Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9118661/Gau-52706.inp" -scrdir="/scratch/9118661/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 52711. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Mar-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=c5t-oh-avtz-15-f06.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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.17358 -0.24539 1.13686 1 -2.11386 -1.06733 1.85924 1 -2.11472 0.70038 1.68272 1 -3.14238 -0.30284 0.62844 6 -1.02378 -0.3647 0.13821 6 0.35266 -0.35035 0.84357 1 0.58719 -1.39139 1.1034 1 0.26583 0.20112 1.78784 6 1.5451 0.25612 0.07239 1 1.41004 1.34482 0.02692 6 2.86172 -0.04748 0.78044 1 3.05425 -1.12702 0.78143 1 3.69078 0.44694 0.2643 1 2.83813 0.30299 1.8189 6 -1.21273 -1.56399 -0.79234 1 -0.36737 -1.68372 -1.47378 1 -1.29197 -2.47561 -0.18987 1 -2.13646 -1.45802 -1.3716 8 -1.11089 0.8011 -0.80578 8 -1.02835 1.97452 -0.20094 8 1.66489 -0.25137 -1.26454 1 1.01903 0.2104 -1.82266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 estimate D2E/DX2 ! ! R2 R(1,3) 1.0936 estimate D2E/DX2 ! ! R3 R(1,4) 1.0956 estimate D2E/DX2 ! ! R4 R(1,5) 1.5276 estimate D2E/DX2 ! ! R5 R(5,6) 1.5467 estimate D2E/DX2 ! ! R6 R(5,15) 1.5297 estimate D2E/DX2 ! ! R7 R(5,19) 1.5026 estimate D2E/DX2 ! ! R8 R(6,7) 1.0983 estimate D2E/DX2 ! ! R9 R(6,8) 1.0969 estimate D2E/DX2 ! ! R10 R(6,9) 1.5442 estimate D2E/DX2 ! ! R11 R(9,10) 1.098 estimate D2E/DX2 ! ! R12 R(9,11) 1.5255 estimate D2E/DX2 ! ! R13 R(9,21) 1.435 estimate D2E/DX2 ! ! R14 R(11,12) 1.0966 estimate D2E/DX2 ! ! R15 R(11,13) 1.0946 estimate D2E/DX2 ! ! R16 R(11,14) 1.0963 estimate D2E/DX2 ! ! R17 R(15,16) 1.0924 estimate D2E/DX2 ! ! R18 R(15,17) 1.0956 estimate D2E/DX2 ! ! R19 R(15,18) 1.0955 estimate D2E/DX2 ! ! R20 R(19,20) 1.3227 estimate D2E/DX2 ! ! R21 R(21,22) 0.9705 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.463 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3459 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.3491 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9397 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.6925 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.983 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.7749 estimate D2E/DX2 ! ! A8 A(1,5,15) 111.4664 estimate D2E/DX2 ! ! A9 A(1,5,19) 107.8468 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.2421 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.3226 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.6474 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.8056 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.0738 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.5873 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8445 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.997 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.0726 estimate D2E/DX2 ! ! A19 A(6,9,10) 108.3682 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.8872 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.0072 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.8282 estimate D2E/DX2 ! ! A23 A(10,9,21) 108.8045 estimate D2E/DX2 ! ! A24 A(11,9,21) 106.8581 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.3582 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.1788 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.946 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.1861 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.5214 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.576 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.7047 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.0728 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.4863 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.9271 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.4691 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.0762 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4158 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.1773 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -57.9429 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 69.9142 estimate D2E/DX2 ! ! D3 D(2,1,5,19) -178.1373 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 61.4921 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -170.6508 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -58.7024 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -177.4128 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -49.5557 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 62.3928 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 88.2498 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -26.883 estimate D2E/DX2 ! ! D12 D(1,5,6,9) -148.9664 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -38.6514 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -153.7842 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 84.1324 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -152.4236 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 92.4435 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -29.6399 estimate D2E/DX2 ! ! D19 D(1,5,15,16) -177.0318 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -57.8121 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 60.8501 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -49.9683 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 69.2515 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -172.0863 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 67.7703 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -173.0099 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -54.3477 estimate D2E/DX2 ! ! D28 D(1,5,19,20) 59.5208 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -62.206 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 177.3129 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 71.6304 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -168.984 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -49.0326 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -166.709 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -47.3234 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 72.628 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -51.4745 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 67.9112 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -172.1374 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 64.6122 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -175.9789 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -55.7082 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -176.2786 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -56.8697 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 63.4009 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -58.9444 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 60.4645 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -179.2649 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 79.3412 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -41.0731 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -158.423 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 6 0 -2.173580 -0.245390 1.136861 2 1 0 -2.113856 -1.067332 1.859239 3 1 0 -2.114723 0.700378 1.682718 4 1 0 -3.142378 -0.302838 0.628435 5 6 0 -1.023784 -0.364703 0.138206 6 6 0 0.352658 -0.350351 0.843572 7 1 0 0.587194 -1.391393 1.103404 8 1 0 0.265826 0.201118 1.787835 9 6 0 1.545100 0.256121 0.072388 10 1 0 1.410039 1.344823 0.026915 11 6 0 2.861718 -0.047481 0.780444 12 1 0 3.054249 -1.127017 0.781428 13 1 0 3.690782 0.446937 0.264302 14 1 0 2.838127 0.302987 1.818895 15 6 0 -1.212726 -1.563989 -0.792343 16 1 0 -0.367370 -1.683720 -1.473775 17 1 0 -1.291965 -2.475608 -0.189865 18 1 0 -2.136461 -1.458022 -1.371596 19 8 0 -1.110886 0.801104 -0.805778 20 8 0 -1.028354 1.974519 -0.200940 21 8 0 1.664888 -0.251367 -1.264538 22 1 0 1.019035 0.210403 -1.822656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095895 0.000000 3 H 1.093573 1.776502 0.000000 4 H 1.095613 1.776848 1.781581 0.000000 5 C 1.527605 2.154971 2.170268 2.175452 0.000000 6 C 2.545371 2.762125 2.810012 3.501973 1.546719 7 H 2.989367 2.823468 3.465756 3.914110 2.140315 8 H 2.563950 2.697582 2.434610 3.635111 2.168991 9 C 3.900410 4.281626 4.023038 4.753322 2.643656 10 H 4.074688 4.646906 3.947270 4.878639 2.976300 11 C 5.051775 5.192324 5.112568 6.011446 3.950978 12 H 5.313548 5.279635 5.556075 6.253068 4.198239 13 H 5.969206 6.207307 5.981641 6.883809 4.785582 14 H 5.087543 5.138243 4.970632 6.127859 4.264374 15 C 2.526613 2.844221 3.473742 2.707890 1.529676 16 H 3.485198 3.813021 4.324421 3.745236 2.183842 17 H 2.740679 2.618697 3.777616 2.968935 2.153015 18 H 2.786433 3.254450 3.740053 2.519215 2.170921 19 O 2.449146 3.405777 2.685228 2.720775 1.502597 20 O 2.833593 3.830863 2.520278 3.216102 2.363684 21 O 4.527758 4.970180 4.886471 5.166798 3.034715 22 H 4.377131 5.000396 4.727384 4.856812 2.889435 6 7 8 9 10 6 C 0.000000 7 H 1.098312 0.000000 8 H 1.096946 1.762899 0.000000 9 C 1.544167 2.166767 2.140637 0.000000 10 H 2.158379 3.053323 2.391260 1.097990 0.000000 11 C 2.528062 2.661553 2.795585 1.525451 2.147950 12 H 2.811702 2.501984 3.248400 2.166412 3.063121 13 H 3.480559 3.703486 3.756581 2.162682 2.462588 14 H 2.748756 2.906811 2.574505 2.173569 2.517151 15 C 2.568961 2.619801 3.458184 3.415577 4.001408 16 H 2.768828 2.763783 3.819902 3.132275 3.818812 17 H 2.879148 2.525729 3.674625 3.947158 4.684390 18 H 3.511356 3.680810 4.301829 4.310135 4.731748 19 O 2.487602 3.366823 2.997023 2.849990 2.709995 20 O 2.898831 3.954829 2.962276 3.106488 2.528675 21 O 2.485130 2.840464 3.388082 1.435014 2.068966 22 H 2.804866 3.363639 3.688232 1.967238 2.204701 11 12 13 14 15 11 C 0.000000 12 H 1.096571 0.000000 13 H 1.094623 1.774803 0.000000 14 H 1.096250 1.779876 1.778905 0.000000 15 C 4.623262 4.568892 5.404138 5.168518 0.000000 16 H 4.264480 4.135618 4.901960 5.006385 1.092388 17 H 4.908195 4.653137 5.794420 5.367808 1.095586 18 H 5.621627 5.629258 6.345218 6.166596 1.095468 19 O 4.360938 4.856462 4.932192 4.767781 2.367323 20 O 4.492689 5.220366 4.981988 4.671555 3.592324 21 O 2.378218 2.623559 2.632342 3.345349 3.197907 22 H 3.199705 3.565395 3.398466 4.071678 3.031628 16 17 18 19 20 16 H 0.000000 17 H 1.769290 0.000000 18 H 1.786355 1.773455 0.000000 19 O 2.678318 3.339009 2.544721 0.000000 20 O 3.929341 4.457942 3.792186 1.322703 0.000000 21 O 2.495093 3.852940 3.989703 3.003844 3.652309 22 H 2.373086 3.901459 3.597812 2.433009 3.151804 21 22 21 O 0.000000 22 H 0.970491 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 6 0 -2.173580 -0.245390 1.136861 2 1 0 -2.113856 -1.067332 1.859239 3 1 0 -2.114723 0.700378 1.682718 4 1 0 -3.142378 -0.302838 0.628435 5 6 0 -1.023784 -0.364703 0.138206 6 6 0 0.352658 -0.350351 0.843572 7 1 0 0.587194 -1.391393 1.103404 8 1 0 0.265826 0.201118 1.787835 9 6 0 1.545100 0.256121 0.072388 10 1 0 1.410039 1.344823 0.026915 11 6 0 2.861718 -0.047481 0.780444 12 1 0 3.054249 -1.127017 0.781428 13 1 0 3.690782 0.446937 0.264302 14 1 0 2.838127 0.302987 1.818895 15 6 0 -1.212726 -1.563989 -0.792343 16 1 0 -0.367370 -1.683720 -1.473775 17 1 0 -1.291965 -2.475608 -0.189865 18 1 0 -2.136461 -1.458022 -1.371596 19 8 0 -1.110886 0.801104 -0.805778 20 8 0 -1.028354 1.974519 -0.200940 21 8 0 1.664888 -0.251367 -1.264538 22 1 0 1.019035 0.210403 -1.822656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2605874 1.1110586 1.0480385 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 510.0028550308 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 = 509.9878335808 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 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) = -462.047813607 A.U. after 19 cycles NFock= 19 Conv=0.61D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -- -19.37186 -19.32766 -19.25281 -10.37261 -10.34513 Alpha occ. eigenvalues -- -10.29755 -10.29182 -10.29017 -10.27774 -1.29208 Alpha occ. eigenvalues -- -1.12215 -0.99396 -0.89730 -0.86342 -0.80439 Alpha occ. eigenvalues -- -0.79451 -0.69412 -0.67357 -0.62237 -0.60403 Alpha occ. eigenvalues -- -0.59042 -0.57776 -0.54200 -0.53515 -0.50018 Alpha occ. eigenvalues -- -0.49849 -0.49062 -0.48191 -0.47453 -0.46865 Alpha occ. eigenvalues -- -0.45437 -0.44262 -0.42955 -0.41313 -0.37431 Alpha occ. eigenvalues -- -0.36767 -0.35719 Alpha virt. eigenvalues -- 0.02832 0.03513 0.03768 0.04049 0.05209 Alpha virt. eigenvalues -- 0.05407 0.05675 0.06017 0.06476 0.07406 Alpha virt. eigenvalues -- 0.08153 0.08182 0.08347 0.10316 0.11143 Alpha virt. eigenvalues -- 0.11282 0.11414 0.11901 0.12031 0.12521 Alpha virt. eigenvalues -- 0.13048 0.13390 0.13745 0.14206 0.14265 Alpha virt. eigenvalues -- 0.14398 0.14914 0.15479 0.16372 0.16526 Alpha virt. eigenvalues -- 0.16773 0.17090 0.17750 0.18547 0.19011 Alpha virt. eigenvalues -- 0.19366 0.19731 0.21077 0.21105 0.21579 Alpha virt. eigenvalues -- 0.22087 0.22628 0.23189 0.23598 0.24098 Alpha virt. eigenvalues -- 0.24371 0.24828 0.25156 0.25990 0.26202 Alpha virt. eigenvalues -- 0.26670 0.27504 0.27752 0.28046 0.28579 Alpha virt. eigenvalues -- 0.28839 0.29431 0.30174 0.30980 0.31383 Alpha virt. eigenvalues -- 0.31705 0.32404 0.32443 0.33029 0.33747 Alpha virt. eigenvalues -- 0.34053 0.34654 0.34968 0.35341 0.35607 Alpha virt. eigenvalues -- 0.35764 0.36099 0.36717 0.37350 0.37607 Alpha virt. eigenvalues -- 0.37938 0.38130 0.38694 0.39718 0.40012 Alpha virt. eigenvalues -- 0.40476 0.40766 0.40952 0.41323 0.42230 Alpha virt. eigenvalues -- 0.42576 0.43201 0.43256 0.43529 0.44159 Alpha virt. eigenvalues -- 0.44339 0.44889 0.45478 0.45705 0.46336 Alpha virt. eigenvalues -- 0.46881 0.47192 0.47663 0.48320 0.48922 Alpha virt. eigenvalues -- 0.49196 0.49423 0.50118 0.50367 0.50855 Alpha virt. eigenvalues -- 0.51434 0.51915 0.52117 0.53098 0.53411 Alpha virt. eigenvalues -- 0.53723 0.55088 0.55631 0.55826 0.55997 Alpha virt. eigenvalues -- 0.56572 0.57008 0.57296 0.57766 0.57967 Alpha virt. eigenvalues -- 0.58556 0.58902 0.59818 0.60828 0.61134 Alpha virt. eigenvalues -- 0.61965 0.62287 0.62900 0.63290 0.64032 Alpha virt. eigenvalues -- 0.64470 0.65109 0.66224 0.66413 0.67923 Alpha virt. eigenvalues -- 0.68873 0.69132 0.69813 0.70760 0.71703 Alpha virt. eigenvalues -- 0.72274 0.72692 0.73478 0.74219 0.74745 Alpha virt. eigenvalues -- 0.75257 0.75886 0.77083 0.77600 0.78171 Alpha virt. eigenvalues -- 0.78556 0.78574 0.79360 0.79876 0.80309 Alpha virt. eigenvalues -- 0.81327 0.81731 0.82356 0.82866 0.83787 Alpha virt. eigenvalues -- 0.84403 0.84693 0.84956 0.86281 0.86891 Alpha virt. eigenvalues -- 0.87280 0.88291 0.88670 0.88847 0.89571 Alpha virt. eigenvalues -- 0.90235 0.90491 0.90631 0.91792 0.92548 Alpha virt. eigenvalues -- 0.92908 0.93383 0.93758 0.94355 0.95021 Alpha virt. eigenvalues -- 0.95561 0.96590 0.96928 0.97076 0.97958 Alpha virt. eigenvalues -- 0.98741 0.98930 0.99639 0.99880 1.00432 Alpha virt. eigenvalues -- 1.01757 1.02051 1.02618 1.03477 1.04584 Alpha virt. eigenvalues -- 1.05328 1.05684 1.06214 1.06726 1.07340 Alpha virt. eigenvalues -- 1.07879 1.09329 1.10149 1.10687 1.10780 Alpha virt. eigenvalues -- 1.11158 1.11386 1.11931 1.12990 1.13251 Alpha virt. eigenvalues -- 1.13842 1.14689 1.15063 1.15600 1.16947 Alpha virt. eigenvalues -- 1.17082 1.18477 1.19457 1.20631 1.21126 Alpha virt. eigenvalues -- 1.21516 1.21954 1.22148 1.23255 1.23797 Alpha virt. eigenvalues -- 1.24242 1.25096 1.25991 1.26501 1.26817 Alpha virt. eigenvalues -- 1.27589 1.28598 1.29703 1.30090 1.31435 Alpha virt. eigenvalues -- 1.31783 1.32547 1.33563 1.34644 1.35245 Alpha virt. eigenvalues -- 1.35552 1.35783 1.37692 1.38631 1.38844 Alpha virt. eigenvalues -- 1.39425 1.39892 1.41098 1.41801 1.42346 Alpha virt. eigenvalues -- 1.42974 1.44282 1.44492 1.45094 1.45966 Alpha virt. eigenvalues -- 1.47255 1.48147 1.48589 1.48935 1.50367 Alpha virt. eigenvalues -- 1.50639 1.51181 1.51694 1.52674 1.53435 Alpha virt. eigenvalues -- 1.54110 1.54531 1.54971 1.55937 1.56772 Alpha virt. eigenvalues -- 1.56939 1.57623 1.58180 1.58848 1.59419 Alpha virt. eigenvalues -- 1.59984 1.60265 1.61306 1.61796 1.62093 Alpha virt. eigenvalues -- 1.63208 1.63354 1.64108 1.64455 1.65692 Alpha virt. eigenvalues -- 1.66070 1.67251 1.67689 1.67954 1.69162 Alpha virt. eigenvalues -- 1.69708 1.70470 1.70941 1.71680 1.72195 Alpha virt. eigenvalues -- 1.73105 1.73565 1.74157 1.75115 1.75637 Alpha virt. eigenvalues -- 1.77444 1.77756 1.78126 1.78287 1.79569 Alpha virt. eigenvalues -- 1.80828 1.81409 1.82071 1.83182 1.84047 Alpha virt. eigenvalues -- 1.84978 1.85593 1.86514 1.87371 1.87467 Alpha virt. eigenvalues -- 1.88158 1.88856 1.90924 1.91684 1.92013 Alpha virt. eigenvalues -- 1.93642 1.94050 1.95163 1.95537 1.96192 Alpha virt. eigenvalues -- 1.97124 1.98165 1.99345 2.00275 2.00570 Alpha virt. eigenvalues -- 2.01589 2.03151 2.03925 2.05119 2.05961 Alpha virt. eigenvalues -- 2.07806 2.08168 2.08840 2.09527 2.10783 Alpha virt. eigenvalues -- 2.11705 2.12378 2.12743 2.13510 2.15223 Alpha virt. eigenvalues -- 2.16272 2.16759 2.17577 2.18352 2.19387 Alpha virt. eigenvalues -- 2.19471 2.21064 2.21256 2.23166 2.23563 Alpha virt. eigenvalues -- 2.24359 2.24515 2.26250 2.26746 2.29481 Alpha virt. eigenvalues -- 2.30061 2.31998 2.33265 2.34400 2.35731 Alpha virt. eigenvalues -- 2.36235 2.38706 2.39567 2.40287 2.41085 Alpha virt. eigenvalues -- 2.42819 2.44208 2.45727 2.46890 2.47509 Alpha virt. eigenvalues -- 2.49016 2.50622 2.53284 2.53566 2.55390 Alpha virt. eigenvalues -- 2.55917 2.56814 2.58701 2.60264 2.63485 Alpha virt. eigenvalues -- 2.64604 2.67038 2.67703 2.69237 2.71182 Alpha virt. eigenvalues -- 2.72678 2.75513 2.77262 2.78743 2.80642 Alpha virt. eigenvalues -- 2.81868 2.84437 2.86216 2.88938 2.92290 Alpha virt. eigenvalues -- 2.93351 2.95818 2.95869 2.97043 3.00675 Alpha virt. eigenvalues -- 3.02164 3.03166 3.03947 3.06820 3.09346 Alpha virt. eigenvalues -- 3.10389 3.13881 3.17058 3.19584 3.21709 Alpha virt. eigenvalues -- 3.22045 3.23646 3.26555 3.29809 3.30821 Alpha virt. eigenvalues -- 3.32123 3.32808 3.34290 3.34764 3.35958 Alpha virt. eigenvalues -- 3.37317 3.37632 3.40798 3.41518 3.42766 Alpha virt. eigenvalues -- 3.44532 3.45705 3.46232 3.47747 3.48424 Alpha virt. eigenvalues -- 3.49415 3.50301 3.51277 3.51613 3.53339 Alpha virt. eigenvalues -- 3.53554 3.55483 3.56246 3.56981 3.57705 Alpha virt. eigenvalues -- 3.58613 3.59606 3.60562 3.61219 3.63762 Alpha virt. eigenvalues -- 3.64091 3.65233 3.66373 3.67321 3.68147 Alpha virt. eigenvalues -- 3.69070 3.69641 3.71063 3.72410 3.73493 Alpha virt. eigenvalues -- 3.74609 3.75397 3.76009 3.76893 3.79152 Alpha virt. eigenvalues -- 3.79871 3.80958 3.82530 3.83817 3.84776 Alpha virt. eigenvalues -- 3.86441 3.87657 3.88484 3.90567 3.91383 Alpha virt. eigenvalues -- 3.92360 3.93202 3.93953 3.94238 3.96150 Alpha virt. eigenvalues -- 3.97227 3.97895 3.99486 4.00275 4.02343 Alpha virt. eigenvalues -- 4.02640 4.04013 4.05198 4.05806 4.07471 Alpha virt. eigenvalues -- 4.07575 4.08180 4.09398 4.11726 4.12273 Alpha virt. eigenvalues -- 4.13812 4.14494 4.15769 4.16521 4.17449 Alpha virt. eigenvalues -- 4.18898 4.20148 4.21955 4.23066 4.24311 Alpha virt. eigenvalues -- 4.26169 4.27538 4.30201 4.33131 4.33754 Alpha virt. eigenvalues -- 4.34748 4.36441 4.38414 4.39291 4.40333 Alpha virt. eigenvalues -- 4.42543 4.42952 4.43882 4.45047 4.46816 Alpha virt. eigenvalues -- 4.48203 4.48814 4.50438 4.52334 4.53921 Alpha virt. eigenvalues -- 4.55333 4.57622 4.58034 4.58416 4.59951 Alpha virt. eigenvalues -- 4.60634 4.61202 4.63163 4.65058 4.66091 Alpha virt. eigenvalues -- 4.67199 4.68339 4.69558 4.70587 4.71555 Alpha virt. eigenvalues -- 4.74806 4.76110 4.77682 4.78969 4.79830 Alpha virt. eigenvalues -- 4.80842 4.81112 4.83035 4.83803 4.85589 Alpha virt. eigenvalues -- 4.88632 4.89644 4.90695 4.92015 4.93744 Alpha virt. eigenvalues -- 4.94249 4.96506 4.97837 4.99127 4.99681 Alpha virt. eigenvalues -- 5.02853 5.04067 5.04570 5.06239 5.07614 Alpha virt. eigenvalues -- 5.09575 5.09965 5.12702 5.13597 5.16404 Alpha virt. eigenvalues -- 5.17093 5.18201 5.18932 5.19541 5.20600 Alpha virt. eigenvalues -- 5.21818 5.24142 5.25665 5.26857 5.28550 Alpha virt. eigenvalues -- 5.29676 5.30758 5.33657 5.34769 5.36811 Alpha virt. eigenvalues -- 5.37000 5.37700 5.39077 5.42669 5.42934 Alpha virt. eigenvalues -- 5.44699 5.46856 5.47377 5.50566 5.52035 Alpha virt. eigenvalues -- 5.54923 5.57035 5.59835 5.62822 5.63768 Alpha virt. eigenvalues -- 5.66182 5.66875 5.73176 5.78403 5.79341 Alpha virt. eigenvalues -- 5.81907 5.82589 5.85314 5.87143 5.88684 Alpha virt. eigenvalues -- 5.90763 5.92573 5.93018 5.95079 5.97671 Alpha virt. eigenvalues -- 5.99525 6.00193 6.03665 6.05775 6.08484 Alpha virt. eigenvalues -- 6.09456 6.11128 6.27313 6.30700 6.32781 Alpha virt. eigenvalues -- 6.36419 6.38268 6.43370 6.46758 6.49741 Alpha virt. eigenvalues -- 6.54576 6.56168 6.58908 6.59426 6.61182 Alpha virt. eigenvalues -- 6.62903 6.66822 6.67733 6.70025 6.71743 Alpha virt. eigenvalues -- 6.73228 6.74880 6.79669 6.82308 6.86074 Alpha virt. eigenvalues -- 6.86644 6.91625 7.00890 7.02945 7.03974 Alpha virt. eigenvalues -- 7.07264 7.16200 7.17532 7.17864 7.20945 Alpha virt. eigenvalues -- 7.22534 7.30797 7.35219 7.42179 7.46844 Alpha virt. eigenvalues -- 7.51178 7.64249 7.83321 7.91678 7.95694 Alpha virt. eigenvalues -- 8.24158 8.38902 13.62233 15.70563 16.10188 Alpha virt. eigenvalues -- 17.45482 17.64875 17.90793 18.10686 18.55446 Alpha virt. eigenvalues -- 19.34624 Beta occ. eigenvalues -- -19.36315 -19.31070 -19.25273 -10.37293 -10.34511 Beta occ. eigenvalues -- -10.29737 -10.29164 -10.29018 -10.27772 -1.26324 Beta occ. eigenvalues -- -1.12188 -0.97033 -0.88504 -0.85574 -0.80335 Beta occ. eigenvalues -- -0.79382 -0.69301 -0.66493 -0.61854 -0.58882 Beta occ. eigenvalues -- -0.57324 -0.56571 -0.53796 -0.50549 -0.49809 Beta occ. eigenvalues -- -0.49623 -0.48631 -0.47433 -0.47207 -0.46359 Beta occ. eigenvalues -- -0.45274 -0.43683 -0.42395 -0.40710 -0.36316 Beta occ. eigenvalues -- -0.34869 Beta virt. eigenvalues -- -0.03919 0.02837 0.03516 0.03779 0.04061 Beta virt. eigenvalues -- 0.05213 0.05408 0.05689 0.06047 0.06468 Beta virt. eigenvalues -- 0.07410 0.08170 0.08188 0.08396 0.10330 Beta virt. eigenvalues -- 0.11172 0.11331 0.11497 0.11944 0.12064 Beta virt. eigenvalues -- 0.12584 0.13108 0.13428 0.13766 0.14249 Beta virt. eigenvalues -- 0.14329 0.14434 0.14932 0.15486 0.16376 Beta virt. eigenvalues -- 0.16698 0.16814 0.17354 0.17808 0.18588 Beta virt. eigenvalues -- 0.19083 0.19435 0.19756 0.21099 0.21172 Beta virt. eigenvalues -- 0.22083 0.22252 0.22820 0.23294 0.23644 Beta virt. eigenvalues -- 0.24165 0.24426 0.24837 0.25179 0.26102 Beta virt. eigenvalues -- 0.26328 0.26724 0.27757 0.27900 0.28094 Beta virt. eigenvalues -- 0.28644 0.28852 0.29598 0.30201 0.31042 Beta virt. eigenvalues -- 0.31437 0.31772 0.32466 0.32482 0.33105 Beta virt. eigenvalues -- 0.33815 0.34087 0.34647 0.34989 0.35348 Beta virt. eigenvalues -- 0.35624 0.35801 0.36127 0.36713 0.37417 Beta virt. eigenvalues -- 0.37628 0.37950 0.38190 0.38702 0.39757 Beta virt. eigenvalues -- 0.40019 0.40518 0.40799 0.40965 0.41317 Beta virt. eigenvalues -- 0.42239 0.42630 0.43246 0.43269 0.43552 Beta virt. eigenvalues -- 0.44178 0.44354 0.44915 0.45508 0.45738 Beta virt. eigenvalues -- 0.46419 0.46917 0.47189 0.47683 0.48352 Beta virt. eigenvalues -- 0.48934 0.49207 0.49431 0.50215 0.50382 Beta virt. eigenvalues -- 0.50917 0.51443 0.51955 0.52124 0.53111 Beta virt. eigenvalues -- 0.53476 0.53733 0.55121 0.55643 0.55883 Beta virt. eigenvalues -- 0.56033 0.56580 0.57016 0.57331 0.57771 Beta virt. eigenvalues -- 0.57980 0.58586 0.58930 0.59839 0.60883 Beta virt. eigenvalues -- 0.61155 0.61985 0.62296 0.62908 0.63316 Beta virt. eigenvalues -- 0.64162 0.64538 0.65242 0.66271 0.66425 Beta virt. eigenvalues -- 0.68003 0.68979 0.69148 0.69856 0.70810 Beta virt. eigenvalues -- 0.71774 0.72336 0.72729 0.73508 0.74345 Beta virt. eigenvalues -- 0.74787 0.75295 0.75948 0.77120 0.77643 Beta virt. eigenvalues -- 0.78234 0.78607 0.78682 0.79437 0.79919 Beta virt. eigenvalues -- 0.80468 0.81402 0.81814 0.82390 0.82998 Beta virt. eigenvalues -- 0.83839 0.84496 0.84720 0.85024 0.86376 Beta virt. eigenvalues -- 0.86973 0.87311 0.88360 0.88774 0.89048 Beta virt. eigenvalues -- 0.89606 0.90403 0.90643 0.90680 0.91851 Beta virt. eigenvalues -- 0.92580 0.93005 0.93482 0.93770 0.94404 Beta virt. eigenvalues -- 0.95055 0.95644 0.96642 0.97031 0.97148 Beta virt. eigenvalues -- 0.97991 0.98779 0.99023 0.99660 0.99965 Beta virt. eigenvalues -- 1.00475 1.01841 1.02141 1.02676 1.03540 Beta virt. eigenvalues -- 1.04826 1.05353 1.05772 1.06255 1.06825 Beta virt. eigenvalues -- 1.07443 1.07924 1.09353 1.10160 1.10725 Beta virt. eigenvalues -- 1.10850 1.11191 1.11415 1.11994 1.13052 Beta virt. eigenvalues -- 1.13311 1.13910 1.14727 1.15156 1.15626 Beta virt. eigenvalues -- 1.17017 1.17104 1.18574 1.19555 1.20686 Beta virt. eigenvalues -- 1.21157 1.21582 1.22004 1.22188 1.23295 Beta virt. eigenvalues -- 1.23891 1.24250 1.25168 1.26006 1.26543 Beta virt. eigenvalues -- 1.26928 1.27600 1.28652 1.29755 1.30160 Beta virt. eigenvalues -- 1.31517 1.31829 1.32584 1.33696 1.34658 Beta virt. eigenvalues -- 1.35296 1.35640 1.35865 1.37762 1.38716 Beta virt. eigenvalues -- 1.38900 1.39453 1.39957 1.41119 1.41921 Beta virt. eigenvalues -- 1.42376 1.43061 1.44355 1.44615 1.45204 Beta virt. eigenvalues -- 1.46066 1.47290 1.48241 1.48684 1.49033 Beta virt. eigenvalues -- 1.50438 1.50763 1.51247 1.51905 1.52728 Beta virt. eigenvalues -- 1.53498 1.54146 1.54584 1.55027 1.56014 Beta virt. eigenvalues -- 1.56820 1.57033 1.57674 1.58256 1.58919 Beta virt. eigenvalues -- 1.59479 1.60056 1.60302 1.61374 1.61837 Beta virt. eigenvalues -- 1.62160 1.63335 1.63470 1.64128 1.64520 Beta virt. eigenvalues -- 1.65721 1.66105 1.67271 1.67810 1.68029 Beta virt. eigenvalues -- 1.69203 1.69808 1.70520 1.70968 1.71704 Beta virt. eigenvalues -- 1.72285 1.73150 1.73621 1.74232 1.75183 Beta virt. eigenvalues -- 1.75772 1.77602 1.77905 1.78162 1.78433 Beta virt. eigenvalues -- 1.79615 1.80892 1.81570 1.82114 1.83240 Beta virt. eigenvalues -- 1.84080 1.85028 1.85671 1.86575 1.87461 Beta virt. eigenvalues -- 1.87541 1.88302 1.88982 1.91055 1.91787 Beta virt. eigenvalues -- 1.92075 1.93830 1.94170 1.95248 1.95636 Beta virt. eigenvalues -- 1.96262 1.97291 1.98296 1.99460 2.00385 Beta virt. eigenvalues -- 2.00689 2.01654 2.03277 2.04030 2.05335 Beta virt. eigenvalues -- 2.06090 2.07930 2.08319 2.09072 2.09794 Beta virt. eigenvalues -- 2.10916 2.11933 2.12513 2.12922 2.13704 Beta virt. eigenvalues -- 2.15319 2.16430 2.16978 2.17723 2.18626 Beta virt. eigenvalues -- 2.19546 2.19813 2.21305 2.21633 2.23713 Beta virt. eigenvalues -- 2.24010 2.24518 2.24779 2.26620 2.27177 Beta virt. eigenvalues -- 2.29902 2.30630 2.32374 2.33499 2.34600 Beta virt. eigenvalues -- 2.35946 2.36802 2.38887 2.39862 2.40509 Beta virt. eigenvalues -- 2.41314 2.42908 2.44455 2.46079 2.47328 Beta virt. eigenvalues -- 2.48126 2.49325 2.50773 2.53446 2.54009 Beta virt. eigenvalues -- 2.55651 2.56319 2.57022 2.58938 2.60738 Beta virt. eigenvalues -- 2.63770 2.65034 2.67439 2.68137 2.69556 Beta virt. eigenvalues -- 2.71448 2.72983 2.75830 2.77351 2.78950 Beta virt. eigenvalues -- 2.80856 2.82094 2.84636 2.86421 2.89175 Beta virt. eigenvalues -- 2.92573 2.93530 2.95991 2.96085 2.97225 Beta virt. eigenvalues -- 3.00885 3.02345 3.03496 3.04153 3.07052 Beta virt. eigenvalues -- 3.09498 3.10561 3.14207 3.17333 3.19732 Beta virt. eigenvalues -- 3.21945 3.22357 3.24023 3.26913 3.29905 Beta virt. eigenvalues -- 3.31236 3.32247 3.32931 3.34503 3.34933 Beta virt. eigenvalues -- 3.36083 3.37397 3.37910 3.40939 3.41702 Beta virt. eigenvalues -- 3.42844 3.44699 3.45777 3.46372 3.47866 Beta virt. eigenvalues -- 3.48538 3.49472 3.50340 3.51349 3.51668 Beta virt. eigenvalues -- 3.53451 3.53657 3.55624 3.56283 3.57036 Beta virt. eigenvalues -- 3.57805 3.58801 3.59681 3.60678 3.61306 Beta virt. eigenvalues -- 3.63798 3.64118 3.65257 3.66412 3.67358 Beta virt. eigenvalues -- 3.68182 3.69135 3.69709 3.71120 3.72458 Beta virt. eigenvalues -- 3.73547 3.74628 3.75460 3.76067 3.76969 Beta virt. eigenvalues -- 3.79181 3.79923 3.80996 3.82577 3.83869 Beta virt. eigenvalues -- 3.84851 3.86500 3.87738 3.88511 3.90628 Beta virt. eigenvalues -- 3.91428 3.92476 3.93251 3.94002 3.94320 Beta virt. eigenvalues -- 3.96214 3.97291 3.98007 3.99541 4.00317 Beta virt. eigenvalues -- 4.02390 4.02696 4.04063 4.05304 4.05859 Beta virt. eigenvalues -- 4.07504 4.07640 4.08217 4.09454 4.11804 Beta virt. eigenvalues -- 4.12326 4.13930 4.14543 4.15794 4.16578 Beta virt. eigenvalues -- 4.17495 4.18972 4.20232 4.22046 4.23098 Beta virt. eigenvalues -- 4.24359 4.26260 4.27626 4.30275 4.33152 Beta virt. eigenvalues -- 4.33871 4.34842 4.36499 4.38462 4.39368 Beta virt. eigenvalues -- 4.40511 4.42765 4.43053 4.44017 4.45227 Beta virt. eigenvalues -- 4.46981 4.48459 4.48920 4.50530 4.52728 Beta virt. eigenvalues -- 4.54039 4.55422 4.57771 4.58108 4.59206 Beta virt. eigenvalues -- 4.59986 4.60677 4.61257 4.63506 4.65173 Beta virt. eigenvalues -- 4.66266 4.67675 4.68990 4.69601 4.71120 Beta virt. eigenvalues -- 4.71597 4.74857 4.76199 4.78124 4.79151 Beta virt. eigenvalues -- 4.80294 4.81151 4.81474 4.83442 4.84085 Beta virt. eigenvalues -- 4.85887 4.88670 4.89745 4.91008 4.92201 Beta virt. eigenvalues -- 4.93934 4.94427 4.96768 4.97989 4.99227 Beta virt. eigenvalues -- 4.99941 5.02899 5.04168 5.04646 5.06290 Beta virt. eigenvalues -- 5.07654 5.09710 5.10023 5.12760 5.13635 Beta virt. eigenvalues -- 5.16495 5.17238 5.18231 5.19160 5.19598 Beta virt. eigenvalues -- 5.20633 5.21883 5.24238 5.25706 5.26979 Beta virt. eigenvalues -- 5.28663 5.29746 5.30783 5.33720 5.34824 Beta virt. eigenvalues -- 5.36880 5.37047 5.37729 5.39116 5.42781 Beta virt. eigenvalues -- 5.43019 5.44726 5.46894 5.47400 5.50652 Beta virt. eigenvalues -- 5.52151 5.54953 5.57056 5.59869 5.62867 Beta virt. eigenvalues -- 5.63811 5.66249 5.66971 5.73218 5.79137 Beta virt. eigenvalues -- 5.79476 5.81993 5.82777 5.85409 5.87280 Beta virt. eigenvalues -- 5.88831 5.90840 5.92737 5.93128 5.95181 Beta virt. eigenvalues -- 5.97767 5.99591 6.00754 6.03872 6.06193 Beta virt. eigenvalues -- 6.09472 6.10861 6.11997 6.28290 6.33098 Beta virt. eigenvalues -- 6.35112 6.38578 6.40699 6.43600 6.46999 Beta virt. eigenvalues -- 6.51727 6.54662 6.56553 6.59484 6.60625 Beta virt. eigenvalues -- 6.62744 6.63641 6.68028 6.68493 6.70481 Beta virt. eigenvalues -- 6.72728 6.74081 6.76810 6.81065 6.82390 Beta virt. eigenvalues -- 6.91018 6.91841 6.92988 7.01608 7.03223 Beta virt. eigenvalues -- 7.07506 7.09119 7.17283 7.18760 7.20461 Beta virt. eigenvalues -- 7.22006 7.23795 7.33421 7.35688 7.43739 Beta virt. eigenvalues -- 7.48105 7.53030 7.64369 7.84416 7.91735 Beta virt. eigenvalues -- 7.96956 8.24205 8.39893 13.65004 15.71898 Beta virt. eigenvalues -- 16.10202 17.45480 17.64876 17.90808 18.10687 Beta virt. eigenvalues -- 18.55477 19.34646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.192031 0.438308 0.459300 0.462004 -0.713565 -0.048043 2 H 0.438308 0.353617 0.007152 0.008317 -0.019128 -0.023777 3 H 0.459300 0.007152 0.359284 0.006414 -0.075446 -0.043299 4 H 0.462004 0.008317 0.006414 0.375058 -0.050195 -0.003322 5 C -0.713565 -0.019128 -0.075446 -0.050195 6.863644 -0.540553 6 C -0.048043 -0.023777 -0.043299 -0.003322 -0.540553 6.668730 7 H 0.015855 0.006026 -0.000898 0.002660 -0.072685 0.362176 8 H -0.096599 -0.011658 -0.020917 -0.005107 -0.039863 0.234811 9 C -0.010819 0.004355 0.001220 0.005158 0.024071 -0.007182 10 H 0.012667 0.000455 -0.002465 0.000706 -0.008415 -0.037282 11 C -0.002491 -0.000255 0.001442 0.000099 -0.047049 0.092091 12 H -0.000657 -0.000051 -0.000210 0.000065 0.001964 -0.009797 13 H 0.001265 0.000119 0.000055 -0.000006 -0.005311 -0.002347 14 H -0.000679 -0.000211 0.000522 -0.000004 0.000759 0.010056 15 C -0.129506 -0.020150 0.013784 -0.033019 -0.611710 -0.010855 16 H 0.031637 0.001067 0.002754 0.002111 -0.058655 -0.061605 17 H -0.023586 -0.003076 0.000405 -0.005884 -0.042568 0.004993 18 H -0.081467 -0.007436 -0.003824 -0.015110 -0.109662 0.045023 19 O -0.035357 -0.008561 -0.011993 -0.014292 -0.368167 0.159350 20 O 0.011417 -0.006073 -0.000673 0.008840 -0.116567 -0.030482 21 O -0.008312 -0.001062 0.000301 -0.000454 0.032080 0.166080 22 H -0.000373 0.000610 0.000521 0.000164 -0.001979 -0.058586 7 8 9 10 11 12 1 C 0.015855 -0.096599 -0.010819 0.012667 -0.002491 -0.000657 2 H 0.006026 -0.011658 0.004355 0.000455 -0.000255 -0.000051 3 H -0.000898 -0.020917 0.001220 -0.002465 0.001442 -0.000210 4 H 0.002660 -0.005107 0.005158 0.000706 0.000099 0.000065 5 C -0.072685 -0.039863 0.024071 -0.008415 -0.047049 0.001964 6 C 0.362176 0.234811 -0.007182 -0.037282 0.092091 -0.009797 7 H 0.505370 -0.112890 0.052732 0.036362 -0.044204 -0.022422 8 H -0.112890 0.643661 -0.020373 -0.034453 -0.002280 0.006053 9 C 0.052732 -0.020373 5.426685 0.438191 -0.326729 -0.030911 10 H 0.036362 -0.034453 0.438191 0.492051 -0.148975 -0.013167 11 C -0.044204 -0.002280 -0.326729 -0.148975 6.499840 0.421906 12 H -0.022422 0.006053 -0.030911 -0.013167 0.421906 0.377261 13 H -0.003135 0.002105 -0.035100 -0.007658 0.422645 0.002454 14 H -0.002915 -0.007731 -0.017906 -0.004992 0.407679 -0.000540 15 C -0.092460 0.063000 -0.066494 -0.020990 0.008281 0.002085 16 H -0.010298 0.004674 -0.010655 -0.001134 0.001584 -0.000017 17 H -0.008899 0.003094 -0.002649 -0.001094 0.001412 0.000231 18 H 0.000899 0.004307 -0.010434 -0.001707 0.000042 -0.000183 19 O 0.012969 0.003217 0.021674 0.011441 0.005258 0.001128 20 O -0.006223 0.036768 0.034774 -0.046695 0.005074 -0.000085 21 O -0.034217 0.014400 -0.239439 -0.109373 0.015365 0.010691 22 H 0.012077 -0.011286 0.068891 0.007397 -0.009093 -0.001820 13 14 15 16 17 18 1 C 0.001265 -0.000679 -0.129506 0.031637 -0.023586 -0.081467 2 H 0.000119 -0.000211 -0.020150 0.001067 -0.003076 -0.007436 3 H 0.000055 0.000522 0.013784 0.002754 0.000405 -0.003824 4 H -0.000006 -0.000004 -0.033019 0.002111 -0.005884 -0.015110 5 C -0.005311 0.000759 -0.611710 -0.058655 -0.042568 -0.109662 6 C -0.002347 0.010056 -0.010855 -0.061605 0.004993 0.045023 7 H -0.003135 -0.002915 -0.092460 -0.010298 -0.008899 0.000899 8 H 0.002105 -0.007731 0.063000 0.004674 0.003094 0.004307 9 C -0.035100 -0.017906 -0.066494 -0.010655 -0.002649 -0.010434 10 H -0.007658 -0.004992 -0.020990 -0.001134 -0.001094 -0.001707 11 C 0.422645 0.407679 0.008281 0.001584 0.001412 0.000042 12 H 0.002454 -0.000540 0.002085 -0.000017 0.000231 -0.000183 13 H 0.355115 -0.005363 0.001632 0.000373 0.000104 -0.000018 14 H -0.005363 0.350223 0.000067 0.000261 0.000040 0.000111 15 C 0.001632 0.000067 6.823811 0.396806 0.463051 0.471014 16 H 0.000373 0.000261 0.396806 0.405020 -0.017503 -0.021297 17 H 0.000104 0.000040 0.463051 -0.017503 0.361049 0.021747 18 H -0.000018 0.000111 0.471014 -0.021297 0.021747 0.425053 19 O 0.000893 -0.000879 0.059397 0.008955 -0.003385 0.027233 20 O -0.000124 0.001238 0.013740 -0.000604 0.000450 -0.005936 21 O 0.017143 -0.003799 0.012613 -0.014552 0.004004 0.009817 22 H -0.003883 -0.000465 -0.010961 0.000135 -0.000320 -0.005817 19 20 21 22 1 C -0.035357 0.011417 -0.008312 -0.000373 2 H -0.008561 -0.006073 -0.001062 0.000610 3 H -0.011993 -0.000673 0.000301 0.000521 4 H -0.014292 0.008840 -0.000454 0.000164 5 C -0.368167 -0.116567 0.032080 -0.001979 6 C 0.159350 -0.030482 0.166080 -0.058586 7 H 0.012969 -0.006223 -0.034217 0.012077 8 H 0.003217 0.036768 0.014400 -0.011286 9 C 0.021674 0.034774 -0.239439 0.068891 10 H 0.011441 -0.046695 -0.109373 0.007397 11 C 0.005258 0.005074 0.015365 -0.009093 12 H 0.001128 -0.000085 0.010691 -0.001820 13 H 0.000893 -0.000124 0.017143 -0.003883 14 H -0.000879 0.001238 -0.003799 -0.000465 15 C 0.059397 0.013740 0.012613 -0.010961 16 H 0.008955 -0.000604 -0.014552 0.000135 17 H -0.003385 0.000450 0.004004 -0.000320 18 H 0.027233 -0.005936 0.009817 -0.005817 19 O 8.710126 -0.256064 -0.005995 0.003743 20 O -0.256064 8.786207 0.001087 0.010078 21 O -0.005995 0.001087 8.783761 0.110497 22 H 0.003743 0.010078 0.110497 0.725610 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010624 0.005903 -0.006068 -0.000317 0.007875 0.013411 2 H 0.005903 -0.000019 -0.000778 -0.002180 0.006764 -0.002228 3 H -0.006068 -0.000778 0.000261 0.001855 -0.008255 0.004720 4 H -0.000317 -0.002180 0.001855 0.001978 -0.006532 0.000083 5 C 0.007875 0.006764 -0.008255 -0.006532 0.023242 0.011085 6 C 0.013411 -0.002228 0.004720 0.000083 0.011085 0.003799 7 H -0.000258 0.000916 -0.000510 -0.000009 0.004546 0.001136 8 H -0.004559 -0.002167 0.003541 0.000223 -0.019108 -0.000717 9 C 0.001364 0.000020 -0.000611 -0.000082 0.016197 -0.011864 10 H 0.000373 0.000309 -0.001023 0.000022 0.007452 -0.004791 11 C -0.000082 0.000105 0.000118 -0.000019 -0.009048 0.007676 12 H 0.000086 0.000039 -0.000028 0.000005 0.000647 0.000047 13 H 0.000039 0.000010 -0.000009 0.000000 -0.000010 0.000610 14 H -0.000003 -0.000038 0.000085 0.000012 -0.000037 -0.000564 15 C -0.006867 -0.005634 0.004792 0.003538 -0.045351 -0.007186 16 H -0.000207 -0.000157 0.000260 0.000085 -0.008487 0.001655 17 H -0.001472 -0.000559 0.000098 0.000292 0.002122 -0.000104 18 H 0.001164 -0.000525 0.000724 0.000328 -0.010331 0.000343 19 O -0.021529 -0.000197 0.001637 0.003371 0.006431 -0.007332 20 O -0.000471 0.001393 -0.005090 -0.001568 0.019461 -0.008309 21 O -0.000151 -0.000056 0.000087 0.000016 -0.001028 0.000947 22 H 0.000148 -0.000074 0.000096 -0.000004 0.000077 -0.000434 7 8 9 10 11 12 1 C -0.000258 -0.004559 0.001364 0.000373 -0.000082 0.000086 2 H 0.000916 -0.002167 0.000020 0.000309 0.000105 0.000039 3 H -0.000510 0.003541 -0.000611 -0.001023 0.000118 -0.000028 4 H -0.000009 0.000223 -0.000082 0.000022 -0.000019 0.000005 5 C 0.004546 -0.019108 0.016197 0.007452 -0.009048 0.000647 6 C 0.001136 -0.000717 -0.011864 -0.004791 0.007676 0.000047 7 H 0.000231 -0.005760 0.001575 0.000942 0.000047 0.000272 8 H -0.005760 0.032861 -0.006644 -0.012867 0.002655 -0.000727 9 C 0.001575 -0.006644 0.021305 0.004052 -0.014580 -0.001777 10 H 0.000942 -0.012867 0.004052 0.027864 -0.013707 0.000557 11 C 0.000047 0.002655 -0.014580 -0.013707 0.022222 0.001406 12 H 0.000272 -0.000727 -0.001777 0.000557 0.001406 0.000517 13 H -0.000099 0.000303 -0.001557 -0.000654 0.001238 -0.000203 14 H 0.000063 0.000229 0.000366 0.000058 -0.000562 -0.000217 15 C -0.002432 0.009057 -0.002913 -0.005300 0.001484 -0.000451 16 H 0.000120 0.000459 -0.000402 -0.000828 0.000219 -0.000025 17 H -0.000343 0.000646 -0.000502 -0.000059 0.000069 -0.000016 18 H -0.000237 0.000481 -0.000290 -0.000418 0.000139 -0.000026 19 O 0.000276 -0.007481 0.002631 0.017535 -0.001104 0.000129 20 O 0.000084 0.011122 0.000769 -0.023672 0.003860 -0.000116 21 O -0.000344 0.000399 -0.000758 -0.000370 -0.001003 0.000483 22 H 0.000064 0.001137 -0.002017 -0.002828 0.000766 -0.000233 13 14 15 16 17 18 1 C 0.000039 -0.000003 -0.006867 -0.000207 -0.001472 0.001164 2 H 0.000010 -0.000038 -0.005634 -0.000157 -0.000559 -0.000525 3 H -0.000009 0.000085 0.004792 0.000260 0.000098 0.000724 4 H 0.000000 0.000012 0.003538 0.000085 0.000292 0.000328 5 C -0.000010 -0.000037 -0.045351 -0.008487 0.002122 -0.010331 6 C 0.000610 -0.000564 -0.007186 0.001655 -0.000104 0.000343 7 H -0.000099 0.000063 -0.002432 0.000120 -0.000343 -0.000237 8 H 0.000303 0.000229 0.009057 0.000459 0.000646 0.000481 9 C -0.001557 0.000366 -0.002913 -0.000402 -0.000502 -0.000290 10 H -0.000654 0.000058 -0.005300 -0.000828 -0.000059 -0.000418 11 C 0.001238 -0.000562 0.001484 0.000219 0.000069 0.000139 12 H -0.000203 -0.000217 -0.000451 -0.000025 -0.000016 -0.000026 13 H 0.000113 0.000030 -0.000065 0.000016 -0.000003 -0.000004 14 H 0.000030 0.000074 0.000220 0.000033 -0.000007 0.000034 15 C -0.000065 0.000220 0.042624 0.006190 -0.002032 0.005300 16 H 0.000016 0.000033 0.006190 -0.000745 0.001027 0.000597 17 H -0.000003 -0.000007 -0.002032 0.001027 -0.000173 0.000184 18 H -0.000004 0.000034 0.005300 0.000597 0.000184 0.001168 19 O -0.000008 -0.000198 0.007433 -0.001450 0.000855 0.000909 20 O 0.000039 0.000260 0.000312 0.000657 -0.000037 -0.000333 21 O 0.000193 0.000007 0.000968 0.000060 0.000208 0.000050 22 H -0.000058 0.000042 0.001821 0.000862 -0.000225 0.000288 19 20 21 22 1 C -0.021529 -0.000471 -0.000151 0.000148 2 H -0.000197 0.001393 -0.000056 -0.000074 3 H 0.001637 -0.005090 0.000087 0.000096 4 H 0.003371 -0.001568 0.000016 -0.000004 5 C 0.006431 0.019461 -0.001028 0.000077 6 C -0.007332 -0.008309 0.000947 -0.000434 7 H 0.000276 0.000084 -0.000344 0.000064 8 H -0.007481 0.011122 0.000399 0.001137 9 C 0.002631 0.000769 -0.000758 -0.002017 10 H 0.017535 -0.023672 -0.000370 -0.002828 11 C -0.001104 0.003860 -0.001003 0.000766 12 H 0.000129 -0.000116 0.000483 -0.000233 13 H -0.000008 0.000039 0.000193 -0.000058 14 H -0.000198 0.000260 0.000007 0.000042 15 C 0.007433 0.000312 0.000968 0.001821 16 H -0.001450 0.000657 0.000060 0.000862 17 H 0.000855 -0.000037 0.000208 -0.000225 18 H 0.000909 -0.000333 0.000050 0.000288 19 O 0.459613 -0.169188 -0.003206 -0.004064 20 O -0.169188 0.880060 0.001413 0.001160 21 O -0.003206 0.001413 0.003432 0.000810 22 H -0.004064 0.001160 0.000810 -0.000249 Mulliken charges and spin densities: 1 2 1 C -1.473031 -0.000997 2 H 0.281412 0.000848 3 H 0.306571 -0.004098 4 H 0.255796 0.001099 5 C 1.958999 -0.002290 6 C -0.866178 0.001982 7 H 0.404118 0.000282 8 H 0.347064 0.003087 9 C 0.700941 0.004284 10 H 0.439131 -0.007351 11 C -1.301641 0.001901 12 H 0.256023 0.000368 13 H 0.259041 -0.000076 14 H 0.274526 -0.000112 15 C -1.333137 0.005507 16 H 0.340943 -0.000062 17 H 0.248386 -0.000032 18 H 0.257646 -0.000454 19 O -0.320691 0.285063 20 O -0.440146 0.711807 21 O -0.760636 0.002159 22 H 0.164862 -0.002914 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.629252 -0.003148 5 C 1.958999 -0.002290 6 C -0.114995 0.005351 9 C 1.140072 -0.003067 11 C -0.512051 0.002080 15 C -0.486162 0.004959 19 O -0.320691 0.285063 20 O -0.440146 0.711807 21 O -0.595774 -0.000756 Electronic spatial extent (au): = 1342.2205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8347 Y= -1.6262 Z= 1.5849 Tot= 2.4193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9337 YY= -58.9813 ZZ= -55.2949 XY= 4.7866 XZ= 1.7365 YZ= -0.4141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1363 YY= -1.9114 ZZ= 1.7751 XY= 4.7866 XZ= 1.7365 YZ= -0.4141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3623 YYY= -1.2189 ZZZ= -10.9320 XYY= 3.0493 XXY= 3.4090 XXZ= 5.1954 XZZ= -3.7496 YZZ= 4.6134 YYZ= 0.4153 XYZ= -3.8750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.1464 YYYY= -386.0294 ZZZZ= -317.6508 XXXY= -1.6779 XXXZ= 11.3202 YYYX= -1.4241 YYYZ= -2.6439 ZZZX= -3.4211 ZZZY= -3.1142 XXYY= -238.7914 XXZZ= -240.5193 YYZZ= -118.0981 XXYZ= -2.2974 YYXZ= -4.1135 ZZXY= 2.9105 N-N= 5.099878335808D+02 E-N=-2.099896369678D+03 KE= 4.590017680333D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00254 2.86091 1.02084 0.95430 2 H(1) -0.00038 -1.67821 -0.59883 -0.55979 3 H(1) -0.00016 -0.72111 -0.25731 -0.24054 4 H(1) -0.00021 -0.95379 -0.34033 -0.31815 5 C(13) -0.00875 -9.83958 -3.51101 -3.28213 6 C(13) 0.00451 5.06713 1.80808 1.69021 7 H(1) 0.00002 0.10487 0.03742 0.03498 8 H(1) -0.00005 -0.24005 -0.08566 -0.08007 9 C(13) -0.00107 -1.19736 -0.42725 -0.39940 10 H(1) 0.00027 1.19131 0.42509 0.39738 11 C(13) 0.00121 1.36589 0.48738 0.45561 12 H(1) -0.00001 -0.06551 -0.02338 -0.02185 13 H(1) -0.00001 -0.04329 -0.01545 -0.01444 14 H(1) -0.00001 -0.03959 -0.01413 -0.01321 15 C(13) -0.00115 -1.28926 -0.46004 -0.43005 16 H(1) -0.00007 -0.32638 -0.11646 -0.10887 17 H(1) -0.00046 -2.05385 -0.73286 -0.68509 18 H(1) -0.00008 -0.36616 -0.13066 -0.12214 19 O(17) 0.03984 -24.15057 -8.61752 -8.05576 20 O(17) 0.03871 -23.46749 -8.37379 -7.82791 21 O(17) -0.00089 0.54090 0.19301 0.18043 22 H(1) -0.00004 -0.17487 -0.06240 -0.05833 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004105 -0.004118 0.008223 2 Atom -0.002737 0.001867 0.000870 3 Atom -0.005153 -0.002288 0.007440 4 Atom 0.002803 -0.000153 -0.002650 5 Atom -0.006185 0.009152 -0.002967 6 Atom 0.003610 -0.004186 0.000576 7 Atom -0.001678 0.003140 -0.001462 8 Atom -0.002685 -0.001137 0.003823 9 Atom 0.004853 0.001728 -0.006582 10 Atom 0.014970 -0.006022 -0.008948 11 Atom 0.003050 -0.001480 -0.001570 12 Atom 0.001130 -0.000161 -0.000970 13 Atom 0.002259 -0.001040 -0.001220 14 Atom 0.001468 -0.001115 -0.000353 15 Atom -0.003619 0.008796 -0.005177 16 Atom -0.003336 0.006496 -0.003160 17 Atom -0.002127 0.004522 -0.002395 18 Atom -0.002996 0.006789 -0.003793 19 Atom 1.573068 -0.795635 -0.777433 20 Atom 2.991109 -1.526134 -1.464975 21 Atom 0.009983 0.000613 -0.010596 22 Atom 0.005681 -0.003725 -0.001956 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001415 -0.015156 -0.002989 2 Atom 0.001271 -0.001652 -0.004312 3 Atom 0.004198 -0.007407 -0.007312 4 Atom 0.006050 -0.003979 -0.003263 5 Atom -0.000697 0.000506 -0.007706 6 Atom -0.007845 0.015389 -0.007449 7 Atom -0.002812 0.001837 -0.002789 8 Atom -0.003509 0.004708 -0.004772 9 Atom -0.008014 0.003092 -0.001347 10 Atom -0.004405 0.003969 0.000110 11 Atom -0.001801 0.001754 -0.000515 12 Atom -0.001528 0.000703 -0.000458 13 Atom -0.000761 0.000474 -0.000098 14 Atom -0.000958 0.001794 -0.000521 15 Atom 0.000265 0.000274 0.000194 16 Atom -0.002246 -0.000602 0.003075 17 Atom 0.000393 -0.000078 -0.000609 18 Atom 0.004036 0.001075 0.003251 19 Atom -0.045603 -0.213256 -0.048372 20 Atom -0.096333 -0.422027 -0.004537 21 Atom -0.015414 -0.000925 0.000409 22 Atom -0.006198 -0.006508 0.003490 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0143 -1.923 -0.686 -0.641 0.8258 0.0500 0.5617 1 C(13) Bbb -0.0046 -0.612 -0.218 -0.204 -0.1202 0.9888 0.0887 Bcc 0.0189 2.534 0.904 0.845 -0.5509 -0.1408 0.8226 Baa -0.0035 -1.860 -0.664 -0.620 0.7857 0.2640 0.5594 2 H(1) Bbb -0.0027 -1.438 -0.513 -0.480 -0.5765 0.6404 0.5075 Bcc 0.0062 3.298 1.177 1.100 0.2243 0.7213 -0.6554 Baa -0.0088 -4.678 -1.669 -1.560 0.9186 -0.2473 0.3082 3 H(1) Bbb -0.0062 -3.304 -1.179 -1.102 0.0652 0.8642 0.4989 Bcc 0.0150 7.982 2.848 2.663 -0.3897 -0.4382 0.8100 Baa -0.0050 -2.648 -0.945 -0.883 -0.3769 0.7957 0.4741 4 H(1) Bbb -0.0047 -2.526 -0.901 -0.842 0.5774 -0.1984 0.7920 Bcc 0.0097 5.174 1.846 1.726 0.7243 0.5723 -0.3846 Baa -0.0068 -0.906 -0.323 -0.302 -0.2728 0.4098 0.8705 5 C(13) Bbb -0.0062 -0.829 -0.296 -0.277 0.9611 0.1577 0.2269 Bcc 0.0129 1.735 0.619 0.579 -0.0443 0.8985 -0.4368 Baa -0.0134 -1.796 -0.641 -0.599 -0.6587 0.0464 0.7510 6 C(13) Bbb -0.0086 -1.159 -0.414 -0.387 0.3154 0.9232 0.2196 Bcc 0.0220 2.955 1.054 0.986 0.6831 -0.3815 0.6227 Baa -0.0034 -1.824 -0.651 -0.608 0.7671 0.0571 -0.6389 7 H(1) Bbb -0.0025 -1.333 -0.476 -0.445 0.4998 0.5712 0.6511 Bcc 0.0059 3.157 1.126 1.053 -0.4022 0.8188 -0.4097 Baa -0.0056 -3.010 -1.074 -1.004 0.8628 0.4669 -0.1938 8 H(1) Bbb -0.0039 -2.071 -0.739 -0.691 -0.2618 0.7407 0.6187 Bcc 0.0095 5.082 1.813 1.695 0.4324 -0.4831 0.7614 Baa -0.0075 -1.002 -0.358 -0.334 -0.3341 -0.1549 0.9297 9 C(13) Bbb -0.0046 -0.611 -0.218 -0.204 0.5489 0.7699 0.3255 Bcc 0.0120 1.613 0.576 0.538 0.7662 -0.6191 0.1722 Baa -0.0098 -5.232 -1.867 -1.745 -0.1973 -0.2572 0.9460 10 H(1) Bbb -0.0066 -3.544 -1.264 -1.182 0.1405 0.9476 0.2869 Bcc 0.0164 8.775 3.131 2.927 0.9702 -0.1895 0.1508 Baa -0.0022 -0.297 -0.106 -0.099 -0.4254 -0.5275 0.7354 11 C(13) Bbb -0.0020 -0.273 -0.097 -0.091 0.0705 0.7908 0.6080 Bcc 0.0043 0.570 0.204 0.190 0.9022 -0.3105 0.2993 Baa -0.0012 -0.632 -0.226 -0.211 -0.4472 -0.2882 0.8468 12 H(1) Bbb -0.0012 -0.624 -0.223 -0.208 0.3829 0.7939 0.4724 Bcc 0.0024 1.257 0.448 0.419 0.8083 -0.5355 0.2446 Baa -0.0013 -0.685 -0.244 -0.228 -0.1431 -0.0506 0.9884 13 H(1) Bbb -0.0012 -0.644 -0.230 -0.215 0.2035 0.9758 0.0794 Bcc 0.0025 1.328 0.474 0.443 0.9686 -0.2125 0.1294 Baa -0.0015 -0.796 -0.284 -0.266 -0.5559 -0.5488 0.6243 14 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 -0.1107 0.7932 0.5988 Bcc 0.0029 1.530 0.546 0.510 0.8238 -0.2638 0.5017 Baa -0.0052 -0.701 -0.250 -0.234 -0.1665 -0.0105 0.9860 15 C(13) Bbb -0.0036 -0.480 -0.171 -0.160 0.9858 -0.0237 0.1663 Bcc 0.0088 1.181 0.422 0.394 0.0216 0.9997 0.0143 Baa -0.0041 -2.170 -0.774 -0.724 -0.1927 -0.3119 0.9304 16 H(1) Bbb -0.0038 -2.032 -0.725 -0.678 0.9600 0.1363 0.2445 Bcc 0.0079 4.202 1.499 1.401 -0.2030 0.9403 0.2731 Baa -0.0025 -1.309 -0.467 -0.437 0.1417 0.0781 0.9868 17 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 0.9881 -0.0707 -0.1363 Bcc 0.0046 2.454 0.876 0.818 0.0591 0.9944 -0.0872 Baa -0.0047 -2.521 -0.899 -0.841 0.1903 -0.3280 0.9253 18 H(1) Bbb -0.0044 -2.358 -0.842 -0.787 0.9262 -0.2523 -0.2800 Bcc 0.0091 4.879 1.741 1.627 0.3253 0.9104 0.2558 Baa -0.8487 61.414 21.914 20.486 0.0753 0.7060 0.7041 19 O(17) Bbb -0.7442 53.852 19.216 17.963 -0.0509 0.7080 -0.7044 Bcc 1.5930 -115.266 -41.130 -38.449 0.9959 -0.0172 -0.0892 Baa -1.5343 111.020 39.615 37.032 0.0577 0.9099 0.4107 20 O(17) Bbb -1.4984 108.426 38.689 36.167 0.0764 -0.4142 0.9070 Bcc 3.0327 -219.446 -78.304 -73.199 0.9954 -0.0209 -0.0934 Baa -0.0110 0.793 0.283 0.265 0.5092 0.6587 0.5539 21 O(17) Bbb -0.0105 0.758 0.271 0.253 -0.3093 -0.4605 0.8320 Bcc 0.0214 -1.551 -0.554 -0.517 0.8031 -0.5950 -0.0308 Baa -0.0068 -3.650 -1.302 -1.218 0.3682 0.9153 -0.1633 22 H(1) Bbb -0.0057 -3.031 -1.082 -1.011 0.4813 -0.0374 0.8758 Bcc 0.0125 6.681 2.384 2.229 0.7955 -0.4011 -0.4543 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924672 -0.000428493 -0.000677477 2 1 0.000352269 0.002635967 -0.002736165 3 1 0.000439634 -0.003019048 -0.002073626 4 1 0.003718881 0.000097719 0.001239487 5 6 0.000089081 0.004911341 -0.002954213 6 6 -0.000258829 -0.000268703 -0.000577850 7 1 -0.000792511 0.003257575 -0.001153535 8 1 0.000143960 -0.001503647 -0.003378663 9 6 -0.000127033 -0.002499035 -0.004357758 10 1 0.000151469 -0.003345581 0.000363712 11 6 -0.000875163 0.000189503 -0.000107536 12 1 -0.001246853 0.003636655 -0.000157369 13 1 -0.003324020 -0.001601267 0.001670000 14 1 -0.000394093 -0.001188764 -0.003791842 15 6 0.000170815 0.000606832 0.001161212 16 1 -0.002303378 0.000964536 0.002371778 17 1 0.000401153 0.003565993 -0.001550581 18 1 0.003142143 0.000107380 0.002317773 19 8 0.001651361 0.011511867 0.013903492 20 8 -0.001121862 -0.019854552 -0.008379996 21 8 -0.008186704 0.007690128 0.001254869 22 1 0.007445009 -0.005466405 0.007614288 ------------------------------------------------------------------- Cartesian Forces: Max 0.019854552 RMS 0.004435761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021517045 RMS 0.003365554 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 0.00230 0.00335 0.00373 0.00401 Eigenvalues --- 0.00429 0.01229 0.03010 0.03864 0.04430 Eigenvalues --- 0.04654 0.04779 0.05468 0.05567 0.05610 Eigenvalues --- 0.05705 0.05763 0.05792 0.05954 0.06915 Eigenvalues --- 0.07154 0.09064 0.12728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16450 Eigenvalues --- 0.16815 0.19946 0.22026 0.25000 0.27932 Eigenvalues --- 0.28153 0.29453 0.29646 0.29848 0.32106 Eigenvalues --- 0.33870 0.33905 0.34022 0.34064 0.34100 Eigenvalues --- 0.34140 0.34172 0.34175 0.34188 0.34284 Eigenvalues --- 0.34403 0.34538 0.40277 0.53277 0.61263 RFO step: Lambda=-3.18778333D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04119994 RMS(Int)= 0.00039329 Iteration 2 RMS(Cart)= 0.00068044 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07094 -0.00376 0.00000 -0.01092 -0.01092 2.06002 R2 2.06655 -0.00362 0.00000 -0.01043 -0.01043 2.05612 R3 2.07041 -0.00387 0.00000 -0.01121 -0.01121 2.05919 R4 2.88676 -0.00693 0.00000 -0.02311 -0.02311 2.86364 R5 2.92288 -0.00784 0.00000 -0.02777 -0.02777 2.89511 R6 2.89067 -0.00690 0.00000 -0.02318 -0.02318 2.86749 R7 2.83950 -0.00997 0.00000 -0.03075 -0.03075 2.80874 R8 2.07551 -0.00353 0.00000 -0.01033 -0.01033 2.06518 R9 2.07293 -0.00368 0.00000 -0.01070 -0.01070 2.06223 R10 2.91805 -0.00733 0.00000 -0.02573 -0.02573 2.89232 R11 2.07490 -0.00335 0.00000 -0.00979 -0.00979 2.06511 R12 2.88268 -0.00635 0.00000 -0.02106 -0.02106 2.86163 R13 2.71178 -0.00911 0.00000 -0.02244 -0.02244 2.68934 R14 2.07222 -0.00380 0.00000 -0.01105 -0.01105 2.06117 R15 2.06854 -0.00403 0.00000 -0.01164 -0.01164 2.05689 R16 2.07161 -0.00396 0.00000 -0.01151 -0.01151 2.06010 R17 2.06431 -0.00337 0.00000 -0.00966 -0.00966 2.05465 R18 2.07036 -0.00385 0.00000 -0.01116 -0.01116 2.05920 R19 2.07013 -0.00387 0.00000 -0.01120 -0.01120 2.05893 R20 2.49955 -0.02152 0.00000 -0.03494 -0.03494 2.46461 R21 1.83396 -0.01194 0.00000 -0.02227 -0.02227 1.81169 A1 1.89304 0.00063 0.00000 0.00328 0.00327 1.89631 A2 1.89099 0.00066 0.00000 0.00421 0.00420 1.89519 A3 1.90850 -0.00066 0.00000 -0.00423 -0.00424 1.90426 A4 1.90136 0.00074 0.00000 0.00493 0.00492 1.90628 A5 1.93195 -0.00071 0.00000 -0.00443 -0.00444 1.92751 A6 1.93702 -0.00060 0.00000 -0.00339 -0.00340 1.93362 A7 1.95084 -0.00011 0.00000 -0.00248 -0.00248 1.94836 A8 1.94546 0.00038 0.00000 0.00229 0.00228 1.94773 A9 1.88228 -0.00007 0.00000 0.00132 0.00131 1.88359 A10 1.97645 -0.00046 0.00000 -0.00415 -0.00415 1.97230 A11 1.90804 0.00006 0.00000 -0.00010 -0.00010 1.90794 A12 1.79154 0.00024 0.00000 0.00389 0.00389 1.79542 A13 1.86411 0.00085 0.00000 0.00286 0.00284 1.86695 A14 1.90370 0.00047 0.00000 0.00068 0.00068 1.90437 A15 2.05229 -0.00247 0.00000 -0.01277 -0.01279 2.03950 A16 1.86479 -0.00015 0.00000 0.00579 0.00578 1.87057 A17 1.90236 0.00050 0.00000 0.00049 0.00047 1.90283 A18 1.86877 0.00096 0.00000 0.00455 0.00454 1.87331 A19 1.89138 0.00019 0.00000 -0.00001 0.00000 1.89139 A20 1.93535 -0.00079 0.00000 -0.00602 -0.00603 1.92932 A21 1.97235 -0.00043 0.00000 -0.00476 -0.00476 1.96759 A22 1.89941 0.00021 0.00000 0.00307 0.00306 1.90247 A23 1.89900 0.00016 0.00000 0.00583 0.00582 1.90482 A24 1.86503 0.00068 0.00000 0.00238 0.00235 1.86737 A25 1.92611 -0.00066 0.00000 -0.00425 -0.00426 1.92186 A26 1.92298 -0.00031 0.00000 -0.00139 -0.00139 1.92159 A27 1.93637 -0.00050 0.00000 -0.00339 -0.00340 1.93297 A28 1.88820 0.00058 0.00000 0.00419 0.00419 1.89240 A29 1.89406 0.00049 0.00000 0.00203 0.00202 1.89608 A30 1.89501 0.00046 0.00000 0.00316 0.00316 1.89816 A31 1.94962 -0.00076 0.00000 -0.00480 -0.00481 1.94481 A32 1.90368 -0.00072 0.00000 -0.00444 -0.00445 1.89923 A33 1.92835 -0.00048 0.00000 -0.00279 -0.00280 1.92555 A34 1.88368 0.00072 0.00000 0.00406 0.00405 1.88773 A35 1.91060 0.00068 0.00000 0.00422 0.00422 1.91481 A36 1.88629 0.00063 0.00000 0.00416 0.00416 1.89044 A37 1.97948 -0.00415 0.00000 -0.01638 -0.01638 1.96310 A38 1.88805 -0.00157 0.00000 -0.00964 -0.00964 1.87841 D1 -1.01129 0.00015 0.00000 0.00174 0.00174 -1.00955 D2 1.22023 -0.00025 0.00000 -0.00399 -0.00400 1.21624 D3 -3.10908 0.00019 0.00000 0.00252 0.00252 -3.10657 D4 1.07324 0.00007 0.00000 0.00039 0.00039 1.07363 D5 -2.97842 -0.00033 0.00000 -0.00535 -0.00535 -2.98376 D6 -1.02455 0.00011 0.00000 0.00116 0.00117 -1.02338 D7 -3.09644 0.00013 0.00000 0.00134 0.00135 -3.09509 D8 -0.86491 -0.00028 0.00000 -0.00439 -0.00439 -0.86930 D9 1.08896 0.00017 0.00000 0.00212 0.00212 1.09108 D10 1.54025 0.00015 0.00000 -0.03086 -0.03086 1.50939 D11 -0.46920 -0.00035 0.00000 -0.03947 -0.03946 -0.50865 D12 -2.59995 -0.00021 0.00000 -0.03676 -0.03676 -2.63672 D13 -0.67459 0.00011 0.00000 -0.02850 -0.02850 -0.70310 D14 -2.68404 -0.00040 0.00000 -0.03710 -0.03710 -2.72114 D15 1.46839 -0.00026 0.00000 -0.03440 -0.03441 1.43398 D16 -2.66029 0.00004 0.00000 -0.03085 -0.03085 -2.69114 D17 1.61344 -0.00047 0.00000 -0.03945 -0.03945 1.57400 D18 -0.51731 -0.00033 0.00000 -0.03675 -0.03675 -0.55407 D19 -3.08979 0.00014 0.00000 0.00011 0.00012 -3.08967 D20 -1.00901 0.00009 0.00000 -0.00069 -0.00069 -1.00970 D21 1.06203 0.00013 0.00000 0.00000 0.00000 1.06204 D22 -0.87211 -0.00007 0.00000 -0.00474 -0.00474 -0.87685 D23 1.20867 -0.00012 0.00000 -0.00555 -0.00554 1.20312 D24 -3.00347 -0.00008 0.00000 -0.00486 -0.00485 -3.00833 D25 1.18282 -0.00008 0.00000 -0.00451 -0.00451 1.17830 D26 -3.01959 -0.00013 0.00000 -0.00531 -0.00532 -3.02491 D27 -0.94855 -0.00009 0.00000 -0.00462 -0.00463 -0.95317 D28 1.03883 -0.00016 0.00000 0.00598 0.00598 1.04481 D29 -1.08570 -0.00002 0.00000 0.00825 0.00825 -1.07745 D30 3.09469 0.00035 0.00000 0.01101 0.01101 3.10570 D31 1.25019 -0.00011 0.00000 -0.02168 -0.02169 1.22850 D32 -2.94933 -0.00020 0.00000 -0.02151 -0.02153 -2.97086 D33 -0.85578 -0.00017 0.00000 -0.02599 -0.02599 -0.88177 D34 -2.90962 -0.00035 0.00000 -0.02671 -0.02671 -2.93633 D35 -0.82595 -0.00044 0.00000 -0.02655 -0.02655 -0.85250 D36 1.26760 -0.00041 0.00000 -0.03102 -0.03101 1.23659 D37 -0.89840 0.00023 0.00000 -0.01730 -0.01729 -0.91569 D38 1.18527 0.00014 0.00000 -0.01713 -0.01713 1.16814 D39 -3.00437 0.00016 0.00000 -0.02160 -0.02159 -3.02595 D40 1.12770 -0.00023 0.00000 -0.00316 -0.00316 1.12454 D41 -3.07141 -0.00014 0.00000 -0.00152 -0.00152 -3.07293 D42 -0.97229 -0.00009 0.00000 -0.00068 -0.00069 -0.97298 D43 -3.07664 -0.00034 0.00000 -0.00487 -0.00488 -3.08152 D44 -0.99256 -0.00024 0.00000 -0.00324 -0.00324 -0.99581 D45 1.10655 -0.00019 0.00000 -0.00240 -0.00241 1.10415 D46 -1.02877 0.00033 0.00000 0.00486 0.00487 -1.02390 D47 1.05530 0.00043 0.00000 0.00650 0.00650 1.06181 D48 -3.12876 0.00048 0.00000 0.00734 0.00734 -3.12142 D49 1.38476 0.00009 0.00000 -0.00963 -0.00963 1.37513 D50 -0.71686 0.00001 0.00000 -0.01060 -0.01059 -0.72745 D51 -2.76500 -0.00069 0.00000 -0.01851 -0.01852 -2.78353 Item Value Threshold Converged? Maximum Force 0.021517 0.000450 NO RMS Force 0.003366 0.000300 NO Maximum Displacement 0.185457 0.001800 NO RMS Displacement 0.041022 0.001200 NO Predicted change in Energy=-1.635100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154400 -0.255866 1.133334 2 1 0 -2.086447 -1.086972 1.835473 3 1 0 -2.096426 0.676517 1.691149 4 1 0 -3.115923 -0.309679 0.623455 5 6 0 -1.013252 -0.350510 0.140771 6 6 0 0.348281 -0.342786 0.843101 7 1 0 0.573944 -1.377528 1.112732 8 1 0 0.267361 0.222278 1.773183 9 6 0 1.527679 0.236903 0.058523 10 1 0 1.389128 1.317830 -0.022903 11 6 0 2.831507 -0.040366 0.777050 12 1 0 3.018037 -1.114363 0.814654 13 1 0 3.657283 0.434002 0.249968 14 1 0 2.799780 0.343642 1.796843 15 6 0 -1.188147 -1.527552 -0.800781 16 1 0 -0.342690 -1.623869 -1.477609 17 1 0 -1.257414 -2.441639 -0.211669 18 1 0 -2.107927 -1.419642 -1.374763 19 8 0 -1.102471 0.819411 -0.771634 20 8 0 -1.016280 1.955063 -0.136150 21 8 0 1.645898 -0.317958 -1.246648 22 1 0 0.996014 0.112264 -1.804928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090116 0.000000 3 H 1.088052 1.769413 0.000000 4 H 1.089679 1.770026 1.775367 0.000000 5 C 1.515374 2.136853 2.152144 2.157748 0.000000 6 C 2.520952 2.732493 2.781143 3.471318 1.532025 7 H 2.949984 2.772085 3.418265 3.872313 2.125715 8 H 2.550088 2.694147 2.408433 3.612681 2.152400 9 C 3.867265 4.239352 3.999108 4.709664 2.609243 10 H 4.045985 4.616953 3.936793 4.833430 2.929433 11 C 5.003263 5.138279 5.063005 5.955505 3.909374 12 H 5.252873 5.205630 5.489374 6.189470 4.157990 13 H 5.918776 6.149603 5.936411 6.824139 4.737222 14 H 5.034238 5.091499 4.908646 6.066235 4.214693 15 C 2.508313 2.819733 3.448566 2.688491 1.517411 16 H 3.459877 3.782256 4.290500 3.719192 2.165698 17 H 2.718680 2.590986 3.748007 2.949024 2.134631 18 H 2.765337 3.227499 3.714005 2.498189 2.153648 19 O 2.427278 3.376316 2.659636 2.697240 1.486323 20 O 2.791973 3.779753 2.477986 3.180339 2.322146 21 O 4.484466 4.901148 4.860516 5.115886 2.999511 22 H 4.323657 4.918562 4.701501 4.794069 2.834969 6 7 8 9 10 6 C 0.000000 7 H 1.092847 0.000000 8 H 1.091283 1.757716 0.000000 9 C 1.530549 2.151128 2.128069 0.000000 10 H 2.142655 3.036304 2.384223 1.092808 0.000000 11 C 2.502445 2.645236 2.763351 1.514307 2.136604 12 H 2.779161 2.476227 3.204935 2.149144 3.044734 13 H 3.450318 3.678720 3.722443 2.147257 2.449517 14 H 2.718575 2.895649 2.535436 2.156708 2.500091 15 C 2.542957 2.605572 3.435943 3.350733 3.917096 16 H 2.739400 2.758762 3.787885 3.052942 3.710654 17 H 2.845344 2.498048 3.655274 3.873543 4.601459 18 H 3.480159 3.658120 4.271705 4.244536 4.642271 19 O 2.462266 3.344808 2.951119 2.818894 2.648978 20 O 2.846238 3.898035 2.880249 3.075987 2.490959 21 O 2.459975 2.799723 3.363272 1.423137 2.058953 22 H 2.763817 3.303083 3.653206 1.941817 2.187131 11 12 13 14 15 11 C 0.000000 12 H 1.090723 0.000000 13 H 1.088461 1.767749 0.000000 14 H 1.090160 1.771471 1.770960 0.000000 15 C 4.567153 4.524637 5.331975 5.113959 0.000000 16 H 4.203152 4.099824 4.818624 4.946539 1.087276 17 H 4.843857 4.592873 5.712851 5.315330 1.089682 18 H 5.561538 5.582317 6.270039 6.103593 1.089540 19 O 4.314373 4.820205 4.883387 4.695849 2.348708 20 O 4.429575 5.157627 4.930000 4.571154 3.549631 21 O 2.361795 2.601152 2.617436 3.321445 3.113474 22 H 3.171583 3.529221 3.377642 4.034831 2.909959 16 17 18 19 20 16 H 0.000000 17 H 1.762973 0.000000 18 H 1.779986 1.766534 0.000000 19 O 2.654296 3.312404 2.527462 0.000000 20 O 3.880977 4.403957 3.756925 1.304213 0.000000 21 O 2.390235 3.743050 3.914246 3.012106 3.672468 22 H 2.216623 3.760163 3.488012 2.443643 3.198445 21 22 21 O 0.000000 22 H 0.958706 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 6 0 -2.157990 -0.107858 1.140587 2 1 0 -2.085137 -0.825911 1.957560 3 1 0 -2.112796 0.896983 1.555448 4 1 0 -3.116127 -0.246755 0.640506 5 6 0 -1.010565 -0.334650 0.177083 6 6 0 0.346996 -0.208587 0.875823 7 1 0 0.582018 -1.189872 1.295537 8 1 0 0.255138 0.486122 1.712387 9 6 0 1.524484 0.262586 0.019027 10 1 0 1.375067 1.318188 -0.220990 11 6 0 2.827240 0.108506 0.775474 12 1 0 3.024798 -0.946148 0.971310 13 1 0 3.650842 0.509418 0.187515 14 1 0 2.785983 0.637874 1.727586 15 6 0 -1.168035 -1.639189 -0.581809 16 1 0 -0.317970 -1.824519 -1.233892 17 1 0 -1.230913 -2.457462 0.135047 18 1 0 -2.085779 -1.627088 -1.168918 19 8 0 -1.107094 0.687371 -0.897771 20 8 0 -1.036233 1.904991 -0.435869 21 8 0 1.655559 -0.476754 -1.189904 22 1 0 1.004234 -0.140545 -1.807849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3079793 1.1347181 1.0705963 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 515.1777386273 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 = 515.1626463327 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997474 0.070926 0.001344 -0.003550 Ang= 8.15 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) = -462.049224799 A.U. after 16 cycles NFock= 16 Conv=0.39D-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 6 -0.000657145 -0.000554341 0.000562780 2 1 -0.000148890 0.000105218 0.000012816 3 1 -0.000131643 -0.000197071 0.000113321 4 1 -0.000173786 -0.000026322 0.000195219 5 6 -0.000354477 0.001710006 -0.002937715 6 6 -0.000095868 0.000069877 0.000789100 7 1 -0.000071444 0.000108281 0.000150188 8 1 0.000131808 -0.000060047 -0.000042773 9 6 0.000943997 -0.002072985 -0.000847867 10 1 0.000245395 0.000253518 -0.000005180 11 6 0.000581387 0.000724458 0.000471530 12 1 0.000014877 -0.000002523 0.000014489 13 1 0.000265292 -0.000111283 0.000183984 14 1 0.000177830 -0.000050611 -0.000050963 15 6 -0.000531947 -0.001355803 -0.000047758 16 1 -0.000877637 -0.000903387 0.000319877 17 1 0.000064848 -0.000141208 -0.000420736 18 1 -0.000112556 -0.000183681 -0.000011892 19 8 0.000498950 0.003039832 0.005438350 20 8 -0.000345621 -0.002349869 -0.003532774 21 8 -0.000364000 0.002244437 0.000377307 22 1 0.000940632 -0.000246497 -0.000731302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438350 RMS 0.001160698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004771720 RMS 0.001044668 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-03 DEPred=-1.64D-03 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8225D-01 Trust test= 8.63D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00253 0.00334 0.00374 0.00401 Eigenvalues --- 0.00429 0.01239 0.03084 0.03862 0.04498 Eigenvalues --- 0.04712 0.04836 0.05510 0.05606 0.05645 Eigenvalues --- 0.05732 0.05808 0.05834 0.05944 0.06885 Eigenvalues --- 0.07129 0.08930 0.12647 0.15873 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.16238 0.16472 Eigenvalues --- 0.16793 0.19753 0.21849 0.24853 0.28035 Eigenvalues --- 0.28624 0.29481 0.29759 0.30794 0.33041 Eigenvalues --- 0.33875 0.33930 0.34034 0.34078 0.34117 Eigenvalues --- 0.34149 0.34170 0.34182 0.34264 0.34372 Eigenvalues --- 0.34429 0.36838 0.40110 0.51911 0.57102 RFO step: Lambda=-6.93031563D-04 EMin= 2.29471145D-03 Quartic linear search produced a step of -0.11587. Iteration 1 RMS(Cart)= 0.06518987 RMS(Int)= 0.00120826 Iteration 2 RMS(Cart)= 0.00194428 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 -0.00008 0.00127 -0.00429 -0.00303 2.05699 R2 2.05612 -0.00012 0.00121 -0.00420 -0.00299 2.05313 R3 2.05919 0.00006 0.00130 -0.00402 -0.00272 2.05647 R4 2.86364 0.00137 0.00268 -0.00454 -0.00186 2.86178 R5 2.89511 0.00261 0.00322 -0.00211 0.00110 2.89621 R6 2.86749 0.00227 0.00269 -0.00183 0.00086 2.86835 R7 2.80874 -0.00064 0.00356 -0.01325 -0.00969 2.79906 R8 2.06518 -0.00008 0.00120 -0.00407 -0.00287 2.06231 R9 2.06223 -0.00008 0.00124 -0.00420 -0.00296 2.05927 R10 2.89232 0.00274 0.00298 -0.00100 0.00198 2.89430 R11 2.06511 0.00022 0.00113 -0.00308 -0.00195 2.06316 R12 2.86163 0.00109 0.00244 -0.00465 -0.00221 2.85942 R13 2.68934 -0.00041 0.00260 -0.00927 -0.00667 2.68267 R14 2.06117 0.00001 0.00128 -0.00411 -0.00283 2.05833 R15 2.05689 0.00006 0.00135 -0.00419 -0.00284 2.05406 R16 2.06010 -0.00007 0.00133 -0.00448 -0.00315 2.05695 R17 2.05465 -0.00080 0.00112 -0.00567 -0.00455 2.05011 R18 2.05920 -0.00011 0.00129 -0.00446 -0.00317 2.05603 R19 2.05893 0.00008 0.00130 -0.00397 -0.00267 2.05626 R20 2.46461 -0.00379 0.00405 -0.01850 -0.01445 2.45016 R21 1.81169 -0.00032 0.00258 -0.00883 -0.00625 1.80544 A1 1.89631 -0.00021 -0.00038 -0.00026 -0.00064 1.89566 A2 1.89519 -0.00023 -0.00049 0.00012 -0.00036 1.89483 A3 1.90426 0.00011 0.00049 -0.00125 -0.00076 1.90350 A4 1.90628 -0.00021 -0.00057 0.00120 0.00063 1.90691 A5 1.92751 0.00023 0.00051 -0.00031 0.00020 1.92771 A6 1.93362 0.00029 0.00039 0.00050 0.00089 1.93451 A7 1.94836 -0.00028 0.00029 -0.00711 -0.00683 1.94153 A8 1.94773 -0.00145 -0.00026 -0.01156 -0.01183 1.93591 A9 1.88359 0.00040 -0.00015 0.00230 0.00220 1.88579 A10 1.97230 0.00119 0.00048 0.00445 0.00482 1.97712 A11 1.90794 -0.00027 0.00001 0.00385 0.00382 1.91176 A12 1.79542 0.00047 -0.00045 0.00985 0.00938 1.80480 A13 1.86695 -0.00148 -0.00033 -0.00012 -0.00056 1.86639 A14 1.90437 -0.00117 -0.00008 -0.00687 -0.00689 1.89748 A15 2.03950 0.00455 0.00148 0.01535 0.01680 2.05630 A16 1.87057 0.00059 -0.00067 -0.00227 -0.00294 1.86763 A17 1.90283 -0.00081 -0.00005 0.00321 0.00307 1.90590 A18 1.87331 -0.00190 -0.00053 -0.01046 -0.01093 1.86237 A19 1.89139 -0.00015 0.00000 -0.00293 -0.00296 1.88843 A20 1.92932 -0.00090 0.00070 -0.00380 -0.00315 1.92617 A21 1.96759 0.00204 0.00055 0.01433 0.01488 1.98247 A22 1.90247 0.00008 -0.00035 -0.00628 -0.00665 1.89582 A23 1.90482 -0.00069 -0.00067 -0.00393 -0.00460 1.90022 A24 1.86737 -0.00043 -0.00027 0.00202 0.00173 1.86910 A25 1.92186 -0.00010 0.00049 -0.00237 -0.00188 1.91998 A26 1.92159 0.00045 0.00016 0.00217 0.00234 1.92393 A27 1.93297 0.00017 0.00039 -0.00030 0.00009 1.93306 A28 1.89240 -0.00019 -0.00049 0.00052 0.00003 1.89243 A29 1.89608 -0.00009 -0.00023 -0.00010 -0.00033 1.89575 A30 1.89816 -0.00027 -0.00037 0.00010 -0.00027 1.89789 A31 1.94481 0.00132 0.00056 0.00618 0.00673 1.95154 A32 1.89923 0.00030 0.00052 -0.00087 -0.00036 1.89887 A33 1.92555 -0.00009 0.00032 -0.00141 -0.00109 1.92446 A34 1.88773 -0.00083 -0.00047 -0.00336 -0.00382 1.88391 A35 1.91481 -0.00046 -0.00049 0.00059 0.00009 1.91491 A36 1.89044 -0.00028 -0.00048 -0.00139 -0.00187 1.88857 A37 1.96310 0.00477 0.00190 0.01078 0.01267 1.97577 A38 1.87841 0.00179 0.00112 0.00627 0.00739 1.88580 D1 -1.00955 -0.00016 -0.00020 0.00098 0.00074 -1.00881 D2 1.21624 0.00005 0.00046 -0.00806 -0.00756 1.20867 D3 -3.10657 0.00009 -0.00029 -0.00097 -0.00125 -3.10782 D4 1.07363 -0.00021 -0.00005 -0.00031 -0.00040 1.07324 D5 -2.98376 0.00000 0.00062 -0.00935 -0.00870 -2.99246 D6 -1.02338 0.00004 -0.00014 -0.00226 -0.00239 -1.02577 D7 -3.09509 -0.00013 -0.00016 0.00132 0.00113 -3.09396 D8 -0.86930 0.00008 0.00051 -0.00772 -0.00718 -0.87648 D9 1.09108 0.00012 -0.00025 -0.00063 -0.00087 1.09021 D10 1.50939 -0.00064 0.00358 0.06371 0.06727 1.57666 D11 -0.50865 0.00005 0.00457 0.06990 0.07445 -0.43420 D12 -2.63672 0.00024 0.00426 0.07833 0.08259 -2.55413 D13 -0.70310 0.00060 0.00330 0.08166 0.08497 -0.61813 D14 -2.72114 0.00128 0.00430 0.08785 0.09215 -2.62899 D15 1.43398 0.00147 0.00399 0.09627 0.10029 1.53427 D16 -2.69114 -0.00049 0.00357 0.06464 0.06820 -2.62294 D17 1.57400 0.00020 0.00457 0.07083 0.07539 1.64938 D18 -0.55407 0.00039 0.00426 0.07925 0.08352 -0.47054 D19 -3.08967 0.00035 -0.00001 0.01017 0.01016 -3.07952 D20 -1.00970 0.00032 0.00008 0.00924 0.00931 -1.00039 D21 1.06204 0.00010 0.00000 0.00618 0.00617 1.06821 D22 -0.87685 -0.00027 0.00055 -0.00541 -0.00488 -0.88173 D23 1.20312 -0.00030 0.00064 -0.00635 -0.00573 1.19739 D24 -3.00833 -0.00052 0.00056 -0.00940 -0.00886 -3.01719 D25 1.17830 0.00027 0.00052 0.00722 0.00777 1.18608 D26 -3.02491 0.00023 0.00062 0.00628 0.00693 -3.01798 D27 -0.95317 0.00002 0.00054 0.00323 0.00379 -0.94938 D28 1.04481 0.00039 -0.00069 0.02021 0.01950 1.06432 D29 -1.07745 0.00065 -0.00096 0.02515 0.02419 -1.05325 D30 3.10570 -0.00085 -0.00128 0.01287 0.01160 3.11730 D31 1.22850 0.00017 0.00251 -0.00012 0.00236 1.23085 D32 -2.97086 -0.00035 0.00249 -0.01185 -0.00939 -2.98024 D33 -0.88177 -0.00016 0.00301 -0.00231 0.00068 -0.88109 D34 -2.93633 0.00081 0.00310 0.01324 0.01636 -2.91998 D35 -0.85250 0.00028 0.00308 0.00152 0.00461 -0.84789 D36 1.23659 0.00047 0.00359 0.01106 0.01467 1.25126 D37 -0.91569 0.00007 0.00200 0.00664 0.00866 -0.90703 D38 1.16814 -0.00046 0.00198 -0.00508 -0.00309 1.16506 D39 -3.02595 -0.00026 0.00250 0.00446 0.00697 -3.01898 D40 1.12454 0.00075 0.00037 0.00565 0.00600 1.13054 D41 -3.07293 0.00075 0.00018 0.00617 0.00633 -3.06661 D42 -0.97298 0.00081 0.00008 0.00751 0.00758 -0.96540 D43 -3.08152 0.00008 0.00057 -0.00412 -0.00354 -3.08506 D44 -0.99581 0.00007 0.00038 -0.00360 -0.00322 -0.99903 D45 1.10415 0.00014 0.00028 -0.00226 -0.00197 1.10218 D46 -1.02390 -0.00093 -0.00056 -0.01096 -0.01152 -1.03542 D47 1.06181 -0.00094 -0.00075 -0.01044 -0.01119 1.05062 D48 -3.12142 -0.00087 -0.00085 -0.00910 -0.00994 -3.13137 D49 1.37513 0.00063 0.00112 0.01816 0.01925 1.39438 D50 -0.72745 -0.00002 0.00123 0.01528 0.01651 -0.71094 D51 -2.78353 0.00048 0.00215 0.02366 0.02583 -2.75769 Item Value Threshold Converged? Maximum Force 0.004772 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.276375 0.001800 NO RMS Displacement 0.065236 0.001200 NO Predicted change in Energy=-4.177979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137566 -0.232927 1.129689 2 1 0 -2.073960 -1.048883 1.847348 3 1 0 -2.052746 0.708082 1.666083 4 1 0 -3.106951 -0.279303 0.637345 5 6 0 -1.014806 -0.371117 0.122867 6 6 0 0.353240 -0.374666 0.813756 7 1 0 0.591959 -1.415049 1.040941 8 1 0 0.265363 0.147486 1.766183 9 6 0 1.531252 0.261554 0.069911 10 1 0 1.379049 1.342511 0.051333 11 6 0 2.829064 -0.031344 0.790663 12 1 0 3.032262 -1.101289 0.772333 13 1 0 3.653647 0.483384 0.304250 14 1 0 2.776384 0.294656 1.827854 15 6 0 -1.236766 -1.574946 -0.774596 16 1 0 -0.409993 -1.723959 -1.461026 17 1 0 -1.321257 -2.464337 -0.153630 18 1 0 -2.162931 -1.461956 -1.334481 19 8 0 -1.094103 0.774237 -0.812986 20 8 0 -0.955668 1.922801 -0.227560 21 8 0 1.679826 -0.204269 -1.262838 22 1 0 1.048232 0.258515 -1.810290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088515 0.000000 3 H 1.086468 1.766418 0.000000 4 H 1.088237 1.767323 1.773297 0.000000 5 C 1.514390 2.134246 2.150234 2.156430 0.000000 6 C 2.514760 2.722899 2.772648 3.465998 1.532609 7 H 2.975835 2.809180 3.448616 3.890340 2.124699 8 H 2.514738 2.628748 2.387031 3.581749 2.146688 9 C 3.850697 4.227775 3.948695 4.703981 2.624021 10 H 4.001430 4.568118 3.845405 4.806026 2.944857 11 C 4.982267 5.117774 5.014497 5.943169 3.916214 12 H 5.254415 5.218420 5.470824 6.195468 4.163378 13 H 5.893437 6.126539 5.870946 6.811632 4.749476 14 H 4.991261 5.033022 4.849493 6.029956 4.209912 15 C 2.497750 2.802183 3.440197 2.677660 1.517864 16 H 3.452461 3.764287 4.288622 3.709956 2.169032 17 H 2.700455 2.563979 3.729702 2.930652 2.133526 18 H 2.753776 3.209763 3.704671 2.485545 2.152204 19 O 2.424290 3.370648 2.658789 2.695360 1.481198 20 O 2.808233 3.792984 2.502999 3.197709 2.321284 21 O 4.505273 4.947478 4.831465 5.150685 3.034643 22 H 4.362832 4.983542 4.680101 4.852392 2.896491 6 7 8 9 10 6 C 0.000000 7 H 1.091328 0.000000 8 H 1.089717 1.753328 0.000000 9 C 1.531599 2.153177 2.119629 0.000000 10 H 2.140624 3.033640 2.368353 1.091777 0.000000 11 C 2.499621 2.642331 2.748851 1.513138 2.129936 12 H 2.776122 2.475010 3.194199 2.145640 3.037287 13 H 3.447975 3.677050 3.705476 2.146785 2.444558 14 H 2.710722 2.883407 2.516086 2.154487 2.491299 15 C 2.547873 2.581855 3.417415 3.427514 4.004522 16 H 2.752772 2.712779 3.791213 3.170878 3.858904 17 H 2.847192 2.487649 3.608970 3.951868 4.671804 18 H 3.482562 3.637890 4.254530 4.311588 4.725583 19 O 2.461925 3.327586 2.982127 2.816885 2.680758 20 O 2.841819 3.891721 2.935587 3.005495 2.421864 21 O 2.470042 2.820787 3.361459 1.419608 2.051838 22 H 2.787391 3.337442 3.662837 1.941256 2.179478 11 12 13 14 15 11 C 0.000000 12 H 1.089223 0.000000 13 H 1.086959 1.765336 0.000000 14 H 1.088493 1.768690 1.768214 0.000000 15 C 4.622089 4.565297 5.414496 5.135517 0.000000 16 H 4.292614 4.150269 4.949923 5.004452 1.084871 17 H 4.902683 4.654936 5.800723 5.322498 1.088005 18 H 5.610962 5.617719 6.348414 6.122326 1.088126 19 O 4.314150 4.801846 4.886097 4.710064 2.353824 20 O 4.379459 5.103773 4.858038 4.561118 3.551408 21 O 2.359558 2.603007 2.612394 3.317189 3.259393 22 H 3.165491 3.529218 3.363039 4.027891 3.107323 16 17 18 19 20 16 H 0.000000 17 H 1.757227 0.000000 18 H 1.776922 1.762836 0.000000 19 O 2.670009 3.312810 2.532767 0.000000 20 O 3.888195 4.402965 3.760231 1.296568 0.000000 21 O 2.591540 3.917237 4.043969 2.975655 3.541477 22 H 2.485681 3.971514 3.673960 2.418715 3.048032 21 22 21 O 0.000000 22 H 0.955397 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 6 0 -2.147318 -0.259300 1.125383 2 1 0 -2.100471 -1.124732 1.783939 3 1 0 -2.039299 0.639671 1.725879 4 1 0 -3.118923 -0.248995 0.635345 5 6 0 -1.030934 -0.352211 0.106349 6 6 0 0.338644 -0.435289 0.789169 7 1 0 0.553978 -1.494192 0.941980 8 1 0 0.265555 0.020771 1.776160 9 6 0 1.528863 0.224440 0.086367 10 1 0 1.401555 1.307231 0.144100 11 6 0 2.821644 -0.147693 0.779059 12 1 0 3.000082 -1.218080 0.685050 13 1 0 3.656470 0.380904 0.326143 14 1 0 2.779467 0.106012 1.836732 15 6 0 -1.283149 -1.484886 -0.872092 16 1 0 -0.462002 -1.604277 -1.570954 17 1 0 -1.386328 -2.413411 -0.314463 18 1 0 -2.208067 -1.311903 -1.418555 19 8 0 -1.086505 0.857359 -0.746763 20 8 0 -0.919962 1.958667 -0.083082 21 8 0 1.662839 -0.150202 -1.276343 22 1 0 1.040507 0.364043 -1.787264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3056229 1.1339674 1.0715882 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 515.2246599238 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 = 515.2095995310 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994413 -0.104516 -0.001510 0.014760 Ang= -12.12 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) = -462.048984089 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0058 = 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 6 -0.000975467 0.000251298 0.000428914 2 1 -0.000076843 -0.000604943 0.000728491 3 1 -0.000146574 0.000962713 0.000656281 4 1 -0.001075541 0.000022804 -0.000215399 5 6 -0.000033866 0.000710246 -0.001278398 6 6 0.000633137 -0.000050135 0.000447104 7 1 0.000546932 -0.000765826 0.000157669 8 1 0.000384371 0.000234570 0.001046537 9 6 0.000684226 0.000275953 -0.000751186 10 1 -0.000254207 0.000909771 0.000254065 11 6 0.000321068 -0.000171944 0.000597978 12 1 0.000471349 -0.001050723 0.000086382 13 1 0.000801345 0.000411062 -0.000429015 14 1 0.000162687 0.000237506 0.001020263 15 6 0.000585508 0.000350741 0.000235545 16 1 0.001651760 0.000517573 -0.001543397 17 1 -0.000129885 -0.000816074 0.000564428 18 1 -0.000609269 -0.000064432 -0.000855812 19 8 -0.000473404 -0.002495056 -0.001578741 20 8 -0.000615337 0.003066713 0.001355760 21 8 0.000325829 -0.002466814 0.001203978 22 1 -0.002177817 0.000534997 -0.002131448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066713 RMS 0.000964750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263128 RMS 0.001070422 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.41D-04 DEPred=-4.18D-04 R=-5.76D-01 Trust test=-5.76D-01 RLast= 2.57D-01 DXMaxT set to 2.41D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64681. Iteration 1 RMS(Cart)= 0.04210680 RMS(Int)= 0.00050454 Iteration 2 RMS(Cart)= 0.00081642 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00093 0.00196 0.00000 0.00196 2.05895 R2 2.05313 0.00114 0.00194 0.00000 0.00194 2.05506 R3 2.05647 0.00105 0.00176 0.00000 0.00176 2.05823 R4 2.86178 0.00281 0.00120 0.00000 0.00120 2.86298 R5 2.89621 0.00237 -0.00071 0.00000 -0.00071 2.89550 R6 2.86835 0.00074 -0.00055 0.00000 -0.00055 2.86779 R7 2.79906 0.00064 0.00627 0.00000 0.00627 2.80532 R8 2.06231 0.00088 0.00186 0.00000 0.00186 2.06417 R9 2.05927 0.00100 0.00191 0.00000 0.00191 2.06118 R10 2.89430 -0.00022 -0.00128 0.00000 -0.00128 2.89302 R11 2.06316 0.00093 0.00126 0.00000 0.00126 2.06442 R12 2.85942 0.00222 0.00143 0.00000 0.00143 2.86085 R13 2.68267 0.00131 0.00431 0.00000 0.00431 2.68698 R14 2.05833 0.00112 0.00183 0.00000 0.00183 2.06017 R15 2.05406 0.00100 0.00183 0.00000 0.00183 2.05589 R16 2.05695 0.00104 0.00204 0.00000 0.00204 2.05899 R17 2.05011 0.00217 0.00294 0.00000 0.00294 2.05305 R18 2.05603 0.00100 0.00205 0.00000 0.00205 2.05808 R19 2.05626 0.00095 0.00173 0.00000 0.00173 2.05799 R20 2.45016 0.00326 0.00934 0.00000 0.00934 2.45950 R21 1.80544 0.00292 0.00404 0.00000 0.00404 1.80948 A1 1.89566 -0.00022 0.00042 0.00000 0.00042 1.89608 A2 1.89483 -0.00023 0.00024 0.00000 0.00024 1.89506 A3 1.90350 0.00017 0.00049 0.00000 0.00049 1.90400 A4 1.90691 -0.00031 -0.00041 0.00000 -0.00041 1.90650 A5 1.92771 0.00024 -0.00013 0.00000 -0.00013 1.92758 A6 1.93451 0.00034 -0.00058 0.00000 -0.00058 1.93393 A7 1.94153 0.00070 0.00442 0.00000 0.00442 1.94595 A8 1.93591 0.00177 0.00765 0.00000 0.00765 1.94356 A9 1.88579 -0.00115 -0.00142 0.00000 -0.00143 1.88435 A10 1.97712 -0.00234 -0.00312 0.00000 -0.00309 1.97402 A11 1.91176 0.00132 -0.00247 0.00000 -0.00246 1.90930 A12 1.80480 -0.00035 -0.00607 0.00000 -0.00606 1.79874 A13 1.86639 0.00122 0.00036 0.00000 0.00039 1.86678 A14 1.89748 0.00092 0.00446 0.00000 0.00444 1.90193 A15 2.05630 -0.00267 -0.01087 0.00000 -0.01086 2.04544 A16 1.86763 -0.00049 0.00190 0.00000 0.00190 1.86953 A17 1.90590 -0.00046 -0.00198 0.00000 -0.00196 1.90393 A18 1.86237 0.00160 0.00707 0.00000 0.00706 1.86943 A19 1.88843 0.00028 0.00191 0.00000 0.00192 1.89035 A20 1.92617 0.00123 0.00203 0.00000 0.00205 1.92822 A21 1.98247 -0.00280 -0.00962 0.00000 -0.00962 1.97285 A22 1.89582 -0.00055 0.00430 0.00000 0.00431 1.90012 A23 1.90022 0.00093 0.00297 0.00000 0.00297 1.90319 A24 1.86910 0.00098 -0.00112 0.00000 -0.00111 1.86799 A25 1.91998 0.00035 0.00121 0.00000 0.00121 1.92120 A26 1.92393 -0.00004 -0.00151 0.00000 -0.00151 1.92242 A27 1.93306 0.00027 -0.00006 0.00000 -0.00006 1.93301 A28 1.89243 -0.00020 -0.00002 0.00000 -0.00002 1.89241 A29 1.89575 -0.00026 0.00021 0.00000 0.00021 1.89596 A30 1.89789 -0.00013 0.00018 0.00000 0.00018 1.89807 A31 1.95154 -0.00102 -0.00435 0.00000 -0.00435 1.94718 A32 1.89887 0.00021 0.00023 0.00000 0.00023 1.89910 A33 1.92446 0.00058 0.00070 0.00000 0.00070 1.92517 A34 1.88391 0.00047 0.00247 0.00000 0.00247 1.88638 A35 1.91491 -0.00010 -0.00006 0.00000 -0.00006 1.91485 A36 1.88857 -0.00012 0.00121 0.00000 0.00121 1.88978 A37 1.97577 0.00070 -0.00820 0.00000 -0.00820 1.96758 A38 1.88580 0.00131 -0.00478 0.00000 -0.00478 1.88102 D1 -1.00881 0.00086 -0.00048 0.00000 -0.00047 -1.00928 D2 1.20867 -0.00032 0.00489 0.00000 0.00488 1.21356 D3 -3.10782 -0.00045 0.00081 0.00000 0.00081 -3.10701 D4 1.07324 0.00084 0.00026 0.00000 0.00026 1.07350 D5 -2.99246 -0.00034 0.00563 0.00000 0.00562 -2.98684 D6 -1.02577 -0.00047 0.00155 0.00000 0.00155 -1.02423 D7 -3.09396 0.00083 -0.00073 0.00000 -0.00072 -3.09469 D8 -0.87648 -0.00035 0.00464 0.00000 0.00463 -0.87185 D9 1.09021 -0.00048 0.00056 0.00000 0.00056 1.09077 D10 1.57666 0.00028 -0.04351 0.00000 -0.04350 1.53315 D11 -0.43420 -0.00024 -0.04816 0.00000 -0.04815 -0.48236 D12 -2.55413 -0.00122 -0.05342 0.00000 -0.05342 -2.60755 D13 -0.61813 -0.00082 -0.05496 0.00000 -0.05496 -0.67309 D14 -2.62899 -0.00134 -0.05961 0.00000 -0.05961 -2.68860 D15 1.53427 -0.00232 -0.06487 0.00000 -0.06488 1.46939 D16 -2.62294 0.00015 -0.04411 0.00000 -0.04411 -2.66705 D17 1.64938 -0.00037 -0.04876 0.00000 -0.04876 1.60063 D18 -0.47054 -0.00135 -0.05402 0.00000 -0.05403 -0.52457 D19 -3.07952 -0.00065 -0.00657 0.00000 -0.00657 -3.08608 D20 -1.00039 -0.00055 -0.00602 0.00000 -0.00602 -1.00641 D21 1.06821 -0.00022 -0.00399 0.00000 -0.00399 1.06422 D22 -0.88173 -0.00011 0.00316 0.00000 0.00316 -0.87857 D23 1.19739 -0.00001 0.00370 0.00000 0.00371 1.20110 D24 -3.01719 0.00031 0.00573 0.00000 0.00574 -3.01145 D25 1.18608 0.00008 -0.00503 0.00000 -0.00503 1.18104 D26 -3.01798 0.00018 -0.00448 0.00000 -0.00449 -3.02247 D27 -0.94938 0.00050 -0.00245 0.00000 -0.00246 -0.95184 D28 1.06432 -0.00084 -0.01262 0.00000 -0.01261 1.05170 D29 -1.05325 -0.00179 -0.01565 0.00000 -0.01565 -1.06890 D30 3.11730 0.00050 -0.00750 0.00000 -0.00750 3.10980 D31 1.23085 0.00008 -0.00152 0.00000 -0.00152 1.22934 D32 -2.98024 0.00029 0.00607 0.00000 0.00608 -2.97416 D33 -0.88109 0.00052 -0.00044 0.00000 -0.00043 -0.88152 D34 -2.91998 -0.00065 -0.01058 0.00000 -0.01058 -2.93056 D35 -0.84789 -0.00044 -0.00298 0.00000 -0.00299 -0.85088 D36 1.25126 -0.00020 -0.00949 0.00000 -0.00950 1.24176 D37 -0.90703 -0.00060 -0.00560 0.00000 -0.00560 -0.91264 D38 1.16506 -0.00039 0.00200 0.00000 0.00199 1.16705 D39 -3.01898 -0.00016 -0.00451 0.00000 -0.00451 -3.02350 D40 1.13054 -0.00088 -0.00388 0.00000 -0.00388 1.12666 D41 -3.06661 -0.00093 -0.00409 0.00000 -0.00409 -3.07070 D42 -0.96540 -0.00096 -0.00490 0.00000 -0.00490 -0.97030 D43 -3.08506 -0.00016 0.00229 0.00000 0.00229 -3.08277 D44 -0.99903 -0.00021 0.00208 0.00000 0.00208 -0.99695 D45 1.10218 -0.00024 0.00127 0.00000 0.00127 1.10345 D46 -1.03542 0.00117 0.00745 0.00000 0.00745 -1.02797 D47 1.05062 0.00112 0.00724 0.00000 0.00724 1.05785 D48 -3.13137 0.00109 0.00643 0.00000 0.00643 -3.12494 D49 1.39438 -0.00084 -0.01245 0.00000 -0.01244 1.38194 D50 -0.71094 -0.00001 -0.01068 0.00000 -0.01068 -0.72162 D51 -2.75769 -0.00038 -0.01671 0.00000 -0.01672 -2.77441 Item Value Threshold Converged? Maximum Force 0.003263 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.179164 0.001800 NO RMS Displacement 0.042166 0.001200 NO Predicted change in Energy=-7.459881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148679 -0.247695 1.132243 2 1 0 -2.082472 -1.073526 1.839872 3 1 0 -2.081143 0.687821 1.682597 4 1 0 -3.112992 -0.298819 0.628480 5 6 0 -1.013835 -0.357816 0.134593 6 6 0 0.349978 -0.354252 0.832972 7 1 0 0.580233 -1.391207 1.087627 8 1 0 0.266513 0.195765 1.771165 9 6 0 1.529023 0.245690 0.062493 10 1 0 1.385679 1.327069 0.003273 11 6 0 2.830708 -0.036977 0.781931 12 1 0 3.023124 -1.109908 0.799729 13 1 0 3.656183 0.451973 0.268986 14 1 0 2.791445 0.326685 1.808270 15 6 0 -1.205434 -1.544562 -0.791661 16 1 0 -0.366334 -1.659602 -1.472101 17 1 0 -1.280385 -2.450122 -0.191277 18 1 0 -2.127458 -1.434793 -1.360723 19 8 0 -1.099250 0.803559 -0.786109 20 8 0 -0.994378 1.944154 -0.168064 21 8 0 1.658187 -0.277962 -1.253135 22 1 0 1.014818 0.163705 -1.808009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089550 0.000000 3 H 1.087492 1.768355 0.000000 4 H 1.089170 1.769071 1.774636 0.000000 5 C 1.515026 2.135932 2.151469 2.157283 0.000000 6 C 2.518771 2.729106 2.778152 3.469446 1.532231 7 H 2.959151 2.785102 3.429179 3.878665 2.125376 8 H 2.537327 2.670871 2.400302 3.601583 2.150375 9 C 3.861773 4.235836 3.981647 4.707987 2.614488 10 H 4.030650 4.600437 3.904820 4.824151 2.934918 11 C 4.996141 5.131571 5.046069 5.951444 3.911841 12 H 5.253715 5.210598 5.483140 6.191859 4.159938 13 H 5.910260 6.142230 5.913614 6.820165 4.741612 14 H 5.019139 5.071160 4.887569 6.053556 4.213062 15 C 2.504592 2.813545 3.445628 2.684670 1.517571 16 H 3.457289 3.775948 4.289882 3.715953 2.166880 17 H 2.712255 2.581459 3.741564 2.942543 2.134241 18 H 2.761256 3.221234 3.710719 2.493721 2.153139 19 O 2.426213 3.374308 2.659327 2.696564 1.484513 20 O 2.797750 3.784461 2.486840 3.186524 2.321862 21 O 4.492569 4.918552 4.851169 5.128846 3.011954 22 H 4.338439 4.942772 4.695104 4.815520 2.856767 6 7 8 9 10 6 C 0.000000 7 H 1.092311 0.000000 8 H 1.090730 1.756167 0.000000 9 C 1.530920 2.151868 2.125085 0.000000 10 H 2.141942 3.035389 2.378618 1.092444 0.000000 11 C 2.501458 2.644244 2.758233 1.513894 2.134254 12 H 2.778098 2.475829 3.201152 2.147906 3.042109 13 H 3.449502 3.678172 3.716456 2.147091 2.447772 14 H 2.715813 2.891356 2.528596 2.155924 2.496991 15 C 2.544716 2.596892 3.429788 3.378142 3.948677 16 H 2.744159 2.742305 3.789678 3.094753 3.763838 17 H 2.846022 2.493752 3.639339 3.901868 4.627409 18 H 3.481029 3.650741 4.265975 4.268422 4.672312 19 O 2.462156 3.338944 2.962157 2.817652 2.659334 20 O 2.844650 3.896253 2.899537 3.050490 2.464715 21 O 2.463549 2.807217 3.362672 1.421890 2.056440 22 H 2.772197 3.315317 3.656703 1.941625 2.184421 11 12 13 14 15 11 C 0.000000 12 H 1.090193 0.000000 13 H 1.087930 1.766897 0.000000 14 H 1.089571 1.770489 1.769990 0.000000 15 C 4.586878 4.538959 5.361571 5.122134 0.000000 16 H 4.234932 4.117257 4.865262 4.967670 1.086427 17 H 4.865335 4.615025 5.744884 5.318707 1.089090 18 H 5.579271 5.594783 6.298122 6.110723 1.089041 19 O 4.313910 4.813544 4.883746 4.700609 2.350527 20 O 4.411196 5.138505 4.903604 4.566679 3.550290 21 O 2.361011 2.601815 2.615654 3.319951 3.165053 22 H 3.169467 3.529261 3.372508 4.032424 2.980044 16 17 18 19 20 16 H 0.000000 17 H 1.760943 0.000000 18 H 1.778905 1.765228 0.000000 19 O 2.659870 3.312563 2.529350 0.000000 20 O 3.883556 4.403634 3.758137 1.301513 0.000000 21 O 2.460805 3.805394 3.959917 2.998542 3.626469 22 H 2.311897 3.835867 3.553753 2.433716 3.145836 21 22 21 O 0.000000 22 H 0.957537 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 6 0 -2.154970 -0.153461 1.137922 2 1 0 -2.091681 -0.922372 1.907266 3 1 0 -2.087408 0.821608 1.614698 4 1 0 -3.118132 -0.242047 0.637160 5 6 0 -1.017871 -0.341591 0.154602 6 6 0 0.344248 -0.285927 0.854078 7 1 0 0.572376 -1.300457 1.188486 8 1 0 0.259308 0.334878 1.746870 9 6 0 1.526030 0.251349 0.042633 10 1 0 1.384403 1.325125 -0.100126 11 6 0 2.825554 0.023334 0.785010 12 1 0 3.016365 -1.045274 0.885944 13 1 0 3.652980 0.470247 0.237993 14 1 0 2.784330 0.465078 1.780163 15 6 0 -1.208949 -1.595962 -0.677903 16 1 0 -0.368369 -1.764170 -1.345326 17 1 0 -1.286673 -2.452452 -0.009696 18 1 0 -2.129429 -1.529220 -1.256065 19 8 0 -1.099363 0.745464 -0.853093 20 8 0 -0.994331 1.930173 -0.324539 21 8 0 1.657622 -0.372321 -1.228387 22 1 0 1.016245 0.026073 -1.817280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3065294 1.1341567 1.0714509 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 515.1803504944 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 = 515.1652558350 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 -0.033789 -0.000179 0.005310 Ang= -3.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997440 0.070865 0.001276 -0.009439 Ang= 8.20 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) = -462.049348176 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 6 -0.000776344 -0.000283762 0.000526805 2 1 -0.000111101 -0.000145197 0.000260983 3 1 -0.000132057 0.000227442 0.000299573 4 1 -0.000488747 -0.000017764 0.000047372 5 6 -0.000253148 0.001327119 -0.002395488 6 6 0.000151953 0.000054558 0.000678299 7 1 0.000141089 -0.000202195 0.000163679 8 1 0.000235013 0.000058936 0.000346539 9 6 0.000820562 -0.001265825 -0.000868747 10 1 0.000091724 0.000488118 0.000082981 11 6 0.000486694 0.000418980 0.000521802 12 1 0.000171022 -0.000373274 0.000051789 13 1 0.000454703 0.000070767 -0.000035823 14 1 0.000172813 0.000059727 0.000321818 15 6 -0.000072810 -0.000727577 0.000089459 16 1 0.000165179 -0.000268566 -0.000368399 17 1 -0.000004708 -0.000383467 -0.000074089 18 1 -0.000270886 -0.000144619 -0.000322318 19 8 0.000196052 0.001176155 0.002942299 20 8 -0.000514578 -0.000524857 -0.001761814 21 8 -0.000262597 0.000526419 0.000728409 22 1 -0.000199830 -0.000071119 -0.001235129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942299 RMS 0.000691591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003272421 RMS 0.000602295 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 Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00324 0.00373 0.00400 0.00429 Eigenvalues --- 0.00566 0.01297 0.03251 0.03835 0.04575 Eigenvalues --- 0.04703 0.04895 0.05517 0.05602 0.05644 Eigenvalues --- 0.05732 0.05809 0.05837 0.06187 0.06837 Eigenvalues --- 0.07270 0.08995 0.12755 0.15464 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16048 0.16252 0.16757 Eigenvalues --- 0.18173 0.20173 0.23618 0.25601 0.28038 Eigenvalues --- 0.28977 0.29691 0.29932 0.30566 0.33293 Eigenvalues --- 0.33874 0.33935 0.34033 0.34077 0.34116 Eigenvalues --- 0.34148 0.34171 0.34183 0.34261 0.34390 Eigenvalues --- 0.35381 0.35489 0.40162 0.52374 0.55992 RFO step: Lambda=-2.94885572D-04 EMin= 2.29625548D-03 Quartic linear search produced a step of 0.00576. Iteration 1 RMS(Cart)= 0.03452039 RMS(Int)= 0.00042878 Iteration 2 RMS(Cart)= 0.00059098 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00027 -0.00001 -0.00066 -0.00066 2.05829 R2 2.05506 0.00034 -0.00001 -0.00045 -0.00046 2.05460 R3 2.05823 0.00041 -0.00001 -0.00016 -0.00016 2.05807 R4 2.86298 0.00186 0.00000 0.00481 0.00480 2.86779 R5 2.89550 0.00236 0.00000 0.00794 0.00794 2.90344 R6 2.86779 0.00163 0.00000 0.00510 0.00510 2.87290 R7 2.80532 -0.00021 -0.00002 -0.00512 -0.00514 2.80019 R8 2.06417 0.00026 -0.00001 -0.00061 -0.00062 2.06355 R9 2.06118 0.00031 -0.00001 -0.00052 -0.00053 2.06065 R10 2.89302 0.00150 0.00000 0.00527 0.00528 2.89830 R11 2.06442 0.00047 0.00000 0.00034 0.00034 2.06476 R12 2.86085 0.00148 0.00000 0.00344 0.00344 2.86428 R13 2.68698 0.00026 -0.00001 -0.00251 -0.00252 2.68446 R14 2.06017 0.00040 -0.00001 -0.00022 -0.00023 2.05994 R15 2.05589 0.00039 -0.00001 -0.00027 -0.00027 2.05562 R16 2.05899 0.00032 -0.00001 -0.00060 -0.00060 2.05839 R17 2.05305 0.00039 -0.00001 -0.00090 -0.00091 2.05213 R18 2.05808 0.00028 -0.00001 -0.00071 -0.00071 2.05737 R19 2.05799 0.00038 -0.00001 -0.00021 -0.00022 2.05777 R20 2.45950 -0.00134 -0.00003 -0.00852 -0.00855 2.45095 R21 1.80948 0.00082 -0.00001 -0.00146 -0.00147 1.80801 A1 1.89608 -0.00020 0.00000 -0.00167 -0.00167 1.89441 A2 1.89506 -0.00022 0.00000 -0.00142 -0.00142 1.89364 A3 1.90400 0.00012 0.00000 0.00017 0.00017 1.90416 A4 1.90650 -0.00024 0.00000 -0.00074 -0.00074 1.90576 A5 1.92758 0.00020 0.00000 0.00123 0.00123 1.92881 A6 1.93393 0.00032 0.00000 0.00231 0.00231 1.93625 A7 1.94595 0.00013 -0.00001 -0.00330 -0.00335 1.94260 A8 1.94356 -0.00010 -0.00002 -0.00802 -0.00806 1.93549 A9 1.88435 -0.00023 0.00000 0.00055 0.00058 1.88493 A10 1.97402 -0.00033 0.00001 -0.00136 -0.00142 1.97261 A11 1.90930 0.00037 0.00001 0.00727 0.00728 1.91658 A12 1.79874 0.00017 0.00002 0.00612 0.00614 1.80488 A13 1.86678 -0.00036 0.00000 -0.00268 -0.00268 1.86410 A14 1.90193 -0.00029 -0.00001 -0.00068 -0.00070 1.90122 A15 2.04544 0.00149 0.00003 0.01363 0.01365 2.05909 A16 1.86953 0.00013 -0.00001 -0.00372 -0.00375 1.86578 A17 1.90393 -0.00065 0.00001 -0.00427 -0.00427 1.89966 A18 1.86943 -0.00040 -0.00002 -0.00360 -0.00365 1.86578 A19 1.89035 0.00004 -0.00001 -0.00185 -0.00187 1.88848 A20 1.92822 -0.00003 -0.00001 -0.00095 -0.00098 1.92723 A21 1.97285 0.00007 0.00003 0.00750 0.00752 1.98037 A22 1.90012 -0.00021 -0.00001 -0.00599 -0.00600 1.89412 A23 1.90319 -0.00004 -0.00001 -0.00195 -0.00195 1.90124 A24 1.86799 0.00015 0.00000 0.00275 0.00274 1.87074 A25 1.92120 0.00006 0.00000 -0.00061 -0.00062 1.92058 A26 1.92242 0.00028 0.00000 0.00261 0.00261 1.92503 A27 1.93301 0.00020 0.00000 0.00126 0.00125 1.93426 A28 1.89241 -0.00019 0.00000 -0.00116 -0.00116 1.89124 A29 1.89596 -0.00015 0.00000 -0.00106 -0.00106 1.89490 A30 1.89807 -0.00022 0.00000 -0.00114 -0.00114 1.89693 A31 1.94718 0.00030 0.00001 0.00424 0.00425 1.95143 A32 1.89910 0.00029 0.00000 0.00158 0.00158 1.90068 A33 1.92517 0.00019 0.00000 0.00067 0.00066 1.92583 A34 1.88638 -0.00030 -0.00001 -0.00313 -0.00314 1.88324 A35 1.91485 -0.00028 0.00000 -0.00172 -0.00172 1.91313 A36 1.88978 -0.00023 0.00000 -0.00186 -0.00187 1.88792 A37 1.96758 0.00327 0.00003 0.01714 0.01716 1.98474 A38 1.88102 0.00171 0.00002 0.01293 0.01294 1.89396 D1 -1.00928 0.00028 0.00000 0.00531 0.00530 -1.00398 D2 1.21356 -0.00013 -0.00002 -0.00550 -0.00550 1.20805 D3 -3.10701 -0.00011 0.00000 -0.00202 -0.00202 -3.10903 D4 1.07350 0.00024 0.00000 0.00411 0.00410 1.07760 D5 -2.98684 -0.00018 -0.00002 -0.00669 -0.00670 -2.99355 D6 -1.02423 -0.00015 0.00000 -0.00322 -0.00322 -1.02745 D7 -3.09469 0.00028 0.00000 0.00554 0.00553 -3.08916 D8 -0.87185 -0.00013 -0.00001 -0.00527 -0.00527 -0.87712 D9 1.09077 -0.00010 0.00000 -0.00179 -0.00179 1.08898 D10 1.53315 -0.00028 0.00014 -0.04306 -0.04293 1.49023 D11 -0.48236 -0.00010 0.00015 -0.03695 -0.03679 -0.51915 D12 -2.60755 -0.00040 0.00017 -0.04142 -0.04126 -2.64881 D13 -0.67309 0.00001 0.00017 -0.02841 -0.02824 -0.70133 D14 -2.68860 0.00019 0.00019 -0.02230 -0.02210 -2.71070 D15 1.46939 -0.00011 0.00020 -0.02677 -0.02657 1.44282 D16 -2.66705 -0.00024 0.00014 -0.03971 -0.03958 -2.70663 D17 1.60063 -0.00006 0.00015 -0.03360 -0.03344 1.56718 D18 -0.52457 -0.00036 0.00017 -0.03807 -0.03791 -0.56248 D19 -3.08608 -0.00003 0.00002 0.00375 0.00376 -3.08232 D20 -1.00641 -0.00003 0.00002 0.00349 0.00350 -1.00291 D21 1.06422 -0.00001 0.00001 0.00257 0.00257 1.06679 D22 -0.87857 -0.00020 -0.00001 -0.00837 -0.00837 -0.88694 D23 1.20110 -0.00019 -0.00001 -0.00864 -0.00864 1.19246 D24 -3.01145 -0.00018 -0.00002 -0.00955 -0.00957 -3.02102 D25 1.18104 0.00018 0.00002 0.00334 0.00336 1.18441 D26 -3.02247 0.00019 0.00001 0.00307 0.00310 -3.01937 D27 -0.95184 0.00020 0.00001 0.00216 0.00217 -0.94967 D28 1.05170 -0.00009 0.00004 -0.04750 -0.04746 1.00424 D29 -1.06890 -0.00033 0.00005 -0.04816 -0.04810 -1.11701 D30 3.10980 -0.00022 0.00002 -0.05339 -0.05338 3.05642 D31 1.22934 0.00015 0.00000 -0.01006 -0.01005 1.21928 D32 -2.97416 -0.00010 -0.00002 -0.01904 -0.01906 -2.99322 D33 -0.88152 0.00013 0.00000 -0.01112 -0.01112 -0.89264 D34 -2.93056 0.00020 0.00003 -0.00728 -0.00725 -2.93782 D35 -0.85088 -0.00004 0.00001 -0.01626 -0.01626 -0.86714 D36 1.24176 0.00018 0.00003 -0.00834 -0.00832 1.23345 D37 -0.91264 -0.00019 0.00002 -0.01573 -0.01570 -0.92834 D38 1.16705 -0.00043 -0.00001 -0.02471 -0.02471 1.14234 D39 -3.02350 -0.00020 0.00001 -0.01679 -0.01677 -3.04026 D40 1.12666 0.00009 0.00001 0.00333 0.00334 1.13000 D41 -3.07070 0.00007 0.00001 0.00315 0.00315 -3.06754 D42 -0.97030 0.00010 0.00002 0.00424 0.00425 -0.96605 D43 -3.08277 -0.00001 -0.00001 -0.00317 -0.00317 -3.08595 D44 -0.99695 -0.00003 -0.00001 -0.00336 -0.00336 -1.00031 D45 1.10345 0.00000 0.00000 -0.00226 -0.00226 1.10119 D46 -1.02797 -0.00009 -0.00002 -0.00711 -0.00713 -1.03511 D47 1.05785 -0.00011 -0.00002 -0.00730 -0.00732 1.05053 D48 -3.12494 -0.00007 -0.00002 -0.00620 -0.00622 -3.13116 D49 1.38194 0.00003 0.00004 0.00929 0.00932 1.39126 D50 -0.72162 -0.00004 0.00003 0.00811 0.00814 -0.71348 D51 -2.77441 0.00015 0.00005 0.01469 0.01476 -2.75965 Item Value Threshold Converged? Maximum Force 0.003272 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.184061 0.001800 NO RMS Displacement 0.034406 0.001200 NO Predicted change in Energy=-1.512179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147642 -0.261098 1.143356 2 1 0 -2.064534 -1.096680 1.837080 3 1 0 -2.085815 0.665358 1.709013 4 1 0 -3.117537 -0.315919 0.651013 5 6 0 -1.020116 -0.342230 0.130878 6 6 0 0.352022 -0.340496 0.822150 7 1 0 0.570118 -1.375488 1.093537 8 1 0 0.278472 0.222582 1.753073 9 6 0 1.546677 0.231018 0.048558 10 1 0 1.413371 1.312241 -0.035180 11 6 0 2.838007 -0.038612 0.794984 12 1 0 3.024393 -1.111533 0.843531 13 1 0 3.674840 0.431730 0.283352 14 1 0 2.786616 0.350859 1.810928 15 6 0 -1.213963 -1.526207 -0.802850 16 1 0 -0.384876 -1.633368 -1.495962 17 1 0 -1.274055 -2.437091 -0.209578 18 1 0 -2.144197 -1.421280 -1.359096 19 8 0 -1.129558 0.828330 -0.771079 20 8 0 -1.091779 1.968173 -0.153420 21 8 0 1.692171 -0.317677 -1.253651 22 1 0 1.070917 0.116567 -1.837486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089199 0.000000 3 H 1.087250 1.766814 0.000000 4 H 1.089084 1.767811 1.773899 0.000000 5 C 1.517567 2.138020 2.154404 2.161113 0.000000 6 C 2.521467 2.727937 2.782322 3.473864 1.536432 7 H 2.937782 2.751723 3.405560 3.862293 2.126776 8 H 2.547888 2.690202 2.405794 3.610734 2.153337 9 C 3.884425 4.242928 4.017556 4.734658 2.631315 10 H 4.067574 4.626454 3.962949 4.863218 2.947322 11 C 5.002755 5.122536 5.057178 5.963735 3.926619 12 H 5.250055 5.185030 5.479108 6.196238 4.178248 13 H 5.926291 6.139261 5.939044 6.843285 4.760764 14 H 5.016676 5.062579 4.883633 6.053843 4.218311 15 C 2.501995 2.806634 3.445655 2.683675 1.520272 16 H 3.457812 3.770736 4.295253 3.716532 2.171905 17 H 2.707126 2.571063 3.736996 2.939118 2.137484 18 H 2.758315 3.213604 3.710897 2.491937 2.155906 19 O 2.426605 3.373772 2.663052 2.698836 1.481795 20 O 2.786777 3.781754 2.480744 3.157196 2.328932 21 O 4.526921 4.926692 4.900705 5.173108 3.045328 22 H 4.403087 4.980508 4.779517 4.891097 2.908156 6 7 8 9 10 6 C 0.000000 7 H 1.091983 0.000000 8 H 1.090451 1.753246 0.000000 9 C 1.533712 2.150933 2.124567 0.000000 10 H 2.143132 3.034628 2.381848 1.092623 0.000000 11 C 2.504395 2.649471 2.745428 1.515713 2.131564 12 H 2.781461 2.481057 3.185469 2.148970 3.040100 13 H 3.453659 3.682627 3.706634 2.150463 2.447653 14 H 2.717149 2.899619 2.512088 2.158184 2.493626 15 C 2.549283 2.608053 3.437785 3.381400 3.943221 16 H 2.754665 2.772006 3.800106 3.097156 3.747558 17 H 2.846806 2.495212 3.651876 3.891268 4.616294 18 H 3.486695 3.658553 4.272845 4.281837 4.677733 19 O 2.469739 3.350001 2.953104 2.861961 2.691135 20 O 2.892447 3.936607 2.925644 3.165431 2.592297 21 O 2.470925 2.808426 3.366127 1.420557 2.054029 22 H 2.792738 3.326849 3.678495 1.948489 2.189799 11 12 13 14 15 11 C 0.000000 12 H 1.090071 0.000000 13 H 1.087786 1.765940 0.000000 14 H 1.089253 1.769460 1.768890 0.000000 15 C 4.602659 4.565762 5.377151 5.134184 0.000000 16 H 4.263644 4.167572 4.889978 4.993099 1.085943 17 H 4.865275 4.619827 5.741488 5.323923 1.088711 18 H 5.601267 5.626885 6.323961 6.123924 1.088924 19 O 4.352668 4.860591 4.934710 4.714993 2.356264 20 O 4.513300 5.236542 5.027135 4.638567 3.556316 21 O 2.363837 2.608293 2.618199 3.322107 3.179525 22 H 3.174364 3.537252 3.373084 4.038495 2.998309 16 17 18 19 20 16 H 0.000000 17 H 1.758236 0.000000 18 H 1.777336 1.763637 0.000000 19 O 2.672070 3.316495 2.536927 0.000000 20 O 3.908098 4.409392 3.748284 1.296987 0.000000 21 O 2.470604 3.792163 3.993342 3.083563 3.766430 22 H 2.301791 3.830163 3.595941 2.546747 3.307836 21 22 21 O 0.000000 22 H 0.956759 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 6 0 -2.141774 -0.159205 1.157436 2 1 0 -2.045725 -0.902269 1.947997 3 1 0 -2.099258 0.830298 1.605975 4 1 0 -3.108656 -0.291944 0.674090 5 6 0 -1.009198 -0.341846 0.163994 6 6 0 0.360105 -0.229941 0.851823 7 1 0 0.596382 -1.219827 1.247708 8 1 0 0.272667 0.440928 1.707026 9 6 0 1.546791 0.265469 0.015988 10 1 0 1.393735 1.325708 -0.199167 11 6 0 2.840137 0.113278 0.791539 12 1 0 3.046239 -0.942010 0.970829 13 1 0 3.669976 0.533464 0.227544 14 1 0 2.777763 0.622650 1.752331 15 6 0 -1.177565 -1.634265 -0.618650 16 1 0 -0.344074 -1.809440 -1.292354 17 1 0 -1.222922 -2.467005 0.081192 18 1 0 -2.107525 -1.615515 -1.184847 19 8 0 -1.137028 0.707756 -0.874134 20 8 0 -1.122712 1.914902 -0.400037 21 8 0 1.707266 -0.435030 -1.209382 22 1 0 1.080217 -0.087008 -1.842688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2935008 1.1118631 1.0506660 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 512.8408610759 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 = 512.8257686300 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.021518 -0.000953 -0.010876 Ang= 2.77 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) = -462.049300640 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 6 0.000357391 -0.000133313 0.000765052 2 1 -0.000007499 -0.000387949 0.000317015 3 1 -0.000138415 0.000380093 0.000233080 4 1 -0.000302692 0.000044817 -0.000308117 5 6 -0.000171802 0.000160438 0.000372223 6 6 -0.000013431 0.000027767 -0.000571723 7 1 -0.000071049 -0.000621146 0.000158719 8 1 -0.000164719 0.000484853 0.000387360 9 6 -0.001024727 0.001093021 -0.000333992 10 1 -0.000471547 0.000820120 -0.000031707 11 6 -0.000204464 -0.000377650 -0.000001289 12 1 0.000210577 -0.000540747 0.000080550 13 1 0.000268128 0.000204744 -0.000324341 14 1 -0.000070382 0.000182183 0.000414337 15 6 0.000267631 0.000739361 -0.000177738 16 1 0.000495806 -0.000084271 -0.000570052 17 1 0.000103602 -0.000298131 0.000368048 18 1 -0.000320611 0.000129505 -0.000297421 19 8 0.000718222 -0.002377946 -0.002089167 20 8 0.001013844 0.001140715 0.001479032 21 8 0.000383307 -0.001308882 0.000668397 22 1 -0.000857171 0.000722418 -0.000538266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377946 RMS 0.000645766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255371 RMS 0.000644942 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 3 2 4 5 DE= 4.75D-05 DEPred=-1.51D-04 R=-3.14D-01 Trust test=-3.14D-01 RLast= 1.51D-01 DXMaxT set to 1.21D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00231 0.00301 0.00373 0.00401 0.00429 Eigenvalues --- 0.00857 0.01320 0.03339 0.04018 0.04574 Eigenvalues --- 0.04748 0.04847 0.05486 0.05584 0.05631 Eigenvalues --- 0.05723 0.05806 0.05820 0.06086 0.07182 Eigenvalues --- 0.07550 0.09154 0.12884 0.15183 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16019 0.16030 0.16567 0.16806 Eigenvalues --- 0.19322 0.20713 0.23054 0.25825 0.28285 Eigenvalues --- 0.29011 0.29586 0.29821 0.30521 0.33872 Eigenvalues --- 0.33925 0.34028 0.34072 0.34115 0.34141 Eigenvalues --- 0.34170 0.34183 0.34261 0.34384 0.34451 Eigenvalues --- 0.35385 0.36492 0.39802 0.53098 0.55451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.22654057D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45382 0.54618 Iteration 1 RMS(Cart)= 0.01938954 RMS(Int)= 0.00045179 Iteration 2 RMS(Cart)= 0.00042449 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05829 0.00050 0.00036 0.00063 0.00099 2.05928 R2 2.05460 0.00044 0.00025 0.00069 0.00094 2.05555 R3 2.05807 0.00041 0.00009 0.00081 0.00090 2.05897 R4 2.86779 0.00073 -0.00262 0.00456 0.00194 2.86972 R5 2.90344 -0.00184 -0.00434 0.00236 -0.00197 2.90146 R6 2.87290 -0.00003 -0.00279 0.00317 0.00039 2.87328 R7 2.80019 -0.00073 0.00281 -0.00295 -0.00014 2.80004 R8 2.06355 0.00061 0.00034 0.00078 0.00112 2.06467 R9 2.06065 0.00059 0.00029 0.00083 0.00112 2.06177 R10 2.89830 -0.00105 -0.00288 0.00155 -0.00133 2.89696 R11 2.06476 0.00087 -0.00019 0.00160 0.00141 2.06617 R12 2.86428 0.00035 -0.00188 0.00315 0.00127 2.86556 R13 2.68446 0.00006 0.00138 -0.00060 0.00078 2.68524 R14 2.05994 0.00057 0.00013 0.00099 0.00111 2.06105 R15 2.05562 0.00045 0.00015 0.00080 0.00095 2.05656 R16 2.05839 0.00045 0.00033 0.00064 0.00097 2.05935 R17 2.05213 0.00075 0.00050 0.00107 0.00157 2.05370 R18 2.05737 0.00044 0.00039 0.00055 0.00094 2.05831 R19 2.05777 0.00044 0.00012 0.00080 0.00092 2.05868 R20 2.45095 0.00174 0.00467 -0.00236 0.00231 2.45326 R21 1.80801 0.00121 0.00080 0.00092 0.00173 1.80974 A1 1.89441 -0.00006 0.00091 -0.00082 0.00009 1.89451 A2 1.89364 0.00006 0.00078 -0.00082 -0.00004 1.89360 A3 1.90416 0.00008 -0.00009 0.00055 0.00046 1.90462 A4 1.90576 -0.00005 0.00041 -0.00096 -0.00055 1.90521 A5 1.92881 0.00022 -0.00067 0.00139 0.00072 1.92953 A6 1.93625 -0.00026 -0.00126 0.00058 -0.00069 1.93556 A7 1.94260 -0.00026 0.00183 -0.00066 0.00119 1.94379 A8 1.93549 0.00008 0.00440 -0.00041 0.00400 1.93950 A9 1.88493 0.00109 -0.00032 0.00399 0.00366 1.88859 A10 1.97261 0.00058 0.00077 -0.00105 -0.00026 1.97235 A11 1.91658 -0.00114 -0.00397 -0.00212 -0.00610 1.91048 A12 1.80488 -0.00034 -0.00335 0.00057 -0.00280 1.80208 A13 1.86410 0.00081 0.00146 -0.00002 0.00144 1.86554 A14 1.90122 0.00092 0.00038 0.00121 0.00160 1.90282 A15 2.05909 -0.00326 -0.00746 -0.00065 -0.00811 2.05098 A16 1.86578 -0.00039 0.00205 -0.00029 0.00176 1.86754 A17 1.89966 0.00128 0.00233 -0.00007 0.00226 1.90193 A18 1.86578 0.00082 0.00200 -0.00016 0.00185 1.86763 A19 1.88848 -0.00002 0.00102 -0.00081 0.00021 1.88869 A20 1.92723 0.00023 0.00054 0.00004 0.00058 1.92782 A21 1.98037 -0.00077 -0.00411 -0.00060 -0.00471 1.97566 A22 1.89412 0.00011 0.00328 -0.00085 0.00243 1.89655 A23 1.90124 0.00020 0.00107 0.00037 0.00143 1.90267 A24 1.87074 0.00027 -0.00150 0.00185 0.00035 1.87109 A25 1.92058 0.00023 0.00034 0.00056 0.00090 1.92148 A26 1.92503 -0.00022 -0.00143 0.00074 -0.00069 1.92434 A27 1.93426 -0.00007 -0.00068 0.00066 -0.00003 1.93423 A28 1.89124 -0.00001 0.00064 -0.00085 -0.00021 1.89103 A29 1.89490 -0.00004 0.00058 -0.00060 -0.00003 1.89488 A30 1.89693 0.00011 0.00062 -0.00058 0.00005 1.89697 A31 1.95143 0.00014 -0.00232 0.00187 -0.00045 1.95098 A32 1.90068 -0.00022 -0.00086 0.00063 -0.00023 1.90046 A33 1.92583 -0.00003 -0.00036 0.00060 0.00024 1.92607 A34 1.88324 0.00004 0.00172 -0.00136 0.00036 1.88360 A35 1.91313 -0.00008 0.00094 -0.00150 -0.00056 1.91257 A36 1.88792 0.00017 0.00102 -0.00033 0.00068 1.88860 A37 1.98474 -0.00207 -0.00937 0.00608 -0.00330 1.98144 A38 1.89396 -0.00049 -0.00707 0.00637 -0.00070 1.89327 D1 -1.00398 -0.00055 -0.00289 -0.00002 -0.00291 -1.00689 D2 1.20805 0.00008 0.00301 -0.00222 0.00078 1.20883 D3 -3.10903 0.00032 0.00110 0.00043 0.00154 -3.10750 D4 1.07760 -0.00043 -0.00224 0.00017 -0.00206 1.07554 D5 -2.99355 0.00019 0.00366 -0.00204 0.00162 -2.99193 D6 -1.02745 0.00043 0.00176 0.00062 0.00238 -1.02507 D7 -3.08916 -0.00052 -0.00302 0.00029 -0.00273 -3.09189 D8 -0.87712 0.00011 0.00288 -0.00192 0.00095 -0.87617 D9 1.08898 0.00035 0.00098 0.00073 0.00171 1.09069 D10 1.49023 0.00020 0.02345 -0.02174 0.00170 1.49193 D11 -0.51915 -0.00023 0.02010 -0.02199 -0.00190 -0.52105 D12 -2.64881 0.00029 0.02253 -0.02231 0.00023 -2.64858 D13 -0.70133 -0.00015 0.01542 -0.01984 -0.00442 -0.70574 D14 -2.71070 -0.00058 0.01207 -0.02009 -0.00802 -2.71872 D15 1.44282 -0.00007 0.01451 -0.02041 -0.00590 1.43693 D16 -2.70663 0.00065 0.02162 -0.01857 0.00304 -2.70359 D17 1.56718 0.00022 0.01827 -0.01882 -0.00056 1.56662 D18 -0.56248 0.00073 0.02070 -0.01914 0.00156 -0.56092 D19 -3.08232 0.00029 -0.00206 -0.00075 -0.00281 -3.08513 D20 -1.00291 0.00028 -0.00191 -0.00088 -0.00279 -1.00570 D21 1.06679 0.00033 -0.00140 -0.00055 -0.00195 1.06484 D22 -0.88694 0.00046 0.00457 -0.00278 0.00179 -0.88515 D23 1.19246 0.00045 0.00472 -0.00291 0.00181 1.19427 D24 -3.02102 0.00049 0.00523 -0.00257 0.00265 -3.01837 D25 1.18441 -0.00083 -0.00184 -0.00550 -0.00734 1.17707 D26 -3.01937 -0.00084 -0.00169 -0.00563 -0.00732 -3.02669 D27 -0.94967 -0.00079 -0.00119 -0.00529 -0.00648 -0.95615 D28 1.00424 0.00042 0.02592 0.04196 0.06788 1.07212 D29 -1.11701 0.00075 0.02627 0.04156 0.06784 -1.04917 D30 3.05642 0.00082 0.02916 0.04352 0.07267 3.12909 D31 1.21928 -0.00018 0.00549 -0.00182 0.00367 1.22295 D32 -2.99322 0.00008 0.01041 -0.00333 0.00708 -2.98614 D33 -0.89264 0.00007 0.00607 -0.00133 0.00474 -0.88790 D34 -2.93782 -0.00040 0.00396 -0.00238 0.00158 -2.93623 D35 -0.86714 -0.00013 0.00888 -0.00389 0.00499 -0.86214 D36 1.23345 -0.00015 0.00454 -0.00189 0.00265 1.23610 D37 -0.92834 0.00021 0.00858 -0.00285 0.00573 -0.92261 D38 1.14234 0.00047 0.01350 -0.00435 0.00914 1.15148 D39 -3.04026 0.00046 0.00916 -0.00236 0.00680 -3.03346 D40 1.13000 -0.00025 -0.00182 -0.00098 -0.00280 1.12720 D41 -3.06754 -0.00026 -0.00172 -0.00121 -0.00293 -3.07047 D42 -0.96605 -0.00031 -0.00232 -0.00102 -0.00334 -0.96939 D43 -3.08595 -0.00007 0.00173 -0.00246 -0.00073 -3.08667 D44 -1.00031 -0.00008 0.00184 -0.00269 -0.00086 -1.00116 D45 1.10119 -0.00013 0.00124 -0.00250 -0.00127 1.09992 D46 -1.03511 0.00037 0.00390 -0.00148 0.00242 -1.03269 D47 1.05053 0.00036 0.00400 -0.00171 0.00229 1.05283 D48 -3.13116 0.00031 0.00340 -0.00151 0.00188 -3.12927 D49 1.39126 -0.00011 -0.00509 0.00344 -0.00164 1.38961 D50 -0.71348 0.00027 -0.00445 0.00461 0.00016 -0.71332 D51 -2.75965 -0.00012 -0.00806 0.00441 -0.00365 -2.76331 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.168833 0.001800 NO RMS Displacement 0.019415 0.001200 NO Predicted change in Energy=-1.319597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154448 -0.264559 1.143025 2 1 0 -2.075195 -1.100724 1.837319 3 1 0 -2.096325 0.662226 1.709497 4 1 0 -3.122034 -0.319254 0.645108 5 6 0 -1.021285 -0.345436 0.135294 6 6 0 0.347491 -0.340201 0.830883 7 1 0 0.568699 -1.374717 1.103949 8 1 0 0.271845 0.225928 1.760479 9 6 0 1.535818 0.234497 0.051326 10 1 0 1.398937 1.316056 -0.032053 11 6 0 2.833342 -0.035044 0.788352 12 1 0 3.021220 -1.108344 0.835969 13 1 0 3.666153 0.435847 0.269645 14 1 0 2.789659 0.355045 1.804968 15 6 0 -1.206236 -1.526986 -0.803630 16 1 0 -0.372457 -1.628455 -1.493263 17 1 0 -1.266058 -2.440428 -0.213357 18 1 0 -2.133977 -1.423178 -1.365176 19 8 0 -1.120532 0.824945 -0.767951 20 8 0 -1.002436 1.963594 -0.155673 21 8 0 1.670000 -0.316978 -1.251371 22 1 0 1.041351 0.115346 -1.830191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089724 0.000000 3 H 1.087749 1.767704 0.000000 4 H 1.089558 1.768597 1.774346 0.000000 5 C 1.518592 2.139644 2.156202 2.161884 0.000000 6 C 2.522469 2.731431 2.783713 3.474558 1.535388 7 H 2.941004 2.757369 3.408545 3.866012 2.127384 8 H 2.551220 2.697130 2.408564 3.613819 2.154035 9 C 3.880583 4.244055 4.015587 4.728086 2.623385 10 H 4.062720 4.626551 3.959463 4.855097 2.940414 11 C 5.005649 5.131252 5.063231 5.963874 3.921859 12 H 5.252980 5.193863 5.485184 6.196666 4.173107 13 H 5.927288 6.146685 5.943952 6.840367 4.754001 14 H 5.026556 5.078102 4.896562 6.062019 4.219215 15 C 2.506451 2.812722 3.449741 2.688446 1.520476 16 H 3.462040 3.777644 4.298443 3.721130 2.172399 17 H 2.713562 2.579687 3.743417 2.946352 2.137865 18 H 2.762950 3.219224 3.715365 2.497227 2.156623 19 O 2.430603 3.377428 2.667658 2.704060 1.481720 20 O 2.824609 3.809578 2.523690 3.216418 2.327367 21 O 4.512458 4.917393 4.889865 5.153661 3.027650 22 H 4.381492 4.964103 4.761667 4.863101 2.886160 6 7 8 9 10 6 C 0.000000 7 H 1.092575 0.000000 8 H 1.091043 1.755340 0.000000 9 C 1.533006 2.152418 2.125772 0.000000 10 H 2.143219 3.036454 2.381572 1.093370 0.000000 11 C 2.504873 2.650081 2.752164 1.516387 2.134492 12 H 2.781888 2.481457 3.192815 2.150653 3.043514 13 H 3.454093 3.683534 3.713217 2.150937 2.450726 14 H 2.719632 2.901063 2.521515 2.159145 2.496457 15 C 2.548364 2.610065 3.439780 3.369367 3.932575 16 H 2.753103 2.774107 3.800092 3.081860 3.734048 17 H 2.846916 2.497473 3.656587 3.882755 4.609364 18 H 3.486143 3.661063 4.275190 4.268695 4.664987 19 O 2.463519 3.346046 2.947964 2.841837 2.670292 20 O 2.846589 3.898645 2.883560 3.078207 2.490217 21 O 2.466850 2.806992 3.364643 1.420968 2.055969 22 H 2.787522 3.324585 3.673865 1.949051 2.191545 11 12 13 14 15 11 C 0.000000 12 H 1.090659 0.000000 13 H 1.088287 1.766688 0.000000 14 H 1.089763 1.770335 1.769742 0.000000 15 C 4.591132 4.553563 5.361418 5.129718 0.000000 16 H 4.245218 4.148841 4.866164 4.981122 1.086774 17 H 4.857404 4.610454 5.730004 5.323265 1.089209 18 H 5.589173 5.614287 6.306355 6.119974 1.089409 19 O 4.335295 4.843994 4.913283 4.704287 2.353763 20 O 4.427068 5.158485 4.930581 4.561966 3.556056 21 O 2.365021 2.609414 2.620087 3.323621 3.152352 22 H 3.176573 3.539168 3.376627 4.040843 2.966940 16 17 18 19 20 16 H 0.000000 17 H 1.759540 0.000000 18 H 1.778060 1.764870 0.000000 19 O 2.665496 3.315330 2.537284 0.000000 20 O 3.884435 4.412282 3.770081 1.298211 0.000000 21 O 2.439286 3.769210 3.963189 3.053645 3.680146 22 H 2.270070 3.803981 3.558933 2.511100 3.224453 21 22 21 O 0.000000 22 H 0.957672 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 6 0 -2.159598 -0.136322 1.150285 2 1 0 -2.078695 -0.881064 1.941683 3 1 0 -2.110139 0.852975 1.599779 4 1 0 -3.124267 -0.257878 0.658580 5 6 0 -1.020817 -0.331725 0.164832 6 6 0 0.344325 -0.232438 0.860493 7 1 0 0.570567 -1.224426 1.258606 8 1 0 0.260408 0.442254 1.713795 9 6 0 1.533023 0.251018 0.021818 10 1 0 1.389845 1.313393 -0.193396 11 6 0 2.828415 0.082152 0.791801 12 1 0 3.022721 -0.976038 0.970733 13 1 0 3.660921 0.491955 0.223149 14 1 0 2.777110 0.592944 1.753073 15 6 0 -1.193612 -1.620143 -0.623818 16 1 0 -0.355704 -1.799246 -1.292330 17 1 0 -1.250767 -2.455209 0.073158 18 1 0 -2.119098 -1.591867 -1.197829 19 8 0 -1.122725 0.719128 -0.874791 20 8 0 -1.014847 1.924694 -0.405406 21 8 0 1.677291 -0.454209 -1.203331 22 1 0 1.048932 -0.099947 -1.833251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2937360 1.1258638 1.0627534 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 513.9843380352 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 = 513.9692380879 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000119 0.001724 0.007967 Ang= 0.93 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) = -462.049400697 A.U. after 15 cycles NFock= 15 Conv=0.67D-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 6 0.000198238 0.000134041 -0.000223448 2 1 0.000039484 -0.000081156 0.000098483 3 1 0.000074620 0.000348840 0.000072480 4 1 -0.000082448 0.000018376 -0.000111839 5 6 0.000759634 0.000235672 -0.000122522 6 6 -0.000040900 -0.000120664 0.000137946 7 1 -0.000074480 -0.000185082 0.000050025 8 1 -0.000087922 0.000092561 0.000045843 9 6 -0.000226702 0.000513799 -0.000137028 10 1 -0.000025929 0.000032012 0.000070620 11 6 -0.000129457 -0.000206253 -0.000171957 12 1 0.000067125 -0.000153011 0.000026490 13 1 0.000072563 0.000071490 -0.000121961 14 1 -0.000088380 0.000084303 0.000098394 15 6 -0.000177716 0.000207473 -0.000015164 16 1 -0.000062123 -0.000086307 0.000065722 17 1 -0.000007317 -0.000089630 0.000124341 18 1 -0.000169545 0.000056257 -0.000070732 19 8 -0.000126052 -0.001431905 -0.001107171 20 8 -0.000235717 0.000544306 0.001162995 21 8 0.000515076 -0.000459073 0.000139337 22 1 -0.000192052 0.000473952 -0.000010852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431905 RMS 0.000335601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001776450 RMS 0.000260412 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 3 2 4 5 6 DE= -1.00D-04 DEPred=-1.32D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.0276D-01 3.7264D-01 Trust test= 7.58D-01 RLast= 1.24D-01 DXMaxT set to 2.03D-01 ITU= 1 -1 0 -1 1 0 Eigenvalues --- 0.00228 0.00372 0.00400 0.00428 0.00594 Eigenvalues --- 0.00961 0.01308 0.03404 0.04011 0.04580 Eigenvalues --- 0.04750 0.04885 0.05492 0.05589 0.05634 Eigenvalues --- 0.05721 0.05802 0.05820 0.06211 0.07205 Eigenvalues --- 0.08308 0.09084 0.12782 0.15259 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16019 0.16151 0.16789 0.16835 Eigenvalues --- 0.19324 0.20542 0.25061 0.25972 0.27705 Eigenvalues --- 0.28508 0.29410 0.29825 0.31494 0.33874 Eigenvalues --- 0.33962 0.34049 0.34071 0.34107 0.34149 Eigenvalues --- 0.34159 0.34184 0.34187 0.34272 0.34472 Eigenvalues --- 0.35342 0.36703 0.40127 0.53258 0.56257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.68372670D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44296 0.22763 0.32941 Iteration 1 RMS(Cart)= 0.01419815 RMS(Int)= 0.00009942 Iteration 2 RMS(Cart)= 0.00012748 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00013 -0.00033 0.00073 0.00040 2.05968 R2 2.05555 0.00034 -0.00037 0.00102 0.00065 2.05620 R3 2.05897 0.00012 -0.00045 0.00082 0.00037 2.05934 R4 2.86972 -0.00026 -0.00266 0.00267 0.00001 2.86973 R5 2.90146 -0.00013 -0.00152 0.00095 -0.00056 2.90090 R6 2.87328 -0.00008 -0.00190 0.00175 -0.00015 2.87313 R7 2.80004 -0.00071 0.00177 -0.00250 -0.00073 2.79931 R8 2.06467 0.00017 -0.00042 0.00089 0.00047 2.06514 R9 2.06177 0.00009 -0.00045 0.00083 0.00038 2.06215 R10 2.89696 0.00018 -0.00100 0.00087 -0.00013 2.89684 R11 2.06617 0.00003 -0.00090 0.00121 0.00031 2.06648 R12 2.86556 -0.00011 -0.00184 0.00195 0.00011 2.86567 R13 2.68524 -0.00009 0.00040 -0.00021 0.00018 2.68542 R14 2.06105 0.00016 -0.00054 0.00100 0.00046 2.06151 R15 2.05656 0.00014 -0.00044 0.00084 0.00040 2.05697 R16 2.05935 0.00013 -0.00034 0.00074 0.00040 2.05975 R17 2.05370 -0.00008 -0.00057 0.00090 0.00032 2.05403 R18 2.05831 0.00014 -0.00029 0.00070 0.00041 2.05872 R19 2.05868 0.00019 -0.00044 0.00088 0.00044 2.05913 R20 2.45326 0.00100 0.00153 -0.00008 0.00145 2.45471 R21 1.80974 0.00035 -0.00048 0.00120 0.00072 1.81046 A1 1.89451 0.00007 0.00050 -0.00024 0.00026 1.89477 A2 1.89360 0.00005 0.00049 -0.00018 0.00031 1.89391 A3 1.90462 0.00004 -0.00031 0.00062 0.00031 1.90493 A4 1.90521 0.00007 0.00055 -0.00068 -0.00013 1.90508 A5 1.92953 -0.00017 -0.00081 0.00040 -0.00040 1.92913 A6 1.93556 -0.00006 -0.00038 0.00006 -0.00032 1.93524 A7 1.94379 -0.00020 0.00044 -0.00070 -0.00026 1.94353 A8 1.93950 0.00001 0.00043 0.00054 0.00097 1.94047 A9 1.88859 -0.00027 -0.00223 0.00076 -0.00147 1.88712 A10 1.97235 0.00025 0.00061 0.00056 0.00118 1.97353 A11 1.91048 0.00021 0.00100 -0.00113 -0.00013 1.91035 A12 1.80208 -0.00001 -0.00046 0.00001 -0.00046 1.80162 A13 1.86554 -0.00022 0.00008 -0.00012 -0.00005 1.86549 A14 1.90282 -0.00003 -0.00066 0.00078 0.00012 1.90294 A15 2.05098 0.00021 0.00002 -0.00163 -0.00161 2.04937 A16 1.86754 0.00005 0.00026 0.00023 0.00049 1.86803 A17 1.90193 0.00017 0.00015 0.00110 0.00125 1.90318 A18 1.86763 -0.00019 0.00017 -0.00020 -0.00002 1.86760 A19 1.88869 -0.00003 0.00050 -0.00032 0.00018 1.88887 A20 1.92782 -0.00016 0.00000 -0.00021 -0.00021 1.92761 A21 1.97566 0.00031 0.00014 -0.00082 -0.00068 1.97499 A22 1.89655 0.00012 0.00063 0.00020 0.00082 1.89737 A23 1.90267 -0.00006 -0.00015 0.00061 0.00045 1.90313 A24 1.87109 -0.00018 -0.00110 0.00060 -0.00050 1.87059 A25 1.92148 0.00011 -0.00030 0.00084 0.00054 1.92202 A26 1.92434 -0.00008 -0.00048 0.00003 -0.00044 1.92390 A27 1.93423 -0.00013 -0.00040 0.00002 -0.00038 1.93386 A28 1.89103 0.00000 0.00050 -0.00048 0.00002 1.89105 A29 1.89488 0.00003 0.00036 -0.00024 0.00012 1.89500 A30 1.89697 0.00009 0.00035 -0.00021 0.00015 1.89712 A31 1.95098 0.00013 -0.00115 0.00119 0.00004 1.95102 A32 1.90046 -0.00010 -0.00039 0.00003 -0.00036 1.90010 A33 1.92607 -0.00007 -0.00035 0.00028 -0.00007 1.92600 A34 1.88360 -0.00002 0.00084 -0.00069 0.00014 1.88374 A35 1.91257 0.00000 0.00088 -0.00084 0.00004 1.91261 A36 1.88860 0.00005 0.00023 -0.00002 0.00022 1.88882 A37 1.98144 -0.00178 -0.00382 -0.00014 -0.00395 1.97749 A38 1.89327 -0.00058 -0.00388 0.00204 -0.00183 1.89143 D1 -1.00689 -0.00004 -0.00013 0.00078 0.00065 -1.00624 D2 1.20883 0.00014 0.00138 0.00140 0.00278 1.21160 D3 -3.10750 -0.00001 -0.00019 0.00211 0.00192 -3.10558 D4 1.07554 -0.00003 -0.00020 0.00112 0.00092 1.07645 D5 -2.99193 0.00016 0.00131 0.00174 0.00304 -2.98889 D6 -1.02507 0.00000 -0.00026 0.00245 0.00218 -1.02289 D7 -3.09189 -0.00010 -0.00030 0.00057 0.00027 -3.09161 D8 -0.87617 0.00009 0.00121 0.00119 0.00240 -0.87377 D9 1.09069 -0.00006 -0.00036 0.00191 0.00154 1.09223 D10 1.49193 0.00015 0.01319 0.00183 0.01502 1.50695 D11 -0.52105 0.00023 0.01318 0.00124 0.01441 -0.50663 D12 -2.64858 0.00035 0.01347 0.00206 0.01552 -2.63306 D13 -0.70574 0.00010 0.01176 0.00123 0.01299 -0.69275 D14 -2.71872 0.00017 0.01175 0.00063 0.01238 -2.70634 D15 1.43693 0.00029 0.01204 0.00145 0.01349 1.45042 D16 -2.70359 -0.00017 0.01134 0.00160 0.01295 -2.69064 D17 1.56662 -0.00009 0.01133 0.00101 0.01234 1.57896 D18 -0.56092 0.00003 0.01162 0.00183 0.01345 -0.54747 D19 -3.08513 -0.00005 0.00032 -0.00039 -0.00006 -3.08519 D20 -1.00570 -0.00006 0.00040 -0.00050 -0.00009 -1.00580 D21 1.06484 -0.00010 0.00024 -0.00033 -0.00009 1.06475 D22 -0.88515 -0.00011 0.00176 -0.00045 0.00131 -0.88384 D23 1.19427 -0.00012 0.00184 -0.00056 0.00128 1.19555 D24 -3.01837 -0.00016 0.00167 -0.00039 0.00128 -3.01709 D25 1.17707 0.00026 0.00298 -0.00152 0.00146 1.17853 D26 -3.02669 0.00025 0.00306 -0.00163 0.00143 -3.02526 D27 -0.95615 0.00021 0.00289 -0.00146 0.00143 -0.95472 D28 1.07212 -0.00037 -0.02218 -0.00846 -0.03064 1.04148 D29 -1.04917 -0.00009 -0.02194 -0.00739 -0.02934 -1.07851 D30 3.12909 -0.00047 -0.02290 -0.00751 -0.03040 3.09869 D31 1.22295 0.00008 0.00127 0.01055 0.01182 1.23478 D32 -2.98614 0.00011 0.00233 0.01048 0.01281 -2.97333 D33 -0.88790 -0.00002 0.00102 0.01054 0.01156 -0.87634 D34 -2.93623 0.00008 0.00151 0.01011 0.01162 -2.92461 D35 -0.86214 0.00011 0.00257 0.01004 0.01261 -0.84953 D36 1.23610 -0.00002 0.00126 0.01010 0.01136 1.24746 D37 -0.92261 0.00013 0.00198 0.01083 0.01281 -0.90980 D38 1.15148 0.00016 0.00305 0.01076 0.01380 1.16528 D39 -3.03346 0.00002 0.00174 0.01082 0.01255 -3.02091 D40 1.12720 0.00007 0.00046 -0.00154 -0.00108 1.12613 D41 -3.07047 0.00009 0.00059 -0.00158 -0.00099 -3.07146 D42 -0.96939 0.00006 0.00046 -0.00180 -0.00134 -0.97073 D43 -3.08667 0.00001 0.00145 -0.00193 -0.00048 -3.08716 D44 -1.00116 0.00002 0.00158 -0.00198 -0.00039 -1.00155 D45 1.09992 -0.00001 0.00145 -0.00220 -0.00075 1.09918 D46 -1.03269 -0.00009 0.00100 -0.00079 0.00022 -1.03247 D47 1.05283 -0.00008 0.00113 -0.00083 0.00031 1.05313 D48 -3.12927 -0.00011 0.00100 -0.00105 -0.00005 -3.12932 D49 1.38961 0.00020 -0.00215 0.00504 0.00289 1.39250 D50 -0.71332 0.00008 -0.00277 0.00557 0.00279 -0.71052 D51 -2.76331 0.00007 -0.00283 0.00468 0.00185 -2.76145 Item Value Threshold Converged? Maximum Force 0.001776 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.065795 0.001800 NO RMS Displacement 0.014215 0.001200 NO Predicted change in Energy=-3.234787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152808 -0.256241 1.137931 2 1 0 -2.077700 -1.086090 1.840544 3 1 0 -2.093143 0.676207 1.695539 4 1 0 -3.119443 -0.312606 0.637928 5 6 0 -1.017621 -0.349754 0.133569 6 6 0 0.349136 -0.342656 0.832445 7 1 0 0.573432 -1.377817 1.101512 8 1 0 0.269397 0.219668 1.764241 9 6 0 1.535624 0.240866 0.056783 10 1 0 1.400291 1.323853 -0.011379 11 6 0 2.835273 -0.042103 0.785104 12 1 0 3.020987 -1.116587 0.817712 13 1 0 3.667206 0.433941 0.269255 14 1 0 2.796229 0.334687 1.807134 15 6 0 -1.204528 -1.536903 -0.797745 16 1 0 -0.369045 -1.646444 -1.484343 17 1 0 -1.269637 -2.446012 -0.200975 18 1 0 -2.130440 -1.433195 -1.362773 19 8 0 -1.111736 0.814158 -0.777914 20 8 0 -1.026621 1.955756 -0.164034 21 8 0 1.663908 -0.293712 -1.253634 22 1 0 1.034775 0.150163 -1.823748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089934 0.000000 3 H 1.088093 1.768321 0.000000 4 H 1.089754 1.769122 1.774707 0.000000 5 C 1.518598 2.140029 2.156176 2.161808 0.000000 6 C 2.522006 2.731024 2.783476 3.474159 1.535090 7 H 2.948160 2.767630 3.417969 3.871293 2.127270 8 H 2.546729 2.686948 2.407228 3.610558 2.154007 9 C 3.875633 4.242491 4.005371 4.723739 2.621791 10 H 4.054889 4.618860 3.941712 4.850525 2.944192 11 C 5.005127 5.132365 5.063018 5.962673 3.919686 12 H 5.254607 5.200358 5.489902 6.195449 4.167306 13 H 5.924822 6.146820 5.939243 6.837533 4.751862 14 H 5.028916 5.076899 4.902555 6.064751 4.220750 15 C 2.507224 2.815356 3.450212 2.688301 1.520396 16 H 3.462773 3.779996 4.298706 3.721269 2.172486 17 H 2.714362 2.582664 3.744754 2.945668 2.137693 18 H 2.763917 3.222499 3.715406 2.497328 2.156676 19 O 2.429001 3.376440 2.664612 2.702793 1.481333 20 O 2.802916 3.791560 2.496543 3.188810 2.324655 21 O 4.504255 4.919495 4.873787 5.143813 3.019614 22 H 4.370056 4.964157 4.737719 4.850931 2.879815 6 7 8 9 10 6 C 0.000000 7 H 1.092824 0.000000 8 H 1.091242 1.756020 0.000000 9 C 1.532939 2.153464 2.125839 0.000000 10 H 2.143412 3.036650 2.377177 1.093536 0.000000 11 C 2.504686 2.645783 2.758796 1.516446 2.135273 12 H 2.781722 2.477762 3.201990 2.151277 3.044634 13 H 3.453966 3.680565 3.718334 2.150829 2.451449 14 H 2.719757 2.893337 2.529812 2.159087 2.496815 15 C 2.549043 2.606459 3.438280 3.376258 3.948085 16 H 2.753753 2.765333 3.800431 3.092697 3.758036 17 H 2.848244 2.496882 3.651924 3.892974 4.623456 18 H 3.486625 3.658782 4.274270 4.272897 4.679064 19 O 2.462848 3.343170 2.953556 2.834413 2.675377 20 O 2.858036 3.908258 2.900329 3.091069 2.512470 21 O 2.466323 2.812673 3.363895 1.421065 2.056504 22 H 2.787173 3.332372 3.669373 1.948198 2.189939 11 12 13 14 15 11 C 0.000000 12 H 1.090903 0.000000 13 H 1.088499 1.767072 0.000000 14 H 1.089973 1.770782 1.770177 0.000000 15 C 4.589099 4.543274 5.362510 5.127797 0.000000 16 H 4.241692 4.131891 4.867693 4.977716 1.086944 17 H 4.858129 4.605926 5.734778 5.319404 1.089428 18 H 5.586306 5.602852 6.305745 6.119296 1.089644 19 O 4.330714 4.832514 4.907078 4.710048 2.352975 20 O 4.450452 5.175543 4.953350 4.596471 3.554140 21 O 2.364710 2.609455 2.619518 3.323453 3.159317 22 H 3.175668 3.539351 3.375039 4.039812 2.985524 16 17 18 19 20 16 H 0.000000 17 H 1.759946 0.000000 18 H 1.778417 1.765376 0.000000 19 O 2.665557 3.314589 2.535826 0.000000 20 O 3.892488 4.408626 3.760370 1.298976 0.000000 21 O 2.452755 3.787634 3.963258 3.026200 3.672368 22 H 2.305147 3.831949 3.569049 2.478340 3.203774 21 22 21 O 0.000000 22 H 0.958053 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 6 0 -2.154682 -0.162483 1.145328 2 1 0 -2.076632 -0.923436 1.921740 3 1 0 -2.102927 0.817819 1.614663 4 1 0 -3.119221 -0.271245 0.649951 5 6 0 -1.015493 -0.340635 0.157073 6 6 0 0.348795 -0.259887 0.856144 7 1 0 0.578832 -1.264272 1.220229 8 1 0 0.262256 0.385468 1.731836 9 6 0 1.534144 0.257540 0.033270 10 1 0 1.392074 1.328682 -0.134933 11 6 0 2.833093 0.051731 0.788242 12 1 0 3.025609 -1.013887 0.920400 13 1 0 3.663701 0.483730 0.232996 14 1 0 2.788134 0.520948 1.771022 15 6 0 -1.191571 -1.609885 -0.661221 16 1 0 -0.353060 -1.776690 -1.332431 17 1 0 -1.252863 -2.460467 0.016722 18 1 0 -2.116197 -1.564986 -1.236004 19 8 0 -1.113987 0.733547 -0.858201 20 8 0 -1.038321 1.927465 -0.352066 21 8 0 1.670341 -0.394798 -1.221851 22 1 0 1.040313 -0.009664 -1.832262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2986992 1.1257871 1.0636707 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 514.1374196530 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 = 514.1223260154 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014467 -0.000824 -0.001190 Ang= -1.67 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) = -462.049428576 A.U. after 14 cycles NFock= 14 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 6 0.000017046 -0.000095748 -0.000000708 2 1 0.000027317 -0.000007455 -0.000031354 3 1 0.000039747 -0.000010102 -0.000055773 4 1 -0.000004574 -0.000004411 -0.000024015 5 6 -0.000043395 0.000170005 -0.000202869 6 6 0.000005592 -0.000172698 0.000196324 7 1 -0.000016114 0.000022231 0.000018475 8 1 -0.000049132 -0.000028956 0.000007511 9 6 0.000031144 0.000027900 -0.000219636 10 1 -0.000043260 -0.000023691 0.000029854 11 6 -0.000014262 0.000032665 -0.000091270 12 1 -0.000030148 0.000026393 -0.000014394 13 1 0.000003550 0.000017814 -0.000011327 14 1 -0.000040932 0.000011062 0.000015784 15 6 -0.000035211 -0.000052487 0.000111546 16 1 0.000013459 0.000102643 0.000061913 17 1 -0.000024397 -0.000014603 0.000036598 18 1 -0.000019512 0.000024929 0.000028652 19 8 -0.000093524 -0.000460606 -0.000205604 20 8 0.000116190 0.000459373 0.000230762 21 8 0.000222442 -0.000115953 0.000033603 22 1 -0.000062023 0.000091696 0.000085928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460606 RMS 0.000116009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521573 RMS 0.000076800 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 3 2 4 5 6 7 DE= -2.79D-05 DEPred=-3.23D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 3.4100D-01 2.3012D-01 Trust test= 8.62D-01 RLast= 7.67D-02 DXMaxT set to 2.30D-01 ITU= 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00251 0.00372 0.00400 0.00428 0.00621 Eigenvalues --- 0.01009 0.01307 0.03345 0.04038 0.04567 Eigenvalues --- 0.04754 0.04927 0.05494 0.05592 0.05640 Eigenvalues --- 0.05721 0.05801 0.05822 0.06177 0.07212 Eigenvalues --- 0.08270 0.09039 0.12882 0.15452 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16018 0.16053 0.16180 0.16793 0.16904 Eigenvalues --- 0.19039 0.20402 0.24654 0.26089 0.28102 Eigenvalues --- 0.28434 0.29796 0.29875 0.31147 0.33879 Eigenvalues --- 0.33974 0.34047 0.34052 0.34112 0.34128 Eigenvalues --- 0.34170 0.34187 0.34230 0.34266 0.34488 Eigenvalues --- 0.35133 0.37746 0.40206 0.52761 0.55790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.47914500D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71668 0.11955 0.04219 0.12158 Iteration 1 RMS(Cart)= 0.00472777 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 -0.00001 -0.00019 0.00024 0.00004 2.05972 R2 2.05620 -0.00003 -0.00028 0.00032 0.00003 2.05623 R3 2.05934 0.00002 -0.00023 0.00034 0.00010 2.05944 R4 2.86973 -0.00014 -0.00090 0.00053 -0.00038 2.86936 R5 2.90090 0.00003 -0.00048 0.00071 0.00023 2.90113 R6 2.87313 -0.00019 -0.00064 0.00015 -0.00049 2.87264 R7 2.79931 -0.00002 0.00085 -0.00069 0.00016 2.79948 R8 2.06514 -0.00002 -0.00024 0.00026 0.00002 2.06516 R9 2.06215 -0.00001 -0.00023 0.00027 0.00005 2.06219 R10 2.89684 0.00016 -0.00039 0.00087 0.00049 2.89732 R11 2.06648 -0.00002 -0.00036 0.00032 -0.00004 2.06644 R12 2.86567 -0.00013 -0.00066 0.00037 -0.00029 2.86538 R13 2.68542 -0.00009 0.00013 -0.00012 0.00001 2.68543 R14 2.06151 -0.00003 -0.00028 0.00029 0.00000 2.06151 R15 2.05697 0.00001 -0.00024 0.00034 0.00010 2.05707 R16 2.05975 0.00002 -0.00020 0.00032 0.00012 2.05987 R17 2.05403 -0.00004 -0.00024 0.00022 -0.00001 2.05401 R18 2.05872 0.00003 -0.00018 0.00033 0.00015 2.05887 R19 2.05913 0.00001 -0.00025 0.00033 0.00009 2.05921 R20 2.45471 0.00052 0.00025 0.00078 0.00103 2.45574 R21 1.81046 0.00003 -0.00031 0.00051 0.00020 1.81066 A1 1.89477 0.00006 0.00011 0.00017 0.00028 1.89505 A2 1.89391 0.00003 0.00009 0.00010 0.00019 1.89410 A3 1.90493 -0.00004 -0.00018 0.00005 -0.00013 1.90480 A4 1.90508 0.00004 0.00022 -0.00007 0.00015 1.90523 A5 1.92913 -0.00007 -0.00015 -0.00029 -0.00045 1.92868 A6 1.93524 -0.00001 -0.00008 0.00006 -0.00002 1.93522 A7 1.94353 0.00001 0.00029 -0.00038 -0.00009 1.94344 A8 1.94047 -0.00010 0.00005 -0.00053 -0.00048 1.93999 A9 1.88712 0.00005 -0.00025 0.00007 -0.00018 1.88694 A10 1.97353 0.00005 -0.00012 0.00017 0.00006 1.97359 A11 1.91035 -0.00005 0.00015 0.00026 0.00041 1.91076 A12 1.80162 0.00004 -0.00016 0.00049 0.00034 1.80196 A13 1.86549 0.00007 0.00010 0.00047 0.00057 1.86606 A14 1.90294 -0.00002 -0.00021 -0.00040 -0.00061 1.90233 A15 2.04937 -0.00015 0.00012 -0.00064 -0.00051 2.04886 A16 1.86803 -0.00003 0.00003 -0.00011 -0.00008 1.86795 A17 1.90318 0.00007 -0.00021 0.00077 0.00057 1.90374 A18 1.86760 0.00007 0.00015 -0.00005 0.00010 1.86770 A19 1.88887 -0.00007 0.00014 -0.00062 -0.00048 1.88839 A20 1.92761 0.00004 0.00008 0.00014 0.00022 1.92783 A21 1.97499 0.00009 0.00005 0.00039 0.00044 1.97543 A22 1.89737 0.00000 0.00010 -0.00029 -0.00019 1.89718 A23 1.90313 0.00002 -0.00013 0.00041 0.00028 1.90341 A24 1.87059 -0.00009 -0.00025 -0.00005 -0.00030 1.87029 A25 1.92202 -0.00003 -0.00023 0.00012 -0.00010 1.92192 A26 1.92390 0.00000 -0.00008 0.00008 0.00000 1.92390 A27 1.93386 -0.00005 -0.00004 -0.00024 -0.00028 1.93358 A28 1.89105 0.00002 0.00017 -0.00002 0.00015 1.89121 A29 1.89500 0.00003 0.00010 0.00000 0.00009 1.89509 A30 1.89712 0.00003 0.00009 0.00006 0.00015 1.89727 A31 1.95102 -0.00015 -0.00045 -0.00041 -0.00087 1.95015 A32 1.90010 0.00001 -0.00005 0.00015 0.00010 1.90019 A33 1.92600 -0.00003 -0.00010 -0.00004 -0.00014 1.92586 A34 1.88374 0.00008 0.00028 0.00023 0.00051 1.88425 A35 1.91261 0.00008 0.00029 0.00003 0.00031 1.91292 A36 1.88882 0.00002 0.00005 0.00008 0.00013 1.88895 A37 1.97749 0.00001 -0.00043 -0.00001 -0.00044 1.97705 A38 1.89143 -0.00025 -0.00094 -0.00047 -0.00141 1.89002 D1 -1.00624 0.00000 -0.00035 0.00107 0.00072 -1.00552 D2 1.21160 -0.00001 -0.00024 0.00059 0.00034 1.21195 D3 -3.10558 0.00002 -0.00055 0.00094 0.00039 -3.10519 D4 1.07645 0.00000 -0.00042 0.00113 0.00071 1.07716 D5 -2.98889 -0.00001 -0.00031 0.00064 0.00033 -2.98856 D6 -1.02289 0.00002 -0.00062 0.00100 0.00038 -1.02251 D7 -3.09161 -0.00001 -0.00030 0.00088 0.00058 -3.09103 D8 -0.87377 -0.00001 -0.00019 0.00040 0.00021 -0.87356 D9 1.09223 0.00001 -0.00050 0.00075 0.00025 1.09249 D10 1.50695 -0.00004 0.00068 0.00134 0.00203 1.50898 D11 -0.50663 -0.00003 0.00070 0.00143 0.00213 -0.50450 D12 -2.63306 0.00000 0.00058 0.00230 0.00288 -2.63018 D13 -0.69275 0.00004 0.00048 0.00223 0.00271 -0.69005 D14 -2.70634 0.00005 0.00049 0.00232 0.00281 -2.70353 D15 1.45042 0.00009 0.00037 0.00319 0.00356 1.45398 D16 -2.69064 -0.00001 0.00065 0.00136 0.00200 -2.68864 D17 1.57896 0.00000 0.00066 0.00145 0.00211 1.58107 D18 -0.54747 0.00004 0.00054 0.00232 0.00286 -0.54461 D19 -3.08519 0.00001 0.00002 -0.00016 -0.00014 -3.08533 D20 -1.00580 0.00002 0.00006 -0.00003 0.00003 -1.00577 D21 1.06475 0.00003 0.00003 0.00013 0.00016 1.06491 D22 -0.88384 -0.00002 0.00035 -0.00096 -0.00061 -0.88445 D23 1.19555 -0.00001 0.00039 -0.00084 -0.00045 1.19510 D24 -3.01709 0.00000 0.00037 -0.00068 -0.00031 -3.01740 D25 1.17853 -0.00002 0.00038 -0.00027 0.00011 1.17864 D26 -3.02526 -0.00001 0.00042 -0.00014 0.00027 -3.02499 D27 -0.95472 -0.00001 0.00039 0.00002 0.00041 -0.95431 D28 1.04148 0.00009 0.00333 -0.00027 0.00307 1.04455 D29 -1.07851 0.00008 0.00305 0.00000 0.00305 -1.07545 D30 3.09869 0.00002 0.00320 -0.00060 0.00260 3.10129 D31 1.23478 -0.00005 -0.00273 -0.00521 -0.00794 1.22684 D32 -2.97333 -0.00007 -0.00247 -0.00585 -0.00833 -2.98165 D33 -0.87634 -0.00009 -0.00270 -0.00555 -0.00825 -0.88459 D34 -2.92461 0.00000 -0.00267 -0.00441 -0.00708 -2.93169 D35 -0.84953 -0.00002 -0.00241 -0.00505 -0.00747 -0.85700 D36 1.24746 -0.00004 -0.00264 -0.00475 -0.00739 1.24007 D37 -0.90980 0.00003 -0.00266 -0.00418 -0.00684 -0.91664 D38 1.16528 0.00001 -0.00240 -0.00483 -0.00723 1.15805 D39 -3.02091 -0.00001 -0.00263 -0.00452 -0.00716 -3.02807 D40 1.12613 0.00004 0.00036 0.00060 0.00096 1.12709 D41 -3.07146 0.00005 0.00038 0.00071 0.00109 -3.07037 D42 -0.97073 0.00006 0.00041 0.00068 0.00109 -0.96963 D43 -3.08716 -0.00002 0.00064 -0.00024 0.00040 -3.08676 D44 -1.00155 -0.00001 0.00066 -0.00014 0.00052 -1.00103 D45 1.09918 0.00000 0.00069 -0.00016 0.00053 1.09970 D46 -1.03247 -0.00004 0.00041 0.00006 0.00047 -1.03200 D47 1.05313 -0.00003 0.00043 0.00017 0.00060 1.05373 D48 -3.12932 -0.00003 0.00046 0.00014 0.00060 -3.12872 D49 1.39250 -0.00002 -0.00168 0.00143 -0.00026 1.39225 D50 -0.71052 0.00000 -0.00181 0.00167 -0.00014 -0.71067 D51 -2.76145 0.00003 -0.00172 0.00182 0.00010 -2.76136 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.014681 0.001800 NO RMS Displacement 0.004728 0.001200 NO Predicted change in Energy=-2.810641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151706 -0.255897 1.138625 2 1 0 -2.077052 -1.086515 1.840411 3 1 0 -2.089608 0.676125 1.696715 4 1 0 -3.118979 -0.310202 0.639510 5 6 0 -1.017846 -0.350329 0.133151 6 6 0 0.349648 -0.346962 0.830874 7 1 0 0.573578 -1.383050 1.096707 8 1 0 0.270689 0.212527 1.764470 9 6 0 1.535588 0.239010 0.055710 10 1 0 1.396148 1.321294 -0.014911 11 6 0 2.834981 -0.037075 0.786799 12 1 0 3.025116 -1.110718 0.821628 13 1 0 3.665833 0.441710 0.271629 14 1 0 2.792154 0.341390 1.808128 15 6 0 -1.208401 -1.536096 -0.798762 16 1 0 -0.373685 -1.645971 -1.486227 17 1 0 -1.274690 -2.445691 -0.202717 18 1 0 -2.134805 -1.429758 -1.362580 19 8 0 -1.110983 0.814934 -0.776844 20 8 0 -1.019516 1.955783 -0.161330 21 8 0 1.668670 -0.298068 -1.253210 22 1 0 1.038399 0.142738 -1.824627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089956 0.000000 3 H 1.088110 1.768531 0.000000 4 H 1.089808 1.769304 1.774860 0.000000 5 C 1.518398 2.139772 2.155693 2.161659 0.000000 6 C 2.521859 2.730380 2.783228 3.474096 1.535209 7 H 2.949475 2.768912 3.419469 3.872339 2.127811 8 H 2.545407 2.684243 2.406349 3.609519 2.153678 9 C 3.874760 4.241856 4.003250 4.723076 2.621705 10 H 4.050364 4.615505 3.936547 4.845247 2.940003 11 C 5.003870 5.132202 5.058476 5.962041 3.920416 12 H 5.256490 5.202944 5.488077 6.198701 4.171059 13 H 5.923014 6.146322 5.933879 6.836255 4.752194 14 H 5.024612 5.074359 4.894492 6.060670 4.219018 15 C 2.506432 2.814589 3.449326 2.687331 1.520137 16 H 3.461721 3.779018 4.297399 3.720172 2.171639 17 H 2.713586 2.581766 3.744017 2.944666 2.137596 18 H 2.763017 3.221848 3.714306 2.496071 2.156380 19 O 2.428745 3.376214 2.663732 2.702598 1.481420 20 O 2.804151 3.792219 2.496989 3.191202 2.324839 21 O 4.507541 4.921644 4.876040 5.148215 3.023590 22 H 4.372247 4.964837 4.740124 4.853959 2.881693 6 7 8 9 10 6 C 0.000000 7 H 1.092836 0.000000 8 H 1.091266 1.755994 0.000000 9 C 1.533197 2.154115 2.126154 0.000000 10 H 2.143267 3.037399 2.379542 1.093513 0.000000 11 C 2.504966 2.649837 2.755674 1.516291 2.134982 12 H 2.782362 2.481908 3.197936 2.151067 3.044342 13 H 3.454250 3.684093 3.715926 2.150733 2.450967 14 H 2.719317 2.898601 2.525133 2.158797 2.496500 15 C 2.548975 2.606084 3.437375 3.377958 3.944969 16 H 2.753106 2.763690 3.799508 3.094518 3.755228 17 H 2.848060 2.496759 3.650224 3.895133 4.621561 18 H 3.486574 3.658636 4.273399 4.274121 4.674626 19 O 2.463372 3.343512 2.954689 2.833579 2.668829 20 O 2.856871 3.907481 2.900392 3.085931 2.501889 21 O 2.466905 2.810431 3.364737 1.421069 2.056693 22 H 2.786731 3.328405 3.670949 1.947340 2.189075 11 12 13 14 15 11 C 0.000000 12 H 1.090905 0.000000 13 H 1.088554 1.767216 0.000000 14 H 1.090037 1.770895 1.770370 0.000000 15 C 4.594563 4.552942 5.368017 5.130815 0.000000 16 H 4.248615 4.143010 4.875056 4.982460 1.086937 17 H 4.865179 4.617333 5.742025 5.324521 1.089507 18 H 5.590901 5.612249 6.310343 6.120888 1.089689 19 O 4.329149 4.834311 4.904748 4.705401 2.353150 20 O 4.441575 5.169979 4.942911 4.584087 3.554605 21 O 2.364326 2.608697 2.619363 3.323088 3.164929 22 H 3.174837 3.538483 3.374475 4.038815 2.986469 16 17 18 19 20 16 H 0.000000 17 H 1.760330 0.000000 18 H 1.778646 1.765559 0.000000 19 O 2.665124 3.314830 2.535733 0.000000 20 O 3.891668 4.409058 3.761483 1.299522 0.000000 21 O 2.458119 3.791990 3.969774 3.031859 3.674016 22 H 2.303904 3.831571 3.571478 2.483856 3.207601 21 22 21 O 0.000000 22 H 0.958159 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 6 0 -2.155110 -0.147736 1.146602 2 1 0 -2.078696 -0.902014 1.929691 3 1 0 -2.099776 0.836678 1.606877 4 1 0 -3.120311 -0.257953 0.652718 5 6 0 -1.017213 -0.338046 0.159432 6 6 0 0.347756 -0.256054 0.857290 7 1 0 0.576048 -1.258383 1.228115 8 1 0 0.262610 0.395308 1.728691 9 6 0 1.533425 0.254258 0.029967 10 1 0 1.388692 1.322915 -0.151125 11 6 0 2.831609 0.061290 0.789322 12 1 0 3.027120 -1.002145 0.934079 13 1 0 3.661822 0.489558 0.230499 14 1 0 2.783210 0.541723 1.766575 15 6 0 -1.198372 -1.613711 -0.647212 16 1 0 -0.360664 -1.788578 -1.317361 17 1 0 -1.262117 -2.458109 0.038320 18 1 0 -2.123298 -1.570502 -1.221728 19 8 0 -1.113085 0.727788 -0.864976 20 8 0 -1.029657 1.925955 -0.368794 21 8 0 1.673913 -0.412802 -1.216922 22 1 0 1.043427 -0.036032 -1.832227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2979543 1.1257461 1.0634557 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 514.0978812565 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 = 514.0827881292 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004819 0.000201 0.000882 Ang= 0.56 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) = -462.049431312 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 6 -0.000044096 -0.000026750 0.000047876 2 1 0.000004651 0.000019439 -0.000022223 3 1 0.000001393 -0.000028445 -0.000018389 4 1 0.000019098 0.000000556 0.000011831 5 6 -0.000054339 0.000172533 -0.000136944 6 6 0.000066433 -0.000022055 0.000068879 7 1 0.000017552 0.000043339 -0.000028574 8 1 0.000006683 -0.000009568 -0.000027416 9 6 0.000052056 -0.000016663 -0.000006744 10 1 -0.000013333 -0.000034015 0.000015422 11 6 0.000003601 0.000002777 0.000026080 12 1 -0.000005203 0.000028709 0.000000662 13 1 -0.000024089 -0.000013862 0.000007732 14 1 0.000007117 -0.000005663 -0.000023310 15 6 0.000010412 -0.000015863 0.000016243 16 1 -0.000016856 -0.000017189 -0.000003708 17 1 0.000009001 0.000033116 -0.000020584 18 1 0.000030001 -0.000004354 0.000009435 19 8 -0.000018110 -0.000146729 0.000084421 20 8 0.000011510 0.000033186 -0.000017877 21 8 -0.000144116 0.000034984 0.000008779 22 1 0.000080631 -0.000027484 0.000008409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172533 RMS 0.000046692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129801 RMS 0.000024933 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 3 2 4 5 6 7 8 DE= -2.74D-06 DEPred=-2.81D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 3.8701D-01 7.4375D-02 Trust test= 9.73D-01 RLast= 2.48D-02 DXMaxT set to 2.30D-01 ITU= 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00289 0.00372 0.00399 0.00432 0.00613 Eigenvalues --- 0.00979 0.01276 0.03463 0.03938 0.04550 Eigenvalues --- 0.04747 0.04915 0.05502 0.05596 0.05642 Eigenvalues --- 0.05724 0.05802 0.05824 0.06268 0.07238 Eigenvalues --- 0.08253 0.09117 0.12864 0.15862 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16016 0.16130 0.16532 0.16808 0.17391 Eigenvalues --- 0.19711 0.20466 0.24344 0.26754 0.27835 Eigenvalues --- 0.29194 0.29735 0.29821 0.31291 0.33879 Eigenvalues --- 0.33960 0.34047 0.34072 0.34117 0.34152 Eigenvalues --- 0.34178 0.34188 0.34262 0.34419 0.34798 Eigenvalues --- 0.35006 0.37799 0.40331 0.53298 0.54950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.55618472D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84443 0.12829 0.02831 -0.00452 0.00349 Iteration 1 RMS(Cart)= 0.00101616 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 -0.00003 -0.00001 -0.00006 -0.00007 2.05964 R2 2.05623 -0.00003 -0.00002 -0.00005 -0.00007 2.05616 R3 2.05944 -0.00002 -0.00002 -0.00002 -0.00004 2.05940 R4 2.86936 0.00002 0.00004 0.00003 0.00007 2.86943 R5 2.90113 0.00007 -0.00005 0.00029 0.00024 2.90137 R6 2.87264 0.00000 0.00006 -0.00011 -0.00005 2.87259 R7 2.79948 -0.00013 0.00001 -0.00055 -0.00054 2.79894 R8 2.06516 -0.00004 -0.00001 -0.00009 -0.00011 2.06506 R9 2.06219 -0.00003 -0.00001 -0.00005 -0.00007 2.06213 R10 2.89732 -0.00007 -0.00009 -0.00004 -0.00014 2.89719 R11 2.06644 -0.00003 0.00000 -0.00007 -0.00007 2.06637 R12 2.86538 -0.00001 0.00003 -0.00007 -0.00004 2.86533 R13 2.68543 -0.00003 0.00000 -0.00014 -0.00014 2.68529 R14 2.06151 -0.00003 -0.00001 -0.00005 -0.00006 2.06145 R15 2.05707 -0.00003 -0.00003 -0.00003 -0.00006 2.05701 R16 2.05987 -0.00002 -0.00003 -0.00002 -0.00005 2.05982 R17 2.05401 -0.00001 0.00000 -0.00003 -0.00003 2.05399 R18 2.05887 -0.00004 -0.00003 -0.00006 -0.00009 2.05878 R19 2.05921 -0.00003 -0.00002 -0.00004 -0.00006 2.05915 R20 2.45574 0.00002 -0.00017 0.00021 0.00004 2.45578 R21 1.81066 -0.00007 -0.00004 -0.00006 -0.00011 1.81055 A1 1.89505 0.00001 -0.00005 0.00009 0.00005 1.89510 A2 1.89410 0.00000 -0.00003 0.00008 0.00004 1.89414 A3 1.90480 -0.00001 0.00001 -0.00009 -0.00008 1.90472 A4 1.90523 0.00000 -0.00002 0.00005 0.00003 1.90526 A5 1.92868 0.00000 0.00008 -0.00016 -0.00008 1.92860 A6 1.93522 0.00001 0.00000 0.00004 0.00004 1.93526 A7 1.94344 -0.00001 0.00003 -0.00014 -0.00010 1.94334 A8 1.93999 0.00001 0.00008 -0.00029 -0.00021 1.93978 A9 1.88694 0.00001 0.00007 0.00015 0.00022 1.88716 A10 1.97359 -0.00002 -0.00004 -0.00020 -0.00024 1.97335 A11 1.91076 0.00003 -0.00009 0.00049 0.00039 1.91115 A12 1.80196 -0.00002 -0.00006 0.00004 -0.00002 1.80194 A13 1.86606 0.00001 -0.00008 0.00005 -0.00002 1.86604 A14 1.90233 0.00001 0.00010 0.00007 0.00016 1.90249 A15 2.04886 0.00000 0.00007 -0.00014 -0.00007 2.04880 A16 1.86795 0.00001 0.00001 0.00007 0.00009 1.86803 A17 1.90374 -0.00003 -0.00011 -0.00017 -0.00027 1.90347 A18 1.86770 0.00000 0.00000 0.00013 0.00013 1.86782 A19 1.88839 0.00001 0.00008 -0.00019 -0.00012 1.88828 A20 1.92783 0.00000 -0.00003 -0.00002 -0.00005 1.92779 A21 1.97543 -0.00004 -0.00008 -0.00006 -0.00014 1.97528 A22 1.89718 0.00000 0.00003 -0.00001 0.00002 1.89720 A23 1.90341 0.00001 -0.00005 0.00019 0.00014 1.90355 A24 1.87029 0.00003 0.00005 0.00011 0.00016 1.87045 A25 1.92192 0.00000 0.00000 -0.00001 -0.00001 1.92191 A26 1.92390 -0.00001 0.00000 -0.00004 -0.00004 1.92386 A27 1.93358 0.00001 0.00005 -0.00003 0.00002 1.93360 A28 1.89121 0.00000 -0.00002 0.00001 -0.00001 1.89120 A29 1.89509 0.00000 -0.00001 0.00002 0.00001 1.89510 A30 1.89727 0.00000 -0.00002 0.00005 0.00002 1.89729 A31 1.95015 0.00003 0.00012 -0.00001 0.00011 1.95026 A32 1.90019 -0.00001 -0.00001 -0.00001 -0.00003 1.90017 A33 1.92586 0.00000 0.00002 -0.00004 -0.00002 1.92583 A34 1.88425 -0.00001 -0.00007 0.00005 -0.00002 1.88423 A35 1.91292 -0.00002 -0.00004 -0.00002 -0.00007 1.91285 A36 1.88895 0.00000 -0.00002 0.00005 0.00003 1.88897 A37 1.97705 0.00007 0.00011 0.00007 0.00019 1.97724 A38 1.89002 0.00006 0.00022 0.00000 0.00022 1.89024 D1 -1.00552 0.00002 -0.00015 0.00056 0.00041 -1.00511 D2 1.21195 -0.00001 -0.00011 -0.00004 -0.00015 1.21180 D3 -3.10519 -0.00001 -0.00010 -0.00005 -0.00015 -3.10534 D4 1.07716 0.00002 -0.00015 0.00052 0.00037 1.07753 D5 -2.98856 -0.00001 -0.00011 -0.00007 -0.00018 -2.98874 D6 -1.02251 -0.00002 -0.00010 -0.00009 -0.00019 -1.02270 D7 -3.09103 0.00002 -0.00012 0.00050 0.00038 -3.09065 D8 -0.87356 -0.00001 -0.00008 -0.00010 -0.00017 -0.87374 D9 1.09249 -0.00001 -0.00007 -0.00011 -0.00018 1.09230 D10 1.50898 0.00000 -0.00057 0.00001 -0.00056 1.50842 D11 -0.50450 -0.00002 -0.00060 -0.00014 -0.00074 -0.50523 D12 -2.63018 -0.00003 -0.00073 -0.00026 -0.00099 -2.63117 D13 -0.69005 0.00001 -0.00068 0.00067 -0.00001 -0.69006 D14 -2.70353 -0.00001 -0.00071 0.00052 -0.00018 -2.70371 D15 1.45398 -0.00002 -0.00084 0.00040 -0.00044 1.45354 D16 -2.68864 0.00003 -0.00052 0.00043 -0.00010 -2.68873 D17 1.58107 0.00001 -0.00055 0.00028 -0.00027 1.58080 D18 -0.54461 0.00000 -0.00068 0.00015 -0.00052 -0.54513 D19 -3.08533 0.00001 0.00001 0.00017 0.00018 -3.08514 D20 -1.00577 0.00001 -0.00002 0.00022 0.00020 -1.00557 D21 1.06491 0.00001 -0.00003 0.00024 0.00021 1.06512 D22 -0.88445 -0.00001 0.00009 -0.00040 -0.00031 -0.88476 D23 1.19510 -0.00001 0.00007 -0.00036 -0.00029 1.19481 D24 -3.01740 -0.00001 0.00005 -0.00034 -0.00029 -3.01769 D25 1.17864 0.00000 -0.00008 0.00011 0.00003 1.17867 D26 -3.02499 0.00000 -0.00010 0.00015 0.00005 -3.02494 D27 -0.95431 0.00000 -0.00012 0.00017 0.00005 -0.95425 D28 1.04455 0.00001 0.00059 0.00114 0.00174 1.04629 D29 -1.07545 0.00000 0.00056 0.00092 0.00149 -1.07397 D30 3.10129 0.00002 0.00069 0.00090 0.00158 3.10287 D31 1.22684 0.00001 0.00095 0.00062 0.00157 1.22841 D32 -2.98165 0.00001 0.00102 0.00047 0.00149 -2.98016 D33 -0.88459 0.00002 0.00101 0.00055 0.00156 -0.88303 D34 -2.93169 0.00000 0.00081 0.00045 0.00126 -2.93043 D35 -0.85700 0.00000 0.00088 0.00031 0.00119 -0.85581 D36 1.24007 0.00001 0.00087 0.00039 0.00126 1.24132 D37 -0.91664 0.00000 0.00078 0.00052 0.00129 -0.91535 D38 1.15805 -0.00001 0.00084 0.00038 0.00122 1.15927 D39 -3.02807 0.00001 0.00084 0.00045 0.00129 -3.02678 D40 1.12709 -0.00001 -0.00013 -0.00018 -0.00031 1.12677 D41 -3.07037 -0.00001 -0.00016 -0.00019 -0.00035 -3.07072 D42 -0.96963 -0.00001 -0.00015 -0.00018 -0.00033 -0.96997 D43 -3.08676 -0.00001 -0.00004 -0.00043 -0.00047 -3.08723 D44 -1.00103 -0.00001 -0.00006 -0.00045 -0.00051 -1.00154 D45 1.09970 -0.00001 -0.00006 -0.00043 -0.00049 1.09921 D46 -1.03200 0.00002 -0.00005 -0.00016 -0.00021 -1.03221 D47 1.05373 0.00001 -0.00007 -0.00017 -0.00025 1.05348 D48 -3.12872 0.00001 -0.00007 -0.00016 -0.00023 -3.12895 D49 1.39225 0.00002 -0.00007 0.00170 0.00163 1.39388 D50 -0.71067 0.00003 -0.00008 0.00185 0.00177 -0.70889 D51 -2.76136 0.00001 -0.00012 0.00171 0.00159 -2.75977 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004493 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-2.708675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152037 -0.256199 1.138479 2 1 0 -2.076806 -1.086669 1.840320 3 1 0 -2.090580 0.675914 1.696417 4 1 0 -3.119212 -0.311228 0.639303 5 6 0 -1.017963 -0.349958 0.133128 6 6 0 0.349473 -0.346097 0.831247 7 1 0 0.573501 -1.382009 1.097453 8 1 0 0.270394 0.213784 1.764554 9 6 0 1.535488 0.239313 0.055917 10 1 0 1.396749 1.321690 -0.014052 11 6 0 2.834904 -0.038069 0.786429 12 1 0 3.024068 -1.111858 0.820999 13 1 0 3.665938 0.440019 0.270971 14 1 0 2.792858 0.340264 1.807810 15 6 0 -1.207723 -1.536160 -0.798352 16 1 0 -0.372919 -1.645910 -1.485708 17 1 0 -1.273588 -2.445512 -0.201978 18 1 0 -2.134078 -1.430526 -1.362322 19 8 0 -1.111669 0.814674 -0.777154 20 8 0 -1.019084 1.955922 -0.162504 21 8 0 1.667452 -0.297322 -1.253220 22 1 0 1.038368 0.145116 -1.824587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089917 0.000000 3 H 1.088075 1.768501 0.000000 4 H 1.089786 1.769283 1.774831 0.000000 5 C 1.518435 2.139719 2.155642 2.161704 0.000000 6 C 2.521908 2.730111 2.783322 3.474167 1.535339 7 H 2.949184 2.768250 3.419230 3.872029 2.127865 8 H 2.545785 2.684449 2.406741 3.609883 2.153884 9 C 3.874960 4.241579 4.003777 4.723312 2.621701 10 H 4.051166 4.615677 3.937536 4.846359 2.940561 11 C 5.004108 5.131778 5.059470 5.962195 3.920289 12 H 5.255949 5.201785 5.488361 6.197896 4.170332 13 H 5.923354 6.145954 5.935069 6.836542 4.752052 14 H 5.025510 5.074527 4.896226 6.061553 4.219398 15 C 2.506261 2.814238 3.449142 2.687211 1.520111 16 H 3.461635 3.778683 4.297342 3.720105 2.171682 17 H 2.713225 2.581201 3.743619 2.944359 2.137519 18 H 2.762856 3.221557 3.714144 2.495961 2.156319 19 O 2.428742 3.376058 2.663846 2.702635 1.481136 20 O 2.805285 3.793078 2.498422 3.192711 2.324754 21 O 4.506707 4.920623 4.875484 5.147231 3.022612 22 H 4.372584 4.965193 4.740203 4.854325 2.882055 6 7 8 9 10 6 C 0.000000 7 H 1.092780 0.000000 8 H 1.091230 1.755977 0.000000 9 C 1.533126 2.153811 2.126160 0.000000 10 H 2.143089 3.036967 2.378985 1.093473 0.000000 11 C 2.504848 2.648935 2.756243 1.516269 2.134949 12 H 2.782078 2.480864 3.198491 2.151019 3.044279 13 H 3.454104 3.683209 3.716409 2.150662 2.451082 14 H 2.719356 2.897650 2.526003 2.158772 2.496297 15 C 2.548862 2.605877 3.437385 3.377467 3.945339 16 H 2.753115 2.763706 3.799541 3.093977 3.755548 17 H 2.847705 2.496257 3.650067 3.894318 4.621453 18 H 3.486510 3.658392 4.273475 4.273813 4.675389 19 O 2.463591 3.343557 2.954902 2.834165 2.670496 20 O 2.856533 3.907122 2.900233 3.085497 2.502106 21 O 2.466668 2.810505 3.364515 1.420997 2.056701 22 H 2.787350 3.329644 3.671026 1.947382 2.188789 11 12 13 14 15 11 C 0.000000 12 H 1.090872 0.000000 13 H 1.088523 1.767159 0.000000 14 H 1.090010 1.770851 1.770337 0.000000 15 C 4.593326 4.550866 5.366685 5.130077 0.000000 16 H 4.247103 4.140727 4.873334 4.981394 1.086923 17 H 4.863378 4.614647 5.740113 5.323136 1.089460 18 H 5.589888 5.610250 6.309261 6.120468 1.089658 19 O 4.329827 4.834247 4.905555 4.706637 2.352891 20 O 4.441812 5.169684 4.943207 4.585127 3.554507 21 O 2.364387 2.608881 2.619309 3.323094 3.163582 22 H 3.174666 3.538660 3.373790 4.038641 2.987435 16 17 18 19 20 16 H 0.000000 17 H 1.760265 0.000000 18 H 1.778566 1.765513 0.000000 19 O 2.665010 3.314493 2.535481 0.000000 20 O 3.891220 4.408963 3.761755 1.299543 0.000000 21 O 2.456797 3.790718 3.968335 3.030955 3.672090 22 H 2.305286 3.832669 3.572218 2.483562 3.205408 21 22 21 O 0.000000 22 H 0.958102 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 6 0 -2.155206 -0.152125 1.146239 2 1 0 -2.078133 -0.908923 1.926775 3 1 0 -2.100519 0.830781 1.609717 4 1 0 -3.120335 -0.261413 0.652056 5 6 0 -1.017158 -0.338323 0.158402 6 6 0 0.347792 -0.258140 0.856789 7 1 0 0.576244 -1.261512 1.224517 8 1 0 0.262560 0.390592 1.730096 9 6 0 1.533465 0.254476 0.031029 10 1 0 1.389375 1.323902 -0.145749 11 6 0 2.831739 0.057611 0.789184 12 1 0 3.026332 -1.006482 0.930037 13 1 0 3.662085 0.487103 0.231559 14 1 0 2.784170 0.534570 1.768148 15 6 0 -1.197526 -1.611611 -0.652120 16 1 0 -0.359770 -1.784012 -1.322824 17 1 0 -1.260770 -2.458079 0.030824 18 1 0 -2.122440 -1.567186 -1.226503 19 8 0 -1.113707 0.730351 -0.862568 20 8 0 -1.029172 1.927131 -0.363185 21 8 0 1.672774 -0.407890 -1.218410 22 1 0 1.043409 -0.027403 -1.832485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2980700 1.1259210 1.0636278 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 514.1198182775 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 = 514.1047243141 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001658 -0.000037 -0.000021 Ang= -0.19 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) = -462.049431348 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 6 -0.000012895 0.000009592 0.000018868 2 1 0.000000823 0.000007309 -0.000003465 3 1 -0.000003001 -0.000000484 0.000002088 4 1 0.000009064 0.000000616 0.000003922 5 6 -0.000000147 0.000062599 -0.000052519 6 6 0.000003757 -0.000007847 0.000014250 7 1 -0.000007843 0.000006334 -0.000009246 8 1 -0.000001192 -0.000001802 -0.000008658 9 6 0.000024009 0.000007944 0.000014615 10 1 -0.000005975 -0.000005685 -0.000008202 11 6 0.000005165 0.000012901 0.000008799 12 1 -0.000000178 0.000006884 0.000000861 13 1 -0.000004325 -0.000002142 0.000002903 14 1 0.000003347 -0.000001218 -0.000005882 15 6 0.000011194 -0.000031510 -0.000014512 16 1 -0.000006674 -0.000001043 0.000002084 17 1 -0.000001057 0.000006927 -0.000004543 18 1 0.000005242 -0.000005454 0.000001908 19 8 0.000003303 -0.000078261 0.000034367 20 8 -0.000002908 0.000019745 0.000016704 21 8 -0.000049636 0.000001207 -0.000008396 22 1 0.000029927 -0.000006610 -0.000005945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078261 RMS 0.000018429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077408 RMS 0.000010584 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 3 2 4 5 6 7 8 9 DE= -3.66D-08 DEPred=-2.71D-07 R= 1.35D-01 Trust test= 1.35D-01 RLast= 6.19D-03 DXMaxT set to 2.30D-01 ITU= 0 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00315 0.00372 0.00399 0.00431 0.00575 Eigenvalues --- 0.01016 0.01085 0.03470 0.03937 0.04551 Eigenvalues --- 0.04758 0.04916 0.05509 0.05596 0.05641 Eigenvalues --- 0.05723 0.05802 0.05824 0.06561 0.07319 Eigenvalues --- 0.08209 0.09243 0.12892 0.15701 0.15975 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16031 0.16226 0.16547 0.16798 0.17026 Eigenvalues --- 0.19704 0.20672 0.22793 0.26524 0.27727 Eigenvalues --- 0.29113 0.29807 0.30716 0.31489 0.33824 Eigenvalues --- 0.33942 0.34021 0.34066 0.34105 0.34125 Eigenvalues --- 0.34157 0.34183 0.34206 0.34289 0.34463 Eigenvalues --- 0.35112 0.37816 0.40495 0.53131 0.54268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.15614005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12906 -0.11601 -0.01636 0.00133 0.00197 Iteration 1 RMS(Cart)= 0.00068726 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 -0.00001 -0.00001 -0.00003 -0.00004 2.05960 R2 2.05616 0.00000 -0.00001 0.00001 -0.00001 2.05616 R3 2.05940 -0.00001 -0.00001 -0.00002 -0.00003 2.05937 R4 2.86943 0.00002 0.00000 0.00013 0.00013 2.86956 R5 2.90137 0.00000 0.00004 0.00004 0.00008 2.90145 R6 2.87259 0.00003 -0.00001 0.00013 0.00011 2.87271 R7 2.79894 -0.00008 -0.00006 -0.00048 -0.00055 2.79839 R8 2.06506 -0.00001 -0.00002 -0.00004 -0.00005 2.06500 R9 2.06213 -0.00001 -0.00001 -0.00003 -0.00004 2.06209 R10 2.89719 0.00000 -0.00001 0.00002 0.00001 2.89720 R11 2.06637 0.00000 -0.00001 0.00000 -0.00002 2.06635 R12 2.86533 0.00001 -0.00001 0.00004 0.00003 2.86536 R13 2.68529 0.00001 -0.00002 -0.00002 -0.00004 2.68525 R14 2.06145 -0.00001 -0.00001 -0.00001 -0.00002 2.06143 R15 2.05701 -0.00001 -0.00001 -0.00002 -0.00003 2.05698 R16 2.05982 -0.00001 -0.00001 -0.00002 -0.00002 2.05980 R17 2.05399 -0.00001 -0.00001 -0.00001 -0.00002 2.05396 R18 2.05878 -0.00001 -0.00001 -0.00004 -0.00005 2.05873 R19 2.05915 0.00000 -0.00001 -0.00001 -0.00002 2.05913 R20 2.45578 0.00003 0.00001 0.00006 0.00007 2.45585 R21 1.81055 -0.00002 -0.00002 -0.00004 -0.00006 1.81049 A1 1.89510 0.00000 0.00001 0.00000 0.00001 1.89510 A2 1.89414 0.00000 0.00001 0.00002 0.00003 1.89417 A3 1.90472 0.00000 -0.00001 -0.00001 -0.00003 1.90469 A4 1.90526 0.00000 0.00001 -0.00001 -0.00001 1.90525 A5 1.92860 0.00001 -0.00002 0.00002 0.00000 1.92860 A6 1.93526 0.00000 0.00001 -0.00001 0.00000 1.93526 A7 1.94334 -0.00001 -0.00002 -0.00015 -0.00016 1.94317 A8 1.93978 0.00001 -0.00004 0.00008 0.00003 1.93981 A9 1.88716 -0.00001 0.00002 0.00000 0.00002 1.88718 A10 1.97335 -0.00001 -0.00003 -0.00002 -0.00006 1.97330 A11 1.91115 0.00000 0.00007 0.00001 0.00008 1.91123 A12 1.80194 0.00000 0.00001 0.00011 0.00012 1.80206 A13 1.86604 -0.00001 0.00000 -0.00004 -0.00004 1.86600 A14 1.90249 0.00000 0.00001 -0.00003 -0.00002 1.90247 A15 2.04880 0.00001 0.00001 -0.00006 -0.00005 2.04874 A16 1.86803 0.00000 0.00001 0.00008 0.00009 1.86812 A17 1.90347 0.00000 -0.00004 0.00004 0.00000 1.90347 A18 1.86782 0.00000 0.00001 0.00002 0.00004 1.86786 A19 1.88828 0.00000 -0.00002 -0.00003 -0.00006 1.88822 A20 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A21 1.97528 -0.00001 0.00000 -0.00009 -0.00009 1.97519 A22 1.89720 0.00000 -0.00001 0.00000 -0.00001 1.89720 A23 1.90355 0.00000 0.00002 0.00001 0.00003 1.90358 A24 1.87045 0.00001 0.00002 0.00011 0.00013 1.87058 A25 1.92191 0.00000 -0.00001 0.00001 0.00000 1.92191 A26 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A27 1.93360 0.00000 0.00000 0.00003 0.00003 1.93363 A28 1.89120 0.00000 0.00000 -0.00002 -0.00002 1.89118 A29 1.89510 0.00000 0.00000 -0.00002 -0.00002 1.89509 A30 1.89729 0.00000 0.00000 0.00000 0.00000 1.89730 A31 1.95026 0.00000 0.00000 0.00006 0.00006 1.95032 A32 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A33 1.92583 0.00000 0.00000 0.00001 0.00000 1.92584 A34 1.88423 0.00000 0.00000 0.00000 0.00001 1.88423 A35 1.91285 0.00000 0.00000 -0.00005 -0.00006 1.91280 A36 1.88897 0.00000 0.00000 -0.00002 -0.00001 1.88896 A37 1.97724 -0.00001 0.00004 -0.00005 -0.00001 1.97723 A38 1.89024 0.00003 0.00002 0.00026 0.00027 1.89052 D1 -1.00511 0.00000 0.00007 0.00004 0.00010 -1.00501 D2 1.21180 0.00000 -0.00002 -0.00005 -0.00007 1.21173 D3 -3.10534 0.00000 -0.00002 0.00012 0.00009 -3.10525 D4 1.07753 0.00000 0.00006 0.00004 0.00010 1.07763 D5 -2.98874 0.00000 -0.00003 -0.00005 -0.00008 -2.98882 D6 -1.02270 0.00000 -0.00003 0.00012 0.00009 -1.02261 D7 -3.09065 0.00000 0.00006 0.00002 0.00009 -3.09056 D8 -0.87374 0.00000 -0.00003 -0.00006 -0.00009 -0.87383 D9 1.09230 0.00000 -0.00003 0.00011 0.00008 1.09238 D10 1.50842 0.00001 -0.00010 0.00004 -0.00006 1.50836 D11 -0.50523 0.00001 -0.00011 -0.00002 -0.00013 -0.50537 D12 -2.63117 0.00000 -0.00014 0.00002 -0.00012 -2.63129 D13 -0.69006 0.00000 0.00000 0.00007 0.00007 -0.68998 D14 -2.70371 0.00000 -0.00001 0.00001 0.00000 -2.70371 D15 1.45354 0.00000 -0.00004 0.00005 0.00001 1.45355 D16 -2.68873 -0.00001 -0.00004 -0.00005 -0.00008 -2.68882 D17 1.58080 0.00000 -0.00005 -0.00011 -0.00016 1.58064 D18 -0.54513 -0.00001 -0.00008 -0.00007 -0.00015 -0.54528 D19 -3.08514 0.00000 0.00003 0.00001 0.00004 -3.08510 D20 -1.00557 0.00000 0.00003 0.00005 0.00009 -1.00548 D21 1.06512 0.00000 0.00003 0.00004 0.00007 1.06519 D22 -0.88476 0.00000 -0.00006 -0.00014 -0.00020 -0.88496 D23 1.19481 0.00000 -0.00005 -0.00010 -0.00015 1.19466 D24 -3.01769 0.00000 -0.00005 -0.00012 -0.00017 -3.01785 D25 1.17867 0.00000 0.00001 -0.00008 -0.00006 1.17861 D26 -3.02494 0.00000 0.00002 -0.00004 -0.00002 -3.02496 D27 -0.95425 0.00000 0.00002 -0.00005 -0.00003 -0.95429 D28 1.04629 -0.00001 0.00023 -0.00020 0.00004 1.04632 D29 -1.07397 0.00000 0.00019 -0.00002 0.00017 -1.07379 D30 3.10287 0.00000 0.00020 -0.00006 0.00014 3.10301 D31 1.22841 0.00000 0.00005 -0.00107 -0.00102 1.22739 D32 -2.98016 0.00000 0.00003 -0.00109 -0.00106 -2.98122 D33 -0.88303 0.00000 0.00005 -0.00100 -0.00096 -0.88398 D34 -2.93043 -0.00001 0.00003 -0.00113 -0.00110 -2.93153 D35 -0.85581 -0.00001 0.00000 -0.00115 -0.00115 -0.85696 D36 1.24132 0.00000 0.00002 -0.00107 -0.00104 1.24028 D37 -0.91535 0.00000 0.00002 -0.00100 -0.00098 -0.91632 D38 1.15927 0.00000 0.00000 -0.00102 -0.00102 1.15825 D39 -3.02678 0.00000 0.00002 -0.00094 -0.00092 -3.02770 D40 1.12677 0.00000 -0.00002 -0.00011 -0.00013 1.12664 D41 -3.07072 0.00000 -0.00002 -0.00013 -0.00015 -3.07087 D42 -0.96997 0.00000 -0.00002 -0.00011 -0.00013 -0.97010 D43 -3.08723 0.00000 -0.00005 -0.00015 -0.00020 -3.08743 D44 -1.00154 0.00000 -0.00006 -0.00017 -0.00022 -1.00176 D45 1.09921 0.00000 -0.00005 -0.00015 -0.00020 1.09901 D46 -1.03221 0.00000 -0.00003 -0.00007 -0.00010 -1.03230 D47 1.05348 0.00000 -0.00003 -0.00009 -0.00012 1.05337 D48 -3.12895 0.00000 -0.00003 -0.00007 -0.00010 -3.12904 D49 1.39388 0.00001 0.00020 0.00145 0.00165 1.39553 D50 -0.70889 0.00001 0.00022 0.00155 0.00176 -0.70713 D51 -2.75977 0.00001 0.00021 0.00148 0.00168 -2.75809 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-7.499324D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151930 -0.256235 1.138749 2 1 0 -2.076567 -1.086867 1.840348 3 1 0 -2.090249 0.675737 1.696894 4 1 0 -3.119223 -0.311047 0.639812 5 6 0 -1.018071 -0.349858 0.133038 6 6 0 0.349466 -0.346405 0.831058 7 1 0 0.573301 -1.382408 1.096961 8 1 0 0.270559 0.213310 1.764455 9 6 0 1.535488 0.238938 0.055674 10 1 0 1.396354 1.321212 -0.014950 11 6 0 2.834816 -0.037520 0.786722 12 1 0 3.024284 -1.111215 0.822139 13 1 0 3.665830 0.440404 0.271109 14 1 0 2.792434 0.341547 1.807802 15 6 0 -1.208084 -1.535923 -0.798663 16 1 0 -0.373468 -1.645627 -1.486235 17 1 0 -1.273905 -2.445361 -0.202462 18 1 0 -2.134528 -1.430132 -1.362435 19 8 0 -1.111788 0.814826 -0.776707 20 8 0 -1.018826 1.955904 -0.161726 21 8 0 1.667809 -0.298453 -1.253092 22 1 0 1.039832 0.144351 -1.825340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089895 0.000000 3 H 1.088072 1.768485 0.000000 4 H 1.089769 1.769270 1.774810 0.000000 5 C 1.518505 2.139744 2.155703 2.161751 0.000000 6 C 2.521862 2.729942 2.783281 3.474136 1.535382 7 H 2.949051 2.767990 3.419120 3.871890 2.127856 8 H 2.545670 2.684255 2.406620 3.609764 2.153891 9 C 3.874958 4.241434 4.003794 4.723349 2.621703 10 H 4.050886 4.615426 3.937441 4.845968 2.940037 11 C 5.003938 5.131563 5.058993 5.962128 3.920407 12 H 5.255894 5.201540 5.487881 6.198079 4.170750 13 H 5.923212 6.145746 5.934702 6.836487 4.752105 14 H 5.025109 5.074308 4.895363 6.061169 4.219339 15 C 2.506394 2.814301 3.449269 2.687375 1.520172 16 H 3.461775 3.778745 4.297485 3.720262 2.171769 17 H 2.713310 2.581248 3.743691 2.944472 2.137556 18 H 2.763017 3.221647 3.714316 2.496191 2.156366 19 O 2.428588 3.375828 2.663725 2.702574 1.480847 20 O 2.805124 3.792832 2.498248 3.192678 2.324527 21 O 4.507005 4.920500 4.875906 5.147709 3.022904 22 H 4.374202 4.966398 4.741931 4.856140 2.883479 6 7 8 9 10 6 C 0.000000 7 H 1.092752 0.000000 8 H 1.091209 1.755995 0.000000 9 C 1.533133 2.153798 2.126178 0.000000 10 H 2.143047 3.036992 2.379316 1.093464 0.000000 11 C 2.504863 2.649419 2.755774 1.516282 2.134948 12 H 2.782025 2.481207 3.197706 2.151022 3.044269 13 H 3.454111 3.683532 3.716116 2.150664 2.451158 14 H 2.719449 2.898597 2.525505 2.158795 2.496239 15 C 2.548902 2.605818 3.437408 3.377456 3.944682 16 H 2.753263 2.763794 3.799659 3.094056 3.754875 17 H 2.847650 2.496105 3.650023 3.894199 4.620878 18 H 3.486561 3.658312 4.273499 4.273857 4.674692 19 O 2.463459 3.343350 2.954693 2.834180 2.669733 20 O 2.856304 3.906852 2.899883 3.085410 2.501494 21 O 2.466578 2.809920 3.364491 1.420974 2.056696 22 H 2.788171 3.329938 3.671943 1.947521 2.188521 11 12 13 14 15 11 C 0.000000 12 H 1.090859 0.000000 13 H 1.088509 1.767127 0.000000 14 H 1.089997 1.770820 1.770316 0.000000 15 C 4.593875 4.551957 5.367058 5.130565 0.000000 16 H 4.247991 4.142330 4.873983 4.982216 1.086911 17 H 4.863925 4.615645 5.740461 5.323827 1.089434 18 H 5.590405 5.611365 6.309638 6.120802 1.089647 19 O 4.329721 4.834566 4.905481 4.706021 2.352822 20 O 4.441154 5.169328 4.942680 4.583765 3.554485 21 O 2.364494 2.609059 2.619387 3.323170 3.163636 22 H 3.174572 3.538875 3.373219 4.038592 2.988396 16 17 18 19 20 16 H 0.000000 17 H 1.760238 0.000000 18 H 1.778510 1.765474 0.000000 19 O 2.665028 3.314341 2.535530 0.000000 20 O 3.891252 4.408839 3.761879 1.299578 0.000000 21 O 2.456836 3.790345 3.968680 3.031912 3.673039 22 H 2.305739 3.833240 3.573492 2.485686 3.207399 21 22 21 O 0.000000 22 H 0.958070 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 6 0 -2.155185 -0.149100 1.146653 2 1 0 -2.078014 -0.904042 1.928943 3 1 0 -2.100317 0.834895 1.607788 4 1 0 -3.120400 -0.259452 0.652913 5 6 0 -1.017287 -0.337761 0.159003 6 6 0 0.347723 -0.256151 0.857205 7 1 0 0.575976 -1.258677 1.227272 8 1 0 0.262600 0.394703 1.728917 9 6 0 1.533446 0.254253 0.030136 10 1 0 1.388959 1.323041 -0.150084 11 6 0 2.831581 0.060361 0.789321 12 1 0 3.026482 -1.003178 0.933798 13 1 0 3.661936 0.488229 0.230490 14 1 0 2.783607 0.540570 1.766660 15 6 0 -1.197840 -1.613051 -0.648438 16 1 0 -0.360228 -1.787167 -1.318859 17 1 0 -1.261068 -2.457837 0.036547 18 1 0 -2.122810 -1.569964 -1.222811 19 8 0 -1.113802 0.728347 -0.864229 20 8 0 -1.028940 1.926296 -0.367620 21 8 0 1.673201 -0.412082 -1.217115 22 1 0 1.044977 -0.032928 -1.833131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2980319 1.1258692 1.0635836 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 514.1162470864 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 = 514.1011534279 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001281 0.000024 0.000023 Ang= 0.15 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) = -462.049431643 A.U. after 13 cycles NFock= 13 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 6 0.000005883 -0.000000585 -0.000004328 2 1 -0.000002399 -0.000003567 0.000005437 3 1 0.000000250 -0.000000195 0.000000329 4 1 -0.000001461 -0.000001298 -0.000001563 5 6 0.000006482 -0.000009301 0.000019169 6 6 0.000002638 0.000000486 -0.000019972 7 1 0.000002716 -0.000005388 0.000002265 8 1 -0.000000753 0.000002449 0.000000911 9 6 -0.000010352 0.000024617 0.000040039 10 1 0.000003315 -0.000002576 -0.000007692 11 6 -0.000002543 0.000002321 -0.000005621 12 1 0.000002643 -0.000002160 0.000001261 13 1 0.000002158 0.000002468 -0.000002141 14 1 -0.000000259 0.000002908 -0.000000125 15 6 0.000000760 -0.000000918 -0.000002498 16 1 0.000002052 0.000003168 0.000003365 17 1 -0.000001172 -0.000005600 0.000005141 18 1 -0.000004021 -0.000001902 0.000000133 19 8 -0.000005325 0.000007296 -0.000020022 20 8 -0.000005693 0.000008039 0.000002763 21 8 -0.000007907 -0.000026344 -0.000018170 22 1 0.000012987 0.000006082 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040039 RMS 0.000009150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025119 RMS 0.000005448 Search for a local minimum. Step number 10 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 3 2 4 5 6 7 8 9 10 DE= -2.95D-07 DEPred=-7.50D-08 R= 3.93D+00 Trust test= 3.93D+00 RLast= 4.39D-03 DXMaxT set to 2.30D-01 ITU= 0 0 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00249 0.00372 0.00401 0.00409 0.00447 Eigenvalues --- 0.00942 0.01091 0.03462 0.03997 0.04728 Eigenvalues --- 0.04765 0.04994 0.05505 0.05597 0.05645 Eigenvalues --- 0.05723 0.05806 0.05825 0.06725 0.07351 Eigenvalues --- 0.08341 0.09265 0.12891 0.15851 0.15977 Eigenvalues --- 0.15999 0.16000 0.16000 0.16008 0.16017 Eigenvalues --- 0.16095 0.16230 0.16707 0.16813 0.17430 Eigenvalues --- 0.19566 0.20534 0.26187 0.26565 0.27866 Eigenvalues --- 0.29073 0.29818 0.31205 0.31687 0.33906 Eigenvalues --- 0.33922 0.34029 0.34083 0.34102 0.34157 Eigenvalues --- 0.34177 0.34194 0.34270 0.34437 0.34957 Eigenvalues --- 0.35532 0.38542 0.40961 0.53022 0.54467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.71705292D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26545 -0.18948 -0.07058 -0.00777 0.00238 Iteration 1 RMS(Cart)= 0.00069241 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00001 -0.00002 0.00002 0.00000 2.05960 R2 2.05616 0.00000 -0.00001 0.00000 -0.00001 2.05615 R3 2.05937 0.00000 -0.00001 0.00000 -0.00001 2.05936 R4 2.86956 0.00000 0.00004 0.00001 0.00005 2.86961 R5 2.90145 0.00000 0.00004 0.00001 0.00006 2.90151 R6 2.87271 0.00000 0.00002 0.00001 0.00003 2.87274 R7 2.79839 0.00002 -0.00018 -0.00003 -0.00021 2.79819 R8 2.06500 0.00001 -0.00002 0.00002 -0.00001 2.06500 R9 2.06209 0.00000 -0.00002 0.00000 -0.00001 2.06207 R10 2.89720 0.00000 0.00000 -0.00002 -0.00002 2.89718 R11 2.06635 0.00000 -0.00001 -0.00001 -0.00002 2.06633 R12 2.86536 0.00000 0.00000 -0.00001 0.00000 2.86535 R13 2.68525 0.00002 -0.00002 0.00005 0.00003 2.68528 R14 2.06143 0.00000 -0.00001 0.00001 0.00000 2.06143 R15 2.05698 0.00000 -0.00001 0.00001 0.00000 2.05698 R16 2.05980 0.00000 -0.00001 0.00000 -0.00001 2.05979 R17 2.05396 0.00000 -0.00001 -0.00001 -0.00002 2.05395 R18 2.05873 0.00001 -0.00002 0.00001 -0.00001 2.05873 R19 2.05913 0.00000 -0.00001 0.00001 0.00000 2.05914 R20 2.45585 0.00001 0.00002 0.00006 0.00008 2.45593 R21 1.81049 -0.00001 -0.00002 -0.00002 -0.00004 1.81045 A1 1.89510 0.00000 0.00001 0.00000 0.00001 1.89511 A2 1.89417 0.00000 0.00001 0.00000 0.00001 1.89418 A3 1.90469 0.00000 -0.00001 0.00003 0.00002 1.90471 A4 1.90525 0.00000 0.00000 0.00000 0.00001 1.90526 A5 1.92860 0.00000 -0.00001 -0.00001 -0.00001 1.92859 A6 1.93526 0.00000 0.00000 -0.00003 -0.00002 1.93524 A7 1.94317 0.00000 -0.00005 -0.00006 -0.00011 1.94306 A8 1.93981 0.00000 -0.00001 -0.00006 -0.00008 1.93973 A9 1.88718 0.00000 0.00003 0.00004 0.00007 1.88725 A10 1.97330 0.00000 -0.00004 0.00002 -0.00002 1.97328 A11 1.91123 0.00001 0.00005 0.00008 0.00013 1.91136 A12 1.80206 0.00000 0.00003 0.00000 0.00003 1.80209 A13 1.86600 -0.00001 -0.00001 -0.00001 -0.00001 1.86599 A14 1.90247 -0.00001 0.00000 -0.00007 -0.00006 1.90240 A15 2.04874 0.00003 -0.00002 0.00011 0.00009 2.04883 A16 1.86812 0.00000 0.00003 0.00001 0.00003 1.86815 A17 1.90347 -0.00001 -0.00002 -0.00003 -0.00005 1.90342 A18 1.86786 0.00000 0.00002 -0.00002 0.00000 1.86786 A19 1.88822 0.00001 -0.00003 0.00012 0.00009 1.88831 A20 1.92779 0.00000 0.00000 -0.00002 -0.00002 1.92777 A21 1.97519 0.00000 -0.00003 -0.00005 -0.00008 1.97511 A22 1.89720 0.00000 0.00000 0.00001 0.00001 1.89720 A23 1.90358 0.00000 0.00002 0.00001 0.00003 1.90361 A24 1.87058 0.00000 0.00005 -0.00008 -0.00003 1.87055 A25 1.92191 0.00000 0.00000 0.00002 0.00002 1.92193 A26 1.92386 0.00000 0.00000 -0.00001 -0.00001 1.92385 A27 1.93363 0.00000 0.00001 -0.00001 0.00000 1.93363 A28 1.89118 0.00000 0.00000 -0.00001 -0.00001 1.89117 A29 1.89509 0.00000 0.00000 0.00000 0.00000 1.89508 A30 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A31 1.95032 -0.00001 0.00002 -0.00003 -0.00001 1.95032 A32 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A33 1.92584 0.00000 0.00000 -0.00001 -0.00001 1.92583 A34 1.88423 0.00000 0.00000 0.00002 0.00002 1.88426 A35 1.91280 0.00000 -0.00002 0.00001 0.00000 1.91279 A36 1.88896 0.00000 0.00000 0.00000 0.00000 1.88896 A37 1.97723 0.00000 0.00002 -0.00002 0.00000 1.97723 A38 1.89052 0.00000 0.00009 -0.00001 0.00008 1.89059 D1 -1.00501 0.00000 0.00006 -0.00008 -0.00002 -1.00503 D2 1.21173 0.00000 -0.00004 -0.00016 -0.00019 1.21153 D3 -3.10525 0.00000 0.00001 -0.00016 -0.00015 -3.10540 D4 1.07763 0.00000 0.00006 -0.00006 -0.00001 1.07762 D5 -2.98882 0.00000 -0.00004 -0.00014 -0.00018 -2.98900 D6 -1.02261 0.00000 0.00000 -0.00015 -0.00014 -1.02276 D7 -3.09056 0.00000 0.00005 -0.00008 -0.00003 -3.09059 D8 -0.87383 0.00000 -0.00004 -0.00016 -0.00020 -0.87403 D9 1.09238 0.00000 0.00000 -0.00016 -0.00016 1.09222 D10 1.50836 0.00000 -0.00008 -0.00041 -0.00049 1.50786 D11 -0.50537 0.00000 -0.00011 -0.00038 -0.00049 -0.50586 D12 -2.63129 -0.00001 -0.00013 -0.00038 -0.00051 -2.63180 D13 -0.68998 0.00000 0.00000 -0.00029 -0.00028 -0.69027 D14 -2.70371 0.00000 -0.00003 -0.00026 -0.00028 -2.70399 D15 1.45355 0.00000 -0.00004 -0.00026 -0.00030 1.45325 D16 -2.68882 0.00000 -0.00005 -0.00035 -0.00040 -2.68921 D17 1.58064 0.00000 -0.00008 -0.00032 -0.00040 1.58025 D18 -0.54528 0.00000 -0.00010 -0.00032 -0.00041 -0.54569 D19 -3.08510 0.00000 0.00002 0.00002 0.00004 -3.08506 D20 -1.00548 0.00000 0.00004 0.00003 0.00007 -1.00541 D21 1.06519 0.00000 0.00004 0.00003 0.00006 1.06525 D22 -0.88496 0.00000 -0.00008 -0.00010 -0.00018 -0.88515 D23 1.19466 0.00000 -0.00007 -0.00009 -0.00016 1.19450 D24 -3.01785 0.00000 -0.00007 -0.00010 -0.00017 -3.01802 D25 1.17861 0.00000 -0.00002 0.00000 -0.00002 1.17859 D26 -3.02496 0.00000 0.00000 0.00001 0.00001 -3.02495 D27 -0.95429 0.00000 -0.00001 0.00000 0.00000 -0.95429 D28 1.04632 0.00000 0.00023 -0.00019 0.00004 1.04637 D29 -1.07379 0.00000 0.00025 -0.00018 0.00006 -1.07373 D30 3.10301 -0.00001 0.00024 -0.00024 0.00000 3.10302 D31 1.22739 0.00000 -0.00022 -0.00059 -0.00081 1.22658 D32 -2.98122 0.00000 -0.00024 -0.00051 -0.00075 -2.98197 D33 -0.88398 -0.00001 -0.00021 -0.00066 -0.00086 -0.88485 D34 -2.93153 0.00000 -0.00026 -0.00054 -0.00081 -2.93234 D35 -0.85696 0.00000 -0.00028 -0.00047 -0.00075 -0.85771 D36 1.24028 0.00000 -0.00025 -0.00061 -0.00086 1.23942 D37 -0.91632 0.00000 -0.00023 -0.00056 -0.00079 -0.91711 D38 1.15825 0.00000 -0.00025 -0.00048 -0.00073 1.15752 D39 -3.02770 -0.00001 -0.00021 -0.00063 -0.00084 -3.02854 D40 1.12664 0.00000 -0.00005 -0.00015 -0.00020 1.12644 D41 -3.07087 0.00000 -0.00006 -0.00015 -0.00021 -3.07108 D42 -0.97010 -0.00001 -0.00005 -0.00016 -0.00021 -0.97031 D43 -3.08743 0.00000 -0.00009 -0.00001 -0.00009 -3.08752 D44 -1.00176 0.00000 -0.00009 -0.00001 -0.00010 -1.00186 D45 1.09901 0.00000 -0.00009 -0.00002 -0.00011 1.09891 D46 -1.03230 0.00000 -0.00004 -0.00003 -0.00006 -1.03237 D47 1.05337 0.00000 -0.00005 -0.00003 -0.00008 1.05329 D48 -3.12904 0.00000 -0.00004 -0.00004 -0.00008 -3.12912 D49 1.39553 0.00001 0.00055 0.00127 0.00183 1.39736 D50 -0.70713 0.00000 0.00060 0.00114 0.00174 -0.70539 D51 -2.75809 0.00001 0.00056 0.00117 0.00173 -2.75636 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003188 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-3.699205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151851 -0.256485 1.139036 2 1 0 -2.076317 -1.087398 1.840284 3 1 0 -2.090056 0.675263 1.697530 4 1 0 -3.119244 -0.311111 0.640282 5 6 0 -1.018206 -0.349671 0.133004 6 6 0 0.349443 -0.346432 0.830870 7 1 0 0.573110 -1.382463 1.096786 8 1 0 0.270685 0.213350 1.764232 9 6 0 1.535551 0.238611 0.055415 10 1 0 1.396321 1.320808 -0.016023 11 6 0 2.834727 -0.037191 0.786974 12 1 0 3.024267 -1.110844 0.823301 13 1 0 3.665821 0.440363 0.271150 14 1 0 2.792103 0.342697 1.807733 15 6 0 -1.208369 -1.535557 -0.798922 16 1 0 -0.373924 -1.645039 -1.486724 17 1 0 -1.273996 -2.445128 -0.202907 18 1 0 -2.134960 -1.429694 -1.362442 19 8 0 -1.112204 0.815151 -0.776356 20 8 0 -1.019155 1.956116 -0.161090 21 8 0 1.668268 -0.299758 -1.252927 22 1 0 1.041519 0.143594 -1.826056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089894 0.000000 3 H 1.088067 1.768486 0.000000 4 H 1.089766 1.769272 1.774806 0.000000 5 C 1.518531 2.139777 2.155712 2.161754 0.000000 6 C 2.521811 2.729883 2.783185 3.474099 1.535412 7 H 2.948733 2.767547 3.418712 3.871650 2.127868 8 H 2.545643 2.684427 2.406432 3.609701 2.153865 9 C 3.875086 4.241420 4.004027 4.723493 2.621787 10 H 4.051116 4.615685 3.937997 4.846053 2.939838 11 C 5.003799 5.131350 5.058675 5.962074 3.920511 12 H 5.255646 5.201034 5.487327 6.198048 4.171028 13 H 5.923186 6.145599 5.934633 6.836526 4.752194 14 H 5.024824 5.074223 4.894713 6.060894 4.219306 15 C 2.506365 2.814176 3.449257 2.687382 1.520189 16 H 3.461751 3.778635 4.297486 3.720255 2.171773 17 H 2.713226 2.581042 3.743589 2.944475 2.137570 18 H 2.762987 3.221499 3.714336 2.496186 2.156375 19 O 2.428579 3.375798 2.663809 2.702507 1.480737 20 O 2.805161 3.792896 2.498376 3.192631 2.324466 21 O 4.507402 4.920391 4.876563 5.148266 3.023316 22 H 4.376009 4.967725 4.743954 4.858141 2.885081 6 7 8 9 10 6 C 0.000000 7 H 1.092749 0.000000 8 H 1.091202 1.756008 0.000000 9 C 1.533120 2.153747 2.126165 0.000000 10 H 2.143098 3.037054 2.379670 1.093453 0.000000 11 C 2.504834 2.649651 2.755379 1.516280 2.134943 12 H 2.781917 2.481278 3.197038 2.151035 3.044274 13 H 3.454084 3.683643 3.715882 2.150651 2.451181 14 H 2.719512 2.899232 2.525108 2.158790 2.496196 15 C 2.548925 2.605919 3.437446 3.377375 3.944130 16 H 2.753341 2.764117 3.799716 3.093934 3.754062 17 H 2.847592 2.496049 3.650093 3.893937 4.620368 18 H 3.486594 3.658371 4.273501 4.273899 4.674190 19 O 2.463506 3.343419 2.954511 2.834581 2.669549 20 O 2.856356 3.906874 2.899618 3.085971 2.501836 21 O 2.466513 2.809407 3.364486 1.420991 2.056726 22 H 2.788970 3.330355 3.672767 1.947571 2.188136 11 12 13 14 15 11 C 0.000000 12 H 1.090859 0.000000 13 H 1.088508 1.767117 0.000000 14 H 1.089992 1.770815 1.770314 0.000000 15 C 4.594213 4.552713 5.367219 5.130912 0.000000 16 H 4.248567 4.143584 4.874276 4.982797 1.086902 17 H 4.864117 4.616111 5.740434 5.324265 1.089431 18 H 5.590782 5.612198 6.309897 6.121056 1.089649 19 O 4.329983 4.835158 4.905840 4.705778 2.352782 20 O 4.441228 5.169577 4.943009 4.583128 3.554492 21 O 2.364479 2.609083 2.619314 3.323160 3.163599 22 H 3.174304 3.538926 3.372434 4.038392 2.989406 16 17 18 19 20 16 H 0.000000 17 H 1.760244 0.000000 18 H 1.778501 1.765470 0.000000 19 O 2.664998 3.314278 2.535519 0.000000 20 O 3.891265 4.408814 3.761912 1.299620 0.000000 21 O 2.456622 3.789733 3.969042 3.033343 3.674686 22 H 2.306043 3.833759 3.574940 2.488249 3.209942 21 22 21 O 0.000000 22 H 0.958047 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 6 0 -2.155082 -0.147371 1.147051 2 1 0 -2.077654 -0.901081 1.930503 3 1 0 -2.100279 0.837349 1.606632 4 1 0 -3.120359 -0.258641 0.653647 5 6 0 -1.017323 -0.337385 0.159461 6 6 0 0.347755 -0.254417 0.857436 7 1 0 0.575982 -1.256208 1.229492 8 1 0 0.262636 0.398192 1.727825 9 6 0 1.533524 0.254250 0.029384 10 1 0 1.388782 1.322498 -0.153738 11 6 0 2.831497 0.062755 0.789449 12 1 0 3.026628 -1.000330 0.936920 13 1 0 3.661893 0.489271 0.229649 14 1 0 2.783154 0.545653 1.765438 15 6 0 -1.197784 -1.614129 -0.645731 16 1 0 -0.360285 -1.789228 -1.316022 17 1 0 -1.260715 -2.457732 0.040734 18 1 0 -2.122883 -1.572217 -1.219988 19 8 0 -1.114242 0.726877 -0.865495 20 8 0 -1.029507 1.925727 -0.370933 21 8 0 1.673844 -0.415432 -1.216028 22 1 0 1.046816 -0.037126 -1.833745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2978956 1.1257133 1.0634253 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 514.0980334878 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 = 514.0829398919 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000963 0.000016 -0.000057 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) = -462.049431846 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 6 0.000011377 0.000005632 -0.000012501 2 1 -0.000001570 -0.000003426 0.000004395 3 1 -0.000002258 0.000002796 0.000002490 4 1 -0.000004513 -0.000001407 -0.000001419 5 6 0.000012814 -0.000052958 0.000045012 6 6 -0.000005829 0.000016179 -0.000033277 7 1 0.000003278 -0.000005386 0.000005330 8 1 -0.000000132 0.000003921 0.000005790 9 6 -0.000014673 0.000009366 0.000038729 10 1 0.000000262 -0.000000504 -0.000005972 11 6 0.000001147 0.000003718 0.000001655 12 1 0.000001371 -0.000002124 0.000000353 13 1 0.000002929 0.000003139 -0.000002257 14 1 0.000001558 0.000003232 0.000004083 15 6 -0.000002079 0.000008395 -0.000003706 16 1 0.000003592 -0.000000083 0.000001162 17 1 0.000000457 -0.000007131 0.000004793 18 1 -0.000003935 -0.000001371 0.000000597 19 8 0.000001637 0.000056388 -0.000015749 20 8 -0.000004278 -0.000023360 -0.000012498 21 8 -0.000002080 -0.000020985 -0.000023479 22 1 0.000000926 0.000005970 -0.000003531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056388 RMS 0.000014676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043276 RMS 0.000006458 Search for a local minimum. Step number 11 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 3 2 4 5 6 7 8 9 10 11 DE= -2.03D-07 DEPred=-3.70D-08 R= 5.49D+00 Trust test= 5.49D+00 RLast= 4.15D-03 DXMaxT set to 2.30D-01 ITU= 0 0 0 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00237 0.00372 0.00381 0.00401 0.00437 Eigenvalues --- 0.00903 0.01080 0.03485 0.04218 0.04591 Eigenvalues --- 0.04760 0.04959 0.05507 0.05598 0.05643 Eigenvalues --- 0.05725 0.05806 0.05825 0.06787 0.07370 Eigenvalues --- 0.08331 0.09259 0.12877 0.15865 0.15959 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16038 Eigenvalues --- 0.16079 0.16224 0.16664 0.16925 0.17378 Eigenvalues --- 0.19637 0.20279 0.25440 0.26498 0.28978 Eigenvalues --- 0.29319 0.29962 0.31572 0.32165 0.33884 Eigenvalues --- 0.33929 0.34050 0.34085 0.34135 0.34163 Eigenvalues --- 0.34181 0.34209 0.34270 0.34506 0.34893 Eigenvalues --- 0.36310 0.37558 0.40186 0.53242 0.60451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.06915166D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31206 -0.44768 0.05857 0.05442 0.02262 Iteration 1 RMS(Cart)= 0.00023081 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00001 0.00001 0.00000 0.00001 2.05961 R2 2.05615 0.00000 0.00000 0.00000 0.00001 2.05615 R3 2.05936 0.00000 0.00000 0.00001 0.00001 2.05937 R4 2.86961 -0.00001 0.00000 -0.00002 -0.00002 2.86958 R5 2.90151 -0.00001 -0.00002 -0.00003 -0.00005 2.90146 R6 2.87274 0.00000 0.00001 -0.00001 0.00000 2.87274 R7 2.79819 0.00004 0.00005 0.00006 0.00011 2.79830 R8 2.06500 0.00001 0.00001 0.00000 0.00001 2.06501 R9 2.06207 0.00001 0.00001 0.00001 0.00001 2.06209 R10 2.89718 -0.00001 -0.00001 -0.00005 -0.00006 2.89712 R11 2.06633 0.00000 0.00000 -0.00002 -0.00001 2.06631 R12 2.86535 0.00001 0.00000 0.00002 0.00002 2.86538 R13 2.68528 0.00003 0.00003 0.00007 0.00010 2.68538 R14 2.06143 0.00000 0.00001 0.00000 0.00000 2.06143 R15 2.05698 0.00000 0.00000 0.00000 0.00001 2.05699 R16 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R17 2.05395 0.00000 0.00000 0.00000 0.00000 2.05394 R18 2.05873 0.00001 0.00001 0.00001 0.00001 2.05874 R19 2.05914 0.00000 0.00001 0.00000 0.00001 2.05914 R20 2.45593 -0.00003 -0.00001 0.00000 -0.00001 2.45591 R21 1.81045 0.00000 0.00000 0.00000 0.00000 1.81044 A1 1.89511 0.00000 -0.00001 0.00000 0.00000 1.89511 A2 1.89418 0.00000 -0.00001 -0.00001 -0.00002 1.89416 A3 1.90471 0.00000 0.00002 -0.00001 0.00001 1.90471 A4 1.90526 0.00000 0.00000 0.00000 -0.00001 1.90525 A5 1.92859 0.00000 0.00001 0.00001 0.00003 1.92862 A6 1.93524 0.00000 -0.00001 0.00000 -0.00001 1.93523 A7 1.94306 0.00000 0.00000 0.00002 0.00001 1.94307 A8 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A9 1.88725 0.00000 0.00000 -0.00004 -0.00003 1.88722 A10 1.97328 0.00000 0.00002 0.00005 0.00007 1.97334 A11 1.91136 0.00000 -0.00001 -0.00003 -0.00004 1.91131 A12 1.80209 0.00000 -0.00001 -0.00001 -0.00002 1.80207 A13 1.86599 0.00000 -0.00001 0.00002 0.00001 1.86600 A14 1.90240 0.00000 -0.00002 0.00000 -0.00002 1.90238 A15 2.04883 0.00001 0.00005 0.00000 0.00005 2.04888 A16 1.86815 0.00000 -0.00001 -0.00001 -0.00002 1.86814 A17 1.90342 0.00000 -0.00001 -0.00002 -0.00003 1.90339 A18 1.86786 0.00000 -0.00002 0.00002 0.00000 1.86786 A19 1.88831 0.00000 0.00006 -0.00001 0.00004 1.88836 A20 1.92777 0.00000 -0.00001 0.00003 0.00002 1.92779 A21 1.97511 -0.00001 -0.00001 -0.00004 -0.00005 1.97506 A22 1.89720 0.00000 0.00001 0.00000 0.00000 1.89721 A23 1.90361 0.00000 -0.00001 -0.00003 -0.00004 1.90357 A24 1.87055 0.00000 -0.00003 0.00005 0.00002 1.87057 A25 1.92193 0.00000 0.00001 -0.00002 -0.00001 1.92193 A26 1.92385 0.00000 0.00000 -0.00001 -0.00001 1.92384 A27 1.93363 0.00000 0.00000 0.00003 0.00003 1.93366 A28 1.89117 0.00000 0.00000 0.00000 -0.00001 1.89116 A29 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A30 1.89730 0.00000 0.00000 0.00000 -0.00001 1.89730 A31 1.95032 0.00000 0.00000 -0.00002 -0.00002 1.95030 A32 1.90017 0.00000 0.00000 0.00001 0.00001 1.90018 A33 1.92583 0.00000 0.00000 -0.00001 -0.00001 1.92581 A34 1.88426 0.00000 0.00000 0.00001 0.00000 1.88426 A35 1.91279 0.00000 0.00000 0.00001 0.00002 1.91281 A36 1.88896 0.00000 0.00000 0.00000 0.00000 1.88895 A37 1.97723 0.00000 0.00000 -0.00001 -0.00002 1.97721 A38 1.89059 0.00000 0.00000 0.00000 0.00000 1.89060 D1 -1.00503 0.00000 -0.00007 -0.00006 -0.00013 -1.00516 D2 1.21153 0.00000 -0.00005 0.00002 -0.00002 1.21151 D3 -3.10540 0.00000 -0.00006 -0.00001 -0.00006 -3.10547 D4 1.07762 0.00000 -0.00006 -0.00005 -0.00011 1.07751 D5 -2.98900 0.00000 -0.00004 0.00003 -0.00001 -2.98901 D6 -1.02276 0.00000 -0.00005 0.00000 -0.00005 -1.02281 D7 -3.09059 0.00000 -0.00006 -0.00005 -0.00011 -3.09070 D8 -0.87403 0.00000 -0.00004 0.00004 0.00000 -0.87403 D9 1.09222 0.00000 -0.00005 0.00001 -0.00004 1.09217 D10 1.50786 0.00000 -0.00015 -0.00004 -0.00019 1.50767 D11 -0.50586 0.00000 -0.00013 -0.00004 -0.00017 -0.50603 D12 -2.63180 0.00000 -0.00013 -0.00006 -0.00019 -2.63199 D13 -0.69027 0.00000 -0.00016 -0.00010 -0.00026 -0.69053 D14 -2.70399 0.00000 -0.00014 -0.00010 -0.00024 -2.70423 D15 1.45325 0.00000 -0.00014 -0.00012 -0.00026 1.45299 D16 -2.68921 0.00000 -0.00015 -0.00010 -0.00025 -2.68946 D17 1.58025 0.00000 -0.00013 -0.00010 -0.00023 1.58002 D18 -0.54569 0.00000 -0.00013 -0.00012 -0.00025 -0.54594 D19 -3.08506 0.00000 0.00000 -0.00011 -0.00012 -3.08518 D20 -1.00541 0.00000 -0.00001 -0.00011 -0.00011 -1.00553 D21 1.06525 0.00000 -0.00001 -0.00011 -0.00012 1.06513 D22 -0.88515 0.00000 0.00001 -0.00005 -0.00004 -0.88519 D23 1.19450 0.00000 0.00000 -0.00004 -0.00004 1.19446 D24 -3.01802 0.00000 0.00000 -0.00004 -0.00004 -3.01807 D25 1.17859 0.00000 0.00000 -0.00007 -0.00007 1.17852 D26 -3.02495 0.00000 0.00000 -0.00006 -0.00007 -3.02502 D27 -0.95429 0.00000 -0.00001 -0.00006 -0.00007 -0.95436 D28 1.04637 0.00000 -0.00019 0.00013 -0.00006 1.04630 D29 -1.07373 0.00000 -0.00019 0.00015 -0.00003 -1.07376 D30 3.10302 0.00000 -0.00020 0.00012 -0.00008 3.10293 D31 1.22658 0.00000 -0.00006 -0.00015 -0.00020 1.22638 D32 -2.98197 0.00000 -0.00002 -0.00014 -0.00016 -2.98213 D33 -0.88485 0.00000 -0.00007 -0.00007 -0.00015 -0.88499 D34 -2.93234 0.00000 -0.00004 -0.00014 -0.00018 -2.93252 D35 -0.85771 0.00000 0.00000 -0.00013 -0.00013 -0.85784 D36 1.23942 0.00000 -0.00006 -0.00007 -0.00012 1.23930 D37 -0.91711 0.00000 -0.00006 -0.00016 -0.00021 -0.91733 D38 1.15752 0.00000 -0.00002 -0.00015 -0.00017 1.15735 D39 -3.02854 0.00000 -0.00008 -0.00008 -0.00016 -3.02870 D40 1.12644 0.00000 -0.00004 0.00003 -0.00001 1.12643 D41 -3.07108 0.00000 -0.00004 0.00001 -0.00004 -3.07112 D42 -0.97031 0.00000 -0.00005 0.00002 -0.00003 -0.97034 D43 -3.08752 0.00000 0.00003 0.00003 0.00006 -3.08747 D44 -1.00186 0.00000 0.00003 0.00001 0.00003 -1.00183 D45 1.09891 0.00000 0.00002 0.00002 0.00004 1.09895 D46 -1.03237 0.00000 0.00000 0.00002 0.00002 -1.03235 D47 1.05329 0.00000 0.00000 0.00000 0.00000 1.05329 D48 -3.12912 0.00000 -0.00001 0.00001 0.00001 -3.12912 D49 1.39736 0.00000 0.00023 0.00048 0.00070 1.39806 D50 -0.70539 0.00000 0.00017 0.00054 0.00071 -0.70468 D51 -2.75636 0.00000 0.00019 0.00053 0.00072 -2.75564 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.045955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5185 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5354 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5202 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4807 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5331 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5163 -DE/DX = 0.0 ! ! R13 R(9,21) 1.421 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0909 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.09 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2996 -DE/DX = 0.0 ! ! R21 R(21,22) 0.958 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5819 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5285 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.1316 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1631 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8808 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3292 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.1383 -DE/DX = 0.0 ! ! A9 A(1,5,19) 108.1314 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.0604 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.5126 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.2522 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9132 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9996 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.3894 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0374 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0581 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.0207 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.1925 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4529 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.1653 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.7018 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.0691 -DE/DX = 0.0 ! ! A24 A(11,9,21) 107.1745 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1187 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.2283 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.7888 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.3561 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.5804 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7073 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7449 -DE/DX = 0.0 ! ! A32 A(5,15,17) 108.872 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3417 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.96 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.5949 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2292 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2867 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.3231 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.5838 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 69.4158 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.9266 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.7431 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.2573 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.5997 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.0777 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -50.0781 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 62.5795 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 86.3943 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -28.9836 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -150.7911 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -39.5494 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -154.9273 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 83.2652 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -154.0806 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 90.5415 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -31.2659 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.761 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -57.6059 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 61.0343 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -50.7152 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.4399 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.9199 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 67.528 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.3169 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.6767 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 59.9524 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -61.5202 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.7897 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 70.2778 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -170.8546 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -50.6979 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -168.0106 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -49.143 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 71.0136 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -52.5468 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 66.3208 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -173.5226 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.5404 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -175.9601 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -55.5947 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -176.9021 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -57.4026 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 62.9628 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -59.1504 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 60.349 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -179.2856 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 80.0626 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -40.416 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -157.9277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151851 -0.256485 1.139036 2 1 0 -2.076317 -1.087398 1.840284 3 1 0 -2.090056 0.675263 1.697530 4 1 0 -3.119244 -0.311111 0.640282 5 6 0 -1.018206 -0.349671 0.133004 6 6 0 0.349443 -0.346432 0.830870 7 1 0 0.573110 -1.382463 1.096786 8 1 0 0.270685 0.213350 1.764232 9 6 0 1.535551 0.238611 0.055415 10 1 0 1.396321 1.320808 -0.016023 11 6 0 2.834727 -0.037191 0.786974 12 1 0 3.024267 -1.110844 0.823301 13 1 0 3.665821 0.440363 0.271150 14 1 0 2.792103 0.342697 1.807733 15 6 0 -1.208369 -1.535557 -0.798922 16 1 0 -0.373924 -1.645039 -1.486724 17 1 0 -1.273996 -2.445128 -0.202907 18 1 0 -2.134960 -1.429694 -1.362442 19 8 0 -1.112204 0.815151 -0.776356 20 8 0 -1.019155 1.956116 -0.161090 21 8 0 1.668268 -0.299758 -1.252927 22 1 0 1.041519 0.143594 -1.826056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089894 0.000000 3 H 1.088067 1.768486 0.000000 4 H 1.089766 1.769272 1.774806 0.000000 5 C 1.518531 2.139777 2.155712 2.161754 0.000000 6 C 2.521811 2.729883 2.783185 3.474099 1.535412 7 H 2.948733 2.767547 3.418712 3.871650 2.127868 8 H 2.545643 2.684427 2.406432 3.609701 2.153865 9 C 3.875086 4.241420 4.004027 4.723493 2.621787 10 H 4.051116 4.615685 3.937997 4.846053 2.939838 11 C 5.003799 5.131350 5.058675 5.962074 3.920511 12 H 5.255646 5.201034 5.487327 6.198048 4.171028 13 H 5.923186 6.145599 5.934633 6.836526 4.752194 14 H 5.024824 5.074223 4.894713 6.060894 4.219306 15 C 2.506365 2.814176 3.449257 2.687382 1.520189 16 H 3.461751 3.778635 4.297486 3.720255 2.171773 17 H 2.713226 2.581042 3.743589 2.944475 2.137570 18 H 2.762987 3.221499 3.714336 2.496186 2.156375 19 O 2.428579 3.375798 2.663809 2.702507 1.480737 20 O 2.805161 3.792896 2.498376 3.192631 2.324466 21 O 4.507402 4.920391 4.876563 5.148266 3.023316 22 H 4.376009 4.967725 4.743954 4.858141 2.885081 6 7 8 9 10 6 C 0.000000 7 H 1.092749 0.000000 8 H 1.091202 1.756008 0.000000 9 C 1.533120 2.153747 2.126165 0.000000 10 H 2.143098 3.037054 2.379670 1.093453 0.000000 11 C 2.504834 2.649651 2.755379 1.516280 2.134943 12 H 2.781917 2.481278 3.197038 2.151035 3.044274 13 H 3.454084 3.683643 3.715882 2.150651 2.451181 14 H 2.719512 2.899232 2.525108 2.158790 2.496196 15 C 2.548925 2.605919 3.437446 3.377375 3.944130 16 H 2.753341 2.764117 3.799716 3.093934 3.754062 17 H 2.847592 2.496049 3.650093 3.893937 4.620368 18 H 3.486594 3.658371 4.273501 4.273899 4.674190 19 O 2.463506 3.343419 2.954511 2.834581 2.669549 20 O 2.856356 3.906874 2.899618 3.085971 2.501836 21 O 2.466513 2.809407 3.364486 1.420991 2.056726 22 H 2.788970 3.330355 3.672767 1.947571 2.188136 11 12 13 14 15 11 C 0.000000 12 H 1.090859 0.000000 13 H 1.088508 1.767117 0.000000 14 H 1.089992 1.770815 1.770314 0.000000 15 C 4.594213 4.552713 5.367219 5.130912 0.000000 16 H 4.248567 4.143584 4.874276 4.982797 1.086902 17 H 4.864117 4.616111 5.740434 5.324265 1.089431 18 H 5.590782 5.612198 6.309897 6.121056 1.089649 19 O 4.329983 4.835158 4.905840 4.705778 2.352782 20 O 4.441228 5.169577 4.943009 4.583128 3.554492 21 O 2.364479 2.609083 2.619314 3.323160 3.163599 22 H 3.174304 3.538926 3.372434 4.038392 2.989406 16 17 18 19 20 16 H 0.000000 17 H 1.760244 0.000000 18 H 1.778501 1.765470 0.000000 19 O 2.664998 3.314278 2.535519 0.000000 20 O 3.891265 4.408814 3.761912 1.299620 0.000000 21 O 2.456622 3.789733 3.969042 3.033343 3.674686 22 H 2.306043 3.833759 3.574940 2.488249 3.209942 21 22 21 O 0.000000 22 H 0.958047 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 6 0 -2.155082 -0.147371 1.147051 2 1 0 -2.077654 -0.901081 1.930503 3 1 0 -2.100279 0.837349 1.606632 4 1 0 -3.120359 -0.258641 0.653647 5 6 0 -1.017323 -0.337385 0.159461 6 6 0 0.347755 -0.254417 0.857436 7 1 0 0.575982 -1.256208 1.229492 8 1 0 0.262636 0.398192 1.727825 9 6 0 1.533524 0.254250 0.029384 10 1 0 1.388782 1.322498 -0.153738 11 6 0 2.831497 0.062755 0.789449 12 1 0 3.026628 -1.000330 0.936920 13 1 0 3.661893 0.489271 0.229649 14 1 0 2.783154 0.545653 1.765438 15 6 0 -1.197784 -1.614129 -0.645731 16 1 0 -0.360285 -1.789228 -1.316022 17 1 0 -1.260715 -2.457732 0.040734 18 1 0 -2.122883 -1.572217 -1.219988 19 8 0 -1.114242 0.726877 -0.865495 20 8 0 -1.029507 1.925727 -0.370933 21 8 0 1.673844 -0.415432 -1.216028 22 1 0 1.046816 -0.037126 -1.833745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2978956 1.1257133 1.0634253 ********************************************************************** 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 -- -19.37338 -19.32467 -19.25280 -10.36745 -10.34154 Alpha occ. eigenvalues -- -10.29321 -10.28825 -10.28680 -10.27430 -1.30916 Alpha occ. eigenvalues -- -1.12992 -0.99794 -0.89916 -0.86595 -0.80610 Alpha occ. eigenvalues -- -0.79642 -0.69593 -0.67755 -0.62848 -0.61032 Alpha occ. eigenvalues -- -0.59510 -0.58275 -0.54491 -0.53864 -0.50214 Alpha occ. eigenvalues -- -0.49946 -0.49247 -0.48277 -0.47602 -0.46966 Alpha occ. eigenvalues -- -0.45540 -0.44343 -0.42944 -0.41291 -0.37228 Alpha occ. eigenvalues -- -0.36406 -0.35676 Alpha virt. eigenvalues -- 0.02860 0.03527 0.03756 0.04047 0.05219 Alpha virt. eigenvalues -- 0.05400 0.05684 0.06060 0.06499 0.07400 Alpha virt. eigenvalues -- 0.08176 0.08191 0.08414 0.10291 0.11137 Alpha virt. eigenvalues -- 0.11307 0.11470 0.11996 0.12052 0.12611 Alpha virt. eigenvalues -- 0.13158 0.13355 0.13751 0.14304 0.14380 Alpha virt. eigenvalues -- 0.14494 0.14944 0.15568 0.16406 0.16739 Alpha virt. eigenvalues -- 0.16842 0.17671 0.17859 0.18555 0.19020 Alpha virt. eigenvalues -- 0.19616 0.20001 0.21163 0.21355 0.22177 Alpha virt. eigenvalues -- 0.22292 0.22896 0.23381 0.23774 0.24241 Alpha virt. eigenvalues -- 0.24488 0.25032 0.25322 0.26112 0.26374 Alpha virt. eigenvalues -- 0.26854 0.27847 0.27979 0.28209 0.28603 Alpha virt. eigenvalues -- 0.28916 0.29490 0.30299 0.31146 0.31526 Alpha virt. eigenvalues -- 0.31871 0.32539 0.32764 0.33223 0.33878 Alpha virt. eigenvalues -- 0.34260 0.34800 0.35088 0.35375 0.35839 Alpha virt. eigenvalues -- 0.36073 0.36234 0.36989 0.37542 0.37825 Alpha virt. eigenvalues -- 0.38121 0.38296 0.38885 0.39903 0.40302 Alpha virt. eigenvalues -- 0.40688 0.41015 0.41209 0.41480 0.42472 Alpha virt. eigenvalues -- 0.42800 0.43474 0.43575 0.43727 0.44385 Alpha virt. eigenvalues -- 0.44665 0.45159 0.45620 0.46056 0.46616 Alpha virt. eigenvalues -- 0.46943 0.47420 0.47889 0.48514 0.49274 Alpha virt. eigenvalues -- 0.49399 0.49592 0.50228 0.50498 0.50957 Alpha virt. eigenvalues -- 0.51521 0.52138 0.52337 0.53218 0.53610 Alpha virt. eigenvalues -- 0.53782 0.55515 0.55532 0.56082 0.56222 Alpha virt. eigenvalues -- 0.56813 0.57170 0.57394 0.57971 0.58367 Alpha virt. eigenvalues -- 0.58863 0.59308 0.60064 0.61213 0.61543 Alpha virt. eigenvalues -- 0.62184 0.62543 0.63215 0.63646 0.64362 Alpha virt. eigenvalues -- 0.64781 0.65640 0.66556 0.66701 0.68204 Alpha virt. eigenvalues -- 0.69235 0.69460 0.70214 0.70958 0.71843 Alpha virt. eigenvalues -- 0.72425 0.72796 0.73729 0.74559 0.74993 Alpha virt. eigenvalues -- 0.75402 0.76173 0.77263 0.77762 0.78392 Alpha virt. eigenvalues -- 0.78612 0.78815 0.79458 0.80035 0.80554 Alpha virt. eigenvalues -- 0.81460 0.81907 0.82554 0.83190 0.83977 Alpha virt. eigenvalues -- 0.84428 0.84776 0.85232 0.86516 0.86836 Alpha virt. eigenvalues -- 0.87555 0.88537 0.88738 0.89281 0.89849 Alpha virt. eigenvalues -- 0.90301 0.90465 0.90994 0.92142 0.93066 Alpha virt. eigenvalues -- 0.93232 0.93875 0.94315 0.94637 0.95303 Alpha virt. eigenvalues -- 0.95976 0.96744 0.97306 0.97532 0.98324 Alpha virt. eigenvalues -- 0.98960 0.99328 1.00135 1.00243 1.00651 Alpha virt. eigenvalues -- 1.02120 1.02395 1.03074 1.03806 1.04395 Alpha virt. eigenvalues -- 1.05872 1.06112 1.06578 1.07175 1.07361 Alpha virt. eigenvalues -- 1.08079 1.09623 1.10588 1.11074 1.11349 Alpha virt. eigenvalues -- 1.11531 1.12079 1.12365 1.13423 1.13810 Alpha virt. eigenvalues -- 1.14360 1.14955 1.15551 1.16383 1.17313 Alpha virt. eigenvalues -- 1.17705 1.18828 1.19921 1.21109 1.21337 Alpha virt. eigenvalues -- 1.22373 1.22583 1.22966 1.23509 1.24316 Alpha virt. eigenvalues -- 1.24986 1.25371 1.26794 1.27066 1.27291 Alpha virt. eigenvalues -- 1.28205 1.29159 1.29959 1.30699 1.31899 Alpha virt. eigenvalues -- 1.32111 1.33100 1.34070 1.35530 1.36044 Alpha virt. eigenvalues -- 1.36123 1.36597 1.38432 1.38928 1.39261 Alpha virt. eigenvalues -- 1.40234 1.40495 1.41738 1.42298 1.43055 Alpha virt. eigenvalues -- 1.43841 1.44561 1.44775 1.45482 1.46423 Alpha virt. eigenvalues -- 1.47647 1.48780 1.49230 1.49735 1.50640 Alpha virt. eigenvalues -- 1.51204 1.51419 1.52028 1.53306 1.54174 Alpha virt. eigenvalues -- 1.54708 1.54961 1.55447 1.55829 1.56847 Alpha virt. eigenvalues -- 1.57383 1.57791 1.57964 1.59409 1.59782 Alpha virt. eigenvalues -- 1.60331 1.60966 1.61717 1.62459 1.62613 Alpha virt. eigenvalues -- 1.63529 1.64010 1.64789 1.65080 1.66083 Alpha virt. eigenvalues -- 1.66445 1.67712 1.68401 1.69002 1.69863 Alpha virt. eigenvalues -- 1.70289 1.71129 1.71551 1.72434 1.72791 Alpha virt. eigenvalues -- 1.73609 1.74328 1.74574 1.75353 1.76209 Alpha virt. eigenvalues -- 1.77731 1.78196 1.78717 1.79192 1.80159 Alpha virt. eigenvalues -- 1.81242 1.82005 1.83022 1.84087 1.84910 Alpha virt. eigenvalues -- 1.85830 1.85976 1.87141 1.88002 1.88201 Alpha virt. eigenvalues -- 1.89035 1.89773 1.91859 1.92340 1.92762 Alpha virt. eigenvalues -- 1.94150 1.95050 1.96160 1.96734 1.96982 Alpha virt. eigenvalues -- 1.97841 1.98969 2.00319 2.01395 2.01790 Alpha virt. eigenvalues -- 2.02963 2.04422 2.04709 2.06370 2.06639 Alpha virt. eigenvalues -- 2.08612 2.08942 2.09721 2.10176 2.10964 Alpha virt. eigenvalues -- 2.12650 2.13122 2.13288 2.14471 2.16064 Alpha virt. eigenvalues -- 2.17146 2.17459 2.18522 2.19169 2.19950 Alpha virt. eigenvalues -- 2.20432 2.22309 2.22546 2.23565 2.24653 Alpha virt. eigenvalues -- 2.25111 2.25674 2.27444 2.27795 2.30907 Alpha virt. eigenvalues -- 2.31180 2.33142 2.34675 2.35125 2.36358 Alpha virt. eigenvalues -- 2.37062 2.39875 2.40597 2.41390 2.41929 Alpha virt. eigenvalues -- 2.44036 2.44872 2.47534 2.48070 2.48720 Alpha virt. eigenvalues -- 2.49694 2.51339 2.54353 2.54907 2.56178 Alpha virt. eigenvalues -- 2.56543 2.58428 2.59801 2.61595 2.63786 Alpha virt. eigenvalues -- 2.65704 2.68386 2.68934 2.71404 2.72528 Alpha virt. eigenvalues -- 2.74096 2.76759 2.78140 2.79695 2.81466 Alpha virt. eigenvalues -- 2.82371 2.85418 2.87608 2.89850 2.93847 Alpha virt. eigenvalues -- 2.94577 2.96639 2.97096 2.98534 3.02160 Alpha virt. eigenvalues -- 3.02594 3.03818 3.04936 3.08263 3.10477 Alpha virt. eigenvalues -- 3.11944 3.13743 3.18206 3.20419 3.22950 Alpha virt. eigenvalues -- 3.23949 3.25018 3.27045 3.29820 3.31919 Alpha virt. eigenvalues -- 3.33184 3.33903 3.34877 3.35561 3.36526 Alpha virt. eigenvalues -- 3.37796 3.38557 3.41749 3.42181 3.43499 Alpha virt. eigenvalues -- 3.45342 3.46505 3.47294 3.48584 3.49527 Alpha virt. eigenvalues -- 3.50095 3.51292 3.52240 3.52666 3.54157 Alpha virt. eigenvalues -- 3.54617 3.56516 3.57617 3.58066 3.58731 Alpha virt. eigenvalues -- 3.60237 3.60635 3.61887 3.62444 3.64610 Alpha virt. eigenvalues -- 3.65067 3.65952 3.66951 3.68683 3.69107 Alpha virt. eigenvalues -- 3.69893 3.71159 3.71963 3.72891 3.74736 Alpha virt. eigenvalues -- 3.75368 3.76509 3.77059 3.78123 3.79682 Alpha virt. eigenvalues -- 3.80969 3.81968 3.83967 3.84855 3.85830 Alpha virt. eigenvalues -- 3.87182 3.89135 3.89901 3.91776 3.92877 Alpha virt. eigenvalues -- 3.93677 3.94350 3.95737 3.96038 3.97199 Alpha virt. eigenvalues -- 3.98479 3.99111 4.00415 4.02335 4.03695 Alpha virt. eigenvalues -- 4.04677 4.05311 4.06440 4.06707 4.08603 Alpha virt. eigenvalues -- 4.09148 4.09724 4.11188 4.12967 4.14015 Alpha virt. eigenvalues -- 4.15750 4.15823 4.17046 4.18178 4.18947 Alpha virt. eigenvalues -- 4.20449 4.22094 4.23749 4.24973 4.25962 Alpha virt. eigenvalues -- 4.28423 4.28684 4.32049 4.34566 4.35751 Alpha virt. eigenvalues -- 4.36688 4.38072 4.40385 4.40818 4.41924 Alpha virt. eigenvalues -- 4.43623 4.44880 4.45677 4.46739 4.47976 Alpha virt. eigenvalues -- 4.49714 4.50795 4.52425 4.54025 4.55551 Alpha virt. eigenvalues -- 4.57043 4.59280 4.59597 4.60560 4.61206 Alpha virt. eigenvalues -- 4.62385 4.62978 4.65356 4.66243 4.67559 Alpha virt. eigenvalues -- 4.69009 4.70419 4.70477 4.72804 4.73243 Alpha virt. eigenvalues -- 4.76876 4.78877 4.79716 4.81388 4.82094 Alpha virt. eigenvalues -- 4.82986 4.83572 4.85656 4.85791 4.87587 Alpha virt. eigenvalues -- 4.90825 4.91551 4.92924 4.94417 4.96109 Alpha virt. eigenvalues -- 4.96282 4.98454 5.00204 5.01099 5.02117 Alpha virt. eigenvalues -- 5.04656 5.06452 5.07081 5.08859 5.09974 Alpha virt. eigenvalues -- 5.11654 5.12073 5.14969 5.15442 5.18873 Alpha virt. eigenvalues -- 5.19464 5.20439 5.20891 5.22131 5.23628 Alpha virt. eigenvalues -- 5.24151 5.26250 5.27727 5.28852 5.30081 Alpha virt. eigenvalues -- 5.32478 5.33493 5.35959 5.37251 5.39121 Alpha virt. eigenvalues -- 5.39721 5.40072 5.41491 5.44934 5.45583 Alpha virt. eigenvalues -- 5.47570 5.49873 5.50107 5.53597 5.54982 Alpha virt. eigenvalues -- 5.57786 5.60323 5.62978 5.65523 5.66159 Alpha virt. eigenvalues -- 5.68891 5.69901 5.76088 5.81403 5.82168 Alpha virt. eigenvalues -- 5.84983 5.85565 5.88114 5.90147 5.91627 Alpha virt. eigenvalues -- 5.93253 5.95259 5.96022 5.97829 6.00622 Alpha virt. eigenvalues -- 6.02289 6.03778 6.06782 6.06827 6.10522 Alpha virt. eigenvalues -- 6.11936 6.14355 6.27185 6.30900 6.33995 Alpha virt. eigenvalues -- 6.38068 6.38684 6.44683 6.48051 6.50877 Alpha virt. eigenvalues -- 6.55340 6.56799 6.59972 6.60677 6.62452 Alpha virt. eigenvalues -- 6.63912 6.68275 6.68565 6.70641 6.73501 Alpha virt. eigenvalues -- 6.74779 6.76631 6.80804 6.83572 6.87373 Alpha virt. eigenvalues -- 6.88027 6.95200 7.03010 7.05851 7.06371 Alpha virt. eigenvalues -- 7.09283 7.19348 7.20556 7.22578 7.23198 Alpha virt. eigenvalues -- 7.27578 7.33591 7.37413 7.45629 7.49090 Alpha virt. eigenvalues -- 7.53763 7.65358 7.86253 7.94029 8.01173 Alpha virt. eigenvalues -- 8.28593 8.42936 13.85925 16.02597 16.40147 Alpha virt. eigenvalues -- 17.69983 17.89595 18.09648 18.33940 18.73054 Alpha virt. eigenvalues -- 19.56856 Beta occ. eigenvalues -- -19.36452 -19.30791 -19.25272 -10.36777 -10.34152 Beta occ. eigenvalues -- -10.29301 -10.28805 -10.28680 -10.27428 -1.28063 Beta occ. eigenvalues -- -1.12967 -0.97573 -0.88768 -0.85722 -0.80496 Beta occ. eigenvalues -- -0.79562 -0.69475 -0.66784 -0.62443 -0.59274 Beta occ. eigenvalues -- -0.57836 -0.56970 -0.54111 -0.50885 -0.50006 Beta occ. eigenvalues -- -0.49838 -0.48834 -0.47624 -0.47417 -0.46480 Beta occ. eigenvalues -- -0.45407 -0.43690 -0.42448 -0.40738 -0.36275 Beta occ. eigenvalues -- -0.34688 Beta virt. eigenvalues -- -0.03541 0.02866 0.03531 0.03766 0.04064 Beta virt. eigenvalues -- 0.05222 0.05401 0.05700 0.06095 0.06493 Beta virt. eigenvalues -- 0.07405 0.08183 0.08207 0.08469 0.10304 Beta virt. eigenvalues -- 0.11154 0.11341 0.11516 0.12020 0.12093 Beta virt. eigenvalues -- 0.12670 0.13215 0.13396 0.13768 0.14333 Beta virt. eigenvalues -- 0.14416 0.14534 0.14970 0.15574 0.16411 Beta virt. eigenvalues -- 0.16818 0.16867 0.17867 0.18015 0.18577 Beta virt. eigenvalues -- 0.19082 0.19735 0.20042 0.21201 0.21376 Beta virt. eigenvalues -- 0.22197 0.22652 0.23222 0.23478 0.23856 Beta virt. eigenvalues -- 0.24339 0.24542 0.25035 0.25350 0.26183 Beta virt. eigenvalues -- 0.26535 0.26943 0.28048 0.28150 0.28373 Beta virt. eigenvalues -- 0.28729 0.28944 0.29663 0.30364 0.31185 Beta virt. eigenvalues -- 0.31627 0.31935 0.32625 0.32800 0.33307 Beta virt. eigenvalues -- 0.33939 0.34333 0.34798 0.35113 0.35389 Beta virt. eigenvalues -- 0.35872 0.36104 0.36261 0.36985 0.37622 Beta virt. eigenvalues -- 0.37836 0.38158 0.38337 0.38897 0.39944 Beta virt. eigenvalues -- 0.40310 0.40715 0.41060 0.41222 0.41490 Beta virt. eigenvalues -- 0.42486 0.42862 0.43500 0.43602 0.43749 Beta virt. eigenvalues -- 0.44425 0.44669 0.45186 0.45658 0.46096 Beta virt. eigenvalues -- 0.46698 0.46981 0.47418 0.47917 0.48551 Beta virt. eigenvalues -- 0.49284 0.49426 0.49593 0.50319 0.50522 Beta virt. eigenvalues -- 0.51005 0.51534 0.52168 0.52358 0.53231 Beta virt. eigenvalues -- 0.53666 0.53796 0.55540 0.55567 0.56137 Beta virt. eigenvalues -- 0.56252 0.56828 0.57185 0.57429 0.57978 Beta virt. eigenvalues -- 0.58380 0.58897 0.59332 0.60090 0.61278 Beta virt. eigenvalues -- 0.61560 0.62201 0.62551 0.63236 0.63670 Beta virt. eigenvalues -- 0.64471 0.64867 0.65759 0.66601 0.66730 Beta virt. eigenvalues -- 0.68284 0.69334 0.69488 0.70254 0.71011 Beta virt. eigenvalues -- 0.71918 0.72500 0.72815 0.73766 0.74676 Beta virt. eigenvalues -- 0.75046 0.75437 0.76225 0.77294 0.77800 Beta virt. eigenvalues -- 0.78467 0.78643 0.78943 0.79547 0.80086 Beta virt. eigenvalues -- 0.80709 0.81533 0.81989 0.82578 0.83325 Beta virt. eigenvalues -- 0.84052 0.84506 0.84807 0.85293 0.86606 Beta virt. eigenvalues -- 0.86928 0.87594 0.88601 0.88841 0.89458 Beta virt. eigenvalues -- 0.89907 0.90433 0.90532 0.91097 0.92196 Beta virt. eigenvalues -- 0.93118 0.93318 0.93964 0.94340 0.94698 Beta virt. eigenvalues -- 0.95341 0.96096 0.96794 0.97392 0.97586 Beta virt. eigenvalues -- 0.98348 0.98992 0.99412 1.00177 1.00325 Beta virt. eigenvalues -- 1.00699 1.02221 1.02475 1.03136 1.03872 Beta virt. eigenvalues -- 1.04616 1.05912 1.06155 1.06623 1.07287 Beta virt. eigenvalues -- 1.07456 1.08142 1.09641 1.10612 1.11108 Beta virt. eigenvalues -- 1.11384 1.11597 1.12107 1.12425 1.13501 Beta virt. eigenvalues -- 1.13866 1.14419 1.14977 1.15633 1.16416 Beta virt. eigenvalues -- 1.17378 1.17723 1.18958 1.20029 1.21176 Beta virt. eigenvalues -- 1.21375 1.22400 1.22612 1.23002 1.23585 Beta virt. eigenvalues -- 1.24370 1.24999 1.25444 1.26798 1.27087 Beta virt. eigenvalues -- 1.27434 1.28244 1.29213 1.30022 1.30754 Beta virt. eigenvalues -- 1.31942 1.32164 1.33133 1.34226 1.35561 Beta virt. eigenvalues -- 1.36141 1.36195 1.36668 1.38489 1.38986 Beta virt. eigenvalues -- 1.39307 1.40270 1.40567 1.41766 1.42461 Beta virt. eigenvalues -- 1.43091 1.43903 1.44678 1.44828 1.45635 Beta virt. eigenvalues -- 1.46482 1.47682 1.48862 1.49336 1.49830 Beta virt. eigenvalues -- 1.50724 1.51304 1.51549 1.52212 1.53349 Beta virt. eigenvalues -- 1.54237 1.54814 1.55021 1.55472 1.55911 Beta virt. eigenvalues -- 1.56899 1.57463 1.57862 1.58021 1.59482 Beta virt. eigenvalues -- 1.59812 1.60417 1.61015 1.61798 1.62504 Beta virt. eigenvalues -- 1.62668 1.63622 1.64130 1.64819 1.65150 Beta virt. eigenvalues -- 1.66107 1.66483 1.67735 1.68525 1.69083 Beta virt. eigenvalues -- 1.69944 1.70332 1.71160 1.71583 1.72469 Beta virt. eigenvalues -- 1.72854 1.73661 1.74396 1.74662 1.75433 Beta virt. eigenvalues -- 1.76293 1.77974 1.78287 1.78805 1.79311 Beta virt. eigenvalues -- 1.80212 1.81306 1.82162 1.83084 1.84148 Beta virt. eigenvalues -- 1.84948 1.85902 1.86046 1.87238 1.88048 Beta virt. eigenvalues -- 1.88302 1.89182 1.89873 1.91944 1.92418 Beta virt. eigenvalues -- 1.92831 1.94392 1.95184 1.96235 1.96779 Beta virt. eigenvalues -- 1.97112 1.97990 1.99090 2.00453 2.01506 Beta virt. eigenvalues -- 2.01882 2.03026 2.04592 2.04802 2.06524 Beta virt. eigenvalues -- 2.06753 2.08796 2.09089 2.09892 2.10455 Beta virt. eigenvalues -- 2.11061 2.12959 2.13244 2.13366 2.14699 Beta virt. eigenvalues -- 2.16145 2.17223 2.17868 2.18673 2.19502 Beta virt. eigenvalues -- 2.20210 2.20626 2.22436 2.22910 2.24080 Beta virt. eigenvalues -- 2.25036 2.25329 2.25916 2.27839 2.28190 Beta virt. eigenvalues -- 2.31322 2.31694 2.33573 2.34859 2.35323 Beta virt. eigenvalues -- 2.36551 2.37617 2.40095 2.40898 2.41661 Beta virt. eigenvalues -- 2.42155 2.44110 2.45084 2.47871 2.48872 Beta virt. eigenvalues -- 2.49061 2.49924 2.51521 2.54526 2.55388 Beta virt. eigenvalues -- 2.56608 2.56766 2.58617 2.60031 2.62045 Beta virt. eigenvalues -- 2.64173 2.66032 2.68798 2.69331 2.71728 Beta virt. eigenvalues -- 2.72803 2.74386 2.77087 2.78231 2.79917 Beta virt. eigenvalues -- 2.81719 2.82544 2.85610 2.87816 2.90070 Beta virt. eigenvalues -- 2.94093 2.94727 2.96960 2.97220 2.98752 Beta virt. eigenvalues -- 3.02365 3.02802 3.04017 3.05308 3.08482 Beta virt. eigenvalues -- 3.10644 3.12127 3.14141 3.18396 3.20573 Beta virt. eigenvalues -- 3.23176 3.24118 3.25386 3.27377 3.29939 Beta virt. eigenvalues -- 3.32351 3.33243 3.34097 3.35093 3.35700 Beta virt. eigenvalues -- 3.36579 3.37865 3.39049 3.41873 3.42363 Beta virt. eigenvalues -- 3.43564 3.45542 3.46545 3.47418 3.48693 Beta virt. eigenvalues -- 3.49617 3.50167 3.51323 3.52300 3.52713 Beta virt. eigenvalues -- 3.54240 3.54761 3.56725 3.57663 3.58137 Beta virt. eigenvalues -- 3.58832 3.60404 3.60723 3.62045 3.62586 Beta virt. eigenvalues -- 3.64655 3.65114 3.65978 3.66988 3.68740 Beta virt. eigenvalues -- 3.69144 3.69954 3.71227 3.72029 3.72952 Beta virt. eigenvalues -- 3.74793 3.75402 3.76596 3.77117 3.78197 Beta virt. eigenvalues -- 3.79712 3.81025 3.82008 3.84013 3.84907 Beta virt. eigenvalues -- 3.85909 3.87250 3.89189 3.89962 3.91833 Beta virt. eigenvalues -- 3.92938 3.93764 3.94406 3.95852 3.96083 Beta virt. eigenvalues -- 3.97276 3.98557 3.99198 4.00460 4.02387 Beta virt. eigenvalues -- 4.03770 4.04733 4.05354 4.06589 4.06763 Beta virt. eigenvalues -- 4.08647 4.09180 4.09776 4.11239 4.13041 Beta virt. eigenvalues -- 4.14071 4.15809 4.15948 4.17072 4.18258 Beta virt. eigenvalues -- 4.18991 4.20527 4.22185 4.23851 4.25006 Beta virt. eigenvalues -- 4.26010 4.28538 4.28737 4.32114 4.34595 Beta virt. eigenvalues -- 4.35880 4.36801 4.38133 4.40475 4.40887 Beta virt. eigenvalues -- 4.42061 4.43976 4.44960 4.45778 4.46892 Beta virt. eigenvalues -- 4.48105 4.50060 4.50888 4.52484 4.54317 Beta virt. eigenvalues -- 4.55628 4.57112 4.59325 4.59714 4.61191 Beta virt. eigenvalues -- 4.61314 4.62446 4.63040 4.65754 4.66373 Beta virt. eigenvalues -- 4.67658 4.69615 4.70499 4.71006 4.73259 Beta virt. eigenvalues -- 4.73318 4.76940 4.78939 4.80068 4.81509 Beta virt. eigenvalues -- 4.82309 4.83316 4.84280 4.85921 4.86320 Beta virt. eigenvalues -- 4.87843 4.90859 4.91607 4.93249 4.94546 Beta virt. eigenvalues -- 4.96318 4.96509 4.98674 5.00516 5.01229 Beta virt. eigenvalues -- 5.02275 5.04728 5.06628 5.07121 5.08908 Beta virt. eigenvalues -- 5.10042 5.11818 5.12149 5.15022 5.15499 Beta virt. eigenvalues -- 5.18909 5.19666 5.20496 5.20972 5.22305 Beta virt. eigenvalues -- 5.23687 5.24231 5.26359 5.27768 5.28966 Beta virt. eigenvalues -- 5.30181 5.32545 5.33522 5.36021 5.37318 Beta virt. eigenvalues -- 5.39187 5.39762 5.40113 5.41528 5.45035 Beta virt. eigenvalues -- 5.45677 5.47604 5.49907 5.50135 5.53676 Beta virt. eigenvalues -- 5.55130 5.57816 5.60346 5.63019 5.65592 Beta virt. eigenvalues -- 5.66192 5.68966 5.69997 5.76125 5.81917 Beta virt. eigenvalues -- 5.82380 5.85099 5.85759 5.88246 5.90208 Beta virt. eigenvalues -- 5.91814 5.93362 5.95469 5.96192 5.98006 Beta virt. eigenvalues -- 6.00707 6.02376 6.04239 6.06998 6.08748 Beta virt. eigenvalues -- 6.10916 6.12587 6.15152 6.28033 6.33643 Beta virt. eigenvalues -- 6.36301 6.39598 6.41212 6.44962 6.48216 Beta virt. eigenvalues -- 6.52761 6.55404 6.57159 6.60341 6.61654 Beta virt. eigenvalues -- 6.64186 6.64838 6.69137 6.69689 6.71138 Beta virt. eigenvalues -- 6.74551 6.75543 6.78576 6.82175 6.83660 Beta virt. eigenvalues -- 6.92423 6.93127 6.96579 7.04064 7.06378 Beta virt. eigenvalues -- 7.09337 7.11252 7.19642 7.22237 7.23039 Beta virt. eigenvalues -- 7.26684 7.28819 7.35632 7.38381 7.47105 Beta virt. eigenvalues -- 7.50046 7.55883 7.65470 7.87317 7.94079 Beta virt. eigenvalues -- 8.02486 8.28638 8.43948 13.88648 16.03934 Beta virt. eigenvalues -- 16.40161 17.69983 17.89596 18.09663 18.33944 Beta virt. eigenvalues -- 18.73090 19.56882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.210165 0.440151 0.466268 0.459799 -0.752354 -0.042060 2 H 0.440151 0.355921 0.007435 0.007656 -0.006928 -0.028528 3 H 0.466268 0.007435 0.361980 0.007930 -0.084004 -0.041546 4 H 0.459799 0.007656 0.007930 0.380198 -0.046425 -0.007566 5 C -0.752354 -0.006928 -0.084004 -0.046425 7.046319 -0.615195 6 C -0.042060 -0.028528 -0.041546 -0.007566 -0.615195 6.804929 7 H 0.004257 0.005637 -0.001685 0.001970 -0.085663 0.357463 8 H -0.093502 -0.012901 -0.020837 -0.004649 -0.047156 0.232452 9 C -0.014564 0.005237 0.000695 0.005697 0.025611 -0.066755 10 H 0.012466 0.000435 -0.002694 0.000708 -0.020422 -0.027722 11 C -0.002425 -0.000303 0.001719 0.000141 -0.037883 0.091401 12 H -0.000890 -0.000046 -0.000264 0.000071 0.004138 -0.009763 13 H 0.001506 0.000130 0.000074 -0.000009 -0.006513 -0.003058 14 H -0.000752 -0.000234 0.000647 0.000008 0.003975 0.010537 15 C -0.101307 -0.022263 0.016232 -0.031655 -0.695828 -0.014057 16 H 0.033742 0.000803 0.003290 0.002529 -0.066188 -0.063757 17 H -0.021182 -0.003743 0.000244 -0.006094 -0.050633 0.005876 18 H -0.084241 -0.008427 -0.004280 -0.016606 -0.114396 0.049983 19 O -0.034318 -0.009422 -0.009993 -0.014968 -0.389417 0.164053 20 O 0.010550 -0.007026 0.000179 0.010011 -0.106144 -0.054896 21 O -0.009668 -0.001272 0.000176 -0.000443 0.036860 0.194581 22 H 0.000491 0.000792 0.000545 0.000136 0.003178 -0.074375 7 8 9 10 11 12 1 C 0.004257 -0.093502 -0.014564 0.012466 -0.002425 -0.000890 2 H 0.005637 -0.012901 0.005237 0.000435 -0.000303 -0.000046 3 H -0.001685 -0.020837 0.000695 -0.002694 0.001719 -0.000264 4 H 0.001970 -0.004649 0.005697 0.000708 0.000141 0.000071 5 C -0.085663 -0.047156 0.025611 -0.020422 -0.037883 0.004138 6 C 0.357463 0.232452 -0.066755 -0.027722 0.091401 -0.009763 7 H 0.515190 -0.103748 0.057468 0.036350 -0.042577 -0.024533 8 H -0.103748 0.635551 -0.020374 -0.028647 -0.003315 0.006182 9 C 0.057468 -0.020374 5.503901 0.437336 -0.348109 -0.025773 10 H 0.036350 -0.028647 0.437336 0.496541 -0.151238 -0.014733 11 C -0.042577 -0.003315 -0.348109 -0.151238 6.515515 0.414457 12 H -0.024533 0.006182 -0.025773 -0.014733 0.414457 0.382985 13 H -0.003743 0.002325 -0.038222 -0.007330 0.427597 0.001301 14 H -0.003774 -0.008858 -0.015914 -0.005686 0.410757 -0.000675 15 C -0.086966 0.062343 -0.072123 -0.022085 0.007917 0.001810 16 H -0.008668 0.004077 -0.012352 -0.001440 0.001734 -0.000305 17 H -0.012045 0.004584 -0.002763 -0.001196 0.001344 0.000320 18 H 0.002395 0.004211 -0.012581 -0.001763 -0.000047 -0.000228 19 O 0.013525 0.004293 0.030459 0.010574 0.004445 0.001135 20 O -0.005240 0.039304 0.039385 -0.046808 0.004259 -0.000111 21 O -0.040999 0.015063 -0.284873 -0.113102 0.025295 0.012297 22 H 0.014659 -0.012272 0.078390 0.004812 -0.012015 -0.001834 13 14 15 16 17 18 1 C 0.001506 -0.000752 -0.101307 0.033742 -0.021182 -0.084241 2 H 0.000130 -0.000234 -0.022263 0.000803 -0.003743 -0.008427 3 H 0.000074 0.000647 0.016232 0.003290 0.000244 -0.004280 4 H -0.000009 0.000008 -0.031655 0.002529 -0.006094 -0.016606 5 C -0.006513 0.003975 -0.695828 -0.066188 -0.050633 -0.114396 6 C -0.003058 0.010537 -0.014057 -0.063757 0.005876 0.049983 7 H -0.003743 -0.003774 -0.086966 -0.008668 -0.012045 0.002395 8 H 0.002325 -0.008858 0.062343 0.004077 0.004584 0.004211 9 C -0.038222 -0.015914 -0.072123 -0.012352 -0.002763 -0.012581 10 H -0.007330 -0.005686 -0.022085 -0.001440 -0.001196 -0.001763 11 C 0.427597 0.410757 0.007917 0.001734 0.001344 -0.000047 12 H 0.001301 -0.000675 0.001810 -0.000305 0.000320 -0.000228 13 H 0.361936 -0.007351 0.001897 0.000468 0.000117 -0.000024 14 H -0.007351 0.353916 -0.000247 0.000308 -0.000003 0.000114 15 C 0.001897 -0.000247 6.866747 0.402200 0.471844 0.469867 16 H 0.000468 0.000308 0.402200 0.414761 -0.017746 -0.022818 17 H 0.000117 -0.000003 0.471844 -0.017746 0.366851 0.022453 18 H -0.000024 0.000114 0.469867 -0.022818 0.022453 0.436312 19 O 0.001006 -0.001163 0.059459 0.009298 -0.003862 0.028829 20 O -0.000214 0.001079 0.016083 -0.000325 0.000440 -0.006487 21 O 0.018608 -0.004175 0.009077 -0.015445 0.003644 0.011254 22 H -0.004589 -0.000654 -0.012777 0.000153 -0.000870 -0.007077 19 20 21 22 1 C -0.034318 0.010550 -0.009668 0.000491 2 H -0.009422 -0.007026 -0.001272 0.000792 3 H -0.009993 0.000179 0.000176 0.000545 4 H -0.014968 0.010011 -0.000443 0.000136 5 C -0.389417 -0.106144 0.036860 0.003178 6 C 0.164053 -0.054896 0.194581 -0.074375 7 H 0.013525 -0.005240 -0.040999 0.014659 8 H 0.004293 0.039304 0.015063 -0.012272 9 C 0.030459 0.039385 -0.284873 0.078390 10 H 0.010574 -0.046808 -0.113102 0.004812 11 C 0.004445 0.004259 0.025295 -0.012015 12 H 0.001135 -0.000111 0.012297 -0.001834 13 H 0.001006 -0.000214 0.018608 -0.004589 14 H -0.001163 0.001079 -0.004175 -0.000654 15 C 0.059459 0.016083 0.009077 -0.012777 16 H 0.009298 -0.000325 -0.015445 0.000153 17 H -0.003862 0.000440 0.003644 -0.000870 18 H 0.028829 -0.006487 0.011254 -0.007077 19 O 8.770870 -0.312905 -0.007959 0.005052 20 O -0.312905 8.865182 0.001230 0.008901 21 O -0.007959 0.001230 8.823284 0.087528 22 H 0.005052 0.008901 0.087528 0.778685 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014312 0.005794 -0.005664 -0.000074 0.007107 0.013409 2 H 0.005794 0.000069 -0.001084 -0.002547 0.008099 -0.002255 3 H -0.005664 -0.001084 0.000768 0.002241 -0.010185 0.004877 4 H -0.000074 -0.002547 0.002241 0.002710 -0.008623 -0.000021 5 C 0.007107 0.008099 -0.010185 -0.008623 0.034937 0.008065 6 C 0.013409 -0.002255 0.004877 -0.000021 0.008065 0.010053 7 H 0.000359 0.000552 -0.000113 0.000004 0.003132 -0.000352 8 H -0.005101 -0.002027 0.003391 0.000259 -0.018195 -0.000728 9 C 0.001875 0.000030 -0.000689 -0.000101 0.017691 -0.011803 10 H 0.000526 0.000303 -0.000945 0.000021 0.007127 -0.003512 11 C -0.000320 0.000104 0.000090 -0.000022 -0.008352 0.006399 12 H 0.000098 0.000040 -0.000023 0.000005 0.000855 0.000029 13 H 0.000020 0.000011 -0.000018 0.000000 -0.000058 0.000526 14 H -0.000020 -0.000040 0.000084 0.000015 -0.000045 -0.000611 15 C -0.007823 -0.005859 0.005209 0.004420 -0.050083 -0.008331 16 H -0.000394 -0.000208 0.000319 0.000160 -0.010116 0.001566 17 H -0.001484 -0.000574 0.000097 0.000380 0.002672 -0.000130 18 H 0.001005 -0.000442 0.000692 0.000203 -0.009439 0.000790 19 O -0.021605 -0.000469 0.002110 0.004356 0.000324 -0.005136 20 O -0.002274 0.001633 -0.005874 -0.002017 0.025236 -0.010719 21 O -0.000151 -0.000087 0.000115 0.000023 -0.001320 0.000995 22 H 0.000248 -0.000074 0.000096 -0.000003 0.000393 -0.000713 7 8 9 10 11 12 1 C 0.000359 -0.005101 0.001875 0.000526 -0.000320 0.000098 2 H 0.000552 -0.002027 0.000030 0.000303 0.000104 0.000040 3 H -0.000113 0.003391 -0.000689 -0.000945 0.000090 -0.000023 4 H 0.000004 0.000259 -0.000101 0.000021 -0.000022 0.000005 5 C 0.003132 -0.018195 0.017691 0.007127 -0.008352 0.000855 6 C -0.000352 -0.000728 -0.011803 -0.003512 0.006399 0.000029 7 H -0.000953 -0.002136 -0.000183 -0.000648 0.001357 0.000101 8 H -0.002136 0.028141 -0.006971 -0.009860 0.000789 -0.000574 9 C -0.000183 -0.006971 0.019518 0.004655 -0.011808 -0.002191 10 H -0.000648 -0.009860 0.004655 0.021141 -0.010915 0.000190 11 C 0.001357 0.000789 -0.011808 -0.010915 0.017825 0.002109 12 H 0.000101 -0.000574 -0.002191 0.000190 0.002109 0.000264 13 H -0.000045 0.000134 -0.001273 -0.000165 0.000749 -0.000067 14 H 0.000042 -0.000141 0.000913 0.000434 -0.001142 -0.000205 15 C -0.000810 0.008994 -0.003772 -0.005319 0.001413 -0.000436 16 H 0.000298 0.000492 -0.000426 -0.000840 0.000112 -0.000019 17 H -0.000429 0.000669 -0.000454 -0.000065 0.000095 -0.000018 18 H -0.000067 0.000415 -0.000314 -0.000371 0.000104 -0.000026 19 O -0.000713 -0.007096 0.004447 0.015700 -0.000703 0.000061 20 O 0.000617 0.011338 -0.001391 -0.021716 0.003504 -0.000100 21 O -0.000337 0.000803 -0.001118 -0.000556 -0.000817 0.000366 22 H 0.000117 0.000938 -0.002453 -0.002228 0.000709 -0.000202 13 14 15 16 17 18 1 C 0.000020 -0.000020 -0.007823 -0.000394 -0.001484 0.001005 2 H 0.000011 -0.000040 -0.005859 -0.000208 -0.000574 -0.000442 3 H -0.000018 0.000084 0.005209 0.000319 0.000097 0.000692 4 H 0.000000 0.000015 0.004420 0.000160 0.000380 0.000203 5 C -0.000058 -0.000045 -0.050083 -0.010116 0.002672 -0.009439 6 C 0.000526 -0.000611 -0.008331 0.001566 -0.000130 0.000790 7 H -0.000045 0.000042 -0.000810 0.000298 -0.000429 -0.000067 8 H 0.000134 -0.000141 0.008994 0.000492 0.000669 0.000415 9 C -0.001273 0.000913 -0.003772 -0.000426 -0.000454 -0.000314 10 H -0.000165 0.000434 -0.005319 -0.000840 -0.000065 -0.000371 11 C 0.000749 -0.001142 0.001413 0.000112 0.000095 0.000104 12 H -0.000067 -0.000205 -0.000436 -0.000019 -0.000018 -0.000026 13 H -0.000023 0.000088 -0.000094 0.000002 0.000000 -0.000005 14 H 0.000088 0.000180 0.000196 0.000026 -0.000008 0.000031 15 C -0.000094 0.000196 0.046656 0.007493 -0.002632 0.004491 16 H 0.000002 0.000026 0.007493 -0.000514 0.000988 0.000433 17 H 0.000000 -0.000008 -0.002632 0.000988 -0.000029 0.000166 18 H -0.000005 0.000031 0.004491 0.000433 0.000166 0.000941 19 O 0.000073 -0.000108 0.008566 -0.001777 0.000839 0.000871 20 O -0.000019 0.000177 0.000315 0.000772 -0.000006 -0.000340 21 O 0.000180 0.000027 0.001457 0.000203 0.000162 0.000131 22 H -0.000061 0.000033 0.001722 0.000875 -0.000236 0.000237 19 20 21 22 1 C -0.021605 -0.002274 -0.000151 0.000248 2 H -0.000469 0.001633 -0.000087 -0.000074 3 H 0.002110 -0.005874 0.000115 0.000096 4 H 0.004356 -0.002017 0.000023 -0.000003 5 C 0.000324 0.025236 -0.001320 0.000393 6 C -0.005136 -0.010719 0.000995 -0.000713 7 H -0.000713 0.000617 -0.000337 0.000117 8 H -0.007096 0.011338 0.000803 0.000938 9 C 0.004447 -0.001391 -0.001118 -0.002453 10 H 0.015700 -0.021716 -0.000556 -0.002228 11 C -0.000703 0.003504 -0.000817 0.000709 12 H 0.000061 -0.000100 0.000366 -0.000202 13 H 0.000073 -0.000019 0.000180 -0.000061 14 H -0.000108 0.000177 0.000027 0.000033 15 C 0.008566 0.000315 0.001457 0.001722 16 H -0.001777 0.000772 0.000203 0.000875 17 H 0.000839 -0.000006 0.000162 -0.000236 18 H 0.000871 -0.000340 0.000131 0.000237 19 O 0.478848 -0.180641 -0.003733 -0.003790 20 O -0.180641 0.883569 0.001653 0.000904 21 O -0.003733 0.001653 0.002934 0.001055 22 H -0.003790 0.000904 0.001055 -0.000516 Mulliken charges and spin densities: 1 2 1 C -1.482131 -0.000156 2 H 0.276896 0.000968 3 H 0.297889 -0.004505 4 H 0.251563 0.001388 5 C 2.005067 -0.000781 6 C -0.861995 0.002398 7 H 0.410724 -0.000208 8 H 0.345876 0.003533 9 C 0.730223 0.004183 10 H 0.445643 -0.007043 11 C -1.308667 0.001279 12 H 0.254457 0.000256 13 H 0.254087 -0.000046 14 H 0.268145 -0.000072 15 C -1.326171 0.005769 16 H 0.335678 -0.000555 17 H 0.242420 0.000004 18 H 0.253555 -0.000494 19 O -0.318993 0.290423 20 O -0.456448 0.704619 21 O -0.760960 0.001985 22 H 0.143141 -0.002947 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.655783 -0.002304 5 C 2.005067 -0.000781 6 C -0.105396 0.005723 9 C 1.175866 -0.002861 11 C -0.531978 0.001417 15 C -0.494518 0.004724 19 O -0.318993 0.290423 20 O -0.456448 0.704619 21 O -0.617819 -0.000962 Electronic spatial extent (au): = 1324.4447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8124 Y= -1.4386 Z= 1.5860 Tot= 2.2902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0890 YY= -59.1621 ZZ= -54.9682 XY= 4.9844 XZ= 1.1579 YZ= -0.0831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0159 YY= -2.0890 ZZ= 2.1049 XY= 4.9844 XZ= 1.1579 YZ= -0.0831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6326 YYY= -1.0966 ZZZ= -12.5570 XYY= 2.1939 XXY= 4.1594 XXZ= 4.3987 XZZ= -2.4505 YZZ= 3.1283 YYZ= 1.4774 XYZ= -4.4190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.8990 YYYY= -382.2882 ZZZZ= -311.9132 XXXY= -0.3404 XXXZ= 11.2385 YYYX= -2.4882 YYYZ= -2.3697 ZZZX= -5.3326 ZZZY= -1.4406 XXYY= -236.3517 XXZZ= -236.2667 YYZZ= -116.1341 XXYZ= -3.7280 YYXZ= -2.9438 ZZXY= 2.7212 N-N= 5.140829398919D+02 E-N=-2.108266322178D+03 KE= 4.593260155309D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00296 3.33316 1.18936 1.11182 2 H(1) -0.00037 -1.64595 -0.58731 -0.54903 3 H(1) -0.00018 -0.78601 -0.28047 -0.26218 4 H(1) -0.00023 -1.01720 -0.36296 -0.33930 5 C(13) -0.00926 -10.41225 -3.71535 -3.47315 6 C(13) 0.00493 5.54193 1.97750 1.84859 7 H(1) 0.00002 0.08516 0.03039 0.02841 8 H(1) -0.00005 -0.23751 -0.08475 -0.07922 9 C(13) -0.00102 -1.14204 -0.40751 -0.38094 10 H(1) 0.00026 1.16050 0.41409 0.38710 11 C(13) 0.00119 1.34202 0.47887 0.44765 12 H(1) -0.00002 -0.09206 -0.03285 -0.03071 13 H(1) -0.00001 -0.03295 -0.01176 -0.01099 14 H(1) -0.00001 -0.02388 -0.00852 -0.00797 15 C(13) -0.00113 -1.26920 -0.45288 -0.42336 16 H(1) -0.00008 -0.36234 -0.12929 -0.12086 17 H(1) -0.00044 -1.97005 -0.70296 -0.65714 18 H(1) -0.00009 -0.39777 -0.14193 -0.13268 19 O(17) 0.03990 -24.18431 -8.62956 -8.06702 20 O(17) 0.04010 -24.30583 -8.67292 -8.10755 21 O(17) -0.00089 0.53690 0.19158 0.17909 22 H(1) -0.00002 -0.07333 -0.02617 -0.02446 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004364 -0.005344 0.009708 2 Atom -0.002898 0.001156 0.001742 3 Atom -0.005416 -0.003508 0.008923 4 Atom 0.002937 -0.000843 -0.002095 5 Atom -0.007259 0.008687 -0.001429 6 Atom 0.004006 -0.006241 0.002235 7 Atom -0.001730 0.002652 -0.000922 8 Atom -0.002746 -0.002136 0.004882 9 Atom 0.005186 0.001108 -0.006294 10 Atom 0.015634 -0.006205 -0.009429 11 Atom 0.003111 -0.001626 -0.001484 12 Atom 0.001180 -0.000306 -0.000875 13 Atom 0.002311 -0.001090 -0.001221 14 Atom 0.001569 -0.001291 -0.000278 15 Atom -0.003767 0.009081 -0.005314 16 Atom -0.003429 0.007139 -0.003710 17 Atom -0.002218 0.004526 -0.002308 18 Atom -0.003105 0.007487 -0.004383 19 Atom 1.594234 -0.813473 -0.780762 20 Atom 2.956159 -1.516597 -1.439562 21 Atom 0.008250 0.001731 -0.009982 22 Atom 0.005241 -0.002770 -0.002471 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000177 -0.016522 -0.001586 2 Atom 0.001053 -0.001783 -0.004537 3 Atom 0.003578 -0.007897 -0.006414 4 Atom 0.005800 -0.004586 -0.003534 5 Atom -0.000855 0.000736 -0.010199 6 Atom -0.006357 0.017383 -0.006837 7 Atom -0.002725 0.002228 -0.003315 8 Atom -0.003238 0.005396 -0.004320 9 Atom -0.007842 0.003896 -0.002242 10 Atom -0.004085 0.003868 -0.000027 11 Atom -0.001559 0.001946 -0.000480 12 Atom -0.001468 0.000897 -0.000550 13 Atom -0.000706 0.000560 -0.000111 14 Atom -0.000762 0.001981 -0.000425 15 Atom 0.000283 0.000259 -0.001004 16 Atom -0.002414 -0.000442 0.002283 17 Atom 0.000344 -0.000112 -0.001267 18 Atom 0.004189 0.000724 0.002307 19 Atom -0.061604 -0.236788 -0.039363 20 Atom -0.125363 -0.456639 -0.000697 21 Atom -0.015204 0.000857 -0.001168 22 Atom -0.006619 -0.005434 0.003523 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0154 -2.065 -0.737 -0.689 0.8280 0.1016 0.5515 1 C(13) Bbb -0.0053 -0.711 -0.254 -0.237 -0.1107 0.9937 -0.0169 Bcc 0.0207 2.776 0.991 0.926 -0.5497 -0.0471 0.8340 Baa -0.0037 -1.960 -0.699 -0.654 0.7768 0.3329 0.5346 2 H(1) Bbb -0.0028 -1.473 -0.526 -0.491 -0.5930 0.6725 0.4429 Bcc 0.0064 3.433 1.225 1.145 -0.2121 -0.6610 0.7198 Baa -0.0091 -4.835 -1.725 -1.613 0.9201 -0.2147 0.3275 3 H(1) Bbb -0.0062 -3.313 -1.182 -1.105 0.0630 0.9066 0.4172 Bcc 0.0153 8.148 2.907 2.718 -0.3865 -0.3632 0.8478 Baa -0.0051 -2.742 -0.978 -0.915 -0.3369 0.8262 0.4516 4 H(1) Bbb -0.0048 -2.558 -0.913 -0.853 0.5991 -0.1819 0.7798 Bcc 0.0099 5.299 1.891 1.768 0.7264 0.5332 -0.4337 Baa -0.0078 -1.049 -0.374 -0.350 -0.3286 0.4841 0.8109 5 C(13) Bbb -0.0073 -0.973 -0.347 -0.325 0.9432 0.2135 0.2547 Bcc 0.0151 2.022 0.722 0.675 -0.0498 0.8485 -0.5268 Baa -0.0143 -1.925 -0.687 -0.642 -0.6652 0.1022 0.7396 6 C(13) Bbb -0.0091 -1.222 -0.436 -0.408 0.2890 0.9486 0.1289 Bcc 0.0235 3.147 1.123 1.050 0.6884 -0.2995 0.6606 Baa -0.0036 -1.916 -0.684 -0.639 0.7583 -0.0150 -0.6517 7 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 0.5113 0.6339 0.5803 Bcc 0.0062 3.293 1.175 1.098 -0.4044 0.7733 -0.4883 Baa -0.0060 -3.194 -1.140 -1.065 0.8612 0.4413 -0.2522 8 H(1) Bbb -0.0040 -2.152 -0.768 -0.718 -0.2524 0.8020 0.5414 Bcc 0.0100 5.345 1.907 1.783 0.4412 -0.4026 0.8021 Baa -0.0075 -1.006 -0.359 -0.336 -0.3169 -0.0419 0.9475 9 C(13) Bbb -0.0048 -0.647 -0.231 -0.216 0.5477 0.8075 0.2189 Bcc 0.0123 1.653 0.590 0.551 0.7743 -0.5883 0.2330 Baa -0.0101 -5.397 -1.926 -1.800 -0.1733 -0.1743 0.9693 10 H(1) Bbb -0.0068 -3.633 -1.296 -1.212 0.1421 0.9695 0.1998 Bcc 0.0169 9.030 3.222 3.012 0.9746 -0.1723 0.1432 Baa -0.0022 -0.301 -0.107 -0.100 -0.4171 -0.4360 0.7975 11 C(13) Bbb -0.0020 -0.273 -0.097 -0.091 0.0690 0.8597 0.5061 Bcc 0.0043 0.573 0.205 0.191 0.9063 -0.2661 0.3285 Baa -0.0012 -0.646 -0.231 -0.216 -0.4607 -0.2258 0.8583 12 H(1) Bbb -0.0012 -0.644 -0.230 -0.215 0.3593 0.8368 0.4131 Bcc 0.0024 1.291 0.461 0.431 0.8116 -0.4987 0.3044 Baa -0.0013 -0.698 -0.249 -0.233 -0.1484 0.0227 0.9887 13 H(1) Bbb -0.0012 -0.657 -0.234 -0.219 0.1945 0.9809 0.0067 Bcc 0.0025 1.354 0.483 0.452 0.9696 -0.1933 0.1500 Baa -0.0016 -0.835 -0.298 -0.279 -0.5530 -0.4474 0.7029 14 H(1) Bbb -0.0014 -0.769 -0.275 -0.257 -0.0951 0.8720 0.4802 Bcc 0.0030 1.605 0.573 0.535 0.8277 -0.1987 0.5248 Baa -0.0054 -0.729 -0.260 -0.243 -0.1653 0.0713 0.9837 15 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 0.9860 -0.0088 0.1663 Bcc 0.0092 1.229 0.438 0.410 0.0205 0.9974 -0.0688 Baa -0.0042 -2.230 -0.796 -0.744 -0.1828 -0.2317 0.9555 16 H(1) Bbb -0.0039 -2.103 -0.751 -0.702 0.9609 0.1633 0.2234 Bcc 0.0081 4.333 1.546 1.445 -0.2078 0.9590 0.1928 Baa -0.0025 -1.357 -0.484 -0.453 0.1598 0.1667 0.9730 17 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.9858 -0.0780 -0.1485 Bcc 0.0048 2.546 0.908 0.849 0.0512 0.9829 -0.1768 Baa -0.0048 -2.576 -0.919 -0.859 0.1951 -0.2443 0.9499 18 H(1) Bbb -0.0045 -2.423 -0.865 -0.808 0.9262 -0.2727 -0.2604 Bcc 0.0094 4.999 1.784 1.667 0.3226 0.9306 0.1731 Baa -0.8550 61.868 22.076 20.637 0.0825 0.7473 0.6594 19 O(17) Bbb -0.7640 55.279 19.725 18.439 0.0575 -0.6641 0.7454 Bcc 1.6190 -117.147 -41.801 -39.076 0.9949 -0.0236 -0.0978 Baa -1.5248 110.333 39.370 36.803 0.0598 0.9427 0.3282 20 O(17) Bbb -1.4817 107.217 38.258 35.764 0.0872 -0.3325 0.9391 Bcc 3.0065 -217.550 -77.627 -72.567 0.9944 -0.0275 -0.1021 Baa -0.0108 0.778 0.278 0.259 0.5410 0.7022 0.4628 21 O(17) Bbb -0.0099 0.713 0.254 0.238 -0.3230 -0.3346 0.8853 Bcc 0.0206 -1.491 -0.532 -0.497 0.7765 -0.6284 0.0458 Baa -0.0066 -3.527 -1.259 -1.177 0.3754 0.8886 -0.2636 22 H(1) Bbb -0.0053 -2.814 -1.004 -0.939 0.4850 0.0540 0.8728 Bcc 0.0119 6.341 2.263 2.115 0.7898 -0.4555 -0.4108 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\10-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,-2.151851 2672,-0.256485479,1.1390358752\H,-2.0763171497,-1.0873981239,1.8402835 87\H,-2.090056179,0.6752634138,1.697530485\H,-3.1192443949,-0.31111135 87,0.6402819606\C,-1.0182056203,-0.3496706044,0.133004039\C,0.34944316 68,-0.3464316011,0.8308700708\H,0.573110451,-1.3824630639,1.0967860281 \H,0.2706851062,0.2133495305,1.7642317572\C,1.5355509097,0.2386113784, 0.0554154019\H,1.3963208604,1.3208084295,-0.016023124\C,2.8347271375,- 0.0371914666,0.7869736777\H,3.0242668246,-1.1108437661,0.8233014248\H, 3.6658214185,0.4403625758,0.2711504558\H,2.792102554,0.3426968503,1.80 7733338\C,-1.2083686034,-1.5355574643,-0.7989219495\H,-0.3739243674,-1 .6450392292,-1.4867240055\H,-1.2739963104,-2.4451280234,-0.2029069983\ H,-2.1349603336,-1.429694404,-1.3624419865\O,-1.1122039541,0.815150566 ,-0.7763564919\O,-1.0191548511,1.9561155214,-0.1610895778\O,1.66826840 52,-0.2997581944,-1.252926546\H,1.0415191975,0.1435935135,-1.826056421 6\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0494318\S2=0.754591\S2-1 =0.\S2A=0.750014\RMSD=5.113e-09\RMSF=1.468e-05\Dipole=-0.3209421,-0.62 56341,0.563425\Quadrupole=0.0354845,-1.545571,1.5100865,3.5876038,1.24 18646,-0.3999768\PG=C01 [X(C6H13O3)]\\@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 6 days 22 hours 44 minutes 35.9 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 20:11:09 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: "c5t-oh-avtz-15-f06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.1518512672,-0.256485479,1.1390358752 H,0,-2.0763171497,-1.0873981239,1.840283587 H,0,-2.090056179,0.6752634138,1.697530485 H,0,-3.1192443949,-0.3111113587,0.6402819606 C,0,-1.0182056203,-0.3496706044,0.133004039 C,0,0.3494431668,-0.3464316011,0.8308700708 H,0,0.573110451,-1.3824630639,1.0967860281 H,0,0.2706851062,0.2133495305,1.7642317572 C,0,1.5355509097,0.2386113784,0.0554154019 H,0,1.3963208604,1.3208084295,-0.016023124 C,0,2.8347271375,-0.0371914666,0.7869736777 H,0,3.0242668246,-1.1108437661,0.8233014248 H,0,3.6658214185,0.4403625758,0.2711504558 H,0,2.792102554,0.3426968503,1.807733338 C,0,-1.2083686034,-1.5355574643,-0.7989219495 H,0,-0.3739243674,-1.6450392292,-1.4867240055 H,0,-1.2739963104,-2.4451280234,-0.2029069983 H,0,-2.1349603336,-1.429694404,-1.3624419865 O,0,-1.1122039541,0.815150566,-0.7763564919 O,0,-1.0191548511,1.9561155214,-0.1610895778 O,0,1.6682684052,-0.2997581944,-1.252926546 H,0,1.0415191975,0.1435935135,-1.8260564216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5185 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5354 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5202 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4807 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5331 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5163 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.421 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0909 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.09 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2996 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.958 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5819 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5285 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.1316 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1631 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8808 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3292 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.1383 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 108.1314 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.0604 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.5126 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.2522 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9132 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.9996 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.3894 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0374 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0581 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.0207 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.1925 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.4529 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 113.1653 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.7018 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.0691 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 107.1745 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.1187 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.2283 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.7888 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.3561 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.5804 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7073 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.7449 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 108.872 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.3417 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.96 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.5949 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2292 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.2867 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.3231 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.5838 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 69.4158 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -177.9266 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.7431 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -171.2573 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.5997 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.0777 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -50.0781 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 62.5795 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 86.3943 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -28.9836 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -150.7911 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -39.5494 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -154.9273 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 83.2652 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -154.0806 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 90.5415 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -31.2659 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -176.761 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -57.6059 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 61.0343 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -50.7152 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 68.4399 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.9199 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 67.528 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.3169 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.6767 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 59.9524 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -61.5202 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 177.7897 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 70.2778 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -170.8546 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -50.6979 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -168.0106 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -49.143 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 71.0136 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -52.5468 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 66.3208 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -173.5226 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 64.5404 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -175.9601 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -55.5947 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -176.9021 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -57.4026 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 62.9628 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -59.1504 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 60.349 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -179.2856 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 80.0626 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -40.416 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -157.9277 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 6 0 -2.151851 -0.256485 1.139036 2 1 0 -2.076317 -1.087398 1.840284 3 1 0 -2.090056 0.675263 1.697530 4 1 0 -3.119244 -0.311111 0.640282 5 6 0 -1.018206 -0.349671 0.133004 6 6 0 0.349443 -0.346432 0.830870 7 1 0 0.573110 -1.382463 1.096786 8 1 0 0.270685 0.213350 1.764232 9 6 0 1.535551 0.238611 0.055415 10 1 0 1.396321 1.320808 -0.016023 11 6 0 2.834727 -0.037191 0.786974 12 1 0 3.024267 -1.110844 0.823301 13 1 0 3.665821 0.440363 0.271150 14 1 0 2.792103 0.342697 1.807733 15 6 0 -1.208369 -1.535557 -0.798922 16 1 0 -0.373924 -1.645039 -1.486724 17 1 0 -1.273996 -2.445128 -0.202907 18 1 0 -2.134960 -1.429694 -1.362442 19 8 0 -1.112204 0.815151 -0.776356 20 8 0 -1.019155 1.956116 -0.161090 21 8 0 1.668268 -0.299758 -1.252927 22 1 0 1.041519 0.143594 -1.826056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089894 0.000000 3 H 1.088067 1.768486 0.000000 4 H 1.089766 1.769272 1.774806 0.000000 5 C 1.518531 2.139777 2.155712 2.161754 0.000000 6 C 2.521811 2.729883 2.783185 3.474099 1.535412 7 H 2.948733 2.767547 3.418712 3.871650 2.127868 8 H 2.545643 2.684427 2.406432 3.609701 2.153865 9 C 3.875086 4.241420 4.004027 4.723493 2.621787 10 H 4.051116 4.615685 3.937997 4.846053 2.939838 11 C 5.003799 5.131350 5.058675 5.962074 3.920511 12 H 5.255646 5.201034 5.487327 6.198048 4.171028 13 H 5.923186 6.145599 5.934633 6.836526 4.752194 14 H 5.024824 5.074223 4.894713 6.060894 4.219306 15 C 2.506365 2.814176 3.449257 2.687382 1.520189 16 H 3.461751 3.778635 4.297486 3.720255 2.171773 17 H 2.713226 2.581042 3.743589 2.944475 2.137570 18 H 2.762987 3.221499 3.714336 2.496186 2.156375 19 O 2.428579 3.375798 2.663809 2.702507 1.480737 20 O 2.805161 3.792896 2.498376 3.192631 2.324466 21 O 4.507402 4.920391 4.876563 5.148266 3.023316 22 H 4.376009 4.967725 4.743954 4.858141 2.885081 6 7 8 9 10 6 C 0.000000 7 H 1.092749 0.000000 8 H 1.091202 1.756008 0.000000 9 C 1.533120 2.153747 2.126165 0.000000 10 H 2.143098 3.037054 2.379670 1.093453 0.000000 11 C 2.504834 2.649651 2.755379 1.516280 2.134943 12 H 2.781917 2.481278 3.197038 2.151035 3.044274 13 H 3.454084 3.683643 3.715882 2.150651 2.451181 14 H 2.719512 2.899232 2.525108 2.158790 2.496196 15 C 2.548925 2.605919 3.437446 3.377375 3.944130 16 H 2.753341 2.764117 3.799716 3.093934 3.754062 17 H 2.847592 2.496049 3.650093 3.893937 4.620368 18 H 3.486594 3.658371 4.273501 4.273899 4.674190 19 O 2.463506 3.343419 2.954511 2.834581 2.669549 20 O 2.856356 3.906874 2.899618 3.085971 2.501836 21 O 2.466513 2.809407 3.364486 1.420991 2.056726 22 H 2.788970 3.330355 3.672767 1.947571 2.188136 11 12 13 14 15 11 C 0.000000 12 H 1.090859 0.000000 13 H 1.088508 1.767117 0.000000 14 H 1.089992 1.770815 1.770314 0.000000 15 C 4.594213 4.552713 5.367219 5.130912 0.000000 16 H 4.248567 4.143584 4.874276 4.982797 1.086902 17 H 4.864117 4.616111 5.740434 5.324265 1.089431 18 H 5.590782 5.612198 6.309897 6.121056 1.089649 19 O 4.329983 4.835158 4.905840 4.705778 2.352782 20 O 4.441228 5.169577 4.943009 4.583128 3.554492 21 O 2.364479 2.609083 2.619314 3.323160 3.163599 22 H 3.174304 3.538926 3.372434 4.038392 2.989406 16 17 18 19 20 16 H 0.000000 17 H 1.760244 0.000000 18 H 1.778501 1.765470 0.000000 19 O 2.664998 3.314278 2.535519 0.000000 20 O 3.891265 4.408814 3.761912 1.299620 0.000000 21 O 2.456622 3.789733 3.969042 3.033343 3.674686 22 H 2.306043 3.833759 3.574940 2.488249 3.209942 21 22 21 O 0.000000 22 H 0.958047 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 6 0 -2.155082 -0.147371 1.147051 2 1 0 -2.077654 -0.901081 1.930503 3 1 0 -2.100279 0.837349 1.606632 4 1 0 -3.120359 -0.258641 0.653647 5 6 0 -1.017323 -0.337385 0.159461 6 6 0 0.347755 -0.254417 0.857436 7 1 0 0.575982 -1.256208 1.229492 8 1 0 0.262636 0.398192 1.727825 9 6 0 1.533524 0.254250 0.029384 10 1 0 1.388782 1.322498 -0.153738 11 6 0 2.831497 0.062755 0.789449 12 1 0 3.026628 -1.000330 0.936920 13 1 0 3.661893 0.489271 0.229649 14 1 0 2.783154 0.545653 1.765438 15 6 0 -1.197784 -1.614129 -0.645731 16 1 0 -0.360285 -1.789228 -1.316022 17 1 0 -1.260715 -2.457732 0.040734 18 1 0 -2.122883 -1.572217 -1.219988 19 8 0 -1.114242 0.726877 -0.865495 20 8 0 -1.029507 1.925727 -0.370933 21 8 0 1.673844 -0.415432 -1.216028 22 1 0 1.046816 -0.037126 -1.833745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2978956 1.1257133 1.0634253 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 514.0980334878 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 = 514.0829398919 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-f06.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) = -462.049431846 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 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 0.11407934D+03 **** Warning!!: The largest beta MO coefficient is 0.12110981D+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= 7.06D+01 1.41D+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= 9.75D+00 3.60D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.72D-01 1.41D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-02 1.74D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.89D-04 1.17D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.83D-06 1.01D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.66D-08 1.22D-05. 39 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.51D-10 7.82D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-12 7.73D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.60D-14 8.18D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.89D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 88.11 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 -- -19.37338 -19.32467 -19.25280 -10.36745 -10.34154 Alpha occ. eigenvalues -- -10.29321 -10.28825 -10.28680 -10.27430 -1.30916 Alpha occ. eigenvalues -- -1.12992 -0.99794 -0.89916 -0.86595 -0.80610 Alpha occ. eigenvalues -- -0.79642 -0.69593 -0.67755 -0.62848 -0.61032 Alpha occ. eigenvalues -- -0.59510 -0.58275 -0.54491 -0.53864 -0.50213 Alpha occ. eigenvalues -- -0.49946 -0.49247 -0.48277 -0.47602 -0.46966 Alpha occ. eigenvalues -- -0.45540 -0.44343 -0.42944 -0.41291 -0.37228 Alpha occ. eigenvalues -- -0.36406 -0.35676 Alpha virt. eigenvalues -- 0.02860 0.03527 0.03756 0.04047 0.05219 Alpha virt. eigenvalues -- 0.05400 0.05684 0.06060 0.06499 0.07400 Alpha virt. eigenvalues -- 0.08176 0.08191 0.08414 0.10291 0.11137 Alpha virt. eigenvalues -- 0.11307 0.11470 0.11996 0.12052 0.12611 Alpha virt. eigenvalues -- 0.13158 0.13355 0.13751 0.14304 0.14380 Alpha virt. eigenvalues -- 0.14494 0.14944 0.15568 0.16406 0.16739 Alpha virt. eigenvalues -- 0.16842 0.17671 0.17859 0.18555 0.19020 Alpha virt. eigenvalues -- 0.19616 0.20001 0.21163 0.21355 0.22177 Alpha virt. eigenvalues -- 0.22292 0.22896 0.23381 0.23774 0.24241 Alpha virt. eigenvalues -- 0.24488 0.25032 0.25322 0.26112 0.26374 Alpha virt. eigenvalues -- 0.26854 0.27847 0.27979 0.28209 0.28603 Alpha virt. eigenvalues -- 0.28916 0.29490 0.30299 0.31146 0.31526 Alpha virt. eigenvalues -- 0.31871 0.32539 0.32764 0.33223 0.33878 Alpha virt. eigenvalues -- 0.34260 0.34800 0.35088 0.35375 0.35839 Alpha virt. eigenvalues -- 0.36073 0.36234 0.36989 0.37542 0.37825 Alpha virt. eigenvalues -- 0.38121 0.38296 0.38885 0.39903 0.40302 Alpha virt. eigenvalues -- 0.40688 0.41015 0.41209 0.41480 0.42472 Alpha virt. eigenvalues -- 0.42800 0.43474 0.43575 0.43727 0.44385 Alpha virt. eigenvalues -- 0.44665 0.45159 0.45620 0.46056 0.46616 Alpha virt. eigenvalues -- 0.46943 0.47420 0.47889 0.48514 0.49274 Alpha virt. eigenvalues -- 0.49399 0.49592 0.50228 0.50498 0.50957 Alpha virt. eigenvalues -- 0.51521 0.52138 0.52337 0.53218 0.53610 Alpha virt. eigenvalues -- 0.53782 0.55515 0.55532 0.56082 0.56222 Alpha virt. eigenvalues -- 0.56813 0.57170 0.57394 0.57971 0.58367 Alpha virt. eigenvalues -- 0.58863 0.59308 0.60064 0.61213 0.61543 Alpha virt. eigenvalues -- 0.62184 0.62543 0.63215 0.63646 0.64362 Alpha virt. eigenvalues -- 0.64781 0.65640 0.66556 0.66701 0.68204 Alpha virt. eigenvalues -- 0.69235 0.69460 0.70214 0.70958 0.71843 Alpha virt. eigenvalues -- 0.72425 0.72796 0.73729 0.74559 0.74993 Alpha virt. eigenvalues -- 0.75402 0.76173 0.77263 0.77762 0.78392 Alpha virt. eigenvalues -- 0.78612 0.78815 0.79458 0.80035 0.80554 Alpha virt. eigenvalues -- 0.81460 0.81907 0.82554 0.83190 0.83977 Alpha virt. eigenvalues -- 0.84428 0.84776 0.85232 0.86516 0.86836 Alpha virt. eigenvalues -- 0.87555 0.88537 0.88738 0.89281 0.89849 Alpha virt. eigenvalues -- 0.90301 0.90465 0.90994 0.92142 0.93066 Alpha virt. eigenvalues -- 0.93232 0.93875 0.94315 0.94637 0.95303 Alpha virt. eigenvalues -- 0.95976 0.96744 0.97306 0.97532 0.98324 Alpha virt. eigenvalues -- 0.98960 0.99328 1.00135 1.00243 1.00651 Alpha virt. eigenvalues -- 1.02120 1.02395 1.03074 1.03806 1.04395 Alpha virt. eigenvalues -- 1.05872 1.06112 1.06578 1.07175 1.07361 Alpha virt. eigenvalues -- 1.08079 1.09623 1.10588 1.11074 1.11349 Alpha virt. eigenvalues -- 1.11531 1.12079 1.12365 1.13423 1.13810 Alpha virt. eigenvalues -- 1.14360 1.14955 1.15551 1.16383 1.17313 Alpha virt. eigenvalues -- 1.17705 1.18828 1.19921 1.21109 1.21337 Alpha virt. eigenvalues -- 1.22373 1.22583 1.22966 1.23509 1.24316 Alpha virt. eigenvalues -- 1.24986 1.25371 1.26794 1.27066 1.27291 Alpha virt. eigenvalues -- 1.28205 1.29159 1.29959 1.30699 1.31899 Alpha virt. eigenvalues -- 1.32111 1.33100 1.34070 1.35530 1.36044 Alpha virt. eigenvalues -- 1.36123 1.36597 1.38432 1.38928 1.39261 Alpha virt. eigenvalues -- 1.40234 1.40495 1.41738 1.42298 1.43055 Alpha virt. eigenvalues -- 1.43841 1.44561 1.44775 1.45482 1.46423 Alpha virt. eigenvalues -- 1.47647 1.48780 1.49230 1.49735 1.50640 Alpha virt. eigenvalues -- 1.51204 1.51419 1.52028 1.53306 1.54174 Alpha virt. eigenvalues -- 1.54708 1.54961 1.55447 1.55829 1.56847 Alpha virt. eigenvalues -- 1.57383 1.57791 1.57964 1.59409 1.59782 Alpha virt. eigenvalues -- 1.60331 1.60966 1.61717 1.62459 1.62613 Alpha virt. eigenvalues -- 1.63529 1.64010 1.64789 1.65080 1.66083 Alpha virt. eigenvalues -- 1.66445 1.67712 1.68401 1.69002 1.69863 Alpha virt. eigenvalues -- 1.70289 1.71129 1.71551 1.72434 1.72791 Alpha virt. eigenvalues -- 1.73609 1.74328 1.74574 1.75353 1.76209 Alpha virt. eigenvalues -- 1.77731 1.78196 1.78717 1.79192 1.80159 Alpha virt. eigenvalues -- 1.81242 1.82005 1.83022 1.84087 1.84910 Alpha virt. eigenvalues -- 1.85830 1.85976 1.87141 1.88002 1.88201 Alpha virt. eigenvalues -- 1.89035 1.89773 1.91859 1.92340 1.92762 Alpha virt. eigenvalues -- 1.94150 1.95050 1.96160 1.96734 1.96982 Alpha virt. eigenvalues -- 1.97841 1.98969 2.00319 2.01395 2.01790 Alpha virt. eigenvalues -- 2.02963 2.04422 2.04709 2.06370 2.06639 Alpha virt. eigenvalues -- 2.08612 2.08942 2.09721 2.10176 2.10964 Alpha virt. eigenvalues -- 2.12650 2.13122 2.13288 2.14471 2.16064 Alpha virt. eigenvalues -- 2.17146 2.17459 2.18522 2.19169 2.19950 Alpha virt. eigenvalues -- 2.20432 2.22309 2.22546 2.23565 2.24653 Alpha virt. eigenvalues -- 2.25111 2.25674 2.27444 2.27795 2.30907 Alpha virt. eigenvalues -- 2.31180 2.33142 2.34675 2.35125 2.36358 Alpha virt. eigenvalues -- 2.37062 2.39875 2.40597 2.41390 2.41929 Alpha virt. eigenvalues -- 2.44036 2.44872 2.47534 2.48070 2.48720 Alpha virt. eigenvalues -- 2.49694 2.51339 2.54353 2.54907 2.56178 Alpha virt. eigenvalues -- 2.56543 2.58428 2.59801 2.61595 2.63786 Alpha virt. eigenvalues -- 2.65704 2.68386 2.68934 2.71404 2.72528 Alpha virt. eigenvalues -- 2.74096 2.76759 2.78140 2.79695 2.81466 Alpha virt. eigenvalues -- 2.82371 2.85418 2.87608 2.89850 2.93847 Alpha virt. eigenvalues -- 2.94577 2.96639 2.97096 2.98534 3.02160 Alpha virt. eigenvalues -- 3.02594 3.03818 3.04936 3.08263 3.10477 Alpha virt. eigenvalues -- 3.11944 3.13743 3.18206 3.20419 3.22950 Alpha virt. eigenvalues -- 3.23949 3.25018 3.27045 3.29820 3.31919 Alpha virt. eigenvalues -- 3.33184 3.33903 3.34877 3.35561 3.36526 Alpha virt. eigenvalues -- 3.37796 3.38557 3.41749 3.42181 3.43499 Alpha virt. eigenvalues -- 3.45342 3.46505 3.47294 3.48584 3.49527 Alpha virt. eigenvalues -- 3.50095 3.51292 3.52240 3.52666 3.54157 Alpha virt. eigenvalues -- 3.54617 3.56516 3.57617 3.58066 3.58731 Alpha virt. eigenvalues -- 3.60237 3.60635 3.61887 3.62444 3.64610 Alpha virt. eigenvalues -- 3.65067 3.65952 3.66951 3.68683 3.69107 Alpha virt. eigenvalues -- 3.69893 3.71159 3.71963 3.72891 3.74736 Alpha virt. eigenvalues -- 3.75368 3.76509 3.77059 3.78123 3.79682 Alpha virt. eigenvalues -- 3.80969 3.81968 3.83967 3.84855 3.85830 Alpha virt. eigenvalues -- 3.87182 3.89135 3.89901 3.91776 3.92877 Alpha virt. eigenvalues -- 3.93677 3.94350 3.95737 3.96038 3.97199 Alpha virt. eigenvalues -- 3.98479 3.99111 4.00415 4.02335 4.03695 Alpha virt. eigenvalues -- 4.04677 4.05311 4.06440 4.06707 4.08603 Alpha virt. eigenvalues -- 4.09148 4.09724 4.11188 4.12967 4.14015 Alpha virt. eigenvalues -- 4.15750 4.15823 4.17046 4.18178 4.18947 Alpha virt. eigenvalues -- 4.20449 4.22094 4.23749 4.24973 4.25962 Alpha virt. eigenvalues -- 4.28423 4.28684 4.32049 4.34566 4.35751 Alpha virt. eigenvalues -- 4.36688 4.38072 4.40385 4.40818 4.41924 Alpha virt. eigenvalues -- 4.43623 4.44880 4.45677 4.46739 4.47976 Alpha virt. eigenvalues -- 4.49714 4.50795 4.52425 4.54025 4.55551 Alpha virt. eigenvalues -- 4.57043 4.59280 4.59597 4.60560 4.61206 Alpha virt. eigenvalues -- 4.62385 4.62978 4.65356 4.66243 4.67559 Alpha virt. eigenvalues -- 4.69009 4.70419 4.70477 4.72804 4.73243 Alpha virt. eigenvalues -- 4.76876 4.78877 4.79716 4.81388 4.82094 Alpha virt. eigenvalues -- 4.82986 4.83572 4.85656 4.85791 4.87587 Alpha virt. eigenvalues -- 4.90825 4.91551 4.92924 4.94417 4.96109 Alpha virt. eigenvalues -- 4.96282 4.98454 5.00204 5.01099 5.02117 Alpha virt. eigenvalues -- 5.04656 5.06452 5.07081 5.08859 5.09974 Alpha virt. eigenvalues -- 5.11654 5.12073 5.14969 5.15442 5.18873 Alpha virt. eigenvalues -- 5.19464 5.20439 5.20891 5.22131 5.23628 Alpha virt. eigenvalues -- 5.24151 5.26250 5.27727 5.28852 5.30081 Alpha virt. eigenvalues -- 5.32478 5.33493 5.35959 5.37251 5.39121 Alpha virt. eigenvalues -- 5.39721 5.40072 5.41491 5.44934 5.45583 Alpha virt. eigenvalues -- 5.47570 5.49873 5.50107 5.53597 5.54982 Alpha virt. eigenvalues -- 5.57786 5.60323 5.62978 5.65523 5.66159 Alpha virt. eigenvalues -- 5.68891 5.69901 5.76088 5.81403 5.82168 Alpha virt. eigenvalues -- 5.84983 5.85565 5.88114 5.90147 5.91627 Alpha virt. eigenvalues -- 5.93253 5.95259 5.96022 5.97830 6.00622 Alpha virt. eigenvalues -- 6.02289 6.03778 6.06782 6.06827 6.10522 Alpha virt. eigenvalues -- 6.11936 6.14355 6.27185 6.30900 6.33995 Alpha virt. eigenvalues -- 6.38068 6.38684 6.44683 6.48051 6.50877 Alpha virt. eigenvalues -- 6.55340 6.56799 6.59972 6.60677 6.62452 Alpha virt. eigenvalues -- 6.63912 6.68275 6.68565 6.70641 6.73501 Alpha virt. eigenvalues -- 6.74779 6.76631 6.80804 6.83572 6.87373 Alpha virt. eigenvalues -- 6.88027 6.95200 7.03010 7.05851 7.06371 Alpha virt. eigenvalues -- 7.09283 7.19348 7.20556 7.22578 7.23198 Alpha virt. eigenvalues -- 7.27578 7.33591 7.37413 7.45629 7.49090 Alpha virt. eigenvalues -- 7.53763 7.65358 7.86253 7.94029 8.01173 Alpha virt. eigenvalues -- 8.28593 8.42936 13.85925 16.02597 16.40147 Alpha virt. eigenvalues -- 17.69983 17.89595 18.09648 18.33940 18.73054 Alpha virt. eigenvalues -- 19.56856 Beta occ. eigenvalues -- -19.36452 -19.30791 -19.25272 -10.36777 -10.34152 Beta occ. eigenvalues -- -10.29301 -10.28805 -10.28680 -10.27428 -1.28063 Beta occ. eigenvalues -- -1.12967 -0.97573 -0.88768 -0.85722 -0.80496 Beta occ. eigenvalues -- -0.79562 -0.69475 -0.66784 -0.62443 -0.59274 Beta occ. eigenvalues -- -0.57836 -0.56970 -0.54111 -0.50885 -0.50006 Beta occ. eigenvalues -- -0.49838 -0.48834 -0.47624 -0.47417 -0.46480 Beta occ. eigenvalues -- -0.45407 -0.43690 -0.42448 -0.40738 -0.36275 Beta occ. eigenvalues -- -0.34688 Beta virt. eigenvalues -- -0.03541 0.02866 0.03531 0.03766 0.04064 Beta virt. eigenvalues -- 0.05222 0.05401 0.05700 0.06095 0.06493 Beta virt. eigenvalues -- 0.07405 0.08183 0.08207 0.08469 0.10304 Beta virt. eigenvalues -- 0.11154 0.11341 0.11516 0.12020 0.12093 Beta virt. eigenvalues -- 0.12670 0.13215 0.13396 0.13768 0.14333 Beta virt. eigenvalues -- 0.14416 0.14534 0.14970 0.15574 0.16411 Beta virt. eigenvalues -- 0.16818 0.16867 0.17867 0.18015 0.18577 Beta virt. eigenvalues -- 0.19082 0.19735 0.20042 0.21201 0.21376 Beta virt. eigenvalues -- 0.22197 0.22652 0.23222 0.23478 0.23856 Beta virt. eigenvalues -- 0.24339 0.24542 0.25035 0.25350 0.26183 Beta virt. eigenvalues -- 0.26535 0.26943 0.28048 0.28150 0.28373 Beta virt. eigenvalues -- 0.28729 0.28944 0.29663 0.30364 0.31185 Beta virt. eigenvalues -- 0.31627 0.31935 0.32625 0.32800 0.33307 Beta virt. eigenvalues -- 0.33939 0.34333 0.34798 0.35113 0.35389 Beta virt. eigenvalues -- 0.35872 0.36104 0.36261 0.36985 0.37622 Beta virt. eigenvalues -- 0.37836 0.38158 0.38337 0.38897 0.39944 Beta virt. eigenvalues -- 0.40310 0.40715 0.41060 0.41222 0.41490 Beta virt. eigenvalues -- 0.42486 0.42862 0.43500 0.43602 0.43749 Beta virt. eigenvalues -- 0.44425 0.44669 0.45186 0.45658 0.46096 Beta virt. eigenvalues -- 0.46698 0.46981 0.47418 0.47917 0.48551 Beta virt. eigenvalues -- 0.49284 0.49426 0.49593 0.50319 0.50522 Beta virt. eigenvalues -- 0.51005 0.51534 0.52168 0.52358 0.53231 Beta virt. eigenvalues -- 0.53666 0.53796 0.55540 0.55567 0.56137 Beta virt. eigenvalues -- 0.56252 0.56828 0.57185 0.57429 0.57978 Beta virt. eigenvalues -- 0.58380 0.58897 0.59332 0.60090 0.61278 Beta virt. eigenvalues -- 0.61560 0.62201 0.62551 0.63236 0.63670 Beta virt. eigenvalues -- 0.64471 0.64867 0.65759 0.66601 0.66730 Beta virt. eigenvalues -- 0.68284 0.69334 0.69488 0.70254 0.71011 Beta virt. eigenvalues -- 0.71918 0.72500 0.72815 0.73766 0.74676 Beta virt. eigenvalues -- 0.75046 0.75437 0.76225 0.77294 0.77800 Beta virt. eigenvalues -- 0.78467 0.78643 0.78943 0.79547 0.80086 Beta virt. eigenvalues -- 0.80709 0.81533 0.81989 0.82578 0.83325 Beta virt. eigenvalues -- 0.84052 0.84506 0.84807 0.85293 0.86606 Beta virt. eigenvalues -- 0.86928 0.87594 0.88601 0.88841 0.89458 Beta virt. eigenvalues -- 0.89907 0.90433 0.90532 0.91097 0.92196 Beta virt. eigenvalues -- 0.93118 0.93318 0.93964 0.94340 0.94698 Beta virt. eigenvalues -- 0.95341 0.96096 0.96794 0.97392 0.97586 Beta virt. eigenvalues -- 0.98348 0.98992 0.99412 1.00177 1.00325 Beta virt. eigenvalues -- 1.00699 1.02221 1.02475 1.03136 1.03872 Beta virt. eigenvalues -- 1.04616 1.05912 1.06155 1.06623 1.07287 Beta virt. eigenvalues -- 1.07456 1.08142 1.09641 1.10612 1.11108 Beta virt. eigenvalues -- 1.11384 1.11597 1.12107 1.12425 1.13501 Beta virt. eigenvalues -- 1.13866 1.14419 1.14977 1.15633 1.16416 Beta virt. eigenvalues -- 1.17378 1.17723 1.18958 1.20029 1.21176 Beta virt. eigenvalues -- 1.21375 1.22400 1.22612 1.23002 1.23585 Beta virt. eigenvalues -- 1.24370 1.24999 1.25444 1.26798 1.27087 Beta virt. eigenvalues -- 1.27434 1.28244 1.29213 1.30022 1.30754 Beta virt. eigenvalues -- 1.31942 1.32164 1.33133 1.34226 1.35561 Beta virt. eigenvalues -- 1.36141 1.36195 1.36668 1.38489 1.38986 Beta virt. eigenvalues -- 1.39307 1.40270 1.40567 1.41766 1.42461 Beta virt. eigenvalues -- 1.43091 1.43903 1.44678 1.44828 1.45635 Beta virt. eigenvalues -- 1.46482 1.47682 1.48862 1.49336 1.49830 Beta virt. eigenvalues -- 1.50724 1.51304 1.51549 1.52212 1.53349 Beta virt. eigenvalues -- 1.54237 1.54814 1.55021 1.55472 1.55911 Beta virt. eigenvalues -- 1.56899 1.57463 1.57862 1.58021 1.59482 Beta virt. eigenvalues -- 1.59812 1.60417 1.61015 1.61798 1.62504 Beta virt. eigenvalues -- 1.62668 1.63622 1.64130 1.64819 1.65150 Beta virt. eigenvalues -- 1.66107 1.66483 1.67735 1.68525 1.69083 Beta virt. eigenvalues -- 1.69944 1.70332 1.71160 1.71583 1.72469 Beta virt. eigenvalues -- 1.72854 1.73661 1.74396 1.74662 1.75433 Beta virt. eigenvalues -- 1.76293 1.77974 1.78287 1.78805 1.79311 Beta virt. eigenvalues -- 1.80212 1.81306 1.82162 1.83084 1.84148 Beta virt. eigenvalues -- 1.84948 1.85902 1.86046 1.87238 1.88048 Beta virt. eigenvalues -- 1.88302 1.89182 1.89873 1.91944 1.92418 Beta virt. eigenvalues -- 1.92831 1.94392 1.95184 1.96235 1.96780 Beta virt. eigenvalues -- 1.97112 1.97990 1.99090 2.00453 2.01506 Beta virt. eigenvalues -- 2.01882 2.03026 2.04592 2.04802 2.06524 Beta virt. eigenvalues -- 2.06753 2.08796 2.09089 2.09892 2.10455 Beta virt. eigenvalues -- 2.11061 2.12959 2.13244 2.13366 2.14699 Beta virt. eigenvalues -- 2.16145 2.17223 2.17868 2.18673 2.19502 Beta virt. eigenvalues -- 2.20210 2.20626 2.22436 2.22910 2.24080 Beta virt. eigenvalues -- 2.25036 2.25329 2.25916 2.27839 2.28190 Beta virt. eigenvalues -- 2.31322 2.31694 2.33573 2.34859 2.35323 Beta virt. eigenvalues -- 2.36551 2.37617 2.40095 2.40898 2.41661 Beta virt. eigenvalues -- 2.42155 2.44110 2.45084 2.47871 2.48872 Beta virt. eigenvalues -- 2.49061 2.49924 2.51521 2.54526 2.55388 Beta virt. eigenvalues -- 2.56608 2.56766 2.58617 2.60031 2.62045 Beta virt. eigenvalues -- 2.64173 2.66032 2.68798 2.69331 2.71728 Beta virt. eigenvalues -- 2.72803 2.74386 2.77087 2.78231 2.79917 Beta virt. eigenvalues -- 2.81719 2.82544 2.85610 2.87816 2.90070 Beta virt. eigenvalues -- 2.94093 2.94727 2.96960 2.97220 2.98752 Beta virt. eigenvalues -- 3.02365 3.02802 3.04017 3.05308 3.08482 Beta virt. eigenvalues -- 3.10644 3.12127 3.14141 3.18396 3.20573 Beta virt. eigenvalues -- 3.23176 3.24118 3.25386 3.27377 3.29939 Beta virt. eigenvalues -- 3.32351 3.33243 3.34097 3.35093 3.35700 Beta virt. eigenvalues -- 3.36579 3.37865 3.39049 3.41873 3.42363 Beta virt. eigenvalues -- 3.43564 3.45542 3.46545 3.47418 3.48693 Beta virt. eigenvalues -- 3.49617 3.50167 3.51323 3.52300 3.52713 Beta virt. eigenvalues -- 3.54240 3.54761 3.56725 3.57663 3.58137 Beta virt. eigenvalues -- 3.58832 3.60404 3.60723 3.62045 3.62586 Beta virt. eigenvalues -- 3.64655 3.65114 3.65978 3.66988 3.68740 Beta virt. eigenvalues -- 3.69144 3.69954 3.71227 3.72029 3.72952 Beta virt. eigenvalues -- 3.74793 3.75402 3.76596 3.77117 3.78197 Beta virt. eigenvalues -- 3.79712 3.81025 3.82008 3.84013 3.84907 Beta virt. eigenvalues -- 3.85909 3.87250 3.89189 3.89962 3.91833 Beta virt. eigenvalues -- 3.92938 3.93764 3.94406 3.95852 3.96083 Beta virt. eigenvalues -- 3.97276 3.98557 3.99198 4.00460 4.02387 Beta virt. eigenvalues -- 4.03770 4.04733 4.05354 4.06589 4.06763 Beta virt. eigenvalues -- 4.08647 4.09180 4.09776 4.11239 4.13041 Beta virt. eigenvalues -- 4.14071 4.15809 4.15948 4.17072 4.18258 Beta virt. eigenvalues -- 4.18991 4.20527 4.22185 4.23851 4.25006 Beta virt. eigenvalues -- 4.26010 4.28538 4.28737 4.32114 4.34595 Beta virt. eigenvalues -- 4.35880 4.36801 4.38133 4.40475 4.40887 Beta virt. eigenvalues -- 4.42061 4.43976 4.44960 4.45778 4.46892 Beta virt. eigenvalues -- 4.48105 4.50060 4.50888 4.52484 4.54317 Beta virt. eigenvalues -- 4.55628 4.57112 4.59325 4.59714 4.61191 Beta virt. eigenvalues -- 4.61314 4.62446 4.63040 4.65754 4.66373 Beta virt. eigenvalues -- 4.67658 4.69615 4.70499 4.71006 4.73259 Beta virt. eigenvalues -- 4.73318 4.76940 4.78939 4.80068 4.81509 Beta virt. eigenvalues -- 4.82309 4.83316 4.84280 4.85921 4.86320 Beta virt. eigenvalues -- 4.87843 4.90859 4.91607 4.93249 4.94546 Beta virt. eigenvalues -- 4.96318 4.96509 4.98674 5.00516 5.01229 Beta virt. eigenvalues -- 5.02275 5.04728 5.06628 5.07121 5.08908 Beta virt. eigenvalues -- 5.10042 5.11818 5.12149 5.15022 5.15499 Beta virt. eigenvalues -- 5.18909 5.19666 5.20496 5.20972 5.22305 Beta virt. eigenvalues -- 5.23687 5.24231 5.26359 5.27768 5.28966 Beta virt. eigenvalues -- 5.30181 5.32545 5.33522 5.36021 5.37318 Beta virt. eigenvalues -- 5.39187 5.39762 5.40113 5.41528 5.45035 Beta virt. eigenvalues -- 5.45677 5.47604 5.49907 5.50135 5.53676 Beta virt. eigenvalues -- 5.55130 5.57816 5.60346 5.63019 5.65592 Beta virt. eigenvalues -- 5.66192 5.68966 5.69997 5.76125 5.81917 Beta virt. eigenvalues -- 5.82380 5.85099 5.85759 5.88246 5.90208 Beta virt. eigenvalues -- 5.91814 5.93362 5.95469 5.96192 5.98006 Beta virt. eigenvalues -- 6.00707 6.02376 6.04239 6.06998 6.08748 Beta virt. eigenvalues -- 6.10916 6.12587 6.15152 6.28033 6.33643 Beta virt. eigenvalues -- 6.36301 6.39598 6.41212 6.44962 6.48216 Beta virt. eigenvalues -- 6.52761 6.55404 6.57159 6.60341 6.61654 Beta virt. eigenvalues -- 6.64186 6.64838 6.69137 6.69689 6.71138 Beta virt. eigenvalues -- 6.74551 6.75543 6.78576 6.82175 6.83660 Beta virt. eigenvalues -- 6.92423 6.93127 6.96579 7.04064 7.06378 Beta virt. eigenvalues -- 7.09337 7.11252 7.19642 7.22237 7.23039 Beta virt. eigenvalues -- 7.26684 7.28819 7.35632 7.38381 7.47105 Beta virt. eigenvalues -- 7.50046 7.55883 7.65470 7.87317 7.94079 Beta virt. eigenvalues -- 8.02486 8.28638 8.43948 13.88648 16.03934 Beta virt. eigenvalues -- 16.40161 17.69983 17.89596 18.09663 18.33944 Beta virt. eigenvalues -- 18.73090 19.56882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.210165 0.440151 0.466268 0.459799 -0.752354 -0.042060 2 H 0.440151 0.355921 0.007435 0.007656 -0.006928 -0.028528 3 H 0.466268 0.007435 0.361980 0.007930 -0.084004 -0.041546 4 H 0.459799 0.007656 0.007930 0.380198 -0.046425 -0.007566 5 C -0.752354 -0.006928 -0.084004 -0.046425 7.046320 -0.615195 6 C -0.042060 -0.028528 -0.041546 -0.007566 -0.615195 6.804929 7 H 0.004257 0.005637 -0.001685 0.001970 -0.085663 0.357463 8 H -0.093502 -0.012901 -0.020837 -0.004649 -0.047156 0.232452 9 C -0.014564 0.005237 0.000695 0.005697 0.025611 -0.066755 10 H 0.012466 0.000435 -0.002694 0.000708 -0.020422 -0.027722 11 C -0.002425 -0.000303 0.001719 0.000141 -0.037883 0.091401 12 H -0.000890 -0.000046 -0.000264 0.000071 0.004138 -0.009763 13 H 0.001506 0.000130 0.000074 -0.000009 -0.006513 -0.003058 14 H -0.000752 -0.000234 0.000647 0.000008 0.003975 0.010537 15 C -0.101307 -0.022263 0.016232 -0.031655 -0.695828 -0.014057 16 H 0.033742 0.000803 0.003290 0.002529 -0.066188 -0.063757 17 H -0.021182 -0.003743 0.000244 -0.006094 -0.050633 0.005876 18 H -0.084241 -0.008427 -0.004280 -0.016606 -0.114396 0.049983 19 O -0.034318 -0.009422 -0.009993 -0.014968 -0.389417 0.164053 20 O 0.010550 -0.007026 0.000179 0.010011 -0.106144 -0.054896 21 O -0.009668 -0.001272 0.000176 -0.000443 0.036860 0.194581 22 H 0.000491 0.000792 0.000545 0.000136 0.003178 -0.074375 7 8 9 10 11 12 1 C 0.004257 -0.093502 -0.014564 0.012466 -0.002425 -0.000890 2 H 0.005637 -0.012901 0.005237 0.000435 -0.000303 -0.000046 3 H -0.001685 -0.020837 0.000695 -0.002694 0.001719 -0.000264 4 H 0.001970 -0.004649 0.005697 0.000708 0.000141 0.000071 5 C -0.085663 -0.047156 0.025611 -0.020422 -0.037883 0.004138 6 C 0.357463 0.232452 -0.066755 -0.027722 0.091401 -0.009763 7 H 0.515190 -0.103748 0.057468 0.036350 -0.042577 -0.024533 8 H -0.103748 0.635551 -0.020374 -0.028647 -0.003315 0.006182 9 C 0.057468 -0.020374 5.503902 0.437336 -0.348109 -0.025773 10 H 0.036350 -0.028647 0.437336 0.496540 -0.151238 -0.014733 11 C -0.042577 -0.003315 -0.348109 -0.151238 6.515515 0.414457 12 H -0.024533 0.006182 -0.025773 -0.014733 0.414457 0.382985 13 H -0.003743 0.002325 -0.038222 -0.007329 0.427597 0.001301 14 H -0.003774 -0.008858 -0.015914 -0.005686 0.410757 -0.000675 15 C -0.086966 0.062343 -0.072123 -0.022085 0.007917 0.001810 16 H -0.008668 0.004077 -0.012352 -0.001440 0.001734 -0.000305 17 H -0.012045 0.004584 -0.002763 -0.001196 0.001344 0.000320 18 H 0.002395 0.004211 -0.012581 -0.001763 -0.000047 -0.000228 19 O 0.013525 0.004293 0.030459 0.010574 0.004445 0.001135 20 O -0.005240 0.039304 0.039385 -0.046808 0.004259 -0.000111 21 O -0.040999 0.015063 -0.284873 -0.113102 0.025295 0.012297 22 H 0.014659 -0.012272 0.078390 0.004812 -0.012015 -0.001834 13 14 15 16 17 18 1 C 0.001506 -0.000752 -0.101307 0.033742 -0.021182 -0.084241 2 H 0.000130 -0.000234 -0.022263 0.000803 -0.003743 -0.008427 3 H 0.000074 0.000647 0.016232 0.003290 0.000244 -0.004280 4 H -0.000009 0.000008 -0.031655 0.002529 -0.006094 -0.016606 5 C -0.006513 0.003975 -0.695828 -0.066188 -0.050633 -0.114396 6 C -0.003058 0.010537 -0.014057 -0.063757 0.005876 0.049983 7 H -0.003743 -0.003774 -0.086966 -0.008668 -0.012045 0.002395 8 H 0.002325 -0.008858 0.062343 0.004077 0.004584 0.004211 9 C -0.038222 -0.015914 -0.072123 -0.012352 -0.002763 -0.012581 10 H -0.007329 -0.005686 -0.022085 -0.001440 -0.001196 -0.001763 11 C 0.427597 0.410757 0.007917 0.001734 0.001344 -0.000047 12 H 0.001301 -0.000675 0.001810 -0.000305 0.000320 -0.000228 13 H 0.361936 -0.007351 0.001897 0.000468 0.000117 -0.000024 14 H -0.007351 0.353916 -0.000247 0.000308 -0.000003 0.000114 15 C 0.001897 -0.000247 6.866747 0.402201 0.471844 0.469867 16 H 0.000468 0.000308 0.402201 0.414761 -0.017746 -0.022818 17 H 0.000117 -0.000003 0.471844 -0.017746 0.366851 0.022453 18 H -0.000024 0.000114 0.469867 -0.022818 0.022453 0.436312 19 O 0.001006 -0.001163 0.059459 0.009298 -0.003862 0.028829 20 O -0.000214 0.001079 0.016083 -0.000325 0.000440 -0.006487 21 O 0.018608 -0.004175 0.009077 -0.015445 0.003644 0.011254 22 H -0.004589 -0.000654 -0.012777 0.000153 -0.000870 -0.007077 19 20 21 22 1 C -0.034318 0.010550 -0.009668 0.000491 2 H -0.009422 -0.007026 -0.001272 0.000792 3 H -0.009993 0.000179 0.000176 0.000545 4 H -0.014968 0.010011 -0.000443 0.000136 5 C -0.389417 -0.106144 0.036860 0.003178 6 C 0.164053 -0.054896 0.194581 -0.074375 7 H 0.013525 -0.005240 -0.040999 0.014659 8 H 0.004293 0.039304 0.015063 -0.012272 9 C 0.030459 0.039385 -0.284873 0.078390 10 H 0.010574 -0.046808 -0.113102 0.004812 11 C 0.004445 0.004259 0.025295 -0.012015 12 H 0.001135 -0.000111 0.012297 -0.001834 13 H 0.001006 -0.000214 0.018608 -0.004589 14 H -0.001163 0.001079 -0.004175 -0.000654 15 C 0.059459 0.016083 0.009077 -0.012777 16 H 0.009298 -0.000325 -0.015445 0.000153 17 H -0.003862 0.000440 0.003644 -0.000870 18 H 0.028829 -0.006487 0.011254 -0.007077 19 O 8.770870 -0.312905 -0.007959 0.005052 20 O -0.312905 8.865182 0.001230 0.008900 21 O -0.007959 0.001230 8.823284 0.087528 22 H 0.005052 0.008900 0.087528 0.778684 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014312 0.005794 -0.005664 -0.000074 0.007107 0.013409 2 H 0.005794 0.000069 -0.001084 -0.002547 0.008099 -0.002255 3 H -0.005664 -0.001084 0.000768 0.002241 -0.010185 0.004877 4 H -0.000074 -0.002547 0.002241 0.002710 -0.008623 -0.000021 5 C 0.007107 0.008099 -0.010185 -0.008623 0.034937 0.008065 6 C 0.013409 -0.002255 0.004877 -0.000021 0.008065 0.010053 7 H 0.000359 0.000552 -0.000113 0.000004 0.003132 -0.000352 8 H -0.005101 -0.002027 0.003391 0.000259 -0.018195 -0.000728 9 C 0.001875 0.000030 -0.000689 -0.000101 0.017691 -0.011803 10 H 0.000526 0.000303 -0.000945 0.000021 0.007127 -0.003512 11 C -0.000320 0.000104 0.000090 -0.000022 -0.008352 0.006399 12 H 0.000098 0.000040 -0.000023 0.000005 0.000855 0.000029 13 H 0.000020 0.000011 -0.000018 0.000000 -0.000058 0.000526 14 H -0.000020 -0.000040 0.000084 0.000015 -0.000045 -0.000611 15 C -0.007823 -0.005859 0.005209 0.004420 -0.050083 -0.008331 16 H -0.000394 -0.000208 0.000319 0.000160 -0.010116 0.001566 17 H -0.001484 -0.000574 0.000097 0.000380 0.002672 -0.000130 18 H 0.001005 -0.000442 0.000692 0.000203 -0.009439 0.000790 19 O -0.021605 -0.000469 0.002110 0.004356 0.000324 -0.005136 20 O -0.002274 0.001633 -0.005874 -0.002017 0.025236 -0.010719 21 O -0.000151 -0.000087 0.000115 0.000023 -0.001320 0.000995 22 H 0.000248 -0.000074 0.000096 -0.000003 0.000393 -0.000713 7 8 9 10 11 12 1 C 0.000359 -0.005101 0.001875 0.000526 -0.000320 0.000098 2 H 0.000552 -0.002027 0.000030 0.000303 0.000104 0.000040 3 H -0.000113 0.003391 -0.000689 -0.000945 0.000090 -0.000023 4 H 0.000004 0.000259 -0.000101 0.000021 -0.000022 0.000005 5 C 0.003132 -0.018195 0.017691 0.007127 -0.008352 0.000855 6 C -0.000352 -0.000728 -0.011803 -0.003512 0.006399 0.000029 7 H -0.000953 -0.002136 -0.000183 -0.000648 0.001357 0.000101 8 H -0.002136 0.028141 -0.006971 -0.009860 0.000789 -0.000574 9 C -0.000183 -0.006971 0.019518 0.004655 -0.011808 -0.002191 10 H -0.000648 -0.009860 0.004655 0.021141 -0.010915 0.000190 11 C 0.001357 0.000789 -0.011808 -0.010915 0.017825 0.002109 12 H 0.000101 -0.000574 -0.002191 0.000190 0.002109 0.000264 13 H -0.000045 0.000134 -0.001273 -0.000165 0.000749 -0.000067 14 H 0.000042 -0.000141 0.000913 0.000434 -0.001142 -0.000205 15 C -0.000810 0.008994 -0.003772 -0.005319 0.001413 -0.000436 16 H 0.000298 0.000492 -0.000426 -0.000840 0.000112 -0.000019 17 H -0.000429 0.000669 -0.000454 -0.000065 0.000095 -0.000018 18 H -0.000067 0.000415 -0.000314 -0.000371 0.000104 -0.000026 19 O -0.000713 -0.007096 0.004447 0.015700 -0.000703 0.000061 20 O 0.000617 0.011338 -0.001391 -0.021716 0.003504 -0.000100 21 O -0.000337 0.000803 -0.001118 -0.000556 -0.000817 0.000366 22 H 0.000117 0.000938 -0.002453 -0.002228 0.000709 -0.000202 13 14 15 16 17 18 1 C 0.000020 -0.000020 -0.007823 -0.000394 -0.001484 0.001005 2 H 0.000011 -0.000040 -0.005859 -0.000208 -0.000574 -0.000442 3 H -0.000018 0.000084 0.005209 0.000319 0.000097 0.000692 4 H 0.000000 0.000015 0.004420 0.000160 0.000380 0.000203 5 C -0.000058 -0.000045 -0.050083 -0.010116 0.002672 -0.009439 6 C 0.000526 -0.000611 -0.008331 0.001566 -0.000130 0.000790 7 H -0.000045 0.000042 -0.000810 0.000298 -0.000429 -0.000067 8 H 0.000134 -0.000141 0.008994 0.000492 0.000669 0.000415 9 C -0.001273 0.000913 -0.003772 -0.000426 -0.000454 -0.000314 10 H -0.000165 0.000434 -0.005319 -0.000840 -0.000065 -0.000371 11 C 0.000749 -0.001142 0.001413 0.000112 0.000095 0.000104 12 H -0.000067 -0.000205 -0.000436 -0.000019 -0.000018 -0.000026 13 H -0.000023 0.000088 -0.000094 0.000002 0.000000 -0.000005 14 H 0.000088 0.000180 0.000196 0.000026 -0.000008 0.000031 15 C -0.000094 0.000196 0.046656 0.007493 -0.002632 0.004491 16 H 0.000002 0.000026 0.007493 -0.000514 0.000988 0.000433 17 H 0.000000 -0.000008 -0.002632 0.000988 -0.000029 0.000166 18 H -0.000005 0.000031 0.004491 0.000433 0.000166 0.000941 19 O 0.000073 -0.000108 0.008566 -0.001777 0.000839 0.000871 20 O -0.000019 0.000177 0.000315 0.000772 -0.000006 -0.000340 21 O 0.000180 0.000027 0.001457 0.000203 0.000162 0.000131 22 H -0.000061 0.000033 0.001722 0.000875 -0.000236 0.000237 19 20 21 22 1 C -0.021605 -0.002274 -0.000151 0.000248 2 H -0.000469 0.001633 -0.000087 -0.000074 3 H 0.002110 -0.005874 0.000115 0.000096 4 H 0.004356 -0.002017 0.000023 -0.000003 5 C 0.000324 0.025236 -0.001320 0.000393 6 C -0.005136 -0.010719 0.000995 -0.000713 7 H -0.000713 0.000617 -0.000337 0.000117 8 H -0.007096 0.011338 0.000803 0.000938 9 C 0.004447 -0.001391 -0.001118 -0.002453 10 H 0.015700 -0.021716 -0.000556 -0.002228 11 C -0.000703 0.003504 -0.000817 0.000709 12 H 0.000061 -0.000100 0.000366 -0.000202 13 H 0.000073 -0.000019 0.000180 -0.000061 14 H -0.000108 0.000177 0.000027 0.000033 15 C 0.008566 0.000315 0.001457 0.001722 16 H -0.001777 0.000772 0.000203 0.000875 17 H 0.000839 -0.000006 0.000162 -0.000236 18 H 0.000871 -0.000340 0.000131 0.000237 19 O 0.478848 -0.180641 -0.003733 -0.003790 20 O -0.180641 0.883569 0.001653 0.000904 21 O -0.003733 0.001653 0.002934 0.001055 22 H -0.003790 0.000904 0.001055 -0.000516 Mulliken charges and spin densities: 1 2 1 C -1.482130 -0.000156 2 H 0.276895 0.000968 3 H 0.297889 -0.004505 4 H 0.251563 0.001388 5 C 2.005067 -0.000780 6 C -0.861995 0.002398 7 H 0.410724 -0.000208 8 H 0.345875 0.003533 9 C 0.730223 0.004183 10 H 0.445644 -0.007043 11 C -1.308667 0.001279 12 H 0.254457 0.000256 13 H 0.254087 -0.000046 14 H 0.268145 -0.000072 15 C -1.326171 0.005769 16 H 0.335678 -0.000555 17 H 0.242420 0.000004 18 H 0.253555 -0.000494 19 O -0.318993 0.290423 20 O -0.456448 0.704620 21 O -0.760960 0.001985 22 H 0.143141 -0.002947 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.655783 -0.002304 5 C 2.005067 -0.000780 6 C -0.105396 0.005723 9 C 1.175866 -0.002861 11 C -0.531978 0.001417 15 C -0.494518 0.004724 19 O -0.318993 0.290423 20 O -0.456448 0.704620 21 O -0.617818 -0.000962 APT charges: 1 1 C -0.028743 2 H 0.014908 3 H 0.018479 4 H -0.007600 5 C 0.447193 6 C -0.056622 7 H -0.005480 8 H -0.014730 9 C 0.486300 10 H -0.047805 11 C 0.026669 12 H -0.007265 13 H -0.013509 14 H -0.000040 15 C -0.026125 16 H 0.032384 17 H 0.008593 18 H 0.001125 19 O -0.331341 20 O -0.127969 21 O -0.623682 22 H 0.255259 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002955 5 C 0.447193 6 C -0.076832 9 C 0.438495 11 C 0.005855 15 C 0.015978 19 O -0.331341 20 O -0.127969 21 O -0.368424 Electronic spatial extent (au): = 1324.4447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8124 Y= -1.4386 Z= 1.5860 Tot= 2.2902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0890 YY= -59.1621 ZZ= -54.9682 XY= 4.9844 XZ= 1.1579 YZ= -0.0831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0159 YY= -2.0890 ZZ= 2.1049 XY= 4.9844 XZ= 1.1579 YZ= -0.0831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6326 YYY= -1.0966 ZZZ= -12.5570 XYY= 2.1939 XXY= 4.1594 XXZ= 4.3987 XZZ= -2.4505 YZZ= 3.1283 YYZ= 1.4774 XYZ= -4.4190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.8991 YYYY= -382.2883 ZZZZ= -311.9133 XXXY= -0.3404 XXXZ= 11.2385 YYYX= -2.4882 YYYZ= -2.3697 ZZZX= -5.3326 ZZZY= -1.4406 XXYY= -236.3517 XXZZ= -236.2667 YYZZ= -116.1341 XXYZ= -3.7280 YYXZ= -2.9438 ZZXY= 2.7212 N-N= 5.140829398919D+02 E-N=-2.108266319688D+03 KE= 4.593260145224D+02 Exact polarizability: 94.188 1.598 87.992 0.269 0.775 82.156 Approx polarizability: 89.258 0.008 99.659 0.783 1.352 91.739 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00296 3.33316 1.18935 1.11182 2 H(1) -0.00037 -1.64594 -0.58731 -0.54903 3 H(1) -0.00018 -0.78601 -0.28047 -0.26218 4 H(1) -0.00023 -1.01719 -0.36296 -0.33930 5 C(13) -0.00926 -10.41223 -3.71534 -3.47315 6 C(13) 0.00493 5.54191 1.97749 1.84858 7 H(1) 0.00002 0.08517 0.03039 0.02841 8 H(1) -0.00005 -0.23750 -0.08475 -0.07922 9 C(13) -0.00102 -1.14202 -0.40750 -0.38094 10 H(1) 0.00026 1.16047 0.41408 0.38709 11 C(13) 0.00119 1.34202 0.47887 0.44765 12 H(1) -0.00002 -0.09206 -0.03285 -0.03071 13 H(1) -0.00001 -0.03295 -0.01176 -0.01099 14 H(1) -0.00001 -0.02388 -0.00852 -0.00797 15 C(13) -0.00113 -1.26920 -0.45288 -0.42336 16 H(1) -0.00008 -0.36234 -0.12929 -0.12086 17 H(1) -0.00044 -1.97005 -0.70296 -0.65714 18 H(1) -0.00009 -0.39777 -0.14193 -0.13268 19 O(17) 0.03990 -24.18425 -8.62954 -8.06700 20 O(17) 0.04010 -24.30584 -8.67293 -8.10756 21 O(17) -0.00089 0.53690 0.19158 0.17909 22 H(1) -0.00002 -0.07337 -0.02618 -0.02447 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004364 -0.005344 0.009708 2 Atom -0.002898 0.001156 0.001742 3 Atom -0.005416 -0.003508 0.008923 4 Atom 0.002937 -0.000843 -0.002095 5 Atom -0.007259 0.008687 -0.001429 6 Atom 0.004006 -0.006241 0.002235 7 Atom -0.001730 0.002652 -0.000922 8 Atom -0.002746 -0.002136 0.004882 9 Atom 0.005186 0.001108 -0.006294 10 Atom 0.015634 -0.006205 -0.009429 11 Atom 0.003111 -0.001626 -0.001484 12 Atom 0.001180 -0.000306 -0.000875 13 Atom 0.002311 -0.001090 -0.001221 14 Atom 0.001569 -0.001291 -0.000278 15 Atom -0.003767 0.009081 -0.005314 16 Atom -0.003429 0.007139 -0.003710 17 Atom -0.002218 0.004526 -0.002308 18 Atom -0.003105 0.007487 -0.004383 19 Atom 1.594234 -0.813472 -0.780761 20 Atom 2.956159 -1.516597 -1.439562 21 Atom 0.008250 0.001731 -0.009982 22 Atom 0.005241 -0.002770 -0.002471 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000177 -0.016522 -0.001586 2 Atom 0.001053 -0.001783 -0.004537 3 Atom 0.003578 -0.007897 -0.006414 4 Atom 0.005800 -0.004586 -0.003534 5 Atom -0.000855 0.000736 -0.010199 6 Atom -0.006357 0.017383 -0.006837 7 Atom -0.002725 0.002228 -0.003315 8 Atom -0.003238 0.005396 -0.004320 9 Atom -0.007842 0.003896 -0.002242 10 Atom -0.004085 0.003868 -0.000027 11 Atom -0.001559 0.001946 -0.000480 12 Atom -0.001468 0.000897 -0.000550 13 Atom -0.000706 0.000560 -0.000111 14 Atom -0.000762 0.001981 -0.000425 15 Atom 0.000283 0.000259 -0.001004 16 Atom -0.002414 -0.000442 0.002283 17 Atom 0.000344 -0.000112 -0.001267 18 Atom 0.004189 0.000724 0.002307 19 Atom -0.061604 -0.236787 -0.039363 20 Atom -0.125363 -0.456640 -0.000697 21 Atom -0.015204 0.000858 -0.001168 22 Atom -0.006619 -0.005434 0.003523 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0154 -2.065 -0.737 -0.689 0.8280 0.1016 0.5515 1 C(13) Bbb -0.0053 -0.711 -0.254 -0.237 -0.1107 0.9937 -0.0169 Bcc 0.0207 2.776 0.991 0.926 -0.5497 -0.0471 0.8340 Baa -0.0037 -1.960 -0.699 -0.654 0.7768 0.3329 0.5346 2 H(1) Bbb -0.0028 -1.473 -0.526 -0.491 -0.5930 0.6725 0.4429 Bcc 0.0064 3.433 1.225 1.145 -0.2121 -0.6610 0.7198 Baa -0.0091 -4.835 -1.725 -1.613 0.9201 -0.2147 0.3275 3 H(1) Bbb -0.0062 -3.313 -1.182 -1.105 0.0630 0.9066 0.4172 Bcc 0.0153 8.148 2.907 2.718 -0.3865 -0.3632 0.8478 Baa -0.0051 -2.742 -0.978 -0.915 -0.3369 0.8262 0.4516 4 H(1) Bbb -0.0048 -2.558 -0.913 -0.853 0.5991 -0.1819 0.7798 Bcc 0.0099 5.299 1.891 1.768 0.7264 0.5332 -0.4337 Baa -0.0078 -1.049 -0.374 -0.350 -0.3286 0.4841 0.8109 5 C(13) Bbb -0.0073 -0.973 -0.347 -0.325 0.9431 0.2135 0.2547 Bcc 0.0151 2.022 0.722 0.675 -0.0498 0.8485 -0.5268 Baa -0.0143 -1.925 -0.687 -0.642 -0.6652 0.1022 0.7396 6 C(13) Bbb -0.0091 -1.222 -0.436 -0.408 0.2890 0.9486 0.1289 Bcc 0.0235 3.147 1.123 1.050 0.6884 -0.2995 0.6606 Baa -0.0036 -1.916 -0.684 -0.639 0.7583 -0.0150 -0.6517 7 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 0.5113 0.6339 0.5803 Bcc 0.0062 3.293 1.175 1.098 -0.4044 0.7733 -0.4883 Baa -0.0060 -3.194 -1.140 -1.065 0.8612 0.4413 -0.2522 8 H(1) Bbb -0.0040 -2.152 -0.768 -0.718 -0.2524 0.8020 0.5414 Bcc 0.0100 5.345 1.907 1.783 0.4412 -0.4026 0.8021 Baa -0.0075 -1.006 -0.359 -0.336 -0.3169 -0.0419 0.9475 9 C(13) Bbb -0.0048 -0.647 -0.231 -0.216 0.5477 0.8075 0.2189 Bcc 0.0123 1.653 0.590 0.551 0.7743 -0.5883 0.2330 Baa -0.0101 -5.397 -1.926 -1.800 -0.1733 -0.1743 0.9693 10 H(1) Bbb -0.0068 -3.633 -1.296 -1.212 0.1421 0.9695 0.1997 Bcc 0.0169 9.030 3.222 3.012 0.9746 -0.1723 0.1432 Baa -0.0022 -0.301 -0.107 -0.100 -0.4171 -0.4360 0.7975 11 C(13) Bbb -0.0020 -0.273 -0.097 -0.091 0.0690 0.8597 0.5061 Bcc 0.0043 0.573 0.205 0.191 0.9063 -0.2661 0.3285 Baa -0.0012 -0.646 -0.231 -0.216 -0.4607 -0.2259 0.8583 12 H(1) Bbb -0.0012 -0.644 -0.230 -0.215 0.3593 0.8368 0.4131 Bcc 0.0024 1.291 0.461 0.431 0.8116 -0.4987 0.3044 Baa -0.0013 -0.698 -0.249 -0.233 -0.1484 0.0227 0.9887 13 H(1) Bbb -0.0012 -0.657 -0.234 -0.219 0.1945 0.9809 0.0067 Bcc 0.0025 1.354 0.483 0.452 0.9696 -0.1933 0.1500 Baa -0.0016 -0.835 -0.298 -0.279 -0.5530 -0.4474 0.7028 14 H(1) Bbb -0.0014 -0.769 -0.275 -0.257 -0.0951 0.8720 0.4802 Bcc 0.0030 1.605 0.573 0.535 0.8277 -0.1987 0.5248 Baa -0.0054 -0.729 -0.260 -0.243 -0.1653 0.0713 0.9837 15 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 0.9860 -0.0088 0.1663 Bcc 0.0092 1.229 0.438 0.410 0.0205 0.9974 -0.0688 Baa -0.0042 -2.230 -0.796 -0.744 -0.1828 -0.2317 0.9555 16 H(1) Bbb -0.0039 -2.103 -0.751 -0.702 0.9609 0.1633 0.2234 Bcc 0.0081 4.333 1.546 1.445 -0.2078 0.9590 0.1928 Baa -0.0025 -1.357 -0.484 -0.453 0.1598 0.1667 0.9730 17 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.9858 -0.0780 -0.1485 Bcc 0.0048 2.546 0.908 0.849 0.0512 0.9829 -0.1768 Baa -0.0048 -2.576 -0.919 -0.859 0.1951 -0.2443 0.9499 18 H(1) Bbb -0.0045 -2.423 -0.865 -0.808 0.9262 -0.2727 -0.2604 Bcc 0.0094 4.999 1.784 1.667 0.3226 0.9306 0.1731 Baa -0.8550 61.868 22.076 20.637 0.0825 0.7473 0.6594 19 O(17) Bbb -0.7640 55.279 19.725 18.439 0.0575 -0.6641 0.7454 Bcc 1.6190 -117.147 -41.801 -39.076 0.9949 -0.0236 -0.0978 Baa -1.5248 110.333 39.370 36.803 0.0598 0.9427 0.3282 20 O(17) Bbb -1.4817 107.217 38.258 35.764 0.0872 -0.3325 0.9391 Bcc 3.0065 -217.550 -77.627 -72.567 0.9944 -0.0275 -0.1021 Baa -0.0108 0.778 0.278 0.259 0.5410 0.7022 0.4628 21 O(17) Bbb -0.0099 0.713 0.254 0.238 -0.3230 -0.3346 0.8853 Bcc 0.0206 -1.491 -0.532 -0.497 0.7765 -0.6284 0.0458 Baa -0.0066 -3.527 -1.259 -1.177 0.3754 0.8886 -0.2636 22 H(1) Bbb -0.0053 -2.814 -1.004 -0.939 0.4850 0.0540 0.8728 Bcc 0.0119 6.341 2.263 2.115 0.7898 -0.4555 -0.4108 --------------------------------------------------------------------------------- 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 --- -8.1400 -4.9473 -0.0011 -0.0008 0.0008 7.5184 Low frequencies --- 63.6650 109.3723 137.3885 Diagonal vibrational polarizability: 31.5098881 12.8056066 32.7317639 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 -- 63.6501 109.3717 137.3877 Red. masses -- 3.9420 3.4164 4.9084 Frc consts -- 0.0094 0.0241 0.0546 IR Inten -- 3.9914 4.1684 0.5460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.03 0.01 0.06 0.03 -0.10 -0.15 -0.05 2 1 -0.07 0.10 0.02 -0.06 0.05 0.02 0.00 -0.08 0.01 3 1 -0.02 0.09 -0.08 0.13 0.05 0.03 -0.28 -0.11 -0.11 4 1 -0.01 0.05 -0.06 -0.02 0.17 0.05 -0.06 -0.35 -0.08 5 6 0.01 -0.02 0.03 -0.04 -0.06 0.00 -0.02 0.00 0.00 6 6 0.00 -0.01 0.07 0.00 -0.19 -0.03 -0.07 0.17 0.04 7 1 0.01 -0.02 0.02 0.06 -0.26 -0.26 -0.07 0.24 0.23 8 1 -0.03 -0.05 0.09 0.03 -0.38 0.11 -0.11 0.33 -0.09 9 6 -0.01 0.06 0.09 -0.07 0.02 0.01 -0.06 0.04 -0.03 10 1 0.05 0.10 0.30 -0.22 0.00 0.05 0.00 0.03 -0.10 11 6 0.02 -0.19 -0.03 -0.04 0.21 0.01 -0.04 0.02 -0.06 12 1 -0.04 -0.24 -0.29 0.12 0.24 0.03 -0.10 0.02 0.01 13 1 0.02 -0.11 0.02 -0.11 0.33 0.00 -0.04 -0.06 -0.12 14 1 0.10 -0.41 0.08 -0.11 0.22 0.00 0.01 0.10 -0.10 15 6 0.04 -0.07 0.10 -0.17 -0.03 -0.01 0.15 -0.02 -0.01 16 1 0.07 -0.10 0.15 -0.20 -0.09 -0.03 0.25 0.00 0.12 17 1 0.00 -0.03 0.15 -0.23 -0.04 -0.02 0.08 -0.01 0.01 18 1 0.07 -0.10 0.05 -0.18 0.06 0.01 0.23 -0.08 -0.13 19 8 0.06 -0.09 -0.04 0.04 -0.05 0.00 -0.13 0.02 0.04 20 8 0.05 -0.05 -0.12 0.23 -0.06 0.00 0.37 -0.02 0.06 21 8 -0.13 0.29 -0.05 0.02 0.07 -0.01 -0.13 -0.05 0.00 22 1 -0.28 0.33 0.12 -0.05 -0.01 0.01 -0.07 0.01 -0.03 4 5 6 A A A Frequencies -- 166.0479 214.4664 236.8949 Red. masses -- 3.4981 1.0588 1.0559 Frc consts -- 0.0568 0.0287 0.0349 IR Inten -- 0.1090 0.7496 0.9588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.14 -0.02 0.00 -0.03 0.01 -0.01 0.01 2 1 -0.28 -0.02 -0.18 -0.18 -0.15 -0.15 0.03 -0.01 0.01 3 1 -0.07 0.00 -0.07 0.10 -0.08 0.15 0.02 -0.01 0.01 4 1 -0.01 0.17 -0.31 0.00 0.24 -0.10 0.01 -0.02 0.03 5 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.10 0.00 0.01 0.02 0.00 -0.01 0.00 7 1 0.02 -0.06 0.07 0.00 0.02 0.04 0.01 -0.03 -0.04 8 1 0.00 -0.06 0.10 -0.01 0.03 0.00 0.00 -0.05 0.02 9 6 -0.06 -0.03 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 10 1 -0.13 -0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.04 11 6 0.04 0.10 -0.13 0.00 0.01 -0.01 0.00 -0.01 0.02 12 1 0.12 0.12 -0.05 0.01 0.01 0.00 -0.26 0.01 0.52 13 1 -0.06 0.09 -0.29 -0.01 0.00 -0.02 0.07 -0.50 -0.25 14 1 0.15 0.19 -0.17 0.02 0.01 -0.01 0.20 0.48 -0.22 15 6 0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 16 1 0.21 -0.14 0.21 -0.22 0.26 -0.35 -0.02 0.01 -0.03 17 1 -0.20 0.02 0.01 0.54 -0.06 -0.02 0.00 -0.01 -0.02 18 1 0.21 0.10 -0.21 -0.24 -0.23 0.39 -0.02 0.01 0.00 19 8 0.24 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 20 8 -0.08 0.01 0.10 0.02 -0.01 0.00 0.00 0.00 -0.01 21 8 -0.16 -0.08 0.03 -0.03 -0.01 0.01 -0.01 0.04 -0.01 22 1 -0.22 -0.09 0.08 0.03 0.06 -0.01 -0.08 0.01 0.04 7 8 9 A A A Frequencies -- 254.3296 274.9951 309.1292 Red. masses -- 2.2031 1.4837 2.7803 Frc consts -- 0.0840 0.0661 0.1565 IR Inten -- 1.9575 0.8169 3.0964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 -0.07 0.03 -0.05 0.05 -0.15 -0.02 -0.08 2 1 -0.43 -0.17 -0.26 -0.22 -0.39 -0.25 -0.14 0.09 0.03 3 1 0.11 -0.07 0.19 0.26 -0.25 0.45 -0.34 0.05 -0.21 4 1 -0.04 0.47 -0.25 0.02 0.41 -0.04 -0.08 -0.22 -0.18 5 6 -0.03 0.00 0.00 0.01 0.01 0.02 -0.04 0.00 0.02 6 6 0.00 0.03 -0.06 0.01 0.00 0.03 0.01 -0.01 0.04 7 1 0.01 0.05 -0.01 0.00 -0.01 0.00 -0.03 -0.03 0.03 8 1 0.04 0.08 -0.09 0.01 -0.02 0.05 -0.01 -0.03 0.06 9 6 0.03 0.01 -0.07 0.01 0.00 0.04 0.08 -0.01 0.08 10 1 0.05 0.01 -0.07 0.01 0.00 0.03 0.07 0.00 0.11 11 6 -0.03 -0.03 0.01 0.04 0.01 -0.01 0.22 0.01 -0.11 12 1 -0.11 -0.03 0.09 0.07 0.00 -0.05 0.27 0.01 -0.17 13 1 0.03 -0.12 0.04 0.01 0.03 -0.04 0.07 0.02 -0.32 14 1 -0.05 0.03 -0.02 0.08 -0.02 0.00 0.45 0.02 -0.11 15 6 0.01 -0.07 0.11 0.01 0.05 -0.04 -0.10 0.02 0.00 16 1 0.10 -0.20 0.26 0.10 -0.02 0.09 -0.18 0.02 -0.09 17 1 -0.14 0.02 0.21 -0.22 0.02 -0.09 -0.05 0.00 -0.01 18 1 0.10 -0.10 -0.03 0.11 0.19 -0.20 -0.16 0.04 0.10 19 8 -0.04 0.00 0.02 -0.07 -0.01 0.00 -0.11 0.00 0.02 20 8 0.00 -0.04 0.12 0.01 0.02 -0.11 0.00 0.00 -0.01 21 8 0.14 0.04 -0.08 -0.03 -0.01 0.04 0.12 0.03 0.07 22 1 0.07 -0.06 -0.08 -0.03 0.00 0.05 -0.05 -0.15 0.13 10 11 12 A A A Frequencies -- 330.7502 357.3796 375.2557 Red. masses -- 2.1051 3.5692 1.3061 Frc consts -- 0.1357 0.2686 0.1084 IR Inten -- 20.3293 35.5280 71.8702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.14 0.17 -0.06 -0.05 -0.03 0.02 2 1 -0.10 0.17 0.10 0.06 0.25 0.02 -0.06 -0.04 0.01 3 1 -0.06 0.14 -0.11 0.37 0.21 -0.18 -0.11 -0.04 0.03 4 1 -0.03 0.05 -0.03 0.08 0.31 0.03 -0.03 -0.07 -0.02 5 6 -0.02 0.02 0.05 0.03 -0.04 -0.12 -0.01 -0.01 0.04 6 6 0.01 -0.15 0.01 0.01 0.05 -0.03 0.00 0.04 0.03 7 1 -0.02 -0.24 -0.22 0.01 0.06 -0.01 0.00 0.08 0.14 8 1 0.12 -0.32 0.15 -0.12 0.03 -0.03 0.00 0.13 -0.04 9 6 -0.03 -0.07 0.01 0.04 0.05 0.07 0.01 -0.01 -0.02 10 1 -0.10 -0.08 0.04 0.09 0.05 0.05 0.02 -0.01 -0.03 11 6 0.00 0.01 -0.01 0.09 0.01 0.01 0.01 0.01 0.00 12 1 0.05 0.03 0.05 0.09 0.01 -0.01 0.01 0.01 0.04 13 1 -0.04 0.01 -0.07 0.06 0.00 -0.04 0.02 -0.02 -0.02 14 1 0.01 0.07 -0.04 0.17 0.01 0.02 0.02 0.04 -0.02 15 6 0.17 0.02 0.02 -0.01 -0.07 -0.08 -0.07 0.03 0.00 16 1 0.27 0.20 0.09 0.02 -0.12 -0.04 -0.06 0.06 0.00 17 1 0.29 0.00 0.00 -0.11 -0.05 -0.07 -0.16 -0.01 -0.07 18 1 0.21 -0.15 -0.06 0.02 -0.02 -0.13 -0.05 0.16 -0.02 19 8 -0.11 0.02 0.04 -0.15 -0.03 -0.06 0.07 -0.05 0.02 20 8 -0.01 0.05 -0.05 -0.01 -0.13 0.15 0.00 -0.03 -0.02 21 8 0.00 -0.02 -0.03 -0.13 -0.04 0.10 0.00 -0.01 -0.03 22 1 0.35 0.32 -0.17 0.32 0.43 -0.06 0.62 0.60 -0.29 13 14 15 A A A Frequencies -- 392.4929 446.7873 477.0159 Red. masses -- 2.3798 2.5301 2.0845 Frc consts -- 0.2160 0.2976 0.2795 IR Inten -- 9.8568 6.1107 9.7335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.07 -0.04 0.01 -0.08 -0.03 -0.01 -0.03 2 1 -0.13 0.22 0.17 -0.20 0.08 0.00 -0.08 0.01 -0.01 3 1 0.09 0.18 -0.06 -0.17 0.06 -0.17 -0.13 0.01 -0.05 4 1 -0.05 0.19 0.07 0.07 -0.06 -0.29 0.04 -0.06 -0.14 5 6 -0.03 -0.05 0.08 0.08 -0.01 0.07 0.04 0.02 0.04 6 6 -0.03 0.04 0.06 0.13 0.00 0.00 0.09 0.01 -0.05 7 1 -0.02 0.11 0.25 0.15 0.00 -0.01 0.29 -0.09 -0.46 8 1 -0.03 0.21 -0.07 0.17 0.00 0.01 0.13 -0.32 0.20 9 6 -0.03 -0.01 -0.02 0.12 -0.04 -0.06 -0.02 0.20 -0.04 10 1 -0.05 -0.01 -0.03 0.16 -0.03 -0.04 0.01 0.18 -0.14 11 6 -0.04 -0.01 -0.04 0.05 0.03 0.14 -0.08 -0.04 -0.04 12 1 -0.05 -0.02 -0.05 0.12 0.06 0.28 -0.38 -0.12 -0.20 13 1 -0.05 -0.02 -0.06 0.17 0.11 0.38 0.04 -0.21 0.01 14 1 -0.01 -0.02 -0.04 -0.29 0.07 0.11 0.04 -0.17 0.03 15 6 0.06 0.09 -0.15 -0.03 0.06 -0.01 0.00 0.06 0.01 16 1 0.10 0.34 -0.16 -0.10 0.04 -0.09 -0.03 0.07 -0.02 17 1 0.09 -0.11 -0.40 -0.07 -0.01 -0.09 -0.03 0.02 -0.04 18 1 0.10 0.20 -0.20 -0.06 0.22 0.06 -0.01 0.14 0.04 19 8 0.01 -0.12 0.05 -0.08 -0.04 0.06 0.00 -0.05 0.03 20 8 0.00 -0.11 0.01 -0.01 -0.02 -0.02 0.00 -0.04 0.00 21 8 0.08 0.03 -0.03 -0.12 -0.01 -0.11 0.00 -0.05 0.11 22 1 -0.22 -0.31 0.07 -0.34 -0.02 0.10 0.14 -0.10 -0.07 16 17 18 A A A Frequencies -- 542.9550 587.6295 768.1755 Red. masses -- 3.1386 3.7833 5.5587 Frc consts -- 0.5452 0.7697 1.9326 IR Inten -- 3.8025 2.2079 4.6400 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.12 0.13 -0.03 -0.12 -0.11 0.00 0.11 2 1 -0.13 0.13 0.03 0.25 -0.13 -0.24 -0.13 0.00 0.13 3 1 0.19 0.08 -0.30 -0.09 -0.08 0.02 -0.13 -0.01 0.14 4 1 0.19 0.09 -0.27 0.19 -0.17 -0.19 -0.11 -0.01 0.12 5 6 0.14 -0.14 0.05 0.12 0.16 -0.03 0.04 -0.10 0.10 6 6 0.04 -0.02 0.12 -0.01 -0.03 0.10 0.16 -0.03 0.26 7 1 0.10 0.09 0.38 -0.22 -0.07 0.13 0.25 -0.04 0.20 8 1 -0.04 0.21 -0.06 0.07 0.02 0.06 0.23 -0.04 0.28 9 6 -0.08 0.00 0.00 -0.10 -0.12 0.05 0.02 0.02 -0.03 10 1 -0.18 -0.02 0.01 -0.20 -0.12 0.11 -0.13 -0.01 -0.06 11 6 -0.11 -0.01 -0.06 -0.10 0.00 -0.05 -0.04 0.01 -0.03 12 1 -0.19 -0.03 -0.09 0.02 0.02 -0.02 -0.21 -0.02 -0.02 13 1 -0.11 -0.08 -0.10 -0.19 0.05 -0.14 0.11 -0.09 0.13 14 1 -0.03 -0.03 -0.05 -0.06 0.04 -0.07 -0.14 -0.05 0.00 15 6 -0.05 -0.11 -0.03 0.01 0.23 0.13 0.00 -0.06 0.00 16 1 -0.17 -0.25 -0.15 -0.09 0.08 0.03 -0.05 0.04 -0.10 17 1 -0.14 -0.13 -0.05 -0.05 0.28 0.18 -0.08 -0.26 -0.25 18 1 -0.11 0.09 0.09 -0.04 0.34 0.23 0.00 0.18 0.01 19 8 -0.07 0.05 0.12 -0.08 -0.06 -0.08 -0.06 0.17 -0.39 20 8 0.00 0.14 -0.06 0.00 -0.14 0.05 0.01 -0.02 0.08 21 8 0.06 0.02 0.01 0.05 0.03 -0.02 0.02 -0.01 -0.04 22 1 0.16 0.01 -0.09 0.03 -0.01 -0.03 0.03 -0.02 -0.05 19 20 21 A A A Frequencies -- 846.3720 882.2378 901.8842 Red. masses -- 2.7359 2.8845 1.5291 Frc consts -- 1.1547 1.3228 0.7328 IR Inten -- 1.6602 6.1945 1.2832 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.07 -0.09 0.08 0.06 0.02 -0.01 0.01 2 1 0.32 -0.05 -0.16 0.12 -0.08 -0.11 -0.06 0.01 0.03 3 1 0.11 -0.04 0.06 -0.32 -0.01 0.29 0.00 0.01 -0.03 4 1 -0.11 -0.01 0.20 -0.11 -0.09 0.12 0.06 0.01 -0.08 5 6 -0.05 0.09 -0.07 0.04 0.17 -0.10 0.03 0.00 0.05 6 6 -0.07 0.03 0.26 0.18 0.02 0.04 -0.07 0.15 0.01 7 1 -0.08 -0.11 -0.10 0.06 0.01 0.07 -0.04 -0.03 -0.49 8 1 -0.09 -0.26 0.47 0.30 0.09 0.00 0.07 -0.27 0.34 9 6 0.00 0.09 -0.01 0.04 -0.09 0.01 -0.01 -0.05 0.03 10 1 -0.07 0.05 -0.16 0.07 -0.06 0.11 0.28 0.00 0.03 11 6 0.07 0.03 0.02 -0.11 -0.02 -0.08 -0.04 -0.05 0.00 12 1 -0.19 -0.03 -0.03 0.04 0.03 0.06 0.34 0.04 0.11 13 1 0.27 -0.13 0.20 -0.15 0.10 -0.04 -0.27 0.19 -0.16 14 1 0.04 -0.10 0.09 -0.32 0.10 -0.16 -0.05 0.14 -0.09 15 6 -0.02 -0.05 -0.07 -0.01 -0.10 -0.14 0.02 -0.07 0.00 16 1 -0.01 -0.15 -0.03 -0.04 -0.35 -0.12 -0.08 -0.05 -0.14 17 1 0.02 0.08 0.09 0.01 0.10 0.12 -0.09 -0.19 -0.16 18 1 -0.04 -0.21 -0.06 -0.05 -0.30 -0.09 -0.01 0.18 0.06 19 8 0.00 -0.04 0.07 -0.01 -0.05 0.06 0.01 0.01 -0.01 20 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.03 -0.05 -0.14 0.00 0.04 0.08 0.02 0.00 -0.03 22 1 0.01 -0.09 -0.15 0.03 0.09 0.09 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 949.3056 955.0383 1001.4643 Red. masses -- 1.8746 1.4266 1.6224 Frc consts -- 0.9953 0.7667 0.9587 IR Inten -- 9.8447 0.9328 8.6936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.10 -0.07 -0.08 0.03 -0.03 -0.04 -0.07 2 1 -0.24 0.04 0.15 -0.19 0.16 0.27 0.16 0.05 0.00 3 1 -0.16 0.04 0.05 0.34 0.03 -0.25 0.32 -0.03 -0.13 4 1 0.02 0.03 -0.06 -0.18 0.23 0.19 -0.20 0.10 0.24 5 6 0.11 0.04 -0.04 0.02 -0.05 -0.06 -0.08 -0.05 -0.01 6 6 0.01 0.01 -0.05 -0.03 0.00 0.03 0.12 0.03 0.02 7 1 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 0.38 0.08 0.00 8 1 0.04 0.04 -0.07 -0.10 -0.07 0.07 0.18 0.05 0.02 9 6 -0.09 0.01 0.07 0.04 0.00 -0.02 -0.01 0.00 0.05 10 1 -0.21 -0.03 -0.03 0.11 0.02 0.01 0.13 0.01 0.01 11 6 0.02 0.04 0.12 -0.01 -0.02 -0.05 -0.07 -0.02 0.07 12 1 -0.07 -0.03 -0.20 0.03 0.01 0.10 0.17 0.01 -0.09 13 1 -0.12 -0.10 -0.20 0.06 0.05 0.10 -0.37 0.08 -0.30 14 1 0.53 -0.13 0.22 -0.24 0.06 -0.10 0.30 0.04 0.06 15 6 0.06 -0.02 -0.06 0.06 0.09 -0.02 -0.04 0.05 0.01 16 1 -0.13 -0.38 -0.20 -0.09 -0.33 -0.10 0.09 0.13 0.16 17 1 -0.10 0.13 0.12 -0.07 0.34 0.29 0.08 0.12 0.10 18 1 -0.07 0.11 0.17 -0.08 0.09 0.22 0.01 -0.18 -0.09 19 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.04 -0.09 0.00 0.01 0.03 0.01 -0.03 -0.05 22 1 -0.04 -0.02 -0.05 0.04 0.01 -0.01 -0.05 0.05 0.05 25 26 27 A A A Frequencies -- 1034.1200 1072.0487 1085.3876 Red. masses -- 1.3509 1.8943 1.7430 Frc consts -- 0.8512 1.2827 1.2098 IR Inten -- 3.7134 37.7480 9.2916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.08 0.01 0.02 0.00 0.03 -0.08 -0.02 2 1 0.39 -0.02 -0.16 0.03 -0.02 -0.04 -0.14 0.10 0.17 3 1 0.19 -0.07 0.10 -0.05 -0.01 0.05 0.25 0.02 -0.26 4 1 -0.31 0.02 0.40 0.02 -0.03 -0.02 0.03 0.14 -0.06 5 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.06 0.06 0.03 6 6 0.01 -0.01 -0.03 0.02 -0.01 0.02 0.04 0.10 0.00 7 1 -0.02 0.00 0.00 0.24 0.05 0.03 -0.22 -0.04 -0.20 8 1 0.14 0.06 -0.07 0.12 0.07 -0.03 0.51 0.01 0.11 9 6 -0.02 -0.02 -0.03 -0.18 0.04 -0.10 -0.06 -0.13 -0.06 10 1 -0.09 -0.03 -0.02 -0.12 0.07 0.03 -0.32 -0.17 -0.12 11 6 0.02 0.01 0.01 0.11 -0.11 0.06 0.05 0.05 0.01 12 1 -0.02 -0.01 -0.01 0.50 0.00 0.30 -0.21 -0.02 -0.08 13 1 0.05 -0.03 0.02 0.01 0.14 0.08 0.21 -0.16 0.10 14 1 0.05 -0.03 0.03 0.00 0.12 -0.05 0.10 -0.14 0.11 15 6 0.08 -0.04 0.06 -0.01 0.01 -0.04 -0.03 -0.02 -0.02 16 1 -0.14 -0.04 -0.21 0.01 -0.09 0.02 0.02 0.03 0.04 17 1 -0.17 -0.23 -0.20 0.04 0.11 0.09 0.03 -0.02 -0.01 18 1 0.01 0.46 0.20 -0.02 -0.13 -0.02 0.00 -0.14 -0.09 19 8 0.00 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 -0.01 20 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 21 8 -0.01 0.02 0.03 -0.02 0.04 0.04 0.00 0.05 0.06 22 1 0.01 -0.01 -0.01 0.21 -0.39 -0.44 -0.01 0.05 0.07 28 29 30 A A A Frequencies -- 1158.5287 1190.7945 1222.2893 Red. masses -- 2.0240 2.1704 2.2501 Frc consts -- 1.6006 1.8133 1.9806 IR Inten -- 12.7841 33.6097 15.4495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.03 -0.02 0.06 -0.02 0.05 -0.01 -0.05 2 1 -0.21 0.11 0.22 0.15 -0.08 -0.15 0.12 -0.02 -0.07 3 1 0.14 0.04 -0.22 -0.09 -0.03 0.18 0.13 -0.01 -0.05 4 1 -0.05 0.18 0.02 -0.05 -0.12 0.08 0.08 -0.03 -0.10 5 6 0.02 0.10 -0.12 0.02 -0.13 0.02 -0.14 0.04 0.18 6 6 0.09 0.00 -0.02 0.03 0.11 -0.07 0.00 -0.03 -0.06 7 1 -0.13 -0.01 0.05 0.41 0.13 -0.25 -0.32 -0.04 0.13 8 1 -0.01 0.05 -0.06 -0.13 -0.06 0.03 0.48 0.12 -0.11 9 6 -0.05 0.06 0.14 -0.11 -0.08 0.16 0.03 0.09 0.10 10 1 -0.15 0.08 0.34 -0.28 -0.11 0.13 0.00 0.15 0.41 11 6 0.02 -0.03 -0.05 0.06 0.02 -0.08 -0.01 -0.01 -0.03 12 1 0.01 0.00 0.16 -0.20 0.00 0.15 -0.05 0.00 0.05 13 1 0.08 0.08 0.13 0.31 -0.05 0.25 0.00 0.08 0.05 14 1 -0.24 0.05 -0.09 -0.29 -0.10 -0.03 -0.13 0.05 -0.07 15 6 -0.03 -0.05 0.08 -0.01 0.04 -0.02 0.06 -0.01 -0.07 16 1 0.01 0.32 0.03 0.06 -0.03 0.08 -0.07 -0.33 -0.14 17 1 0.00 -0.30 -0.24 0.04 0.17 0.14 -0.13 0.12 0.09 18 1 0.10 0.13 -0.12 -0.04 -0.06 0.04 -0.10 -0.07 0.17 19 8 0.01 -0.04 0.01 0.00 0.02 0.01 0.01 0.07 0.00 20 8 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.08 -0.02 21 8 0.00 -0.04 -0.06 0.03 -0.02 -0.04 -0.01 -0.05 -0.04 22 1 0.08 -0.22 -0.25 -0.04 0.09 0.09 0.04 -0.08 -0.11 31 32 33 A A A Frequencies -- 1252.3224 1281.5444 1302.0369 Red. masses -- 2.2784 5.2552 1.4509 Frc consts -- 2.1053 5.0852 1.4492 IR Inten -- 27.1748 9.1601 58.2310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.04 0.04 -0.02 0.05 0.02 0.03 0.02 2 1 0.14 0.09 0.04 -0.19 -0.01 0.06 -0.05 -0.08 -0.08 3 1 0.15 -0.08 0.11 -0.14 0.06 -0.09 -0.11 0.02 0.04 4 1 -0.25 0.04 0.29 0.10 0.06 -0.11 0.05 -0.09 -0.03 5 6 0.23 -0.02 0.07 -0.10 0.06 -0.15 -0.06 -0.09 -0.06 6 6 -0.02 0.03 -0.04 0.02 -0.02 0.05 0.03 0.04 0.01 7 1 -0.53 -0.09 -0.04 0.54 0.08 0.00 -0.10 -0.02 -0.04 8 1 -0.10 -0.08 0.03 -0.22 0.01 -0.01 0.02 -0.06 0.08 9 6 0.04 0.00 -0.01 -0.03 -0.05 -0.01 0.05 -0.08 0.00 10 1 -0.05 0.02 0.15 0.14 -0.07 -0.23 0.31 0.01 0.35 11 6 -0.01 0.01 0.01 0.00 0.02 0.00 -0.02 0.07 0.02 12 1 -0.04 0.00 -0.06 0.00 0.01 -0.01 -0.21 0.01 -0.17 13 1 -0.05 0.00 -0.05 0.04 -0.06 0.00 0.00 -0.12 -0.10 14 1 0.03 0.01 0.01 0.03 -0.05 0.03 0.04 -0.08 0.09 15 6 -0.10 0.01 -0.01 0.04 -0.04 0.08 0.02 0.02 0.01 16 1 0.12 0.09 0.23 -0.11 0.10 -0.14 0.00 0.02 0.00 17 1 0.23 -0.02 -0.01 -0.12 -0.20 -0.15 -0.02 0.04 0.03 18 1 0.03 -0.28 -0.22 0.08 0.21 0.02 -0.01 0.09 0.07 19 8 0.00 0.10 0.03 0.03 0.32 0.16 0.00 -0.01 0.01 20 8 -0.01 -0.10 -0.04 -0.02 -0.30 -0.14 0.00 0.02 0.00 21 8 -0.02 0.01 0.00 0.00 0.02 0.01 -0.04 0.04 0.01 22 1 0.07 -0.18 -0.19 -0.02 0.03 0.05 0.20 -0.47 -0.53 34 35 36 A A A Frequencies -- 1325.6052 1364.2187 1406.2692 Red. masses -- 1.6660 1.3525 1.3619 Frc consts -- 1.7249 1.4830 1.5868 IR Inten -- 6.8968 4.5505 22.5363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 0.01 -0.02 2 1 0.12 0.09 0.09 -0.11 0.01 0.02 -0.05 0.00 -0.01 3 1 0.16 -0.02 -0.07 -0.09 -0.01 0.08 -0.01 -0.01 0.03 4 1 -0.04 0.13 -0.01 -0.03 -0.06 0.07 -0.03 -0.03 0.07 5 6 0.06 0.14 0.10 0.06 -0.06 -0.08 -0.03 -0.02 0.02 6 6 -0.08 -0.06 -0.02 -0.10 -0.03 0.02 0.11 -0.01 -0.02 7 1 0.58 0.12 0.02 0.01 -0.01 0.00 -0.46 -0.09 0.12 8 1 -0.12 0.06 -0.11 0.75 0.17 -0.04 -0.20 -0.09 0.02 9 6 -0.04 -0.06 0.03 -0.05 0.03 0.01 -0.12 0.00 0.04 10 1 0.56 0.03 0.09 0.38 0.11 0.08 0.59 0.01 -0.42 11 6 0.01 0.07 -0.02 -0.01 0.02 -0.03 0.00 0.02 -0.04 12 1 -0.16 0.02 -0.05 0.02 0.03 0.08 0.04 0.05 0.19 13 1 0.13 -0.12 0.02 0.11 0.00 0.14 0.11 0.00 0.13 14 1 -0.01 -0.12 0.08 0.10 -0.05 0.02 0.11 -0.15 0.06 15 6 -0.01 -0.02 -0.02 -0.03 -0.01 0.00 0.01 0.02 0.00 16 1 -0.04 -0.11 -0.03 0.08 0.17 0.09 -0.01 -0.05 -0.01 17 1 0.03 -0.07 -0.07 0.10 0.07 0.11 -0.07 -0.03 -0.06 18 1 0.02 -0.13 -0.09 0.00 0.14 -0.02 -0.02 -0.10 0.05 19 8 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.01 0.00 0.01 -0.02 0.00 0.01 0.01 0.00 22 1 0.05 -0.10 -0.13 -0.06 0.10 0.13 -0.01 0.05 0.04 37 38 39 A A A Frequencies -- 1409.3170 1413.7818 1427.8348 Red. masses -- 1.2958 1.2489 1.2667 Frc consts -- 1.5163 1.4707 1.5215 IR Inten -- 15.8213 3.0897 13.9431 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.08 0.05 -0.01 -0.05 -0.05 0.00 0.04 2 1 -0.32 0.24 0.22 -0.19 0.14 0.13 0.26 -0.10 -0.09 3 1 -0.29 -0.15 0.27 -0.19 -0.09 0.16 0.19 0.08 -0.16 4 1 -0.16 0.07 0.34 -0.09 0.05 0.21 0.09 0.04 -0.24 5 6 -0.02 0.03 0.03 -0.02 0.02 0.02 0.00 0.03 0.02 6 6 0.00 -0.01 -0.01 0.02 0.01 0.01 0.02 0.00 -0.02 7 1 0.03 0.01 0.03 0.04 -0.01 -0.07 -0.03 0.03 0.09 8 1 -0.04 -0.02 -0.01 -0.21 0.00 -0.01 -0.12 -0.09 0.04 9 6 0.00 0.00 0.02 0.02 -0.01 -0.05 0.01 -0.01 0.01 10 1 0.01 -0.05 -0.20 -0.12 0.06 0.44 -0.02 -0.04 -0.12 11 6 0.05 -0.01 0.03 -0.09 0.02 -0.04 -0.04 0.00 -0.02 12 1 -0.18 -0.07 -0.11 0.34 0.12 0.16 0.13 0.04 0.08 13 1 -0.13 0.06 -0.17 0.23 -0.15 0.28 0.07 -0.04 0.10 14 1 -0.24 0.08 -0.04 0.42 -0.15 0.07 0.15 -0.06 0.02 15 6 0.00 -0.06 -0.04 0.01 -0.01 -0.01 -0.02 -0.11 -0.06 16 1 0.13 0.22 0.06 0.01 0.02 -0.01 0.20 0.36 0.10 17 1 0.00 0.16 0.22 -0.03 0.02 0.03 0.10 0.26 0.39 18 1 -0.08 0.24 0.11 -0.02 0.02 0.03 -0.09 0.46 0.11 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 22 1 0.02 -0.06 -0.06 -0.02 0.05 0.07 0.01 -0.07 -0.06 40 41 42 A A A Frequencies -- 1447.3459 1475.7165 1488.6567 Red. masses -- 1.4737 1.0796 1.0519 Frc consts -- 1.8189 1.3852 1.3735 IR Inten -- 14.9653 1.0296 4.4414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 2 1 0.07 -0.05 -0.04 -0.19 -0.08 -0.07 0.26 0.16 0.14 3 1 0.03 0.03 -0.07 0.06 0.03 -0.06 -0.13 -0.07 0.13 4 1 0.02 0.02 -0.06 -0.04 -0.16 0.13 0.04 0.25 -0.17 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 6 6 0.06 0.01 0.02 -0.01 0.02 -0.07 0.00 0.01 -0.02 7 1 -0.13 -0.07 -0.07 0.06 0.24 0.53 0.00 0.06 0.12 8 1 -0.23 0.02 -0.02 0.08 -0.47 0.33 0.04 -0.12 0.09 9 6 -0.11 0.00 -0.12 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 10 1 0.23 0.19 0.62 0.01 0.01 0.08 0.07 0.00 0.02 11 6 0.08 0.01 0.05 0.00 -0.01 0.01 -0.01 -0.02 0.02 12 1 -0.16 -0.06 -0.17 0.01 -0.02 -0.14 -0.04 -0.07 -0.36 13 1 -0.07 -0.03 -0.20 0.06 -0.01 0.09 0.13 0.08 0.29 14 1 -0.24 0.06 0.01 0.03 0.14 -0.06 0.16 0.42 -0.20 15 6 0.00 -0.03 -0.01 -0.02 0.00 0.02 0.02 0.01 -0.01 16 1 0.03 0.11 -0.01 -0.10 -0.15 -0.06 0.09 0.15 0.05 17 1 0.01 0.08 0.11 0.23 -0.01 0.02 -0.29 -0.02 -0.07 18 1 0.00 0.11 0.00 0.12 0.13 -0.18 -0.12 -0.20 0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.11 0.25 0.31 -0.01 0.04 0.04 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1492.8914 1494.4568 1504.0031 Red. masses -- 1.0499 1.0615 1.0527 Frc consts -- 1.3787 1.3968 1.4030 IR Inten -- 0.2942 4.6387 4.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.01 0.02 0.00 0.01 -0.03 0.00 2 1 0.10 0.29 0.25 -0.23 -0.15 -0.14 0.28 0.09 0.08 3 1 0.23 -0.20 0.39 0.14 0.06 -0.12 -0.32 -0.01 0.01 4 1 0.13 -0.16 -0.26 -0.04 -0.24 0.15 0.01 0.42 -0.09 5 6 -0.02 -0.02 0.00 -0.01 0.01 0.03 -0.03 -0.02 0.00 6 6 0.01 0.00 0.01 0.02 -0.01 0.03 0.01 0.00 0.01 7 1 -0.04 -0.02 -0.03 -0.02 -0.13 -0.30 -0.04 -0.03 -0.04 8 1 -0.01 0.02 -0.01 -0.12 0.26 -0.19 -0.02 0.02 -0.02 9 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.01 -0.01 10 1 0.01 0.00 -0.02 0.07 -0.02 -0.06 0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.01 -0.01 -0.01 12 1 -0.03 0.00 0.02 -0.08 -0.07 -0.31 -0.22 -0.03 0.13 13 1 -0.01 0.04 0.02 0.11 0.13 0.30 -0.08 0.26 0.08 14 1 0.03 0.00 0.00 0.19 0.40 -0.19 0.16 0.00 0.00 15 6 0.01 -0.01 0.04 -0.01 -0.01 0.00 -0.03 0.01 0.01 16 1 -0.28 0.11 -0.35 -0.05 -0.08 -0.04 -0.03 -0.34 0.08 17 1 0.00 0.15 0.21 0.18 0.03 0.07 0.46 -0.05 -0.03 18 1 0.25 0.02 -0.37 0.07 0.13 -0.12 0.08 0.28 -0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.02 -0.02 -0.03 0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1507.6097 1520.1688 3044.0652 Red. masses -- 1.0575 1.0546 1.0832 Frc consts -- 1.4161 1.4359 5.9135 IR Inten -- 3.1670 7.0247 9.2509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 2 1 -0.11 -0.07 -0.06 -0.09 0.19 0.17 0.00 0.01 -0.01 3 1 0.08 0.03 -0.06 0.36 -0.15 0.30 0.00 -0.01 0.00 4 1 -0.02 -0.12 0.07 0.11 -0.35 -0.18 0.01 0.00 0.01 5 6 0.02 0.01 0.00 -0.02 0.02 -0.03 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 7 1 0.07 0.04 0.06 0.03 0.01 0.01 0.07 -0.29 0.10 8 1 -0.03 -0.07 0.05 -0.04 -0.01 0.01 -0.01 0.04 0.05 9 6 0.01 -0.02 -0.03 0.00 0.00 -0.01 0.01 -0.08 0.02 10 1 -0.02 0.00 0.11 0.00 0.01 0.04 -0.13 0.91 -0.17 11 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.46 -0.05 0.34 -0.05 -0.01 0.03 0.02 -0.12 0.01 13 1 -0.19 0.55 0.11 -0.02 0.06 0.01 -0.02 -0.01 0.01 14 1 0.32 -0.08 0.03 0.03 0.00 0.00 0.01 -0.01 -0.02 15 6 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 16 1 0.01 0.19 -0.06 0.24 -0.24 0.36 -0.01 0.00 0.01 17 1 -0.24 0.04 0.03 0.20 -0.17 -0.21 0.00 0.02 -0.01 18 1 -0.03 -0.14 0.06 -0.19 0.15 0.29 0.02 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.02 0.02 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 3052.1508 3056.2033 3058.6030 Red. masses -- 1.0429 1.0514 1.0384 Frc consts -- 5.7241 5.7861 5.7234 IR Inten -- 4.7499 26.6147 14.0420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 0.03 2 1 0.00 0.03 -0.04 0.02 -0.17 0.17 -0.04 0.37 -0.38 3 1 0.00 -0.03 -0.02 0.01 0.18 0.08 -0.03 -0.39 -0.18 4 1 0.04 0.00 0.02 -0.21 -0.02 -0.11 0.49 0.06 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.03 0.01 -0.02 0.04 0.00 -0.01 0.02 7 1 0.09 -0.36 0.13 -0.12 0.52 -0.18 -0.05 0.22 -0.08 8 1 -0.03 0.20 0.25 0.04 -0.28 -0.35 0.02 -0.12 -0.15 9 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 10 1 0.01 -0.09 0.02 -0.03 0.24 -0.04 -0.01 0.09 -0.02 11 6 0.03 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 12 1 -0.09 0.56 -0.07 -0.05 0.31 -0.04 -0.01 0.08 -0.01 13 1 -0.30 -0.16 0.21 -0.21 -0.11 0.14 -0.06 -0.03 0.04 14 1 0.03 -0.22 -0.43 0.02 -0.13 -0.26 0.00 -0.04 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 1 -0.02 0.00 0.01 0.03 -0.01 -0.02 0.11 -0.02 -0.08 17 1 0.00 0.03 -0.02 0.00 -0.04 0.03 -0.01 -0.15 0.12 18 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.17 0.01 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3065.7998 3104.6653 3129.5775 Red. masses -- 1.0379 1.1027 1.1018 Frc consts -- 5.7477 6.2626 6.3579 IR Inten -- 19.3182 11.0402 28.0768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.10 -0.10 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 -0.01 -0.12 -0.06 0.00 -0.03 -0.01 0.00 -0.01 0.00 4 1 0.14 0.02 0.07 -0.02 0.00 -0.01 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.02 -0.08 -0.04 0.00 -0.01 -0.01 7 1 -0.03 0.14 -0.05 -0.12 0.52 -0.20 -0.02 0.08 -0.03 8 1 0.01 -0.07 -0.09 -0.07 0.47 0.63 -0.01 0.07 0.10 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.02 0.00 -0.01 0.12 -0.02 -0.02 0.13 -0.02 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 -0.03 12 1 0.00 0.02 0.00 0.02 -0.13 0.02 -0.12 0.67 -0.10 13 1 -0.02 -0.01 0.01 -0.02 -0.01 0.02 0.14 0.05 -0.10 14 1 0.00 -0.01 -0.02 0.01 -0.04 -0.09 -0.03 0.28 0.60 15 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.34 0.06 0.27 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.43 -0.36 0.00 -0.03 0.02 0.00 -0.03 0.02 18 1 0.53 -0.03 0.33 0.03 0.00 0.02 0.03 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3134.1296 3140.3419 3142.5897 Red. masses -- 1.1028 1.1019 1.1025 Frc consts -- 6.3822 6.4023 6.4150 IR Inten -- 3.1794 26.9727 22.0059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.06 0.03 -0.02 0.03 0.00 0.00 0.00 2 1 0.04 -0.45 0.46 -0.02 0.24 -0.25 0.00 0.03 -0.03 3 1 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.52 0.07 0.26 -0.29 -0.04 -0.15 -0.03 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 -0.01 -0.01 0.04 -0.01 0.00 0.02 -0.01 8 1 0.00 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.03 0.07 12 1 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.05 0.21 -0.02 13 1 0.01 0.00 -0.01 -0.06 -0.03 0.04 0.64 0.34 -0.43 14 1 0.00 0.01 0.02 0.00 0.03 0.06 0.01 -0.21 -0.41 15 6 0.02 -0.02 0.03 0.03 -0.04 0.06 0.00 0.00 0.01 16 1 0.01 -0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 17 1 0.02 0.27 -0.22 0.05 0.51 -0.41 0.00 0.05 -0.04 18 1 -0.27 0.01 -0.16 -0.48 0.02 -0.29 -0.05 0.00 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3152.5529 3163.8870 3889.8094 Red. masses -- 1.1026 1.1019 1.0664 Frc consts -- 6.4562 6.4988 9.5066 IR Inten -- 9.5501 5.4678 33.5745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.20 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.78 0.37 0.00 0.02 0.01 0.00 0.00 0.00 4 1 0.33 0.03 0.17 0.02 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 16 1 -0.02 0.00 0.02 0.68 -0.14 -0.55 0.00 0.00 0.00 17 1 0.00 0.02 -0.01 0.00 0.22 -0.17 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 0.29 -0.02 0.19 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.64 0.39 -0.66 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 785.388691603.197881697.10200 X 0.99917 0.03991 0.00847 Y -0.04055 0.99446 0.09699 Z -0.00456 -0.09726 0.99525 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11028 0.05403 0.05104 Rotational constants (GHZ): 2.29790 1.12571 1.06343 Zero-point vibrational energy 499993.2 (Joules/Mol) 119.50125 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.58 157.36 197.67 238.91 308.57 (Kelvin) 340.84 365.92 395.66 444.77 475.88 514.19 539.91 564.71 642.83 686.32 781.19 845.47 1105.23 1217.74 1269.34 1297.61 1365.84 1374.09 1440.88 1487.87 1542.44 1561.63 1666.86 1713.29 1758.60 1801.81 1843.85 1873.34 1907.25 1962.80 2023.31 2027.69 2034.11 2054.33 2082.41 2123.22 2141.84 2147.94 2150.19 2163.92 2169.11 2187.18 4379.73 4391.36 4397.19 4400.64 4411.00 4466.92 4502.76 4509.31 4518.25 4521.48 4535.81 4552.12 5596.56 Zero-point correction= 0.190437 (Hartree/Particle) Thermal correction to Energy= 0.201371 Thermal correction to Enthalpy= 0.202315 Thermal correction to Gibbs Free Energy= 0.154252 Sum of electronic and zero-point Energies= -461.858994 Sum of electronic and thermal Energies= -461.848061 Sum of electronic and thermal Enthalpies= -461.847117 Sum of electronic and thermal Free Energies= -461.895180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.362 40.351 101.156 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.148 Vibrational 124.585 34.390 30.061 Vibration 1 0.597 1.972 4.341 Vibration 2 0.606 1.942 3.280 Vibration 3 0.614 1.916 2.840 Vibration 4 0.624 1.884 2.480 Vibration 5 0.644 1.819 2.005 Vibration 6 0.656 1.784 1.826 Vibration 7 0.665 1.755 1.700 Vibration 8 0.677 1.720 1.565 Vibration 9 0.698 1.656 1.367 Vibration 10 0.713 1.614 1.256 Vibration 11 0.733 1.560 1.133 Vibration 12 0.746 1.523 1.058 Vibration 13 0.760 1.486 0.991 Vibration 14 0.806 1.368 0.806 Vibration 15 0.834 1.301 0.718 Vibration 16 0.898 1.155 0.559 Vibration 17 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.111961D-70 -70.950931 -163.370557 Total V=0 0.440543D+17 16.643988 38.324198 Vib (Bot) 0.177274D-84 -84.751354 -195.147204 Vib (Bot) 1 0.324293D+01 0.510937 1.176476 Vib (Bot) 2 0.187287D+01 0.272508 0.627472 Vib (Bot) 3 0.148105D+01 0.170569 0.392749 Vib (Bot) 4 0.121521D+01 0.084651 0.194917 Vib (Bot) 5 0.924422D+00 -0.034130 -0.078587 Vib (Bot) 6 0.828877D+00 -0.081510 -0.187684 Vib (Bot) 7 0.765811D+00 -0.115878 -0.266819 Vib (Bot) 8 0.700979D+00 -0.154295 -0.355277 Vib (Bot) 9 0.612004D+00 -0.213246 -0.491016 Vib (Bot) 10 0.564656D+00 -0.248216 -0.571539 Vib (Bot) 11 0.513766D+00 -0.289234 -0.665987 Vib (Bot) 12 0.483412D+00 -0.315683 -0.726887 Vib (Bot) 13 0.456595D+00 -0.340469 -0.783959 Vib (Bot) 14 0.384822D+00 -0.414740 -0.954974 Vib (Bot) 15 0.351506D+00 -0.454067 -1.045528 Vib (Bot) 16 0.290985D+00 -0.536129 -1.234483 Vib (Bot) 17 0.257333D+00 -0.589505 -1.357386 Vib (V=0) 0.697534D+03 2.843566 6.547552 Vib (V=0) 1 0.378124D+01 0.577635 1.330053 Vib (V=0) 2 0.243846D+01 0.387116 0.891368 Vib (V=0) 3 0.206317D+01 0.314535 0.724244 Vib (V=0) 4 0.181405D+01 0.258650 0.595564 Vib (V=0) 5 0.155098D+01 0.190606 0.438886 Vib (V=0) 6 0.146801D+01 0.166728 0.383906 Vib (V=0) 7 0.141459D+01 0.150629 0.346837 Vib (V=0) 8 0.136103D+01 0.133867 0.308241 Vib (V=0) 9 0.129028D+01 0.110685 0.254863 Vib (V=0) 10 0.125421D+01 0.098371 0.226508 Vib (V=0) 11 0.121691D+01 0.085257 0.196313 Vib (V=0) 12 0.119548D+01 0.077541 0.178544 Vib (V=0) 13 0.117711D+01 0.070817 0.163063 Vib (V=0) 14 0.113094D+01 0.053440 0.123051 Vib (V=0) 15 0.111119D+01 0.045789 0.105434 Vib (V=0) 16 0.107851D+01 0.032824 0.075579 Vib (V=0) 17 0.106233D+01 0.026261 0.060469 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.523283D+06 5.718736 13.167877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011385 0.000005630 -0.000012476 2 1 -0.000001574 -0.000003409 0.000004383 3 1 -0.000002258 0.000002775 0.000002476 4 1 -0.000004495 -0.000001406 -0.000001408 5 6 0.000012847 -0.000052934 0.000045028 6 6 -0.000005870 0.000016179 -0.000033262 7 1 0.000003282 -0.000005366 0.000005323 8 1 -0.000000123 0.000003913 0.000005781 9 6 -0.000014692 0.000009356 0.000038753 10 1 0.000000267 -0.000000485 -0.000005978 11 6 0.000001145 0.000003715 0.000001670 12 1 0.000001369 -0.000002126 0.000000353 13 1 0.000002922 0.000003137 -0.000002258 14 1 0.000001553 0.000003231 0.000004078 15 6 -0.000002072 0.000008407 -0.000003708 16 1 0.000003587 -0.000000084 0.000001162 17 1 0.000000459 -0.000007135 0.000004792 18 1 -0.000003936 -0.000001375 0.000000591 19 8 0.000001637 0.000056375 -0.000015756 20 8 -0.000004266 -0.000023378 -0.000012498 21 8 -0.000002089 -0.000020989 -0.000023519 22 1 0.000000923 0.000005969 -0.000003526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056375 RMS 0.000014677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043255 RMS 0.000006459 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 --- 0.00205 0.00234 0.00262 0.00316 0.00340 Eigenvalues --- 0.00801 0.01055 0.03674 0.03849 0.03991 Eigenvalues --- 0.04264 0.04400 0.04465 0.04511 0.04574 Eigenvalues --- 0.04633 0.04710 0.05753 0.06593 0.07030 Eigenvalues --- 0.07175 0.07727 0.11299 0.12306 0.12448 Eigenvalues --- 0.12648 0.12900 0.13654 0.14338 0.14493 Eigenvalues --- 0.14767 0.15205 0.16268 0.17581 0.18830 Eigenvalues --- 0.19820 0.20332 0.21504 0.23755 0.27140 Eigenvalues --- 0.29087 0.30359 0.31559 0.32452 0.33409 Eigenvalues --- 0.33494 0.33982 0.34010 0.34170 0.34285 Eigenvalues --- 0.34308 0.34487 0.34515 0.34818 0.35057 Eigenvalues --- 0.35419 0.36971 0.38119 0.52754 0.54475 Angle between quadratic step and forces= 74.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035251 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00001 0.00000 0.00002 0.00002 2.05962 R2 2.05615 0.00000 0.00000 0.00001 0.00001 2.05616 R3 2.05936 0.00000 0.00000 0.00001 0.00001 2.05937 R4 2.86961 -0.00001 0.00000 -0.00004 -0.00004 2.86956 R5 2.90151 -0.00001 0.00000 -0.00010 -0.00010 2.90141 R6 2.87274 0.00000 0.00000 -0.00004 -0.00004 2.87271 R7 2.79819 0.00004 0.00000 0.00028 0.00028 2.79847 R8 2.06500 0.00001 0.00000 0.00003 0.00003 2.06503 R9 2.06207 0.00001 0.00000 0.00002 0.00002 2.06210 R10 2.89718 -0.00001 0.00000 -0.00008 -0.00008 2.89709 R11 2.06633 0.00000 0.00000 -0.00002 -0.00002 2.06631 R12 2.86535 0.00001 0.00000 0.00003 0.00003 2.86538 R13 2.68528 0.00003 0.00000 0.00014 0.00014 2.68542 R14 2.06143 0.00000 0.00000 0.00001 0.00001 2.06144 R15 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R16 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R17 2.05395 0.00000 0.00000 -0.00001 -0.00001 2.05394 R18 2.05873 0.00001 0.00000 0.00002 0.00002 2.05875 R19 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R20 2.45593 -0.00003 0.00000 -0.00008 -0.00008 2.45585 R21 1.81045 0.00000 0.00000 0.00000 0.00000 1.81044 A1 1.89511 0.00000 0.00000 -0.00001 -0.00001 1.89510 A2 1.89418 0.00000 0.00000 -0.00003 -0.00003 1.89415 A3 1.90471 0.00000 0.00000 0.00002 0.00002 1.90472 A4 1.90526 0.00000 0.00000 -0.00001 -0.00001 1.90524 A5 1.92859 0.00000 0.00000 0.00004 0.00004 1.92863 A6 1.93524 0.00000 0.00000 0.00000 0.00000 1.93523 A7 1.94306 0.00000 0.00000 0.00003 0.00003 1.94309 A8 1.93973 0.00000 0.00000 0.00002 0.00002 1.93975 A9 1.88725 0.00000 0.00000 -0.00007 -0.00007 1.88718 A10 1.97328 0.00000 0.00000 0.00014 0.00014 1.97342 A11 1.91136 0.00000 0.00000 -0.00010 -0.00010 1.91126 A12 1.80209 0.00000 0.00000 -0.00005 -0.00005 1.80205 A13 1.86599 0.00000 0.00000 0.00002 0.00002 1.86601 A14 1.90240 0.00000 0.00000 -0.00003 -0.00003 1.90237 A15 2.04883 0.00001 0.00000 0.00008 0.00008 2.04891 A16 1.86815 0.00000 0.00000 -0.00005 -0.00005 1.86810 A17 1.90342 0.00000 0.00000 -0.00002 -0.00002 1.90340 A18 1.86786 0.00000 0.00000 -0.00001 -0.00001 1.86786 A19 1.88831 0.00000 0.00000 0.00006 0.00006 1.88838 A20 1.92777 0.00000 0.00000 0.00004 0.00004 1.92780 A21 1.97511 -0.00001 0.00000 -0.00008 -0.00008 1.97502 A22 1.89720 0.00000 0.00000 0.00001 0.00001 1.89722 A23 1.90361 0.00000 0.00000 -0.00005 -0.00005 1.90356 A24 1.87055 0.00000 0.00000 0.00002 0.00002 1.87056 A25 1.92193 0.00000 0.00000 -0.00001 -0.00001 1.92193 A26 1.92385 0.00000 0.00000 -0.00001 -0.00001 1.92384 A27 1.93363 0.00000 0.00000 0.00003 0.00003 1.93366 A28 1.89117 0.00000 0.00000 -0.00001 -0.00001 1.89116 A29 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A30 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A31 1.95032 0.00000 0.00000 -0.00002 -0.00002 1.95029 A32 1.90017 0.00000 0.00000 0.00001 0.00001 1.90019 A33 1.92583 0.00000 0.00000 -0.00002 -0.00002 1.92580 A34 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A35 1.91279 0.00000 0.00000 0.00004 0.00004 1.91283 A36 1.88896 0.00000 0.00000 -0.00001 -0.00001 1.88895 A37 1.97723 0.00000 0.00000 -0.00002 -0.00002 1.97721 A38 1.89059 0.00000 0.00000 -0.00003 -0.00003 1.89057 D1 -1.00503 0.00000 0.00000 -0.00018 -0.00018 -1.00520 D2 1.21153 0.00000 0.00000 0.00005 0.00005 1.21159 D3 -3.10540 0.00000 0.00000 -0.00003 -0.00003 -3.10544 D4 1.07762 0.00000 0.00000 -0.00016 -0.00016 1.07746 D5 -2.98900 0.00000 0.00000 0.00007 0.00007 -2.98894 D6 -1.02276 0.00000 0.00000 -0.00001 -0.00001 -1.02277 D7 -3.09059 0.00000 0.00000 -0.00015 -0.00015 -3.09074 D8 -0.87403 0.00000 0.00000 0.00008 0.00008 -0.87395 D9 1.09222 0.00000 0.00000 -0.00001 -0.00001 1.09221 D10 1.50786 0.00000 0.00000 -0.00027 -0.00027 1.50759 D11 -0.50586 0.00000 0.00000 -0.00021 -0.00021 -0.50607 D12 -2.63180 0.00000 0.00000 -0.00023 -0.00023 -2.63203 D13 -0.69027 0.00000 0.00000 -0.00044 -0.00044 -0.69071 D14 -2.70399 0.00000 0.00000 -0.00038 -0.00038 -2.70437 D15 1.45325 0.00000 0.00000 -0.00040 -0.00040 1.45285 D16 -2.68921 0.00000 0.00000 -0.00040 -0.00040 -2.68962 D17 1.58025 0.00000 0.00000 -0.00034 -0.00034 1.57991 D18 -0.54569 0.00000 0.00000 -0.00036 -0.00036 -0.54606 D19 -3.08506 0.00000 0.00000 -0.00027 -0.00027 -3.08533 D20 -1.00541 0.00000 0.00000 -0.00028 -0.00028 -1.00569 D21 1.06525 0.00000 0.00000 -0.00029 -0.00029 1.06496 D22 -0.88515 0.00000 0.00000 -0.00010 -0.00010 -0.88524 D23 1.19450 0.00000 0.00000 -0.00010 -0.00010 1.19440 D24 -3.01802 0.00000 0.00000 -0.00012 -0.00012 -3.01814 D25 1.17859 0.00000 0.00000 -0.00017 -0.00017 1.17842 D26 -3.02495 0.00000 0.00000 -0.00018 -0.00018 -3.02513 D27 -0.95429 0.00000 0.00000 -0.00019 -0.00019 -0.95448 D28 1.04637 0.00000 0.00000 -0.00006 -0.00006 1.04631 D29 -1.07373 0.00000 0.00000 0.00000 0.00000 -1.07373 D30 3.10302 0.00000 0.00000 -0.00009 -0.00009 3.10293 D31 1.22658 0.00000 0.00000 -0.00032 -0.00032 1.22626 D32 -2.98197 0.00000 0.00000 -0.00024 -0.00024 -2.98221 D33 -0.88485 0.00000 0.00000 -0.00024 -0.00024 -0.88509 D34 -2.93234 0.00000 0.00000 -0.00025 -0.00025 -2.93259 D35 -0.85771 0.00000 0.00000 -0.00017 -0.00017 -0.85788 D36 1.23942 0.00000 0.00000 -0.00018 -0.00018 1.23924 D37 -0.91711 0.00000 0.00000 -0.00032 -0.00032 -0.91744 D38 1.15752 0.00000 0.00000 -0.00025 -0.00025 1.15727 D39 -3.02854 0.00000 0.00000 -0.00025 -0.00025 -3.02879 D40 1.12644 0.00000 0.00000 0.00005 0.00005 1.12650 D41 -3.07108 0.00000 0.00000 0.00003 0.00003 -3.07105 D42 -0.97031 0.00000 0.00000 0.00004 0.00004 -0.97027 D43 -3.08752 0.00000 0.00000 0.00016 0.00016 -3.08736 D44 -1.00186 0.00000 0.00000 0.00014 0.00014 -1.00173 D45 1.09891 0.00000 0.00000 0.00015 0.00015 1.09906 D46 -1.03237 0.00000 0.00000 0.00012 0.00012 -1.03225 D47 1.05329 0.00000 0.00000 0.00010 0.00010 1.05338 D48 -3.12912 0.00000 0.00000 0.00011 0.00011 -3.12901 D49 1.39736 0.00000 0.00000 0.00134 0.00134 1.39870 D50 -0.70539 0.00000 0.00000 0.00135 0.00135 -0.70404 D51 -2.75636 0.00000 0.00000 0.00135 0.00135 -2.75501 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-2.499994D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5185 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5354 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5202 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4807 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5331 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5163 -DE/DX = 0.0 ! ! R13 R(9,21) 1.421 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0909 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.09 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2996 -DE/DX = 0.0 ! ! R21 R(21,22) 0.958 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5819 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5285 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.1316 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1631 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8808 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3292 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.1383 -DE/DX = 0.0 ! ! A9 A(1,5,19) 108.1314 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.0604 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.5126 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.2522 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9132 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9996 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.3894 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0374 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0581 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.0207 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.1925 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4529 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.1653 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.7018 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.0691 -DE/DX = 0.0 ! ! A24 A(11,9,21) 107.1745 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1187 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.2283 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.7888 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.3561 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.5804 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7073 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7449 -DE/DX = 0.0 ! ! A32 A(5,15,17) 108.872 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3417 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.96 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.5949 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2292 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2867 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.3231 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.5838 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 69.4158 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.9266 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.7431 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.2573 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.5997 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.0777 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -50.0781 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 62.5795 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 86.3943 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -28.9836 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -150.7911 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -39.5494 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -154.9273 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 83.2652 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -154.0806 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 90.5415 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -31.2659 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.761 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -57.6059 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 61.0343 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -50.7152 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.4399 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.9199 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 67.528 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.3169 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.6767 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 59.9524 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -61.5202 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.7897 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 70.2778 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -170.8546 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -50.6979 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -168.0106 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -49.143 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 71.0136 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -52.5468 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 66.3208 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -173.5226 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.5404 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -175.9601 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -55.5947 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -176.9021 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -57.4026 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 62.9628 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -59.1504 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 60.349 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -179.2856 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 80.0626 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -40.416 -DE/DX = 0.0 ! ! 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Job cpu time: 6 days 20 hours 58 minutes 45.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 03:40:52 2018.