4.85813 4.86831 4.88590 4.90826 4.91844 Beta virt. eigenvalues -- 4.92498 4.94188 4.95497 4.97165 4.99528 Beta virt. eigenvalues -- 5.00698 5.01701 5.03132 5.04795 5.06062 Beta virt. eigenvalues -- 5.07454 5.09127 5.11503 5.12159 5.13231 Beta virt. eigenvalues -- 5.14466 5.14766 5.15896 5.17543 5.18499 Beta virt. eigenvalues -- 5.21399 5.22996 5.25919 5.26957 5.27249 Beta virt. eigenvalues -- 5.28607 5.30265 5.31435 5.33427 5.34075 Beta virt. eigenvalues -- 5.34278 5.37900 5.39364 5.41131 5.42340 Beta virt. eigenvalues -- 5.42774 5.44519 5.45236 5.47430 5.49996 Beta virt. eigenvalues -- 5.50940 5.53125 5.54910 5.59443 5.59991 Beta virt. eigenvalues -- 5.61487 5.62791 5.64904 5.67713 5.72828 Beta virt. eigenvalues -- 5.75727 5.79716 5.81659 5.85144 5.86871 Beta virt. eigenvalues -- 5.88349 5.88996 5.89965 5.91013 5.94328 Beta virt. eigenvalues -- 5.94730 5.95806 5.99205 6.04235 6.05505 Beta virt. eigenvalues -- 6.08486 6.09640 6.13622 6.17821 6.22542 Beta virt. eigenvalues -- 6.23232 6.27770 6.30219 6.36889 6.44417 Beta virt. eigenvalues -- 6.46065 6.46848 6.49819 6.57800 6.58804 Beta virt. eigenvalues -- 6.60929 6.62708 6.65123 6.65480 6.66737 Beta virt. eigenvalues -- 6.67325 6.68754 6.71479 6.77860 6.78029 Beta virt. eigenvalues -- 6.79951 6.81849 6.87172 6.93433 6.96662 Beta virt. eigenvalues -- 7.03250 7.03878 7.10400 7.14221 7.15081 Beta virt. eigenvalues -- 7.19260 7.23035 7.23759 7.30996 7.33780 Beta virt. eigenvalues -- 7.43481 7.53124 7.63102 7.74303 7.88022 Beta virt. eigenvalues -- 7.93348 8.23418 8.28693 13.08808 14.50356 Beta virt. eigenvalues -- 16.29601 17.16380 17.30234 17.47253 17.87741 Beta virt. eigenvalues -- 18.19786 19.30838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388467 0.446391 0.002479 -0.000579 -0.053231 -0.041157 2 C 0.446391 6.641459 0.377266 0.474969 -0.536687 -0.099202 3 H 0.002479 0.377266 0.390510 -0.013718 -0.084434 -0.000004 4 H -0.000579 0.474969 -0.013718 0.410711 -0.064169 0.008769 5 C -0.053231 -0.536687 -0.084434 -0.064169 5.778654 -0.003780 6 C -0.041157 -0.099202 -0.000004 0.008769 -0.003780 6.043361 7 H -0.026367 -0.049296 0.002670 -0.002561 -0.144819 0.446542 8 H 0.001333 0.004866 0.000251 0.000213 -0.182063 0.440341 9 C 0.009988 0.004050 -0.001355 0.003071 0.112126 -0.046873 10 H 0.001293 0.002724 -0.004599 0.000369 -0.012060 0.015359 11 H -0.000350 -0.027047 -0.038072 0.002935 0.036872 0.000607 12 C 0.002772 0.001947 0.005891 -0.002304 0.001153 -0.023475 13 H -0.000053 -0.003820 -0.000619 -0.000092 0.011777 -0.005524 14 H 0.000804 0.003096 -0.000718 0.000006 0.001399 -0.028094 15 C 0.015766 0.010062 -0.028470 -0.020781 -0.126295 -0.074115 16 H -0.002057 -0.015435 0.008541 -0.004296 0.019788 -0.023671 17 H 0.002160 0.014323 -0.001967 0.000197 -0.070388 -0.026967 18 H -0.000463 -0.019898 -0.002878 -0.007479 -0.071146 -0.002010 19 O 0.024111 0.045121 0.009318 0.015593 -0.641706 0.118335 20 H -0.006769 -0.040672 -0.000303 -0.003154 0.034559 0.001477 21 O 0.000098 0.002409 0.000574 0.000094 -0.005132 0.001310 22 O 0.000222 0.001679 0.000477 0.000022 -0.001834 -0.019637 7 8 9 10 11 12 1 H -0.026367 0.001333 0.009988 0.001293 -0.000350 0.002772 2 C -0.049296 0.004866 0.004050 0.002724 -0.027047 0.001947 3 H 0.002670 0.000251 -0.001355 -0.004599 -0.038072 0.005891 4 H -0.002561 0.000213 0.003071 0.000369 0.002935 -0.002304 5 C -0.144819 -0.182063 0.112126 -0.012060 0.036872 0.001153 6 C 0.446542 0.440341 -0.046873 0.015359 0.000607 -0.023475 7 H 0.575206 0.015448 -0.062006 -0.002269 -0.013882 -0.028466 8 H 0.015448 0.620678 -0.098970 0.001856 0.031487 -0.059663 9 C -0.062006 -0.098970 5.860261 0.364300 0.294975 -0.190386 10 H -0.002269 0.001856 0.364300 0.481505 0.034225 -0.050079 11 H -0.013882 0.031487 0.294975 0.034225 0.604931 -0.061884 12 C -0.028466 -0.059663 -0.190386 -0.050079 -0.061884 6.068444 13 H -0.005165 -0.011624 -0.011003 -0.031141 0.005641 0.364325 14 H -0.024333 -0.004550 0.010848 0.012733 -0.010394 0.349939 15 C -0.003115 -0.037814 -0.022786 -0.011794 0.000105 -0.007276 16 H 0.005920 0.008448 -0.010863 -0.017914 0.001221 -0.000873 17 H -0.001745 -0.029222 0.008311 -0.000200 0.000017 0.002896 18 H -0.000457 -0.006117 0.006350 0.002778 -0.001205 0.000145 19 O 0.028168 0.055340 -0.013462 -0.000447 -0.001412 -0.003526 20 H 0.014940 -0.021448 -0.001732 0.000511 0.000400 -0.000518 21 O 0.004946 0.001432 0.078204 -0.004215 -0.026693 -0.078352 22 O -0.003445 0.001350 0.040461 -0.029650 -0.019475 -0.048138 13 14 15 16 17 18 1 H -0.000053 0.000804 0.015766 -0.002057 0.002160 -0.000463 2 C -0.003820 0.003096 0.010062 -0.015435 0.014323 -0.019898 3 H -0.000619 -0.000718 -0.028470 0.008541 -0.001967 -0.002878 4 H -0.000092 0.000006 -0.020781 -0.004296 0.000197 -0.007479 5 C 0.011777 0.001399 -0.126295 0.019788 -0.070388 -0.071146 6 C -0.005524 -0.028094 -0.074115 -0.023671 -0.026967 -0.002010 7 H -0.005165 -0.024333 -0.003115 0.005920 -0.001745 -0.000457 8 H -0.011624 -0.004550 -0.037814 0.008448 -0.029222 -0.006117 9 C -0.011003 0.010848 -0.022786 -0.010863 0.008311 0.006350 10 H -0.031141 0.012733 -0.011794 -0.017914 -0.000200 0.002778 11 H 0.005641 -0.010394 0.000105 0.001221 0.000017 -0.001205 12 C 0.364325 0.349939 -0.007276 -0.000873 0.002896 0.000145 13 H 0.457587 -0.052231 0.004803 0.000014 0.000988 0.000139 14 H -0.052231 0.466471 -0.000141 -0.000431 0.000122 -0.000026 15 C 0.004803 -0.000141 6.421693 0.338112 0.416238 0.473025 16 H 0.000014 -0.000431 0.338112 0.366840 -0.001216 -0.022768 17 H 0.000988 0.000122 0.416238 -0.001216 0.383806 -0.003419 18 H 0.000139 -0.000026 0.473025 -0.022768 -0.003419 0.443588 19 O -0.000665 -0.000716 0.016291 -0.003665 0.010980 0.007136 20 H -0.000166 -0.000033 0.020746 -0.001855 0.007967 0.011197 21 O -0.067207 0.041846 -0.002127 0.000065 -0.000008 -0.000184 22 O 0.025278 0.003668 0.000501 0.000043 0.000097 0.000130 19 20 21 22 1 H 0.024111 -0.006769 0.000098 0.000222 2 C 0.045121 -0.040672 0.002409 0.001679 3 H 0.009318 -0.000303 0.000574 0.000477 4 H 0.015593 -0.003154 0.000094 0.000022 5 C -0.641706 0.034559 -0.005132 -0.001834 6 C 0.118335 0.001477 0.001310 -0.019637 7 H 0.028168 0.014940 0.004946 -0.003445 8 H 0.055340 -0.021448 0.001432 0.001350 9 C -0.013462 -0.001732 0.078204 0.040461 10 H -0.000447 0.000511 -0.004215 -0.029650 11 H -0.001412 0.000400 -0.026693 -0.019475 12 C -0.003526 -0.000518 -0.078352 -0.048138 13 H -0.000665 -0.000166 -0.067207 0.025278 14 H -0.000716 -0.000033 0.041846 0.003668 15 C 0.016291 0.020746 -0.002127 0.000501 16 H -0.003665 -0.001855 0.000065 0.000043 17 H 0.010980 0.007967 -0.000008 0.000097 18 H 0.007136 0.011197 -0.000184 0.000130 19 O 9.079534 0.157924 0.000263 0.000042 20 H 0.157924 0.673193 -0.000045 -0.000096 21 O 0.000263 -0.000045 8.510311 -0.234114 22 O 0.000042 -0.000096 -0.234114 8.611921 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003682 -0.004766 -0.001269 -0.002260 0.004135 0.000169 2 C -0.004766 0.006729 0.001294 0.004660 -0.007850 0.010971 3 H -0.001269 0.001294 -0.000511 0.001583 -0.000652 0.004418 4 H -0.002260 0.004660 0.001583 0.002624 -0.005829 -0.000585 5 C 0.004135 -0.007850 -0.000652 -0.005829 0.011590 -0.010008 6 C 0.000169 0.010971 0.004418 -0.000585 -0.010008 0.011703 7 H -0.003421 0.003148 0.000009 0.001187 -0.008827 0.010967 8 H 0.001028 -0.001716 0.000017 -0.000546 0.010232 -0.020765 9 C 0.000901 -0.003146 -0.001089 0.000068 -0.003691 0.012415 10 H 0.000226 -0.001055 -0.000257 -0.000202 0.001462 -0.002245 11 H 0.001293 -0.002790 -0.000981 -0.000322 0.004851 -0.018292 12 C 0.000121 -0.001460 -0.001111 0.000038 0.003446 0.005298 13 H -0.000041 0.000380 0.000145 0.000010 -0.001950 -0.000145 14 H 0.000021 -0.000058 0.000051 0.000019 0.000595 -0.003017 15 C 0.000371 -0.002492 -0.000371 -0.000943 0.001487 -0.004529 16 H -0.000015 -0.000757 -0.000724 0.000181 0.001381 0.001576 17 H -0.000036 -0.000033 -0.000151 0.000023 0.000163 0.001423 18 H 0.000099 0.000008 0.000314 -0.000036 -0.000932 0.000550 19 O -0.000240 -0.001222 -0.000550 0.000458 0.000696 0.002205 20 H 0.000046 0.000371 0.000108 -0.000089 -0.000282 -0.000192 21 O 0.000016 -0.000438 -0.000482 0.000032 0.002038 -0.001226 22 O -0.000003 0.000070 0.000200 -0.000024 -0.000809 0.000380 7 8 9 10 11 12 1 H -0.003421 0.001028 0.000901 0.000226 0.001293 0.000121 2 C 0.003148 -0.001716 -0.003146 -0.001055 -0.002790 -0.001460 3 H 0.000009 0.000017 -0.001089 -0.000257 -0.000981 -0.001111 4 H 0.001187 -0.000546 0.000068 -0.000202 -0.000322 0.000038 5 C -0.008827 0.010232 -0.003691 0.001462 0.004851 0.003446 6 C 0.010967 -0.020765 0.012415 -0.002245 -0.018292 0.005298 7 H 0.034918 -0.017086 -0.002127 -0.001976 -0.009215 -0.005545 8 H -0.017086 0.016766 -0.007159 0.003372 0.004387 0.010132 9 C -0.002127 -0.007159 0.083971 -0.010232 -0.049866 0.007675 10 H -0.001976 0.003372 -0.010232 0.006118 0.005790 -0.002875 11 H -0.009215 0.004387 -0.049866 0.005790 0.041074 0.017434 12 C -0.005545 0.010132 0.007675 -0.002875 0.017434 -0.069210 13 H 0.003498 -0.003780 0.005782 -0.000935 -0.007520 0.009966 14 H -0.003436 0.001232 -0.010606 0.001432 0.004034 0.014081 15 C -0.001711 0.003026 0.000568 -0.000025 0.000232 0.000742 16 H -0.000770 0.001619 -0.005170 0.000907 0.002086 -0.000231 17 H 0.000232 -0.000347 -0.000616 -0.000098 0.000093 -0.000262 18 H -0.000098 0.000080 -0.000207 0.000119 -0.000250 0.000052 19 O -0.000788 0.001084 -0.001216 0.000040 0.000361 -0.000488 20 H 0.000184 -0.000345 0.000248 0.000005 -0.000051 0.000177 21 O -0.000709 0.000278 -0.016523 -0.001822 0.026625 -0.016648 22 O 0.000318 -0.000102 0.010975 0.002037 -0.011168 0.013231 13 14 15 16 17 18 1 H -0.000041 0.000021 0.000371 -0.000015 -0.000036 0.000099 2 C 0.000380 -0.000058 -0.002492 -0.000757 -0.000033 0.000008 3 H 0.000145 0.000051 -0.000371 -0.000724 -0.000151 0.000314 4 H 0.000010 0.000019 -0.000943 0.000181 0.000023 -0.000036 5 C -0.001950 0.000595 0.001487 0.001381 0.000163 -0.000932 6 C -0.000145 -0.003017 -0.004529 0.001576 0.001423 0.000550 7 H 0.003498 -0.003436 -0.001711 -0.000770 0.000232 -0.000098 8 H -0.003780 0.001232 0.003026 0.001619 -0.000347 0.000080 9 C 0.005782 -0.010606 0.000568 -0.005170 -0.000616 -0.000207 10 H -0.000935 0.001432 -0.000025 0.000907 -0.000098 0.000119 11 H -0.007520 0.004034 0.000232 0.002086 0.000093 -0.000250 12 C 0.009966 0.014081 0.000742 -0.000231 -0.000262 0.000052 13 H -0.002137 -0.001747 -0.000284 -0.000115 0.000057 -0.000023 14 H -0.001747 0.004102 0.000127 0.000044 0.000008 0.000000 15 C -0.000284 0.000127 0.003114 0.000311 0.000008 0.000112 16 H -0.000115 0.000044 0.000311 0.000622 -0.000656 -0.000029 17 H 0.000057 0.000008 0.000008 -0.000656 -0.000303 0.000581 18 H -0.000023 0.000000 0.000112 -0.000029 0.000581 -0.000191 19 O 0.000055 0.000037 0.000433 -0.000066 -0.000181 -0.000272 20 H -0.000032 -0.000006 -0.000404 -0.000010 0.000108 0.000112 21 O 0.004132 -0.005009 -0.000137 0.000082 -0.000036 -0.000003 22 O -0.009649 0.002426 0.000183 -0.000291 -0.000074 0.000012 19 20 21 22 1 H -0.000240 0.000046 0.000016 -0.000003 2 C -0.001222 0.000371 -0.000438 0.000070 3 H -0.000550 0.000108 -0.000482 0.000200 4 H 0.000458 -0.000089 0.000032 -0.000024 5 C 0.000696 -0.000282 0.002038 -0.000809 6 C 0.002205 -0.000192 -0.001226 0.000380 7 H -0.000788 0.000184 -0.000709 0.000318 8 H 0.001084 -0.000345 0.000278 -0.000102 9 C -0.001216 0.000248 -0.016523 0.010975 10 H 0.000040 0.000005 -0.001822 0.002037 11 H 0.000361 -0.000051 0.026625 -0.011168 12 C -0.000488 0.000177 -0.016648 0.013231 13 H 0.000055 -0.000032 0.004132 -0.009649 14 H 0.000037 -0.000006 -0.005009 0.002426 15 C 0.000433 -0.000404 -0.000137 0.000183 16 H -0.000066 -0.000010 0.000082 -0.000291 17 H -0.000181 0.000108 -0.000036 -0.000074 18 H -0.000272 0.000112 -0.000003 0.000012 19 O -0.000045 0.000026 -0.000033 -0.000009 20 H 0.000026 -0.000024 0.000017 0.000000 21 O -0.000033 0.000017 0.440133 -0.146965 22 O -0.000009 0.000000 -0.146965 0.850472 Mulliken charges and spin densities: 1 2 1 H 0.235142 0.000058 2 C -1.238305 -0.000153 3 H 0.379160 -0.000010 4 H 0.202184 0.000047 5 C 2.001417 0.001245 6 C -0.681592 0.001070 7 H 0.274087 -0.001248 8 H 0.268426 0.001405 9 C -0.333510 0.010955 10 H 0.246713 -0.000213 11 H 0.186996 0.007806 12 C -0.242571 -0.015437 13 H 0.318760 -0.004333 14 H 0.230736 0.004330 15 C -1.382627 -0.000182 16 H 0.356051 -0.000026 17 H 0.287029 -0.000095 18 H 0.193563 -0.000002 19 O -0.902558 0.000284 20 H 0.153874 -0.000033 21 O -0.223473 0.283322 22 O -0.329502 0.711209 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.421819 -0.000058 5 C 2.001417 0.001245 6 C -0.139080 0.001227 9 C 0.100199 0.018548 12 C 0.306925 -0.015440 15 C -0.545983 -0.000305 19 O -0.748683 0.000251 21 O -0.223473 0.283322 22 O -0.329502 0.711209 Electronic spatial extent (au): = 1894.0405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3879 Y= -0.5247 Z= -1.0193 Tot= 1.8001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.1568 YY= -56.4213 ZZ= -52.1474 XY= 7.7192 XZ= 1.0283 YZ= 0.0504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2483 YY= 4.4872 ZZ= 8.7611 XY= 7.7192 XZ= 1.0283 YZ= 0.0504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.4079 YYY= -3.4960 ZZZ= -11.4253 XYY= -7.1981 XXY= -3.0371 XXZ= -9.0874 XZZ= 3.3298 YZZ= -0.7588 YYZ= 1.1222 XYZ= -2.5835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2078.0114 YYYY= -295.9711 ZZZZ= -235.7604 XXXY= 68.6121 XXXZ= 14.9321 YYYX= -4.1685 YYYZ= -0.6881 ZZZX= -33.3166 ZZZY= 3.6084 XXYY= -364.2381 XXZZ= -313.5904 YYZZ= -93.7172 XXYZ= 1.8563 YYXZ= -0.8057 ZZXY= -6.1477 N-N= 4.756450532219D+02 E-N=-2.031038810883D+03 KE= 4.590192122009D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00749 0.00267 0.00250 2 C(13) -0.00002 -0.02312 -0.00825 -0.00771 3 H(1) 0.00000 -0.00011 -0.00004 -0.00004 4 H(1) 0.00000 -0.01538 -0.00549 -0.00513 5 C(13) 0.00056 0.63366 0.22611 0.21137 6 C(13) -0.00081 -0.90560 -0.32314 -0.30208 7 H(1) 0.00011 0.47624 0.16993 0.15886 8 H(1) 0.00001 0.03354 0.01197 0.01119 9 C(13) 0.00592 6.65006 2.37291 2.21822 10 H(1) -0.00014 -0.60398 -0.21552 -0.20147 11 H(1) -0.00017 -0.78016 -0.27838 -0.26023 12 C(13) -0.01057 -11.88053 -4.23927 -3.96292 13 H(1) 0.00274 12.26763 4.37739 4.09204 14 H(1) 0.00036 1.61962 0.57792 0.54025 15 C(13) -0.00003 -0.02996 -0.01069 -0.00999 16 H(1) 0.00001 0.04430 0.01581 0.01478 17 H(1) 0.00000 0.00424 0.00151 0.00141 18 H(1) 0.00000 -0.01931 -0.00689 -0.00644 19 O(17) -0.00003 0.01941 0.00693 0.00647 20 H(1) 0.00000 -0.01143 -0.00408 -0.00381 21 O(17) 0.04061 -24.61737 -8.78409 -8.21147 22 O(17) 0.03801 -23.04200 -8.22196 -7.68598 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001040 -0.000492 -0.000549 2 Atom 0.001381 -0.000731 -0.000650 3 Atom 0.001529 -0.001001 -0.000527 4 Atom 0.000862 -0.000472 -0.000390 5 Atom 0.002411 -0.001180 -0.001231 6 Atom 0.003737 -0.002020 -0.001717 7 Atom 0.001995 -0.000499 -0.001495 8 Atom 0.002451 -0.001648 -0.000803 9 Atom 0.018001 -0.001817 -0.016184 10 Atom 0.012973 -0.004659 -0.008314 11 Atom 0.006277 -0.004912 -0.001365 12 Atom 0.009654 -0.001062 -0.008592 13 Atom 0.000783 -0.003365 0.002582 14 Atom 0.000262 0.006068 -0.006330 15 Atom 0.001697 -0.000768 -0.000929 16 Atom 0.002081 -0.000781 -0.001299 17 Atom 0.001407 -0.000708 -0.000699 18 Atom 0.000996 -0.000442 -0.000554 19 Atom 0.002310 -0.001188 -0.001122 20 Atom 0.000879 -0.000530 -0.000349 21 Atom 0.005241 -0.440254 0.435013 22 Atom 0.001352 -0.786276 0.784924 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000571 0.000486 -0.000172 2 Atom -0.000291 0.000540 -0.000065 3 Atom -0.000132 0.001117 -0.000055 4 Atom -0.000084 0.000343 -0.000020 5 Atom 0.000125 0.000264 0.000132 6 Atom -0.001342 -0.001667 0.000145 7 Atom -0.001914 -0.000538 0.000352 8 Atom -0.000909 -0.001873 0.000428 9 Atom 0.014261 0.003701 0.003062 10 Atom 0.001994 -0.000164 -0.000700 11 Atom -0.002212 0.005406 -0.000966 12 Atom -0.009039 -0.008177 0.003545 13 Atom -0.007282 -0.011967 0.007075 14 Atom -0.011027 -0.002139 0.003929 15 Atom 0.000472 -0.000238 -0.000001 16 Atom 0.001150 0.000160 0.000059 17 Atom 0.000563 -0.000645 -0.000185 18 Atom 0.000354 -0.000023 -0.000003 19 Atom -0.000179 -0.000223 -0.000024 20 Atom -0.000196 -0.000433 0.000035 21 Atom 0.538825 0.958367 0.723536 22 Atom 1.076309 1.859773 1.316619 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.370 -0.132 -0.124 -0.0106 0.6293 0.7771 1 H(1) Bbb -0.0007 -0.360 -0.128 -0.120 0.4005 0.7148 -0.5733 Bcc 0.0014 0.730 0.260 0.243 0.9162 -0.3052 0.2596 Baa -0.0008 -0.106 -0.038 -0.035 -0.2713 -0.3749 0.8865 2 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 0.0250 0.9180 0.3959 Bcc 0.0016 0.209 0.074 0.070 0.9622 -0.1295 0.2397 Baa -0.0010 -0.543 -0.194 -0.181 -0.4015 -0.2181 0.8895 3 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 -0.0456 0.9748 0.2184 Bcc 0.0020 1.081 0.386 0.360 0.9147 -0.0471 0.4013 Baa -0.0005 -0.256 -0.091 -0.085 -0.2285 -0.6356 0.7374 4 H(1) Bbb -0.0005 -0.254 -0.091 -0.085 -0.1133 0.7696 0.6283 Bcc 0.0010 0.509 0.182 0.170 0.9669 -0.0600 0.2479 Baa -0.0013 -0.180 -0.064 -0.060 -0.0355 -0.6086 0.7927 5 C(13) Bbb -0.0011 -0.146 -0.052 -0.049 -0.0738 0.7926 0.6052 Bcc 0.0024 0.327 0.117 0.109 0.9966 0.0370 0.0731 Baa -0.0025 -0.331 -0.118 -0.110 0.3155 0.7708 0.5535 6 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 0.0884 -0.6046 0.7916 Bcc 0.0045 0.601 0.214 0.201 0.9448 -0.2008 -0.2589 Baa -0.0016 -0.863 -0.308 -0.288 -0.1575 -0.5311 0.8326 7 H(1) Bbb -0.0015 -0.802 -0.286 -0.267 0.4671 0.7027 0.5366 Bcc 0.0031 1.665 0.594 0.555 0.8701 -0.4734 -0.1374 Baa -0.0018 -0.984 -0.351 -0.328 0.1477 0.9796 -0.1367 8 H(1) Bbb -0.0017 -0.884 -0.315 -0.295 0.4255 0.0618 0.9028 Bcc 0.0035 1.868 0.667 0.623 0.8928 -0.1915 -0.4077 Baa -0.0168 -2.259 -0.806 -0.754 -0.0367 -0.1660 0.9854 9 C(13) Bbb -0.0091 -1.227 -0.438 -0.409 -0.4749 0.8705 0.1289 Bcc 0.0260 3.486 1.244 1.163 0.8793 0.4633 0.1108 Baa -0.0084 -4.506 -1.608 -1.503 -0.0099 0.1868 0.9823 10 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 -0.1115 0.9761 -0.1867 Bcc 0.0132 7.042 2.513 2.349 0.9937 0.1114 -0.0112 Baa -0.0053 -2.847 -1.016 -0.950 0.2061 0.9776 -0.0427 11 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 -0.4346 0.1305 0.8911 Bcc 0.0095 5.058 1.805 1.687 0.8767 -0.1651 0.4518 Baa -0.0117 -1.573 -0.561 -0.525 0.3528 -0.0120 0.9356 12 C(13) Bbb -0.0061 -0.814 -0.290 -0.271 0.4323 0.8889 -0.1517 Bcc 0.0178 2.387 0.852 0.796 0.8298 -0.4580 -0.3188 Baa -0.0104 -5.558 -1.983 -1.854 0.7712 0.1852 0.6091 13 H(1) Bbb -0.0080 -4.263 -1.521 -1.422 0.1351 0.8873 -0.4409 Bcc 0.0184 9.821 3.505 3.276 -0.6221 0.4223 0.6593 Baa -0.0086 -4.583 -1.635 -1.529 0.6547 0.6116 -0.4442 14 H(1) Bbb -0.0069 -3.669 -1.309 -1.224 0.4680 0.1335 0.8736 Bcc 0.0155 8.251 2.944 2.752 -0.5936 0.7798 0.1988 Baa -0.0010 -0.130 -0.046 -0.043 0.1434 -0.3408 0.9291 15 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 -0.1380 0.9228 0.3598 Bcc 0.0018 0.242 0.086 0.081 0.9800 0.1798 -0.0853 Baa -0.0013 -0.697 -0.249 -0.233 -0.0344 -0.0376 0.9987 16 H(1) Bbb -0.0012 -0.633 -0.226 -0.211 -0.3330 0.9426 0.0241 Bcc 0.0025 1.330 0.475 0.444 0.9423 0.3317 0.0449 Baa -0.0009 -0.478 -0.170 -0.159 0.1273 0.4768 0.8697 17 H(1) Bbb -0.0008 -0.447 -0.159 -0.149 -0.3318 0.8468 -0.4157 Bcc 0.0017 0.924 0.330 0.308 0.9347 0.2357 -0.2660 Baa -0.0006 -0.296 -0.106 -0.099 0.0332 -0.0794 0.9963 18 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 -0.2248 0.9707 0.0849 Bcc 0.0011 0.575 0.205 0.192 0.9738 0.2268 -0.0143 Baa -0.0012 0.088 0.031 0.029 0.0721 0.9087 0.4111 19 O(17) Bbb -0.0011 0.081 0.029 0.027 0.0374 -0.4143 0.9094 Bcc 0.0023 -0.169 -0.060 -0.056 0.9967 -0.0502 -0.0638 Baa -0.0006 -0.301 -0.107 -0.100 0.2082 0.9409 0.2671 20 H(1) Bbb -0.0005 -0.255 -0.091 -0.085 0.2470 -0.3148 0.9165 Bcc 0.0010 0.555 0.198 0.185 0.9464 -0.1248 -0.2980 Baa -0.8482 61.377 21.901 20.473 0.0097 0.8679 -0.4966 21 O(17) Bbb -0.7524 54.445 19.427 18.161 0.8234 -0.2887 -0.4886 Bcc 1.6006 -115.822 -41.328 -38.634 0.5674 0.4041 0.7174 Baa -1.5415 111.541 39.801 37.206 -0.3820 0.9012 -0.2047 22 O(17) Bbb -1.5065 109.007 38.896 36.361 0.7224 0.1531 -0.6743 Bcc 3.0480 -220.548 -78.697 -73.567 0.5764 0.4054 0.7095 --------------------------------------------------------------------------------- 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 1 -0.000276391 0.002990431 -0.000891530 2 6 -0.000666389 0.000425063 -0.001794070 3 1 0.001572624 -0.001072727 -0.002140876 4 1 -0.002814015 -0.000656853 -0.001104731 5 6 0.002821382 -0.001996211 -0.002468738 6 6 -0.000003042 0.001004815 0.000685481 7 1 -0.000327390 0.003077697 0.000083355 8 1 0.000296930 -0.000263237 0.003165150 9 6 0.000462895 -0.000778618 -0.000718205 10 1 0.000648262 -0.002888866 0.000022158 11 1 0.000178133 0.000453399 -0.003159871 12 6 -0.003887792 0.003166721 0.003319186 13 1 0.000925570 -0.000454680 0.002762645 14 1 0.000597902 0.003128094 -0.000519033 15 6 -0.000308179 -0.001476516 0.000272255 16 1 0.001792680 -0.002150281 -0.001308756 17 1 0.000345383 -0.001355807 0.002889999 18 1 -0.002752682 -0.001526430 -0.000540082 19 8 -0.006793483 0.005463487 -0.003576522 20 1 -0.000016847 -0.001405762 0.008669526 21 8 0.001392812 0.015228478 -0.009038481 22 8 0.006811637 -0.018912195 0.005391140 ------------------------------------------------------------------- Cartesian Forces: Max 0.018912195 RMS 0.004070070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020760592 RMS 0.003139789 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00283 0.00294 0.00360 0.00450 Eigenvalues --- 0.00869 0.01114 0.03114 0.03710 0.03980 Eigenvalues --- 0.04676 0.04862 0.04960 0.05377 0.05398 Eigenvalues --- 0.05503 0.05596 0.05707 0.06043 0.06746 Eigenvalues --- 0.08073 0.08911 0.11717 0.11988 0.12618 Eigenvalues --- 0.13795 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16253 0.16666 Eigenvalues --- 0.21905 0.21987 0.22057 0.25000 0.27805 Eigenvalues --- 0.28832 0.28905 0.29359 0.29997 0.33624 Eigenvalues --- 0.33972 0.33976 0.34151 0.34243 0.34286 Eigenvalues --- 0.34291 0.34332 0.34343 0.34380 0.34391 Eigenvalues --- 0.34395 0.36686 0.39083 0.53931 0.60899 RFO step: Lambda=-2.75111575D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03157464 RMS(Int)= 0.00011666 Iteration 2 RMS(Cart)= 0.00015258 RMS(Int)= 0.00001231 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06842 -0.00308 0.00000 -0.00891 -0.00891 2.05951 R2 2.06675 -0.00282 0.00000 -0.00812 -0.00812 2.05863 R3 2.06693 -0.00305 0.00000 -0.00882 -0.00882 2.05812 R4 2.89260 -0.00646 0.00000 -0.02180 -0.02180 2.87080 R5 2.92568 -0.00784 0.00000 -0.02794 -0.02794 2.89774 R6 2.90202 -0.00667 0.00000 -0.02285 -0.02285 2.87918 R7 2.72819 -0.00942 0.00000 -0.02392 -0.02392 2.70427 R8 2.07370 -0.00307 0.00000 -0.00897 -0.00897 2.06474 R9 2.07970 -0.00317 0.00000 -0.00936 -0.00936 2.07034 R10 2.90355 -0.00713 0.00000 -0.02451 -0.02451 2.87903 R11 2.06922 -0.00293 0.00000 -0.00848 -0.00848 2.06074 R12 2.07075 -0.00318 0.00000 -0.00923 -0.00923 2.06152 R13 2.87969 -0.00643 0.00000 -0.02124 -0.02124 2.85845 R14 2.06669 -0.00289 0.00000 -0.00834 -0.00834 2.05834 R15 2.06773 -0.00317 0.00000 -0.00916 -0.00916 2.05856 R16 2.76323 -0.00964 0.00000 -0.02608 -0.02608 2.73715 R17 2.06850 -0.00299 0.00000 -0.00865 -0.00865 2.05985 R18 2.07377 -0.00313 0.00000 -0.00914 -0.00914 2.06464 R19 2.06755 -0.00315 0.00000 -0.00911 -0.00911 2.05844 R20 1.82794 -0.00872 0.00000 -0.01609 -0.01609 1.81185 R21 2.50236 -0.02076 0.00000 -0.03394 -0.03394 2.46842 A1 1.89919 0.00046 0.00000 0.00170 0.00169 1.90087 A2 1.88629 0.00061 0.00000 0.00523 0.00523 1.89151 A3 1.92823 -0.00051 0.00000 -0.00298 -0.00298 1.92524 A4 1.89012 0.00047 0.00000 0.00259 0.00258 1.89271 A5 1.94472 -0.00060 0.00000 -0.00442 -0.00443 1.94029 A6 1.91395 -0.00037 0.00000 -0.00169 -0.00169 1.91226 A7 1.95635 -0.00044 0.00000 -0.00625 -0.00629 1.95005 A8 1.93783 0.00010 0.00000 -0.00237 -0.00244 1.93539 A9 1.82270 0.00038 0.00000 0.00756 0.00757 1.83027 A10 1.95606 -0.00030 0.00000 -0.00616 -0.00621 1.94986 A11 1.87814 0.00026 0.00000 0.00449 0.00451 1.88266 A12 1.90637 0.00007 0.00000 0.00433 0.00434 1.91071 A13 1.86821 0.00102 0.00000 0.00336 0.00334 1.87155 A14 1.87988 0.00091 0.00000 0.00299 0.00297 1.88286 A15 2.03247 -0.00316 0.00000 -0.01620 -0.01622 2.01625 A16 1.85780 -0.00027 0.00000 0.00613 0.00611 1.86391 A17 1.91772 0.00078 0.00000 0.00210 0.00208 1.91980 A18 1.89985 0.00091 0.00000 0.00348 0.00346 1.90331 A19 1.93642 0.00014 0.00000 -0.00161 -0.00161 1.93481 A20 1.93051 0.00023 0.00000 -0.00050 -0.00050 1.93001 A21 1.93896 -0.00143 0.00000 -0.00752 -0.00753 1.93143 A22 1.87650 -0.00008 0.00000 0.00343 0.00342 1.87992 A23 1.88445 0.00062 0.00000 0.00326 0.00324 1.88769 A24 1.89501 0.00059 0.00000 0.00349 0.00348 1.89849 A25 1.96266 -0.00039 0.00000 -0.00466 -0.00467 1.95799 A26 1.95951 -0.00015 0.00000 -0.00168 -0.00168 1.95782 A27 1.93885 -0.00086 0.00000 -0.00357 -0.00357 1.93527 A28 1.91893 0.00017 0.00000 0.00117 0.00116 1.92009 A29 1.86930 0.00067 0.00000 0.00391 0.00389 1.87319 A30 1.80633 0.00068 0.00000 0.00595 0.00595 1.81228 A31 1.95367 -0.00088 0.00000 -0.00594 -0.00596 1.94771 A32 1.93657 -0.00072 0.00000 -0.00433 -0.00434 1.93223 A33 1.91505 -0.00035 0.00000 -0.00174 -0.00174 1.91330 A34 1.88003 0.00077 0.00000 0.00394 0.00392 1.88395 A35 1.88816 0.00062 0.00000 0.00362 0.00361 1.89177 A36 1.88843 0.00066 0.00000 0.00510 0.00510 1.89353 A37 1.90064 -0.00187 0.00000 -0.01151 -0.01151 1.88913 A38 1.94721 -0.00362 0.00000 -0.01431 -0.01431 1.93290 D1 0.95106 0.00019 0.00000 0.00437 0.00436 0.95542 D2 -3.12958 -0.00047 0.00000 -0.01051 -0.01050 -3.14009 D3 -1.07712 -0.00012 0.00000 -0.00228 -0.00227 -1.07939 D4 -1.16235 0.00036 0.00000 0.00722 0.00721 -1.15514 D5 1.04019 -0.00030 0.00000 -0.00766 -0.00766 1.03254 D6 3.09266 0.00005 0.00000 0.00057 0.00058 3.09324 D7 3.02840 0.00040 0.00000 0.00792 0.00791 3.03631 D8 -1.05224 -0.00025 0.00000 -0.00696 -0.00696 -1.05920 D9 1.00022 0.00009 0.00000 0.00127 0.00128 1.00150 D10 -1.05804 0.00007 0.00000 0.00152 0.00153 -1.05651 D11 -3.04985 -0.00056 0.00000 -0.00862 -0.00861 -3.05846 D12 1.09476 -0.00028 0.00000 -0.00429 -0.00428 1.09049 D13 3.03254 0.00051 0.00000 0.01449 0.01448 3.04702 D14 1.04073 -0.00011 0.00000 0.00435 0.00434 1.04507 D15 -1.09784 0.00017 0.00000 0.00869 0.00867 -1.08917 D16 0.93635 0.00044 0.00000 0.00993 0.00993 0.94628 D17 -1.05546 -0.00018 0.00000 -0.00021 -0.00021 -1.05567 D18 3.08916 0.00009 0.00000 0.00412 0.00412 3.09328 D19 -1.06018 0.00041 0.00000 0.01041 0.01041 -1.04977 D20 3.12216 0.00053 0.00000 0.01243 0.01242 3.13458 D21 1.03628 0.00038 0.00000 0.00994 0.00994 1.04622 D22 1.14252 -0.00032 0.00000 -0.00451 -0.00450 1.13802 D23 -0.95833 -0.00020 0.00000 -0.00249 -0.00249 -0.96082 D24 -3.04420 -0.00035 0.00000 -0.00499 -0.00498 -3.04918 D25 -3.06100 -0.00014 0.00000 0.00008 0.00008 -3.06092 D26 1.12134 -0.00002 0.00000 0.00210 0.00209 1.12343 D27 -0.96454 -0.00017 0.00000 -0.00040 -0.00039 -0.96493 D28 -3.07577 -0.00017 0.00000 -0.00066 -0.00066 -3.07643 D29 1.12555 0.00002 0.00000 0.00057 0.00056 1.12612 D30 -1.00181 0.00019 0.00000 0.00276 0.00276 -0.99905 D31 1.03940 0.00008 0.00000 0.00406 0.00405 1.04345 D32 -1.04151 -0.00005 0.00000 0.00114 0.00114 -1.04037 D33 3.13585 0.00000 0.00000 0.00208 0.00208 3.13793 D34 -3.11682 -0.00024 0.00000 -0.00165 -0.00165 -3.11847 D35 1.08545 -0.00037 0.00000 -0.00457 -0.00456 1.08089 D36 -1.02037 -0.00032 0.00000 -0.00363 -0.00362 -1.02399 D37 -1.08871 0.00040 0.00000 0.00887 0.00887 -1.07984 D38 3.11356 0.00027 0.00000 0.00595 0.00596 3.11952 D39 1.00774 0.00032 0.00000 0.00689 0.00690 1.01464 D40 -1.06233 0.00009 0.00000 0.00154 0.00154 -1.06079 D41 1.11269 -0.00011 0.00000 -0.00187 -0.00186 1.11083 D42 3.12600 0.00010 0.00000 0.00223 0.00223 3.12823 D43 1.06469 -0.00022 0.00000 -0.00300 -0.00300 1.06169 D44 -3.04347 -0.00042 0.00000 -0.00640 -0.00641 -3.04988 D45 -1.03017 -0.00021 0.00000 -0.00231 -0.00232 -1.03248 D46 3.09421 0.00032 0.00000 0.00463 0.00464 3.09885 D47 -1.01395 0.00012 0.00000 0.00123 0.00124 -1.01271 D48 0.99936 0.00034 0.00000 0.00532 0.00533 1.00468 D49 1.32778 -0.00030 0.00000 -0.01778 -0.01779 1.30999 D50 -0.82170 0.00027 0.00000 -0.01238 -0.01237 -0.83406 D51 -2.84911 -0.00052 0.00000 -0.01808 -0.01810 -2.86720 Item Value Threshold Converged? Maximum Force 0.020761 0.000450 NO RMS Force 0.003140 0.000300 NO Maximum Displacement 0.158287 0.001800 NO RMS Displacement 0.031534 0.001200 NO Predicted change in Energy=-1.389198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.056571 -1.374468 1.596240 2 6 0 2.089954 -0.296663 1.438169 3 1 0 1.360434 0.178950 2.092647 4 1 0 3.082107 0.059862 1.711452 5 6 0 1.815224 0.031209 -0.019529 6 6 0 0.492576 -0.578707 -0.499088 7 1 0 0.576159 -1.662281 -0.386472 8 1 0 0.399220 -0.378239 -1.572114 9 6 0 -0.757874 -0.075987 0.211376 10 1 0 -0.867628 1.001935 0.088027 11 1 0 -0.700935 -0.283560 1.280843 12 6 0 -1.994592 -0.742874 -0.348834 13 1 0 -2.129213 -0.535062 -1.409546 14 1 0 -1.995454 -1.818522 -0.176630 15 6 0 1.860830 1.535663 -0.255917 16 1 0 1.116302 2.058817 0.344203 17 1 0 1.669916 1.767662 -1.306350 18 1 0 2.845906 1.917882 0.008791 19 8 0 2.877024 -0.597969 -0.743811 20 1 0 2.783269 -0.371649 -1.670777 21 8 0 -3.184870 -0.281559 0.335562 22 8 0 -3.502385 0.925167 -0.050750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089847 0.000000 3 H 1.773171 1.089380 0.000000 4 H 1.767003 1.089110 1.767385 0.000000 5 C 2.155199 1.519164 2.165629 2.145253 0.000000 6 C 2.733078 2.526684 2.836250 3.464091 1.533418 7 H 2.491105 2.736019 3.186102 3.694162 2.130219 8 H 3.711839 3.453555 3.829473 4.262818 2.140849 9 C 3.394850 3.108673 2.844539 4.124819 2.585661 10 H 4.058687 3.500933 3.108064 4.373032 2.855095 11 H 2.982179 2.795350 2.263224 3.822926 2.849754 12 C 4.538077 4.480625 4.250504 5.537331 3.901582 13 H 5.221125 5.095850 4.995278 6.103476 4.220354 14 H 4.445127 4.649106 4.516801 5.733655 4.238802 15 C 3.455092 2.505961 2.758046 2.745914 1.523596 16 H 3.773480 2.773634 2.578867 3.119227 2.175314 17 H 4.295057 3.459806 3.764701 3.744061 2.166171 18 H 3.739333 2.742042 3.094021 2.531222 2.150034 19 O 2.598448 2.339081 3.308949 2.550121 1.431038 20 H 3.493871 3.186197 4.060908 3.422715 1.956023 21 O 5.500588 5.388854 4.894814 6.425313 5.022435 22 O 6.237218 5.914728 5.366376 6.870927 5.392318 6 7 8 9 10 6 C 0.000000 7 H 1.092612 0.000000 8 H 1.095576 1.756649 0.000000 9 C 1.523520 2.157173 2.147338 0.000000 10 H 2.166399 3.067200 2.503168 1.090494 0.000000 11 H 2.163269 2.512325 3.059194 1.090912 1.761561 12 C 2.497104 2.730474 2.712878 1.512628 2.122558 13 H 2.775719 3.104246 2.538502 2.172259 2.489314 14 H 2.798466 2.584887 3.123500 2.172229 3.049100 15 C 2.530180 3.448807 2.744395 3.110208 2.801365 16 H 2.838434 3.830432 3.182094 2.843865 2.262433 17 H 2.746498 3.715776 2.508026 3.405393 2.994955 18 H 3.468293 4.257411 3.709138 4.123565 3.825646 19 O 2.397050 2.560161 2.621808 3.794381 4.156208 20 H 2.581279 2.861207 2.386099 4.021145 4.278921 21 O 3.782664 4.071003 4.061315 2.438851 2.660497 22 O 4.292127 4.841706 4.385879 2.933148 2.639526 11 12 13 14 15 11 H 0.000000 12 C 2.130813 0.000000 13 H 3.056375 1.089229 0.000000 14 H 2.481151 1.089346 1.784725 0.000000 15 C 3.497692 4.479358 4.641035 5.111533 0.000000 16 H 3.109080 4.243516 4.509680 4.998805 1.090026 17 H 4.064729 4.544034 4.443711 5.250897 1.092558 18 H 4.364006 5.535155 5.725419 6.118322 1.089282 19 O 4.123089 4.889749 5.050699 5.054946 2.413105 20 H 4.567219 4.971247 4.922136 5.211728 2.547658 21 O 2.657724 1.448438 2.055257 2.009802 5.395484 22 O 3.329007 2.268183 2.421611 3.132813 5.401748 16 17 18 19 20 16 H 0.000000 17 H 1.765102 0.000000 18 H 1.767454 1.770626 0.000000 19 O 3.367852 2.714732 2.626192 0.000000 20 H 3.570166 2.439060 2.840215 0.958789 0.000000 21 O 4.896685 5.519433 6.427642 6.165365 6.296999 22 O 4.772150 5.388787 6.425716 6.595236 6.619340 21 22 21 O 0.000000 22 O 1.306231 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.045412 -1.362353 1.608434 2 6 0 2.076191 -0.285307 1.444755 3 1 0 1.343358 0.191665 2.094526 4 1 0 3.066498 0.075505 1.719101 5 6 0 1.804893 0.034057 -0.015472 6 6 0 0.485434 -0.582181 -0.495733 7 1 0 0.571773 -1.664900 -0.377128 8 1 0 0.394721 -0.387662 -1.570079 9 6 0 -0.768569 -0.079302 0.208328 10 1 0 -0.881029 0.997633 0.078942 11 1 0 -0.714241 -0.281051 1.279044 12 6 0 -2.001693 -0.752691 -0.352025 13 1 0 -2.133729 -0.550881 -1.414220 14 1 0 -2.000000 -1.827411 -0.174126 15 6 0 1.846912 1.537365 -0.259692 16 1 0 1.099098 2.061547 0.335426 17 1 0 1.658483 1.763255 -1.311904 18 1 0 2.830095 1.923806 0.005922 19 8 0 2.870650 -0.595892 -0.733242 20 1 0 2.779027 -0.374749 -1.661670 21 8 0 -3.195329 -0.291182 0.326367 22 8 0 -3.515129 0.912568 -0.067278 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5223581 0.6398619 0.6245875 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.6997490801 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.6850912746 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002416 0.000838 -0.000418 Ang= 0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -462.045392248 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000027857 -0.000034541 0.000238043 2 6 0.000040618 0.000093080 0.000759113 3 1 0.000445176 -0.000107520 0.000181217 4 1 -0.000023363 -0.000066279 0.000251970 5 6 0.001885199 -0.001630025 -0.000889295 6 6 -0.000144229 0.000174976 0.000312339 7 1 -0.000171538 -0.000105883 -0.000219546 8 1 -0.000157618 -0.000207622 -0.000086565 9 6 -0.000183627 -0.000584745 -0.000625038 10 1 -0.000176106 -0.000256898 0.000042123 11 1 -0.000108279 0.000049752 -0.000119035 12 6 -0.002518663 -0.000223040 0.002575395 13 1 0.000115892 -0.000249724 -0.000239278 14 1 0.000734655 -0.000308358 -0.000367038 15 6 0.000108967 0.000944148 0.000089963 16 1 0.000413369 0.000180553 -0.000148461 17 1 -0.000009659 0.000224875 -0.000026109 18 1 -0.000058989 0.000208890 -0.000070613 19 8 -0.001062734 0.001208676 -0.000074442 20 1 0.000637873 -0.000451333 -0.000026687 21 8 0.000688320 0.004337594 -0.003733033 22 8 -0.000483122 -0.003196575 0.002174976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337594 RMS 0.001072712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004325982 RMS 0.000735284 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.39D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 3.0129D-01 Trust test= 9.35D-01 RLast= 1.00D-01 DXMaxT set to 3.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00283 0.00294 0.00360 0.00450 Eigenvalues --- 0.00868 0.01114 0.03206 0.03756 0.04107 Eigenvalues --- 0.04739 0.04886 0.04993 0.05389 0.05455 Eigenvalues --- 0.05549 0.05625 0.05728 0.06011 0.06675 Eigenvalues --- 0.08003 0.08743 0.11636 0.11931 0.12503 Eigenvalues --- 0.13779 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.16234 0.16601 Eigenvalues --- 0.21908 0.22036 0.22333 0.24795 0.28107 Eigenvalues --- 0.28862 0.29194 0.29785 0.32150 0.33677 Eigenvalues --- 0.33974 0.34033 0.34168 0.34203 0.34267 Eigenvalues --- 0.34301 0.34335 0.34365 0.34377 0.34387 Eigenvalues --- 0.35493 0.36897 0.38779 0.53177 0.56650 RFO step: Lambda=-2.10812340D-04 EMin= 2.29994966D-03 Quartic linear search produced a step of -0.06539. Iteration 1 RMS(Cart)= 0.01300271 RMS(Int)= 0.00008225 Iteration 2 RMS(Cart)= 0.00009446 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00007 0.00058 -0.00110 -0.00052 2.05899 R2 2.05863 -0.00024 0.00053 -0.00181 -0.00128 2.05735 R3 2.05812 0.00002 0.00058 -0.00122 -0.00064 2.05748 R4 2.87080 0.00149 0.00143 0.00157 0.00299 2.87379 R5 2.89774 0.00239 0.00183 0.00397 0.00580 2.90354 R6 2.87918 0.00158 0.00149 0.00178 0.00327 2.88245 R7 2.70427 -0.00060 0.00156 -0.00487 -0.00331 2.70096 R8 2.06474 0.00007 0.00059 -0.00111 -0.00052 2.06422 R9 2.07034 0.00006 0.00061 -0.00119 -0.00057 2.06976 R10 2.87903 0.00131 0.00160 0.00068 0.00228 2.88132 R11 2.06074 -0.00024 0.00055 -0.00188 -0.00133 2.05941 R12 2.06152 -0.00013 0.00060 -0.00169 -0.00109 2.06043 R13 2.85845 0.00088 0.00139 -0.00032 0.00107 2.85952 R14 2.05834 0.00017 0.00055 -0.00074 -0.00020 2.05815 R15 2.05856 0.00025 0.00060 -0.00066 -0.00006 2.05851 R16 2.73715 -0.00054 0.00171 -0.00514 -0.00344 2.73371 R17 2.05985 -0.00028 0.00057 -0.00201 -0.00144 2.05841 R18 2.06464 0.00007 0.00060 -0.00112 -0.00052 2.06412 R19 2.05844 0.00000 0.00060 -0.00131 -0.00071 2.05773 R20 1.81185 -0.00014 0.00105 -0.00256 -0.00150 1.81035 R21 2.46842 -0.00348 0.00222 -0.01019 -0.00798 2.46044 A1 1.90087 -0.00028 -0.00011 -0.00081 -0.00092 1.89995 A2 1.89151 -0.00023 -0.00034 -0.00077 -0.00111 1.89041 A3 1.92524 0.00021 0.00020 0.00101 0.00120 1.92645 A4 1.89271 -0.00039 -0.00017 -0.00233 -0.00250 1.89021 A5 1.94029 0.00045 0.00029 0.00208 0.00237 1.94266 A6 1.91226 0.00021 0.00011 0.00068 0.00079 1.91304 A7 1.95005 0.00017 0.00041 0.00173 0.00215 1.95220 A8 1.93539 -0.00026 0.00016 -0.00172 -0.00156 1.93384 A9 1.83027 0.00003 -0.00050 -0.00010 -0.00060 1.82967 A10 1.94986 0.00029 0.00041 0.00189 0.00230 1.95216 A11 1.88266 -0.00007 -0.00030 0.00051 0.00021 1.88287 A12 1.91071 -0.00018 -0.00028 -0.00250 -0.00279 1.90792 A13 1.87155 -0.00057 -0.00022 -0.00032 -0.00054 1.87101 A14 1.88286 -0.00054 -0.00019 -0.00045 -0.00064 1.88222 A15 2.01625 0.00221 0.00106 0.00839 0.00944 2.02569 A16 1.86391 0.00020 -0.00040 -0.00311 -0.00352 1.86039 A17 1.91980 -0.00069 -0.00014 -0.00248 -0.00263 1.91717 A18 1.90331 -0.00073 -0.00023 -0.00279 -0.00302 1.90028 A19 1.93481 -0.00009 0.00011 0.00021 0.00032 1.93513 A20 1.93001 -0.00016 0.00003 -0.00006 -0.00002 1.92999 A21 1.93143 0.00074 0.00049 0.00237 0.00286 1.93429 A22 1.87992 0.00010 -0.00022 -0.00020 -0.00043 1.87949 A23 1.88769 -0.00035 -0.00021 -0.00159 -0.00180 1.88589 A24 1.89849 -0.00028 -0.00023 -0.00086 -0.00109 1.89740 A25 1.95799 -0.00024 0.00031 -0.00310 -0.00281 1.95518 A26 1.95782 -0.00073 0.00011 -0.00501 -0.00493 1.95289 A27 1.93527 0.00120 0.00023 0.00616 0.00639 1.94167 A28 1.92009 0.00003 -0.00008 -0.00390 -0.00400 1.91609 A29 1.87319 -0.00040 -0.00025 0.00033 0.00009 1.87328 A30 1.81228 0.00020 -0.00039 0.00648 0.00610 1.81837 A31 1.94771 0.00040 0.00039 0.00155 0.00194 1.94965 A32 1.93223 0.00020 0.00028 0.00070 0.00098 1.93321 A33 1.91330 0.00018 0.00011 0.00046 0.00058 1.91388 A34 1.88395 -0.00025 -0.00026 -0.00028 -0.00054 1.88341 A35 1.89177 -0.00034 -0.00024 -0.00180 -0.00203 1.88974 A36 1.89353 -0.00022 -0.00033 -0.00075 -0.00109 1.89244 A37 1.88913 0.00139 0.00075 0.00642 0.00717 1.89631 A38 1.93290 0.00433 0.00094 0.01407 0.01501 1.94791 D1 0.95542 -0.00010 -0.00029 -0.01010 -0.01038 0.94504 D2 -3.14009 0.00021 0.00069 -0.00762 -0.00693 3.13617 D3 -1.07939 -0.00012 0.00015 -0.01150 -0.01135 -1.09074 D4 -1.15514 -0.00018 -0.00047 -0.01114 -0.01161 -1.16675 D5 1.03254 0.00012 0.00050 -0.00866 -0.00816 1.02438 D6 3.09324 -0.00021 -0.00004 -0.01254 -0.01258 3.08066 D7 3.03631 -0.00012 -0.00052 -0.01000 -0.01051 3.02580 D8 -1.05920 0.00018 0.00045 -0.00752 -0.00707 -1.06627 D9 1.00150 -0.00015 -0.00008 -0.01140 -0.01148 0.99002 D10 -1.05651 -0.00018 -0.00010 0.00315 0.00305 -1.05346 D11 -3.05846 0.00013 0.00056 0.00714 0.00770 -3.05076 D12 1.09049 -0.00001 0.00028 0.00538 0.00566 1.09615 D13 3.04702 -0.00018 -0.00095 0.00265 0.00170 3.04872 D14 1.04507 0.00013 -0.00028 0.00664 0.00636 1.05143 D15 -1.08917 -0.00002 -0.00057 0.00488 0.00431 -1.08485 D16 0.94628 -0.00009 -0.00065 0.00426 0.00361 0.94989 D17 -1.05567 0.00023 0.00001 0.00825 0.00827 -1.04740 D18 3.09328 0.00008 -0.00027 0.00649 0.00622 3.09950 D19 -1.04977 -0.00006 -0.00068 0.01384 0.01316 -1.03660 D20 3.13458 -0.00015 -0.00081 0.01269 0.01188 -3.13672 D21 1.04622 -0.00011 -0.00065 0.01290 0.01225 1.05847 D22 1.13802 0.00018 0.00029 0.01623 0.01652 1.15454 D23 -0.96082 0.00009 0.00016 0.01508 0.01524 -0.94558 D24 -3.04918 0.00013 0.00033 0.01528 0.01561 -3.03357 D25 -3.06092 0.00016 -0.00001 0.01641 0.01640 -3.04451 D26 1.12343 0.00007 -0.00014 0.01526 0.01512 1.13855 D27 -0.96493 0.00011 0.00003 0.01546 0.01549 -0.94945 D28 -3.07643 0.00019 0.00004 0.00192 0.00196 -3.07446 D29 1.12612 0.00001 -0.00004 -0.00028 -0.00031 1.12580 D30 -0.99905 -0.00020 -0.00018 -0.00139 -0.00158 -1.00063 D31 1.04345 0.00000 -0.00027 0.00398 0.00371 1.04716 D32 -1.04037 0.00003 -0.00007 0.00413 0.00405 -1.03632 D33 3.13793 -0.00001 -0.00014 0.00368 0.00354 3.14148 D34 -3.11847 0.00029 0.00011 0.00764 0.00775 -3.11073 D35 1.08089 0.00032 0.00030 0.00779 0.00809 1.08898 D36 -1.02399 0.00028 0.00024 0.00735 0.00758 -1.01641 D37 -1.07984 -0.00028 -0.00058 0.00085 0.00028 -1.07957 D38 3.11952 -0.00025 -0.00039 0.00100 0.00062 3.12014 D39 1.01464 -0.00029 -0.00045 0.00055 0.00011 1.01475 D40 -1.06079 0.00028 -0.00010 0.00535 0.00524 -1.05555 D41 1.11083 -0.00043 0.00012 -0.00611 -0.00597 1.10486 D42 3.12823 0.00013 -0.00015 0.00276 0.00261 3.13084 D43 1.06169 0.00041 0.00020 0.00605 0.00624 1.06793 D44 -3.04988 -0.00030 0.00042 -0.00540 -0.00497 -3.05485 D45 -1.03248 0.00025 0.00015 0.00346 0.00361 -1.02887 D46 3.09885 0.00019 -0.00030 0.00448 0.00417 3.10302 D47 -1.01271 -0.00052 -0.00008 -0.00697 -0.00704 -1.01976 D48 1.00468 0.00003 -0.00035 0.00189 0.00154 1.00623 D49 1.30999 0.00004 0.00116 -0.01158 -0.01043 1.29956 D50 -0.83406 -0.00014 0.00081 -0.01177 -0.01097 -0.84504 D51 -2.86720 -0.00010 0.00118 -0.01056 -0.00935 -2.87656 Item Value Threshold Converged? Maximum Force 0.004326 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.048309 0.001800 NO RMS Displacement 0.013019 0.001200 NO Predicted change in Energy=-1.118482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.055706 -1.374251 1.600676 2 6 0 2.100071 -0.297516 1.439928 3 1 0 1.383530 0.186838 2.101169 4 1 0 3.097988 0.047236 1.705877 5 6 0 1.817677 0.032373 -0.017500 6 6 0 0.489274 -0.574895 -0.494318 7 1 0 0.570207 -1.658309 -0.380894 8 1 0 0.396847 -0.378852 -1.567932 9 6 0 -0.767252 -0.073260 0.208743 10 1 0 -0.881132 1.002840 0.079568 11 1 0 -0.713884 -0.274618 1.278993 12 6 0 -2.001773 -0.745987 -0.350851 13 1 0 -2.129040 -0.546727 -1.414003 14 1 0 -1.993179 -1.821089 -0.175668 15 6 0 1.869824 1.538688 -0.251851 16 1 0 1.141866 2.067376 0.362201 17 1 0 1.662064 1.775298 -1.297765 18 1 0 2.861734 1.913745 -0.004546 19 8 0 2.874272 -0.596338 -0.746326 20 1 0 2.783002 -0.371786 -1.673148 21 8 0 -3.198528 -0.287071 0.319882 22 8 0 -3.526734 0.915913 -0.054741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089571 0.000000 3 H 1.771811 1.088701 0.000000 4 H 1.765798 1.088770 1.764967 0.000000 5 C 2.157254 1.520747 2.168203 2.146962 0.000000 6 C 2.735266 2.532374 2.848945 3.468904 1.536485 7 H 2.492793 2.740006 3.197921 3.695020 2.132286 8 H 3.712507 3.457573 3.841334 4.265622 2.142826 9 C 3.405752 3.128522 2.876594 4.146807 2.596960 10 H 4.073002 3.525489 3.143473 4.403572 2.869633 11 H 2.997216 2.818646 2.299578 3.849179 2.860759 12 C 4.546022 4.498127 4.282854 5.555798 3.912182 13 H 5.223523 5.108073 5.023216 6.116230 4.226364 14 H 4.443932 4.656836 4.540696 5.740280 4.240632 15 C 3.457112 2.507344 2.756934 2.750548 1.525327 16 H 3.770109 2.769904 2.572710 3.116544 2.177643 17 H 4.298322 3.461700 3.762119 3.750992 2.168197 18 H 3.746644 2.748875 3.098602 2.542680 2.151693 19 O 2.604538 2.338459 3.308157 2.545100 1.429286 20 H 3.500259 3.187970 4.063994 3.419445 1.958664 21 O 5.516282 5.415696 4.938910 6.455916 5.037677 22 O 6.256907 5.947048 5.412041 6.909508 5.417080 6 7 8 9 10 6 C 0.000000 7 H 1.092337 0.000000 8 H 1.095272 1.753888 0.000000 9 C 1.524727 2.156119 2.145946 0.000000 10 H 2.167165 3.065962 2.501311 1.089792 0.000000 11 H 2.163883 2.513706 3.057707 1.090334 1.760253 12 C 2.501034 2.729161 2.714674 1.513192 2.121201 13 H 2.775281 3.096590 2.536135 2.170701 2.487808 14 H 2.795909 2.576735 3.119402 2.169233 3.045713 15 C 2.536127 3.453469 2.752941 3.124851 2.822185 16 H 2.853261 3.841838 3.203825 2.872387 2.303397 17 H 2.746701 3.717857 2.512792 3.404161 2.993590 18 H 3.473007 4.260552 3.711582 4.142852 3.853034 19 O 2.398371 2.563209 2.619155 3.800851 4.164436 20 H 2.586905 2.867319 2.388484 4.029260 4.288063 21 O 3.787565 4.071210 4.061895 2.443188 2.663071 22 O 4.306281 4.849528 4.400073 2.943234 2.650435 11 12 13 14 15 11 H 0.000000 12 C 2.130080 0.000000 13 H 3.054332 1.089125 0.000000 14 H 2.478751 1.089316 1.782114 0.000000 15 C 3.508149 4.496533 4.657303 5.120224 0.000000 16 H 3.125580 4.278542 4.548326 5.023741 1.089264 17 H 4.060414 4.547222 4.447222 5.249181 1.092284 18 H 4.384228 5.554080 5.740063 6.127679 1.088905 19 O 4.132830 4.894345 5.047909 5.051509 2.410758 20 H 4.577422 4.978210 4.921983 5.211029 2.550272 21 O 2.663364 1.446619 2.053676 2.012871 5.417423 22 O 3.332917 2.274883 2.437305 3.139681 5.435948 16 17 18 19 20 16 H 0.000000 17 H 1.763917 0.000000 18 H 1.765234 1.769404 0.000000 19 O 3.365329 2.719961 2.617425 0.000000 20 H 3.575680 2.450996 2.830916 0.957994 0.000000 21 O 4.938040 5.522273 6.455666 6.173439 6.305398 22 O 4.826544 5.404375 6.466120 6.613476 6.640043 21 22 21 O 0.000000 22 O 1.302011 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.049565 -1.358685 1.615073 2 6 0 2.092814 -0.283406 1.444570 3 1 0 1.375213 0.206114 2.100840 4 1 0 3.090131 0.064905 1.708120 5 6 0 1.811150 0.032886 -0.016010 6 6 0 0.483809 -0.580232 -0.488281 7 1 0 0.565902 -1.662475 -0.364945 8 1 0 0.391974 -0.394070 -1.563702 9 6 0 -0.773828 -0.073677 0.209245 10 1 0 -0.888846 1.001071 0.070200 11 1 0 -0.721042 -0.265228 1.281322 12 6 0 -2.007148 -0.752893 -0.345132 13 1 0 -2.133835 -0.563460 -1.410148 14 1 0 -1.997450 -1.826347 -0.160169 15 6 0 1.861743 1.537065 -0.264016 16 1 0 1.132710 2.070475 0.344655 17 1 0 1.654506 1.763911 -1.312195 18 1 0 2.853032 1.915504 -0.019389 19 8 0 2.869021 -0.601207 -0.738294 20 1 0 2.778198 -0.385201 -1.667188 21 8 0 -3.204940 -0.289281 0.320500 22 8 0 -3.534244 0.909866 -0.065297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5250643 0.6354732 0.6203804 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.0644956502 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.0498599666 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001529 -0.000590 0.000325 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.045492081 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000030744 -0.000256773 0.000120618 2 6 -0.000238180 -0.000072686 0.000066358 3 1 -0.000275607 0.000093268 0.000173265 4 1 0.000240617 0.000084462 0.000033596 5 6 0.000762871 -0.000414802 -0.000419075 6 6 -0.000149001 0.000178074 0.000203492 7 1 0.000098851 -0.000331888 -0.000010645 8 1 0.000069489 0.000049679 -0.000303200 9 6 0.000377685 0.000179965 -0.000043305 10 1 0.000132280 0.000436154 0.000062983 11 1 0.000090261 0.000034570 0.000420897 12 6 -0.000806455 0.000368376 0.000386128 13 1 0.000054590 -0.000030172 -0.000541813 14 1 -0.000243796 -0.000165055 0.000073556 15 6 -0.000389408 0.000222039 0.000013247 16 1 -0.000287209 0.000195419 0.000140719 17 1 -0.000028949 0.000111103 -0.000243480 18 1 0.000248733 0.000023650 0.000094006 19 8 -0.000250179 -0.000148285 0.000485995 20 1 0.000053596 0.000035503 -0.000580032 21 8 0.000195618 -0.000169395 -0.000179182 22 8 0.000313447 -0.000423206 0.000045870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806455 RMS 0.000275184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670695 RMS 0.000209884 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.98D-05 DEPred=-1.12D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 5.0670D-01 2.0510D-01 Trust test= 8.93D-01 RLast= 6.84D-02 DXMaxT set to 3.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00282 0.00300 0.00366 0.00450 Eigenvalues --- 0.00852 0.01114 0.03152 0.03741 0.04083 Eigenvalues --- 0.04766 0.04873 0.04962 0.05415 0.05438 Eigenvalues --- 0.05529 0.05617 0.05717 0.06027 0.06796 Eigenvalues --- 0.08057 0.08872 0.11697 0.11958 0.12571 Eigenvalues --- 0.13923 0.15753 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.16228 0.16668 Eigenvalues --- 0.21775 0.21915 0.22831 0.25957 0.28518 Eigenvalues --- 0.28931 0.29305 0.30236 0.30943 0.33655 Eigenvalues --- 0.33976 0.34012 0.34176 0.34240 0.34266 Eigenvalues --- 0.34302 0.34334 0.34364 0.34378 0.34434 Eigenvalues --- 0.35413 0.38234 0.38775 0.53322 0.54700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.38952162D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91578 0.08422 Iteration 1 RMS(Cart)= 0.00465760 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00027 0.00004 0.00061 0.00065 2.05965 R2 2.05735 0.00033 0.00011 0.00062 0.00073 2.05808 R3 2.05748 0.00026 0.00005 0.00055 0.00060 2.05808 R4 2.87379 0.00036 -0.00025 0.00166 0.00141 2.87521 R5 2.90354 -0.00020 -0.00049 0.00040 -0.00009 2.90344 R6 2.88245 0.00053 -0.00028 0.00225 0.00198 2.88443 R7 2.70096 -0.00005 0.00028 -0.00075 -0.00047 2.70049 R8 2.06422 0.00034 0.00004 0.00079 0.00084 2.06506 R9 2.06976 0.00030 0.00005 0.00070 0.00074 2.07051 R10 2.88132 0.00009 -0.00019 0.00068 0.00048 2.88180 R11 2.05941 0.00041 0.00011 0.00083 0.00094 2.06035 R12 2.06043 0.00041 0.00009 0.00088 0.00098 2.06141 R13 2.85952 0.00066 -0.00009 0.00219 0.00210 2.86162 R14 2.05815 0.00052 0.00002 0.00132 0.00134 2.05949 R15 2.05851 0.00017 0.00000 0.00044 0.00044 2.05895 R16 2.73371 -0.00067 0.00029 -0.00232 -0.00203 2.73168 R17 2.05841 0.00037 0.00012 0.00070 0.00082 2.05923 R18 2.06412 0.00026 0.00004 0.00060 0.00064 2.06476 R19 2.05773 0.00026 0.00006 0.00054 0.00060 2.05833 R20 1.81035 0.00056 0.00013 0.00066 0.00078 1.81113 R21 2.46044 -0.00048 0.00067 -0.00223 -0.00156 2.45888 A1 1.89995 -0.00005 0.00008 -0.00048 -0.00040 1.89955 A2 1.89041 -0.00004 0.00009 -0.00041 -0.00031 1.89009 A3 1.92645 0.00014 -0.00010 0.00099 0.00089 1.92733 A4 1.89021 0.00006 0.00021 -0.00014 0.00007 1.89028 A5 1.94266 -0.00005 -0.00020 0.00013 -0.00007 1.94259 A6 1.91304 -0.00005 -0.00007 -0.00013 -0.00020 1.91285 A7 1.95220 -0.00011 -0.00018 -0.00183 -0.00201 1.95019 A8 1.93384 0.00008 0.00013 -0.00058 -0.00045 1.93338 A9 1.82967 0.00003 0.00005 0.00154 0.00159 1.83127 A10 1.95216 -0.00019 -0.00019 -0.00190 -0.00210 1.95006 A11 1.88287 0.00005 -0.00002 0.00086 0.00085 1.88372 A12 1.90792 0.00017 0.00023 0.00231 0.00254 1.91047 A13 1.87101 0.00014 0.00005 0.00017 0.00022 1.87123 A14 1.88222 0.00012 0.00005 -0.00023 -0.00017 1.88204 A15 2.02569 -0.00059 -0.00080 -0.00090 -0.00170 2.02399 A16 1.86039 -0.00010 0.00030 -0.00041 -0.00011 1.86028 A17 1.91717 0.00024 0.00022 0.00091 0.00113 1.91831 A18 1.90028 0.00022 0.00025 0.00045 0.00071 1.90099 A19 1.93513 -0.00006 -0.00003 -0.00065 -0.00068 1.93445 A20 1.92999 0.00002 0.00000 -0.00027 -0.00026 1.92972 A21 1.93429 -0.00014 -0.00024 0.00019 -0.00005 1.93425 A22 1.87949 -0.00008 0.00004 -0.00106 -0.00103 1.87847 A23 1.88589 0.00018 0.00015 0.00133 0.00148 1.88737 A24 1.89740 0.00008 0.00009 0.00048 0.00057 1.89797 A25 1.95518 -0.00010 0.00024 -0.00058 -0.00035 1.95483 A26 1.95289 0.00019 0.00042 -0.00003 0.00039 1.95328 A27 1.94167 0.00012 -0.00054 0.00174 0.00120 1.94287 A28 1.91609 -0.00005 0.00034 -0.00133 -0.00099 1.91510 A29 1.87328 0.00011 -0.00001 0.00150 0.00149 1.87477 A30 1.81837 -0.00027 -0.00051 -0.00129 -0.00180 1.81657 A31 1.94965 0.00005 -0.00016 0.00065 0.00049 1.95013 A32 1.93321 0.00009 -0.00008 0.00068 0.00059 1.93381 A33 1.91388 -0.00012 -0.00005 -0.00062 -0.00067 1.91321 A34 1.88341 -0.00006 0.00005 -0.00040 -0.00036 1.88305 A35 1.88974 0.00004 0.00017 -0.00014 0.00003 1.88977 A36 1.89244 0.00001 0.00009 -0.00020 -0.00011 1.89233 A37 1.89631 0.00027 -0.00060 0.00283 0.00223 1.89854 A38 1.94791 -0.00051 -0.00126 0.00091 -0.00036 1.94755 D1 0.94504 0.00011 0.00087 0.00508 0.00596 0.95100 D2 3.13617 -0.00016 0.00058 0.00076 0.00135 3.13751 D3 -1.09074 0.00010 0.00096 0.00407 0.00503 -1.08571 D4 -1.16675 0.00012 0.00098 0.00494 0.00591 -1.16083 D5 1.02438 -0.00015 0.00069 0.00062 0.00130 1.02568 D6 3.08066 0.00010 0.00106 0.00393 0.00499 3.08564 D7 3.02580 0.00012 0.00089 0.00511 0.00600 3.03179 D8 -1.06627 -0.00015 0.00060 0.00079 0.00139 -1.06488 D9 0.99002 0.00010 0.00097 0.00410 0.00507 0.99508 D10 -1.05346 -0.00004 -0.00026 0.00145 0.00119 -1.05227 D11 -3.05076 -0.00005 -0.00065 0.00195 0.00130 -3.04946 D12 1.09615 -0.00003 -0.00048 0.00215 0.00168 1.09783 D13 3.04872 0.00009 -0.00014 0.00508 0.00494 3.05366 D14 1.05143 0.00008 -0.00054 0.00558 0.00505 1.05647 D15 -1.08485 0.00010 -0.00036 0.00579 0.00542 -1.07943 D16 0.94989 -0.00003 -0.00030 0.00283 0.00252 0.95242 D17 -1.04740 -0.00004 -0.00070 0.00332 0.00263 -1.04477 D18 3.09950 -0.00002 -0.00052 0.00353 0.00301 3.10251 D19 -1.03660 0.00011 -0.00111 -0.00187 -0.00298 -1.03958 D20 -3.13672 0.00010 -0.00100 -0.00226 -0.00326 -3.13998 D21 1.05847 0.00011 -0.00103 -0.00204 -0.00307 1.05540 D22 1.15454 -0.00011 -0.00139 -0.00615 -0.00754 1.14701 D23 -0.94558 -0.00012 -0.00128 -0.00654 -0.00782 -0.95340 D24 -3.03357 -0.00011 -0.00131 -0.00632 -0.00763 -3.04120 D25 -3.04451 -0.00006 -0.00138 -0.00475 -0.00613 -3.05065 D26 1.13855 -0.00007 -0.00127 -0.00514 -0.00641 1.13214 D27 -0.94945 -0.00006 -0.00130 -0.00492 -0.00622 -0.95567 D28 -3.07446 -0.00010 -0.00017 -0.00172 -0.00189 -3.07635 D29 1.12580 -0.00002 0.00003 -0.00082 -0.00080 1.12500 D30 -1.00063 0.00009 0.00013 -0.00042 -0.00028 -1.00091 D31 1.04716 -0.00007 -0.00031 0.00135 0.00104 1.04820 D32 -1.03632 0.00005 -0.00034 0.00327 0.00293 -1.03339 D33 3.14148 0.00002 -0.00030 0.00272 0.00242 -3.13929 D34 -3.11073 -0.00013 -0.00065 0.00165 0.00099 -3.10973 D35 1.08898 -0.00001 -0.00068 0.00357 0.00289 1.09186 D36 -1.01641 -0.00003 -0.00064 0.00301 0.00238 -1.01404 D37 -1.07957 0.00001 -0.00002 0.00193 0.00190 -1.07766 D38 3.12014 0.00013 -0.00005 0.00385 0.00380 3.12393 D39 1.01475 0.00010 -0.00001 0.00329 0.00328 1.01803 D40 -1.05555 0.00007 -0.00044 0.00242 0.00198 -1.05357 D41 1.10486 0.00006 0.00050 0.00021 0.00071 1.10557 D42 3.13084 -0.00008 -0.00022 -0.00031 -0.00053 3.13031 D43 1.06793 0.00002 -0.00053 0.00259 0.00207 1.06999 D44 -3.05485 0.00002 0.00042 0.00038 0.00080 -3.05405 D45 -1.02887 -0.00012 -0.00030 -0.00014 -0.00044 -1.02931 D46 3.10302 0.00007 -0.00035 0.00231 0.00196 3.10498 D47 -1.01976 0.00007 0.00059 0.00010 0.00069 -1.01906 D48 1.00623 -0.00008 -0.00013 -0.00042 -0.00055 1.00568 D49 1.29956 -0.00007 0.00088 -0.00517 -0.00429 1.29527 D50 -0.84504 -0.00009 0.00092 -0.00653 -0.00560 -0.85064 D51 -2.87656 0.00005 0.00079 -0.00507 -0.00428 -2.88084 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.017254 0.001800 NO RMS Displacement 0.004661 0.001200 NO Predicted change in Energy=-1.133601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059456 -1.377525 1.598906 2 6 0 2.098798 -0.300103 1.439111 3 1 0 1.377703 0.179840 2.099253 4 1 0 3.094535 0.049311 1.708430 5 6 0 1.818876 0.031028 -0.019292 6 6 0 0.490349 -0.576100 -0.495787 7 1 0 0.570400 -1.659865 -0.380841 8 1 0 0.398666 -0.381452 -1.570120 9 6 0 -0.764986 -0.070599 0.207188 10 1 0 -0.876887 1.005801 0.074614 11 1 0 -0.709731 -0.267499 1.278698 12 6 0 -2.001701 -0.745097 -0.348418 13 1 0 -2.128994 -0.551249 -1.413291 14 1 0 -1.994381 -1.819667 -0.168513 15 6 0 1.866346 1.538990 -0.250834 16 1 0 1.132736 2.064340 0.360116 17 1 0 1.663768 1.777337 -1.297725 18 1 0 2.855825 1.917005 0.003014 19 8 0 2.875789 -0.596143 -0.748499 20 1 0 2.785635 -0.372541 -1.676088 21 8 0 -3.197176 -0.284526 0.321145 22 8 0 -3.522485 0.918321 -0.053572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089918 0.000000 3 H 1.772151 1.089087 0.000000 4 H 1.766138 1.089089 1.765586 0.000000 5 C 2.158811 1.521494 2.169104 2.147711 0.000000 6 C 2.737173 2.531227 2.844833 3.468644 1.536436 7 H 2.493271 2.738097 3.191726 3.695618 2.132728 8 H 3.713907 3.457244 3.838992 4.266398 2.142942 9 C 3.409165 3.125950 2.869450 4.142947 2.595759 10 H 4.077477 3.524477 3.140788 4.399593 2.868124 11 H 3.000514 2.813295 2.287094 3.841546 2.857927 12 C 4.548080 4.495261 4.273988 5.552777 3.912480 13 H 5.224861 5.106222 5.016910 6.114824 4.227051 14 H 4.444418 4.652703 4.528989 5.736990 4.241257 15 C 3.459030 2.508428 2.758436 2.750692 1.526373 16 H 3.773571 2.772741 2.576033 3.118805 2.179242 17 H 4.301185 3.463420 3.764743 3.751018 2.169803 18 H 3.746332 2.747914 3.097871 2.540415 2.152364 19 O 2.605238 2.340298 3.310000 2.549698 1.429039 20 H 3.501844 3.190839 4.067013 3.424666 1.960220 21 O 5.519012 5.412710 4.930195 6.451483 5.037484 22 O 6.257767 5.942346 5.402948 6.902520 5.414665 6 7 8 9 10 6 C 0.000000 7 H 1.092780 0.000000 8 H 1.095666 1.754486 0.000000 9 C 1.524983 2.157499 2.146984 0.000000 10 H 2.167280 3.067223 2.501331 1.090291 0.000000 11 H 2.164307 2.516244 3.058969 1.090851 1.760412 12 C 2.502118 2.730121 2.717822 1.514302 2.123630 13 H 2.775499 3.095435 2.538207 2.171980 2.491192 14 H 2.797758 2.578511 3.124042 2.170669 3.048142 15 C 2.535148 3.453846 2.753670 3.118409 2.813457 16 H 2.849062 3.838612 3.201026 2.860542 2.289236 17 H 2.749306 3.721625 2.516953 3.402716 2.988898 18 H 3.472729 4.261985 3.714200 4.135520 3.842988 19 O 2.398872 2.565442 2.618642 3.800628 4.162489 20 H 2.588993 2.870912 2.389336 4.030485 4.287056 21 O 3.788170 4.071728 4.064032 2.444238 2.666357 22 O 4.304844 4.848284 4.400540 2.941047 2.650145 11 12 13 14 15 11 H 0.000000 12 C 2.131852 0.000000 13 H 3.056408 1.089833 0.000000 14 H 2.480720 1.089551 1.782268 0.000000 15 C 3.498434 4.493147 4.656517 5.117868 0.000000 16 H 3.110618 4.268448 4.541493 5.014361 1.089696 17 H 4.056206 4.549673 4.452046 5.253153 1.092624 18 H 4.371797 5.550301 5.739914 6.125082 1.089220 19 O 4.132007 4.896137 5.048942 5.054893 2.413595 20 H 4.578141 4.981977 4.924894 5.216848 2.555463 21 O 2.665442 1.445544 2.054366 2.010756 5.412174 22 O 3.330570 2.273032 2.439321 3.137658 5.428042 16 17 18 19 20 16 H 0.000000 17 H 1.764313 0.000000 18 H 1.765861 1.769866 0.000000 19 O 3.368298 2.721039 2.623182 0.000000 20 H 3.580026 2.454327 2.840129 0.958408 0.000000 21 O 4.926137 5.522753 6.448780 6.174313 6.307988 22 O 4.812024 5.402133 6.456268 6.611689 6.640125 21 22 21 O 0.000000 22 O 1.301185 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.052775 -1.360110 1.615212 2 6 0 2.090293 -0.284191 1.445178 3 1 0 1.367426 0.200667 2.099767 4 1 0 3.085014 0.069671 1.712436 5 6 0 1.811664 0.032457 -0.016685 6 6 0 0.484914 -0.581719 -0.489078 7 1 0 0.566859 -1.664183 -0.363674 8 1 0 0.394276 -0.397520 -1.565340 9 6 0 -0.772296 -0.071910 0.207406 10 1 0 -0.886055 1.002959 0.064405 11 1 0 -0.718078 -0.258457 1.280819 12 6 0 -2.007005 -0.754034 -0.343332 13 1 0 -2.133263 -0.570612 -1.410173 14 1 0 -1.997893 -1.826821 -0.153155 15 6 0 1.856593 1.538225 -0.262567 16 1 0 1.121190 2.067994 0.342383 17 1 0 1.654942 1.766173 -1.311949 18 1 0 2.845022 1.920528 -0.011061 19 8 0 2.870717 -0.599644 -0.738493 20 1 0 2.781361 -0.385087 -1.668293 21 8 0 -3.204226 -0.289360 0.320248 22 8 0 -3.531311 0.909233 -0.066369 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5228356 0.6360244 0.6208583 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.0902099216 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.0755699616 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000129 -0.000188 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.045502678 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000002595 -0.000036720 -0.000027237 2 6 0.000095051 0.000008706 -0.000069409 3 1 -0.000043209 0.000029669 -0.000026127 4 1 0.000068010 0.000014225 0.000033884 5 6 0.000122411 -0.000092946 -0.000182317 6 6 -0.000154034 -0.000016402 -0.000033398 7 1 -0.000003462 -0.000055510 -0.000014561 8 1 -0.000001437 0.000010898 -0.000052666 9 6 0.000061361 0.000024961 -0.000038886 10 1 -0.000034116 0.000006346 -0.000009579 11 1 -0.000025819 -0.000004508 0.000053476 12 6 -0.000112265 0.000086448 0.000116811 13 1 0.000040060 0.000000946 -0.000082843 14 1 0.000000458 -0.000037133 0.000017600 15 6 0.000049654 0.000003523 0.000019056 16 1 -0.000009754 -0.000032441 0.000036163 17 1 -0.000002253 -0.000030144 -0.000037442 18 1 0.000076191 0.000031992 -0.000000783 19 8 -0.000160882 0.000099764 0.000413866 20 1 -0.000089338 0.000069262 -0.000077564 21 8 0.000181388 -0.000513049 0.000094072 22 8 -0.000060609 0.000432112 -0.000132116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513049 RMS 0.000118155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452435 RMS 0.000073148 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-1.13D-05 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.0670D-01 8.6555D-02 Trust test= 9.35D-01 RLast= 2.89D-02 DXMaxT set to 3.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00277 0.00305 0.00363 0.00449 Eigenvalues --- 0.00816 0.01113 0.03161 0.03739 0.04307 Eigenvalues --- 0.04780 0.04893 0.04928 0.05404 0.05434 Eigenvalues --- 0.05530 0.05618 0.05715 0.06076 0.06903 Eigenvalues --- 0.08144 0.08862 0.11719 0.11951 0.12560 Eigenvalues --- 0.13779 0.15925 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16069 0.16203 0.16592 0.16748 Eigenvalues --- 0.21569 0.22095 0.22919 0.25998 0.27800 Eigenvalues --- 0.28959 0.29451 0.29583 0.30727 0.33528 Eigenvalues --- 0.33841 0.33977 0.34107 0.34190 0.34264 Eigenvalues --- 0.34289 0.34313 0.34352 0.34368 0.34386 Eigenvalues --- 0.34642 0.37519 0.39902 0.53559 0.58887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.83769637D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92473 0.06287 0.01241 Iteration 1 RMS(Cart)= 0.00156656 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 0.00003 -0.00004 0.00019 0.00015 2.05979 R2 2.05808 0.00003 -0.00004 0.00018 0.00014 2.05821 R3 2.05808 0.00008 -0.00004 0.00030 0.00026 2.05834 R4 2.87521 -0.00007 -0.00014 0.00008 -0.00006 2.87514 R5 2.90344 0.00014 -0.00006 0.00056 0.00050 2.90394 R6 2.88443 -0.00003 -0.00019 0.00031 0.00012 2.88454 R7 2.70049 -0.00043 0.00008 -0.00113 -0.00105 2.69944 R8 2.06506 0.00005 -0.00006 0.00028 0.00022 2.06528 R9 2.07051 0.00005 -0.00005 0.00027 0.00022 2.07073 R10 2.88180 -0.00003 -0.00006 0.00002 -0.00004 2.88176 R11 2.06035 0.00001 -0.00005 0.00017 0.00012 2.06047 R12 2.06141 0.00005 -0.00006 0.00029 0.00023 2.06164 R13 2.86162 -0.00003 -0.00017 0.00028 0.00011 2.86172 R14 2.05949 0.00008 -0.00010 0.00043 0.00033 2.05981 R15 2.05895 0.00004 -0.00003 0.00018 0.00015 2.05911 R16 2.73168 -0.00014 0.00020 -0.00073 -0.00054 2.73115 R17 2.05923 0.00001 -0.00004 0.00015 0.00011 2.05933 R18 2.06476 0.00003 -0.00004 0.00019 0.00014 2.06491 R19 2.05833 0.00008 -0.00004 0.00031 0.00027 2.05860 R20 1.81113 0.00010 -0.00004 0.00029 0.00025 1.81138 R21 2.45888 0.00045 0.00022 0.00033 0.00054 2.45943 A1 1.89955 0.00005 0.00004 0.00009 0.00014 1.89969 A2 1.89009 0.00000 0.00004 -0.00001 0.00002 1.89012 A3 1.92733 -0.00004 -0.00008 -0.00008 -0.00016 1.92718 A4 1.89028 0.00002 0.00003 0.00014 0.00016 1.89045 A5 1.94259 -0.00007 -0.00002 -0.00042 -0.00045 1.94214 A6 1.91285 0.00005 0.00001 0.00029 0.00030 1.91315 A7 1.95019 0.00004 0.00012 0.00021 0.00034 1.95053 A8 1.93338 -0.00002 0.00005 -0.00015 -0.00009 1.93329 A9 1.83127 -0.00004 -0.00011 -0.00050 -0.00061 1.83066 A10 1.95006 0.00003 0.00013 0.00024 0.00037 1.95043 A11 1.88372 0.00000 -0.00007 0.00013 0.00006 1.88378 A12 1.91047 -0.00001 -0.00016 0.00002 -0.00014 1.91033 A13 1.87123 -0.00001 -0.00001 -0.00002 -0.00003 1.87119 A14 1.88204 -0.00001 0.00002 -0.00002 0.00000 1.88204 A15 2.02399 0.00004 0.00001 0.00007 0.00008 2.02407 A16 1.86028 0.00000 0.00005 -0.00020 -0.00015 1.86013 A17 1.91831 -0.00001 -0.00005 0.00006 0.00001 1.91832 A18 1.90099 -0.00001 -0.00002 0.00009 0.00007 1.90106 A19 1.93445 0.00004 0.00005 0.00010 0.00015 1.93460 A20 1.92972 0.00005 0.00002 0.00033 0.00035 1.93008 A21 1.93425 -0.00009 -0.00003 -0.00041 -0.00045 1.93380 A22 1.87847 -0.00002 0.00008 -0.00008 0.00000 1.87846 A23 1.88737 0.00001 -0.00009 0.00010 0.00001 1.88738 A24 1.89797 0.00001 -0.00003 -0.00003 -0.00006 1.89791 A25 1.95483 -0.00004 0.00006 -0.00043 -0.00037 1.95447 A26 1.95328 0.00002 0.00003 0.00007 0.00010 1.95338 A27 1.94287 -0.00002 -0.00017 0.00023 0.00006 1.94293 A28 1.91510 0.00001 0.00012 -0.00022 -0.00010 1.91500 A29 1.87477 0.00005 -0.00011 0.00059 0.00048 1.87525 A30 1.81657 0.00000 0.00006 -0.00020 -0.00014 1.81643 A31 1.95013 -0.00006 -0.00006 -0.00020 -0.00026 1.94987 A32 1.93381 -0.00005 -0.00006 -0.00018 -0.00024 1.93357 A33 1.91321 0.00003 0.00004 0.00009 0.00013 1.91334 A34 1.88305 0.00005 0.00003 0.00019 0.00022 1.88328 A35 1.88977 0.00002 0.00002 0.00013 0.00015 1.88993 A36 1.89233 0.00001 0.00002 -0.00002 0.00001 1.89233 A37 1.89854 -0.00017 -0.00026 -0.00050 -0.00076 1.89778 A38 1.94755 -0.00010 -0.00016 -0.00022 -0.00038 1.94717 D1 0.95100 -0.00002 -0.00032 0.00082 0.00050 0.95150 D2 3.13751 0.00003 -0.00002 0.00119 0.00117 3.13868 D3 -1.08571 -0.00002 -0.00024 0.00085 0.00061 -1.08510 D4 -1.16083 -0.00001 -0.00030 0.00104 0.00074 -1.16010 D5 1.02568 0.00004 0.00000 0.00140 0.00140 1.02708 D6 3.08564 -0.00001 -0.00022 0.00106 0.00085 3.08649 D7 3.03179 -0.00002 -0.00032 0.00094 0.00062 3.03242 D8 -1.06488 0.00003 -0.00002 0.00131 0.00129 -1.06359 D9 0.99508 -0.00001 -0.00024 0.00097 0.00073 0.99582 D10 -1.05227 0.00001 -0.00013 -0.00057 -0.00070 -1.05297 D11 -3.04946 0.00002 -0.00019 -0.00032 -0.00051 -3.04997 D12 1.09783 0.00001 -0.00020 -0.00046 -0.00066 1.09717 D13 3.05366 -0.00001 -0.00039 -0.00072 -0.00112 3.05255 D14 1.05647 0.00000 -0.00046 -0.00047 -0.00093 1.05555 D15 -1.07943 -0.00001 -0.00046 -0.00061 -0.00107 -1.08050 D16 0.95242 -0.00002 -0.00023 -0.00098 -0.00122 0.95120 D17 -1.04477 -0.00001 -0.00030 -0.00072 -0.00102 -1.04580 D18 3.10251 -0.00002 -0.00030 -0.00087 -0.00117 3.10134 D19 -1.03958 -0.00004 0.00006 0.00083 0.00090 -1.03869 D20 -3.13998 -0.00004 0.00010 0.00085 0.00095 -3.13903 D21 1.05540 -0.00003 0.00008 0.00093 0.00101 1.05640 D22 1.14701 0.00002 0.00036 0.00118 0.00154 1.14855 D23 -0.95340 0.00002 0.00040 0.00120 0.00160 -0.95180 D24 -3.04120 0.00002 0.00038 0.00127 0.00166 -3.03955 D25 -3.05065 0.00003 0.00026 0.00151 0.00177 -3.04888 D26 1.13214 0.00004 0.00030 0.00153 0.00182 1.13396 D27 -0.95567 0.00004 0.00028 0.00160 0.00188 -0.95379 D28 -3.07635 0.00002 0.00012 -0.00032 -0.00020 -3.07655 D29 1.12500 0.00000 0.00006 -0.00037 -0.00031 1.12470 D30 -1.00091 -0.00003 0.00004 -0.00076 -0.00072 -1.00162 D31 1.04820 0.00003 -0.00012 0.00291 0.00278 1.05098 D32 -1.03339 -0.00001 -0.00027 0.00273 0.00246 -1.03093 D33 -3.13929 0.00001 -0.00023 0.00283 0.00260 -3.13669 D34 -3.10973 0.00003 -0.00017 0.00298 0.00281 -3.10692 D35 1.09186 -0.00001 -0.00032 0.00280 0.00249 1.09435 D36 -1.01404 0.00001 -0.00027 0.00290 0.00263 -1.01141 D37 -1.07766 0.00002 -0.00015 0.00282 0.00267 -1.07499 D38 3.12393 -0.00002 -0.00029 0.00264 0.00235 3.12628 D39 1.01803 0.00000 -0.00025 0.00274 0.00249 1.02052 D40 -1.05357 0.00002 -0.00021 0.00137 0.00115 -1.05242 D41 1.10557 0.00000 0.00002 0.00080 0.00082 1.10639 D42 3.13031 0.00000 0.00001 0.00074 0.00075 3.13106 D43 1.06999 0.00001 -0.00023 0.00130 0.00107 1.07106 D44 -3.05405 0.00000 0.00000 0.00073 0.00074 -3.05332 D45 -1.02931 0.00000 -0.00001 0.00067 0.00066 -1.02865 D46 3.10498 0.00001 -0.00020 0.00124 0.00104 3.10602 D47 -1.01906 0.00000 0.00004 0.00067 0.00071 -1.01836 D48 1.00568 -0.00001 0.00002 0.00061 0.00063 1.00631 D49 1.29527 -0.00004 0.00045 -0.00367 -0.00322 1.29205 D50 -0.85064 0.00000 0.00056 -0.00368 -0.00312 -0.85376 D51 -2.88084 -0.00003 0.00044 -0.00359 -0.00315 -2.88399 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006173 0.001800 NO RMS Displacement 0.001567 0.001200 NO Predicted change in Energy=-1.119303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.058900 -1.377939 1.598199 2 6 0 2.098306 -0.300357 1.438962 3 1 0 1.376693 0.179380 2.098807 4 1 0 3.094035 0.048998 1.708942 5 6 0 1.818625 0.031305 -0.019331 6 6 0 0.489681 -0.574950 -0.496617 7 1 0 0.569376 -1.658978 -0.382775 8 1 0 0.398211 -0.379296 -1.570903 9 6 0 -0.765567 -0.069770 0.206697 10 1 0 -0.878754 1.006410 0.072919 11 1 0 -0.709757 -0.265401 1.278536 12 6 0 -2.001754 -0.746359 -0.347693 13 1 0 -2.128765 -0.554515 -1.413141 14 1 0 -1.993572 -1.820694 -0.165939 15 6 0 1.867797 1.539330 -0.250514 16 1 0 1.135328 2.065225 0.361435 17 1 0 1.664411 1.777993 -1.297256 18 1 0 2.858127 1.916175 0.002367 19 8 0 2.875118 -0.596353 -0.747640 20 1 0 2.784897 -0.372489 -1.675294 21 8 0 -3.197415 -0.285886 0.320993 22 8 0 -3.521380 0.917780 -0.053262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089997 0.000000 3 H 1.772360 1.089160 0.000000 4 H 1.766329 1.089227 1.765859 0.000000 5 C 2.158727 1.521460 2.168810 2.148002 0.000000 6 C 2.737790 2.531707 2.844649 3.469361 1.536698 7 H 2.494379 2.739016 3.192111 3.696805 2.133019 8 H 3.714618 3.457722 3.838791 4.267117 2.143256 9 C 3.409575 3.126247 2.869048 4.143353 2.596027 10 H 4.079388 3.526556 3.142489 4.401847 2.869702 11 H 3.000898 2.812859 2.285596 3.840954 2.857482 12 C 4.546900 4.494613 4.272735 5.552424 3.912529 13 H 5.223288 5.105607 5.016036 6.114677 4.227030 14 H 4.441931 4.650871 4.526374 5.735388 4.240783 15 C 3.459006 2.508369 2.758615 2.750312 1.526435 16 H 3.773321 2.772069 2.575486 3.117287 2.179153 17 H 4.301069 3.463336 3.764517 3.751063 2.169746 18 H 3.746549 2.748481 3.099381 2.540551 2.152620 19 O 2.603852 2.339290 3.308972 2.549352 1.428483 20 H 3.500537 3.189860 4.065887 3.424365 1.959323 21 O 5.518395 5.412460 4.929458 6.451426 5.037567 22 O 6.255972 5.940662 5.400718 6.901005 5.413192 6 7 8 9 10 6 C 0.000000 7 H 1.092899 0.000000 8 H 1.095782 1.754574 0.000000 9 C 1.524961 2.157576 2.147103 0.000000 10 H 2.167414 3.067414 2.500594 1.090353 0.000000 11 H 2.164633 2.517577 3.059390 1.090974 1.760560 12 C 2.501761 2.728519 2.718605 1.514358 2.123733 13 H 2.774292 3.092161 2.537952 2.171903 2.491463 14 H 2.797815 2.577183 3.126048 2.170850 3.048342 15 C 2.535735 3.454355 2.753950 3.119752 2.816408 16 H 2.850199 3.839771 3.202024 2.862787 2.293655 17 H 2.749065 3.721310 2.516355 3.403072 2.990051 18 H 3.473360 4.262445 3.714237 4.137257 3.846678 19 O 2.398704 2.564906 2.619149 3.800347 4.163378 20 H 2.588105 2.869528 2.388978 4.029805 4.287184 21 O 3.787706 4.070551 4.064052 2.444105 2.666038 22 O 4.302722 4.845880 4.398731 2.938935 2.647122 11 12 13 14 15 11 H 0.000000 12 C 2.131947 0.000000 13 H 3.056517 1.090007 0.000000 14 H 2.480651 1.089631 1.782413 0.000000 15 C 3.498404 4.495247 4.659227 5.119286 0.000000 16 H 3.110824 4.271902 4.546038 5.016822 1.089751 17 H 4.055470 4.551350 4.454459 5.254642 1.092701 18 H 4.372376 5.552484 5.742566 6.126296 1.089364 19 O 4.131131 4.895543 5.048117 5.053863 2.413083 20 H 4.577028 4.981399 4.924016 5.216246 2.554628 21 O 2.665661 1.445261 2.054603 2.010466 5.414278 22 O 3.328487 2.272732 2.440553 3.137855 5.428487 16 17 18 19 20 16 H 0.000000 17 H 1.764565 0.000000 18 H 1.766121 1.770049 0.000000 19 O 3.367627 2.721288 2.622135 0.000000 20 H 3.579357 2.454175 2.838643 0.958539 0.000000 21 O 4.929707 5.524099 6.451371 6.173655 6.307195 22 O 4.813890 5.401844 6.457400 6.609837 6.638141 21 22 21 O 0.000000 22 O 1.301473 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.051802 -1.361410 1.614153 2 6 0 2.089729 -0.285301 1.444909 3 1 0 1.366498 0.199437 2.099305 4 1 0 3.084553 0.068132 1.712908 5 6 0 1.811446 0.032284 -0.016781 6 6 0 0.484082 -0.580500 -0.490110 7 1 0 0.565326 -1.663290 -0.366044 8 1 0 0.393718 -0.395032 -1.566295 9 6 0 -0.772880 -0.070756 0.206822 10 1 0 -0.887577 1.003947 0.062849 11 1 0 -0.718172 -0.256280 1.280512 12 6 0 -2.007275 -0.754445 -0.342831 13 1 0 -2.133186 -0.572761 -1.410188 14 1 0 -1.997648 -1.827021 -0.151039 15 6 0 1.858559 1.538161 -0.261977 16 1 0 1.124462 2.068590 0.344080 17 1 0 1.656175 1.766716 -1.311167 18 1 0 2.847964 1.918914 -0.011340 19 8 0 2.869877 -0.600478 -0.737821 20 1 0 2.780526 -0.385431 -1.667643 21 8 0 -3.204534 -0.289636 0.319970 22 8 0 -3.529893 0.909969 -0.065933 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5227749 0.6361518 0.6209303 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.1046939007 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.0900539812 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000011 0.000126 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.045503813 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000000906 0.000016915 -0.000020362 2 6 -0.000022103 0.000027660 0.000039604 3 1 0.000017106 -0.000009961 0.000001143 4 1 -0.000023338 -0.000005542 -0.000012635 5 6 0.000066900 -0.000054197 -0.000001600 6 6 -0.000041928 0.000013560 0.000019617 7 1 0.000010830 0.000021262 0.000003858 8 1 0.000003128 0.000006987 0.000020503 9 6 0.000041867 0.000000318 -0.000015923 10 1 -0.000007208 -0.000030031 -0.000005538 11 1 -0.000006455 -0.000001072 -0.000031911 12 6 -0.000021695 0.000037243 0.000028069 13 1 0.000010123 -0.000014560 0.000021113 14 1 0.000022959 0.000013161 0.000001522 15 6 -0.000020974 0.000007558 0.000011069 16 1 0.000001665 -0.000020456 -0.000005503 17 1 0.000003421 -0.000011766 0.000012423 18 1 -0.000017392 -0.000019131 -0.000004538 19 8 -0.000018606 0.000035978 -0.000038237 20 1 0.000007643 -0.000013913 0.000009124 21 8 0.000054239 -0.000214132 0.000016930 22 8 -0.000059274 0.000214117 -0.000048729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214132 RMS 0.000044370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226469 RMS 0.000026455 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.14D-06 DEPred=-1.12D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 5.0670D-01 3.5449D-02 Trust test= 1.01D+00 RLast= 1.18D-02 DXMaxT set to 3.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00221 0.00284 0.00312 0.00362 0.00440 Eigenvalues --- 0.00743 0.01110 0.03165 0.03739 0.04328 Eigenvalues --- 0.04817 0.04879 0.04911 0.05382 0.05435 Eigenvalues --- 0.05535 0.05618 0.05717 0.06347 0.06942 Eigenvalues --- 0.08117 0.08858 0.11677 0.11953 0.12559 Eigenvalues --- 0.13895 0.15842 0.15993 0.16000 0.16000 Eigenvalues --- 0.16035 0.16070 0.16179 0.16547 0.17033 Eigenvalues --- 0.21237 0.22234 0.22919 0.26131 0.28458 Eigenvalues --- 0.29071 0.29479 0.30465 0.31392 0.33653 Eigenvalues --- 0.33972 0.33980 0.34180 0.34221 0.34277 Eigenvalues --- 0.34300 0.34351 0.34363 0.34386 0.34543 Eigenvalues --- 0.35846 0.37308 0.40435 0.51256 0.56124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.37960730D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00961 -0.00255 -0.00901 0.00194 Iteration 1 RMS(Cart)= 0.00225377 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 -0.00002 0.00001 -0.00001 -0.00001 2.05979 R2 2.05821 -0.00002 0.00001 -0.00001 0.00000 2.05822 R3 2.05834 -0.00003 0.00001 -0.00001 0.00000 2.05834 R4 2.87514 -0.00001 0.00000 0.00001 0.00001 2.87515 R5 2.90394 -0.00003 -0.00001 0.00005 0.00004 2.90398 R6 2.88454 -0.00005 0.00001 -0.00008 -0.00007 2.88447 R7 2.69944 0.00000 -0.00001 -0.00028 -0.00029 2.69916 R8 2.06528 -0.00002 0.00001 0.00001 0.00002 2.06530 R9 2.07073 -0.00002 0.00001 0.00000 0.00001 2.07074 R10 2.88176 -0.00004 0.00000 -0.00013 -0.00013 2.88163 R11 2.06047 -0.00003 0.00001 -0.00005 -0.00004 2.06043 R12 2.06164 -0.00003 0.00001 -0.00003 -0.00001 2.06163 R13 2.86172 -0.00003 0.00001 -0.00003 -0.00002 2.86170 R14 2.05981 -0.00003 0.00001 0.00003 0.00004 2.05985 R15 2.05911 -0.00001 0.00000 0.00001 0.00001 2.05912 R16 2.73115 -0.00001 -0.00001 -0.00020 -0.00021 2.73093 R17 2.05933 -0.00001 0.00001 -0.00001 0.00000 2.05933 R18 2.06491 -0.00001 0.00001 0.00000 0.00001 2.06491 R19 2.05860 -0.00002 0.00001 0.00000 0.00001 2.05861 R20 1.81138 -0.00001 0.00001 0.00004 0.00005 1.81143 R21 2.45943 0.00023 0.00001 0.00044 0.00045 2.45988 A1 1.89969 0.00000 0.00000 0.00007 0.00007 1.89976 A2 1.89012 0.00001 0.00000 0.00002 0.00002 1.89013 A3 1.92718 -0.00003 0.00000 -0.00021 -0.00020 1.92697 A4 1.89045 0.00000 0.00001 0.00003 0.00004 1.89048 A5 1.94214 0.00003 -0.00001 0.00010 0.00009 1.94223 A6 1.91315 -0.00001 0.00000 -0.00001 -0.00001 1.91313 A7 1.95053 0.00001 -0.00002 0.00009 0.00008 1.95060 A8 1.93329 0.00000 0.00000 -0.00012 -0.00012 1.93317 A9 1.83066 0.00001 0.00001 0.00017 0.00018 1.83084 A10 1.95043 -0.00003 -0.00002 -0.00029 -0.00030 1.95013 A11 1.88378 0.00000 0.00001 0.00013 0.00013 1.88392 A12 1.91033 0.00001 0.00002 0.00005 0.00007 1.91039 A13 1.87119 -0.00001 0.00000 -0.00001 -0.00001 1.87118 A14 1.88204 0.00000 0.00000 -0.00016 -0.00016 1.88188 A15 2.02407 0.00001 -0.00003 0.00009 0.00006 2.02413 A16 1.86013 0.00001 0.00000 0.00003 0.00003 1.86016 A17 1.91832 0.00001 0.00001 0.00024 0.00025 1.91857 A18 1.90106 -0.00001 0.00001 -0.00019 -0.00018 1.90088 A19 1.93460 0.00000 0.00000 0.00001 0.00001 1.93461 A20 1.93008 0.00001 0.00000 0.00018 0.00019 1.93026 A21 1.93380 -0.00001 -0.00001 -0.00015 -0.00016 1.93365 A22 1.87846 0.00000 -0.00001 0.00007 0.00006 1.87853 A23 1.88738 -0.00001 0.00001 -0.00011 -0.00010 1.88728 A24 1.89791 0.00000 0.00001 -0.00001 -0.00001 1.89791 A25 1.95447 -0.00001 0.00000 -0.00019 -0.00019 1.95427 A26 1.95338 -0.00003 0.00001 -0.00021 -0.00020 1.95318 A27 1.94293 0.00005 0.00000 0.00032 0.00032 1.94325 A28 1.91500 0.00001 0.00000 -0.00013 -0.00013 1.91488 A29 1.87525 -0.00001 0.00002 0.00015 0.00017 1.87542 A30 1.81643 0.00000 -0.00003 0.00009 0.00006 1.81650 A31 1.94987 -0.00002 0.00000 -0.00015 -0.00015 1.94972 A32 1.93357 -0.00001 0.00000 -0.00010 -0.00010 1.93347 A33 1.91334 -0.00001 0.00000 -0.00003 -0.00004 1.91330 A34 1.88328 0.00001 0.00000 0.00010 0.00010 1.88338 A35 1.88993 0.00002 0.00001 0.00014 0.00015 1.89008 A36 1.89233 0.00001 0.00000 0.00005 0.00005 1.89238 A37 1.89778 0.00002 -0.00001 0.00003 0.00002 1.89781 A38 1.94717 0.00003 -0.00004 0.00011 0.00008 1.94724 D1 0.95150 0.00002 0.00007 0.00052 0.00058 0.95209 D2 3.13868 -0.00001 0.00003 0.00012 0.00016 3.13884 D3 -1.08510 0.00000 0.00006 0.00021 0.00028 -1.08482 D4 -1.16010 0.00002 0.00007 0.00050 0.00057 -1.15953 D5 1.02708 -0.00001 0.00004 0.00010 0.00014 1.02722 D6 3.08649 0.00000 0.00007 0.00020 0.00026 3.08675 D7 3.03242 0.00001 0.00007 0.00040 0.00047 3.03289 D8 -1.06359 -0.00002 0.00004 0.00001 0.00004 -1.06355 D9 0.99582 -0.00001 0.00007 0.00010 0.00016 0.99598 D10 -1.05297 -0.00001 0.00000 0.00254 0.00254 -1.05043 D11 -3.04997 -0.00001 -0.00001 0.00259 0.00258 -3.04738 D12 1.09717 0.00001 -0.00001 0.00291 0.00290 1.10007 D13 3.05255 0.00000 0.00002 0.00284 0.00286 3.05541 D14 1.05555 0.00001 0.00001 0.00290 0.00291 1.05846 D15 -1.08050 0.00002 0.00002 0.00321 0.00323 -1.07727 D16 0.95120 0.00001 0.00000 0.00288 0.00288 0.95408 D17 -1.04580 0.00001 -0.00001 0.00293 0.00292 -1.04287 D18 3.10134 0.00003 0.00000 0.00324 0.00324 3.10458 D19 -1.03869 0.00000 -0.00004 0.00016 0.00012 -1.03857 D20 -3.13903 0.00001 -0.00004 0.00019 0.00015 -3.13888 D21 1.05640 0.00001 -0.00004 0.00022 0.00018 1.05658 D22 1.14855 0.00000 -0.00007 -0.00002 -0.00010 1.14846 D23 -0.95180 0.00000 -0.00007 0.00001 -0.00006 -0.95186 D24 -3.03955 0.00000 -0.00007 0.00004 -0.00003 -3.03958 D25 -3.04888 -0.00001 -0.00006 -0.00001 -0.00007 -3.04895 D26 1.13396 -0.00001 -0.00006 0.00002 -0.00004 1.13392 D27 -0.95379 -0.00001 -0.00006 0.00005 -0.00001 -0.95380 D28 -3.07655 0.00000 -0.00002 -0.00033 -0.00035 -3.07690 D29 1.12470 -0.00002 -0.00001 -0.00059 -0.00060 1.12410 D30 -1.00162 0.00001 -0.00001 -0.00035 -0.00035 -1.00198 D31 1.05098 0.00000 0.00003 0.00067 0.00070 1.05168 D32 -1.03093 -0.00001 0.00004 0.00046 0.00049 -1.03043 D33 -3.13669 -0.00001 0.00004 0.00045 0.00048 -3.13621 D34 -3.10692 0.00001 0.00002 0.00091 0.00093 -3.10599 D35 1.09435 -0.00001 0.00003 0.00070 0.00073 1.09508 D36 -1.01141 0.00000 0.00003 0.00068 0.00071 -1.01070 D37 -1.07499 0.00001 0.00004 0.00097 0.00101 -1.07398 D38 3.12628 0.00000 0.00005 0.00075 0.00080 3.12709 D39 1.02052 0.00000 0.00005 0.00074 0.00079 1.02131 D40 -1.05242 0.00001 0.00001 0.00113 0.00115 -1.05127 D41 1.10639 -0.00001 0.00002 0.00066 0.00069 1.10708 D42 3.13106 0.00001 0.00000 0.00085 0.00084 3.13190 D43 1.07106 0.00001 0.00001 0.00099 0.00100 1.07206 D44 -3.05332 -0.00001 0.00002 0.00052 0.00054 -3.05278 D45 -1.02865 0.00000 0.00000 0.00070 0.00070 -1.02795 D46 3.10602 0.00001 0.00002 0.00100 0.00102 3.10704 D47 -1.01836 -0.00001 0.00003 0.00053 0.00056 -1.01780 D48 1.00631 0.00000 0.00000 0.00072 0.00072 1.00703 D49 1.29205 0.00000 -0.00004 -0.00196 -0.00200 1.29005 D50 -0.85376 -0.00001 -0.00005 -0.00202 -0.00207 -0.85584 D51 -2.88399 -0.00001 -0.00004 -0.00199 -0.00203 -2.88602 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007252 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-2.552792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.061682 -1.379314 1.596782 2 6 0 2.099858 -0.301537 1.438597 3 1 0 1.378299 0.176870 2.099467 4 1 0 3.095470 0.048568 1.708040 5 6 0 1.818686 0.030999 -0.019216 6 6 0 0.489619 -0.575564 -0.495840 7 1 0 0.568983 -1.659456 -0.380400 8 1 0 0.398558 -0.381409 -1.570440 9 6 0 -0.765629 -0.068698 0.206110 10 1 0 -0.878754 1.007151 0.069804 11 1 0 -0.710226 -0.261918 1.278399 12 6 0 -2.001671 -0.746420 -0.347195 13 1 0 -2.127553 -0.557686 -1.413352 14 1 0 -1.993726 -1.820249 -0.162426 15 6 0 1.866320 1.539236 -0.249086 16 1 0 1.133904 2.063795 0.364070 17 1 0 1.661712 1.778556 -1.295444 18 1 0 2.856587 1.916678 0.003173 19 8 0 2.874859 -0.595106 -0.749027 20 1 0 2.783373 -0.370786 -1.676476 21 8 0 -3.197783 -0.283946 0.319052 22 8 0 -3.520027 0.919847 -0.057099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089992 0.000000 3 H 1.772404 1.089161 0.000000 4 H 1.766336 1.089227 1.765886 0.000000 5 C 2.158582 1.521465 2.168880 2.147999 0.000000 6 C 2.737967 2.531799 2.844561 3.469450 1.536720 7 H 2.493166 2.737931 3.190114 3.696222 2.133037 8 H 3.713905 3.457615 3.839243 4.266924 2.143161 9 C 3.412531 3.127979 2.870807 4.144590 2.596035 10 H 4.083264 3.529644 3.146933 4.404220 2.870015 11 H 3.005564 2.814926 2.286619 3.842436 2.857447 12 C 4.548674 4.495498 4.273501 5.553092 3.912426 13 H 5.223568 5.105901 5.017018 6.114785 4.226461 14 H 4.442473 4.650504 4.524953 5.735070 4.240533 15 C 3.458804 2.508238 2.758605 2.750135 1.526397 16 H 3.772976 2.771727 2.575231 3.116911 2.179013 17 H 4.300824 3.463197 3.764457 3.750924 2.169643 18 H 3.746335 2.748374 3.099470 2.540369 2.152563 19 O 2.603662 2.339339 3.309012 2.549542 1.428332 20 H 3.500312 3.189932 4.065945 3.424648 1.959225 21 O 5.522173 5.414673 4.931810 6.453285 5.037716 22 O 6.259148 5.942389 5.403368 6.902147 5.412333 6 7 8 9 10 6 C 0.000000 7 H 1.092907 0.000000 8 H 1.095789 1.754606 0.000000 9 C 1.524891 2.157705 2.146915 0.000000 10 H 2.167346 3.067478 2.500005 1.090334 0.000000 11 H 2.164700 2.518154 3.059340 1.090966 1.760579 12 C 2.501562 2.728186 2.718576 1.514349 2.123639 13 H 2.773398 3.090662 2.537121 2.171774 2.491579 14 H 2.797751 2.576984 3.126625 2.170708 3.048161 15 C 2.535462 3.454265 2.754846 3.117661 2.814292 16 H 2.849695 3.838745 3.203449 2.860193 2.292135 17 H 2.748644 3.721731 2.517266 3.399852 2.985454 18 H 3.473157 4.262510 3.714750 4.135619 3.845056 19 O 2.398719 2.566279 2.617719 3.800335 4.162611 20 H 2.587884 2.871237 2.387195 4.028747 4.284785 21 O 3.787615 4.070601 4.063661 2.444271 2.665886 22 O 4.301861 4.845341 4.397587 2.938232 2.645760 11 12 13 14 15 11 H 0.000000 12 C 2.131930 0.000000 13 H 3.056439 1.090027 0.000000 14 H 2.480270 1.089638 1.782356 0.000000 15 C 3.495133 4.493907 4.658714 5.117969 0.000000 16 H 3.105761 4.270250 4.546262 5.014485 1.089751 17 H 4.051455 4.549181 4.453140 5.253318 1.092704 18 H 4.369741 5.551353 5.742009 6.125160 1.089370 19 O 4.132107 4.895397 5.046469 5.054523 2.412987 20 H 4.576939 4.980435 4.921520 5.216701 2.554723 21 O 2.666228 1.445148 2.054641 2.010423 5.412200 22 O 3.327928 2.272885 2.441621 3.138282 5.425240 16 17 18 19 20 16 H 0.000000 17 H 1.764633 0.000000 18 H 1.766218 1.770088 0.000000 19 O 3.367442 2.721134 2.622060 0.000000 20 H 3.579352 2.454176 2.838851 0.958567 0.000000 21 O 4.927213 5.520435 6.449645 6.173702 6.305862 22 O 4.810932 5.396415 6.454340 6.608208 6.634830 21 22 21 O 0.000000 22 O 1.301710 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.055770 -1.365577 1.609709 2 6 0 2.091997 -0.288930 1.443570 3 1 0 1.368959 0.192964 2.100278 4 1 0 3.086704 0.065091 1.711235 5 6 0 1.811412 0.032246 -0.016900 6 6 0 0.483920 -0.580406 -0.490115 7 1 0 0.565281 -1.663257 -0.366577 8 1 0 0.393389 -0.394398 -1.566199 9 6 0 -0.772895 -0.070785 0.207019 10 1 0 -0.887984 1.003803 0.062648 11 1 0 -0.718022 -0.255945 1.280756 12 6 0 -2.007159 -0.754983 -0.342269 13 1 0 -2.132508 -0.574401 -1.409900 14 1 0 -1.997296 -1.827396 -0.149538 15 6 0 1.856326 1.538828 -0.257905 16 1 0 1.122382 2.066497 0.350739 17 1 0 1.652137 1.769989 -1.306178 18 1 0 2.845649 1.920048 -0.007632 19 8 0 2.869406 -0.597203 -0.741175 20 1 0 2.778268 -0.379940 -1.670337 21 8 0 -3.204723 -0.289902 0.319541 22 8 0 -3.528975 0.910443 -0.065791 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5225628 0.6362728 0.6210121 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.1181981664 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.1035573307 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000972 -0.000113 -0.000082 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.045504060 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000002299 0.000016435 -0.000001401 2 6 -0.000018490 -0.000008540 0.000012105 3 1 0.000011022 -0.000013878 -0.000005304 4 1 -0.000024909 -0.000003781 -0.000007800 5 6 -0.000018358 0.000029428 0.000021828 6 6 0.000014614 -0.000000392 0.000007291 7 1 -0.000008059 0.000019898 -0.000007585 8 1 0.000003142 0.000001956 0.000023276 9 6 0.000002358 -0.000004080 0.000006301 10 1 -0.000002056 -0.000030852 -0.000003711 11 1 0.000006222 0.000004479 -0.000017184 12 6 0.000019822 0.000014748 -0.000018242 13 1 -0.000003306 -0.000008258 0.000026922 14 1 -0.000003901 0.000017328 0.000000704 15 6 0.000002993 0.000020593 0.000004158 16 1 0.000021700 -0.000003718 -0.000011914 17 1 0.000000381 0.000003185 0.000015596 18 1 -0.000024283 -0.000010313 -0.000007864 19 8 0.000022767 -0.000012284 -0.000072850 20 1 0.000012801 -0.000019451 0.000039507 21 8 -0.000022553 -0.000017360 0.000001806 22 8 0.000005793 0.000004858 -0.000005639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072850 RMS 0.000017152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057470 RMS 0.000012365 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.46D-07 DEPred=-2.55D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.01D-02 DXMaxT set to 3.01D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00180 0.00292 0.00351 0.00358 0.00439 Eigenvalues --- 0.00743 0.01106 0.03210 0.03733 0.04313 Eigenvalues --- 0.04830 0.04861 0.04910 0.05387 0.05445 Eigenvalues --- 0.05536 0.05618 0.05714 0.06531 0.06988 Eigenvalues --- 0.08133 0.08882 0.11767 0.11954 0.12610 Eigenvalues --- 0.13892 0.15916 0.15981 0.16000 0.16001 Eigenvalues --- 0.16036 0.16069 0.16392 0.16907 0.17138 Eigenvalues --- 0.20928 0.22261 0.22989 0.26134 0.28471 Eigenvalues --- 0.29238 0.29499 0.30386 0.31459 0.33670 Eigenvalues --- 0.33973 0.33993 0.34184 0.34209 0.34284 Eigenvalues --- 0.34306 0.34349 0.34367 0.34390 0.34555 Eigenvalues --- 0.35919 0.37793 0.42802 0.51954 0.54839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.21587149D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89568 0.15535 -0.04800 -0.00248 -0.00055 Iteration 1 RMS(Cart)= 0.00081995 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 -0.00002 0.00001 -0.00005 -0.00004 2.05975 R2 2.05822 -0.00002 0.00001 -0.00004 -0.00003 2.05818 R3 2.05834 -0.00003 0.00001 -0.00007 -0.00005 2.05829 R4 2.87515 -0.00001 0.00000 -0.00001 -0.00001 2.87514 R5 2.90398 -0.00002 0.00002 -0.00005 -0.00003 2.90395 R6 2.88447 0.00001 0.00002 0.00000 0.00002 2.88450 R7 2.69916 0.00006 -0.00003 0.00005 0.00002 2.69918 R8 2.06530 -0.00002 0.00001 -0.00005 -0.00004 2.06526 R9 2.07074 -0.00002 0.00001 -0.00006 -0.00005 2.07069 R10 2.88163 -0.00001 0.00001 -0.00008 -0.00006 2.88156 R11 2.06043 -0.00003 0.00001 -0.00009 -0.00008 2.06036 R12 2.06163 -0.00002 0.00002 -0.00005 -0.00004 2.06159 R13 2.86170 0.00000 0.00001 -0.00002 0.00000 2.86170 R14 2.05985 -0.00003 0.00002 -0.00006 -0.00005 2.05981 R15 2.05912 -0.00002 0.00001 -0.00004 -0.00003 2.05908 R16 2.73093 0.00001 -0.00001 -0.00005 -0.00006 2.73087 R17 2.05933 -0.00002 0.00001 -0.00006 -0.00005 2.05928 R18 2.06491 -0.00001 0.00001 -0.00003 -0.00003 2.06489 R19 2.05861 -0.00003 0.00001 -0.00007 -0.00006 2.05855 R20 1.81143 -0.00004 0.00001 -0.00006 -0.00005 1.81138 R21 2.45988 0.00000 -0.00003 0.00014 0.00011 2.45999 A1 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A2 1.89013 0.00000 0.00000 0.00001 0.00001 1.89014 A3 1.92697 0.00000 0.00002 -0.00006 -0.00004 1.92693 A4 1.89048 0.00000 0.00000 0.00000 0.00001 1.89049 A5 1.94223 0.00001 -0.00003 0.00010 0.00006 1.94230 A6 1.91313 -0.00001 0.00002 -0.00005 -0.00004 1.91310 A7 1.95060 -0.00002 0.00000 -0.00016 -0.00015 1.95045 A8 1.93317 0.00001 0.00001 0.00000 0.00001 1.93318 A9 1.83084 0.00001 -0.00005 0.00011 0.00006 1.83090 A10 1.95013 0.00001 0.00005 -0.00004 0.00000 1.95013 A11 1.88392 0.00000 -0.00001 0.00001 0.00001 1.88392 A12 1.91039 0.00000 -0.00001 0.00009 0.00008 1.91047 A13 1.87118 0.00000 0.00000 -0.00002 -0.00002 1.87116 A14 1.88188 0.00000 0.00002 -0.00003 -0.00002 1.88187 A15 2.02413 0.00002 0.00000 0.00008 0.00008 2.02421 A16 1.86016 0.00000 -0.00001 0.00000 -0.00001 1.86015 A17 1.91857 -0.00001 -0.00002 0.00000 -0.00002 1.91855 A18 1.90088 0.00000 0.00002 -0.00003 -0.00001 1.90087 A19 1.93461 0.00000 0.00000 -0.00002 -0.00001 1.93459 A20 1.93026 -0.00001 0.00000 0.00003 0.00003 1.93029 A21 1.93365 0.00001 -0.00001 -0.00001 -0.00002 1.93363 A22 1.87853 0.00000 -0.00001 0.00004 0.00003 1.87856 A23 1.88728 0.00000 0.00001 -0.00006 -0.00005 1.88723 A24 1.89791 0.00000 0.00000 0.00002 0.00002 1.89792 A25 1.95427 0.00000 0.00000 -0.00002 -0.00002 1.95425 A26 1.95318 -0.00001 0.00002 -0.00009 -0.00007 1.95311 A27 1.94325 0.00003 -0.00002 0.00022 0.00019 1.94344 A28 1.91488 0.00000 0.00000 -0.00006 -0.00006 1.91482 A29 1.87542 -0.00001 0.00001 -0.00001 0.00001 1.87543 A30 1.81650 -0.00001 -0.00002 -0.00004 -0.00006 1.81644 A31 1.94972 0.00001 0.00000 0.00002 0.00002 1.94974 A32 1.93347 0.00001 0.00000 0.00002 0.00002 1.93349 A33 1.91330 0.00000 0.00001 -0.00005 -0.00004 1.91326 A34 1.88338 -0.00001 0.00000 0.00001 0.00001 1.88339 A35 1.89008 0.00000 -0.00001 0.00001 0.00000 1.89008 A36 1.89238 0.00000 -0.00001 -0.00001 -0.00001 1.89237 A37 1.89781 0.00002 -0.00003 0.00015 0.00012 1.89793 A38 1.94724 -0.00002 -0.00002 -0.00003 -0.00005 1.94719 D1 0.95209 0.00000 -0.00002 0.00070 0.00068 0.95276 D2 3.13884 0.00000 0.00004 0.00053 0.00057 3.13941 D3 -1.08482 0.00001 0.00001 0.00070 0.00071 -1.08411 D4 -1.15953 0.00000 -0.00001 0.00067 0.00066 -1.15887 D5 1.02722 0.00000 0.00006 0.00050 0.00056 1.02778 D6 3.08675 0.00001 0.00002 0.00067 0.00069 3.08744 D7 3.03289 0.00000 0.00000 0.00064 0.00064 3.03352 D8 -1.06355 0.00000 0.00006 0.00047 0.00053 -1.06301 D9 0.99598 0.00001 0.00003 0.00064 0.00067 0.99665 D10 -1.05043 0.00000 -0.00030 -0.00009 -0.00039 -1.05082 D11 -3.04738 0.00000 -0.00029 -0.00007 -0.00036 -3.04774 D12 1.10007 0.00000 -0.00033 -0.00005 -0.00038 1.09969 D13 3.05541 0.00000 -0.00034 0.00005 -0.00029 3.05512 D14 1.05846 0.00000 -0.00033 0.00008 -0.00026 1.05820 D15 -1.07727 -0.00001 -0.00037 0.00009 -0.00028 -1.07755 D16 0.95408 0.00000 -0.00035 -0.00004 -0.00039 0.95369 D17 -1.04287 0.00000 -0.00034 -0.00002 -0.00036 -1.04324 D18 3.10458 -0.00001 -0.00039 0.00000 -0.00038 3.10420 D19 -1.03857 0.00001 0.00003 0.00078 0.00081 -1.03775 D20 -3.13888 0.00001 0.00003 0.00075 0.00077 -3.13811 D21 1.05658 0.00001 0.00003 0.00077 0.00080 1.05739 D22 1.14846 0.00000 0.00007 0.00055 0.00063 1.14908 D23 -0.95186 -0.00001 0.00007 0.00051 0.00058 -0.95127 D24 -3.03958 0.00000 0.00007 0.00054 0.00061 -3.03897 D25 -3.04895 0.00000 0.00009 0.00060 0.00069 -3.04826 D26 1.13392 0.00000 0.00009 0.00056 0.00065 1.13457 D27 -0.95380 0.00000 0.00009 0.00059 0.00068 -0.95312 D28 -3.07690 -0.00001 0.00002 -0.00036 -0.00034 -3.07724 D29 1.12410 0.00001 0.00004 -0.00025 -0.00020 1.12390 D30 -1.00198 0.00000 0.00000 -0.00026 -0.00026 -1.00224 D31 1.05168 0.00001 0.00007 0.00137 0.00144 1.05313 D32 -1.03043 0.00001 0.00009 0.00131 0.00139 -1.02904 D33 -3.13621 0.00000 0.00009 0.00127 0.00137 -3.13484 D34 -3.10599 0.00001 0.00005 0.00140 0.00145 -3.10454 D35 1.09508 0.00001 0.00006 0.00134 0.00140 1.09648 D36 -1.01070 0.00000 0.00007 0.00130 0.00138 -1.00932 D37 -1.07398 0.00000 0.00004 0.00139 0.00142 -1.07256 D38 3.12709 0.00000 0.00005 0.00133 0.00137 3.12846 D39 1.02131 0.00000 0.00005 0.00129 0.00135 1.02265 D40 -1.05127 0.00000 -0.00005 0.00061 0.00056 -1.05072 D41 1.10708 0.00000 -0.00003 0.00045 0.00042 1.10749 D42 3.13190 0.00000 -0.00005 0.00048 0.00043 3.13233 D43 1.07206 0.00000 -0.00004 0.00054 0.00050 1.07256 D44 -3.05278 0.00000 -0.00002 0.00038 0.00036 -3.05242 D45 -1.02795 0.00000 -0.00004 0.00041 0.00037 -1.02758 D46 3.10704 0.00000 -0.00004 0.00057 0.00052 3.10756 D47 -1.01780 0.00000 -0.00002 0.00041 0.00039 -1.01741 D48 1.00703 0.00000 -0.00004 0.00044 0.00040 1.00742 D49 1.29005 0.00000 0.00003 -0.00068 -0.00065 1.28939 D50 -0.85584 -0.00001 0.00003 -0.00079 -0.00076 -0.85659 D51 -2.88602 0.00000 0.00003 -0.00070 -0.00067 -2.88669 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003304 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-6.970390D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.061363 -1.379651 1.596267 2 6 0 2.099331 -0.301827 1.438491 3 1 0 1.377409 0.176152 2.099244 4 1 0 3.094727 0.048423 1.708429 5 6 0 1.818711 0.031102 -0.019332 6 6 0 0.489529 -0.574945 -0.496244 7 1 0 0.568676 -1.658884 -0.381294 8 1 0 0.398555 -0.380299 -1.570737 9 6 0 -0.765653 -0.068198 0.205837 10 1 0 -0.879350 1.007456 0.068791 11 1 0 -0.709763 -0.260637 1.278222 12 6 0 -2.001579 -0.746869 -0.346556 13 1 0 -2.127621 -0.559355 -1.412886 14 1 0 -1.993194 -1.820485 -0.160678 15 6 0 1.866845 1.539386 -0.248878 16 1 0 1.134971 2.064108 0.364736 17 1 0 1.661864 1.779044 -1.295070 18 1 0 2.857373 1.916315 0.002995 19 8 0 2.874807 -0.595276 -0.749045 20 1 0 2.783547 -0.371031 -1.676508 21 8 0 -3.197847 -0.284277 0.319261 22 8 0 -3.520160 0.919356 -0.057552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089973 0.000000 3 H 1.772372 1.089142 0.000000 4 H 1.766300 1.089199 1.765851 0.000000 5 C 2.158533 1.521459 2.168906 2.147946 0.000000 6 C 2.738031 2.531650 2.844123 3.469326 1.536705 7 H 2.493358 2.737905 3.189746 3.696319 2.132992 8 H 3.713967 3.457491 3.838822 4.266857 2.143117 9 C 3.412510 3.127643 2.870089 4.144142 2.596055 10 H 4.084025 3.530275 3.147502 4.404707 2.870640 11 H 3.005409 2.813964 2.284983 3.841189 2.856911 12 C 4.547799 4.494655 4.272174 5.552278 3.912408 13 H 5.222593 5.105271 5.016101 6.114321 4.226603 14 H 4.440790 4.648916 4.522695 5.733525 4.240162 15 C 3.458782 2.508251 2.758918 2.749857 1.526410 16 H 3.772844 2.771387 2.575203 3.115949 2.179019 17 H 4.300789 3.463201 3.764512 3.750887 2.169657 18 H 3.746404 2.748714 3.100439 2.540445 2.152520 19 O 2.603348 2.339399 3.309087 2.549880 1.428345 20 H 3.499989 3.190009 4.066072 3.424992 1.959298 21 O 5.521764 5.414156 4.930852 6.452671 5.037854 22 O 6.258909 5.942063 5.402805 6.901734 5.412393 6 7 8 9 10 6 C 0.000000 7 H 1.092886 0.000000 8 H 1.095764 1.754563 0.000000 9 C 1.524858 2.157646 2.146859 0.000000 10 H 2.167277 3.067364 2.499392 1.090294 0.000000 11 H 2.164675 2.518629 3.059290 1.090947 1.760552 12 C 2.501517 2.727488 2.719124 1.514347 2.123574 13 H 2.773076 3.089201 2.537429 2.171741 2.491675 14 H 2.797836 2.576424 3.127757 2.170645 3.048041 15 C 2.535465 3.454230 2.754701 3.117874 2.815218 16 H 2.849997 3.839000 3.203669 2.860831 2.293815 17 H 2.748410 3.721477 2.516884 3.399686 2.985504 18 H 3.473082 4.262377 3.714412 4.135910 3.846226 19 O 2.398723 2.566076 2.617865 3.800337 4.163089 20 H 2.587880 2.870853 2.387354 4.028865 4.285220 21 O 3.787648 4.070260 4.063917 2.444406 2.665846 22 O 4.301511 4.844657 4.397177 2.938017 2.645297 11 12 13 14 15 11 H 0.000000 12 C 2.131928 0.000000 13 H 3.056406 1.090003 0.000000 14 H 2.480071 1.089621 1.782287 0.000000 15 C 3.494428 4.494576 4.659977 5.118243 0.000000 16 H 3.105147 4.271473 4.548297 5.015131 1.089723 17 H 4.050524 4.549805 4.454457 5.253846 1.092690 18 H 4.369185 5.551950 5.743155 6.125231 1.089339 19 O 4.131699 4.895316 5.046411 5.054181 2.413076 20 H 4.576661 4.980708 4.921842 5.216887 2.555026 21 O 2.666595 1.445116 2.054601 2.010340 5.412914 22 O 3.327913 2.272865 2.441860 3.138310 5.425944 16 17 18 19 20 16 H 0.000000 17 H 1.764606 0.000000 18 H 1.766173 1.770045 0.000000 19 O 3.367471 2.721539 2.621823 0.000000 20 H 3.579718 2.454891 2.838685 0.958542 0.000000 21 O 4.928519 5.520883 6.450451 6.173745 6.306163 22 O 4.812383 5.396655 6.455271 6.608168 6.634971 21 22 21 O 0.000000 22 O 1.301770 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.055290 -1.367103 1.608411 2 6 0 2.091415 -0.290303 1.443382 3 1 0 1.368036 0.190802 2.100262 4 1 0 3.085928 0.063599 1.711806 5 6 0 1.811464 0.032243 -0.016902 6 6 0 0.483817 -0.579465 -0.490854 7 1 0 0.564855 -1.662453 -0.368507 8 1 0 0.393429 -0.392257 -1.566717 9 6 0 -0.772910 -0.070298 0.206697 10 1 0 -0.888464 1.004194 0.062281 11 1 0 -0.717608 -0.255377 1.280407 12 6 0 -2.007101 -0.754966 -0.342163 13 1 0 -2.132551 -0.574899 -1.409845 14 1 0 -1.996906 -1.827283 -0.149020 15 6 0 1.857027 1.539026 -0.256602 16 1 0 1.123651 2.066536 0.352816 17 1 0 1.652524 1.771227 -1.304568 18 1 0 2.846638 1.919476 -0.006427 19 8 0 2.869350 -0.597106 -0.741447 20 1 0 2.778491 -0.379306 -1.670484 21 8 0 -3.204802 -0.290089 0.319475 22 8 0 -3.528995 0.910372 -0.065749 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5226515 0.6362726 0.6210062 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.1194478295 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.1048068521 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000322 0.000023 0.000029 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.045504138 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000000648 0.000003972 0.000000924 2 6 0.000006795 -0.000007013 -0.000003255 3 1 0.000009471 -0.000004653 -0.000004069 4 1 -0.000005093 -0.000001517 0.000003949 5 6 -0.000045221 0.000027731 0.000028848 6 6 0.000019980 -0.000005955 -0.000008852 7 1 -0.000002560 0.000004257 -0.000001229 8 1 -0.000002790 -0.000001499 0.000007060 9 6 -0.000016983 0.000000441 0.000008065 10 1 0.000005027 0.000001108 -0.000000216 11 1 0.000001072 0.000001016 -0.000008769 12 6 0.000028949 -0.000007495 -0.000022131 13 1 -0.000005457 -0.000001406 0.000009498 14 1 -0.000004298 0.000003953 0.000000027 15 6 0.000005658 -0.000004929 -0.000009489 16 1 0.000001529 -0.000000776 -0.000001729 17 1 0.000000454 0.000003957 0.000007082 18 1 -0.000006993 -0.000001511 0.000000735 19 8 0.000023121 -0.000010547 -0.000031671 20 1 0.000001322 -0.000004760 0.000018808 21 8 -0.000025679 0.000047847 -0.000003425 22 8 0.000011045 -0.000042221 0.000009839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047847 RMS 0.000014459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044881 RMS 0.000006740 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.80D-08 DEPred=-6.97D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.51D-03 DXMaxT set to 3.01D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00294 0.00354 0.00421 0.00464 Eigenvalues --- 0.00775 0.01102 0.03239 0.03732 0.04494 Eigenvalues --- 0.04837 0.04883 0.04929 0.05406 0.05444 Eigenvalues --- 0.05535 0.05630 0.05723 0.06535 0.07038 Eigenvalues --- 0.08150 0.08899 0.11766 0.11979 0.12621 Eigenvalues --- 0.13883 0.15930 0.15958 0.16000 0.16010 Eigenvalues --- 0.16061 0.16226 0.16403 0.16940 0.17392 Eigenvalues --- 0.21264 0.22314 0.22955 0.26120 0.28511 Eigenvalues --- 0.29296 0.29494 0.30344 0.31223 0.33628 Eigenvalues --- 0.33975 0.33986 0.34206 0.34264 0.34277 Eigenvalues --- 0.34308 0.34336 0.34363 0.34408 0.34557 Eigenvalues --- 0.34888 0.37538 0.41199 0.53781 0.57209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.67465954D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93187 0.08448 -0.05087 0.02822 0.00630 Iteration 1 RMS(Cart)= 0.00054681 RMS(Int)= 0.00000014 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 2.05975 0.00000 -0.00001 -0.00001 -0.00002 2.05973 R2 2.05818 -0.00001 -0.00001 -0.00003 -0.00003 2.05815 R3 2.05829 0.00000 -0.00001 -0.00001 -0.00002 2.05827 R4 2.87514 0.00000 -0.00001 0.00000 -0.00001 2.87514 R5 2.90395 0.00000 -0.00001 0.00000 -0.00002 2.90393 R6 2.88450 0.00000 -0.00002 0.00001 -0.00001 2.88449 R7 2.69918 0.00003 0.00003 0.00004 0.00007 2.69925 R8 2.06526 0.00000 -0.00001 -0.00001 -0.00002 2.06524 R9 2.07069 -0.00001 -0.00001 -0.00002 -0.00003 2.07067 R10 2.88156 0.00000 0.00000 0.00000 0.00000 2.88157 R11 2.06036 0.00000 -0.00001 -0.00001 -0.00001 2.06035 R12 2.06159 -0.00001 -0.00001 -0.00001 -0.00003 2.06156 R13 2.86170 0.00000 -0.00002 0.00001 -0.00001 2.86169 R14 2.05981 -0.00001 -0.00002 -0.00002 -0.00003 2.05978 R15 2.05908 0.00000 -0.00001 -0.00001 -0.00001 2.05907 R16 2.73087 0.00002 0.00003 0.00001 0.00004 2.73091 R17 2.05928 0.00000 -0.00001 -0.00001 -0.00002 2.05926 R18 2.06489 -0.00001 -0.00001 -0.00001 -0.00002 2.06487 R19 2.05855 -0.00001 -0.00001 -0.00002 -0.00003 2.05853 R20 1.81138 -0.00002 -0.00001 -0.00003 -0.00004 1.81134 R21 2.45999 -0.00004 -0.00001 -0.00004 -0.00004 2.45994 A1 1.89976 0.00000 0.00000 0.00000 0.00000 1.89975 A2 1.89014 0.00000 0.00000 -0.00001 -0.00001 1.89013 A3 1.92693 0.00000 0.00000 0.00001 0.00001 1.92694 A4 1.89049 0.00000 -0.00001 -0.00003 -0.00003 1.89046 A5 1.94230 0.00000 0.00001 0.00000 0.00001 1.94231 A6 1.91310 0.00000 -0.00001 0.00003 0.00002 1.91312 A7 1.95045 0.00001 0.00001 0.00003 0.00004 1.95049 A8 1.93318 0.00000 0.00000 0.00005 0.00006 1.93323 A9 1.83090 -0.00001 0.00001 -0.00009 -0.00008 1.83082 A10 1.95013 0.00000 0.00000 0.00003 0.00002 1.95016 A11 1.88392 0.00000 -0.00001 -0.00004 -0.00004 1.88388 A12 1.91047 0.00000 -0.00002 0.00001 -0.00001 1.91047 A13 1.87116 0.00000 0.00000 0.00003 0.00003 1.87120 A14 1.88187 0.00000 0.00000 0.00001 0.00000 1.88187 A15 2.02421 0.00000 0.00000 0.00001 0.00001 2.02422 A16 1.86015 0.00000 0.00001 -0.00001 -0.00001 1.86014 A17 1.91855 0.00000 0.00000 0.00002 0.00002 1.91857 A18 1.90087 0.00000 -0.00001 -0.00005 -0.00006 1.90081 A19 1.93459 0.00000 0.00000 -0.00004 -0.00004 1.93455 A20 1.93029 0.00000 -0.00001 0.00001 0.00000 1.93029 A21 1.93363 0.00000 0.00001 -0.00001 0.00000 1.93363 A22 1.87856 0.00000 0.00001 0.00000 0.00000 1.87856 A23 1.88723 0.00000 -0.00001 0.00003 0.00002 1.88726 A24 1.89792 0.00000 0.00000 0.00001 0.00001 1.89794 A25 1.95425 0.00001 0.00001 0.00004 0.00005 1.95431 A26 1.95311 0.00000 0.00000 0.00002 0.00001 1.95313 A27 1.94344 0.00000 -0.00002 0.00002 0.00000 1.94345 A28 1.91482 0.00000 0.00001 -0.00001 0.00000 1.91483 A29 1.87543 0.00000 -0.00002 -0.00002 -0.00005 1.87538 A30 1.81644 0.00000 0.00002 -0.00006 -0.00004 1.81640 A31 1.94974 0.00000 0.00000 -0.00001 -0.00001 1.94974 A32 1.93349 0.00001 0.00000 0.00005 0.00005 1.93354 A33 1.91326 0.00000 0.00000 -0.00001 0.00000 1.91326 A34 1.88339 0.00000 0.00000 -0.00001 -0.00002 1.88337 A35 1.89008 0.00000 0.00000 -0.00001 -0.00002 1.89006 A36 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A37 1.89793 0.00000 0.00000 0.00000 0.00000 1.89793 A38 1.94719 0.00000 0.00002 -0.00006 -0.00004 1.94715 D1 0.95276 0.00000 -0.00009 0.00015 0.00006 0.95282 D2 3.13941 0.00000 -0.00009 0.00025 0.00016 3.13958 D3 -1.08411 0.00000 -0.00010 0.00023 0.00014 -1.08397 D4 -1.15887 0.00000 -0.00010 0.00015 0.00005 -1.15882 D5 1.02778 0.00000 -0.00009 0.00025 0.00016 1.02794 D6 3.08744 0.00000 -0.00010 0.00023 0.00013 3.08757 D7 3.03352 0.00000 -0.00009 0.00016 0.00007 3.03359 D8 -1.06301 0.00000 -0.00009 0.00026 0.00017 -1.06284 D9 0.99665 0.00000 -0.00010 0.00024 0.00014 0.99679 D10 -1.05082 0.00001 0.00008 0.00060 0.00068 -1.05014 D11 -3.04774 0.00000 0.00008 0.00060 0.00067 -3.04707 D12 1.09969 0.00001 0.00009 0.00066 0.00074 1.10043 D13 3.05512 0.00000 0.00007 0.00049 0.00056 3.05568 D14 1.05820 0.00000 0.00007 0.00049 0.00055 1.05875 D15 -1.07755 0.00000 0.00007 0.00054 0.00062 -1.07693 D16 0.95369 0.00000 0.00010 0.00048 0.00058 0.95427 D17 -1.04324 0.00000 0.00009 0.00048 0.00057 -1.04266 D18 3.10420 0.00000 0.00010 0.00054 0.00064 3.10484 D19 -1.03775 0.00000 -0.00007 0.00009 0.00003 -1.03773 D20 -3.13811 0.00000 -0.00006 0.00009 0.00002 -3.13808 D21 1.05739 -0.00001 -0.00007 0.00006 0.00000 1.05738 D22 1.14908 0.00000 -0.00005 0.00019 0.00014 1.14922 D23 -0.95127 0.00000 -0.00005 0.00018 0.00013 -0.95114 D24 -3.03897 0.00000 -0.00005 0.00016 0.00011 -3.03886 D25 -3.04826 0.00000 -0.00007 0.00017 0.00010 -3.04817 D26 1.13457 0.00000 -0.00007 0.00016 0.00009 1.13466 D27 -0.95312 0.00000 -0.00007 0.00014 0.00007 -0.95306 D28 -3.07724 0.00000 0.00004 -0.00013 -0.00009 -3.07734 D29 1.12390 0.00000 0.00002 -0.00010 -0.00008 1.12382 D30 -1.00224 0.00000 0.00004 -0.00012 -0.00008 -1.00232 D31 1.05313 0.00000 -0.00019 0.00044 0.00026 1.05338 D32 -1.02904 0.00000 -0.00019 0.00047 0.00028 -1.02876 D33 -3.13484 0.00000 -0.00019 0.00045 0.00026 -3.13458 D34 -3.10454 0.00000 -0.00019 0.00051 0.00032 -3.10422 D35 1.09648 0.00000 -0.00019 0.00053 0.00034 1.09683 D36 -1.00932 0.00000 -0.00019 0.00051 0.00033 -1.00900 D37 -1.07256 0.00000 -0.00018 0.00047 0.00029 -1.07227 D38 3.12846 0.00000 -0.00019 0.00050 0.00031 3.12877 D39 1.02265 0.00000 -0.00019 0.00048 0.00029 1.02295 D40 -1.05072 0.00000 -0.00007 0.00025 0.00018 -1.05054 D41 1.10749 0.00000 -0.00005 0.00028 0.00023 1.10773 D42 3.13233 0.00000 -0.00004 0.00023 0.00020 3.13253 D43 1.07256 0.00000 -0.00007 0.00021 0.00014 1.07270 D44 -3.05242 0.00000 -0.00005 0.00025 0.00020 -3.05222 D45 -1.02758 0.00000 -0.00003 0.00020 0.00016 -1.02742 D46 3.10756 0.00000 -0.00007 0.00023 0.00017 3.10773 D47 -1.01741 0.00000 -0.00005 0.00027 0.00022 -1.01719 D48 1.00742 0.00000 -0.00003 0.00022 0.00019 1.00761 D49 1.28939 0.00000 0.00015 -0.00005 0.00010 1.28950 D50 -0.85659 0.00000 0.00016 -0.00010 0.00007 -0.85653 D51 -2.88669 0.00000 0.00015 -0.00005 0.00010 -2.88659 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002423 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.357891D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.061995 -1.380033 1.595871 2 6 0 2.099693 -0.302166 1.438386 3 1 0 1.377831 0.175462 2.099431 4 1 0 3.095055 0.048220 1.708234 5 6 0 1.818689 0.031113 -0.019280 6 6 0 0.489512 -0.574990 -0.496106 7 1 0 0.568546 -1.658893 -0.380837 8 1 0 0.398623 -0.380659 -1.570649 9 6 0 -0.765710 -0.067905 0.205665 10 1 0 -0.879412 1.007663 0.067990 11 1 0 -0.709824 -0.259718 1.278148 12 6 0 -2.001593 -0.746938 -0.346364 13 1 0 -2.127576 -0.560213 -1.412821 14 1 0 -1.993288 -1.820407 -0.159681 15 6 0 1.866656 1.539443 -0.248538 16 1 0 1.134920 2.063982 0.365383 17 1 0 1.661377 1.779343 -1.294607 18 1 0 2.857208 1.916385 0.003159 19 8 0 2.874734 -0.595043 -0.749332 20 1 0 2.783245 -0.370682 -1.676723 21 8 0 -3.197936 -0.283828 0.318999 22 8 0 -3.520205 0.919472 -0.058834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089964 0.000000 3 H 1.772348 1.089124 0.000000 4 H 1.766280 1.089189 1.765809 0.000000 5 C 2.158528 1.521456 2.168900 2.147954 0.000000 6 C 2.738095 2.531674 2.844135 3.469345 1.536696 7 H 2.493096 2.737644 3.189284 3.696174 2.133003 8 H 3.713813 3.457469 3.838959 4.266820 2.143103 9 C 3.413249 3.128100 2.870600 4.144478 2.596059 10 H 4.085021 3.531105 3.148724 4.405374 2.870717 11 H 3.006499 2.814403 2.285212 3.841472 2.856795 12 C 4.548168 4.494852 4.272381 5.552428 3.912403 13 H 5.222723 5.105465 5.016474 6.114495 4.226657 14 H 4.440857 4.648803 4.522337 5.733420 4.240166 15 C 3.458807 2.508295 2.759050 2.749848 1.526407 16 H 3.772904 2.771421 2.575352 3.115874 2.179004 17 H 4.300816 3.463243 3.764615 3.750903 2.169681 18 H 3.746395 2.748759 3.100602 2.540452 2.152505 19 O 2.603216 2.339355 3.309056 2.549894 1.428384 20 H 3.499838 3.189960 4.066055 3.425002 1.959318 21 O 5.522585 5.414631 4.931383 6.453058 5.037871 22 O 6.259930 5.942837 5.403926 6.902410 5.412442 6 7 8 9 10 6 C 0.000000 7 H 1.092877 0.000000 8 H 1.095750 1.754540 0.000000 9 C 1.524861 2.157653 2.146807 0.000000 10 H 2.167244 3.067336 2.499190 1.090288 0.000000 11 H 2.164666 2.518760 3.059236 1.090933 1.760539 12 C 2.501518 2.727355 2.719204 1.514341 2.123582 13 H 2.773037 3.088877 2.537485 2.171761 2.491776 14 H 2.797953 2.576430 3.128090 2.170643 3.048038 15 C 2.535477 3.454265 2.754975 3.117566 2.814938 16 H 2.850068 3.838935 3.204156 2.860567 2.293859 17 H 2.748410 3.721656 2.517211 3.399101 2.984589 18 H 3.473068 4.262399 3.714556 4.135692 3.846078 19 O 2.398710 2.566334 2.617565 3.800359 4.162968 20 H 2.587819 2.871184 2.387000 4.028665 4.284730 21 O 3.787670 4.070253 4.063913 2.444421 2.665803 22 O 4.301447 4.844536 4.396946 2.938046 2.645306 11 12 13 14 15 11 H 0.000000 12 C 2.131921 0.000000 13 H 3.056408 1.089986 0.000000 14 H 2.479996 1.089613 1.782269 0.000000 15 C 3.493709 4.494492 4.660257 5.118169 0.000000 16 H 3.104159 4.271483 4.548877 5.014963 1.089714 17 H 4.049621 4.549572 4.454622 5.253840 1.092681 18 H 4.368609 5.551883 5.743397 6.125149 1.089326 19 O 4.131849 4.895306 5.046240 5.054389 2.413099 20 H 4.576582 4.980571 4.921557 5.217124 2.555078 21 O 2.666692 1.445136 2.054571 2.010321 5.412625 22 O 3.328099 2.272835 2.441754 3.138245 5.425737 16 17 18 19 20 16 H 0.000000 17 H 1.764579 0.000000 18 H 1.766144 1.770025 0.000000 19 O 3.367485 2.721630 2.621798 0.000000 20 H 3.579770 2.455037 2.838688 0.958521 0.000000 21 O 4.928286 5.520264 6.450230 6.173776 6.305948 22 O 4.812489 5.395859 6.455159 6.608009 6.634420 21 22 21 O 0.000000 22 O 1.301746 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.056214 -1.368893 1.606674 2 6 0 2.091992 -0.291899 1.442897 3 1 0 1.368734 0.188230 2.100595 4 1 0 3.086488 0.061948 1.711420 5 6 0 1.811453 0.032292 -0.016907 6 6 0 0.483782 -0.579113 -0.491151 7 1 0 0.564777 -1.662170 -0.369468 8 1 0 0.393332 -0.391260 -1.566883 9 6 0 -0.772922 -0.070299 0.206705 10 1 0 -0.888553 1.004225 0.062638 11 1 0 -0.717479 -0.255713 1.280335 12 6 0 -2.007105 -0.754898 -0.342245 13 1 0 -2.132640 -0.574670 -1.409872 14 1 0 -1.996912 -1.827236 -0.149261 15 6 0 1.856742 1.539339 -0.254975 16 1 0 1.123556 2.066083 0.355318 17 1 0 1.651795 1.772711 -1.302584 18 1 0 2.846391 1.919627 -0.004761 19 8 0 2.869227 -0.596134 -0.742493 20 1 0 2.778010 -0.377389 -1.671251 21 8 0 -3.204820 -0.290160 0.319506 22 8 0 -3.529078 0.910290 -0.065618 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5227047 0.6362604 0.6209914 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.1183083340 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.1036675933 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000435 -0.000029 -0.000014 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.045504172 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000000152 -0.000000483 -0.000001041 2 6 0.000000763 -0.000001153 -0.000005237 3 1 -0.000002279 0.000000340 0.000003404 4 1 0.000001087 0.000000948 0.000002488 5 6 -0.000020702 0.000010909 0.000010174 6 6 0.000011570 -0.000001016 -0.000004003 7 1 -0.000000569 -0.000001486 -0.000001396 8 1 -0.000000366 0.000000778 -0.000000990 9 6 -0.000011061 0.000000121 0.000003328 10 1 0.000001129 0.000003314 -0.000000910 11 1 0.000000591 0.000000423 0.000002509 12 6 0.000017233 -0.000011729 -0.000005912 13 1 -0.000001441 0.000001531 -0.000000790 14 1 0.000000338 -0.000001823 -0.000001181 15 6 0.000002472 -0.000008390 -0.000002324 16 1 -0.000002393 0.000001418 0.000002945 17 1 -0.000000919 0.000000716 0.000000654 18 1 0.000001720 0.000000348 0.000001958 19 8 0.000014471 -0.000007977 -0.000005431 20 1 -0.000000709 0.000001033 -0.000001970 21 8 -0.000012016 0.000032579 -0.000003934 22 8 0.000001232 -0.000020400 0.000007660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032579 RMS 0.000007395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021629 RMS 0.000003647 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.46D-08 DEPred=-1.36D-08 R= 2.55D+00 Trust test= 2.55D+00 RLast= 2.24D-03 DXMaxT set to 3.01D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00107 0.00294 0.00353 0.00421 0.00484 Eigenvalues --- 0.00736 0.01101 0.03238 0.03726 0.04403 Eigenvalues --- 0.04847 0.04891 0.04973 0.05389 0.05444 Eigenvalues --- 0.05542 0.05610 0.05722 0.06521 0.07040 Eigenvalues --- 0.08109 0.08859 0.11749 0.11943 0.12619 Eigenvalues --- 0.13847 0.15837 0.15936 0.15997 0.16009 Eigenvalues --- 0.16055 0.16231 0.16405 0.17098 0.17488 Eigenvalues --- 0.21176 0.22308 0.23839 0.26350 0.28217 Eigenvalues --- 0.29415 0.29495 0.30242 0.31170 0.33649 Eigenvalues --- 0.33924 0.33987 0.34190 0.34240 0.34284 Eigenvalues --- 0.34299 0.34358 0.34381 0.34499 0.34713 Eigenvalues --- 0.36979 0.38813 0.40777 0.52172 0.56914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.67603663D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33972 -0.29037 -0.05671 -0.00508 0.01244 Iteration 1 RMS(Cart)= 0.00043676 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 0.00000 -0.00001 0.00000 -0.00001 2.05972 R2 2.05815 0.00000 -0.00001 0.00002 0.00000 2.05815 R3 2.05827 0.00000 -0.00001 0.00001 0.00000 2.05827 R4 2.87514 0.00000 0.00000 -0.00001 -0.00001 2.87512 R5 2.90393 -0.00001 -0.00001 -0.00002 -0.00003 2.90390 R6 2.88449 -0.00001 0.00000 -0.00003 -0.00003 2.88446 R7 2.69925 0.00002 0.00004 0.00003 0.00008 2.69933 R8 2.06524 0.00000 -0.00001 0.00001 0.00000 2.06524 R9 2.07067 0.00000 -0.00001 0.00001 -0.00001 2.07066 R10 2.88157 0.00001 0.00000 0.00002 0.00002 2.88159 R11 2.06035 0.00000 -0.00001 0.00001 0.00000 2.06035 R12 2.06156 0.00000 -0.00001 0.00001 0.00000 2.06156 R13 2.86169 0.00000 -0.00001 -0.00002 -0.00002 2.86167 R14 2.05978 0.00000 -0.00002 0.00001 -0.00001 2.05976 R15 2.05907 0.00000 -0.00001 0.00001 0.00000 2.05907 R16 2.73091 0.00002 0.00002 0.00004 0.00006 2.73097 R17 2.05926 0.00000 -0.00001 0.00001 0.00000 2.05927 R18 2.06487 0.00000 -0.00001 0.00000 -0.00001 2.06486 R19 2.05853 0.00000 -0.00002 0.00001 0.00000 2.05852 R20 1.81134 0.00000 -0.00002 0.00001 -0.00001 1.81133 R21 2.45994 -0.00002 -0.00002 -0.00002 -0.00004 2.45990 A1 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A2 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A3 1.92694 0.00000 0.00000 -0.00003 -0.00002 1.92692 A4 1.89046 0.00000 -0.00001 -0.00001 -0.00002 1.89044 A5 1.94231 0.00000 0.00001 0.00001 0.00002 1.94233 A6 1.91312 0.00000 0.00000 0.00002 0.00002 1.91314 A7 1.95049 0.00000 0.00000 0.00001 0.00001 1.95050 A8 1.93323 0.00000 0.00002 -0.00001 0.00002 1.93325 A9 1.83082 0.00000 -0.00002 -0.00001 -0.00003 1.83079 A10 1.95016 0.00000 0.00001 0.00000 0.00001 1.95016 A11 1.88388 0.00000 -0.00002 0.00001 -0.00001 1.88388 A12 1.91047 0.00000 0.00000 -0.00001 0.00000 1.91046 A13 1.87120 0.00000 0.00001 0.00002 0.00003 1.87122 A14 1.88187 0.00000 0.00000 0.00001 0.00001 1.88188 A15 2.02422 -0.00001 0.00001 -0.00004 -0.00003 2.02419 A16 1.86014 0.00000 0.00000 0.00000 0.00000 1.86014 A17 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A18 1.90081 0.00000 -0.00002 -0.00001 -0.00003 1.90078 A19 1.93455 0.00000 -0.00002 -0.00002 -0.00004 1.93451 A20 1.93029 0.00000 0.00000 0.00002 0.00001 1.93030 A21 1.93363 0.00000 0.00001 -0.00001 0.00000 1.93363 A22 1.87856 0.00000 0.00000 0.00000 0.00000 1.87857 A23 1.88726 0.00000 0.00001 0.00001 0.00001 1.88727 A24 1.89794 0.00000 0.00001 0.00001 0.00002 1.89795 A25 1.95431 0.00000 0.00002 0.00000 0.00002 1.95433 A26 1.95313 0.00000 0.00000 0.00001 0.00001 1.95314 A27 1.94345 -0.00001 0.00001 -0.00003 -0.00002 1.94342 A28 1.91483 0.00000 0.00000 0.00001 0.00001 1.91483 A29 1.87538 0.00000 -0.00002 -0.00002 -0.00004 1.87534 A30 1.81640 0.00000 -0.00002 0.00003 0.00002 1.81641 A31 1.94974 0.00000 0.00000 -0.00002 -0.00001 1.94972 A32 1.93354 0.00000 0.00002 0.00000 0.00002 1.93356 A33 1.91326 0.00000 0.00000 0.00000 -0.00001 1.91325 A34 1.88337 0.00000 -0.00001 0.00000 -0.00001 1.88336 A35 1.89006 0.00000 -0.00001 0.00000 -0.00001 1.89006 A36 1.89237 0.00000 0.00000 0.00001 0.00001 1.89238 A37 1.89793 0.00000 0.00002 -0.00002 -0.00001 1.89792 A38 1.94715 0.00001 -0.00001 0.00005 0.00004 1.94719 D1 0.95282 0.00000 0.00004 0.00017 0.00022 0.95304 D2 3.13958 0.00000 0.00007 0.00018 0.00025 3.13983 D3 -1.08397 0.00000 0.00007 0.00016 0.00023 -1.08374 D4 -1.15882 0.00000 0.00004 0.00018 0.00022 -1.15860 D5 1.02794 0.00000 0.00006 0.00019 0.00025 1.02819 D6 3.08757 0.00000 0.00007 0.00017 0.00024 3.08781 D7 3.03359 0.00000 0.00004 0.00017 0.00021 3.03380 D8 -1.06284 0.00000 0.00007 0.00018 0.00025 -1.06259 D9 0.99679 0.00000 0.00007 0.00016 0.00023 0.99703 D10 -1.05014 0.00000 0.00020 0.00018 0.00038 -1.04976 D11 -3.04707 0.00000 0.00020 0.00016 0.00036 -3.04671 D12 1.10043 0.00000 0.00022 0.00019 0.00041 1.10084 D13 3.05568 0.00000 0.00017 0.00017 0.00034 3.05603 D14 1.05875 0.00000 0.00017 0.00016 0.00033 1.05908 D15 -1.07693 0.00000 0.00019 0.00019 0.00038 -1.07656 D16 0.95427 0.00000 0.00017 0.00018 0.00035 0.95462 D17 -1.04266 0.00000 0.00017 0.00016 0.00033 -1.04233 D18 3.10484 0.00000 0.00019 0.00019 0.00038 3.10522 D19 -1.03773 0.00000 0.00004 0.00012 0.00016 -1.03757 D20 -3.13808 0.00000 0.00003 0.00013 0.00016 -3.13792 D21 1.05738 0.00000 0.00002 0.00011 0.00014 1.05752 D22 1.14922 0.00000 0.00006 0.00013 0.00019 1.14941 D23 -0.95114 0.00000 0.00006 0.00014 0.00020 -0.95094 D24 -3.03886 0.00000 0.00005 0.00012 0.00017 -3.03869 D25 -3.04817 0.00000 0.00005 0.00014 0.00019 -3.04798 D26 1.13466 0.00000 0.00004 0.00015 0.00019 1.13485 D27 -0.95306 0.00000 0.00003 0.00013 0.00017 -0.95289 D28 -3.07734 0.00000 -0.00004 -0.00003 -0.00007 -3.07741 D29 1.12382 0.00000 -0.00003 -0.00004 -0.00007 1.12375 D30 -1.00232 0.00000 -0.00003 -0.00005 -0.00007 -1.00239 D31 1.05338 0.00000 0.00012 0.00029 0.00041 1.05379 D32 -1.02876 0.00000 0.00013 0.00029 0.00042 -1.02834 D33 -3.13458 0.00000 0.00012 0.00028 0.00040 -3.13419 D34 -3.10422 0.00000 0.00014 0.00031 0.00044 -3.10377 D35 1.09683 0.00000 0.00015 0.00031 0.00046 1.09728 D36 -1.00900 0.00000 0.00014 0.00029 0.00043 -1.00856 D37 -1.07227 0.00000 0.00013 0.00031 0.00044 -1.07183 D38 3.12877 0.00000 0.00014 0.00032 0.00045 3.12922 D39 1.02295 0.00000 0.00013 0.00030 0.00043 1.02337 D40 -1.05054 0.00000 0.00006 0.00012 0.00019 -1.05035 D41 1.10773 0.00000 0.00008 0.00014 0.00022 1.10795 D42 3.13253 0.00000 0.00007 0.00017 0.00024 3.13277 D43 1.07270 0.00000 0.00005 0.00009 0.00014 1.07285 D44 -3.05222 0.00000 0.00007 0.00011 0.00018 -3.05203 D45 -1.02742 0.00000 0.00006 0.00013 0.00019 -1.02722 D46 3.10773 0.00000 0.00006 0.00010 0.00016 3.10789 D47 -1.01719 0.00000 0.00008 0.00012 0.00020 -1.01699 D48 1.00761 0.00000 0.00007 0.00014 0.00021 1.00782 D49 1.28950 0.00000 0.00006 0.00001 0.00007 1.28957 D50 -0.85653 0.00000 0.00004 0.00004 0.00008 -0.85645 D51 -2.88659 0.00000 0.00005 0.00003 0.00008 -2.88651 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001829 0.001800 NO RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-5.254748D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062414 -1.380345 1.595506 2 6 0 2.099825 -0.302432 1.438295 3 1 0 1.377873 0.174838 2.099500 4 1 0 3.095102 0.048146 1.708204 5 6 0 1.818675 0.031111 -0.019276 6 6 0 0.489509 -0.574963 -0.496114 7 1 0 0.568436 -1.658858 -0.380711 8 1 0 0.398691 -0.380755 -1.570682 9 6 0 -0.765720 -0.067641 0.205502 10 1 0 -0.879498 1.007849 0.067275 11 1 0 -0.709746 -0.258896 1.278079 12 6 0 -2.001568 -0.747051 -0.346110 13 1 0 -2.127557 -0.561026 -1.412684 14 1 0 -1.993273 -1.820396 -0.158713 15 6 0 1.866573 1.539465 -0.248276 16 1 0 1.134982 2.063878 0.365929 17 1 0 1.661028 1.779572 -1.294241 18 1 0 2.857179 1.916368 0.003260 19 8 0 2.874724 -0.594895 -0.749529 20 1 0 2.783117 -0.370427 -1.676878 21 8 0 -3.197948 -0.283462 0.318922 22 8 0 -3.520277 0.919529 -0.059766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089959 0.000000 3 H 1.772343 1.089125 0.000000 4 H 1.766277 1.089189 1.765798 0.000000 5 C 2.158503 1.521450 2.168911 2.147963 0.000000 6 C 2.738165 2.531666 2.844047 3.469352 1.536679 7 H 2.492984 2.737485 3.188898 3.696143 2.133009 8 H 3.713744 3.457446 3.838974 4.266812 2.143093 9 C 3.413744 3.128299 2.870717 4.144572 2.596031 10 H 4.085805 3.531699 3.149535 4.405806 2.870827 11 H 3.007205 2.814472 2.284953 3.841374 2.856597 12 C 4.548284 4.494798 4.272179 5.552351 3.912367 13 H 5.222676 5.105459 5.016470 6.114508 4.226696 14 H 4.440667 4.648451 4.521627 5.733096 4.240102 15 C 3.458783 2.508289 2.759183 2.749751 1.526391 16 H 3.772885 2.771338 2.575410 3.115598 2.178982 17 H 4.300793 3.463241 3.764682 3.750878 2.169679 18 H 3.746360 2.748815 3.100887 2.540413 2.152486 19 O 2.603069 2.339355 3.309082 2.550004 1.428424 20 H 3.499692 3.189956 4.066087 3.425102 1.959344 21 O 5.523063 5.414772 4.931393 6.453105 5.037841 22 O 6.260653 5.943309 5.404522 6.902773 5.412516 6 7 8 9 10 6 C 0.000000 7 H 1.092875 0.000000 8 H 1.095747 1.754535 0.000000 9 C 1.524873 2.157682 2.146793 0.000000 10 H 2.167229 3.067333 2.498978 1.090290 0.000000 11 H 2.164687 2.518974 3.059235 1.090932 1.760541 12 C 2.501515 2.727180 2.719373 1.514329 2.123583 13 H 2.772963 3.088460 2.537595 2.171762 2.491847 14 H 2.798061 2.576379 3.128532 2.170642 3.048038 15 C 2.535456 3.454269 2.755120 3.117319 2.814799 16 H 2.850129 3.838907 3.204500 2.860381 2.294018 17 H 2.748326 3.721706 2.517325 3.398607 2.983882 18 H 3.473034 4.262396 3.714597 4.135528 3.846071 19 O 2.398723 2.566517 2.617420 3.800384 4.162949 20 H 2.587794 2.871396 2.386813 4.028558 4.284445 21 O 3.787690 4.070240 4.063974 2.444417 2.665713 22 O 4.301428 4.844446 4.396807 2.938104 2.645308 11 12 13 14 15 11 H 0.000000 12 C 2.131922 0.000000 13 H 3.056415 1.089980 0.000000 14 H 2.479938 1.089613 1.782270 0.000000 15 C 3.493034 4.494469 4.660578 5.118115 0.000000 16 H 3.103275 4.271565 4.549477 5.014859 1.089717 17 H 4.048796 4.549438 4.454863 5.253866 1.092677 18 H 4.368054 5.551872 5.743690 6.125074 1.089323 19 O 4.131891 4.895317 5.046161 5.054534 2.413114 20 H 4.576495 4.980563 4.921468 5.217388 2.555122 21 O 2.666784 1.445167 2.054565 2.010359 5.412408 22 O 3.328302 2.272874 2.441741 3.138267 5.425681 16 17 18 19 20 16 H 0.000000 17 H 1.764574 0.000000 18 H 1.766141 1.770028 0.000000 19 O 3.367496 2.721739 2.621725 0.000000 20 H 3.579840 2.455197 2.838623 0.958517 0.000000 21 O 4.928133 5.519787 6.450075 6.173810 6.305865 22 O 4.812710 5.395324 6.455200 6.607972 6.634140 21 22 21 O 0.000000 22 O 1.301725 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.056807 -1.370246 1.605351 2 6 0 2.092246 -0.293094 1.442561 3 1 0 1.368926 0.186212 2.100791 4 1 0 3.086662 0.060804 1.711308 5 6 0 1.811443 0.032320 -0.016913 6 6 0 0.483771 -0.578791 -0.491481 7 1 0 0.564710 -1.661917 -0.370389 8 1 0 0.393308 -0.390350 -1.567105 9 6 0 -0.772909 -0.070253 0.206647 10 1 0 -0.888666 1.004282 0.062752 11 1 0 -0.717295 -0.255819 1.280242 12 6 0 -2.007070 -0.754908 -0.342250 13 1 0 -2.132694 -0.574676 -1.409860 14 1 0 -1.996833 -1.827246 -0.149267 15 6 0 1.856588 1.539554 -0.253724 16 1 0 1.123570 2.065739 0.357256 17 1 0 1.651290 1.773820 -1.301061 18 1 0 2.846295 1.919672 -0.003490 19 8 0 2.869192 -0.595434 -0.743194 20 1 0 2.777782 -0.375968 -1.671759 21 8 0 -3.204793 -0.290179 0.319562 22 8 0 -3.529183 0.910202 -0.065593 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5227706 0.6362545 0.6209845 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.1178618465 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.1032211175 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000321 -0.000013 -0.000010 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.045504192 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000000303 -0.000002564 -0.000000070 2 6 0.000000834 0.000000106 -0.000001716 3 1 -0.000002785 0.000000791 0.000002194 4 1 0.000001889 0.000000442 0.000001209 5 6 0.000000392 -0.000001519 -0.000001995 6 6 0.000002492 0.000000493 -0.000000179 7 1 -0.000000164 -0.000002508 -0.000000684 8 1 -0.000000138 0.000000867 -0.000002331 9 6 -0.000002558 0.000000096 -0.000000388 10 1 -0.000000526 0.000001830 -0.000000564 11 1 -0.000000232 -0.000000192 0.000002590 12 6 0.000002118 -0.000001988 -0.000001122 13 1 0.000000958 0.000001863 -0.000004705 14 1 -0.000001495 -0.000000253 -0.000000379 15 6 0.000000443 -0.000001396 0.000000598 16 1 -0.000001585 0.000001112 0.000002394 17 1 -0.000000397 0.000000535 -0.000001550 18 1 0.000002754 0.000000882 0.000001608 19 8 0.000000289 -0.000001658 0.000009231 20 1 -0.000001164 0.000003009 -0.000006387 21 8 -0.000003402 0.000007048 0.000001979 22 8 0.000002579 -0.000006995 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009231 RMS 0.000002451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007413 RMS 0.000001536 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.00D-08 DEPred=-5.25D-09 R= 3.81D+00 Trust test= 3.81D+00 RLast= 2.01D-03 DXMaxT set to 3.01D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00094 0.00294 0.00353 0.00423 0.00481 Eigenvalues --- 0.00697 0.01106 0.03229 0.03718 0.04416 Eigenvalues --- 0.04838 0.04889 0.04992 0.05375 0.05444 Eigenvalues --- 0.05541 0.05613 0.05723 0.06553 0.07048 Eigenvalues --- 0.08144 0.08840 0.11821 0.11959 0.12613 Eigenvalues --- 0.14003 0.15781 0.15950 0.15995 0.16010 Eigenvalues --- 0.16062 0.16288 0.16403 0.17143 0.17505 Eigenvalues --- 0.20904 0.22290 0.23705 0.26304 0.28511 Eigenvalues --- 0.29498 0.29619 0.31228 0.31870 0.33656 Eigenvalues --- 0.33977 0.34013 0.34188 0.34234 0.34279 Eigenvalues --- 0.34319 0.34361 0.34448 0.34542 0.34795 Eigenvalues --- 0.36477 0.37567 0.42507 0.51116 0.56344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.10790072D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16274 -0.17170 -0.00860 0.00634 0.01121 Iteration 1 RMS(Cart)= 0.00012331 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 2.05972 0.00000 0.00000 0.00000 0.00000 2.05973 R2 2.05815 0.00000 0.00000 0.00001 0.00001 2.05816 R3 2.05827 0.00000 0.00000 0.00000 0.00001 2.05828 R4 2.87512 0.00000 0.00000 0.00000 0.00000 2.87513 R5 2.90390 0.00000 0.00000 0.00001 0.00000 2.90390 R6 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R7 2.69933 0.00000 0.00001 -0.00001 0.00001 2.69934 R8 2.06524 0.00000 0.00000 0.00001 0.00001 2.06524 R9 2.07066 0.00000 0.00000 0.00000 0.00000 2.07067 R10 2.88159 0.00000 0.00001 0.00001 0.00001 2.88161 R11 2.06035 0.00000 0.00000 0.00000 0.00000 2.06035 R12 2.06156 0.00000 0.00000 0.00001 0.00001 2.06157 R13 2.86167 0.00000 0.00000 0.00000 0.00000 2.86167 R14 2.05976 0.00000 0.00000 0.00001 0.00001 2.05977 R15 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R16 2.73097 0.00000 0.00001 0.00000 0.00001 2.73099 R17 2.05927 0.00000 0.00000 0.00001 0.00001 2.05927 R18 2.06486 0.00000 0.00000 0.00001 0.00001 2.06487 R19 2.05852 0.00000 0.00000 0.00001 0.00001 2.05853 R20 1.81133 0.00001 0.00000 0.00001 0.00001 1.81135 R21 2.45990 -0.00001 -0.00001 0.00000 -0.00002 2.45989 A1 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A2 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A3 1.92692 0.00000 0.00000 -0.00001 -0.00001 1.92691 A4 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A5 1.94233 0.00000 0.00000 0.00000 0.00001 1.94234 A6 1.91314 0.00000 0.00000 0.00000 0.00000 1.91315 A7 1.95050 0.00000 0.00000 0.00000 0.00001 1.95051 A8 1.93325 0.00000 0.00000 0.00000 0.00000 1.93324 A9 1.83079 0.00000 -0.00001 0.00000 -0.00001 1.83078 A10 1.95016 0.00000 0.00000 0.00000 0.00000 1.95017 A11 1.88388 0.00000 0.00000 0.00000 0.00000 1.88388 A12 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A13 1.87122 0.00000 0.00000 0.00000 0.00001 1.87123 A14 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A15 2.02419 0.00000 -0.00001 0.00000 0.00000 2.02418 A16 1.86014 0.00000 0.00000 0.00000 0.00000 1.86014 A17 1.91859 0.00000 0.00000 0.00000 0.00001 1.91860 A18 1.90078 0.00000 0.00000 -0.00001 -0.00001 1.90077 A19 1.93451 0.00000 -0.00001 0.00000 -0.00001 1.93450 A20 1.93030 0.00000 0.00000 0.00001 0.00001 1.93031 A21 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A22 1.87857 0.00000 0.00000 0.00000 0.00000 1.87857 A23 1.88727 0.00000 0.00000 -0.00001 -0.00001 1.88727 A24 1.89795 0.00000 0.00000 0.00000 0.00000 1.89796 A25 1.95433 0.00000 0.00001 -0.00001 0.00000 1.95433 A26 1.95314 0.00000 0.00001 0.00001 0.00001 1.95315 A27 1.94342 0.00000 -0.00001 -0.00001 -0.00002 1.94341 A28 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A29 1.87534 0.00000 -0.00001 0.00001 0.00001 1.87535 A30 1.81641 0.00000 0.00000 -0.00001 -0.00001 1.81640 A31 1.94972 0.00000 0.00000 0.00000 0.00000 1.94972 A32 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A33 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A34 1.88336 0.00000 0.00000 0.00000 0.00000 1.88336 A35 1.89006 0.00000 0.00000 0.00000 0.00000 1.89005 A36 1.89238 0.00000 0.00000 0.00000 0.00000 1.89239 A37 1.89792 0.00000 0.00000 -0.00001 -0.00001 1.89791 A38 1.94719 0.00000 0.00001 -0.00002 -0.00001 1.94718 D1 0.95304 0.00000 0.00002 0.00005 0.00006 0.95310 D2 3.13983 0.00000 0.00003 0.00005 0.00007 3.13990 D3 -1.08374 0.00000 0.00002 0.00004 0.00007 -1.08367 D4 -1.15860 0.00000 0.00002 0.00005 0.00007 -1.15853 D5 1.02819 0.00000 0.00003 0.00005 0.00007 1.02827 D6 3.08781 0.00000 0.00002 0.00004 0.00007 3.08788 D7 3.03380 0.00000 0.00002 0.00004 0.00006 3.03387 D8 -1.06259 0.00000 0.00003 0.00004 0.00007 -1.06252 D9 0.99703 0.00000 0.00002 0.00004 0.00006 0.99709 D10 -1.04976 0.00000 0.00003 0.00006 0.00010 -1.04966 D11 -3.04671 0.00000 0.00003 0.00006 0.00009 -3.04661 D12 1.10084 0.00000 0.00003 0.00007 0.00011 1.10095 D13 3.05603 0.00000 0.00002 0.00007 0.00009 3.05612 D14 1.05908 0.00000 0.00002 0.00007 0.00009 1.05917 D15 -1.07656 0.00000 0.00002 0.00008 0.00010 -1.07645 D16 0.95462 0.00000 0.00003 0.00007 0.00009 0.95471 D17 -1.04233 0.00000 0.00002 0.00007 0.00009 -1.04224 D18 3.10522 0.00000 0.00003 0.00008 0.00010 3.10532 D19 -1.03757 0.00000 0.00001 0.00005 0.00006 -1.03751 D20 -3.13792 0.00000 0.00001 0.00005 0.00006 -3.13786 D21 1.05752 0.00000 0.00001 0.00005 0.00006 1.05758 D22 1.14941 0.00000 0.00002 0.00005 0.00007 1.14948 D23 -0.95094 0.00000 0.00002 0.00005 0.00007 -0.95087 D24 -3.03869 0.00000 0.00002 0.00005 0.00007 -3.03862 D25 -3.04798 0.00000 0.00002 0.00006 0.00007 -3.04791 D26 1.13485 0.00000 0.00002 0.00005 0.00007 1.13493 D27 -0.95289 0.00000 0.00001 0.00005 0.00007 -0.95282 D28 -3.07741 0.00000 0.00000 0.00001 0.00001 -3.07740 D29 1.12375 0.00000 0.00000 0.00001 0.00001 1.12375 D30 -1.00239 0.00000 0.00000 0.00001 0.00000 -1.00239 D31 1.05379 0.00000 0.00003 0.00010 0.00013 1.05392 D32 -1.02834 0.00000 0.00004 0.00009 0.00013 -1.02821 D33 -3.13419 0.00000 0.00003 0.00008 0.00012 -3.13407 D34 -3.10377 0.00000 0.00003 0.00011 0.00014 -3.10363 D35 1.09728 0.00000 0.00004 0.00010 0.00014 1.09743 D36 -1.00856 0.00000 0.00004 0.00010 0.00013 -1.00843 D37 -1.07183 0.00000 0.00003 0.00010 0.00014 -1.07170 D38 3.12922 0.00000 0.00004 0.00010 0.00014 3.12936 D39 1.02337 0.00000 0.00003 0.00009 0.00013 1.02350 D40 -1.05035 0.00000 0.00001 0.00003 0.00004 -1.05031 D41 1.10795 0.00000 0.00002 0.00004 0.00006 1.10801 D42 3.13277 0.00000 0.00002 0.00002 0.00004 3.13281 D43 1.07285 0.00000 0.00000 0.00002 0.00003 1.07287 D44 -3.05203 0.00000 0.00002 0.00003 0.00005 -3.05199 D45 -1.02722 0.00000 0.00002 0.00002 0.00003 -1.02719 D46 3.10789 0.00000 0.00000 0.00002 0.00002 3.10791 D47 -1.01699 0.00000 0.00002 0.00003 0.00005 -1.01695 D48 1.00782 0.00000 0.00002 0.00001 0.00003 1.00785 D49 1.28957 0.00000 0.00004 0.00003 0.00007 1.28964 D50 -0.85645 0.00000 0.00005 0.00003 0.00008 -0.85637 D51 -2.88651 0.00000 0.00005 0.00003 0.00007 -2.88644 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-6.014707D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5214 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5367 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4284 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5249 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5143 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4452 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0927 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8477 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2965 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4042 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3142 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2874 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.615 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.7556 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7668 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.8964 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7362 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.9381 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4615 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2133 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8239 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.9773 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5781 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9273 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9067 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.8395 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5981 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.7887 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6339 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.1327 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7446 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9749 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9066 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.35 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.712 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.449 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.0728 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7108 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7846 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6213 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9088 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2922 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4256 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7427 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.566 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.6051 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.8988 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.0937 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.3827 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.9111 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.9186 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.8242 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.8821 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 57.1254 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.1466 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -174.5634 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.0737 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 175.0976 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.6808 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -61.6821 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 54.6955 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -59.7213 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 177.9159 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.4484 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.7896 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.5914 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.8563 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.485 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.1039 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.6364 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 65.0224 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.5966 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.3226 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 64.3861 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -57.4328 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 60.3778 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -58.9194 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -179.5757 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -177.833 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.8698 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -57.7865 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.4115 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.2913 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 58.635 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -60.1808 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 63.481 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 179.4942 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 61.4696 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -174.8686 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -58.8554 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 178.0689 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -58.2692 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 57.744 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 73.8867 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -49.0707 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -165.385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062414 -1.380345 1.595506 2 6 0 2.099825 -0.302432 1.438295 3 1 0 1.377873 0.174838 2.099500 4 1 0 3.095102 0.048146 1.708204 5 6 0 1.818675 0.031111 -0.019276 6 6 0 0.489509 -0.574963 -0.496114 7 1 0 0.568436 -1.658858 -0.380711 8 1 0 0.398691 -0.380755 -1.570682 9 6 0 -0.765720 -0.067641 0.205502 10 1 0 -0.879498 1.007849 0.067275 11 1 0 -0.709746 -0.258896 1.278079 12 6 0 -2.001568 -0.747051 -0.346110 13 1 0 -2.127557 -0.561026 -1.412684 14 1 0 -1.993273 -1.820396 -0.158713 15 6 0 1.866573 1.539465 -0.248276 16 1 0 1.134982 2.063878 0.365929 17 1 0 1.661028 1.779572 -1.294241 18 1 0 2.857179 1.916368 0.003260 19 8 0 2.874724 -0.594895 -0.749529 20 1 0 2.783117 -0.370427 -1.676878 21 8 0 -3.197948 -0.283462 0.318922 22 8 0 -3.520277 0.919529 -0.059766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089959 0.000000 3 H 1.772343 1.089125 0.000000 4 H 1.766277 1.089189 1.765798 0.000000 5 C 2.158503 1.521450 2.168911 2.147963 0.000000 6 C 2.738165 2.531666 2.844047 3.469352 1.536679 7 H 2.492984 2.737485 3.188898 3.696143 2.133009 8 H 3.713744 3.457446 3.838974 4.266812 2.143093 9 C 3.413744 3.128299 2.870717 4.144572 2.596031 10 H 4.085805 3.531699 3.149535 4.405806 2.870827 11 H 3.007205 2.814472 2.284953 3.841374 2.856597 12 C 4.548284 4.494798 4.272179 5.552351 3.912367 13 H 5.222676 5.105459 5.016470 6.114508 4.226696 14 H 4.440667 4.648451 4.521627 5.733096 4.240102 15 C 3.458783 2.508289 2.759183 2.749751 1.526391 16 H 3.772885 2.771338 2.575410 3.115598 2.178982 17 H 4.300793 3.463241 3.764682 3.750878 2.169679 18 H 3.746360 2.748815 3.100887 2.540413 2.152486 19 O 2.603069 2.339355 3.309082 2.550004 1.428424 20 H 3.499692 3.189956 4.066087 3.425102 1.959344 21 O 5.523063 5.414772 4.931393 6.453105 5.037841 22 O 6.260653 5.943309 5.404522 6.902773 5.412516 6 7 8 9 10 6 C 0.000000 7 H 1.092875 0.000000 8 H 1.095747 1.754535 0.000000 9 C 1.524873 2.157682 2.146793 0.000000 10 H 2.167229 3.067333 2.498978 1.090290 0.000000 11 H 2.164687 2.518974 3.059235 1.090932 1.760541 12 C 2.501515 2.727180 2.719373 1.514329 2.123583 13 H 2.772963 3.088460 2.537595 2.171762 2.491847 14 H 2.798061 2.576379 3.128532 2.170642 3.048038 15 C 2.535456 3.454269 2.755120 3.117319 2.814799 16 H 2.850129 3.838907 3.204500 2.860381 2.294018 17 H 2.748326 3.721706 2.517325 3.398607 2.983882 18 H 3.473034 4.262396 3.714597 4.135528 3.846071 19 O 2.398723 2.566517 2.617420 3.800384 4.162949 20 H 2.587794 2.871396 2.386813 4.028558 4.284445 21 O 3.787690 4.070240 4.063974 2.444417 2.665713 22 O 4.301428 4.844446 4.396807 2.938104 2.645308 11 12 13 14 15 11 H 0.000000 12 C 2.131922 0.000000 13 H 3.056415 1.089980 0.000000 14 H 2.479938 1.089613 1.782270 0.000000 15 C 3.493034 4.494469 4.660578 5.118115 0.000000 16 H 3.103275 4.271565 4.549477 5.014859 1.089717 17 H 4.048796 4.549438 4.454863 5.253866 1.092677 18 H 4.368054 5.551872 5.743690 6.125074 1.089323 19 O 4.131891 4.895317 5.046161 5.054534 2.413114 20 H 4.576495 4.980563 4.921468 5.217388 2.555122 21 O 2.666784 1.445167 2.054565 2.010359 5.412408 22 O 3.328302 2.272874 2.441741 3.138267 5.425681 16 17 18 19 20 16 H 0.000000 17 H 1.764574 0.000000 18 H 1.766141 1.770028 0.000000 19 O 3.367496 2.721739 2.621725 0.000000 20 H 3.579840 2.455197 2.838623 0.958517 0.000000 21 O 4.928133 5.519787 6.450075 6.173810 6.305865 22 O 4.812710 5.395324 6.455200 6.607972 6.634140 21 22 21 O 0.000000 22 O 1.301725 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.056807 -1.370246 1.605351 2 6 0 2.092246 -0.293094 1.442561 3 1 0 1.368926 0.186212 2.100791 4 1 0 3.086662 0.060804 1.711308 5 6 0 1.811443 0.032320 -0.016913 6 6 0 0.483771 -0.578791 -0.491481 7 1 0 0.564710 -1.661917 -0.370389 8 1 0 0.393308 -0.390350 -1.567105 9 6 0 -0.772909 -0.070253 0.206647 10 1 0 -0.888666 1.004282 0.062752 11 1 0 -0.717295 -0.255819 1.280242 12 6 0 -2.007070 -0.754908 -0.342250 13 1 0 -2.132694 -0.574676 -1.409860 14 1 0 -1.996833 -1.827246 -0.149267 15 6 0 1.856588 1.539554 -0.253724 16 1 0 1.123570 2.065739 0.357256 17 1 0 1.651290 1.773820 -1.301061 18 1 0 2.846295 1.919672 -0.003490 19 8 0 2.869192 -0.595434 -0.743194 20 1 0 2.777782 -0.375968 -1.671759 21 8 0 -3.204793 -0.290179 0.319562 22 8 0 -3.529183 0.910202 -0.065593 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5227706 0.6362545 0.6209845 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37635 -19.32358 -19.25512 -10.35517 -10.35367 Alpha occ. eigenvalues -- -10.30187 -10.29671 -10.28148 -10.27681 -1.31052 Alpha occ. eigenvalues -- -1.13392 -0.99156 -0.91971 -0.86634 -0.79974 Alpha occ. eigenvalues -- -0.78441 -0.72178 -0.66881 -0.62093 -0.61485 Alpha occ. eigenvalues -- -0.60250 -0.58219 -0.56500 -0.54364 -0.53716 Alpha occ. eigenvalues -- -0.49592 -0.49034 -0.48092 -0.47235 -0.46284 Alpha occ. eigenvalues -- -0.44663 -0.43769 -0.43396 -0.40925 -0.37597 Alpha occ. eigenvalues -- -0.37003 -0.35785 Alpha virt. eigenvalues -- 0.02657 0.03465 0.03503 0.04390 0.05021 Alpha virt. eigenvalues -- 0.05192 0.05569 0.05869 0.06660 0.07288 Alpha virt. eigenvalues -- 0.07937 0.08159 0.09365 0.09831 0.10461 Alpha virt. eigenvalues -- 0.10808 0.11314 0.11717 0.12017 0.12234 Alpha virt. eigenvalues -- 0.12653 0.13259 0.13373 0.13751 0.14557 Alpha virt. eigenvalues -- 0.14647 0.14998 0.15679 0.15763 0.16435 Alpha virt. eigenvalues -- 0.17293 0.17502 0.18076 0.18224 0.19003 Alpha virt. eigenvalues -- 0.19055 0.19782 0.20533 0.20735 0.21782 Alpha virt. eigenvalues -- 0.22318 0.22579 0.22998 0.23413 0.23736 Alpha virt. eigenvalues -- 0.24863 0.25114 0.25448 0.25861 0.25955 Alpha virt. eigenvalues -- 0.26222 0.26974 0.27574 0.28150 0.28488 Alpha virt. eigenvalues -- 0.29032 0.29196 0.30024 0.30470 0.30708 Alpha virt. eigenvalues -- 0.31111 0.31234 0.32246 0.32420 0.32795 Alpha virt. eigenvalues -- 0.33132 0.34136 0.34498 0.35234 0.35728 Alpha virt. eigenvalues -- 0.36028 0.36299 0.36425 0.36889 0.37664 Alpha virt. eigenvalues -- 0.37915 0.38034 0.38421 0.38788 0.39255 Alpha virt. eigenvalues -- 0.39335 0.40296 0.40689 0.41053 0.41121 Alpha virt. eigenvalues -- 0.41947 0.42481 0.42676 0.43471 0.44106 Alpha virt. eigenvalues -- 0.44268 0.44745 0.45197 0.46001 0.46421 Alpha virt. eigenvalues -- 0.46730 0.47810 0.48639 0.48948 0.49126 Alpha virt. eigenvalues -- 0.49678 0.50005 0.50139 0.50505 0.51197 Alpha virt. eigenvalues -- 0.51306 0.52330 0.52467 0.52804 0.53544 Alpha virt. eigenvalues -- 0.54213 0.54770 0.54930 0.55689 0.55916 Alpha virt. eigenvalues -- 0.56310 0.57379 0.58056 0.58481 0.59153 Alpha virt. eigenvalues -- 0.59368 0.59865 0.60665 0.60771 0.62047 Alpha virt. eigenvalues -- 0.62394 0.62631 0.63426 0.64088 0.64386 Alpha virt. eigenvalues -- 0.65327 0.66454 0.66853 0.67557 0.68253 Alpha virt. eigenvalues -- 0.68868 0.69220 0.69803 0.70439 0.71436 Alpha virt. eigenvalues -- 0.71881 0.72436 0.72706 0.73186 0.74819 Alpha virt. eigenvalues -- 0.75783 0.76467 0.76714 0.77326 0.78108 Alpha virt. eigenvalues -- 0.78222 0.78952 0.79257 0.79970 0.80357 Alpha virt. eigenvalues -- 0.80768 0.81694 0.82619 0.83251 0.83609 Alpha virt. eigenvalues -- 0.84206 0.84591 0.85658 0.85906 0.86347 Alpha virt. eigenvalues -- 0.86613 0.87471 0.87845 0.88346 0.88918 Alpha virt. eigenvalues -- 0.89483 0.89797 0.90048 0.91507 0.92149 Alpha virt. eigenvalues -- 0.92724 0.93384 0.94245 0.94292 0.94483 Alpha virt. eigenvalues -- 0.95154 0.95378 0.95927 0.96816 0.97143 Alpha virt. eigenvalues -- 0.98062 0.99033 0.99543 1.00171 1.00705 Alpha virt. eigenvalues -- 1.01795 1.02392 1.03385 1.03892 1.04150 Alpha virt. eigenvalues -- 1.04333 1.04881 1.05991 1.06399 1.06620 Alpha virt. eigenvalues -- 1.06881 1.08153 1.08469 1.08809 1.09711 Alpha virt. eigenvalues -- 1.10481 1.11170 1.11411 1.12401 1.13167 Alpha virt. eigenvalues -- 1.13492 1.13941 1.14435 1.15456 1.16403 Alpha virt. eigenvalues -- 1.17097 1.17450 1.18207 1.18516 1.19376 Alpha virt. eigenvalues -- 1.20424 1.20928 1.21397 1.22097 1.22634 Alpha virt. eigenvalues -- 1.23369 1.23589 1.25275 1.25652 1.26797 Alpha virt. eigenvalues -- 1.27616 1.29001 1.29192 1.30144 1.30645 Alpha virt. eigenvalues -- 1.31976 1.32275 1.32899 1.34118 1.35121 Alpha virt. eigenvalues -- 1.35146 1.36547 1.38040 1.38703 1.38931 Alpha virt. eigenvalues -- 1.39816 1.40056 1.40538 1.42214 1.42439 Alpha virt. eigenvalues -- 1.42844 1.43058 1.44042 1.44836 1.45517 Alpha virt. eigenvalues -- 1.46215 1.47287 1.47368 1.48203 1.49016 Alpha virt. eigenvalues -- 1.50124 1.50770 1.51253 1.51655 1.53146 Alpha virt. eigenvalues -- 1.53834 1.54555 1.54949 1.56238 1.56626 Alpha virt. eigenvalues -- 1.57764 1.58611 1.59639 1.59778 1.60231 Alpha virt. eigenvalues -- 1.61160 1.61666 1.62212 1.62485 1.62976 Alpha virt. eigenvalues -- 1.63593 1.63848 1.64674 1.64974 1.65791 Alpha virt. eigenvalues -- 1.66334 1.67012 1.67944 1.68556 1.69295 Alpha virt. eigenvalues -- 1.69532 1.70567 1.70995 1.71554 1.71972 Alpha virt. eigenvalues -- 1.72818 1.73354 1.74143 1.75168 1.75410 Alpha virt. eigenvalues -- 1.76893 1.77632 1.78588 1.79385 1.80433 Alpha virt. eigenvalues -- 1.81267 1.82224 1.82469 1.82891 1.84044 Alpha virt. eigenvalues -- 1.85034 1.85408 1.86762 1.88002 1.88408 Alpha virt. eigenvalues -- 1.89676 1.90110 1.91734 1.92112 1.92296 Alpha virt. eigenvalues -- 1.93988 1.94835 1.95085 1.96008 1.96604 Alpha virt. eigenvalues -- 1.98083 1.98806 1.99706 2.00190 2.00636 Alpha virt. eigenvalues -- 2.01280 2.01874 2.02803 2.04862 2.05468 Alpha virt. eigenvalues -- 2.05716 2.06682 2.07194 2.08674 2.09113 Alpha virt. eigenvalues -- 2.10347 2.11223 2.12861 2.13693 2.14543 Alpha virt. eigenvalues -- 2.15909 2.16631 2.17101 2.17808 2.18088 Alpha virt. eigenvalues -- 2.19327 2.21046 2.21332 2.21699 2.22446 Alpha virt. eigenvalues -- 2.23932 2.25300 2.25702 2.26513 2.27865 Alpha virt. eigenvalues -- 2.28469 2.30646 2.31464 2.32915 2.34666 Alpha virt. eigenvalues -- 2.35091 2.36034 2.37200 2.38099 2.38554 Alpha virt. eigenvalues -- 2.39049 2.40228 2.42268 2.43282 2.44850 Alpha virt. eigenvalues -- 2.47027 2.48199 2.49088 2.49253 2.51496 Alpha virt. eigenvalues -- 2.53111 2.54852 2.57310 2.57800 2.59497 Alpha virt. eigenvalues -- 2.62769 2.63637 2.65968 2.67118 2.68618 Alpha virt. eigenvalues -- 2.69840 2.73736 2.74341 2.76221 2.77740 Alpha virt. eigenvalues -- 2.79573 2.80855 2.83819 2.86997 2.87708 Alpha virt. eigenvalues -- 2.90656 2.90961 2.91233 2.92460 2.97082 Alpha virt. eigenvalues -- 2.97790 3.00998 3.02033 3.03779 3.04929 Alpha virt. eigenvalues -- 3.08482 3.09885 3.10526 3.15375 3.16560 Alpha virt. eigenvalues -- 3.22501 3.23143 3.25893 3.26805 3.28658 Alpha virt. eigenvalues -- 3.30388 3.31563 3.31731 3.33247 3.34323 Alpha virt. eigenvalues -- 3.36758 3.37957 3.38981 3.40029 3.41874 Alpha virt. eigenvalues -- 3.42891 3.44045 3.45460 3.47109 3.48890 Alpha virt. eigenvalues -- 3.50454 3.50965 3.51430 3.51656 3.53128 Alpha virt. eigenvalues -- 3.54290 3.55359 3.56242 3.57644 3.58414 Alpha virt. eigenvalues -- 3.59406 3.60223 3.61014 3.61824 3.62733 Alpha virt. eigenvalues -- 3.65236 3.66675 3.67425 3.68025 3.68778 Alpha virt. eigenvalues -- 3.69634 3.71395 3.72219 3.73370 3.73970 Alpha virt. eigenvalues -- 3.74735 3.76318 3.77305 3.77615 3.78941 Alpha virt. eigenvalues -- 3.80117 3.81741 3.82873 3.83890 3.84908 Alpha virt. eigenvalues -- 3.86236 3.86855 3.88121 3.89002 3.90408 Alpha virt. eigenvalues -- 3.90757 3.91853 3.92445 3.93165 3.94515 Alpha virt. eigenvalues -- 3.96098 3.97717 3.99066 4.01219 4.02890 Alpha virt. eigenvalues -- 4.03604 4.04570 4.06369 4.06687 4.07315 Alpha virt. eigenvalues -- 4.08296 4.10290 4.11111 4.11972 4.14188 Alpha virt. eigenvalues -- 4.15873 4.16702 4.17564 4.18482 4.20005 Alpha virt. eigenvalues -- 4.21535 4.21767 4.24128 4.25678 4.27219 Alpha virt. eigenvalues -- 4.27732 4.28124 4.30193 4.31304 4.33185 Alpha virt. eigenvalues -- 4.34692 4.37134 4.37840 4.38585 4.39779 Alpha virt. eigenvalues -- 4.40919 4.43413 4.45459 4.46671 4.47395 Alpha virt. eigenvalues -- 4.48862 4.49342 4.51394 4.51681 4.52852 Alpha virt. eigenvalues -- 4.54437 4.55177 4.57437 4.58926 4.60654 Alpha virt. eigenvalues -- 4.61955 4.63443 4.65203 4.66250 4.66569 Alpha virt. eigenvalues -- 4.67429 4.68332 4.69008 4.69702 4.72592 Alpha virt. eigenvalues -- 4.73469 4.74636 4.76997 4.77817 4.79571 Alpha virt. eigenvalues -- 4.82950 4.83385 4.84799 4.87327 4.88276 Alpha virt. eigenvalues -- 4.88738 4.90315 4.93056 4.93552 4.94902 Alpha virt. eigenvalues -- 4.96623 4.97279 4.98691 5.01359 5.02293 Alpha virt. eigenvalues -- 5.03484 5.04984 5.06828 5.07792 5.08869 Alpha virt. eigenvalues -- 5.11160 5.13850 5.14043 5.14678 5.16777 Alpha virt. eigenvalues -- 5.17061 5.18067 5.19303 5.20953 5.23411 Alpha virt. eigenvalues -- 5.24812 5.27927 5.28939 5.30011 5.30998 Alpha virt. eigenvalues -- 5.32160 5.33353 5.35044 5.35945 5.36943 Alpha virt. eigenvalues -- 5.40165 5.41658 5.42860 5.45245 5.45563 Alpha virt. eigenvalues -- 5.47465 5.48159 5.49956 5.52877 5.54094 Alpha virt. eigenvalues -- 5.55433 5.57439 5.62246 5.62683 5.64404 Alpha virt. eigenvalues -- 5.65907 5.67450 5.70137 5.75513 5.77818 Alpha virt. eigenvalues -- 5.82723 5.83973 5.86087 5.88610 5.89462 Alpha virt. eigenvalues -- 5.91481 5.91651 5.93238 5.96600 5.97484 Alpha virt. eigenvalues -- 5.98510 6.01841 6.05280 6.08529 6.10850 Alpha virt. eigenvalues -- 6.12393 6.15910 6.17743 6.20261 6.20816 Alpha virt. eigenvalues -- 6.25033 6.31834 6.38726 6.42595 6.45150 Alpha virt. eigenvalues -- 6.47496 6.49033 6.57350 6.59381 6.60965 Alpha virt. eigenvalues -- 6.63640 6.65863 6.66336 6.67416 6.68137 Alpha virt. eigenvalues -- 6.69272 6.72150 6.74947 6.77766 6.79188 Alpha virt. eigenvalues -- 6.79419 6.87541 6.91513 6.95301 7.05526 Alpha virt. eigenvalues -- 7.06622 7.09985 7.16997 7.18203 7.23138 Alpha virt. eigenvalues -- 7.23973 7.24874 7.32839 7.35620 7.42941 Alpha virt. eigenvalues -- 7.55256 7.64616 7.75596 7.91890 7.95415 Alpha virt. eigenvalues -- 8.25080 8.32342 13.26422 14.75341 16.62096 Alpha virt. eigenvalues -- 17.38184 17.59233 17.70780 18.09788 18.38759 Alpha virt. eigenvalues -- 19.50125 Beta occ. eigenvalues -- -19.36748 -19.30676 -19.25511 -10.35551 -10.35366 Beta occ. eigenvalues -- -10.30157 -10.29672 -10.28148 -10.27681 -1.28224 Beta occ. eigenvalues -- -1.13390 -0.96363 -0.91477 -0.86073 -0.79973 Beta occ. eigenvalues -- -0.77802 -0.71612 -0.66795 -0.61148 -0.60637 Beta occ. eigenvalues -- -0.58607 -0.56198 -0.55206 -0.54280 -0.52464 Beta occ. eigenvalues -- -0.49304 -0.48518 -0.47253 -0.46302 -0.45290 Beta occ. eigenvalues -- -0.44294 -0.43699 -0.43302 -0.40795 -0.36700 Beta occ. eigenvalues -- -0.35030 Beta virt. eigenvalues -- -0.03360 0.02680 0.03499 0.03505 0.04427 Beta virt. eigenvalues -- 0.05036 0.05255 0.05590 0.05883 0.06745 Beta virt. eigenvalues -- 0.07339 0.07971 0.08177 0.09399 0.09863 Beta virt. eigenvalues -- 0.10479 0.10878 0.11338 0.11749 0.12031 Beta virt. eigenvalues -- 0.12298 0.12665 0.13288 0.13459 0.13813 Beta virt. eigenvalues -- 0.14560 0.14699 0.15018 0.15780 0.15861 Beta virt. eigenvalues -- 0.16597 0.17296 0.17610 0.18141 0.18298 Beta virt. eigenvalues -- 0.19045 0.19075 0.19868 0.20595 0.20814 Beta virt. eigenvalues -- 0.22040 0.22319 0.22642 0.23280 0.23426 Beta virt. eigenvalues -- 0.23874 0.25014 0.25179 0.25571 0.25972 Beta virt. eigenvalues -- 0.26094 0.26671 0.27115 0.27584 0.28297 Beta virt. eigenvalues -- 0.28571 0.29153 0.29282 0.30097 0.30471 Beta virt. eigenvalues -- 0.30714 0.31146 0.31380 0.32410 0.32437 Beta virt. eigenvalues -- 0.32863 0.33156 0.34152 0.34516 0.35246 Beta virt. eigenvalues -- 0.35791 0.36058 0.36323 0.36442 0.36968 Beta virt. eigenvalues -- 0.37699 0.37950 0.38073 0.38428 0.38804 Beta virt. eigenvalues -- 0.39265 0.39407 0.40321 0.40706 0.41064 Beta virt. eigenvalues -- 0.41133 0.41978 0.42493 0.42696 0.43507 Beta virt. eigenvalues -- 0.44129 0.44306 0.44850 0.45242 0.46007 Beta virt. eigenvalues -- 0.46438 0.46771 0.47811 0.48681 0.48977 Beta virt. eigenvalues -- 0.49173 0.49689 0.50009 0.50188 0.50561 Beta virt. eigenvalues -- 0.51222 0.51337 0.52333 0.52468 0.52826 Beta virt. eigenvalues -- 0.53563 0.54233 0.54773 0.54943 0.55727 Beta virt. eigenvalues -- 0.55935 0.56351 0.57430 0.58077 0.58510 Beta virt. eigenvalues -- 0.59194 0.59370 0.59970 0.60674 0.60812 Beta virt. eigenvalues -- 0.62136 0.62527 0.62691 0.63460 0.64136 Beta virt. eigenvalues -- 0.64429 0.65353 0.66525 0.66912 0.67574 Beta virt. eigenvalues -- 0.68276 0.68900 0.69265 0.69867 0.70476 Beta virt. eigenvalues -- 0.71468 0.71908 0.72450 0.72779 0.73225 Beta virt. eigenvalues -- 0.74979 0.75901 0.76510 0.76949 0.77394 Beta virt. eigenvalues -- 0.78214 0.78291 0.79053 0.79295 0.80161 Beta virt. eigenvalues -- 0.80380 0.80816 0.81793 0.82912 0.83357 Beta virt. eigenvalues -- 0.83637 0.84263 0.84682 0.85808 0.85994 Beta virt. eigenvalues -- 0.86400 0.86681 0.87549 0.88049 0.88460 Beta virt. eigenvalues -- 0.88975 0.89522 0.89904 0.90120 0.91560 Beta virt. eigenvalues -- 0.92348 0.92841 0.93407 0.94277 0.94360 Beta virt. eigenvalues -- 0.94561 0.95189 0.95430 0.95963 0.96967 Beta virt. eigenvalues -- 0.97348 0.98119 0.99082 0.99594 1.00211 Beta virt. eigenvalues -- 1.00784 1.01855 1.02483 1.03487 1.03941 Beta virt. eigenvalues -- 1.04198 1.04434 1.04928 1.06153 1.06458 Beta virt. eigenvalues -- 1.06659 1.06925 1.08273 1.08569 1.08883 Beta virt. eigenvalues -- 1.09723 1.10658 1.11230 1.11446 1.12483 Beta virt. eigenvalues -- 1.13198 1.13522 1.13988 1.14507 1.15479 Beta virt. eigenvalues -- 1.16451 1.17113 1.17490 1.18226 1.18518 Beta virt. eigenvalues -- 1.19465 1.20500 1.20982 1.21490 1.22132 Beta virt. eigenvalues -- 1.22665 1.23429 1.23639 1.25314 1.25733 Beta virt. eigenvalues -- 1.26844 1.27676 1.29016 1.29387 1.30267 Beta virt. eigenvalues -- 1.30667 1.31990 1.32313 1.32944 1.34151 Beta virt. eigenvalues -- 1.35161 1.35222 1.36707 1.38184 1.38755 Beta virt. eigenvalues -- 1.39015 1.39854 1.40124 1.40664 1.42254 Beta virt. eigenvalues -- 1.42490 1.42899 1.43073 1.44126 1.44876 Beta virt. eigenvalues -- 1.45576 1.46313 1.47317 1.47432 1.48262 Beta virt. eigenvalues -- 1.49083 1.50155 1.50813 1.51386 1.51699 Beta virt. eigenvalues -- 1.53237 1.53849 1.54604 1.55005 1.56271 Beta virt. eigenvalues -- 1.56675 1.57830 1.58708 1.59667 1.59829 Beta virt. eigenvalues -- 1.60318 1.61223 1.61707 1.62262 1.62515 Beta virt. eigenvalues -- 1.63032 1.63628 1.63898 1.64732 1.65019 Beta virt. eigenvalues -- 1.65860 1.66350 1.67033 1.68029 1.68650 Beta virt. eigenvalues -- 1.69353 1.69580 1.70613 1.71094 1.71636 Beta virt. eigenvalues -- 1.72013 1.72848 1.73386 1.74166 1.75245 Beta virt. eigenvalues -- 1.75476 1.76974 1.77716 1.78658 1.79485 Beta virt. eigenvalues -- 1.80516 1.81401 1.82308 1.82538 1.82970 Beta virt. eigenvalues -- 1.84095 1.85063 1.85509 1.86876 1.88126 Beta virt. eigenvalues -- 1.88440 1.89760 1.90403 1.91846 1.92214 Beta virt. eigenvalues -- 1.92364 1.94114 1.94923 1.95215 1.96080 Beta virt. eigenvalues -- 1.96695 1.98198 1.99042 1.99802 2.00369 Beta virt. eigenvalues -- 2.00794 2.01423 2.02024 2.02958 2.05102 Beta virt. eigenvalues -- 2.05580 2.05786 2.06891 2.07372 2.09025 Beta virt. eigenvalues -- 2.09918 2.10452 2.11638 2.13084 2.14226 Beta virt. eigenvalues -- 2.14761 2.16289 2.16787 2.17333 2.18289 Beta virt. eigenvalues -- 2.18378 2.19613 2.21278 2.21709 2.21957 Beta virt. eigenvalues -- 2.22668 2.24579 2.25584 2.25911 2.26877 Beta virt. eigenvalues -- 2.28169 2.28755 2.31388 2.31713 2.33097 Beta virt. eigenvalues -- 2.34919 2.35207 2.36085 2.37362 2.38203 Beta virt. eigenvalues -- 2.38807 2.39207 2.40851 2.42346 2.43402 Beta virt. eigenvalues -- 2.45125 2.47186 2.48387 2.49251 2.49371 Beta virt. eigenvalues -- 2.51735 2.53556 2.55144 2.57497 2.58018 Beta virt. eigenvalues -- 2.59753 2.62905 2.63747 2.66213 2.67407 Beta virt. eigenvalues -- 2.68669 2.70049 2.74111 2.74646 2.76473 Beta virt. eigenvalues -- 2.77922 2.79674 2.81116 2.84146 2.87183 Beta virt. eigenvalues -- 2.87841 2.91071 2.91392 2.91509 2.92804 Beta virt. eigenvalues -- 2.97337 2.98171 3.01134 3.02242 3.04004 Beta virt. eigenvalues -- 3.05151 3.08598 3.09943 3.10804 3.15936 Beta virt. eigenvalues -- 3.16793 3.22663 3.23351 3.26464 3.27154 Beta virt. eigenvalues -- 3.28762 3.30512 3.31719 3.31848 3.33422 Beta virt. eigenvalues -- 3.34391 3.37114 3.38038 3.39193 3.40118 Beta virt. eigenvalues -- 3.41955 3.42977 3.44201 3.45604 3.47201 Beta virt. eigenvalues -- 3.48994 3.50490 3.51002 3.51495 3.51743 Beta virt. eigenvalues -- 3.53164 3.54362 3.55478 3.56266 3.57673 Beta virt. eigenvalues -- 3.58439 3.59433 3.60244 3.61037 3.61868 Beta virt. eigenvalues -- 3.62778 3.65267 3.66711 3.67454 3.68071 Beta virt. eigenvalues -- 3.68817 3.69705 3.71411 3.72236 3.73433 Beta virt. eigenvalues -- 3.74015 3.74773 3.76361 3.77330 3.77664 Beta virt. eigenvalues -- 3.78972 3.80149 3.81778 3.82928 3.83914 Beta virt. eigenvalues -- 3.84965 3.86337 3.86890 3.88178 3.89104 Beta virt. eigenvalues -- 3.90447 3.90783 3.91878 3.92459 3.93227 Beta virt. eigenvalues -- 3.94592 3.96191 3.97751 3.99136 4.01261 Beta virt. eigenvalues -- 4.02915 4.03623 4.04690 4.06387 4.06773 Beta virt. eigenvalues -- 4.07476 4.08329 4.10410 4.11138 4.12040 Beta virt. eigenvalues -- 4.14293 4.16005 4.16746 4.17716 4.18579 Beta virt. eigenvalues -- 4.20179 4.21723 4.22011 4.24305 4.25872 Beta virt. eigenvalues -- 4.27301 4.27814 4.28431 4.30535 4.31421 Beta virt. eigenvalues -- 4.33329 4.36189 4.37742 4.38278 4.39453 Beta virt. eigenvalues -- 4.39973 4.41024 4.43625 4.45486 4.46829 Beta virt. eigenvalues -- 4.47558 4.49125 4.49438 4.51486 4.51845 Beta virt. eigenvalues -- 4.53028 4.54527 4.55315 4.57582 4.58987 Beta virt. eigenvalues -- 4.60699 4.62022 4.63892 4.65444 4.66492 Beta virt. eigenvalues -- 4.66621 4.67525 4.68518 4.69474 4.69941 Beta virt. eigenvalues -- 4.72830 4.73545 4.74934 4.77067 4.78115 Beta virt. eigenvalues -- 4.79832 4.83006 4.83649 4.84901 4.87388 Beta virt. eigenvalues -- 4.88370 4.88763 4.90376 4.93170 4.93600 Beta virt. eigenvalues -- 4.94941 4.96675 4.97405 4.98863 5.01392 Beta virt. eigenvalues -- 5.02363 5.03527 5.05011 5.06885 5.07997 Beta virt. eigenvalues -- 5.08950 5.11313 5.13886 5.14088 5.14722 Beta virt. eigenvalues -- 5.16850 5.17087 5.18112 5.19367 5.20965 Beta virt. eigenvalues -- 5.23433 5.24845 5.27973 5.28978 5.30030 Beta virt. eigenvalues -- 5.31023 5.32175 5.33385 5.35063 5.35963 Beta virt. eigenvalues -- 5.36983 5.40192 5.41692 5.42889 5.45297 Beta virt. eigenvalues -- 5.45618 5.47492 5.48217 5.50038 5.52899 Beta virt. eigenvalues -- 5.54123 5.55680 5.57552 5.62254 5.62730 Beta virt. eigenvalues -- 5.64435 5.65981 5.67797 5.70363 5.75678 Beta virt. eigenvalues -- 5.77898 5.82774 5.84032 5.87325 5.89510 Beta virt. eigenvalues -- 5.89850 5.91547 5.92154 5.93423 5.96850 Beta virt. eigenvalues -- 5.97569 5.98925 6.01933 6.06270 6.08552 Beta virt. eigenvalues -- 6.11189 6.12622 6.16090 6.19015 6.22423 Beta virt. eigenvalues -- 6.24033 6.28501 6.32269 6.39002 6.44676 Beta virt. eigenvalues -- 6.47021 6.47577 6.50595 6.59318 6.59453 Beta virt. eigenvalues -- 6.62070 6.64243 6.66346 6.66575 6.67890 Beta virt. eigenvalues -- 6.68432 6.70544 6.72361 6.79068 6.79279 Beta virt. eigenvalues -- 6.81260 6.83331 6.89033 6.95088 6.98398 Beta virt. eigenvalues -- 7.05538 7.06647 7.14185 7.18216 7.18868 Beta virt. eigenvalues -- 7.24632 7.25015 7.26365 7.34112 7.35699 Beta virt. eigenvalues -- 7.45979 7.55332 7.64634 7.76571 7.93159 Beta virt. eigenvalues -- 7.95436 8.26107 8.32356 13.29357 14.76762 Beta virt. eigenvalues -- 16.62100 17.38182 17.59247 17.70789 18.09791 Beta virt. eigenvalues -- 18.38764 19.50128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396501 0.449520 0.002185 -0.000551 -0.060453 -0.040657 2 C 0.449520 6.686139 0.377093 0.482347 -0.604463 -0.090756 3 H 0.002185 0.377093 0.399058 -0.016328 -0.089572 0.000346 4 H -0.000551 0.482347 -0.016328 0.416179 -0.068251 0.007776 5 C -0.060453 -0.604463 -0.089572 -0.068251 5.939953 -0.039655 6 C -0.040657 -0.090756 0.000346 0.007776 -0.039655 6.106253 7 H -0.029184 -0.046679 0.005239 -0.003492 -0.157834 0.440766 8 H 0.001517 0.005386 0.000357 0.000005 -0.199533 0.452471 9 C 0.010534 0.000135 0.000049 0.003309 0.127017 -0.074403 10 H 0.001647 0.001940 -0.006032 0.000271 -0.010688 0.013217 11 H -0.000566 -0.030032 -0.046634 0.003253 0.041360 0.001563 12 C 0.003067 -0.000510 0.006696 -0.002572 0.003387 -0.026671 13 H -0.000041 -0.004121 -0.000738 -0.000090 0.013490 -0.005947 14 H 0.000851 0.002487 -0.001071 -0.000021 0.001977 -0.030490 15 C 0.017961 0.022392 -0.030475 -0.019599 -0.175666 -0.057759 16 H -0.002656 -0.017608 0.009231 -0.004679 0.030214 -0.025419 17 H 0.002345 0.014234 -0.002470 0.000366 -0.071548 -0.027631 18 H -0.000167 -0.018154 -0.002875 -0.008053 -0.085302 -0.002927 19 O 0.026590 0.062211 0.010020 0.017323 -0.722227 0.124786 20 H -0.007763 -0.047085 -0.000523 -0.003612 0.037668 0.002495 21 O 0.000132 0.002786 0.000591 0.000124 -0.005643 0.001719 22 O 0.000221 0.001898 0.000674 0.000025 -0.002615 -0.021368 7 8 9 10 11 12 1 H -0.029184 0.001517 0.010534 0.001647 -0.000566 0.003067 2 C -0.046679 0.005386 0.000135 0.001940 -0.030032 -0.000510 3 H 0.005239 0.000357 0.000049 -0.006032 -0.046634 0.006696 4 H -0.003492 0.000005 0.003309 0.000271 0.003253 -0.002572 5 C -0.157834 -0.199533 0.127017 -0.010688 0.041360 0.003387 6 C 0.440766 0.452471 -0.074403 0.013217 0.001563 -0.026671 7 H 0.610042 0.007460 -0.067960 -0.002455 -0.018314 -0.032542 8 H 0.007460 0.652337 -0.114205 0.003476 0.037374 -0.059567 9 C -0.067960 -0.114205 5.946106 0.363017 0.262636 -0.225997 10 H -0.002455 0.003476 0.363017 0.502013 0.040379 -0.058078 11 H -0.018314 0.037374 0.262636 0.040379 0.637022 -0.061930 12 C -0.032542 -0.059567 -0.225997 -0.058078 -0.061930 6.129764 13 H -0.005454 -0.014289 -0.010421 -0.033375 0.003974 0.368010 14 H -0.029276 -0.004383 0.009998 0.013522 -0.006197 0.348907 15 C -0.005955 -0.038604 -0.028323 -0.013058 0.000426 -0.008997 16 H 0.005907 0.009234 -0.013579 -0.020568 0.002236 -0.001099 17 H -0.000863 -0.032276 0.008707 -0.000957 -0.000010 0.002857 18 H -0.000411 -0.006728 0.007941 0.003459 -0.001523 0.000177 19 O 0.029128 0.059219 -0.013064 -0.000181 -0.001892 -0.003749 20 H 0.016717 -0.023587 -0.002857 0.000365 0.000575 -0.000390 21 O 0.006235 0.001199 0.089327 -0.001754 -0.030692 -0.096997 22 O -0.003835 0.001128 0.038835 -0.035183 -0.024372 -0.037848 13 14 15 16 17 18 1 H -0.000041 0.000851 0.017961 -0.002656 0.002345 -0.000167 2 C -0.004121 0.002487 0.022392 -0.017608 0.014234 -0.018154 3 H -0.000738 -0.001071 -0.030475 0.009231 -0.002470 -0.002875 4 H -0.000090 -0.000021 -0.019599 -0.004679 0.000366 -0.008053 5 C 0.013490 0.001977 -0.175666 0.030214 -0.071548 -0.085302 6 C -0.005947 -0.030490 -0.057759 -0.025419 -0.027631 -0.002927 7 H -0.005454 -0.029276 -0.005955 0.005907 -0.000863 -0.000411 8 H -0.014289 -0.004383 -0.038604 0.009234 -0.032276 -0.006728 9 C -0.010421 0.009998 -0.028323 -0.013579 0.008707 0.007941 10 H -0.033375 0.013522 -0.013058 -0.020568 -0.000957 0.003459 11 H 0.003974 -0.006197 0.000426 0.002236 -0.000010 -0.001523 12 C 0.368010 0.348907 -0.008997 -0.001099 0.002857 0.000177 13 H 0.455056 -0.049571 0.005178 0.000045 0.001126 0.000134 14 H -0.049571 0.471668 0.000053 -0.000385 0.000069 -0.000012 15 C 0.005178 0.000053 6.460764 0.328520 0.411072 0.489759 16 H 0.000045 -0.000385 0.328520 0.372910 -0.001022 -0.027193 17 H 0.001126 0.000069 0.411072 -0.001022 0.392757 -0.006381 18 H 0.000134 -0.000012 0.489759 -0.027193 -0.006381 0.463844 19 O -0.000735 -0.000761 0.020344 -0.003857 0.010929 0.006163 20 H -0.000185 -0.000013 0.018739 -0.001482 0.008262 0.012132 21 O -0.065217 0.037843 -0.002378 -0.000061 0.000030 -0.000206 22 O 0.026168 0.005073 0.000597 -0.000057 0.000019 0.000181 19 20 21 22 1 H 0.026590 -0.007763 0.000132 0.000221 2 C 0.062211 -0.047085 0.002786 0.001898 3 H 0.010020 -0.000523 0.000591 0.000674 4 H 0.017323 -0.003612 0.000124 0.000025 5 C -0.722227 0.037668 -0.005643 -0.002615 6 C 0.124786 0.002495 0.001719 -0.021368 7 H 0.029128 0.016717 0.006235 -0.003835 8 H 0.059219 -0.023587 0.001199 0.001128 9 C -0.013064 -0.002857 0.089327 0.038835 10 H -0.000181 0.000365 -0.001754 -0.035183 11 H -0.001892 0.000575 -0.030692 -0.024372 12 C -0.003749 -0.000390 -0.096997 -0.037848 13 H -0.000735 -0.000185 -0.065217 0.026168 14 H -0.000761 -0.000013 0.037843 0.005073 15 C 0.020344 0.018739 -0.002378 0.000597 16 H -0.003857 -0.001482 -0.000061 -0.000057 17 H 0.010929 0.008262 0.000030 0.000019 18 H 0.006163 0.012132 -0.000206 0.000181 19 O 9.152936 0.151557 0.000324 0.000056 20 H 0.151557 0.696535 -0.000072 -0.000109 21 O 0.000324 -0.000072 8.566823 -0.286219 22 O 0.000056 -0.000109 -0.286219 8.680366 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004031 -0.005135 -0.002061 -0.001894 0.004685 -0.000011 2 C -0.005135 0.007515 0.002450 0.004260 -0.009188 0.012041 3 H -0.002061 0.002450 -0.000066 0.002010 -0.001852 0.005388 4 H -0.001894 0.004260 0.002010 0.001608 -0.005385 -0.000735 5 C 0.004685 -0.009188 -0.001852 -0.005385 0.013891 -0.011698 6 C -0.000011 0.012041 0.005388 -0.000735 -0.011698 0.016921 7 H -0.004277 0.004068 0.000558 0.001142 -0.010932 0.013180 8 H 0.001283 -0.002213 -0.000212 -0.000531 0.012353 -0.023561 9 C 0.001117 -0.003557 -0.001653 0.000136 -0.003541 0.013569 10 H 0.000276 -0.001158 -0.000361 -0.000188 0.001692 -0.002755 11 H 0.001609 -0.002987 -0.000927 -0.000310 0.005014 -0.021285 12 C 0.000213 -0.001780 -0.001444 0.000044 0.003703 0.005202 13 H -0.000050 0.000460 0.000218 0.000000 -0.002227 -0.000246 14 H 0.000043 -0.000162 -0.000009 0.000028 0.000999 -0.004174 15 C 0.000406 -0.002643 -0.000457 -0.000758 0.001567 -0.005346 16 H 0.000041 -0.001208 -0.001057 0.000111 0.001544 0.001744 17 H -0.000060 0.000125 -0.000135 0.000044 0.000038 0.001573 18 H 0.000105 0.000048 0.000360 -0.000014 -0.000962 0.000699 19 O -0.000320 -0.001113 -0.000599 0.000567 0.000449 0.002540 20 H 0.000053 0.000430 0.000134 -0.000101 -0.000293 -0.000336 21 O 0.000028 -0.000473 -0.000589 0.000042 0.002117 -0.001420 22 O -0.000010 0.000093 0.000254 -0.000031 -0.000945 0.000292 7 8 9 10 11 12 1 H -0.004277 0.001283 0.001117 0.000276 0.001609 0.000213 2 C 0.004068 -0.002213 -0.003557 -0.001158 -0.002987 -0.001780 3 H 0.000558 -0.000212 -0.001653 -0.000361 -0.000927 -0.001444 4 H 0.001142 -0.000531 0.000136 -0.000188 -0.000310 0.000044 5 C -0.010932 0.012353 -0.003541 0.001692 0.005014 0.003703 6 C 0.013180 -0.023561 0.013569 -0.002755 -0.021285 0.005202 7 H 0.046174 -0.023445 -0.001403 -0.002721 -0.011655 -0.007814 8 H -0.023445 0.023150 -0.010278 0.003990 0.005408 0.012598 9 C -0.001403 -0.010278 0.095349 -0.010708 -0.055008 0.008598 10 H -0.002721 0.003990 -0.010708 0.007317 0.005190 -0.002874 11 H -0.011655 0.005408 -0.055008 0.005190 0.043994 0.021577 12 C -0.007814 0.012598 0.008598 -0.002874 0.021577 -0.075483 13 H 0.004712 -0.004896 0.008038 -0.001284 -0.009392 0.009777 14 H -0.005526 0.002364 -0.016092 0.001763 0.007252 0.017288 15 C -0.002012 0.003455 0.000722 -0.000054 0.000164 0.001040 16 H -0.001153 0.002188 -0.006331 0.001176 0.002836 -0.000155 17 H 0.000436 -0.000697 -0.000367 -0.000223 0.000051 -0.000336 18 H -0.000114 0.000108 -0.000309 0.000169 -0.000291 0.000077 19 O -0.000788 0.001006 -0.001316 0.000029 0.000422 -0.000577 20 H 0.000291 -0.000426 0.000376 -0.000005 -0.000076 0.000194 21 O -0.000727 0.000163 -0.018231 -0.001482 0.029302 -0.019557 22 O 0.000387 -0.000121 0.011339 0.003302 -0.013064 0.015264 13 14 15 16 17 18 1 H -0.000050 0.000043 0.000406 0.000041 -0.000060 0.000105 2 C 0.000460 -0.000162 -0.002643 -0.001208 0.000125 0.000048 3 H 0.000218 -0.000009 -0.000457 -0.001057 -0.000135 0.000360 4 H 0.000000 0.000028 -0.000758 0.000111 0.000044 -0.000014 5 C -0.002227 0.000999 0.001567 0.001544 0.000038 -0.000962 6 C -0.000246 -0.004174 -0.005346 0.001744 0.001573 0.000699 7 H 0.004712 -0.005526 -0.002012 -0.001153 0.000436 -0.000114 8 H -0.004896 0.002364 0.003455 0.002188 -0.000697 0.000108 9 C 0.008038 -0.016092 0.000722 -0.006331 -0.000367 -0.000309 10 H -0.001284 0.001763 -0.000054 0.001176 -0.000223 0.000169 11 H -0.009392 0.007252 0.000164 0.002836 0.000051 -0.000291 12 C 0.009777 0.017288 0.001040 -0.000155 -0.000336 0.000077 13 H 0.000194 -0.004706 -0.000303 -0.000181 0.000091 -0.000024 14 H -0.004706 0.008458 0.000130 0.000080 -0.000003 -0.000001 15 C -0.000303 0.000130 0.003185 0.000786 -0.000061 -0.000066 16 H -0.000181 0.000080 0.000786 0.000893 -0.000808 -0.000109 17 H 0.000091 -0.000003 -0.000061 -0.000808 -0.000395 0.000739 18 H -0.000024 -0.000001 -0.000066 -0.000109 0.000739 -0.000217 19 O 0.000077 0.000035 0.000486 -0.000067 -0.000157 -0.000346 20 H -0.000034 -0.000005 -0.000500 -0.000023 0.000129 0.000145 21 O 0.006121 -0.005993 -0.000151 0.000133 -0.000048 -0.000003 22 O -0.011158 0.002900 0.000227 -0.000398 -0.000062 0.000007 19 20 21 22 1 H -0.000320 0.000053 0.000028 -0.000010 2 C -0.001113 0.000430 -0.000473 0.000093 3 H -0.000599 0.000134 -0.000589 0.000254 4 H 0.000567 -0.000101 0.000042 -0.000031 5 C 0.000449 -0.000293 0.002117 -0.000945 6 C 0.002540 -0.000336 -0.001420 0.000292 7 H -0.000788 0.000291 -0.000727 0.000387 8 H 0.001006 -0.000426 0.000163 -0.000121 9 C -0.001316 0.000376 -0.018231 0.011339 10 H 0.000029 -0.000005 -0.001482 0.003302 11 H 0.000422 -0.000076 0.029302 -0.013064 12 C -0.000577 0.000194 -0.019557 0.015264 13 H 0.000077 -0.000034 0.006121 -0.011158 14 H 0.000035 -0.000005 -0.005993 0.002900 15 C 0.000486 -0.000500 -0.000151 0.000227 16 H -0.000067 -0.000023 0.000133 -0.000398 17 H -0.000157 0.000129 -0.000048 -0.000062 18 H -0.000346 0.000145 -0.000003 0.000007 19 O -0.000046 0.000069 -0.000042 -0.000007 20 H 0.000069 -0.000080 0.000018 0.000000 21 O -0.000042 0.000018 0.456641 -0.156668 22 O -0.000007 0.000000 -0.156668 0.851825 Mulliken charges and spin densities: 1 2 1 H 0.228969 0.000071 2 C -1.249160 -0.000128 3 H 0.385181 -0.000050 4 H 0.196270 0.000045 5 C 2.098385 0.001028 6 C -0.707710 0.001580 7 H 0.282761 -0.001618 8 H 0.262008 0.001688 9 C -0.316802 0.010450 10 H 0.239025 0.001090 11 H 0.191363 0.007826 12 C -0.245917 -0.014446 13 H 0.317004 -0.004812 14 H 0.229730 0.004669 15 C -1.394989 -0.000185 16 H 0.361368 0.000045 17 H 0.290386 -0.000127 18 H 0.176142 0.000001 19 O -0.925120 0.000303 20 H 0.142637 -0.000040 21 O -0.217895 0.289180 22 O -0.343635 0.703427 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.438740 -0.000062 5 C 2.098385 0.001028 6 C -0.162941 0.001650 9 C 0.113586 0.019366 12 C 0.300818 -0.014588 15 C -0.567093 -0.000264 19 O -0.782484 0.000263 21 O -0.217895 0.289180 22 O -0.343635 0.703427 Electronic spatial extent (au): = 1855.6697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3387 Y= -0.5710 Z= -0.9849 Tot= 1.7573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6808 YY= -56.4523 ZZ= -52.1238 XY= 7.6880 XZ= 0.8363 YZ= 0.0583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9285 YY= 4.3000 ZZ= 8.6285 XY= 7.6880 XZ= 0.8363 YZ= 0.0583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8189 YYY= -3.5842 ZZZ= -11.3179 XYY= -6.9043 XXY= -3.4223 XXZ= -8.6600 XZZ= 3.1198 YZZ= -0.6862 YYZ= 1.1588 XYZ= -2.5027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2022.2154 YYYY= -293.2841 ZZZZ= -232.9325 XXXY= 67.8315 XXXZ= 12.8332 YYYX= -4.0878 YYYZ= -0.8521 ZZZX= -32.8839 ZZZY= 3.6879 XXYY= -356.8886 XXZZ= -306.4917 YYZZ= -92.5699 XXYZ= 2.0181 YYXZ= -0.8519 ZZXY= -5.8588 N-N= 4.801032211175D+02 E-N=-2.040128098869D+03 KE= 4.593164312020D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00708 0.00253 0.00236 2 C(13) -0.00002 -0.02184 -0.00779 -0.00729 3 H(1) 0.00000 -0.00043 -0.00015 -0.00014 4 H(1) 0.00000 -0.01670 -0.00596 -0.00557 5 C(13) 0.00060 0.67020 0.23914 0.22355 6 C(13) -0.00088 -0.98642 -0.35198 -0.32904 7 H(1) 0.00013 0.58835 0.20994 0.19625 8 H(1) 0.00001 0.05174 0.01846 0.01726 9 C(13) 0.00621 6.97753 2.48976 2.32745 10 H(1) -0.00013 -0.59985 -0.21404 -0.20009 11 H(1) -0.00021 -0.91640 -0.32699 -0.30568 12 C(13) -0.01107 -12.44439 -4.44047 -4.15100 13 H(1) 0.00326 14.56748 5.19804 4.85919 14 H(1) 0.00028 1.24785 0.44526 0.41624 15 C(13) -0.00003 -0.02874 -0.01026 -0.00959 16 H(1) 0.00001 0.05371 0.01916 0.01792 17 H(1) 0.00000 0.00226 0.00081 0.00076 18 H(1) 0.00000 -0.01913 -0.00683 -0.00638 19 O(17) -0.00003 0.02108 0.00752 0.00703 20 H(1) 0.00000 -0.01043 -0.00372 -0.00348 21 O(17) 0.04062 -24.62631 -8.78728 -8.21445 22 O(17) 0.03947 -23.92496 -8.53702 -7.98051 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001077 -0.000511 -0.000567 2 Atom 0.001438 -0.000763 -0.000675 3 Atom 0.001593 -0.001052 -0.000541 4 Atom 0.000893 -0.000491 -0.000402 5 Atom 0.002512 -0.001232 -0.001279 6 Atom 0.003817 -0.002082 -0.001735 7 Atom 0.002064 -0.000502 -0.001561 8 Atom 0.002537 -0.001711 -0.000826 9 Atom 0.018802 -0.001447 -0.017355 10 Atom 0.013446 -0.004796 -0.008650 11 Atom 0.006463 -0.005132 -0.001330 12 Atom 0.010625 -0.001280 -0.009345 13 Atom 0.000657 -0.003144 0.002488 14 Atom 0.000294 0.006408 -0.006702 15 Atom 0.001785 -0.000807 -0.000978 16 Atom 0.002181 -0.000813 -0.001368 17 Atom 0.001478 -0.000742 -0.000735 18 Atom 0.001035 -0.000457 -0.000578 19 Atom 0.002382 -0.001225 -0.001157 20 Atom 0.000914 -0.000552 -0.000362 21 Atom -0.012858 -0.462110 0.474968 22 Atom -0.019593 -0.822138 0.841731 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000596 0.000513 -0.000182 2 Atom -0.000303 0.000573 -0.000069 3 Atom -0.000133 0.001182 -0.000057 4 Atom -0.000084 0.000362 -0.000020 5 Atom 0.000122 0.000275 0.000139 6 Atom -0.001369 -0.001709 0.000135 7 Atom -0.002013 -0.000536 0.000364 8 Atom -0.000952 -0.001941 0.000461 9 Atom 0.015525 0.003628 0.003060 10 Atom 0.002068 -0.000366 -0.000814 11 Atom -0.002104 0.005646 -0.000908 12 Atom -0.010259 -0.009020 0.003844 13 Atom -0.007588 -0.012022 0.007355 14 Atom -0.011342 -0.001969 0.003760 15 Atom 0.000501 -0.000256 0.000001 16 Atom 0.001220 0.000184 0.000072 17 Atom 0.000605 -0.000686 -0.000200 18 Atom 0.000376 -0.000025 -0.000002 19 Atom -0.000168 -0.000215 -0.000023 20 Atom -0.000201 -0.000451 0.000035 21 Atom 0.528306 0.984250 0.724125 22 Atom 1.030286 1.850740 1.287866 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.385 -0.138 -0.129 -0.0096 0.6355 0.7720 1 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 0.4038 0.7088 -0.5784 Bcc 0.0014 0.760 0.271 0.253 0.9148 -0.3063 0.2634 Baa -0.0008 -0.110 -0.039 -0.037 -0.2739 -0.3486 0.8964 2 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.0307 0.9284 0.3704 Bcc 0.0016 0.218 0.078 0.073 0.9613 -0.1290 0.2436 Baa -0.0011 -0.569 -0.203 -0.190 -0.4025 -0.2664 0.8758 3 H(1) Bbb -0.0011 -0.564 -0.201 -0.188 -0.0681 0.9628 0.2615 Bcc 0.0021 1.134 0.405 0.378 0.9129 -0.0456 0.4057 Baa -0.0005 -0.266 -0.095 -0.089 -0.2271 -0.6551 0.7206 4 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 -0.1229 0.7533 0.6461 Bcc 0.0010 0.530 0.189 0.177 0.9661 -0.0582 0.2515 Baa -0.0014 -0.188 -0.067 -0.063 -0.0358 -0.6188 0.7847 5 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 -0.0726 0.7848 0.6155 Bcc 0.0025 0.340 0.121 0.114 0.9967 0.0350 0.0730 Baa -0.0025 -0.340 -0.121 -0.114 0.3131 0.7840 0.5360 6 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 0.0970 -0.5878 0.8032 Bcc 0.0046 0.614 0.219 0.205 0.9448 -0.1995 -0.2600 Baa -0.0017 -0.902 -0.322 -0.301 -0.1864 -0.5623 0.8057 7 H(1) Bbb -0.0016 -0.834 -0.297 -0.278 0.4599 0.6747 0.5773 Bcc 0.0033 1.736 0.619 0.579 0.8682 -0.4781 -0.1328 Baa -0.0019 -1.026 -0.366 -0.342 0.1295 0.9750 -0.1808 8 H(1) Bbb -0.0017 -0.912 -0.326 -0.304 0.4332 0.1083 0.8947 Bcc 0.0036 1.938 0.692 0.647 0.8919 -0.1942 -0.4084 Baa -0.0179 -2.408 -0.859 -0.803 -0.0334 -0.1517 0.9879 9 C(13) Bbb -0.0097 -1.308 -0.467 -0.436 -0.4859 0.8662 0.1166 Bcc 0.0277 3.716 1.326 1.240 0.8734 0.4761 0.1027 Baa -0.0088 -4.703 -1.678 -1.569 -0.0024 0.1997 0.9798 10 H(1) Bbb -0.0049 -2.599 -0.928 -0.867 -0.1139 0.9734 -0.1987 Bcc 0.0137 7.302 2.606 2.436 0.9935 0.1120 -0.0204 Baa -0.0055 -2.938 -1.048 -0.980 0.1980 0.9787 -0.0549 11 H(1) Bbb -0.0043 -2.278 -0.813 -0.760 -0.4396 0.1387 0.8874 Bcc 0.0098 5.216 1.861 1.740 0.8761 -0.1515 0.4577 Baa -0.0128 -1.720 -0.614 -0.574 0.3643 0.0137 0.9312 12 C(13) Bbb -0.0070 -0.936 -0.334 -0.312 0.4252 0.8871 -0.1794 Bcc 0.0198 2.656 0.948 0.886 0.8286 -0.4613 -0.3174 Baa -0.0106 -5.654 -2.017 -1.886 0.7742 0.1936 0.6026 13 H(1) Bbb -0.0081 -4.336 -1.547 -1.446 0.1352 0.8795 -0.4563 Bcc 0.0187 9.990 3.565 3.332 -0.6183 0.4348 0.6548 Baa -0.0088 -4.687 -1.672 -1.563 0.6470 0.5996 -0.4710 14 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 0.4785 0.1616 0.8631 Bcc 0.0159 8.469 3.022 2.825 -0.5937 0.7838 0.1823 Baa -0.0010 -0.137 -0.049 -0.046 0.1475 -0.3545 0.9233 15 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 -0.1365 0.9173 0.3740 Bcc 0.0019 0.255 0.091 0.085 0.9796 0.1812 -0.0869 Baa -0.0014 -0.735 -0.262 -0.245 -0.0299 -0.0633 0.9975 16 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 -0.3372 0.9401 0.0495 Bcc 0.0026 1.401 0.500 0.467 0.9409 0.3349 0.0495 Baa -0.0009 -0.505 -0.180 -0.168 0.1264 0.4795 0.8684 17 H(1) Bbb -0.0009 -0.472 -0.169 -0.158 -0.3372 0.8441 -0.4170 Bcc 0.0018 0.977 0.349 0.326 0.9329 0.2401 -0.2683 Baa -0.0006 -0.309 -0.110 -0.103 0.0381 -0.0981 0.9944 18 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 -0.2285 0.9680 0.1043 Bcc 0.0011 0.600 0.214 0.200 0.9728 0.2312 -0.0144 Baa -0.0012 0.090 0.032 0.030 0.0658 0.9172 0.3930 19 O(17) Bbb -0.0012 0.084 0.030 0.028 0.0368 -0.3958 0.9176 Bcc 0.0024 -0.174 -0.062 -0.058 0.9971 -0.0459 -0.0599 Baa -0.0006 -0.312 -0.112 -0.104 0.2067 0.9408 0.2688 20 H(1) Bbb -0.0005 -0.265 -0.095 -0.088 0.2480 -0.3161 0.9157 Bcc 0.0011 0.577 0.206 0.193 0.9465 -0.1226 -0.2986 Baa -0.8564 61.968 22.112 20.670 0.0522 0.8606 -0.5066 21 O(17) Bbb -0.7726 55.902 19.947 18.647 0.8251 -0.3229 -0.4635 Bcc 1.6290 -117.870 -42.059 -39.317 0.5625 0.3939 0.7269 Baa -1.5309 110.778 39.528 36.952 -0.3459 0.9110 -0.2246 22 O(17) Bbb -1.4884 107.699 38.430 35.924 0.7439 0.1204 -0.6574 Bcc 3.0193 -218.477 -77.958 -72.876 0.5718 0.3945 0.7193 --------------------------------------------------------------------------------- 1\1\GINC-NODE137\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M039\\0,2\H,2.06241396 22,-1.3803450748,1.5955057603\C,2.0998247677,-0.3024319553,1.438295375 7\H,1.3778726539,0.1748376864,2.0995002877\H,3.0951024703,0.0481458198 ,1.7082044613\C,1.8186748841,0.0311107452,-0.0192757971\C,0.4895085706 ,-0.5749627993,-0.4961139434\H,0.5684362899,-1.6588581164,-0.380710577 4\H,0.3986909114,-0.3807553885,-1.5706818876\C,-0.7657202774,-0.067641 2227,0.2055015949\H,-0.8794978737,1.0078492409,0.0672752423\H,-0.70974 64305,-0.2588956221,1.2780789925\C,-2.0015680964,-0.7470508379,-0.3461 102698\H,-2.1275568208,-0.5610260915,-1.4126836905\H,-1.9932727168,-1. 8203960445,-0.1587131403\C,1.8665734383,1.5394654553,-0.2482757208\H,1 .1349815029,2.0638779791,0.3659294769\H,1.6610277932,1.7795717561,-1.2 942412127\H,2.8571792482,1.9163680858,0.0032599034\O,2.8747243319,-0.5 94895418,-0.749528983\H,2.7831174031,-0.3704272736,-1.6768780635\O,-3. 1979483771,-0.283462107,0.3189219841\O,-3.5202766349,0.9195291831,-0.0 597657931\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0455042\S2=0.754 59\S2-1=0.\S2A=0.750014\RMSD=3.620e-09\RMSF=2.451e-06\Dipole=0.5259894 ,-0.223645,-0.3890106\Quadrupole=-9.5890434,3.174499,6.4145445,5.73719 32,0.6624264,0.0214831\PG=C01 [X(C6H13O3)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 4 days 12 hours 12 minutes 5.2 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 09:27:20 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r039-avtz.chk" ---- M039 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.0624139622,-1.3803450748,1.5955057603 C,0,2.0998247677,-0.3024319553,1.4382953757 H,0,1.3778726539,0.1748376864,2.0995002877 H,0,3.0951024703,0.0481458198,1.7082044613 C,0,1.8186748841,0.0311107452,-0.0192757971 C,0,0.4895085706,-0.5749627993,-0.4961139434 H,0,0.5684362899,-1.6588581164,-0.3807105774 H,0,0.3986909114,-0.3807553885,-1.5706818876 C,0,-0.7657202774,-0.0676412227,0.2055015949 H,0,-0.8794978737,1.0078492409,0.0672752423 H,0,-0.7097464305,-0.2588956221,1.2780789925 C,0,-2.0015680964,-0.7470508379,-0.3461102698 H,0,-2.1275568208,-0.5610260915,-1.4126836905 H,0,-1.9932727168,-1.8203960445,-0.1587131403 C,0,1.8665734383,1.5394654553,-0.2482757208 H,0,1.1349815029,2.0638779791,0.3659294769 H,0,1.6610277932,1.7795717561,-1.2942412127 H,0,2.8571792482,1.9163680858,0.0032599034 O,0,2.8747243319,-0.594895418,-0.749528983 H,0,2.7831174031,-0.3704272736,-1.6768780635 O,0,-3.1979483771,-0.283462107,0.3189219841 O,0,-3.5202766349,0.9195291831,-0.0597657931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5214 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5367 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5264 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4284 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5249 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5143 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4452 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0927 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9585 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3017 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8477 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2965 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4042 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3142 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2874 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.615 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.7556 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7668 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 104.8964 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7362 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.9381 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.4615 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.2133 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8239 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.9773 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5781 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.9273 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9067 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.8395 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.5981 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.7887 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.6339 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.1327 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.7446 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9749 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9066 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.35 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.712 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.449 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 104.0728 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.7108 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7846 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6213 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.9088 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2922 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4256 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7427 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.566 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.6051 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.8988 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.0937 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.3827 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.9111 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.9186 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.8242 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.8821 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 57.1254 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -60.1466 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -174.5634 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 63.0737 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 175.0976 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 60.6808 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -61.6821 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 54.6955 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -59.7213 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 177.9159 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.4484 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.7896 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.5914 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.8563 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.485 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.1039 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -174.6364 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 65.0224 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.5966 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -176.3226 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 64.3861 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -57.4328 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 60.3778 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -58.9194 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -179.5757 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -177.833 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 62.8698 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -57.7865 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -61.4115 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 179.2913 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 58.635 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -60.1808 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 63.481 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 179.4942 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 61.4696 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -174.8686 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -58.8554 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 178.0689 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -58.2692 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 57.744 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 73.8867 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -49.0707 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -165.385 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062414 -1.380345 1.595506 2 6 0 2.099825 -0.302432 1.438295 3 1 0 1.377873 0.174838 2.099500 4 1 0 3.095102 0.048146 1.708204 5 6 0 1.818675 0.031111 -0.019276 6 6 0 0.489509 -0.574963 -0.496114 7 1 0 0.568436 -1.658858 -0.380711 8 1 0 0.398691 -0.380755 -1.570682 9 6 0 -0.765720 -0.067641 0.205502 10 1 0 -0.879498 1.007849 0.067275 11 1 0 -0.709746 -0.258896 1.278079 12 6 0 -2.001568 -0.747051 -0.346110 13 1 0 -2.127557 -0.561026 -1.412684 14 1 0 -1.993273 -1.820396 -0.158713 15 6 0 1.866573 1.539465 -0.248276 16 1 0 1.134982 2.063878 0.365929 17 1 0 1.661028 1.779572 -1.294241 18 1 0 2.857179 1.916368 0.003260 19 8 0 2.874724 -0.594895 -0.749529 20 1 0 2.783117 -0.370427 -1.676878 21 8 0 -3.197948 -0.283462 0.318922 22 8 0 -3.520277 0.919529 -0.059766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089959 0.000000 3 H 1.772343 1.089125 0.000000 4 H 1.766277 1.089189 1.765798 0.000000 5 C 2.158503 1.521450 2.168911 2.147963 0.000000 6 C 2.738165 2.531666 2.844047 3.469352 1.536679 7 H 2.492984 2.737485 3.188898 3.696143 2.133009 8 H 3.713744 3.457446 3.838974 4.266812 2.143093 9 C 3.413744 3.128299 2.870717 4.144572 2.596031 10 H 4.085805 3.531699 3.149535 4.405806 2.870827 11 H 3.007205 2.814472 2.284953 3.841374 2.856597 12 C 4.548284 4.494798 4.272179 5.552351 3.912367 13 H 5.222676 5.105459 5.016470 6.114508 4.226696 14 H 4.440667 4.648451 4.521627 5.733096 4.240102 15 C 3.458783 2.508289 2.759183 2.749751 1.526391 16 H 3.772885 2.771338 2.575410 3.115598 2.178982 17 H 4.300793 3.463241 3.764682 3.750878 2.169679 18 H 3.746360 2.748815 3.100887 2.540413 2.152486 19 O 2.603069 2.339355 3.309082 2.550004 1.428424 20 H 3.499692 3.189956 4.066087 3.425102 1.959344 21 O 5.523063 5.414772 4.931393 6.453105 5.037841 22 O 6.260653 5.943309 5.404522 6.902773 5.412516 6 7 8 9 10 6 C 0.000000 7 H 1.092875 0.000000 8 H 1.095747 1.754535 0.000000 9 C 1.524873 2.157682 2.146793 0.000000 10 H 2.167229 3.067333 2.498978 1.090290 0.000000 11 H 2.164687 2.518974 3.059235 1.090932 1.760541 12 C 2.501515 2.727180 2.719373 1.514329 2.123583 13 H 2.772963 3.088460 2.537595 2.171762 2.491847 14 H 2.798061 2.576379 3.128532 2.170642 3.048038 15 C 2.535456 3.454269 2.755120 3.117319 2.814799 16 H 2.850129 3.838907 3.204500 2.860381 2.294018 17 H 2.748326 3.721706 2.517325 3.398607 2.983882 18 H 3.473034 4.262396 3.714597 4.135528 3.846071 19 O 2.398723 2.566517 2.617420 3.800384 4.162949 20 H 2.587794 2.871396 2.386813 4.028558 4.284445 21 O 3.787690 4.070240 4.063974 2.444417 2.665713 22 O 4.301428 4.844446 4.396807 2.938104 2.645308 11 12 13 14 15 11 H 0.000000 12 C 2.131922 0.000000 13 H 3.056415 1.089980 0.000000 14 H 2.479938 1.089613 1.782270 0.000000 15 C 3.493034 4.494469 4.660578 5.118115 0.000000 16 H 3.103275 4.271565 4.549477 5.014859 1.089717 17 H 4.048796 4.549438 4.454863 5.253866 1.092677 18 H 4.368054 5.551872 5.743690 6.125074 1.089323 19 O 4.131891 4.895317 5.046161 5.054534 2.413114 20 H 4.576495 4.980563 4.921468 5.217388 2.555122 21 O 2.666784 1.445167 2.054565 2.010359 5.412408 22 O 3.328302 2.272874 2.441741 3.138267 5.425681 16 17 18 19 20 16 H 0.000000 17 H 1.764574 0.000000 18 H 1.766141 1.770028 0.000000 19 O 3.367496 2.721739 2.621725 0.000000 20 H 3.579840 2.455197 2.838623 0.958517 0.000000 21 O 4.928133 5.519787 6.450075 6.173810 6.305865 22 O 4.812710 5.395324 6.455200 6.607972 6.634140 21 22 21 O 0.000000 22 O 1.301725 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 2.056807 -1.370246 1.605351 2 6 0 2.092246 -0.293094 1.442561 3 1 0 1.368926 0.186212 2.100791 4 1 0 3.086662 0.060804 1.711308 5 6 0 1.811443 0.032320 -0.016913 6 6 0 0.483771 -0.578791 -0.491481 7 1 0 0.564710 -1.661917 -0.370389 8 1 0 0.393308 -0.390350 -1.567105 9 6 0 -0.772909 -0.070253 0.206647 10 1 0 -0.888666 1.004282 0.062752 11 1 0 -0.717295 -0.255819 1.280242 12 6 0 -2.007070 -0.754908 -0.342250 13 1 0 -2.132694 -0.574676 -1.409860 14 1 0 -1.996833 -1.827246 -0.149267 15 6 0 1.856588 1.539554 -0.253724 16 1 0 1.123570 2.065739 0.357256 17 1 0 1.651290 1.773820 -1.301061 18 1 0 2.846295 1.919672 -0.003490 19 8 0 2.869192 -0.595434 -0.743194 20 1 0 2.777782 -0.375968 -1.671759 21 8 0 -3.204793 -0.290179 0.319562 22 8 0 -3.529183 0.910202 -0.065593 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5227706 0.6362545 0.6209845 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.1178618465 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 480.1032211175 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r039-avtz.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 = 0.7546 S= 0.5023 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) = -462.045504192 A.U. after 2 cycles NFock= 2 Conv=0.70D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.14936424D+03 **** Warning!!: The largest beta MO coefficient is 0.12954648D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.75D+01 1.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D+01 5.12D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.74D-01 1.18D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-02 1.06D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.32D-04 9.48D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-06 9.41D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.45D-08 1.12D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.28D-10 8.35D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D-12 7.15D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 6.37D-14 1.83D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.59D-15 5.26D-09. 1 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.16D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 507 with 69 vectors. Isotropic polarizability for W= 0.000000 89.58 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37635 -19.32358 -19.25512 -10.35517 -10.35367 Alpha occ. eigenvalues -- -10.30187 -10.29671 -10.28148 -10.27681 -1.31052 Alpha occ. eigenvalues -- -1.13392 -0.99156 -0.91971 -0.86634 -0.79974 Alpha occ. eigenvalues -- -0.78441 -0.72178 -0.66881 -0.62093 -0.61485 Alpha occ. eigenvalues -- -0.60250 -0.58219 -0.56500 -0.54364 -0.53716 Alpha occ. eigenvalues -- -0.49592 -0.49034 -0.48092 -0.47235 -0.46284 Alpha occ. eigenvalues -- -0.44663 -0.43769 -0.43396 -0.40925 -0.37597 Alpha occ. eigenvalues -- -0.37003 -0.35785 Alpha virt. eigenvalues -- 0.02657 0.03465 0.03503 0.04390 0.05021 Alpha virt. eigenvalues -- 0.05192 0.05569 0.05869 0.06660 0.07288 Alpha virt. eigenvalues -- 0.07937 0.08159 0.09365 0.09831 0.10461 Alpha virt. eigenvalues -- 0.10808 0.11314 0.11717 0.12017 0.12234 Alpha virt. eigenvalues -- 0.12653 0.13259 0.13373 0.13751 0.14557 Alpha virt. eigenvalues -- 0.14647 0.14998 0.15679 0.15763 0.16435 Alpha virt. eigenvalues -- 0.17293 0.17502 0.18076 0.18224 0.19003 Alpha virt. eigenvalues -- 0.19055 0.19782 0.20533 0.20735 0.21782 Alpha virt. eigenvalues -- 0.22318 0.22579 0.22998 0.23413 0.23736 Alpha virt. eigenvalues -- 0.24863 0.25114 0.25448 0.25861 0.25955 Alpha virt. eigenvalues -- 0.26222 0.26974 0.27574 0.28150 0.28488 Alpha virt. eigenvalues -- 0.29032 0.29196 0.30024 0.30470 0.30708 Alpha virt. eigenvalues -- 0.31111 0.31234 0.32246 0.32420 0.32795 Alpha virt. eigenvalues -- 0.33132 0.34136 0.34498 0.35234 0.35728 Alpha virt. eigenvalues -- 0.36028 0.36299 0.36425 0.36889 0.37664 Alpha virt. eigenvalues -- 0.37915 0.38034 0.38421 0.38788 0.39255 Alpha virt. eigenvalues -- 0.39335 0.40296 0.40689 0.41053 0.41121 Alpha virt. eigenvalues -- 0.41947 0.42481 0.42676 0.43471 0.44106 Alpha virt. eigenvalues -- 0.44268 0.44745 0.45197 0.46001 0.46421 Alpha virt. eigenvalues -- 0.46730 0.47810 0.48639 0.48948 0.49126 Alpha virt. eigenvalues -- 0.49678 0.50005 0.50139 0.50505 0.51197 Alpha virt. eigenvalues -- 0.51306 0.52330 0.52467 0.52804 0.53544 Alpha virt. eigenvalues -- 0.54213 0.54770 0.54930 0.55689 0.55916 Alpha virt. eigenvalues -- 0.56310 0.57379 0.58056 0.58481 0.59153 Alpha virt. eigenvalues -- 0.59368 0.59865 0.60665 0.60771 0.62047 Alpha virt. eigenvalues -- 0.62394 0.62631 0.63426 0.64088 0.64386 Alpha virt. eigenvalues -- 0.65327 0.66454 0.66853 0.67557 0.68253 Alpha virt. eigenvalues -- 0.68868 0.69220 0.69803 0.70439 0.71436 Alpha virt. eigenvalues -- 0.71881 0.72436 0.72706 0.73186 0.74819 Alpha virt. eigenvalues -- 0.75783 0.76467 0.76714 0.77326 0.78108 Alpha virt. eigenvalues -- 0.78222 0.78952 0.79257 0.79970 0.80357 Alpha virt. eigenvalues -- 0.80768 0.81694 0.82619 0.83251 0.83609 Alpha virt. eigenvalues -- 0.84206 0.84591 0.85658 0.85906 0.86347 Alpha virt. eigenvalues -- 0.86613 0.87471 0.87845 0.88346 0.88918 Alpha virt. eigenvalues -- 0.89483 0.89797 0.90048 0.91507 0.92149 Alpha virt. eigenvalues -- 0.92724 0.93384 0.94245 0.94292 0.94483 Alpha virt. eigenvalues -- 0.95154 0.95378 0.95927 0.96816 0.97143 Alpha virt. eigenvalues -- 0.98062 0.99033 0.99543 1.00171 1.00705 Alpha virt. eigenvalues -- 1.01795 1.02392 1.03385 1.03892 1.04150 Alpha virt. eigenvalues -- 1.04333 1.04881 1.05991 1.06399 1.06620 Alpha virt. eigenvalues -- 1.06881 1.08153 1.08469 1.08809 1.09711 Alpha virt. eigenvalues -- 1.10481 1.11170 1.11411 1.12401 1.13167 Alpha virt. eigenvalues -- 1.13492 1.13941 1.14435 1.15456 1.16403 Alpha virt. eigenvalues -- 1.17097 1.17450 1.18207 1.18516 1.19376 Alpha virt. eigenvalues -- 1.20424 1.20928 1.21397 1.22097 1.22634 Alpha virt. eigenvalues -- 1.23369 1.23589 1.25275 1.25652 1.26797 Alpha virt. eigenvalues -- 1.27616 1.29001 1.29192 1.30144 1.30645 Alpha virt. eigenvalues -- 1.31976 1.32275 1.32899 1.34118 1.35121 Alpha virt. eigenvalues -- 1.35146 1.36547 1.38040 1.38703 1.38931 Alpha virt. eigenvalues -- 1.39816 1.40056 1.40538 1.42214 1.42439 Alpha virt. eigenvalues -- 1.42844 1.43058 1.44042 1.44836 1.45517 Alpha virt. eigenvalues -- 1.46215 1.47287 1.47368 1.48203 1.49016 Alpha virt. eigenvalues -- 1.50124 1.50770 1.51253 1.51655 1.53146 Alpha virt. eigenvalues -- 1.53834 1.54555 1.54949 1.56238 1.56626 Alpha virt. eigenvalues -- 1.57764 1.58611 1.59639 1.59778 1.60231 Alpha virt. eigenvalues -- 1.61160 1.61666 1.62212 1.62485 1.62976 Alpha virt. eigenvalues -- 1.63593 1.63848 1.64674 1.64974 1.65791 Alpha virt. eigenvalues -- 1.66334 1.67012 1.67944 1.68556 1.69295 Alpha virt. eigenvalues -- 1.69532 1.70567 1.70995 1.71554 1.71972 Alpha virt. eigenvalues -- 1.72818 1.73354 1.74143 1.75168 1.75410 Alpha virt. eigenvalues -- 1.76893 1.77632 1.78588 1.79385 1.80433 Alpha virt. eigenvalues -- 1.81267 1.82224 1.82469 1.82891 1.84044 Alpha virt. eigenvalues -- 1.85034 1.85408 1.86762 1.88002 1.88408 Alpha virt. eigenvalues -- 1.89676 1.90110 1.91734 1.92112 1.92296 Alpha virt. eigenvalues -- 1.93988 1.94835 1.95085 1.96008 1.96604 Alpha virt. eigenvalues -- 1.98083 1.98806 1.99706 2.00190 2.00636 Alpha virt. eigenvalues -- 2.01280 2.01874 2.02803 2.04862 2.05468 Alpha virt. eigenvalues -- 2.05716 2.06682 2.07194 2.08674 2.09113 Alpha virt. eigenvalues -- 2.10347 2.11223 2.12861 2.13693 2.14543 Alpha virt. eigenvalues -- 2.15909 2.16631 2.17101 2.17808 2.18088 Alpha virt. eigenvalues -- 2.19327 2.21046 2.21332 2.21699 2.22446 Alpha virt. eigenvalues -- 2.23932 2.25300 2.25702 2.26513 2.27865 Alpha virt. eigenvalues -- 2.28469 2.30646 2.31464 2.32915 2.34666 Alpha virt. eigenvalues -- 2.35091 2.36034 2.37200 2.38099 2.38554 Alpha virt. eigenvalues -- 2.39049 2.40228 2.42268 2.43282 2.44850 Alpha virt. eigenvalues -- 2.47027 2.48199 2.49088 2.49253 2.51496 Alpha virt. eigenvalues -- 2.53111 2.54852 2.57310 2.57800 2.59497 Alpha virt. eigenvalues -- 2.62769 2.63637 2.65968 2.67118 2.68618 Alpha virt. eigenvalues -- 2.69840 2.73736 2.74341 2.76221 2.77740 Alpha virt. eigenvalues -- 2.79573 2.80855 2.83819 2.86997 2.87708 Alpha virt. eigenvalues -- 2.90656 2.90961 2.91233 2.92460 2.97082 Alpha virt. eigenvalues -- 2.97790 3.00998 3.02033 3.03779 3.04929 Alpha virt. eigenvalues -- 3.08482 3.09885 3.10526 3.15375 3.16560 Alpha virt. eigenvalues -- 3.22501 3.23143 3.25893 3.26805 3.28658 Alpha virt. eigenvalues -- 3.30388 3.31563 3.31731 3.33247 3.34323 Alpha virt. eigenvalues -- 3.36758 3.37957 3.38981 3.40029 3.41874 Alpha virt. eigenvalues -- 3.42891 3.44045 3.45460 3.47109 3.48890 Alpha virt. eigenvalues -- 3.50454 3.50965 3.51430 3.51656 3.53128 Alpha virt. eigenvalues -- 3.54290 3.55359 3.56242 3.57644 3.58414 Alpha virt. eigenvalues -- 3.59406 3.60223 3.61014 3.61824 3.62733 Alpha virt. eigenvalues -- 3.65236 3.66675 3.67425 3.68025 3.68778 Alpha virt. eigenvalues -- 3.69634 3.71395 3.72219 3.73370 3.73970 Alpha virt. eigenvalues -- 3.74735 3.76318 3.77305 3.77615 3.78941 Alpha virt. eigenvalues -- 3.80117 3.81741 3.82873 3.83890 3.84908 Alpha virt. eigenvalues -- 3.86236 3.86855 3.88121 3.89002 3.90408 Alpha virt. eigenvalues -- 3.90757 3.91853 3.92445 3.93165 3.94515 Alpha virt. eigenvalues -- 3.96098 3.97717 3.99066 4.01219 4.02890 Alpha virt. eigenvalues -- 4.03604 4.04570 4.06369 4.06687 4.07315 Alpha virt. eigenvalues -- 4.08296 4.10290 4.11111 4.11972 4.14188 Alpha virt. eigenvalues -- 4.15873 4.16702 4.17564 4.18482 4.20005 Alpha virt. eigenvalues -- 4.21535 4.21767 4.24128 4.25678 4.27219 Alpha virt. eigenvalues -- 4.27732 4.28124 4.30193 4.31304 4.33185 Alpha virt. eigenvalues -- 4.34692 4.37134 4.37840 4.38585 4.39779 Alpha virt. eigenvalues -- 4.40919 4.43413 4.45459 4.46671 4.47395 Alpha virt. eigenvalues -- 4.48862 4.49342 4.51394 4.51681 4.52852 Alpha virt. eigenvalues -- 4.54437 4.55177 4.57437 4.58926 4.60654 Alpha virt. eigenvalues -- 4.61955 4.63443 4.65203 4.66250 4.66569 Alpha virt. eigenvalues -- 4.67429 4.68332 4.69008 4.69702 4.72592 Alpha virt. eigenvalues -- 4.73469 4.74636 4.76997 4.77817 4.79571 Alpha virt. eigenvalues -- 4.82950 4.83385 4.84799 4.87327 4.88276 Alpha virt. eigenvalues -- 4.88738 4.90315 4.93056 4.93552 4.94902 Alpha virt. eigenvalues -- 4.96623 4.97279 4.98691 5.01359 5.02293 Alpha virt. eigenvalues -- 5.03484 5.04984 5.06828 5.07792 5.08869 Alpha virt. eigenvalues -- 5.11160 5.13850 5.14043 5.14678 5.16777 Alpha virt. eigenvalues -- 5.17061 5.18067 5.19303 5.20953 5.23411 Alpha virt. eigenvalues -- 5.24812 5.27927 5.28939 5.30011 5.30998 Alpha virt. eigenvalues -- 5.32160 5.33353 5.35044 5.35945 5.36943 Alpha virt. eigenvalues -- 5.40165 5.41658 5.42860 5.45245 5.45563 Alpha virt. eigenvalues -- 5.47465 5.48159 5.49956 5.52877 5.54094 Alpha virt. eigenvalues -- 5.55433 5.57439 5.62246 5.62683 5.64404 Alpha virt. eigenvalues -- 5.65907 5.67450 5.70137 5.75513 5.77818 Alpha virt. eigenvalues -- 5.82723 5.83973 5.86087 5.88610 5.89462 Alpha virt. eigenvalues -- 5.91481 5.91651 5.93238 5.96600 5.97484 Alpha virt. eigenvalues -- 5.98510 6.01841 6.05280 6.08529 6.10850 Alpha virt. eigenvalues -- 6.12393 6.15910 6.17743 6.20261 6.20816 Alpha virt. eigenvalues -- 6.25033 6.31834 6.38726 6.42595 6.45150 Alpha virt. eigenvalues -- 6.47496 6.49033 6.57350 6.59381 6.60965 Alpha virt. eigenvalues -- 6.63640 6.65863 6.66336 6.67416 6.68137 Alpha virt. eigenvalues -- 6.69272 6.72150 6.74947 6.77766 6.79188 Alpha virt. eigenvalues -- 6.79419 6.87541 6.91513 6.95301 7.05526 Alpha virt. eigenvalues -- 7.06622 7.09985 7.16997 7.18203 7.23138 Alpha virt. eigenvalues -- 7.23973 7.24874 7.32839 7.35620 7.42941 Alpha virt. eigenvalues -- 7.55256 7.64616 7.75596 7.91890 7.95415 Alpha virt. eigenvalues -- 8.25080 8.32342 13.26422 14.75341 16.62096 Alpha virt. eigenvalues -- 17.38184 17.59233 17.70780 18.09788 18.38759 Alpha virt. eigenvalues -- 19.50125 Beta occ. eigenvalues -- -19.36748 -19.30676 -19.25511 -10.35551 -10.35366 Beta occ. eigenvalues -- -10.30157 -10.29672 -10.28148 -10.27681 -1.28224 Beta occ. eigenvalues -- -1.13390 -0.96363 -0.91477 -0.86073 -0.79973 Beta occ. eigenvalues -- -0.77802 -0.71612 -0.66795 -0.61148 -0.60637 Beta occ. eigenvalues -- -0.58607 -0.56198 -0.55206 -0.54280 -0.52464 Beta occ. eigenvalues -- -0.49304 -0.48518 -0.47253 -0.46302 -0.45290 Beta occ. eigenvalues -- -0.44294 -0.43699 -0.43302 -0.40795 -0.36700 Beta occ. eigenvalues -- -0.35030 Beta virt. eigenvalues -- -0.03360 0.02680 0.03499 0.03505 0.04427 Beta virt. eigenvalues -- 0.05036 0.05255 0.05590 0.05883 0.06745 Beta virt. eigenvalues -- 0.07339 0.07971 0.08177 0.09399 0.09863 Beta virt. eigenvalues -- 0.10479 0.10878 0.11338 0.11749 0.12031 Beta virt. eigenvalues -- 0.12298 0.12665 0.13288 0.13459 0.13813 Beta virt. eigenvalues -- 0.14560 0.14699 0.15018 0.15780 0.15861 Beta virt. eigenvalues -- 0.16597 0.17296 0.17610 0.18141 0.18298 Beta virt. eigenvalues -- 0.19045 0.19075 0.19868 0.20595 0.20814 Beta virt. eigenvalues -- 0.22040 0.22319 0.22642 0.23280 0.23426 Beta virt. eigenvalues -- 0.23874 0.25014 0.25179 0.25571 0.25972 Beta virt. eigenvalues -- 0.26094 0.26671 0.27115 0.27584 0.28297 Beta virt. eigenvalues -- 0.28571 0.29153 0.29282 0.30097 0.30471 Beta virt. eigenvalues -- 0.30714 0.31146 0.31380 0.32410 0.32437 Beta virt. eigenvalues -- 0.32863 0.33156 0.34152 0.34516 0.35246 Beta virt. eigenvalues -- 0.35791 0.36058 0.36323 0.36442 0.36968 Beta virt. eigenvalues -- 0.37699 0.37950 0.38073 0.38428 0.38804 Beta virt. eigenvalues -- 0.39265 0.39407 0.40321 0.40706 0.41064 Beta virt. eigenvalues -- 0.41133 0.41978 0.42493 0.42696 0.43507 Beta virt. eigenvalues -- 0.44129 0.44306 0.44850 0.45242 0.46007 Beta virt. eigenvalues -- 0.46438 0.46771 0.47811 0.48681 0.48977 Beta virt. eigenvalues -- 0.49173 0.49689 0.50009 0.50188 0.50561 Beta virt. eigenvalues -- 0.51222 0.51337 0.52333 0.52468 0.52826 Beta virt. eigenvalues -- 0.53563 0.54233 0.54773 0.54943 0.55727 Beta virt. eigenvalues -- 0.55935 0.56351 0.57430 0.58077 0.58510 Beta virt. eigenvalues -- 0.59194 0.59370 0.59970 0.60674 0.60812 Beta virt. eigenvalues -- 0.62136 0.62527 0.62691 0.63460 0.64136 Beta virt. eigenvalues -- 0.64429 0.65353 0.66525 0.66912 0.67574 Beta virt. eigenvalues -- 0.68276 0.68900 0.69265 0.69867 0.70476 Beta virt. eigenvalues -- 0.71468 0.71908 0.72450 0.72779 0.73225 Beta virt. eigenvalues -- 0.74979 0.75901 0.76510 0.76949 0.77394 Beta virt. eigenvalues -- 0.78214 0.78291 0.79053 0.79295 0.80161 Beta virt. eigenvalues -- 0.80380 0.80816 0.81793 0.82912 0.83357 Beta virt. eigenvalues -- 0.83637 0.84263 0.84682 0.85808 0.85994 Beta virt. eigenvalues -- 0.86400 0.86681 0.87549 0.88049 0.88460 Beta virt. eigenvalues -- 0.88975 0.89522 0.89904 0.90120 0.91560 Beta virt. eigenvalues -- 0.92348 0.92841 0.93407 0.94277 0.94360 Beta virt. eigenvalues -- 0.94561 0.95189 0.95430 0.95963 0.96967 Beta virt. eigenvalues -- 0.97348 0.98119 0.99082 0.99594 1.00211 Beta virt. eigenvalues -- 1.00784 1.01855 1.02483 1.03487 1.03941 Beta virt. eigenvalues -- 1.04198 1.04434 1.04928 1.06153 1.06458 Beta virt. eigenvalues -- 1.06659 1.06925 1.08273 1.08569 1.08883 Beta virt. eigenvalues -- 1.09723 1.10658 1.11230 1.11446 1.12483 Beta virt. eigenvalues -- 1.13198 1.13522 1.13988 1.14507 1.15479 Beta virt. eigenvalues -- 1.16451 1.17113 1.17490 1.18226 1.18518 Beta virt. eigenvalues -- 1.19465 1.20500 1.20982 1.21490 1.22132 Beta virt. eigenvalues -- 1.22665 1.23429 1.23639 1.25314 1.25733 Beta virt. eigenvalues -- 1.26844 1.27676 1.29016 1.29387 1.30267 Beta virt. eigenvalues -- 1.30667 1.31990 1.32313 1.32944 1.34151 Beta virt. eigenvalues -- 1.35161 1.35222 1.36707 1.38184 1.38755 Beta virt. eigenvalues -- 1.39015 1.39854 1.40124 1.40664 1.42254 Beta virt. eigenvalues -- 1.42490 1.42899 1.43073 1.44126 1.44876 Beta virt. eigenvalues -- 1.45576 1.46313 1.47317 1.47432 1.48262 Beta virt. eigenvalues -- 1.49083 1.50155 1.50813 1.51386 1.51699 Beta virt. eigenvalues -- 1.53237 1.53849 1.54604 1.55005 1.56271 Beta virt. eigenvalues -- 1.56675 1.57830 1.58708 1.59667 1.59829 Beta virt. eigenvalues -- 1.60318 1.61223 1.61707 1.62262 1.62515 Beta virt. eigenvalues -- 1.63032 1.63628 1.63898 1.64732 1.65019 Beta virt. eigenvalues -- 1.65860 1.66350 1.67033 1.68029 1.68650 Beta virt. eigenvalues -- 1.69353 1.69580 1.70613 1.71094 1.71636 Beta virt. eigenvalues -- 1.72013 1.72848 1.73386 1.74166 1.75245 Beta virt. eigenvalues -- 1.75476 1.76974 1.77716 1.78658 1.79485 Beta virt. eigenvalues -- 1.80516 1.81401 1.82308 1.82538 1.82970 Beta virt. eigenvalues -- 1.84095 1.85063 1.85509 1.86876 1.88126 Beta virt. eigenvalues -- 1.88440 1.89760 1.90403 1.91846 1.92214 Beta virt. eigenvalues -- 1.92364 1.94114 1.94923 1.95215 1.96080 Beta virt. eigenvalues -- 1.96695 1.98198 1.99042 1.99802 2.00369 Beta virt. eigenvalues -- 2.00794 2.01423 2.02024 2.02958 2.05102 Beta virt. eigenvalues -- 2.05580 2.05786 2.06891 2.07372 2.09025 Beta virt. eigenvalues -- 2.09918 2.10452 2.11638 2.13084 2.14226 Beta virt. eigenvalues -- 2.14761 2.16289 2.16787 2.17333 2.18289 Beta virt. eigenvalues -- 2.18378 2.19613 2.21278 2.21709 2.21957 Beta virt. eigenvalues -- 2.22668 2.24579 2.25584 2.25911 2.26877 Beta virt. eigenvalues -- 2.28169 2.28755 2.31388 2.31713 2.33097 Beta virt. eigenvalues -- 2.34919 2.35207 2.36085 2.37362 2.38203 Beta virt. eigenvalues -- 2.38807 2.39207 2.40851 2.42346 2.43402 Beta virt. eigenvalues -- 2.45125 2.47186 2.48387 2.49251 2.49371 Beta virt. eigenvalues -- 2.51735 2.53556 2.55144 2.57497 2.58018 Beta virt. eigenvalues -- 2.59753 2.62905 2.63747 2.66213 2.67407 Beta virt. eigenvalues -- 2.68669 2.70049 2.74111 2.74646 2.76473 Beta virt. eigenvalues -- 2.77922 2.79674 2.81116 2.84146 2.87183 Beta virt. eigenvalues -- 2.87841 2.91071 2.91392 2.91509 2.92804 Beta virt. eigenvalues -- 2.97337 2.98171 3.01134 3.02242 3.04004 Beta virt. eigenvalues -- 3.05151 3.08598 3.09943 3.10804 3.15936 Beta virt. eigenvalues -- 3.16793 3.22663 3.23351 3.26464 3.27154 Beta virt. eigenvalues -- 3.28762 3.30512 3.31719 3.31848 3.33422 Beta virt. eigenvalues -- 3.34391 3.37114 3.38038 3.39193 3.40118 Beta virt. eigenvalues -- 3.41955 3.42977 3.44201 3.45604 3.47201 Beta virt. eigenvalues -- 3.48994 3.50490 3.51002 3.51495 3.51743 Beta virt. eigenvalues -- 3.53164 3.54362 3.55478 3.56266 3.57673 Beta virt. eigenvalues -- 3.58439 3.59433 3.60244 3.61037 3.61868 Beta virt. eigenvalues -- 3.62778 3.65267 3.66711 3.67454 3.68071 Beta virt. eigenvalues -- 3.68817 3.69705 3.71411 3.72236 3.73433 Beta virt. eigenvalues -- 3.74015 3.74773 3.76361 3.77330 3.77664 Beta virt. eigenvalues -- 3.78972 3.80149 3.81778 3.82928 3.83914 Beta virt. eigenvalues -- 3.84965 3.86337 3.86890 3.88178 3.89104 Beta virt. eigenvalues -- 3.90447 3.90783 3.91878 3.92459 3.93227 Beta virt. eigenvalues -- 3.94592 3.96191 3.97751 3.99136 4.01261 Beta virt. eigenvalues -- 4.02915 4.03623 4.04690 4.06387 4.06773 Beta virt. eigenvalues -- 4.07476 4.08329 4.10410 4.11138 4.12040 Beta virt. eigenvalues -- 4.14293 4.16005 4.16746 4.17716 4.18579 Beta virt. eigenvalues -- 4.20179 4.21723 4.22011 4.24305 4.25872 Beta virt. eigenvalues -- 4.27301 4.27814 4.28431 4.30535 4.31421 Beta virt. eigenvalues -- 4.33329 4.36189 4.37742 4.38278 4.39453 Beta virt. eigenvalues -- 4.39973 4.41024 4.43625 4.45486 4.46829 Beta virt. eigenvalues -- 4.47558 4.49125 4.49438 4.51486 4.51845 Beta virt. eigenvalues -- 4.53028 4.54527 4.55315 4.57582 4.58987 Beta virt. eigenvalues -- 4.60699 4.62022 4.63892 4.65444 4.66492 Beta virt. eigenvalues -- 4.66621 4.67525 4.68518 4.69474 4.69941 Beta virt. eigenvalues -- 4.72830 4.73545 4.74934 4.77067 4.78115 Beta virt. eigenvalues -- 4.79832 4.83006 4.83649 4.84901 4.87388 Beta virt. eigenvalues -- 4.88370 4.88763 4.90376 4.93170 4.93600 Beta virt. eigenvalues -- 4.94941 4.96675 4.97405 4.98863 5.01392 Beta virt. eigenvalues -- 5.02363 5.03527 5.05011 5.06885 5.07997 Beta virt. eigenvalues -- 5.08950 5.11313 5.13886 5.14088 5.14722 Beta virt. eigenvalues -- 5.16850 5.17087 5.18112 5.19367 5.20965 Beta virt. eigenvalues -- 5.23433 5.24845 5.27973 5.28978 5.30030 Beta virt. eigenvalues -- 5.31023 5.32175 5.33385 5.35063 5.35963 Beta virt. eigenvalues -- 5.36983 5.40192 5.41692 5.42889 5.45297 Beta virt. eigenvalues -- 5.45618 5.47492 5.48217 5.50038 5.52899 Beta virt. eigenvalues -- 5.54123 5.55680 5.57552 5.62254 5.62730 Beta virt. eigenvalues -- 5.64435 5.65981 5.67797 5.70363 5.75678 Beta virt. eigenvalues -- 5.77898 5.82774 5.84032 5.87325 5.89510 Beta virt. eigenvalues -- 5.89850 5.91547 5.92154 5.93423 5.96850 Beta virt. eigenvalues -- 5.97569 5.98925 6.01933 6.06270 6.08552 Beta virt. eigenvalues -- 6.11189 6.12622 6.16090 6.19015 6.22423 Beta virt. eigenvalues -- 6.24033 6.28501 6.32269 6.39002 6.44676 Beta virt. eigenvalues -- 6.47021 6.47577 6.50595 6.59318 6.59453 Beta virt. eigenvalues -- 6.62070 6.64243 6.66346 6.66575 6.67890 Beta virt. eigenvalues -- 6.68432 6.70544 6.72361 6.79068 6.79279 Beta virt. eigenvalues -- 6.81260 6.83331 6.89033 6.95088 6.98398 Beta virt. eigenvalues -- 7.05538 7.06647 7.14185 7.18216 7.18868 Beta virt. eigenvalues -- 7.24632 7.25015 7.26365 7.34112 7.35699 Beta virt. eigenvalues -- 7.45979 7.55332 7.64634 7.76571 7.93159 Beta virt. eigenvalues -- 7.95436 8.26107 8.32356 13.29357 14.76762 Beta virt. eigenvalues -- 16.62100 17.38182 17.59247 17.70789 18.09791 Beta virt. eigenvalues -- 18.38764 19.50128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396501 0.449520 0.002185 -0.000551 -0.060453 -0.040657 2 C 0.449520 6.686139 0.377093 0.482347 -0.604462 -0.090756 3 H 0.002185 0.377093 0.399058 -0.016328 -0.089572 0.000345 4 H -0.000551 0.482347 -0.016328 0.416179 -0.068251 0.007777 5 C -0.060453 -0.604462 -0.089572 -0.068251 5.939953 -0.039655 6 C -0.040657 -0.090756 0.000345 0.007777 -0.039655 6.106254 7 H -0.029184 -0.046679 0.005239 -0.003492 -0.157834 0.440766 8 H 0.001517 0.005386 0.000357 0.000005 -0.199534 0.452472 9 C 0.010534 0.000135 0.000049 0.003309 0.127017 -0.074402 10 H 0.001647 0.001940 -0.006032 0.000271 -0.010688 0.013217 11 H -0.000566 -0.030032 -0.046634 0.003253 0.041359 0.001563 12 C 0.003067 -0.000510 0.006696 -0.002572 0.003387 -0.026671 13 H -0.000041 -0.004121 -0.000738 -0.000090 0.013490 -0.005947 14 H 0.000851 0.002487 -0.001071 -0.000021 0.001976 -0.030490 15 C 0.017961 0.022392 -0.030475 -0.019599 -0.175666 -0.057759 16 H -0.002656 -0.017608 0.009231 -0.004679 0.030214 -0.025419 17 H 0.002345 0.014234 -0.002470 0.000366 -0.071548 -0.027631 18 H -0.000167 -0.018154 -0.002875 -0.008053 -0.085302 -0.002927 19 O 0.026590 0.062211 0.010020 0.017323 -0.722226 0.124786 20 H -0.007763 -0.047085 -0.000523 -0.003612 0.037668 0.002495 21 O 0.000132 0.002786 0.000591 0.000124 -0.005643 0.001719 22 O 0.000221 0.001898 0.000674 0.000025 -0.002615 -0.021368 7 8 9 10 11 12 1 H -0.029184 0.001517 0.010534 0.001647 -0.000566 0.003067 2 C -0.046679 0.005386 0.000135 0.001940 -0.030032 -0.000510 3 H 0.005239 0.000357 0.000049 -0.006032 -0.046634 0.006696 4 H -0.003492 0.000005 0.003309 0.000271 0.003253 -0.002572 5 C -0.157834 -0.199534 0.127017 -0.010688 0.041359 0.003387 6 C 0.440766 0.452472 -0.074402 0.013217 0.001563 -0.026671 7 H 0.610042 0.007460 -0.067960 -0.002455 -0.018314 -0.032542 8 H 0.007460 0.652337 -0.114205 0.003476 0.037374 -0.059567 9 C -0.067960 -0.114205 5.946106 0.363016 0.262636 -0.225997 10 H -0.002455 0.003476 0.363016 0.502013 0.040379 -0.058079 11 H -0.018314 0.037374 0.262636 0.040379 0.637022 -0.061930 12 C -0.032542 -0.059567 -0.225997 -0.058079 -0.061930 6.129764 13 H -0.005454 -0.014289 -0.010421 -0.033375 0.003974 0.368010 14 H -0.029276 -0.004383 0.009998 0.013522 -0.006197 0.348907 15 C -0.005955 -0.038604 -0.028323 -0.013058 0.000426 -0.008997 16 H 0.005907 0.009234 -0.013579 -0.020568 0.002236 -0.001099 17 H -0.000863 -0.032276 0.008707 -0.000957 -0.000010 0.002857 18 H -0.000411 -0.006728 0.007941 0.003459 -0.001523 0.000177 19 O 0.029128 0.059219 -0.013064 -0.000181 -0.001892 -0.003750 20 H 0.016717 -0.023587 -0.002857 0.000365 0.000575 -0.000390 21 O 0.006235 0.001199 0.089327 -0.001754 -0.030692 -0.096997 22 O -0.003835 0.001128 0.038835 -0.035183 -0.024372 -0.037848 13 14 15 16 17 18 1 H -0.000041 0.000851 0.017961 -0.002656 0.002345 -0.000167 2 C -0.004121 0.002487 0.022392 -0.017608 0.014234 -0.018154 3 H -0.000738 -0.001071 -0.030475 0.009231 -0.002470 -0.002875 4 H -0.000090 -0.000021 -0.019599 -0.004679 0.000366 -0.008053 5 C 0.013490 0.001976 -0.175666 0.030214 -0.071548 -0.085302 6 C -0.005947 -0.030490 -0.057759 -0.025419 -0.027631 -0.002927 7 H -0.005454 -0.029276 -0.005955 0.005907 -0.000863 -0.000411 8 H -0.014289 -0.004383 -0.038604 0.009234 -0.032276 -0.006728 9 C -0.010421 0.009998 -0.028323 -0.013579 0.008707 0.007941 10 H -0.033375 0.013522 -0.013058 -0.020568 -0.000957 0.003459 11 H 0.003974 -0.006197 0.000426 0.002236 -0.000010 -0.001523 12 C 0.368010 0.348907 -0.008997 -0.001099 0.002857 0.000177 13 H 0.455056 -0.049571 0.005178 0.000045 0.001126 0.000134 14 H -0.049571 0.471668 0.000053 -0.000385 0.000069 -0.000012 15 C 0.005178 0.000053 6.460764 0.328520 0.411072 0.489759 16 H 0.000045 -0.000385 0.328520 0.372910 -0.001022 -0.027193 17 H 0.001126 0.000069 0.411072 -0.001022 0.392757 -0.006381 18 H 0.000134 -0.000012 0.489759 -0.027193 -0.006381 0.463844 19 O -0.000735 -0.000761 0.020344 -0.003857 0.010929 0.006163 20 H -0.000185 -0.000013 0.018739 -0.001482 0.008262 0.012132 21 O -0.065217 0.037843 -0.002378 -0.000061 0.000030 -0.000206 22 O 0.026168 0.005073 0.000597 -0.000057 0.000019 0.000181 19 20 21 22 1 H 0.026590 -0.007763 0.000132 0.000221 2 C 0.062211 -0.047085 0.002786 0.001898 3 H 0.010020 -0.000523 0.000591 0.000674 4 H 0.017323 -0.003612 0.000124 0.000025 5 C -0.722226 0.037668 -0.005643 -0.002615 6 C 0.124786 0.002495 0.001719 -0.021368 7 H 0.029128 0.016717 0.006235 -0.003835 8 H 0.059219 -0.023587 0.001199 0.001128 9 C -0.013064 -0.002857 0.089327 0.038835 10 H -0.000181 0.000365 -0.001754 -0.035183 11 H -0.001892 0.000575 -0.030692 -0.024372 12 C -0.003750 -0.000390 -0.096997 -0.037848 13 H -0.000735 -0.000185 -0.065217 0.026168 14 H -0.000761 -0.000013 0.037843 0.005073 15 C 0.020344 0.018739 -0.002378 0.000597 16 H -0.003857 -0.001482 -0.000061 -0.000057 17 H 0.010929 0.008262 0.000030 0.000019 18 H 0.006163 0.012132 -0.000206 0.000181 19 O 9.152936 0.151557 0.000324 0.000056 20 H 0.151557 0.696535 -0.000072 -0.000109 21 O 0.000324 -0.000072 8.566823 -0.286219 22 O 0.000056 -0.000109 -0.286219 8.680366 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004030 -0.005135 -0.002061 -0.001894 0.004685 -0.000011 2 C -0.005135 0.007515 0.002450 0.004260 -0.009188 0.012041 3 H -0.002061 0.002450 -0.000066 0.002010 -0.001852 0.005388 4 H -0.001894 0.004260 0.002010 0.001608 -0.005385 -0.000735 5 C 0.004685 -0.009188 -0.001852 -0.005385 0.013890 -0.011698 6 C -0.000011 0.012041 0.005388 -0.000735 -0.011698 0.016920 7 H -0.004277 0.004068 0.000558 0.001142 -0.010932 0.013180 8 H 0.001283 -0.002213 -0.000212 -0.000531 0.012353 -0.023561 9 C 0.001117 -0.003557 -0.001653 0.000136 -0.003541 0.013569 10 H 0.000276 -0.001158 -0.000361 -0.000188 0.001692 -0.002755 11 H 0.001609 -0.002987 -0.000927 -0.000310 0.005014 -0.021285 12 C 0.000213 -0.001780 -0.001444 0.000044 0.003703 0.005202 13 H -0.000050 0.000460 0.000218 0.000000 -0.002227 -0.000246 14 H 0.000043 -0.000162 -0.000009 0.000028 0.000999 -0.004174 15 C 0.000406 -0.002643 -0.000457 -0.000758 0.001567 -0.005346 16 H 0.000041 -0.001208 -0.001057 0.000111 0.001544 0.001744 17 H -0.000060 0.000125 -0.000135 0.000044 0.000038 0.001573 18 H 0.000105 0.000048 0.000360 -0.000014 -0.000962 0.000699 19 O -0.000320 -0.001113 -0.000599 0.000567 0.000449 0.002540 20 H 0.000053 0.000430 0.000134 -0.000101 -0.000293 -0.000336 21 O 0.000028 -0.000473 -0.000589 0.000042 0.002117 -0.001420 22 O -0.000010 0.000093 0.000254 -0.000031 -0.000945 0.000292 7 8 9 10 11 12 1 H -0.004277 0.001283 0.001117 0.000276 0.001609 0.000213 2 C 0.004068 -0.002213 -0.003557 -0.001158 -0.002987 -0.001780 3 H 0.000558 -0.000212 -0.001653 -0.000361 -0.000927 -0.001444 4 H 0.001142 -0.000531 0.000136 -0.000188 -0.000310 0.000044 5 C -0.010932 0.012353 -0.003541 0.001692 0.005014 0.003703 6 C 0.013180 -0.023561 0.013569 -0.002755 -0.021285 0.005202 7 H 0.046175 -0.023445 -0.001403 -0.002721 -0.011655 -0.007814 8 H -0.023445 0.023150 -0.010278 0.003990 0.005408 0.012598 9 C -0.001403 -0.010278 0.095349 -0.010708 -0.055008 0.008598 10 H -0.002721 0.003990 -0.010708 0.007317 0.005190 -0.002874 11 H -0.011655 0.005408 -0.055008 0.005190 0.043994 0.021577 12 C -0.007814 0.012598 0.008598 -0.002874 0.021577 -0.075483 13 H 0.004712 -0.004896 0.008038 -0.001284 -0.009392 0.009777 14 H -0.005526 0.002364 -0.016092 0.001763 0.007252 0.017288 15 C -0.002012 0.003455 0.000722 -0.000054 0.000164 0.001040 16 H -0.001153 0.002188 -0.006331 0.001176 0.002836 -0.000155 17 H 0.000436 -0.000697 -0.000367 -0.000223 0.000051 -0.000336 18 H -0.000114 0.000108 -0.000309 0.000169 -0.000291 0.000077 19 O -0.000788 0.001006 -0.001315 0.000029 0.000422 -0.000577 20 H 0.000291 -0.000426 0.000376 -0.000005 -0.000076 0.000194 21 O -0.000727 0.000163 -0.018231 -0.001482 0.029302 -0.019557 22 O 0.000387 -0.000121 0.011339 0.003302 -0.013064 0.015264 13 14 15 16 17 18 1 H -0.000050 0.000043 0.000406 0.000041 -0.000060 0.000105 2 C 0.000460 -0.000162 -0.002643 -0.001208 0.000125 0.000048 3 H 0.000218 -0.000009 -0.000457 -0.001057 -0.000135 0.000360 4 H 0.000000 0.000028 -0.000758 0.000111 0.000044 -0.000014 5 C -0.002227 0.000999 0.001567 0.001544 0.000038 -0.000962 6 C -0.000246 -0.004174 -0.005346 0.001744 0.001573 0.000699 7 H 0.004712 -0.005526 -0.002012 -0.001153 0.000436 -0.000114 8 H -0.004896 0.002364 0.003455 0.002188 -0.000697 0.000108 9 C 0.008038 -0.016092 0.000722 -0.006331 -0.000367 -0.000309 10 H -0.001284 0.001763 -0.000054 0.001176 -0.000223 0.000169 11 H -0.009392 0.007252 0.000164 0.002836 0.000051 -0.000291 12 C 0.009777 0.017288 0.001040 -0.000155 -0.000336 0.000077 13 H 0.000194 -0.004706 -0.000303 -0.000181 0.000091 -0.000024 14 H -0.004706 0.008458 0.000130 0.000080 -0.000003 -0.000001 15 C -0.000303 0.000130 0.003185 0.000786 -0.000061 -0.000066 16 H -0.000181 0.000080 0.000786 0.000893 -0.000808 -0.000109 17 H 0.000091 -0.000003 -0.000061 -0.000808 -0.000395 0.000739 18 H -0.000024 -0.000001 -0.000066 -0.000109 0.000739 -0.000217 19 O 0.000077 0.000035 0.000486 -0.000067 -0.000157 -0.000346 20 H -0.000034 -0.000005 -0.000500 -0.000023 0.000129 0.000145 21 O 0.006121 -0.005993 -0.000151 0.000133 -0.000048 -0.000003 22 O -0.011158 0.002900 0.000227 -0.000398 -0.000062 0.000007 19 20 21 22 1 H -0.000320 0.000053 0.000028 -0.000010 2 C -0.001113 0.000430 -0.000473 0.000093 3 H -0.000599 0.000134 -0.000589 0.000254 4 H 0.000567 -0.000101 0.000042 -0.000031 5 C 0.000449 -0.000293 0.002117 -0.000945 6 C 0.002540 -0.000336 -0.001420 0.000292 7 H -0.000788 0.000291 -0.000727 0.000387 8 H 0.001006 -0.000426 0.000163 -0.000121 9 C -0.001315 0.000376 -0.018231 0.011339 10 H 0.000029 -0.000005 -0.001482 0.003302 11 H 0.000422 -0.000076 0.029302 -0.013064 12 C -0.000577 0.000194 -0.019557 0.015264 13 H 0.000077 -0.000034 0.006121 -0.011158 14 H 0.000035 -0.000005 -0.005993 0.002900 15 C 0.000486 -0.000500 -0.000151 0.000227 16 H -0.000067 -0.000023 0.000133 -0.000398 17 H -0.000157 0.000129 -0.000048 -0.000062 18 H -0.000346 0.000145 -0.000003 0.000007 19 O -0.000046 0.000069 -0.000042 -0.000007 20 H 0.000069 -0.000080 0.000018 0.000000 21 O -0.000042 0.000018 0.456641 -0.156668 22 O -0.000007 0.000000 -0.156668 0.851825 Mulliken charges and spin densities: 1 2 1 H 0.228969 0.000071 2 C -1.249160 -0.000128 3 H 0.385181 -0.000050 4 H 0.196270 0.000045 5 C 2.098386 0.001028 6 C -0.707711 0.001580 7 H 0.282761 -0.001618 8 H 0.262008 0.001688 9 C -0.316802 0.010450 10 H 0.239025 0.001090 11 H 0.191363 0.007826 12 C -0.245917 -0.014446 13 H 0.317004 -0.004812 14 H 0.229731 0.004669 15 C -1.394990 -0.000185 16 H 0.361368 0.000045 17 H 0.290386 -0.000127 18 H 0.176142 0.000001 19 O -0.925120 0.000303 20 H 0.142637 -0.000040 21 O -0.217895 0.289181 22 O -0.343635 0.703427 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.438741 -0.000062 5 C 2.098386 0.001028 6 C -0.162941 0.001650 9 C 0.113586 0.019366 12 C 0.300817 -0.014588 15 C -0.567094 -0.000264 19 O -0.782484 0.000263 21 O -0.217895 0.289181 22 O -0.343635 0.703427 APT charges: 1 1 H -0.005710 2 C -0.004893 3 H 0.004135 4 H -0.003359 5 C 0.530993 6 C 0.039997 7 H -0.025858 8 H -0.045031 9 C 0.008884 10 H 0.000404 11 H -0.009334 12 C 0.415877 13 H -0.018472 14 H -0.010997 15 C -0.028055 16 H 0.003686 17 H -0.020479 18 H -0.004232 19 O -0.647379 20 H 0.236033 21 O -0.307908 22 O -0.108300 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.009828 5 C 0.530993 6 C -0.030892 9 C -0.000046 12 C 0.386407 15 C -0.049080 19 O -0.411346 21 O -0.307908 22 O -0.108300 Electronic spatial extent (au): = 1855.6697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3387 Y= -0.5710 Z= -0.9849 Tot= 1.7573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6808 YY= -56.4523 ZZ= -52.1238 XY= 7.6880 XZ= 0.8363 YZ= 0.0583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9285 YY= 4.3000 ZZ= 8.6285 XY= 7.6880 XZ= 0.8363 YZ= 0.0583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8189 YYY= -3.5842 ZZZ= -11.3179 XYY= -6.9043 XXY= -3.4224 XXZ= -8.6600 XZZ= 3.1198 YZZ= -0.6862 YYZ= 1.1588 XYZ= -2.5027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2022.2154 YYYY= -293.2841 ZZZZ= -232.9325 XXXY= 67.8315 XXXZ= 12.8332 YYYX= -4.0878 YYYZ= -0.8521 ZZZX= -32.8839 ZZZY= 3.6879 XXYY= -356.8886 XXZZ= -306.4917 YYZZ= -92.5699 XXYZ= 2.0181 YYXZ= -0.8519 ZZXY= -5.8588 N-N= 4.801032211175D+02 E-N=-2.040128098475D+03 KE= 4.593164310500D+02 Exact polarizability: 100.956 -3.417 86.500 0.375 -0.717 81.278 Approx polarizability: 93.314 -4.794 96.927 -0.784 -1.628 91.015 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00708 0.00253 0.00236 2 C(13) -0.00002 -0.02184 -0.00779 -0.00728 3 H(1) 0.00000 -0.00043 -0.00015 -0.00014 4 H(1) 0.00000 -0.01670 -0.00596 -0.00557 5 C(13) 0.00060 0.67020 0.23914 0.22355 6 C(13) -0.00088 -0.98642 -0.35198 -0.32903 7 H(1) 0.00013 0.58835 0.20994 0.19625 8 H(1) 0.00001 0.05174 0.01846 0.01726 9 C(13) 0.00621 6.97752 2.48975 2.32745 10 H(1) -0.00013 -0.59984 -0.21404 -0.20009 11 H(1) -0.00021 -0.91640 -0.32699 -0.30568 12 C(13) -0.01107 -12.44439 -4.44047 -4.15100 13 H(1) 0.00326 14.56752 5.19805 4.85920 14 H(1) 0.00028 1.24784 0.44526 0.41623 15 C(13) -0.00003 -0.02874 -0.01026 -0.00959 16 H(1) 0.00001 0.05371 0.01916 0.01792 17 H(1) 0.00000 0.00226 0.00081 0.00076 18 H(1) 0.00000 -0.01913 -0.00683 -0.00638 19 O(17) -0.00003 0.02108 0.00752 0.00703 20 H(1) 0.00000 -0.01043 -0.00372 -0.00348 21 O(17) 0.04062 -24.62633 -8.78729 -8.21446 22 O(17) 0.03947 -23.92496 -8.53702 -7.98051 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001077 -0.000511 -0.000567 2 Atom 0.001438 -0.000763 -0.000675 3 Atom 0.001593 -0.001052 -0.000541 4 Atom 0.000893 -0.000491 -0.000402 5 Atom 0.002512 -0.001232 -0.001279 6 Atom 0.003817 -0.002082 -0.001735 7 Atom 0.002064 -0.000502 -0.001561 8 Atom 0.002537 -0.001711 -0.000826 9 Atom 0.018802 -0.001447 -0.017355 10 Atom 0.013446 -0.004796 -0.008650 11 Atom 0.006463 -0.005132 -0.001330 12 Atom 0.010625 -0.001280 -0.009345 13 Atom 0.000657 -0.003144 0.002488 14 Atom 0.000294 0.006408 -0.006702 15 Atom 0.001785 -0.000807 -0.000978 16 Atom 0.002181 -0.000813 -0.001368 17 Atom 0.001478 -0.000742 -0.000735 18 Atom 0.001035 -0.000457 -0.000578 19 Atom 0.002382 -0.001225 -0.001157 20 Atom 0.000914 -0.000552 -0.000362 21 Atom -0.012858 -0.462110 0.474968 22 Atom -0.019593 -0.822138 0.841731 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000596 0.000513 -0.000182 2 Atom -0.000303 0.000573 -0.000069 3 Atom -0.000133 0.001182 -0.000057 4 Atom -0.000084 0.000362 -0.000020 5 Atom 0.000122 0.000275 0.000139 6 Atom -0.001369 -0.001709 0.000135 7 Atom -0.002013 -0.000536 0.000364 8 Atom -0.000952 -0.001941 0.000461 9 Atom 0.015525 0.003628 0.003060 10 Atom 0.002068 -0.000366 -0.000814 11 Atom -0.002104 0.005646 -0.000908 12 Atom -0.010259 -0.009020 0.003844 13 Atom -0.007588 -0.012022 0.007355 14 Atom -0.011342 -0.001969 0.003760 15 Atom 0.000501 -0.000256 0.000001 16 Atom 0.001220 0.000184 0.000072 17 Atom 0.000605 -0.000686 -0.000200 18 Atom 0.000376 -0.000025 -0.000002 19 Atom -0.000168 -0.000215 -0.000023 20 Atom -0.000201 -0.000451 0.000035 21 Atom 0.528306 0.984250 0.724125 22 Atom 1.030287 1.850740 1.287866 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.385 -0.138 -0.129 -0.0096 0.6355 0.7720 1 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 0.4038 0.7088 -0.5784 Bcc 0.0014 0.760 0.271 0.253 0.9148 -0.3063 0.2634 Baa -0.0008 -0.110 -0.039 -0.037 -0.2739 -0.3485 0.8964 2 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.0307 0.9284 0.3704 Bcc 0.0016 0.218 0.078 0.073 0.9613 -0.1290 0.2436 Baa -0.0011 -0.569 -0.203 -0.190 -0.4025 -0.2664 0.8758 3 H(1) Bbb -0.0011 -0.564 -0.201 -0.188 -0.0681 0.9628 0.2615 Bcc 0.0021 1.134 0.405 0.378 0.9129 -0.0456 0.4057 Baa -0.0005 -0.266 -0.095 -0.089 -0.2271 -0.6551 0.7206 4 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 -0.1229 0.7533 0.6461 Bcc 0.0010 0.530 0.189 0.177 0.9661 -0.0582 0.2515 Baa -0.0014 -0.188 -0.067 -0.063 -0.0358 -0.6188 0.7847 5 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 -0.0726 0.7848 0.6155 Bcc 0.0025 0.340 0.121 0.114 0.9967 0.0350 0.0730 Baa -0.0025 -0.340 -0.121 -0.114 0.3131 0.7840 0.5360 6 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 0.0970 -0.5878 0.8032 Bcc 0.0046 0.614 0.219 0.205 0.9448 -0.1995 -0.2600 Baa -0.0017 -0.902 -0.322 -0.301 -0.1864 -0.5623 0.8057 7 H(1) Bbb -0.0016 -0.834 -0.297 -0.278 0.4599 0.6747 0.5773 Bcc 0.0033 1.736 0.619 0.579 0.8682 -0.4781 -0.1328 Baa -0.0019 -1.026 -0.366 -0.342 0.1295 0.9750 -0.1808 8 H(1) Bbb -0.0017 -0.912 -0.326 -0.304 0.4332 0.1083 0.8947 Bcc 0.0036 1.938 0.692 0.647 0.8919 -0.1942 -0.4084 Baa -0.0179 -2.408 -0.859 -0.803 -0.0334 -0.1517 0.9879 9 C(13) Bbb -0.0097 -1.308 -0.467 -0.436 -0.4859 0.8662 0.1166 Bcc 0.0277 3.716 1.326 1.240 0.8734 0.4761 0.1027 Baa -0.0088 -4.703 -1.678 -1.569 -0.0024 0.1997 0.9798 10 H(1) Bbb -0.0049 -2.599 -0.928 -0.867 -0.1139 0.9734 -0.1987 Bcc 0.0137 7.302 2.606 2.436 0.9935 0.1120 -0.0204 Baa -0.0055 -2.938 -1.048 -0.980 0.1980 0.9787 -0.0549 11 H(1) Bbb -0.0043 -2.278 -0.813 -0.760 -0.4396 0.1387 0.8874 Bcc 0.0098 5.216 1.861 1.740 0.8761 -0.1515 0.4577 Baa -0.0128 -1.720 -0.614 -0.574 0.3643 0.0137 0.9312 12 C(13) Bbb -0.0070 -0.936 -0.334 -0.312 0.4252 0.8871 -0.1794 Bcc 0.0198 2.656 0.948 0.886 0.8286 -0.4613 -0.3174 Baa -0.0106 -5.654 -2.017 -1.886 0.7742 0.1936 0.6026 13 H(1) Bbb -0.0081 -4.336 -1.547 -1.446 0.1352 0.8795 -0.4563 Bcc 0.0187 9.990 3.565 3.332 -0.6183 0.4348 0.6548 Baa -0.0088 -4.687 -1.672 -1.563 0.6470 0.5996 -0.4710 14 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 0.4785 0.1616 0.8631 Bcc 0.0159 8.469 3.022 2.825 -0.5937 0.7838 0.1823 Baa -0.0010 -0.137 -0.049 -0.046 0.1475 -0.3545 0.9233 15 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 -0.1365 0.9173 0.3740 Bcc 0.0019 0.255 0.091 0.085 0.9796 0.1812 -0.0869 Baa -0.0014 -0.735 -0.262 -0.245 -0.0299 -0.0633 0.9975 16 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 -0.3372 0.9401 0.0495 Bcc 0.0026 1.401 0.500 0.467 0.9409 0.3349 0.0495 Baa -0.0009 -0.505 -0.180 -0.168 0.1264 0.4795 0.8684 17 H(1) Bbb -0.0009 -0.472 -0.169 -0.158 -0.3372 0.8441 -0.4170 Bcc 0.0018 0.977 0.349 0.326 0.9329 0.2401 -0.2683 Baa -0.0006 -0.309 -0.110 -0.103 0.0381 -0.0981 0.9944 18 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 -0.2285 0.9680 0.1043 Bcc 0.0011 0.600 0.214 0.200 0.9728 0.2312 -0.0144 Baa -0.0012 0.090 0.032 0.030 0.0658 0.9172 0.3930 19 O(17) Bbb -0.0012 0.084 0.030 0.028 0.0368 -0.3958 0.9176 Bcc 0.0024 -0.174 -0.062 -0.058 0.9971 -0.0459 -0.0599 Baa -0.0006 -0.312 -0.112 -0.104 0.2067 0.9408 0.2688 20 H(1) Bbb -0.0005 -0.265 -0.095 -0.088 0.2480 -0.3161 0.9157 Bcc 0.0011 0.577 0.206 0.193 0.9465 -0.1226 -0.2986 Baa -0.8564 61.968 22.112 20.670 0.0522 0.8606 -0.5066 21 O(17) Bbb -0.7726 55.902 19.947 18.647 0.8251 -0.3229 -0.4635 Bcc 1.6290 -117.870 -42.059 -39.317 0.5625 0.3939 0.7269 Baa -1.5309 110.778 39.528 36.952 -0.3459 0.9110 -0.2246 22 O(17) Bbb -1.4884 107.699 38.430 35.924 0.7439 0.1204 -0.6574 Bcc 3.0193 -218.477 -77.958 -72.876 0.5718 0.3945 0.7193 --------------------------------------------------------------------------------- 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 --- -15.8429 -3.0772 -0.0013 -0.0010 -0.0006 3.0705 Low frequencies --- 30.4212 64.7734 103.7585 Diagonal vibrational polarizability: 30.6629476 37.6649255 103.7977236 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 -- 30.2733 64.7573 103.7372 Red. masses -- 3.4882 4.3134 3.0539 Frc consts -- 0.0019 0.0107 0.0194 IR Inten -- 3.2888 2.9720 1.6704 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.15 -0.14 -0.26 -0.03 0.01 0.11 0.02 0.02 2 6 0.10 -0.13 -0.04 -0.09 -0.04 0.01 0.13 0.02 -0.01 3 1 0.10 -0.24 0.04 -0.05 0.07 -0.03 0.19 0.05 0.03 4 1 0.08 -0.09 -0.05 -0.05 -0.19 0.06 0.16 0.00 -0.08 5 6 0.01 -0.01 0.01 0.04 0.00 -0.01 0.04 0.00 0.01 6 6 -0.01 0.01 0.03 0.00 0.14 -0.10 0.00 0.03 0.10 7 1 -0.04 0.01 0.07 -0.09 0.13 -0.12 0.02 0.02 0.01 8 1 -0.01 -0.03 0.03 0.07 0.17 -0.10 -0.09 0.10 0.12 9 6 0.00 0.08 0.00 0.01 0.21 -0.13 0.02 -0.07 0.21 10 1 -0.05 0.05 -0.20 -0.03 0.18 -0.27 0.08 -0.02 0.49 11 1 0.06 0.29 0.03 0.04 0.34 -0.11 -0.02 -0.36 0.16 12 6 0.01 -0.07 0.18 0.02 0.07 0.00 0.02 0.13 -0.04 13 1 0.00 -0.34 0.14 -0.11 0.02 0.01 0.11 0.40 -0.01 14 1 0.02 -0.02 0.45 0.17 0.08 0.03 -0.03 0.08 -0.31 15 6 -0.03 0.01 0.13 0.21 0.00 0.00 0.07 0.00 -0.02 16 1 0.03 -0.05 0.25 0.18 0.06 -0.08 0.11 0.03 0.00 17 1 -0.14 0.10 0.17 0.35 0.02 -0.02 0.02 -0.02 -0.02 18 1 -0.01 -0.01 0.07 0.21 -0.09 0.12 0.09 -0.02 -0.08 19 8 -0.03 0.06 -0.10 0.02 -0.11 0.06 -0.03 -0.04 -0.06 20 1 -0.07 0.15 -0.08 0.09 -0.11 0.05 -0.09 -0.05 -0.06 21 8 0.00 0.08 0.07 0.04 -0.06 0.12 -0.02 0.01 -0.04 22 8 -0.04 -0.04 -0.26 -0.23 -0.16 0.02 -0.20 -0.06 -0.10 4 5 6 A A A Frequencies -- 123.6074 148.2515 232.4071 Red. masses -- 2.0565 4.9089 1.1373 Frc consts -- 0.0185 0.0636 0.0362 IR Inten -- 0.8057 0.9842 15.4632 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 -0.02 -0.02 0.00 0.02 0.01 0.41 -0.03 -0.13 2 6 0.11 0.00 0.02 0.10 0.02 0.00 -0.03 0.00 -0.01 3 1 0.00 -0.20 0.04 0.20 0.10 0.05 -0.33 -0.39 -0.05 4 1 0.03 0.23 0.03 0.16 -0.08 -0.09 -0.23 0.41 0.17 5 6 0.02 -0.03 0.03 0.00 0.04 0.02 0.00 0.01 -0.01 6 6 0.02 -0.10 0.10 -0.07 0.14 0.11 -0.01 0.04 -0.02 7 1 -0.03 -0.08 0.34 -0.12 0.14 0.12 0.00 0.03 -0.09 8 1 0.10 -0.33 0.05 -0.09 0.12 0.11 -0.02 0.10 -0.01 9 6 -0.01 0.11 -0.10 -0.08 0.17 0.08 -0.01 -0.02 0.03 10 1 0.07 0.09 -0.30 -0.17 0.14 -0.06 -0.03 -0.01 0.09 11 1 -0.12 0.29 -0.06 -0.09 0.29 0.10 0.01 -0.07 0.02 12 6 0.00 0.08 -0.09 0.05 -0.07 0.06 -0.01 -0.01 0.02 13 1 -0.04 0.11 -0.08 0.20 -0.27 0.00 0.00 -0.03 0.02 14 1 0.06 0.07 -0.13 0.17 -0.04 0.23 -0.01 -0.01 0.03 15 6 -0.07 -0.03 0.01 0.14 0.03 0.01 0.06 0.00 -0.03 16 1 0.06 -0.05 0.17 0.21 0.10 0.04 0.18 0.05 0.08 17 1 -0.30 -0.04 0.05 0.13 0.04 0.02 -0.09 0.01 0.00 18 1 -0.02 -0.02 -0.21 0.19 -0.06 -0.03 0.12 -0.06 -0.18 19 8 0.01 0.00 -0.01 -0.14 -0.09 -0.08 0.00 -0.03 0.01 20 1 -0.01 0.03 0.00 -0.22 -0.11 -0.07 0.26 0.30 0.07 21 8 0.00 -0.02 -0.03 -0.15 -0.18 -0.23 -0.02 0.00 0.00 22 8 -0.07 -0.01 0.07 0.15 0.00 0.07 0.01 0.00 0.00 7 8 9 A A A Frequencies -- 254.9673 284.4807 286.8841 Red. masses -- 1.2639 1.0605 2.6031 Frc consts -- 0.0484 0.0506 0.1262 IR Inten -- 5.9864 69.7073 3.7012 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.01 -0.03 0.30 -0.01 -0.08 0.00 0.09 0.11 2 6 0.07 -0.01 -0.01 0.02 0.01 0.00 0.11 0.07 0.01 3 1 0.03 -0.09 0.01 -0.13 -0.22 0.00 0.21 0.21 0.03 4 1 0.04 0.08 -0.01 -0.09 0.25 0.06 0.17 -0.02 -0.10 5 6 0.03 0.00 0.00 0.00 0.01 0.00 0.05 0.02 0.01 6 6 0.01 -0.02 0.02 0.00 0.02 -0.01 0.04 -0.01 -0.05 7 1 0.02 -0.02 0.06 0.00 0.02 -0.04 0.11 -0.01 -0.09 8 1 0.02 -0.06 0.01 0.00 0.06 -0.01 0.09 0.02 -0.05 9 6 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.06 -0.12 -0.10 10 1 -0.04 -0.02 -0.05 -0.02 -0.01 0.00 -0.08 -0.12 -0.09 11 1 -0.04 0.03 -0.01 -0.01 -0.03 -0.02 -0.05 -0.11 -0.09 12 6 -0.05 -0.02 0.01 -0.01 -0.01 -0.02 -0.15 -0.10 -0.02 13 1 -0.04 -0.06 0.00 -0.03 0.01 -0.01 -0.20 -0.18 -0.02 14 1 -0.07 -0.01 0.05 -0.01 -0.01 -0.03 -0.24 -0.09 0.07 15 6 0.03 -0.01 -0.01 0.01 0.02 0.02 0.14 0.03 0.06 16 1 -0.31 -0.04 -0.39 -0.09 0.00 -0.08 0.39 0.08 0.33 17 1 0.53 -0.07 -0.12 0.17 0.02 -0.01 -0.15 0.13 0.14 18 1 -0.12 0.09 0.46 -0.03 0.03 0.17 0.27 -0.12 -0.22 19 8 0.03 0.02 -0.01 -0.01 0.00 0.01 0.06 0.02 0.02 20 1 0.21 0.28 0.04 -0.47 -0.66 -0.10 -0.04 -0.15 -0.01 21 8 -0.07 0.01 -0.01 0.02 0.01 0.02 -0.12 0.03 0.02 22 8 -0.04 0.02 0.02 0.01 0.00 -0.01 -0.06 0.05 0.02 10 11 12 A A A Frequencies -- 309.7768 350.8219 381.9720 Red. masses -- 3.9245 2.2935 2.5299 Frc consts -- 0.2219 0.1663 0.2175 IR Inten -- 10.8034 3.8508 2.3050 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.16 -0.19 0.24 0.02 0.04 0.02 0.20 0.25 2 6 -0.04 -0.14 -0.05 0.16 0.02 0.01 -0.06 0.16 -0.02 3 1 -0.07 -0.20 -0.03 0.27 0.02 0.13 -0.16 0.26 -0.21 4 1 -0.05 -0.19 0.05 0.21 0.06 -0.20 -0.13 0.34 0.00 5 6 0.06 -0.02 -0.04 0.00 -0.03 0.03 0.02 -0.07 -0.08 6 6 0.03 0.00 -0.04 -0.02 0.12 -0.11 0.03 -0.07 -0.07 7 1 -0.03 -0.01 -0.10 -0.10 0.09 -0.40 0.00 -0.07 -0.08 8 1 -0.05 0.08 -0.03 0.03 0.42 -0.07 -0.02 -0.05 -0.07 9 6 0.06 0.06 0.09 -0.01 0.03 -0.03 0.10 0.01 0.02 10 1 0.08 0.06 0.08 -0.08 0.03 0.05 0.15 0.01 0.01 11 1 0.16 0.07 0.08 0.07 -0.04 -0.04 0.18 0.02 0.02 12 6 0.03 0.03 0.14 0.00 0.00 0.00 0.06 0.03 0.08 13 1 0.15 -0.13 0.10 -0.02 -0.02 -0.01 0.13 -0.07 0.05 14 1 0.03 0.06 0.27 0.02 0.00 0.01 0.05 0.05 0.16 15 6 -0.06 -0.03 -0.12 -0.16 -0.03 0.01 -0.03 -0.04 0.16 16 1 -0.01 -0.02 -0.06 -0.24 -0.17 0.02 -0.09 -0.24 0.27 17 1 -0.22 -0.13 -0.11 -0.24 -0.06 0.02 0.01 0.23 0.22 18 1 -0.05 0.05 -0.30 -0.23 0.16 -0.01 -0.08 -0.04 0.34 19 8 0.23 0.11 0.10 0.00 -0.12 0.10 0.02 -0.08 -0.08 20 1 -0.07 -0.50 -0.02 0.20 0.01 0.11 0.04 -0.04 -0.08 21 8 -0.17 -0.03 -0.12 0.00 0.00 0.00 -0.05 0.00 -0.07 22 8 -0.10 0.05 0.05 0.01 0.00 0.00 -0.06 0.02 0.03 13 14 15 A A A Frequencies -- 470.0355 478.5876 507.6800 Red. masses -- 2.4687 3.7998 2.6050 Frc consts -- 0.3214 0.5128 0.3956 IR Inten -- 7.1793 13.8456 3.4168 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 0.35 -0.05 -0.10 -0.22 -0.24 -0.01 0.03 2 6 0.00 0.01 0.19 -0.01 -0.07 0.03 -0.06 -0.02 0.04 3 1 -0.07 0.08 0.07 0.02 -0.19 0.15 -0.24 0.03 -0.19 4 1 -0.04 0.11 0.22 0.02 -0.18 0.10 -0.12 -0.11 0.40 5 6 0.02 -0.09 0.12 0.00 0.12 0.06 0.20 0.03 0.00 6 6 0.03 0.04 -0.05 0.15 -0.02 -0.01 0.08 0.11 0.11 7 1 -0.06 0.00 -0.33 0.33 0.00 0.04 0.09 0.11 0.10 8 1 0.12 0.34 0.00 0.22 -0.08 -0.03 0.09 0.10 0.11 9 6 0.03 0.00 -0.04 0.15 -0.11 -0.07 -0.07 0.00 0.01 10 1 0.02 0.00 -0.03 0.16 -0.11 -0.09 -0.18 -0.01 0.01 11 1 0.05 -0.01 -0.04 0.20 -0.06 -0.06 -0.18 0.00 0.01 12 6 0.02 -0.02 0.01 0.10 -0.07 0.03 -0.06 -0.05 -0.05 13 1 0.02 -0.11 -0.01 0.17 -0.33 -0.02 -0.10 -0.02 -0.04 14 1 0.01 0.00 0.10 -0.04 -0.02 0.30 -0.08 -0.05 -0.06 15 6 0.01 -0.15 -0.05 -0.03 0.15 -0.04 -0.06 0.04 -0.01 16 1 0.02 0.02 -0.18 -0.07 0.17 -0.10 -0.22 -0.23 0.04 17 1 0.01 -0.39 -0.11 -0.04 0.05 -0.07 -0.24 0.00 0.02 18 1 0.03 -0.12 -0.17 -0.05 0.24 -0.07 -0.19 0.40 -0.05 19 8 -0.04 0.11 -0.12 -0.19 -0.10 0.02 0.08 -0.11 -0.13 20 1 -0.34 0.18 -0.08 -0.10 0.06 0.05 0.02 -0.05 -0.11 21 8 0.01 0.01 -0.02 0.03 0.06 -0.09 -0.01 0.01 0.03 22 8 -0.03 0.01 0.02 -0.15 0.07 0.08 0.01 0.01 -0.01 16 17 18 A A A Frequencies -- 582.8241 763.5584 775.2689 Red. masses -- 3.6747 1.1365 3.4785 Frc consts -- 0.7354 0.3904 1.2318 IR Inten -- 6.1169 2.5489 1.4661 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.01 0.02 -0.01 0.07 0.07 -0.05 0.30 2 6 0.01 -0.02 0.08 0.01 -0.01 0.04 0.04 -0.06 0.22 3 1 0.00 -0.06 0.09 0.02 0.00 0.05 0.05 -0.04 0.22 4 1 0.00 -0.05 0.13 0.01 0.00 0.02 0.03 -0.02 0.22 5 6 0.03 0.04 0.04 0.00 0.00 0.00 -0.01 -0.03 -0.02 6 6 0.11 -0.06 -0.09 -0.02 0.02 -0.05 -0.18 -0.15 -0.10 7 1 0.17 -0.05 -0.04 -0.11 0.06 0.33 -0.25 -0.17 -0.24 8 1 0.21 -0.09 -0.10 0.08 -0.34 -0.12 -0.31 0.01 -0.06 9 6 0.12 0.01 -0.06 -0.01 0.05 -0.04 -0.06 -0.01 0.04 10 1 0.29 0.03 -0.03 -0.01 0.12 0.51 0.04 -0.02 -0.15 11 1 0.29 0.02 -0.06 0.08 -0.50 -0.14 -0.04 0.16 0.06 12 6 -0.09 0.16 0.09 -0.01 0.03 -0.01 0.01 0.02 0.02 13 1 -0.22 0.52 0.17 -0.12 -0.26 -0.05 0.11 0.03 0.01 14 1 0.02 0.09 -0.31 0.13 0.08 0.25 -0.01 0.02 0.01 15 6 -0.01 0.07 -0.01 0.00 0.01 0.00 0.00 0.26 -0.05 16 1 -0.04 0.08 -0.06 -0.01 0.00 -0.01 0.03 0.30 -0.04 17 1 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.04 0.33 -0.04 18 1 -0.03 0.14 -0.04 -0.01 0.03 -0.01 0.02 0.22 -0.02 19 8 -0.07 -0.03 -0.02 0.01 0.00 -0.01 0.10 -0.07 -0.08 20 1 -0.10 0.05 0.00 -0.01 0.00 -0.01 0.08 -0.04 -0.07 21 8 -0.22 -0.11 0.09 0.00 -0.01 0.00 0.06 0.00 -0.03 22 8 0.14 -0.05 -0.08 0.01 -0.01 0.00 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 866.5767 928.9787 943.3757 Red. masses -- 1.4003 2.7139 1.5604 Frc consts -- 0.6196 1.3799 0.8182 IR Inten -- 1.4744 0.8077 4.3447 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.01 0.07 0.15 -0.01 0.15 -0.02 -0.01 -0.39 2 6 -0.01 -0.01 0.06 -0.07 -0.03 0.00 -0.02 0.07 0.11 3 1 0.06 -0.03 0.15 0.12 0.02 0.18 0.10 -0.25 0.47 4 1 0.01 0.02 -0.04 -0.02 0.12 -0.38 0.09 -0.21 0.08 5 6 -0.01 0.02 -0.02 -0.14 -0.04 0.03 -0.05 0.08 -0.05 6 6 -0.02 0.08 -0.08 0.08 0.05 0.08 0.02 0.01 0.02 7 1 -0.01 0.13 0.38 0.00 0.04 0.01 0.13 0.02 -0.04 8 1 -0.02 -0.38 -0.16 0.12 0.14 0.09 -0.04 0.06 0.03 9 6 0.00 -0.01 0.01 0.06 0.04 0.00 0.00 -0.01 0.00 10 1 -0.34 -0.06 -0.09 0.02 0.05 0.09 0.08 0.00 -0.02 11 1 0.29 0.12 0.02 -0.05 -0.07 -0.01 -0.07 0.02 0.01 12 6 0.05 -0.09 0.03 0.11 -0.10 -0.10 -0.03 0.03 0.00 13 1 0.20 0.35 0.09 -0.05 -0.05 -0.07 -0.05 -0.07 -0.02 14 1 -0.14 -0.16 -0.37 0.19 -0.10 -0.11 -0.01 0.04 0.09 15 6 0.01 -0.04 0.00 -0.10 0.07 0.02 -0.03 -0.09 -0.07 16 1 -0.03 -0.12 0.02 0.13 0.51 -0.09 0.05 -0.28 0.19 17 1 -0.04 -0.03 0.01 0.18 0.03 -0.05 0.05 0.36 0.02 18 1 -0.01 0.03 -0.01 0.08 -0.37 0.00 -0.01 -0.32 0.21 19 8 0.01 0.00 -0.01 0.11 -0.07 -0.08 0.04 -0.02 -0.04 20 1 0.01 -0.02 -0.02 0.09 -0.03 -0.07 0.05 -0.04 -0.05 21 8 -0.01 0.02 0.00 -0.11 0.01 0.09 0.01 -0.01 -0.01 22 8 -0.02 0.03 0.00 -0.01 0.04 -0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 958.0717 1007.0376 1010.3016 Red. masses -- 2.9193 1.9900 1.3390 Frc consts -- 1.5788 1.1891 0.8052 IR Inten -- 48.1792 8.4677 1.0671 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.01 -0.02 0.03 -0.03 0.47 -0.24 0.03 -0.29 2 6 0.08 0.00 0.04 0.05 -0.10 0.04 0.09 0.06 -0.03 3 1 -0.12 -0.02 -0.16 -0.06 0.14 -0.25 -0.17 -0.05 -0.23 4 1 0.02 -0.11 0.40 -0.05 0.12 0.11 0.02 -0.16 0.46 5 6 0.08 -0.03 -0.08 -0.01 -0.08 -0.10 0.00 0.02 0.05 6 6 -0.06 -0.06 0.00 0.09 0.07 0.04 -0.03 -0.02 0.00 7 1 -0.21 -0.09 -0.14 0.02 0.06 0.08 -0.21 -0.03 -0.01 8 1 -0.13 0.08 0.03 0.13 0.02 0.03 0.19 0.02 -0.02 9 6 0.02 0.04 0.00 0.04 0.02 0.02 -0.02 0.00 -0.04 10 1 0.05 0.05 0.08 -0.07 0.02 0.04 -0.15 0.00 0.07 11 1 -0.11 -0.11 -0.02 0.08 0.05 0.02 0.16 -0.08 -0.06 12 6 0.19 -0.11 -0.12 -0.11 -0.01 0.02 0.01 -0.01 0.05 13 1 0.02 -0.07 -0.09 -0.07 0.01 0.01 0.08 0.15 0.07 14 1 0.37 -0.10 -0.11 -0.25 -0.02 -0.01 -0.04 -0.04 -0.11 15 6 0.03 -0.01 -0.08 -0.07 0.03 -0.09 -0.09 0.00 0.03 16 1 -0.01 -0.34 0.16 0.11 0.04 0.12 0.11 0.34 -0.03 17 1 -0.02 0.39 0.02 0.14 0.49 -0.02 0.16 -0.03 -0.03 18 1 -0.04 0.04 0.14 0.02 -0.35 0.17 0.07 -0.38 0.02 19 8 -0.09 0.06 0.07 -0.06 0.04 0.04 0.02 -0.02 -0.01 20 1 0.00 -0.01 0.05 0.15 -0.08 0.00 0.04 -0.02 -0.01 21 8 -0.14 0.02 0.11 0.04 0.00 -0.04 0.01 0.00 -0.02 22 8 -0.01 0.06 -0.02 0.00 -0.02 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1068.1728 1069.8044 1080.6601 Red. masses -- 1.9146 1.9076 3.6491 Frc consts -- 1.2871 1.2863 2.5108 IR Inten -- 13.1757 4.8336 3.8979 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.19 -0.07 0.00 0.12 -0.05 0.02 -0.27 2 6 0.04 -0.04 0.04 0.06 -0.02 0.03 0.00 0.06 0.01 3 1 -0.04 0.05 -0.11 -0.07 0.03 -0.13 0.00 -0.11 0.12 4 1 -0.01 0.03 0.14 -0.01 0.00 0.25 0.04 -0.12 0.10 5 6 -0.01 0.07 -0.06 -0.02 0.07 -0.06 0.05 0.00 -0.01 6 6 0.10 -0.02 -0.12 -0.13 0.10 0.04 0.08 -0.10 -0.14 7 1 0.53 0.03 0.00 0.08 0.13 0.17 -0.05 -0.10 -0.05 8 1 -0.04 -0.17 -0.13 -0.47 -0.06 0.04 -0.12 -0.14 -0.13 9 6 -0.16 -0.01 0.07 0.15 -0.07 -0.02 0.10 0.21 0.23 10 1 -0.11 -0.02 -0.06 0.40 -0.07 -0.19 0.09 0.20 0.16 11 1 -0.42 0.10 0.10 0.10 0.08 0.00 0.13 0.26 0.24 12 6 0.07 0.06 -0.01 -0.03 0.01 -0.06 -0.17 -0.16 -0.16 13 1 0.10 -0.06 -0.03 -0.13 -0.16 -0.07 -0.16 -0.21 -0.18 14 1 0.23 0.09 0.13 -0.04 0.03 0.09 -0.28 -0.15 -0.08 15 6 -0.04 -0.04 0.05 -0.02 -0.04 0.06 -0.02 0.00 0.06 16 1 0.03 0.17 -0.06 -0.01 0.14 -0.09 0.00 0.20 -0.10 17 1 0.06 -0.21 -0.01 0.01 -0.30 0.00 0.03 -0.26 -0.01 18 1 0.05 -0.19 -0.06 0.02 -0.06 -0.08 0.03 0.00 -0.10 19 8 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 20 1 0.23 -0.16 -0.06 0.30 -0.19 -0.08 -0.08 0.05 0.03 21 8 -0.02 0.00 0.02 -0.02 0.00 0.01 0.03 0.02 0.01 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1174.6543 1207.6676 1219.2327 Red. masses -- 1.5875 2.2686 1.8449 Frc consts -- 1.2906 1.9494 1.6159 IR Inten -- 36.3291 53.1279 2.8389 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.00 0.03 0.14 0.00 -0.23 0.07 -0.01 0.00 2 6 -0.02 0.00 0.04 -0.07 0.06 0.04 -0.02 0.00 0.00 3 1 0.04 -0.04 0.14 0.10 -0.11 0.35 0.04 0.01 0.06 4 1 0.01 -0.02 -0.01 0.07 -0.14 -0.19 0.01 -0.01 -0.10 5 6 -0.03 0.04 -0.10 0.19 -0.12 -0.12 0.10 0.00 -0.02 6 6 0.02 -0.07 0.07 0.04 0.04 0.02 0.00 0.01 -0.01 7 1 -0.06 -0.10 -0.19 -0.42 0.00 0.04 0.14 0.02 0.00 8 1 0.17 0.22 0.11 -0.20 -0.05 0.01 -0.42 -0.05 0.01 9 6 -0.01 0.07 -0.05 0.01 -0.07 -0.03 0.01 0.01 -0.03 10 1 -0.06 0.09 0.19 -0.25 -0.10 -0.08 0.18 0.04 0.06 11 1 0.06 -0.16 -0.09 -0.19 0.00 -0.01 -0.24 -0.08 -0.03 12 6 -0.01 -0.05 0.06 0.05 0.07 0.00 -0.04 -0.05 0.09 13 1 -0.08 0.16 0.10 0.06 -0.03 -0.02 -0.39 0.14 0.16 14 1 0.04 -0.10 -0.18 -0.20 0.09 0.14 0.43 -0.11 -0.25 15 6 0.04 -0.01 0.05 -0.06 0.03 0.06 -0.05 0.00 0.00 16 1 -0.08 -0.03 -0.08 0.04 0.32 -0.08 0.06 0.13 0.01 17 1 -0.06 -0.26 0.01 0.15 -0.14 -0.03 0.10 0.01 -0.02 18 1 0.01 0.16 -0.10 0.06 -0.13 -0.14 0.02 -0.15 0.00 19 8 -0.04 0.03 -0.02 -0.07 0.03 0.03 0.00 -0.01 0.02 20 1 0.57 -0.37 -0.17 0.06 -0.03 0.01 -0.25 0.17 0.09 21 8 0.03 -0.01 -0.02 -0.03 0.03 0.00 0.07 -0.10 -0.02 22 8 -0.02 0.03 0.00 0.02 -0.05 0.01 -0.05 0.13 -0.03 31 32 33 A A A Frequencies -- 1258.8320 1275.8681 1300.8404 Red. masses -- 2.6816 1.9857 1.5231 Frc consts -- 2.5037 1.9045 1.5185 IR Inten -- 7.2617 26.5303 12.1781 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.03 -0.21 0.18 -0.03 0.14 0.03 0.01 -0.08 2 6 0.03 0.07 0.01 -0.07 -0.06 -0.01 -0.01 0.03 0.01 3 1 -0.08 -0.15 0.05 0.15 0.16 0.06 0.00 -0.08 0.10 4 1 0.06 -0.14 0.13 -0.07 0.13 -0.19 0.03 -0.10 0.02 5 6 -0.09 -0.17 -0.03 0.15 0.14 0.03 0.04 -0.11 -0.05 6 6 0.02 0.08 -0.01 -0.06 -0.05 0.02 -0.05 0.04 0.03 7 1 -0.17 0.07 0.15 -0.15 -0.06 -0.07 0.51 0.07 -0.01 8 1 0.48 -0.08 -0.07 0.22 0.07 0.01 0.18 -0.01 0.00 9 6 0.00 -0.09 0.07 -0.05 -0.02 0.02 -0.10 0.01 -0.01 10 1 -0.03 -0.13 -0.19 0.03 -0.02 -0.05 0.58 0.08 0.01 11 1 0.10 0.23 0.12 0.55 0.08 0.00 0.34 -0.02 -0.04 12 6 -0.05 0.07 -0.04 -0.04 0.03 -0.06 -0.03 -0.05 0.00 13 1 0.08 -0.22 -0.10 0.41 -0.15 -0.15 0.24 0.09 -0.01 14 1 0.31 0.09 0.10 0.11 0.05 0.08 0.21 -0.06 -0.07 15 6 0.04 0.04 0.01 -0.05 -0.03 -0.02 -0.02 0.01 0.01 16 1 -0.06 0.03 -0.09 0.07 -0.01 0.10 0.04 0.15 -0.04 17 1 -0.08 0.02 0.03 0.13 -0.01 -0.04 0.05 0.05 0.00 18 1 -0.01 0.23 -0.06 0.02 -0.25 0.05 -0.02 0.08 -0.05 19 8 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.01 20 1 0.19 -0.13 -0.06 0.11 -0.07 -0.03 -0.04 0.03 0.02 21 8 0.04 -0.16 0.06 0.01 -0.07 0.05 -0.01 0.07 -0.01 22 8 -0.04 0.15 -0.05 -0.01 0.06 -0.02 0.01 -0.05 0.02 34 35 36 A A A Frequencies -- 1323.0655 1339.0113 1383.6318 Red. masses -- 1.3576 1.1298 1.4159 Frc consts -- 1.4002 1.1935 1.5971 IR Inten -- 19.8367 1.2577 27.8056 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.01 0.05 -0.01 -0.01 -0.04 0.03 -0.03 -0.23 2 6 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 3 1 -0.02 -0.07 0.03 -0.04 0.02 -0.05 -0.10 0.08 -0.13 4 1 0.01 -0.04 0.12 0.02 0.01 -0.09 0.05 0.00 -0.22 5 6 -0.04 -0.03 -0.07 0.01 0.01 0.03 0.06 -0.05 0.09 6 6 0.03 -0.03 0.05 0.00 0.02 -0.03 -0.10 -0.02 -0.01 7 1 0.36 -0.02 -0.12 -0.14 0.02 0.06 0.53 0.03 -0.01 8 1 -0.40 0.08 0.10 0.06 -0.05 -0.05 0.05 0.01 -0.01 9 6 0.00 0.05 -0.06 0.01 0.03 -0.03 0.03 0.03 0.01 10 1 -0.33 0.04 0.13 0.44 0.08 0.06 -0.25 0.01 0.01 11 1 0.22 -0.10 -0.10 -0.52 -0.09 -0.02 0.02 -0.04 -0.01 12 6 -0.01 0.03 -0.02 -0.01 -0.03 0.03 0.06 0.02 -0.01 13 1 0.45 -0.07 -0.09 0.52 0.04 -0.02 -0.29 -0.05 0.02 14 1 -0.29 0.04 0.06 -0.40 -0.05 -0.06 -0.37 0.02 0.04 15 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.02 -0.03 -0.02 16 1 -0.05 0.03 -0.07 0.04 0.01 0.03 0.16 0.17 0.03 17 1 -0.03 -0.05 0.01 0.01 0.03 0.00 0.08 0.22 0.02 18 1 0.02 0.02 -0.06 -0.03 0.04 0.04 -0.09 0.16 0.03 19 8 0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.02 -0.02 20 1 -0.26 0.18 0.08 0.09 -0.06 -0.03 0.27 -0.18 -0.09 21 8 0.00 -0.06 0.04 0.00 -0.04 0.03 0.00 -0.04 0.01 22 8 -0.01 0.04 -0.02 0.00 0.03 -0.01 0.00 0.02 -0.01 37 38 39 A A A Frequencies -- 1392.3100 1417.4905 1422.0794 Red. masses -- 1.2971 1.4827 1.4684 Frc consts -- 1.4814 1.7552 1.7496 IR Inten -- 2.6114 21.7850 11.5200 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.05 0.32 0.07 0.04 0.09 0.04 0.00 0.08 2 6 -0.02 0.00 -0.06 -0.02 0.03 -0.04 -0.01 -0.01 -0.01 3 1 0.20 -0.11 0.27 0.00 -0.11 0.08 0.06 0.00 0.06 4 1 -0.07 -0.09 0.30 0.03 -0.14 0.04 -0.02 -0.01 0.06 5 6 0.01 0.02 -0.08 0.03 -0.06 0.07 0.01 0.03 -0.03 6 6 -0.08 0.00 0.01 -0.06 0.00 -0.01 -0.08 -0.02 0.00 7 1 0.12 0.02 0.00 0.30 0.02 -0.01 0.12 0.00 0.02 8 1 0.49 0.05 -0.04 0.02 -0.03 -0.02 0.29 0.07 -0.02 9 6 0.01 0.01 0.02 0.08 0.01 -0.01 0.12 0.00 -0.01 10 1 0.09 0.01 -0.03 -0.22 -0.01 0.04 -0.37 -0.04 0.05 11 1 -0.14 -0.02 0.02 -0.20 -0.02 0.00 -0.37 0.01 0.03 12 6 0.07 0.00 0.00 -0.05 -0.01 0.00 -0.09 -0.01 0.01 13 1 -0.29 -0.02 0.04 0.20 0.03 -0.02 0.32 0.05 -0.03 14 1 -0.40 0.00 0.02 0.20 0.00 0.00 0.42 0.00 -0.01 15 6 -0.01 0.01 0.02 0.00 0.13 -0.04 -0.01 -0.08 0.03 16 1 -0.06 -0.04 -0.01 -0.12 -0.38 0.24 0.08 0.25 -0.15 17 1 0.02 -0.10 -0.02 -0.03 -0.39 -0.13 0.08 0.29 0.08 18 1 0.05 -0.08 -0.06 0.14 -0.40 0.16 -0.08 0.24 -0.15 19 8 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 20 1 -0.22 0.14 0.07 0.16 -0.11 -0.05 -0.09 0.05 0.03 21 8 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.03 0.00 22 8 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 40 41 42 A A A Frequencies -- 1434.3755 1484.4014 1487.9263 Red. masses -- 1.4056 1.0458 1.0785 Frc consts -- 1.7039 1.3577 1.4068 IR Inten -- 17.8215 0.1417 1.0055 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.10 -0.39 -0.40 0.05 0.20 0.24 -0.01 -0.03 2 6 0.02 -0.03 0.13 0.04 0.01 0.00 -0.02 0.01 0.01 3 1 -0.22 0.21 -0.33 -0.18 -0.39 0.07 -0.04 0.11 -0.11 4 1 0.08 0.16 -0.37 0.04 0.14 -0.24 0.05 -0.19 0.03 5 6 -0.01 0.03 -0.10 0.00 0.01 0.00 -0.01 0.00 0.00 6 6 -0.05 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.04 -0.05 7 1 0.06 0.00 -0.10 -0.02 0.00 0.11 0.02 0.04 0.56 8 1 0.34 -0.04 -0.02 0.01 0.12 0.02 -0.05 0.54 0.08 9 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.02 -0.01 -0.15 11 1 -0.07 -0.01 0.01 0.02 -0.03 0.00 0.02 -0.14 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 13 1 -0.03 0.02 0.01 -0.01 -0.02 0.00 0.02 -0.24 -0.03 14 1 -0.01 0.00 0.02 0.01 0.00 -0.02 0.00 -0.03 -0.25 15 6 0.00 0.04 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 16 1 -0.21 -0.18 -0.05 0.11 -0.16 0.30 -0.14 -0.09 -0.08 17 1 -0.01 -0.15 -0.02 0.49 -0.07 -0.11 0.04 0.09 0.02 18 1 0.14 -0.23 -0.13 -0.02 0.17 -0.29 0.08 -0.08 -0.17 19 8 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.24 0.16 0.07 -0.01 0.01 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1490.2127 1496.9196 1508.7909 Red. masses -- 1.0889 1.0701 1.0838 Frc consts -- 1.4247 1.4127 1.4537 IR Inten -- 3.1568 1.9006 0.6283 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.00 -0.01 -0.13 -0.06 -0.29 -0.18 0.04 0.16 2 6 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.01 0.01 -0.01 3 1 0.00 0.05 -0.03 0.39 0.30 0.18 -0.10 -0.25 0.05 4 1 0.01 -0.07 0.03 -0.23 0.39 0.29 0.04 0.02 -0.15 5 6 -0.01 0.00 0.00 -0.01 -0.04 0.03 0.03 0.01 0.04 6 6 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 7 1 -0.02 0.01 0.15 0.05 0.00 -0.04 0.03 0.00 0.07 8 1 -0.04 0.13 0.02 -0.07 -0.07 -0.01 -0.04 0.06 0.01 9 6 0.00 0.02 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.03 10 1 0.02 -0.02 -0.28 0.01 0.01 0.00 0.06 0.04 0.34 11 1 0.02 -0.28 -0.04 -0.03 -0.02 -0.01 0.01 0.33 0.04 12 6 -0.01 -0.05 -0.05 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.00 0.61 0.07 0.02 -0.02 0.00 -0.03 0.13 0.02 14 1 0.02 0.08 0.62 -0.01 -0.01 -0.03 -0.04 0.02 0.14 15 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.02 0.00 0.03 16 1 -0.03 -0.04 0.00 -0.17 -0.19 0.00 -0.35 -0.05 -0.37 17 1 0.06 0.03 0.00 0.26 0.14 -0.01 -0.17 0.31 0.12 18 1 0.02 0.00 -0.08 0.11 -0.03 -0.37 0.17 -0.26 -0.21 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 20 1 0.01 0.00 0.00 0.08 -0.04 -0.02 0.08 -0.05 -0.02 21 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1513.7610 1518.4906 3020.8348 Red. masses -- 1.0854 1.0685 1.0636 Frc consts -- 1.4654 1.4516 5.7186 IR Inten -- 9.0370 9.4524 27.0023 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.03 -0.11 -0.40 -0.02 -0.13 0.00 -0.02 0.00 2 6 -0.01 0.00 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 3 1 0.03 0.20 -0.09 0.15 -0.03 0.17 -0.01 0.01 0.01 4 1 0.01 -0.13 0.10 -0.13 0.43 -0.02 0.02 0.01 0.00 5 6 -0.03 0.00 -0.02 0.03 -0.02 -0.03 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 0.00 -0.02 -0.07 7 1 0.00 0.01 0.15 0.05 0.03 0.33 -0.03 0.42 -0.07 8 1 0.00 0.16 0.02 0.03 0.33 0.04 0.07 -0.17 0.87 9 6 0.00 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.01 10 1 0.03 0.05 0.52 -0.02 0.00 0.05 0.00 -0.02 0.01 11 1 -0.01 0.52 0.06 -0.03 0.04 0.00 -0.01 0.01 -0.08 12 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.15 0.02 0.01 0.06 0.01 0.00 0.00 -0.02 14 1 -0.02 0.02 0.16 0.01 0.01 0.06 0.00 -0.02 0.00 15 6 -0.02 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 16 1 0.16 -0.05 0.24 0.14 0.17 0.00 -0.02 0.01 0.02 17 1 0.22 -0.15 -0.08 -0.30 -0.18 0.00 -0.01 0.01 -0.07 18 1 -0.07 0.15 -0.01 -0.08 -0.03 0.39 0.03 0.01 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.04 0.02 -0.03 0.02 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3041.6885 3058.1738 3067.3700 Red. masses -- 1.0389 1.0363 1.0585 Frc consts -- 5.6631 5.7102 5.8678 IR Inten -- 22.4586 7.3030 4.5589 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.08 0.01 0.02 0.61 -0.08 0.00 -0.11 0.01 2 6 0.00 0.00 -0.01 0.01 -0.02 0.05 0.00 0.00 -0.01 3 1 -0.05 0.03 0.05 0.36 -0.24 -0.32 -0.03 0.02 0.03 4 1 0.07 0.02 0.02 -0.49 -0.18 -0.12 0.08 0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.01 -0.01 0.07 0.01 -0.01 0.06 0.00 -0.01 0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.05 10 1 0.00 0.02 0.00 -0.01 0.07 -0.01 -0.06 0.58 -0.09 11 1 0.00 0.00 -0.01 0.01 -0.02 0.12 0.04 -0.13 0.68 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 13 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.05 -0.29 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.23 0.05 15 6 0.00 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.31 -0.21 -0.27 0.04 -0.03 -0.03 0.01 -0.01 -0.01 17 1 0.14 -0.15 0.72 0.02 -0.02 0.09 -0.01 0.01 -0.05 18 1 -0.41 -0.15 -0.11 -0.05 -0.02 -0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3073.4146 3077.5299 3114.2850 Red. masses -- 1.0976 1.0579 1.1022 Frc consts -- 6.1085 5.9033 6.2985 IR Inten -- 15.3635 31.3410 21.4031 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.03 0.04 4 1 -0.02 0.00 0.00 0.02 0.01 0.01 -0.04 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 7 1 -0.06 0.87 -0.10 -0.01 0.13 -0.02 -0.01 0.16 -0.02 8 1 -0.03 0.06 -0.39 0.00 0.00 0.00 -0.01 0.02 -0.11 9 6 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.05 0.04 10 1 0.01 -0.19 0.02 -0.02 0.21 -0.03 -0.05 0.50 -0.06 11 1 0.01 -0.02 0.11 0.02 -0.05 0.29 -0.02 0.07 -0.44 12 6 0.00 0.00 0.01 -0.01 -0.04 -0.05 0.00 0.02 -0.02 13 1 -0.01 0.02 -0.10 0.08 -0.13 0.67 0.02 -0.03 0.20 14 1 0.00 -0.07 0.01 -0.01 0.59 -0.12 0.00 -0.25 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 16 1 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.29 -0.20 -0.23 17 1 0.01 -0.01 0.03 0.00 0.00 -0.02 -0.08 0.09 -0.38 18 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.21 -0.08 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3117.6151 3135.9939 3136.6010 Red. masses -- 1.1000 1.1030 1.1028 Frc consts -- 6.2992 6.3911 6.3925 IR Inten -- 12.3627 7.1232 20.8136 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.00 0.01 0.48 -0.07 0.02 0.58 -0.09 2 6 0.00 0.00 0.00 -0.05 -0.05 0.00 0.01 -0.07 -0.02 3 1 -0.01 0.00 0.01 0.01 -0.02 -0.02 -0.33 0.20 0.29 4 1 -0.04 -0.02 -0.01 0.54 0.19 0.14 0.18 0.05 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.08 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.43 -0.06 0.00 0.03 0.00 0.00 -0.01 0.00 11 1 -0.02 0.05 -0.30 0.00 0.00 0.01 0.00 0.00 0.02 12 6 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.01 13 1 0.02 -0.03 0.19 0.01 -0.02 0.11 -0.02 0.02 -0.13 14 1 0.00 -0.21 0.04 0.00 -0.12 0.02 0.00 0.16 -0.03 15 6 -0.02 -0.02 -0.07 0.06 0.00 -0.01 -0.05 0.00 0.00 16 1 -0.29 0.20 0.23 -0.28 0.20 0.24 0.23 -0.17 -0.20 17 1 0.09 -0.11 0.47 0.01 0.00 -0.01 0.00 -0.01 0.06 18 1 0.41 0.15 0.09 -0.40 -0.15 -0.11 0.42 0.16 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3142.4704 3143.4244 3881.4018 Red. masses -- 1.1035 1.1076 1.0661 Frc consts -- 6.4204 6.4483 9.4631 IR Inten -- 35.7121 21.6341 18.6393 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.07 0.01 -0.01 -0.07 0.01 0.00 0.00 0.00 2 6 -0.06 0.01 0.02 -0.04 0.01 0.01 0.00 0.00 0.00 3 1 0.36 -0.24 -0.33 0.27 -0.18 -0.24 0.00 0.00 0.00 4 1 0.42 0.16 0.12 0.27 0.10 0.08 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 10 1 0.01 -0.16 0.02 -0.03 0.29 -0.04 0.00 0.00 0.00 11 1 0.01 -0.02 0.10 -0.02 0.05 -0.28 0.00 0.00 0.00 12 6 0.00 0.03 -0.03 0.01 -0.05 0.05 0.00 0.00 0.00 13 1 0.03 -0.04 0.25 -0.06 0.08 -0.47 0.00 0.00 0.00 14 1 0.00 -0.31 0.06 0.00 0.56 -0.10 0.00 0.00 0.00 15 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.24 -0.18 -0.21 0.02 -0.01 -0.02 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.34 0.13 0.09 0.04 0.02 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.22 -0.97 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 512.307332836.508362906.25822 X 0.99983 0.01609 0.00937 Y -0.01585 0.99955 -0.02546 Z -0.00978 0.02530 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16907 0.03054 0.02980 Rotational constants (GHZ): 3.52277 0.63625 0.62098 Zero-point vibrational energy 500895.8 (Joules/Mol) 119.71696 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.56 93.17 149.25 177.84 213.30 (Kelvin) 334.38 366.84 409.30 412.76 445.70 504.75 549.57 676.28 688.58 730.44 838.55 1098.59 1115.44 1246.81 1336.59 1357.31 1378.45 1448.90 1453.60 1536.86 1539.21 1554.83 1690.06 1737.56 1754.20 1811.18 1835.69 1871.62 1903.59 1926.54 1990.73 2003.22 2039.45 2046.05 2063.74 2135.72 2140.79 2144.08 2153.73 2170.81 2177.96 2184.77 4346.30 4376.31 4400.02 4413.26 4421.95 4427.87 4480.76 4485.55 4511.99 4512.86 4521.31 4522.68 5584.46 Zero-point correction= 0.190781 (Hartree/Particle) Thermal correction to Energy= 0.201904 Thermal correction to Enthalpy= 0.202849 Thermal correction to Gibbs Free Energy= 0.152725 Sum of electronic and zero-point Energies= -461.854723 Sum of electronic and thermal Energies= -461.843600 Sum of electronic and thermal Enthalpies= -461.842656 Sum of electronic and thermal Free Energies= -461.892779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.697 39.624 105.494 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.825 Vibrational 124.919 33.663 33.722 Vibration 1 0.594 1.984 5.811 Vibration 2 0.597 1.971 4.307 Vibration 3 0.605 1.946 3.383 Vibration 4 0.610 1.929 3.043 Vibration 5 0.618 1.905 2.695 Vibration 6 0.653 1.791 1.860 Vibration 7 0.665 1.754 1.696 Vibration 8 0.683 1.702 1.507 Vibration 9 0.684 1.698 1.492 Vibration 10 0.699 1.655 1.364 Vibration 11 0.728 1.574 1.163 Vibration 12 0.751 1.509 1.031 Vibration 13 0.827 1.317 0.737 Vibration 14 0.835 1.298 0.714 Vibration 15 0.863 1.233 0.639 Vibration 16 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.564484D-70 -70.248349 -161.752800 Total V=0 0.319662D+18 17.504691 40.306039 Vib (Bot) 0.635762D-84 -84.196706 -193.870079 Vib (Bot) 1 0.683905D+01 0.834996 1.922649 Vib (Bot) 2 0.318704D+01 0.503387 1.159092 Vib (Bot) 3 0.197689D+01 0.295982 0.681524 Vib (Bot) 4 0.165188D+01 0.217978 0.501913 Vib (Bot) 5 0.136842D+01 0.136220 0.313659 Vib (Bot) 6 0.846575D+00 -0.072334 -0.166556 Vib (Bot) 7 0.763661D+00 -0.117099 -0.269631 Vib (Bot) 8 0.674227D+00 -0.171194 -0.394189 Vib (Bot) 9 0.667715D+00 -0.175409 -0.403894 Vib (Bot) 10 0.610496D+00 -0.214317 -0.493484 Vib (Bot) 11 0.525626D+00 -0.279323 -0.643165 Vib (Bot) 12 0.472694D+00 -0.325420 -0.749307 Vib (Bot) 13 0.358844D+00 -0.445095 -1.024869 Vib (Bot) 14 0.349882D+00 -0.456079 -1.050160 Vib (Bot) 15 0.321521D+00 -0.492791 -1.134694 Vib (Bot) 16 0.260715D+00 -0.583834 -1.344328 Vib (V=0) 0.360026D+04 3.556334 8.188761 Vib (V=0) 1 0.735731D+01 0.866719 1.995694 Vib (V=0) 2 0.372602D+01 0.571245 1.315341 Vib (V=0) 3 0.253914D+01 0.404686 0.931825 Vib (V=0) 4 0.222589D+01 0.347504 0.800157 Vib (V=0) 5 0.195691D+01 0.291570 0.671366 Vib (V=0) 6 0.148320D+01 0.171201 0.394204 Vib (V=0) 7 0.141279D+01 0.150076 0.345564 Vib (V=0) 8 0.133939D+01 0.126908 0.292217 Vib (V=0) 9 0.133417D+01 0.125212 0.288311 Vib (V=0) 10 0.128912D+01 0.110292 0.253957 Vib (V=0) 11 0.122545D+01 0.088297 0.203311 Vib (V=0) 12 0.118807D+01 0.074842 0.172330 Vib (V=0) 13 0.111544D+01 0.047447 0.109251 Vib (V=0) 14 0.111026D+01 0.045425 0.104594 Vib (V=0) 15 0.109445D+01 0.039197 0.090256 Vib (V=0) 16 0.106389D+01 0.026897 0.061932 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.735649D+06 5.866671 13.508509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000304 -0.000002558 -0.000000072 2 6 0.000000833 0.000000103 -0.000001711 3 1 -0.000002783 0.000000792 0.000002197 4 1 0.000001888 0.000000441 0.000001209 5 6 0.000000376 -0.000001518 -0.000001997 6 6 0.000002489 0.000000499 -0.000000190 7 1 -0.000000165 -0.000002510 -0.000000684 8 1 -0.000000137 0.000000865 -0.000002322 9 6 -0.000002560 0.000000100 -0.000000393 10 1 -0.000000527 0.000001825 -0.000000564 11 1 -0.000000232 -0.000000192 0.000002594 12 6 0.000002116 -0.000001979 -0.000001123 13 1 0.000000957 0.000001862 -0.000004705 14 1 -0.000001499 -0.000000260 -0.000000377 15 6 0.000000434 -0.000001407 0.000000594 16 1 -0.000001587 0.000001115 0.000002396 17 1 -0.000000396 0.000000535 -0.000001548 18 1 0.000002759 0.000000886 0.000001609 19 8 0.000000311 -0.000001659 0.000009228 20 1 -0.000001159 0.000003010 -0.000006387 21 8 -0.000003405 0.000007047 0.000001985 22 8 0.000002590 -0.000006997 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009228 RMS 0.000002452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007416 RMS 0.000001537 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00068 0.00171 0.00258 0.00273 0.00339 Eigenvalues --- 0.00452 0.00474 0.03399 0.03805 0.03834 Eigenvalues --- 0.03905 0.04435 0.04480 0.04514 0.04550 Eigenvalues --- 0.04562 0.04723 0.05741 0.06661 0.06785 Eigenvalues --- 0.06897 0.07652 0.09604 0.09923 0.12107 Eigenvalues --- 0.12475 0.12578 0.13092 0.13457 0.14090 Eigenvalues --- 0.14385 0.14768 0.16300 0.16567 0.18256 Eigenvalues --- 0.19281 0.21916 0.23264 0.26478 0.27516 Eigenvalues --- 0.28276 0.29489 0.30132 0.31817 0.32593 Eigenvalues --- 0.33059 0.33501 0.33586 0.33756 0.34174 Eigenvalues --- 0.34241 0.34315 0.34454 0.34643 0.34733 Eigenvalues --- 0.34938 0.35163 0.37562 0.53822 0.54236 Angle between quadratic step and forces= 83.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019974 RMS(Int)= 0.00000002 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 2.05972 0.00000 0.00000 0.00001 0.00001 2.05973 R2 2.05815 0.00000 0.00000 0.00001 0.00001 2.05816 R3 2.05827 0.00000 0.00000 0.00001 0.00001 2.05828 R4 2.87512 0.00000 0.00000 0.00000 0.00000 2.87513 R5 2.90390 0.00000 0.00000 0.00000 0.00000 2.90391 R6 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R7 2.69933 0.00000 0.00000 -0.00001 -0.00001 2.69932 R8 2.06524 0.00000 0.00000 0.00001 0.00001 2.06524 R9 2.07066 0.00000 0.00000 0.00001 0.00001 2.07067 R10 2.88159 0.00000 0.00000 0.00001 0.00001 2.88160 R11 2.06035 0.00000 0.00000 0.00001 0.00001 2.06036 R12 2.06156 0.00000 0.00000 0.00001 0.00001 2.06157 R13 2.86167 0.00000 0.00000 0.00000 0.00000 2.86167 R14 2.05976 0.00000 0.00000 0.00001 0.00001 2.05977 R15 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R16 2.73097 0.00000 0.00000 0.00001 0.00001 2.73098 R17 2.05927 0.00000 0.00000 0.00001 0.00001 2.05927 R18 2.06486 0.00000 0.00000 0.00001 0.00001 2.06487 R19 2.05852 0.00000 0.00000 0.00001 0.00001 2.05853 R20 1.81133 0.00001 0.00000 0.00001 0.00001 1.81135 R21 2.45990 -0.00001 0.00000 -0.00001 -0.00001 2.45989 A1 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A2 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A3 1.92692 0.00000 0.00000 -0.00001 -0.00001 1.92691 A4 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A5 1.94233 0.00000 0.00000 0.00000 0.00000 1.94234 A6 1.91314 0.00000 0.00000 0.00001 0.00001 1.91315 A7 1.95050 0.00000 0.00000 0.00000 0.00000 1.95051 A8 1.93325 0.00000 0.00000 0.00000 0.00000 1.93324 A9 1.83079 0.00000 0.00000 -0.00001 -0.00001 1.83078 A10 1.95016 0.00000 0.00000 0.00000 0.00000 1.95017 A11 1.88388 0.00000 0.00000 0.00000 0.00000 1.88388 A12 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A13 1.87122 0.00000 0.00000 0.00001 0.00001 1.87123 A14 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A15 2.02419 0.00000 0.00000 0.00000 0.00000 2.02418 A16 1.86014 0.00000 0.00000 -0.00001 -0.00001 1.86013 A17 1.91859 0.00000 0.00000 0.00001 0.00001 1.91860 A18 1.90078 0.00000 0.00000 -0.00001 -0.00001 1.90077 A19 1.93451 0.00000 0.00000 -0.00001 -0.00001 1.93450 A20 1.93030 0.00000 0.00000 0.00001 0.00001 1.93031 A21 1.93363 0.00000 0.00000 0.00001 0.00001 1.93363 A22 1.87857 0.00000 0.00000 0.00000 0.00000 1.87856 A23 1.88727 0.00000 0.00000 -0.00001 -0.00001 1.88726 A24 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A25 1.95433 0.00000 0.00000 0.00000 0.00000 1.95433 A26 1.95314 0.00000 0.00000 0.00002 0.00002 1.95315 A27 1.94342 0.00000 0.00000 -0.00003 -0.00003 1.94340 A28 1.91483 0.00000 0.00000 0.00001 0.00001 1.91485 A29 1.87534 0.00000 0.00000 0.00001 0.00001 1.87534 A30 1.81641 0.00000 0.00000 0.00000 0.00000 1.81641 A31 1.94972 0.00000 0.00000 0.00000 0.00000 1.94972 A32 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A33 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A34 1.88336 0.00000 0.00000 0.00000 0.00000 1.88337 A35 1.89006 0.00000 0.00000 0.00000 0.00000 1.89005 A36 1.89238 0.00000 0.00000 0.00001 0.00001 1.89239 A37 1.89792 0.00000 0.00000 -0.00001 -0.00001 1.89791 A38 1.94719 0.00000 0.00000 -0.00001 -0.00001 1.94719 D1 0.95304 0.00000 0.00000 0.00012 0.00012 0.95315 D2 3.13983 0.00000 0.00000 0.00012 0.00012 3.13994 D3 -1.08374 0.00000 0.00000 0.00012 0.00012 -1.08362 D4 -1.15860 0.00000 0.00000 0.00012 0.00012 -1.15848 D5 1.02819 0.00000 0.00000 0.00012 0.00012 1.02831 D6 3.08781 0.00000 0.00000 0.00012 0.00012 3.08793 D7 3.03380 0.00000 0.00000 0.00011 0.00011 3.03392 D8 -1.06259 0.00000 0.00000 0.00012 0.00012 -1.06248 D9 0.99703 0.00000 0.00000 0.00011 0.00011 0.99714 D10 -1.04976 0.00000 0.00000 0.00015 0.00015 -1.04960 D11 -3.04671 0.00000 0.00000 0.00015 0.00015 -3.04655 D12 1.10084 0.00000 0.00000 0.00017 0.00017 1.10102 D13 3.05603 0.00000 0.00000 0.00016 0.00016 3.05619 D14 1.05908 0.00000 0.00000 0.00016 0.00016 1.05924 D15 -1.07656 0.00000 0.00000 0.00017 0.00017 -1.07638 D16 0.95462 0.00000 0.00000 0.00015 0.00015 0.95477 D17 -1.04233 0.00000 0.00000 0.00015 0.00015 -1.04218 D18 3.10522 0.00000 0.00000 0.00017 0.00017 3.10539 D19 -1.03757 0.00000 0.00000 0.00009 0.00009 -1.03748 D20 -3.13792 0.00000 0.00000 0.00009 0.00009 -3.13783 D21 1.05752 0.00000 0.00000 0.00009 0.00009 1.05761 D22 1.14941 0.00000 0.00000 0.00010 0.00010 1.14951 D23 -0.95094 0.00000 0.00000 0.00010 0.00010 -0.95085 D24 -3.03869 0.00000 0.00000 0.00009 0.00009 -3.03860 D25 -3.04798 0.00000 0.00000 0.00010 0.00010 -3.04788 D26 1.13485 0.00000 0.00000 0.00010 0.00010 1.13495 D27 -0.95289 0.00000 0.00000 0.00009 0.00009 -0.95280 D28 -3.07741 0.00000 0.00000 0.00010 0.00010 -3.07731 D29 1.12375 0.00000 0.00000 0.00010 0.00010 1.12385 D30 -1.00239 0.00000 0.00000 0.00010 0.00010 -1.00229 D31 1.05379 0.00000 0.00000 0.00021 0.00021 1.05400 D32 -1.02834 0.00000 0.00000 0.00021 0.00021 -1.02813 D33 -3.13419 0.00000 0.00000 0.00019 0.00019 -3.13399 D34 -3.10377 0.00000 0.00000 0.00023 0.00023 -3.10354 D35 1.09728 0.00000 0.00000 0.00023 0.00023 1.09751 D36 -1.00856 0.00000 0.00000 0.00021 0.00021 -1.00835 D37 -1.07183 0.00000 0.00000 0.00022 0.00022 -1.07161 D38 3.12922 0.00000 0.00000 0.00022 0.00022 3.12945 D39 1.02337 0.00000 0.00000 0.00020 0.00020 1.02358 D40 -1.05035 0.00000 0.00000 0.00005 0.00005 -1.05030 D41 1.10795 0.00000 0.00000 0.00007 0.00007 1.10803 D42 3.13277 0.00000 0.00000 0.00006 0.00006 3.13283 D43 1.07285 0.00000 0.00000 0.00003 0.00003 1.07288 D44 -3.05203 0.00000 0.00000 0.00006 0.00006 -3.05197 D45 -1.02722 0.00000 0.00000 0.00005 0.00005 -1.02717 D46 3.10789 0.00000 0.00000 0.00003 0.00003 3.10791 D47 -1.01699 0.00000 0.00000 0.00005 0.00005 -1.01694 D48 1.00782 0.00000 0.00000 0.00004 0.00004 1.00786 D49 1.28957 0.00000 0.00000 0.00013 0.00013 1.28970 D50 -0.85645 0.00000 0.00000 0.00015 0.00015 -0.85629 D51 -2.88651 0.00000 0.00000 0.00014 0.00014 -2.88638 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-8.673954D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5214 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5367 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4284 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5249 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5143 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4452 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0927 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8477 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2965 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4042 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3142 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2874 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.615 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.7556 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7668 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.8964 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7362 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.9381 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4615 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2133 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8239 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.9773 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5781 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9273 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9067 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.8395 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5981 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.7887 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6339 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.1327 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7446 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9749 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9066 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.35 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.712 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.449 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.0728 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7108 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7846 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6213 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9088 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2922 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4256 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7427 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.566 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.6051 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.8988 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.0937 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.3827 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.9111 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.9186 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.8242 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.8821 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 57.1254 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.1466 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -174.5634 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.0737 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 175.0976 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.6808 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -61.6821 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 54.6955 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -59.7213 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 177.9159 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.4484 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.7896 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.5914 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.8563 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.485 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.1039 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.6364 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 65.0224 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.5966 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.3226 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 64.3861 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -57.4328 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 60.3778 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -58.9194 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -179.5757 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -177.833 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.8698 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -57.7865 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.4115 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.2913 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 58.635 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -60.1808 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 63.481 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 179.4942 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 61.4696 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -174.8686 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -58.8554 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 178.0689 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -58.2692 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 57.744 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 73.8867 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -49.0707 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -165.385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE137\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\07-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M039\\0,2\H,2.0624139622,-1.3803450748,1.5955057603\C,2.0998247 677,-0.3024319553,1.4382953757\H,1.3778726539,0.1748376864,2.099500287 7\H,3.0951024703,0.0481458198,1.7082044613\C,1.8186748841,0.0311107452 ,-0.0192757971\C,0.4895085706,-0.5749627993,-0.4961139434\H,0.56843628 99,-1.6588581164,-0.3807105774\H,0.3986909114,-0.3807553885,-1.5706818 876\C,-0.7657202774,-0.0676412227,0.2055015949\H,-0.8794978737,1.00784 92409,0.0672752423\H,-0.7097464305,-0.2588956221,1.2780789925\C,-2.001 5680964,-0.7470508379,-0.3461102698\H,-2.1275568208,-0.5610260915,-1.4 126836905\H,-1.9932727168,-1.8203960445,-0.1587131403\C,1.8665734383,1 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