Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699683/Gau-12896.inp" -scrdir="/scratch/8699683/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12911. 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 24-Jan-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=2-mp-avtz-r05.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 1 -2.10754 0.41668 1.49911 6 -2.09602 -0.33313 0.70302 1 -2.29028 -1.3164 1.14561 1 -2.90351 -0.10699 -0.00176 6 -0.74404 -0.34651 -0.01268 6 0.41135 -0.50908 0.99202 1 0.14897 -1.3706 1.62153 1 0.39384 0.36895 1.6502 6 1.83614 -0.72294 0.44932 1 1.86416 -1.61753 -0.18756 1 2.47083 -0.95923 1.31465 6 2.45374 0.46618 -0.29947 1 2.43296 1.37392 0.31598 1 1.92159 0.69309 -1.22887 1 3.49982 0.2559 -0.55328 6 -0.72292 -1.34909 -1.16448 1 -0.75755 -2.36992 -0.76766 1 0.18169 -1.24768 -1.77092 1 -1.59074 -1.20484 -1.81658 8 -0.60198 0.96833 -0.72837 8 -0.65975 2.01319 0.07502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0954 estimate D2E/DX2 ! ! R4 R(2,5) 1.5298 estimate D2E/DX2 ! ! R5 R(5,6) 1.5397 estimate D2E/DX2 ! ! R6 R(5,16) 1.5272 estimate D2E/DX2 ! ! R7 R(5,20) 1.5037 estimate D2E/DX2 ! ! R8 R(6,7) 1.0988 estimate D2E/DX2 ! ! R9 R(6,8) 1.0975 estimate D2E/DX2 ! ! R10 R(6,9) 1.5396 estimate D2E/DX2 ! ! R11 R(9,10) 1.0985 estimate D2E/DX2 ! ! R12 R(9,11) 1.0988 estimate D2E/DX2 ! ! R13 R(9,12) 1.535 estimate D2E/DX2 ! ! R14 R(12,13) 1.0969 estimate D2E/DX2 ! ! R15 R(12,14) 1.0947 estimate D2E/DX2 ! ! R16 R(12,15) 1.0968 estimate D2E/DX2 ! ! R17 R(16,17) 1.0958 estimate D2E/DX2 ! ! R18 R(16,18) 1.0938 estimate D2E/DX2 ! ! R19 R(16,19) 1.0951 estimate D2E/DX2 ! ! R20 R(20,21) 1.3193 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6249 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6045 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8461 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3286 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7448 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6266 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.0273 estimate D2E/DX2 ! ! A8 A(2,5,16) 111.7662 estimate D2E/DX2 ! ! A9 A(2,5,20) 107.3684 estimate D2E/DX2 ! ! A10 A(6,5,16) 114.3577 estimate D2E/DX2 ! ! A11 A(6,5,20) 109.3897 estimate D2E/DX2 ! ! A12 A(16,5,20) 102.343 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.1073 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.1504 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.6263 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.2535 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.302 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.7125 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.9435 estimate D2E/DX2 ! ! A20 A(6,9,11) 106.6674 estimate D2E/DX2 ! ! A21 A(6,9,12) 115.8938 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.4687 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.7432 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5627 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.0857 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.28 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.372 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.1936 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.8525 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8731 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.7568 estimate D2E/DX2 ! ! A32 A(5,16,18) 111.6375 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.59 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.2579 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.2594 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.2425 estimate D2E/DX2 ! ! A37 A(5,20,21) 113.4865 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.214 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -177.7901 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -66.3175 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.7705 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 62.2255 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 173.6981 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.7509 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -57.2532 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 54.2195 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 50.3889 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -62.8145 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 172.3938 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -77.2096 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 169.587 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 44.7953 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 168.7049 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 55.5015 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -69.2902 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -68.9073 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 171.0529 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 50.4705 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 58.3127 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -61.7271 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 177.6905 estimate D2E/DX2 ! ! D25 D(20,5,16,17) 176.4847 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 56.4448 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -64.1376 estimate D2E/DX2 ! ! D28 D(2,5,20,21) 59.1018 estimate D2E/DX2 ! ! D29 D(6,5,20,21) -61.4716 estimate D2E/DX2 ! ! D30 D(16,5,20,21) 176.8877 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -58.053 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -171.932 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 67.0888 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 62.8406 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -51.0384 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -172.0176 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 178.4136 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 64.5346 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -56.4446 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 54.5047 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -65.5188 estimate D2E/DX2 ! ! D42 D(6,9,12,15) 174.0869 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 179.749 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 59.7255 estimate D2E/DX2 ! ! D45 D(10,9,12,15) -60.6688 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -65.4515 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 174.525 estimate D2E/DX2 ! ! D48 D(11,9,12,15) 54.1307 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.107538 0.416677 1.499107 2 6 0 -2.096016 -0.333127 0.703024 3 1 0 -2.290282 -1.316397 1.145606 4 1 0 -2.903513 -0.106986 -0.001762 5 6 0 -0.744041 -0.346511 -0.012681 6 6 0 0.411349 -0.509084 0.992016 7 1 0 0.148972 -1.370604 1.621528 8 1 0 0.393836 0.368947 1.650196 9 6 0 1.836142 -0.722938 0.449317 10 1 0 1.864158 -1.617525 -0.187555 11 1 0 2.470834 -0.959230 1.314648 12 6 0 2.453738 0.466180 -0.299471 13 1 0 2.432962 1.373924 0.315981 14 1 0 1.921585 0.693090 -1.228868 15 1 0 3.499821 0.255898 -0.553279 16 6 0 -0.722916 -1.349092 -1.164477 17 1 0 -0.757545 -2.369924 -0.767655 18 1 0 0.181690 -1.247677 -1.770921 19 1 0 -1.590739 -1.204841 -1.816575 20 8 0 -0.601975 0.968325 -0.728374 21 8 0 -0.659747 2.013185 0.075022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093658 0.000000 3 H 1.778174 1.095645 0.000000 4 H 1.777753 1.095406 1.776283 0.000000 5 C 2.174186 1.529787 2.161751 2.172743 0.000000 6 C 2.731111 2.530090 2.823854 3.483904 1.539731 7 H 2.881180 2.638177 2.485840 3.680960 2.125295 8 H 2.506387 2.754888 3.209281 3.718600 2.138178 9 C 4.237144 3.959569 4.226628 4.800750 2.648109 10 H 4.770448 4.257439 4.373485 5.004691 2.906675 11 H 4.784207 4.649969 4.777486 5.598470 3.531664 12 C 4.903323 4.726960 5.269872 5.396044 3.311873 13 H 4.788763 4.855457 5.498649 5.547253 3.627846 14 H 4.873611 4.574543 5.236028 5.042567 3.108930 15 H 5.973325 5.765296 6.235673 6.437278 4.320360 16 C 3.482786 2.530839 2.791807 2.765816 1.527170 17 H 3.837426 2.846567 2.668290 3.211333 2.159715 18 H 4.324780 3.484932 3.823807 3.734913 2.181854 19 H 3.726949 2.713590 3.045705 2.494435 2.169715 20 O 2.744578 2.444348 3.403254 2.642222 1.503726 21 O 2.583206 2.821779 3.858874 3.087962 2.362829 6 7 8 9 10 6 C 0.000000 7 H 1.098792 0.000000 8 H 1.097473 1.756934 0.000000 9 C 1.539575 2.154087 2.171306 0.000000 10 H 2.175013 2.505118 3.079813 1.098488 0.000000 11 H 2.132651 2.377908 2.488085 1.098847 1.748720 12 C 2.605846 3.517948 2.837931 1.534963 2.168399 13 H 2.844233 3.801776 2.635933 2.184217 3.086398 14 H 2.942509 3.940272 3.275377 2.197440 2.535069 15 H 3.537201 4.313176 3.809885 2.175120 2.513735 16 C 2.577331 2.919328 3.481548 3.089527 2.778378 17 H 2.815223 2.743831 3.830548 3.304663 2.788538 18 H 2.869161 3.394833 3.789792 2.818159 2.339772 19 H 3.518610 3.856763 4.293466 4.136425 3.841917 20 O 2.483808 3.399493 2.647355 3.192451 3.613989 21 O 2.889631 3.807327 2.508930 3.722355 4.429571 11 12 13 14 15 11 H 0.000000 12 C 2.153478 0.000000 13 H 2.538184 1.096910 0.000000 14 H 3.082419 1.094739 1.763973 0.000000 15 H 2.454486 1.096780 1.773072 1.771549 0.000000 16 C 4.061784 3.759598 4.423363 3.341862 4.558625 17 H 4.092490 4.309875 5.036864 4.095425 5.006602 18 H 3.852807 3.203853 4.036852 2.662261 3.841013 19 H 5.134322 4.631599 5.233354 4.035339 5.444582 20 O 4.163119 3.126258 3.235124 2.587393 4.166886 21 O 4.491376 3.496750 3.167265 3.179002 4.559038 16 17 18 19 20 16 C 0.000000 17 H 1.095794 0.000000 18 H 1.093788 1.774301 0.000000 19 H 1.095060 1.775349 1.773534 0.000000 20 O 2.361193 3.342103 2.571323 2.623830 0.000000 21 O 3.584028 4.464450 3.840409 3.847152 1.319286 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.107538 0.416677 -1.499107 2 6 0 2.096016 -0.333127 -0.703024 3 1 0 2.290282 -1.316397 -1.145606 4 1 0 2.903513 -0.106986 0.001762 5 6 0 0.744041 -0.346511 0.012681 6 6 0 -0.411349 -0.509084 -0.992016 7 1 0 -0.148972 -1.370604 -1.621528 8 1 0 -0.393836 0.368947 -1.650196 9 6 0 -1.836142 -0.722938 -0.449317 10 1 0 -1.864158 -1.617525 0.187555 11 1 0 -2.470834 -0.959230 -1.314648 12 6 0 -2.453738 0.466180 0.299471 13 1 0 -2.432962 1.373924 -0.315981 14 1 0 -1.921585 0.693090 1.228868 15 1 0 -3.499821 0.255897 0.553279 16 6 0 0.722916 -1.349092 1.164477 17 1 0 0.757545 -2.369924 0.767655 18 1 0 -0.181690 -1.247677 1.770921 19 1 0 1.590739 -1.204841 1.816575 20 8 0 0.601975 0.968325 0.728374 21 8 0 0.659747 2.013185 -0.075022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5244717 1.6176405 1.3261215 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 417.5127103171 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 417.4982738432 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.821523668 A.U. after 19 cycles NFock= 19 Conv=0.60D-08 -V/T= 2.0068 = 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36195 -19.31655 -10.36574 -10.29356 -10.29149 Alpha occ. eigenvalues -- -10.28948 -10.28715 -10.27186 -1.28319 -0.98676 Alpha occ. eigenvalues -- -0.89706 -0.86120 -0.80388 -0.78682 -0.70383 Alpha occ. eigenvalues -- -0.65692 -0.59421 -0.59259 -0.57463 -0.54910 Alpha occ. eigenvalues -- -0.52677 -0.51012 -0.50040 -0.48885 -0.47907 Alpha occ. eigenvalues -- -0.47459 -0.45406 -0.43982 -0.42465 -0.41390 Alpha occ. eigenvalues -- -0.41018 -0.35978 -0.35690 Alpha virt. eigenvalues -- 0.02801 0.03520 0.03646 0.04241 0.05241 Alpha virt. eigenvalues -- 0.05561 0.05619 0.05957 0.06707 0.07549 Alpha virt. eigenvalues -- 0.07989 0.08282 0.08581 0.10208 0.10978 Alpha virt. eigenvalues -- 0.11151 0.11356 0.12185 0.12507 0.12856 Alpha virt. eigenvalues -- 0.13112 0.13320 0.13990 0.14352 0.14804 Alpha virt. eigenvalues -- 0.14990 0.15088 0.15537 0.16398 0.16730 Alpha virt. eigenvalues -- 0.17185 0.17884 0.18277 0.18637 0.19447 Alpha virt. eigenvalues -- 0.19883 0.20218 0.21285 0.21766 0.21991 Alpha virt. eigenvalues -- 0.22710 0.23376 0.23535 0.24497 0.25021 Alpha virt. eigenvalues -- 0.25105 0.25977 0.26615 0.26810 0.27065 Alpha virt. eigenvalues -- 0.27350 0.28362 0.28994 0.29327 0.29708 Alpha virt. eigenvalues -- 0.30258 0.30983 0.31295 0.32197 0.32508 Alpha virt. eigenvalues -- 0.32875 0.33143 0.33657 0.34073 0.34878 Alpha virt. eigenvalues -- 0.35133 0.35657 0.36356 0.36738 0.37018 Alpha virt. eigenvalues -- 0.37485 0.37717 0.38202 0.38812 0.38972 Alpha virt. eigenvalues -- 0.39486 0.39930 0.40412 0.40497 0.41050 Alpha virt. eigenvalues -- 0.41557 0.41844 0.42257 0.42781 0.43326 Alpha virt. eigenvalues -- 0.43483 0.44457 0.44833 0.45452 0.45988 Alpha virt. eigenvalues -- 0.46293 0.46723 0.47109 0.47410 0.48220 Alpha virt. eigenvalues -- 0.48595 0.48889 0.49378 0.50429 0.51302 Alpha virt. eigenvalues -- 0.51428 0.52322 0.52651 0.52983 0.53408 Alpha virt. eigenvalues -- 0.53717 0.54080 0.54801 0.55122 0.55511 Alpha virt. eigenvalues -- 0.55988 0.56520 0.57395 0.57828 0.58521 Alpha virt. eigenvalues -- 0.58946 0.59953 0.60281 0.60938 0.61381 Alpha virt. eigenvalues -- 0.61527 0.62317 0.62766 0.63221 0.64408 Alpha virt. eigenvalues -- 0.64727 0.65255 0.66390 0.67375 0.67913 Alpha virt. eigenvalues -- 0.68897 0.69382 0.69603 0.70410 0.72041 Alpha virt. eigenvalues -- 0.72888 0.73169 0.73587 0.74415 0.75708 Alpha virt. eigenvalues -- 0.76275 0.77254 0.77319 0.77581 0.78877 Alpha virt. eigenvalues -- 0.79052 0.79748 0.80595 0.80986 0.81448 Alpha virt. eigenvalues -- 0.82016 0.82591 0.83010 0.83469 0.83813 Alpha virt. eigenvalues -- 0.85243 0.85471 0.85754 0.86859 0.87447 Alpha virt. eigenvalues -- 0.87632 0.88727 0.88899 0.89684 0.90196 Alpha virt. eigenvalues -- 0.90395 0.91501 0.91688 0.92200 0.92698 Alpha virt. eigenvalues -- 0.93755 0.94482 0.94630 0.95720 0.96535 Alpha virt. eigenvalues -- 0.97343 0.97614 0.97946 0.98798 0.99271 Alpha virt. eigenvalues -- 1.00042 1.00726 1.00922 1.01899 1.02735 Alpha virt. eigenvalues -- 1.03706 1.03862 1.04448 1.04976 1.05616 Alpha virt. eigenvalues -- 1.06967 1.07925 1.08680 1.09554 1.09723 Alpha virt. eigenvalues -- 1.10431 1.11121 1.11882 1.12663 1.12841 Alpha virt. eigenvalues -- 1.13406 1.13990 1.14511 1.15662 1.16019 Alpha virt. eigenvalues -- 1.16485 1.17280 1.17798 1.18313 1.19389 Alpha virt. eigenvalues -- 1.20554 1.21192 1.21670 1.22271 1.23011 Alpha virt. eigenvalues -- 1.23505 1.25065 1.25765 1.26125 1.26686 Alpha virt. eigenvalues -- 1.27377 1.29117 1.29824 1.30289 1.30807 Alpha virt. eigenvalues -- 1.31680 1.32490 1.33079 1.34770 1.35110 Alpha virt. eigenvalues -- 1.36509 1.37049 1.37838 1.38389 1.39059 Alpha virt. eigenvalues -- 1.39742 1.40091 1.41911 1.42064 1.43625 Alpha virt. eigenvalues -- 1.43913 1.44226 1.45400 1.45936 1.46534 Alpha virt. eigenvalues -- 1.48064 1.48751 1.49419 1.50207 1.51146 Alpha virt. eigenvalues -- 1.51224 1.51654 1.52647 1.53515 1.54525 Alpha virt. eigenvalues -- 1.54983 1.55849 1.56341 1.56997 1.57981 Alpha virt. eigenvalues -- 1.58323 1.59994 1.60228 1.60484 1.60674 Alpha virt. eigenvalues -- 1.61926 1.62253 1.63092 1.63734 1.64457 Alpha virt. eigenvalues -- 1.64756 1.65168 1.65598 1.65823 1.66727 Alpha virt. eigenvalues -- 1.67688 1.69221 1.69581 1.70873 1.71101 Alpha virt. eigenvalues -- 1.72240 1.72658 1.73188 1.73691 1.75014 Alpha virt. eigenvalues -- 1.75978 1.76343 1.77055 1.77335 1.78584 Alpha virt. eigenvalues -- 1.79126 1.80134 1.80766 1.81535 1.83009 Alpha virt. eigenvalues -- 1.84026 1.84520 1.84831 1.85270 1.85977 Alpha virt. eigenvalues -- 1.87694 1.88519 1.90168 1.90963 1.91288 Alpha virt. eigenvalues -- 1.92414 1.93047 1.93715 1.94787 1.94952 Alpha virt. eigenvalues -- 1.96128 1.96760 1.98904 1.99821 2.00579 Alpha virt. eigenvalues -- 2.01095 2.01942 2.03186 2.03688 2.04689 Alpha virt. eigenvalues -- 2.06238 2.06922 2.07976 2.09784 2.10268 Alpha virt. eigenvalues -- 2.12037 2.13319 2.13956 2.14316 2.15398 Alpha virt. eigenvalues -- 2.15653 2.16211 2.17881 2.18634 2.19310 Alpha virt. eigenvalues -- 2.20953 2.21753 2.22813 2.23888 2.24228 Alpha virt. eigenvalues -- 2.25109 2.25919 2.26267 2.27728 2.29412 Alpha virt. eigenvalues -- 2.30277 2.30924 2.31984 2.32853 2.34024 Alpha virt. eigenvalues -- 2.35136 2.37293 2.37764 2.38531 2.40065 Alpha virt. eigenvalues -- 2.40686 2.42636 2.43982 2.46485 2.47899 Alpha virt. eigenvalues -- 2.48708 2.50064 2.51425 2.54757 2.57695 Alpha virt. eigenvalues -- 2.58001 2.60327 2.61634 2.62228 2.64084 Alpha virt. eigenvalues -- 2.67830 2.69186 2.71539 2.74879 2.76373 Alpha virt. eigenvalues -- 2.78841 2.82845 2.84398 2.92637 2.94953 Alpha virt. eigenvalues -- 2.95384 2.99608 3.01236 3.04075 3.05235 Alpha virt. eigenvalues -- 3.08066 3.14627 3.15926 3.17618 3.21430 Alpha virt. eigenvalues -- 3.22008 3.23560 3.25780 3.27068 3.28184 Alpha virt. eigenvalues -- 3.28807 3.30887 3.32024 3.32677 3.34540 Alpha virt. eigenvalues -- 3.35750 3.37636 3.40664 3.41676 3.41918 Alpha virt. eigenvalues -- 3.43575 3.44749 3.45966 3.46842 3.48263 Alpha virt. eigenvalues -- 3.48825 3.49486 3.51037 3.51159 3.51935 Alpha virt. eigenvalues -- 3.53127 3.53970 3.55760 3.56720 3.57056 Alpha virt. eigenvalues -- 3.58284 3.58881 3.60649 3.61734 3.62679 Alpha virt. eigenvalues -- 3.64031 3.64610 3.65608 3.66003 3.67395 Alpha virt. eigenvalues -- 3.68195 3.68841 3.70506 3.71726 3.73477 Alpha virt. eigenvalues -- 3.74184 3.75453 3.76643 3.77017 3.78356 Alpha virt. eigenvalues -- 3.79286 3.79654 3.79844 3.81251 3.82562 Alpha virt. eigenvalues -- 3.82870 3.83934 3.84646 3.86236 3.88556 Alpha virt. eigenvalues -- 3.89238 3.91224 3.91596 3.94231 3.94741 Alpha virt. eigenvalues -- 3.95003 3.97138 3.97157 3.98317 4.00707 Alpha virt. eigenvalues -- 4.01166 4.02678 4.02698 4.04711 4.06002 Alpha virt. eigenvalues -- 4.06876 4.07409 4.09609 4.10362 4.11521 Alpha virt. eigenvalues -- 4.12172 4.12809 4.13371 4.16080 4.17090 Alpha virt. eigenvalues -- 4.17307 4.18761 4.20494 4.22531 4.24936 Alpha virt. eigenvalues -- 4.25935 4.27106 4.30218 4.32264 4.33170 Alpha virt. eigenvalues -- 4.35129 4.37076 4.38911 4.40275 4.40528 Alpha virt. eigenvalues -- 4.41979 4.43126 4.46725 4.47596 4.49345 Alpha virt. eigenvalues -- 4.51578 4.53108 4.53396 4.54707 4.56068 Alpha virt. eigenvalues -- 4.57360 4.58535 4.59830 4.60315 4.62443 Alpha virt. eigenvalues -- 4.63266 4.63699 4.64974 4.66026 4.68753 Alpha virt. eigenvalues -- 4.69319 4.70313 4.71950 4.72442 4.74598 Alpha virt. eigenvalues -- 4.75642 4.76710 4.80486 4.81202 4.81273 Alpha virt. eigenvalues -- 4.82011 4.84528 4.86406 4.86655 4.89727 Alpha virt. eigenvalues -- 4.91153 4.93366 4.94357 4.95398 4.98404 Alpha virt. eigenvalues -- 4.99815 5.01054 5.01736 5.03902 5.04471 Alpha virt. eigenvalues -- 5.06559 5.08194 5.08432 5.10731 5.11193 Alpha virt. eigenvalues -- 5.13149 5.14331 5.15114 5.16086 5.19714 Alpha virt. eigenvalues -- 5.19771 5.21773 5.23097 5.23733 5.26093 Alpha virt. eigenvalues -- 5.28059 5.29131 5.30498 5.31971 5.33550 Alpha virt. eigenvalues -- 5.34672 5.35530 5.39254 5.41335 5.42393 Alpha virt. eigenvalues -- 5.42678 5.44141 5.45894 5.47274 5.48927 Alpha virt. eigenvalues -- 5.52638 5.54080 5.57819 5.58368 5.59103 Alpha virt. eigenvalues -- 5.62773 5.64259 5.66509 5.71926 5.75766 Alpha virt. eigenvalues -- 5.77413 5.79070 5.83644 5.86618 5.87495 Alpha virt. eigenvalues -- 5.87961 5.92267 5.92889 5.95137 5.97049 Alpha virt. eigenvalues -- 5.98532 5.98908 6.02300 6.03984 6.05727 Alpha virt. eigenvalues -- 6.07302 6.08484 6.10880 6.26626 6.29157 Alpha virt. eigenvalues -- 6.32824 6.33374 6.36476 6.38929 6.50638 Alpha virt. eigenvalues -- 6.54135 6.55881 6.58655 6.60908 6.63823 Alpha virt. eigenvalues -- 6.64400 6.66263 6.70190 6.72962 6.74429 Alpha virt. eigenvalues -- 6.75446 6.79940 6.85448 6.86410 6.91719 Alpha virt. eigenvalues -- 7.02352 7.07915 7.18411 7.19183 7.23876 Alpha virt. eigenvalues -- 7.33863 7.40925 7.48168 7.81098 7.98151 Alpha virt. eigenvalues -- 8.37317 13.54587 15.81783 16.99091 17.31919 Alpha virt. eigenvalues -- 17.53632 17.97081 18.27213 19.41989 Beta occ. eigenvalues -- -19.35298 -19.29974 -10.36608 -10.29336 -10.29150 Beta occ. eigenvalues -- -10.28948 -10.28698 -10.27184 -1.25421 -0.96539 Beta occ. eigenvalues -- -0.88547 -0.85098 -0.80288 -0.78624 -0.70148 Beta occ. eigenvalues -- -0.64797 -0.59021 -0.56941 -0.56390 -0.53119 Beta occ. eigenvalues -- -0.51806 -0.49834 -0.49303 -0.48486 -0.47500 Beta occ. eigenvalues -- -0.46401 -0.45004 -0.43880 -0.42307 -0.41089 Beta occ. eigenvalues -- -0.39866 -0.34097 Beta virt. eigenvalues -- -0.02747 0.02801 0.03530 0.03650 0.04257 Beta virt. eigenvalues -- 0.05242 0.05570 0.05640 0.05970 0.06703 Beta virt. eigenvalues -- 0.07566 0.08010 0.08293 0.08577 0.10239 Beta virt. eigenvalues -- 0.11032 0.11174 0.11401 0.12218 0.12567 Beta virt. eigenvalues -- 0.12885 0.13182 0.13341 0.14000 0.14387 Beta virt. eigenvalues -- 0.14860 0.15001 0.15113 0.15569 0.16409 Beta virt. eigenvalues -- 0.16812 0.17205 0.18041 0.18535 0.18734 Beta virt. eigenvalues -- 0.19461 0.19908 0.20372 0.21286 0.21984 Beta virt. eigenvalues -- 0.22263 0.23000 0.23437 0.23667 0.24534 Beta virt. eigenvalues -- 0.25068 0.25226 0.26026 0.26641 0.26958 Beta virt. eigenvalues -- 0.27172 0.27469 0.28734 0.29081 0.29405 Beta virt. eigenvalues -- 0.29824 0.30369 0.31010 0.31350 0.32243 Beta virt. eigenvalues -- 0.32518 0.32940 0.33155 0.33718 0.34126 Beta virt. eigenvalues -- 0.34877 0.35159 0.35683 0.36392 0.36753 Beta virt. eigenvalues -- 0.37021 0.37497 0.37755 0.38205 0.38838 Beta virt. eigenvalues -- 0.39077 0.39499 0.39937 0.40439 0.40517 Beta virt. eigenvalues -- 0.41096 0.41585 0.41867 0.42284 0.42791 Beta virt. eigenvalues -- 0.43361 0.43487 0.44497 0.44851 0.45472 Beta virt. eigenvalues -- 0.46002 0.46300 0.46746 0.47134 0.47421 Beta virt. eigenvalues -- 0.48256 0.48604 0.48896 0.49444 0.50442 Beta virt. eigenvalues -- 0.51352 0.51441 0.52352 0.52663 0.53051 Beta virt. eigenvalues -- 0.53431 0.53735 0.54105 0.54829 0.55169 Beta virt. eigenvalues -- 0.55540 0.56071 0.56526 0.57404 0.57906 Beta virt. eigenvalues -- 0.58525 0.58959 0.59957 0.60301 0.60957 Beta virt. eigenvalues -- 0.61487 0.61527 0.62336 0.62784 0.63235 Beta virt. eigenvalues -- 0.64462 0.64751 0.65341 0.66423 0.67444 Beta virt. eigenvalues -- 0.67922 0.68918 0.69397 0.69686 0.70492 Beta virt. eigenvalues -- 0.72245 0.73029 0.73206 0.73625 0.74446 Beta virt. eigenvalues -- 0.75884 0.76299 0.77341 0.77392 0.77652 Beta virt. eigenvalues -- 0.78934 0.79193 0.79764 0.80639 0.81037 Beta virt. eigenvalues -- 0.81529 0.82024 0.82631 0.83092 0.83515 Beta virt. eigenvalues -- 0.84038 0.85302 0.85531 0.85768 0.86920 Beta virt. eigenvalues -- 0.87514 0.87699 0.88829 0.88960 0.89712 Beta virt. eigenvalues -- 0.90279 0.90468 0.91658 0.91710 0.92225 Beta virt. eigenvalues -- 0.92726 0.93872 0.94546 0.94704 0.95824 Beta virt. eigenvalues -- 0.96678 0.97441 0.97646 0.98022 0.98910 Beta virt. eigenvalues -- 0.99314 1.00148 1.00787 1.00950 1.01939 Beta virt. eigenvalues -- 1.02855 1.03835 1.04017 1.04554 1.05040 Beta virt. eigenvalues -- 1.05679 1.07005 1.08044 1.08742 1.09601 Beta virt. eigenvalues -- 1.09749 1.10492 1.11159 1.11982 1.12686 Beta virt. eigenvalues -- 1.12849 1.13410 1.13988 1.14586 1.15703 Beta virt. eigenvalues -- 1.16052 1.16561 1.17332 1.17832 1.18377 Beta virt. eigenvalues -- 1.19573 1.20591 1.21219 1.21705 1.22383 Beta virt. eigenvalues -- 1.23037 1.23540 1.25104 1.25824 1.26195 Beta virt. eigenvalues -- 1.26714 1.27450 1.29218 1.29838 1.30398 Beta virt. eigenvalues -- 1.30822 1.31722 1.32600 1.33117 1.34805 Beta virt. eigenvalues -- 1.35151 1.36603 1.37077 1.37931 1.38441 Beta virt. eigenvalues -- 1.39076 1.39829 1.40174 1.41969 1.42132 Beta virt. eigenvalues -- 1.43659 1.43962 1.44269 1.45438 1.46033 Beta virt. eigenvalues -- 1.46672 1.48153 1.48971 1.49456 1.50312 Beta virt. eigenvalues -- 1.51227 1.51265 1.51697 1.52745 1.53792 Beta virt. eigenvalues -- 1.54636 1.55121 1.55903 1.56364 1.57076 Beta virt. eigenvalues -- 1.58030 1.58425 1.60035 1.60316 1.60531 Beta virt. eigenvalues -- 1.60793 1.61971 1.62290 1.63164 1.63853 Beta virt. eigenvalues -- 1.64526 1.64772 1.65282 1.65658 1.65915 Beta virt. eigenvalues -- 1.66760 1.67724 1.69272 1.69645 1.70996 Beta virt. eigenvalues -- 1.71167 1.72278 1.72690 1.73279 1.73761 Beta virt. eigenvalues -- 1.75064 1.76099 1.76427 1.77220 1.77515 Beta virt. eigenvalues -- 1.78608 1.79175 1.80164 1.80859 1.81674 Beta virt. eigenvalues -- 1.83082 1.84099 1.84582 1.84880 1.85358 Beta virt. eigenvalues -- 1.86038 1.87855 1.88593 1.90324 1.91049 Beta virt. eigenvalues -- 1.91365 1.92518 1.93128 1.93861 1.94860 Beta virt. eigenvalues -- 1.95072 1.96282 1.96811 1.99059 1.99901 Beta virt. eigenvalues -- 2.00695 2.01221 2.02150 2.03351 2.03840 Beta virt. eigenvalues -- 2.04827 2.06480 2.07001 2.08218 2.09957 Beta virt. eigenvalues -- 2.10396 2.12437 2.13494 2.14156 2.14490 Beta virt. eigenvalues -- 2.15457 2.15973 2.16640 2.18059 2.18908 Beta virt. eigenvalues -- 2.19567 2.21009 2.22129 2.23105 2.24112 Beta virt. eigenvalues -- 2.24366 2.25480 2.26237 2.26777 2.27982 Beta virt. eigenvalues -- 2.29547 2.30471 2.31239 2.32341 2.33345 Beta virt. eigenvalues -- 2.34198 2.35520 2.37418 2.38256 2.38918 Beta virt. eigenvalues -- 2.40233 2.41151 2.43189 2.44296 2.46763 Beta virt. eigenvalues -- 2.48218 2.49032 2.50379 2.51552 2.55090 Beta virt. eigenvalues -- 2.58116 2.58220 2.60651 2.62047 2.62820 Beta virt. eigenvalues -- 2.64612 2.68220 2.69685 2.71952 2.75212 Beta virt. eigenvalues -- 2.76614 2.79122 2.83360 2.84595 2.92808 Beta virt. eigenvalues -- 2.95294 2.95799 3.00097 3.01536 3.04308 Beta virt. eigenvalues -- 3.05453 3.08445 3.14777 3.16235 3.17740 Beta virt. eigenvalues -- 3.21615 3.22357 3.23651 3.26304 3.27274 Beta virt. eigenvalues -- 3.28454 3.29200 3.31264 3.32164 3.32920 Beta virt. eigenvalues -- 3.34595 3.35817 3.37850 3.40785 3.41806 Beta virt. eigenvalues -- 3.42107 3.43610 3.44907 3.46031 3.47005 Beta virt. eigenvalues -- 3.48389 3.49009 3.49558 3.51106 3.51225 Beta virt. eigenvalues -- 3.52020 3.53173 3.54095 3.55795 3.56776 Beta virt. eigenvalues -- 3.57136 3.58310 3.58919 3.60730 3.61795 Beta virt. eigenvalues -- 3.62709 3.64075 3.64656 3.65748 3.66083 Beta virt. eigenvalues -- 3.67455 3.68302 3.68935 3.70562 3.71776 Beta virt. eigenvalues -- 3.73521 3.74231 3.75530 3.76667 3.77083 Beta virt. eigenvalues -- 3.78402 3.79339 3.79684 3.79898 3.81310 Beta virt. eigenvalues -- 3.82593 3.82906 3.83963 3.84694 3.86279 Beta virt. eigenvalues -- 3.88640 3.89283 3.91253 3.91687 3.94299 Beta virt. eigenvalues -- 3.94795 3.95039 3.97180 3.97243 3.98428 Beta virt. eigenvalues -- 4.00801 4.01267 4.02707 4.02772 4.04888 Beta virt. eigenvalues -- 4.06040 4.06938 4.07487 4.09664 4.10436 Beta virt. eigenvalues -- 4.11588 4.12276 4.12855 4.13506 4.16131 Beta virt. eigenvalues -- 4.17172 4.17351 4.18838 4.20544 4.22605 Beta virt. eigenvalues -- 4.24970 4.25976 4.27189 4.30313 4.32362 Beta virt. eigenvalues -- 4.33245 4.35176 4.37122 4.38943 4.40496 Beta virt. eigenvalues -- 4.40806 4.42141 4.43308 4.46963 4.47620 Beta virt. eigenvalues -- 4.49415 4.51890 4.53348 4.53847 4.54912 Beta virt. eigenvalues -- 4.56254 4.57493 4.58708 4.60382 4.60916 Beta virt. eigenvalues -- 4.62466 4.63624 4.63956 4.65024 4.66292 Beta virt. eigenvalues -- 4.69054 4.69447 4.70491 4.72064 4.73121 Beta virt. eigenvalues -- 4.74825 4.75860 4.76787 4.80804 4.81367 Beta virt. eigenvalues -- 4.81862 4.82299 4.84718 4.86528 4.87265 Beta virt. eigenvalues -- 4.89978 4.91375 4.93573 4.94400 4.95605 Beta virt. eigenvalues -- 4.98611 4.99857 5.01199 5.01765 5.03936 Beta virt. eigenvalues -- 5.04534 5.06633 5.08294 5.08474 5.10846 Beta virt. eigenvalues -- 5.11251 5.13278 5.14446 5.15164 5.16209 Beta virt. eigenvalues -- 5.19757 5.19862 5.21831 5.23135 5.23765 Beta virt. eigenvalues -- 5.26207 5.28111 5.29265 5.30558 5.32050 Beta virt. eigenvalues -- 5.33676 5.34751 5.35583 5.39333 5.41363 Beta virt. eigenvalues -- 5.42436 5.42703 5.44180 5.45917 5.47321 Beta virt. eigenvalues -- 5.48965 5.52753 5.54157 5.57887 5.58415 Beta virt. eigenvalues -- 5.59160 5.62811 5.64345 5.66558 5.72063 Beta virt. eigenvalues -- 5.76109 5.77599 5.79378 5.83781 5.87046 Beta virt. eigenvalues -- 5.87551 5.87997 5.92310 5.93364 5.95261 Beta virt. eigenvalues -- 5.97095 5.98595 5.99051 6.02473 6.04129 Beta virt. eigenvalues -- 6.06421 6.07582 6.10129 6.12168 6.27393 Beta virt. eigenvalues -- 6.30903 6.34419 6.36716 6.39036 6.39840 Beta virt. eigenvalues -- 6.52552 6.54404 6.56654 6.59586 6.62276 Beta virt. eigenvalues -- 6.64605 6.65019 6.67378 6.71497 6.74354 Beta virt. eigenvalues -- 6.75167 6.76378 6.81046 6.90725 6.91688 Beta virt. eigenvalues -- 6.93166 7.06767 7.10163 7.20814 7.22541 Beta virt. eigenvalues -- 7.25084 7.36782 7.42563 7.51368 7.82273 Beta virt. eigenvalues -- 7.99457 8.38321 13.57349 15.83104 16.99092 Beta virt. eigenvalues -- 17.31913 17.53687 17.97111 18.27221 19.42024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364002 0.475994 0.008754 -0.001095 -0.072644 -0.022885 2 C 0.475994 7.173337 0.470241 0.469327 -0.532726 -0.032428 3 H 0.008754 0.470241 0.364115 0.011883 -0.019550 -0.025288 4 H -0.001095 0.469327 0.011883 0.390022 -0.066767 -0.001998 5 C -0.072644 -0.532726 -0.019550 -0.066767 6.324057 -0.415367 6 C -0.022885 -0.032428 -0.025288 -0.001998 -0.415367 6.289672 7 H -0.005941 -0.046084 -0.015158 0.001446 -0.136536 0.459737 8 H -0.023682 -0.132441 -0.007123 -0.006965 -0.028845 0.383297 9 C 0.007179 0.028585 0.007002 -0.001359 0.176496 -0.057525 10 H 0.000160 -0.001541 0.000024 -0.000494 0.039905 -0.022561 11 H 0.000442 0.010824 0.001595 0.000638 -0.011287 -0.114190 12 C -0.000640 0.002474 0.002377 0.001016 -0.049131 0.064173 13 H -0.000286 0.001381 0.000047 0.000185 0.013776 -0.009143 14 H -0.000252 -0.000636 0.000385 0.000642 -0.002335 -0.021178 15 H 0.000035 0.000651 0.000086 -0.000033 -0.022104 0.014550 16 C 0.000162 -0.213286 -0.026301 -0.033364 -0.770924 0.025097 17 H -0.004218 -0.044334 -0.007728 -0.001990 -0.041880 0.017714 18 H 0.002471 0.026234 0.002982 -0.003440 -0.012352 -0.076396 19 H -0.000333 -0.061785 -0.007142 -0.013440 -0.175116 0.021949 20 O 0.005826 -0.020841 -0.010079 -0.020670 -0.307743 0.122472 21 O 0.013538 0.004865 -0.002737 0.003414 -0.126427 0.016325 7 8 9 10 11 12 1 H -0.005941 -0.023682 0.007179 0.000160 0.000442 -0.000640 2 C -0.046084 -0.132441 0.028585 -0.001541 0.010824 0.002474 3 H -0.015158 -0.007123 0.007002 0.000024 0.001595 0.002377 4 H 0.001446 -0.006965 -0.001359 -0.000494 0.000638 0.001016 5 C -0.136536 -0.028845 0.176496 0.039905 -0.011287 -0.049131 6 C 0.459737 0.383297 -0.057525 -0.022561 -0.114190 0.064173 7 H 0.647078 -0.051884 -0.163253 -0.009754 -0.032573 0.012219 8 H -0.051884 0.553873 -0.049341 0.007580 -0.031769 -0.008192 9 C -0.163253 -0.049341 5.705317 0.457101 0.472050 -0.004033 10 H -0.009754 0.007580 0.457101 0.408284 -0.028191 0.008810 11 H -0.032573 -0.031769 0.472050 -0.028191 0.569605 -0.083056 12 C 0.012219 -0.008192 -0.004033 0.008810 -0.083056 5.815328 13 H 0.002281 -0.002644 0.024831 0.004956 -0.011768 0.402180 14 H 0.000236 -0.000056 0.001309 -0.000929 0.007216 0.342470 15 H 0.001649 0.001391 -0.047341 -0.008992 -0.010907 0.443481 16 C 0.043512 0.044945 -0.058773 -0.005236 -0.004256 -0.013475 17 H 0.001457 0.012267 -0.012246 -0.000773 -0.002562 -0.000325 18 H -0.004934 -0.002113 0.001573 -0.005536 0.001208 0.000094 19 H 0.007312 0.002065 0.005433 0.002213 -0.000466 -0.002056 20 O 0.007092 0.008431 -0.021592 -0.004612 0.000525 0.000908 21 O 0.015512 -0.028638 -0.007501 -0.002247 0.001274 0.009851 13 14 15 16 17 18 1 H -0.000286 -0.000252 0.000035 0.000162 -0.004218 0.002471 2 C 0.001381 -0.000636 0.000651 -0.213286 -0.044334 0.026234 3 H 0.000047 0.000385 0.000086 -0.026301 -0.007728 0.002982 4 H 0.000185 0.000642 -0.000033 -0.033364 -0.001990 -0.003440 5 C 0.013776 -0.002335 -0.022104 -0.770924 -0.041880 -0.012352 6 C -0.009143 -0.021178 0.014550 0.025097 0.017714 -0.076396 7 H 0.002281 0.000236 0.001649 0.043512 0.001457 -0.004934 8 H -0.002644 -0.000056 0.001391 0.044945 0.012267 -0.002113 9 C 0.024831 0.001309 -0.047341 -0.058773 -0.012246 0.001573 10 H 0.004956 -0.000929 -0.008992 -0.005236 -0.000773 -0.005536 11 H -0.011768 0.007216 -0.010907 -0.004256 -0.002562 0.001208 12 C 0.402180 0.342470 0.443481 -0.013475 -0.000325 0.000094 13 H 0.350169 0.006266 -0.004042 -0.002311 0.000059 0.000204 14 H 0.006266 0.356972 -0.015613 -0.005439 -0.000710 0.001987 15 H -0.004042 -0.015613 0.416857 0.004323 0.000136 -0.000216 16 C -0.002311 -0.005439 0.004323 6.919681 0.407211 0.334872 17 H 0.000059 -0.000710 0.000136 0.407211 0.376491 -0.026052 18 H 0.000204 0.001987 -0.000216 0.334872 -0.026052 0.437697 19 H -0.000410 -0.002491 0.000224 0.575435 0.001280 -0.026643 20 O -0.002226 0.008425 -0.000611 0.073168 -0.002706 0.023797 21 O -0.001659 0.003352 0.004219 0.017074 0.000456 -0.005079 19 20 21 1 H -0.000333 0.005826 0.013538 2 C -0.061785 -0.020841 0.004865 3 H -0.007142 -0.010079 -0.002737 4 H -0.013440 -0.020670 0.003414 5 C -0.175116 -0.307743 -0.126427 6 C 0.021949 0.122472 0.016325 7 H 0.007312 0.007092 0.015512 8 H 0.002065 0.008431 -0.028638 9 C 0.005433 -0.021592 -0.007501 10 H 0.002213 -0.004612 -0.002247 11 H -0.000466 0.000525 0.001274 12 C -0.002056 0.000908 0.009851 13 H -0.000410 -0.002226 -0.001659 14 H -0.002491 0.008425 0.003352 15 H 0.000224 -0.000611 0.004219 16 C 0.575435 0.073168 0.017074 17 H 0.001280 -0.002706 0.000456 18 H -0.026643 0.023797 -0.005079 19 H 0.475703 0.032293 -0.003293 20 O 0.032293 8.699024 -0.269070 21 O -0.003293 -0.269070 8.788244 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001100 -0.002992 -0.002152 0.001876 -0.006136 0.001846 2 C -0.002992 -0.001238 0.002032 0.001025 -0.003147 0.009933 3 H -0.002152 0.002032 0.004157 -0.004058 0.010034 0.001323 4 H 0.001876 0.001025 -0.004058 0.003405 -0.010883 0.000445 5 C -0.006136 -0.003147 0.010034 -0.010883 -0.026063 0.040837 6 C 0.001846 0.009933 0.001323 0.000445 0.040837 0.010002 7 H 0.006095 0.011439 -0.008105 0.002334 -0.034467 -0.013255 8 H -0.003372 -0.002305 0.002663 -0.000956 0.022268 -0.010088 9 C -0.000013 -0.000864 -0.000004 0.000084 -0.002409 -0.002643 10 H -0.000079 -0.000453 0.000008 0.000021 -0.004979 0.004545 11 H -0.000032 -0.000135 -0.000017 0.000004 0.006194 -0.004062 12 C -0.000236 0.001056 0.000298 -0.000188 -0.001097 0.003439 13 H -0.000026 -0.000224 0.000014 -0.000035 0.001010 -0.000283 14 H 0.000014 -0.000009 -0.000048 0.000003 0.004894 -0.003032 15 H 0.000025 0.000602 0.000053 0.000025 -0.003200 0.001076 16 C 0.002994 0.004193 -0.005272 0.003783 -0.021910 -0.006552 17 H 0.000090 -0.000382 0.000205 -0.000283 0.007284 -0.002155 18 H -0.000246 -0.001097 0.000629 -0.000492 0.006830 0.000041 19 H 0.000915 0.003552 -0.002379 0.002603 -0.021171 -0.000764 20 O 0.001407 -0.016870 -0.001272 0.004987 0.013625 -0.017060 21 O -0.005360 -0.005068 0.002189 -0.003849 0.024561 -0.007078 7 8 9 10 11 12 1 H 0.006095 -0.003372 -0.000013 -0.000079 -0.000032 -0.000236 2 C 0.011439 -0.002305 -0.000864 -0.000453 -0.000135 0.001056 3 H -0.008105 0.002663 -0.000004 0.000008 -0.000017 0.000298 4 H 0.002334 -0.000956 0.000084 0.000021 0.000004 -0.000188 5 C -0.034467 0.022268 -0.002409 -0.004979 0.006194 -0.001097 6 C -0.013255 -0.010088 -0.002643 0.004545 -0.004062 0.003439 7 H 0.089424 -0.034752 -0.011782 -0.002658 -0.009133 0.000433 8 H -0.034752 0.016352 0.004143 0.001760 0.004434 -0.000900 9 C -0.011782 0.004143 0.011100 -0.001428 0.001666 -0.006520 10 H -0.002658 0.001760 -0.001428 -0.000041 0.002568 -0.000134 11 H -0.009133 0.004434 0.001666 0.002568 0.002568 -0.000817 12 C 0.000433 -0.000900 -0.006520 -0.000134 -0.000817 0.020467 13 H -0.000650 0.000455 0.001062 0.000129 0.000566 -0.002418 14 H -0.001498 0.000970 0.002118 0.001492 0.000742 -0.002019 15 H 0.002236 -0.001909 -0.001483 -0.002145 -0.003548 -0.002217 16 C 0.007132 -0.003846 -0.000244 0.000343 -0.000609 0.000257 17 H -0.001664 -0.000082 0.000714 0.000535 0.000111 0.000129 18 H -0.003500 0.000981 0.001274 -0.000277 0.000312 -0.000243 19 H 0.003281 -0.001012 -0.000306 -0.000051 -0.000078 -0.000352 20 O -0.008669 0.008001 0.002302 0.001373 0.001254 -0.004117 21 O 0.005727 -0.007079 0.001192 0.000042 -0.001508 0.000538 13 14 15 16 17 18 1 H -0.000026 0.000014 0.000025 0.002994 0.000090 -0.000246 2 C -0.000224 -0.000009 0.000602 0.004193 -0.000382 -0.001097 3 H 0.000014 -0.000048 0.000053 -0.005272 0.000205 0.000629 4 H -0.000035 0.000003 0.000025 0.003783 -0.000283 -0.000492 5 C 0.001010 0.004894 -0.003200 -0.021910 0.007284 0.006830 6 C -0.000283 -0.003032 0.001076 -0.006552 -0.002155 0.000041 7 H -0.000650 -0.001498 0.002236 0.007132 -0.001664 -0.003500 8 H 0.000455 0.000970 -0.001909 -0.003846 -0.000082 0.000981 9 C 0.001062 0.002118 -0.001483 -0.000244 0.000714 0.001274 10 H 0.000129 0.001492 -0.002145 0.000343 0.000535 -0.000277 11 H 0.000566 0.000742 -0.003548 -0.000609 0.000111 0.000312 12 C -0.002418 -0.002019 -0.002217 0.000257 0.000129 -0.000243 13 H -0.002976 0.001658 -0.003178 -0.000192 0.000030 0.000024 14 H 0.001658 0.002465 -0.007332 -0.000801 0.000031 0.000386 15 H -0.003178 -0.007332 0.020908 0.000802 -0.000047 -0.000064 16 C -0.000192 -0.000801 0.000802 0.019001 -0.005804 -0.004791 17 H 0.000030 0.000031 -0.000047 -0.005804 -0.001929 0.004090 18 H 0.000024 0.000386 -0.000064 -0.004791 0.004090 0.001677 19 H -0.000062 -0.000145 0.000066 0.009248 -0.001684 -0.005519 20 O 0.000058 0.003531 -0.004058 0.007371 0.000840 0.000813 21 O 0.000595 -0.003896 0.003057 -0.000253 -0.000105 -0.000419 19 20 21 1 H 0.000915 0.001407 -0.005360 2 C 0.003552 -0.016870 -0.005068 3 H -0.002379 -0.001272 0.002189 4 H 0.002603 0.004987 -0.003849 5 C -0.021171 0.013625 0.024561 6 C -0.000764 -0.017060 -0.007078 7 H 0.003281 -0.008669 0.005727 8 H -0.001012 0.008001 -0.007079 9 C -0.000306 0.002302 0.001192 10 H -0.000051 0.001373 0.000042 11 H -0.000078 0.001254 -0.001508 12 C -0.000352 -0.004117 0.000538 13 H -0.000062 0.000058 0.000595 14 H -0.000145 0.003531 -0.003896 15 H 0.000066 -0.004058 0.003057 16 C 0.009248 0.007371 -0.000253 17 H -0.001684 0.000840 -0.000105 18 H -0.005519 0.000813 -0.000419 19 H 0.011612 0.004310 -0.000419 20 O 0.004310 0.460869 -0.168857 21 O -0.000419 -0.168857 0.873010 Mulliken charges and spin densities: 1 2 1 H 0.253412 -0.004282 2 C -1.577813 -0.000953 3 H 0.251611 0.000297 4 H 0.273043 -0.000149 5 C 2.237500 0.002077 6 C -0.616027 0.006514 7 H 0.266586 -0.002034 8 H 0.359843 -0.004275 9 C -0.463913 -0.002042 10 H 0.161832 0.000571 11 H 0.265649 0.000480 12 C -0.944474 0.005360 13 H 0.228154 -0.004442 14 H 0.320378 -0.000475 15 H 0.222255 -0.000329 16 C -1.312113 0.004849 17 H 0.328453 -0.000077 18 H 0.329641 0.000410 19 H 0.169268 0.001644 20 O -0.321813 0.289838 21 O -0.431473 0.707019 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.799746 -0.005087 5 C 2.237500 0.002077 6 C 0.010402 0.000205 9 C -0.036432 -0.000990 12 C -0.173687 0.000113 16 C -0.484751 0.006826 20 O -0.321813 0.289838 21 O -0.431473 0.707019 Electronic spatial extent (au): = 1074.8877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0481 Y= -2.9075 Z= -0.5377 Tot= 2.9572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0449 YY= -54.7921 ZZ= -50.5540 XY= -1.9108 XZ= 0.1197 YZ= -0.9336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4188 YY= -3.3284 ZZ= 0.9097 XY= -1.9108 XZ= 0.1197 YZ= -0.9336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1068 YYY= -1.5333 ZZZ= 1.8985 XYY= -0.0795 XXY= 2.5514 XXZ= 1.0786 XZZ= 1.9034 YZZ= 2.1926 YYZ= -1.3508 XYZ= 0.0630 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.0049 YYYY= -409.2694 ZZZZ= -255.4961 XXXY= 11.0897 XXXZ= 6.6399 YYYX= -2.5225 YYYZ= 0.5610 ZZZX= 3.3697 ZZZY= 0.3500 XXYY= -199.1338 XXZZ= -170.1943 YYZZ= -107.4186 XXYZ= -0.4169 YYXZ= -0.9780 ZZXY= 2.0791 N-N= 4.174982738432D+02 E-N=-1.736946071757D+03 KE= 3.841928773346D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.37284 -0.13304 -0.12437 2 C(13) 0.00241 2.70644 0.96573 0.90277 3 H(1) -0.00043 -1.90202 -0.67869 -0.63445 4 H(1) -0.00024 -1.08294 -0.38642 -0.36123 5 C(13) -0.00914 -10.27102 -3.66496 -3.42604 6 C(13) 0.00259 2.91256 1.03927 0.97152 7 H(1) -0.00034 -1.52420 -0.54387 -0.50842 8 H(1) -0.00019 -0.83758 -0.29887 -0.27939 9 C(13) -0.00039 -0.43742 -0.15608 -0.14591 10 H(1) 0.00026 1.15572 0.41239 0.38551 11 H(1) 0.00029 1.30279 0.46487 0.43456 12 C(13) -0.00024 -0.26795 -0.09561 -0.08938 13 H(1) 0.00008 0.37865 0.13511 0.12630 14 H(1) 0.00012 0.53798 0.19196 0.17945 15 H(1) -0.00008 -0.33904 -0.12098 -0.11309 16 C(13) -0.00106 -1.19197 -0.42533 -0.39760 17 H(1) -0.00047 -2.09965 -0.74921 -0.70037 18 H(1) -0.00011 -0.50517 -0.18026 -0.16851 19 H(1) -0.00006 -0.28348 -0.10115 -0.09456 20 O(17) 0.04041 -24.49431 -8.74018 -8.17042 21 O(17) 0.03908 -23.69281 -8.45418 -7.90307 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001739 -0.000027 0.001766 2 Atom 0.002916 -0.002931 0.000016 3 Atom -0.001632 0.003279 -0.001647 4 Atom 0.005333 -0.000133 -0.005200 5 Atom -0.006467 0.011528 -0.005061 6 Atom -0.004717 -0.003510 0.008227 7 Atom -0.002988 0.003299 -0.000311 8 Atom -0.005620 0.001405 0.004216 9 Atom 0.001659 0.001056 -0.002715 10 Atom 0.000269 0.001834 -0.002103 11 Atom 0.000944 0.000072 -0.001015 12 Atom 0.005805 -0.003599 -0.002206 13 Atom 0.008506 -0.003969 -0.004537 14 Atom 0.008680 -0.004637 -0.004042 15 Atom 0.003015 -0.001315 -0.001700 16 Atom -0.003685 0.008500 -0.004814 17 Atom -0.002155 0.004546 -0.002390 18 Atom -0.003522 0.005545 -0.002023 19 Atom -0.003129 0.004936 -0.001807 20 Atom 1.596808 -0.795354 -0.801455 21 Atom 2.934788 -1.503813 -1.430976 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006642 -0.007425 0.006496 2 Atom -0.005619 -0.015610 0.003657 3 Atom -0.002922 -0.001899 0.002957 4 Atom -0.007468 -0.001584 0.001141 5 Atom -0.000963 0.000034 0.005060 6 Atom 0.003111 0.015227 0.004625 7 Atom 0.000819 0.000984 0.004168 8 Atom 0.005592 0.006433 0.008933 9 Atom 0.004315 0.002026 0.001205 10 Atom 0.003200 0.000104 0.000106 11 Atom 0.002276 0.001416 0.001169 12 Atom 0.002770 0.001370 -0.001499 13 Atom 0.001769 0.001925 -0.000210 14 Atom 0.004042 -0.004770 -0.001708 15 Atom 0.001559 -0.000410 -0.000269 16 Atom -0.000117 -0.000015 -0.002933 17 Atom -0.000256 0.000035 -0.000747 18 Atom 0.002773 -0.001305 -0.005095 19 Atom -0.003195 0.001652 -0.004869 20 Atom 0.079926 0.286502 0.058869 21 Atom 0.163717 0.536375 0.039388 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.336 -1.547 -1.446 0.8413 0.3875 0.3771 1 H(1) Bbb -0.0057 -3.032 -1.082 -1.011 -0.0354 0.7354 -0.6767 Bcc 0.0138 7.368 2.629 2.458 -0.5395 0.5559 0.6324 Baa -0.0143 -1.923 -0.686 -0.641 0.6862 0.1075 0.7194 2 C(13) Bbb -0.0048 -0.644 -0.230 -0.215 0.1384 0.9517 -0.2742 Bcc 0.0191 2.567 0.916 0.856 0.7141 -0.2877 -0.6382 Baa -0.0035 -1.888 -0.674 -0.630 0.6941 -0.0147 0.7198 3 H(1) Bbb -0.0027 -1.416 -0.505 -0.472 0.5954 0.5736 -0.5625 Bcc 0.0062 3.304 1.179 1.102 -0.4046 0.8190 0.4069 Baa -0.0054 -2.906 -1.037 -0.969 -0.0667 -0.2982 0.9522 4 H(1) Bbb -0.0053 -2.852 -1.018 -0.951 0.5777 0.7665 0.2805 Bcc 0.0108 5.757 2.054 1.920 0.8135 -0.5688 -0.1212 Baa -0.0068 -0.911 -0.325 -0.304 0.7228 0.2190 -0.6554 5 C(13) Bbb -0.0062 -0.832 -0.297 -0.278 0.6895 -0.1639 0.7055 Bcc 0.0130 1.744 0.622 0.582 -0.0471 0.9618 0.2695 Baa -0.0148 -1.985 -0.708 -0.662 0.8344 -0.0041 -0.5512 6 C(13) Bbb -0.0049 -0.651 -0.232 -0.217 -0.1257 0.9722 -0.1975 Bcc 0.0196 2.636 0.941 0.879 0.5367 0.2341 0.8107 Baa -0.0035 -1.853 -0.661 -0.618 0.7484 0.2796 -0.6014 7 H(1) Bbb -0.0027 -1.455 -0.519 -0.485 0.6499 -0.4901 0.5809 Bcc 0.0062 3.308 1.180 1.103 0.1323 0.8256 0.5485 Baa -0.0091 -4.850 -1.731 -1.618 0.9260 -0.2621 -0.2718 8 H(1) Bbb -0.0062 -3.325 -1.186 -1.109 0.0205 0.7536 -0.6570 Bcc 0.0153 8.175 2.917 2.727 0.3770 0.6028 0.7032 Baa -0.0037 -0.490 -0.175 -0.163 -0.5382 0.2908 0.7911 9 C(13) Bbb -0.0026 -0.352 -0.126 -0.117 -0.4423 0.7015 -0.5588 Bcc 0.0063 0.842 0.300 0.281 0.7175 0.6506 0.2489 Baa -0.0022 -1.197 -0.427 -0.399 0.7830 -0.6114 -0.1148 10 H(1) Bbb -0.0021 -1.123 -0.401 -0.375 0.0763 -0.0888 0.9931 Bcc 0.0043 2.320 0.828 0.774 0.6174 0.7864 0.0229 Baa -0.0018 -0.966 -0.345 -0.322 -0.6432 0.7654 0.0204 11 H(1) Bbb -0.0018 -0.935 -0.333 -0.312 -0.2729 -0.2540 0.9279 Bcc 0.0036 1.900 0.678 0.634 0.7154 0.5913 0.3722 Baa -0.0054 -0.725 -0.259 -0.242 -0.2650 0.8242 0.5005 12 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 0.0337 -0.5108 0.8590 Bcc 0.0067 0.894 0.319 0.298 0.9637 0.2445 0.1076 Baa -0.0051 -2.699 -0.963 -0.900 -0.1836 0.4653 0.8659 13 H(1) Bbb -0.0040 -2.110 -0.753 -0.704 -0.0500 0.8753 -0.4810 Bcc 0.0090 4.808 1.716 1.604 0.9817 0.1316 0.1374 Baa -0.0061 -3.241 -1.156 -1.081 -0.0068 0.7732 0.6342 14 H(1) Bbb -0.0054 -2.873 -1.025 -0.958 0.4061 -0.5774 0.7083 Bcc 0.0115 6.114 2.182 2.039 0.9138 0.2623 -0.3101 Baa -0.0019 -1.022 -0.365 -0.341 -0.1958 0.7766 0.5988 15 H(1) Bbb -0.0016 -0.878 -0.313 -0.293 0.2539 -0.5497 0.7959 Bcc 0.0036 1.900 0.678 0.634 0.9472 0.3079 -0.0895 Baa -0.0054 -0.729 -0.260 -0.243 0.0224 0.2061 0.9783 16 C(13) Bbb -0.0037 -0.495 -0.176 -0.165 0.9997 0.0039 -0.0237 Bcc 0.0091 1.224 0.437 0.408 -0.0087 0.9785 -0.2060 Baa -0.0025 -1.318 -0.470 -0.440 -0.0257 0.1049 0.9941 17 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.9989 0.0406 0.0216 Bcc 0.0046 2.473 0.882 0.825 -0.0381 0.9937 -0.1059 Baa -0.0046 -2.457 -0.877 -0.819 -0.2263 0.4857 0.8443 18 H(1) Bbb -0.0043 -2.274 -0.811 -0.758 0.9440 -0.1043 0.3130 Bcc 0.0089 4.730 1.688 1.578 0.2401 0.8679 -0.4349 Baa -0.0044 -2.326 -0.830 -0.776 0.1350 0.4957 0.8579 19 H(1) Bbb -0.0042 -2.257 -0.805 -0.753 0.9464 0.1919 -0.2598 Bcc 0.0086 4.583 1.635 1.529 -0.2934 0.8470 -0.4433 Baa -0.8692 62.897 22.443 20.980 -0.0766 -0.5693 0.8185 20 O(17) Bbb -0.7644 55.311 19.736 18.450 -0.0960 0.8213 0.5623 Bcc 1.6336 -118.208 -42.180 -39.430 0.9924 0.0355 0.1176 Baa -1.5236 110.248 39.339 36.775 0.0389 0.8184 -0.5733 21 O(17) Bbb -1.4823 107.259 38.273 35.778 -0.1197 0.5734 0.8105 Bcc 3.0059 -217.507 -77.612 -72.552 0.9921 0.0371 0.1203 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000714403 -0.002383435 -0.002702975 2 6 0.001090222 -0.000388895 -0.000538429 3 1 0.001235895 0.003220022 -0.001697610 4 1 0.003244388 -0.000764121 0.002005656 5 6 0.000545893 0.004972159 -0.002136760 6 6 -0.000297776 -0.000132413 -0.000939569 7 1 0.000731068 0.002941952 -0.002468164 8 1 -0.000039507 -0.002556003 -0.002440147 9 6 -0.000589188 0.000201101 0.000141609 10 1 -0.000552618 0.003327862 0.001984479 11 1 -0.002552792 0.001085765 -0.003378896 12 6 -0.000461948 -0.000445885 0.000451712 13 1 -0.000457466 -0.003472551 -0.001893799 14 1 0.001152663 -0.001300884 0.003247364 15 1 -0.004173052 0.000546942 0.001105469 16 6 0.000058679 0.000388084 0.001183791 17 1 0.000280841 0.003871500 -0.000723972 18 1 -0.002398088 0.000263278 0.002419522 19 1 0.002852793 -0.000078415 0.002636708 20 8 -0.001465333 0.008584623 0.015514326 21 8 0.001080923 -0.017880686 -0.011770314 ------------------------------------------------------------------- Cartesian Forces: Max 0.017880686 RMS 0.003998167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021377088 RMS 0.003208328 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.00242 0.00303 0.00320 0.00372 Eigenvalues --- 0.00407 0.02910 0.03117 0.03795 0.04625 Eigenvalues --- 0.04699 0.05352 0.05518 0.05519 0.05574 Eigenvalues --- 0.05697 0.05703 0.06019 0.06930 0.08863 Eigenvalues --- 0.09271 0.12603 0.12862 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.16957 0.21939 Eigenvalues --- 0.22027 0.25000 0.28543 0.28557 0.28970 Eigenvalues --- 0.29443 0.29686 0.31990 0.33810 0.33816 Eigenvalues --- 0.33850 0.33963 0.34026 0.34041 0.34152 Eigenvalues --- 0.34168 0.34195 0.34234 0.34271 0.34379 Eigenvalues --- 0.34393 0.62110 RFO step: Lambda=-3.00670232D-03 EMin= 2.40380148D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05418743 RMS(Int)= 0.00055820 Iteration 2 RMS(Cart)= 0.00082306 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06671 -0.00361 0.00000 -0.01041 -0.01041 2.05631 R2 2.07047 -0.00379 0.00000 -0.01101 -0.01101 2.05946 R3 2.07002 -0.00384 0.00000 -0.01113 -0.01113 2.05889 R4 2.89088 -0.00693 0.00000 -0.02330 -0.02330 2.86758 R5 2.90967 -0.00819 0.00000 -0.02839 -0.02839 2.88128 R6 2.88593 -0.00707 0.00000 -0.02356 -0.02356 2.86237 R7 2.84163 -0.00995 0.00000 -0.03081 -0.03081 2.81083 R8 2.07642 -0.00390 0.00000 -0.01142 -0.01142 2.06500 R9 2.07392 -0.00351 0.00000 -0.01024 -0.01024 2.06369 R10 2.90937 -0.00764 0.00000 -0.02649 -0.02649 2.88288 R11 2.07584 -0.00388 0.00000 -0.01135 -0.01135 2.06449 R12 2.07652 -0.00437 0.00000 -0.01281 -0.01281 2.06371 R13 2.90066 -0.00662 0.00000 -0.02262 -0.02262 2.87804 R14 2.07286 -0.00393 0.00000 -0.01144 -0.01144 2.06142 R15 2.06876 -0.00359 0.00000 -0.01037 -0.01037 2.05838 R16 2.07261 -0.00434 0.00000 -0.01264 -0.01264 2.05997 R17 2.07075 -0.00388 0.00000 -0.01125 -0.01125 2.05950 R18 2.06696 -0.00330 0.00000 -0.00952 -0.00952 2.05744 R19 2.06936 -0.00384 0.00000 -0.01113 -0.01113 2.05824 R20 2.49309 -0.02138 0.00000 -0.03425 -0.03425 2.45884 A1 1.89586 0.00062 0.00000 0.00323 0.00322 1.89908 A2 1.89551 0.00072 0.00000 0.00469 0.00469 1.90020 A3 1.93463 -0.00071 0.00000 -0.00446 -0.00446 1.93016 A4 1.89069 0.00064 0.00000 0.00420 0.00419 1.89488 A5 1.91541 -0.00062 0.00000 -0.00396 -0.00396 1.91144 A6 1.93080 -0.00059 0.00000 -0.00332 -0.00332 1.92748 A7 1.93779 0.00005 0.00000 -0.00021 -0.00020 1.93759 A8 1.95069 0.00060 0.00000 0.00485 0.00484 1.95552 A9 1.87393 0.00011 0.00000 0.00456 0.00455 1.87848 A10 1.99592 -0.00079 0.00000 -0.00744 -0.00744 1.98847 A11 1.90921 -0.00009 0.00000 -0.00267 -0.00267 1.90654 A12 1.78622 0.00015 0.00000 0.00161 0.00158 1.78780 A13 1.85192 0.00132 0.00000 0.00643 0.00647 1.85839 A14 1.87013 0.00091 0.00000 -0.00099 -0.00104 1.86909 A15 2.07042 -0.00409 0.00000 -0.02062 -0.02065 2.04977 A16 1.85447 -0.00040 0.00000 0.00654 0.00650 1.86097 A17 1.89023 0.00115 0.00000 0.00681 0.00682 1.89705 A18 1.91484 0.00141 0.00000 0.00453 0.00442 1.91926 A19 1.91888 0.00081 0.00000 -0.00179 -0.00190 1.91697 A20 1.86170 0.00091 0.00000 0.00680 0.00685 1.86855 A21 2.02273 -0.00309 0.00000 -0.01606 -0.01611 2.00662 A22 1.84078 -0.00027 0.00000 0.00623 0.00622 1.84700 A23 1.91538 0.00076 0.00000 -0.00170 -0.00181 1.91357 A24 1.89478 0.00112 0.00000 0.00907 0.00912 1.90389 A25 1.93881 -0.00058 0.00000 -0.00371 -0.00372 1.93509 A26 1.95966 -0.00106 0.00000 -0.00747 -0.00749 1.95217 A27 1.92635 -0.00002 0.00000 0.00100 0.00100 1.92736 A28 1.87088 0.00064 0.00000 0.00180 0.00177 1.87265 A29 1.88238 0.00052 0.00000 0.00509 0.00509 1.88747 A30 1.88274 0.00060 0.00000 0.00398 0.00398 1.88672 A31 1.91562 -0.00074 0.00000 -0.00476 -0.00478 1.91084 A32 1.94844 -0.00100 0.00000 -0.00660 -0.00661 1.94183 A33 1.93016 -0.00042 0.00000 -0.00190 -0.00190 1.92826 A34 1.88946 0.00075 0.00000 0.00330 0.00327 1.89273 A35 1.88948 0.00070 0.00000 0.00523 0.00523 1.89471 A36 1.88919 0.00080 0.00000 0.00532 0.00531 1.89450 A37 1.98071 -0.00384 0.00000 -0.01516 -0.01516 1.96555 D1 0.92876 0.00012 0.00000 -0.00006 -0.00006 0.92870 D2 -3.10302 -0.00041 0.00000 -0.00633 -0.00634 -3.10936 D3 -1.15746 0.00013 0.00000 0.00048 0.00049 -1.15697 D4 -1.16536 0.00021 0.00000 0.00130 0.00130 -1.16406 D5 1.08604 -0.00033 0.00000 -0.00497 -0.00497 1.08106 D6 3.03160 0.00021 0.00000 0.00185 0.00185 3.03345 D7 3.03253 0.00017 0.00000 0.00069 0.00070 3.03322 D8 -0.99926 -0.00036 0.00000 -0.00558 -0.00558 -1.00484 D9 0.94631 0.00017 0.00000 0.00124 0.00124 0.94755 D10 0.87945 0.00017 0.00000 -0.01810 -0.01810 0.86136 D11 -1.09632 -0.00038 0.00000 -0.02806 -0.02803 -1.12435 D12 3.00884 -0.00001 0.00000 -0.01782 -0.01784 2.99100 D13 -1.34756 -0.00005 0.00000 -0.01840 -0.01840 -1.36596 D14 2.95985 -0.00060 0.00000 -0.02836 -0.02833 2.93152 D15 0.78182 -0.00023 0.00000 -0.01812 -0.01815 0.76368 D16 2.94446 0.00028 0.00000 -0.01428 -0.01429 2.93017 D17 0.96868 -0.00027 0.00000 -0.02424 -0.02422 0.94446 D18 -1.20934 0.00010 0.00000 -0.01400 -0.01403 -1.22338 D19 -1.20266 0.00005 0.00000 -0.00061 -0.00060 -1.20325 D20 2.98544 0.00024 0.00000 0.00268 0.00268 2.98812 D21 0.88088 0.00019 0.00000 0.00166 0.00167 0.88254 D22 1.01775 -0.00002 0.00000 -0.00296 -0.00296 1.01479 D23 -1.07734 0.00018 0.00000 0.00033 0.00032 -1.07702 D24 3.10128 0.00012 0.00000 -0.00069 -0.00069 3.10059 D25 3.08024 -0.00041 0.00000 -0.00881 -0.00880 3.07143 D26 0.98515 -0.00022 0.00000 -0.00552 -0.00553 0.97962 D27 -1.11941 -0.00027 0.00000 -0.00654 -0.00654 -1.12595 D28 1.03152 0.00002 0.00000 0.03865 0.03865 1.07017 D29 -1.07288 -0.00006 0.00000 0.03772 0.03772 -1.03516 D30 3.08727 0.00081 0.00000 0.04675 0.04675 3.13403 D31 -1.01322 0.00004 0.00000 -0.03228 -0.03230 -1.04551 D32 -3.00078 -0.00052 0.00000 -0.04230 -0.04230 -3.04308 D33 1.17092 -0.00066 0.00000 -0.04873 -0.04870 1.12222 D34 1.09678 -0.00015 0.00000 -0.03265 -0.03269 1.06409 D35 -0.89079 -0.00071 0.00000 -0.04267 -0.04269 -0.93348 D36 -3.00227 -0.00084 0.00000 -0.04909 -0.04909 -3.05136 D37 3.11390 0.00077 0.00000 -0.01864 -0.01864 3.09527 D38 1.12634 0.00021 0.00000 -0.02866 -0.02865 1.09769 D39 -0.98514 0.00007 0.00000 -0.03508 -0.03504 -1.02019 D40 0.95129 -0.00002 0.00000 -0.00229 -0.00231 0.94897 D41 -1.14352 0.00029 0.00000 0.00308 0.00304 -1.14048 D42 3.03839 0.00025 0.00000 0.00233 0.00230 3.04070 D43 3.13721 -0.00068 0.00000 -0.01873 -0.01871 3.11850 D44 1.04241 -0.00038 0.00000 -0.01336 -0.01335 1.02905 D45 -1.05887 -0.00042 0.00000 -0.01411 -0.01409 -1.07296 D46 -1.14234 0.00002 0.00000 -0.00723 -0.00721 -1.14955 D47 3.04604 0.00032 0.00000 -0.00186 -0.00185 3.04418 D48 0.94476 0.00029 0.00000 -0.00260 -0.00259 0.94217 Item Value Threshold Converged? Maximum Force 0.021377 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.183131 0.001800 NO RMS Displacement 0.054166 0.001200 NO Predicted change in Energy=-1.550330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098311 0.400810 1.488719 2 6 0 -2.076842 -0.334679 0.687053 3 1 0 -2.270100 -1.320560 1.109425 4 1 0 -2.866910 -0.101820 -0.026118 5 6 0 -0.724571 -0.334300 -0.001455 6 6 0 0.403740 -0.507135 1.009374 7 1 0 0.131876 -1.361333 1.634305 8 1 0 0.390836 0.371280 1.658070 9 6 0 1.810169 -0.729798 0.461923 10 1 0 1.831216 -1.635526 -0.148594 11 1 0 2.458565 -0.931956 1.317102 12 6 0 2.382950 0.436475 -0.332579 13 1 0 2.350016 1.357622 0.250835 14 1 0 1.824676 0.614567 -1.250772 15 1 0 3.421469 0.241053 -0.600132 16 6 0 -0.673020 -1.316177 -1.153663 17 1 0 -0.706058 -2.334047 -0.765592 18 1 0 0.241400 -1.197753 -1.732622 19 1 0 -1.524436 -1.170297 -1.817069 20 8 0 -0.569765 0.975291 -0.689525 21 8 0 -0.596126 1.980574 0.136144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088151 0.000000 3 H 1.771014 1.089821 0.000000 4 H 1.771472 1.089516 1.769455 0.000000 5 C 2.155961 1.517458 2.143694 2.155057 0.000000 6 C 2.704514 2.507373 2.796621 3.454516 1.524708 7 H 2.846064 2.613378 2.458994 3.651863 2.112820 8 H 2.495077 2.744210 3.200612 3.697733 2.120377 9 C 4.196284 3.913522 4.173350 4.744218 2.606922 10 H 4.718967 4.202788 4.301466 4.943647 2.871740 11 H 4.750878 4.617750 4.749148 5.554642 3.496876 12 C 4.837365 4.639404 5.178554 5.286276 3.218761 13 H 4.715449 4.759331 5.408817 5.424296 3.518428 14 H 4.789606 4.458483 5.107097 4.901425 2.993293 15 H 5.903964 5.676243 6.144524 6.323825 4.228368 16 C 3.458566 2.514416 2.769883 2.749395 1.514702 17 H 3.807851 2.826075 2.643685 3.193578 2.140849 18 H 4.290302 3.460342 3.794726 3.711444 2.162312 19 H 3.704854 2.697042 3.023733 2.480198 2.152935 20 O 2.722357 2.425339 3.376136 2.622433 1.487425 21 O 2.565477 2.802930 3.827134 3.085313 2.322514 6 7 8 9 10 6 C 0.000000 7 H 1.092750 0.000000 8 H 1.092056 1.752020 0.000000 9 C 1.525557 2.142424 2.158158 0.000000 10 H 2.156813 2.478238 3.060392 1.092483 0.000000 11 H 2.120725 2.387145 2.467830 1.092070 1.742654 12 C 2.570702 3.488277 2.816993 1.522991 2.152080 13 H 2.800123 3.771850 2.606063 2.166406 3.063925 14 H 2.895779 3.885025 3.252144 2.177349 2.505545 15 H 3.500997 4.287396 3.781688 2.160277 2.500868 16 C 2.548076 2.902182 3.447483 3.019964 2.717231 17 H 2.778446 2.721729 3.794220 3.226732 2.703031 18 H 2.832288 3.372677 3.739116 2.737891 2.286549 19 H 3.485173 3.832994 4.256914 4.062934 3.776327 20 O 2.455923 3.369317 2.607447 3.145988 3.587991 21 O 2.819746 3.734009 2.424909 3.639025 4.364545 11 12 13 14 15 11 H 0.000000 12 C 2.144707 0.000000 13 H 2.528018 1.090857 0.000000 14 H 3.063906 1.089249 1.755829 0.000000 15 H 2.445183 1.090090 1.766036 1.764254 0.000000 16 C 4.007384 3.617308 4.273238 3.158431 4.415450 17 H 4.039592 4.171961 4.899095 3.915908 4.867750 18 H 3.779853 3.035961 3.861387 2.454271 3.669542 19 H 5.073867 4.478068 5.067345 3.837055 5.285341 20 O 4.103038 3.022624 3.091208 2.485652 4.059192 21 O 4.382765 3.388044 3.013466 3.106412 4.439494 16 17 18 19 20 16 C 0.000000 17 H 1.089839 0.000000 18 H 1.088752 1.767480 0.000000 19 H 1.089173 1.769084 1.768067 0.000000 20 O 2.340280 3.313016 2.543258 2.605053 0.000000 21 O 3.540916 4.409214 3.780939 3.821622 1.301160 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.129033 0.410704 -1.444204 2 6 0 2.092192 -0.336824 -0.654319 3 1 0 2.284167 -1.317443 -1.089336 4 1 0 2.874546 -0.120477 0.072427 5 6 0 0.731170 -0.337517 0.016723 6 6 0 -0.385135 -0.486912 -1.011031 7 1 0 -0.111047 -1.333312 -1.645527 8 1 0 -0.357861 0.401236 -1.645881 9 6 0 -1.800007 -0.708072 -0.485151 10 1 0 -1.835117 -1.622887 0.111003 11 1 0 -2.438660 -0.892538 -1.351587 12 6 0 -2.375045 0.449868 0.319838 13 1 0 -2.328294 1.379601 -0.248828 14 1 0 -1.827483 0.609938 1.247749 15 1 0 -3.418243 0.257656 0.571012 16 6 0 0.658040 -1.336563 1.152894 17 1 0 0.689151 -2.348568 0.749624 18 1 0 -0.262958 -1.220620 1.721842 19 1 0 1.501786 -1.206851 1.829329 20 8 0 0.576415 0.962421 0.722870 21 8 0 0.620297 1.980039 -0.086788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5801874 1.6812867 1.3812764 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 423.1442797347 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 423.1295744674 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002991 0.005735 0.000963 Ang= -0.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -386.822826510 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000067717 -0.000033285 0.000124218 2 6 -0.000694839 -0.000169733 -0.000211875 3 1 -0.000115273 0.000162119 -0.000008129 4 1 -0.000283733 -0.000016053 0.000152757 5 6 0.000669835 0.001979376 -0.002832201 6 6 0.000537326 -0.000913989 0.001240736 7 1 -0.000109201 0.000264063 0.000079656 8 1 0.000122526 -0.000442216 0.000218908 9 6 0.000255660 -0.000466265 0.000440079 10 1 0.000209522 -0.000220017 0.000413761 11 1 0.000289232 -0.000001213 -0.000335247 12 6 0.001319085 0.000027975 -0.000121626 13 1 -0.000087000 0.000122075 -0.000287488 14 1 0.000635593 0.000173818 0.000108065 15 1 -0.000014860 0.000294644 -0.000130387 16 6 -0.000414140 -0.001405814 -0.000280365 17 1 -0.000000760 -0.000100460 -0.000340726 18 1 -0.000423854 -0.000210854 -0.000115525 19 1 0.000039725 -0.000196266 -0.000142374 20 8 -0.001824338 0.002657431 0.006148195 21 8 -0.000042789 -0.001505337 -0.004120430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148195 RMS 0.001192254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005403373 RMS 0.001015929 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.55D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3276D-01 Trust test= 8.40D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00248 0.00303 0.00330 0.00372 Eigenvalues --- 0.00406 0.03036 0.03248 0.03798 0.04676 Eigenvalues --- 0.04771 0.05414 0.05527 0.05571 0.05614 Eigenvalues --- 0.05738 0.05745 0.06067 0.06985 0.08699 Eigenvalues --- 0.09064 0.12483 0.12725 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16120 0.16938 0.21954 Eigenvalues --- 0.22626 0.24538 0.28493 0.28726 0.29184 Eigenvalues --- 0.29573 0.30778 0.33006 0.33813 0.33835 Eigenvalues --- 0.33905 0.33975 0.34033 0.34099 0.34159 Eigenvalues --- 0.34177 0.34220 0.34236 0.34355 0.34374 Eigenvalues --- 0.37435 0.56290 RFO step: Lambda=-4.84402519D-04 EMin= 2.38037474D-03 Quartic linear search produced a step of -0.13002. Iteration 1 RMS(Cart)= 0.05171432 RMS(Int)= 0.00078040 Iteration 2 RMS(Cart)= 0.00112793 RMS(Int)= 0.00001615 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 0.00007 0.00135 -0.00281 -0.00145 2.05485 R2 2.05946 -0.00013 0.00143 -0.00348 -0.00205 2.05741 R3 2.05889 0.00010 0.00145 -0.00293 -0.00149 2.05740 R4 2.86758 0.00106 0.00303 -0.00357 -0.00054 2.86704 R5 2.88128 0.00354 0.00369 0.00261 0.00630 2.88758 R6 2.86237 0.00188 0.00306 -0.00127 0.00179 2.86417 R7 2.81083 -0.00012 0.00401 -0.00916 -0.00516 2.80567 R8 2.06500 -0.00013 0.00148 -0.00362 -0.00213 2.06286 R9 2.06369 -0.00023 0.00133 -0.00352 -0.00219 2.06150 R10 2.88288 0.00238 0.00344 -0.00038 0.00306 2.88595 R11 2.06449 -0.00005 0.00148 -0.00337 -0.00190 2.06260 R12 2.06371 -0.00009 0.00167 -0.00391 -0.00224 2.06147 R13 2.87804 0.00140 0.00294 -0.00231 0.00063 2.87866 R14 2.06142 -0.00005 0.00149 -0.00340 -0.00191 2.05951 R15 2.05838 -0.00039 0.00135 -0.00396 -0.00261 2.05577 R16 2.05997 -0.00004 0.00164 -0.00372 -0.00207 2.05790 R17 2.05950 -0.00003 0.00146 -0.00330 -0.00183 2.05766 R18 2.05744 -0.00032 0.00124 -0.00353 -0.00229 2.05515 R19 2.05824 0.00003 0.00145 -0.00312 -0.00167 2.05657 R20 2.45884 -0.00378 0.00445 -0.01505 -0.01060 2.44824 A1 1.89908 -0.00014 -0.00042 -0.00037 -0.00079 1.89829 A2 1.90020 -0.00019 -0.00061 0.00071 0.00010 1.90030 A3 1.93016 0.00003 0.00058 -0.00120 -0.00062 1.92955 A4 1.89488 -0.00024 -0.00054 0.00007 -0.00048 1.89440 A5 1.91144 0.00011 0.00052 -0.00074 -0.00022 1.91122 A6 1.92748 0.00041 0.00043 0.00153 0.00196 1.92944 A7 1.93759 -0.00010 0.00003 -0.00443 -0.00441 1.93318 A8 1.95552 -0.00036 -0.00063 -0.00627 -0.00691 1.94862 A9 1.87848 -0.00080 -0.00059 -0.00557 -0.00613 1.87236 A10 1.98847 -0.00002 0.00097 -0.00132 -0.00043 1.98804 A11 1.90654 0.00090 0.00035 0.01162 0.01195 1.91848 A12 1.78780 0.00041 -0.00020 0.00733 0.00708 1.79488 A13 1.85839 -0.00132 -0.00084 -0.00571 -0.00653 1.85186 A14 1.86909 -0.00089 0.00014 0.00140 0.00148 1.87057 A15 2.04977 0.00373 0.00268 0.01070 0.01337 2.06313 A16 1.86097 0.00036 -0.00085 -0.00381 -0.00466 1.85632 A17 1.89705 -0.00107 -0.00089 -0.00491 -0.00577 1.89128 A18 1.91926 -0.00104 -0.00057 0.00092 0.00029 1.91956 A19 1.91697 -0.00072 0.00025 0.00062 0.00084 1.91782 A20 1.86855 -0.00055 -0.00089 -0.00160 -0.00247 1.86608 A21 2.00662 0.00246 0.00209 0.00676 0.00884 2.01546 A22 1.84700 0.00019 -0.00081 -0.00320 -0.00401 1.84299 A23 1.91357 -0.00046 0.00024 0.00189 0.00210 1.91567 A24 1.90389 -0.00109 -0.00119 -0.00547 -0.00665 1.89725 A25 1.93509 0.00018 0.00048 0.00004 0.00052 1.93561 A26 1.95217 0.00057 0.00097 0.00080 0.00178 1.95395 A27 1.92736 0.00028 -0.00013 0.00178 0.00165 1.92901 A28 1.87265 -0.00038 -0.00023 -0.00147 -0.00169 1.87096 A29 1.88747 -0.00023 -0.00066 0.00042 -0.00025 1.88723 A30 1.88672 -0.00048 -0.00052 -0.00171 -0.00223 1.88450 A31 1.91084 0.00040 0.00062 0.00094 0.00156 1.91240 A32 1.94183 0.00038 0.00086 0.00023 0.00109 1.94292 A33 1.92826 0.00016 0.00025 0.00005 0.00030 1.92856 A34 1.89273 -0.00033 -0.00043 -0.00027 -0.00070 1.89203 A35 1.89471 -0.00031 -0.00068 -0.00039 -0.00107 1.89364 A36 1.89450 -0.00033 -0.00069 -0.00058 -0.00127 1.89323 A37 1.96555 0.00540 0.00197 0.01437 0.01635 1.98190 D1 0.92870 0.00026 0.00001 0.00117 0.00117 0.92987 D2 -3.10936 -0.00015 0.00082 -0.00938 -0.00856 -3.11792 D3 -1.15697 -0.00029 -0.00006 -0.00696 -0.00702 -1.16399 D4 -1.16406 0.00034 -0.00017 0.00284 0.00267 -1.16139 D5 1.08106 -0.00007 0.00065 -0.00771 -0.00706 1.07401 D6 3.03345 -0.00021 -0.00024 -0.00528 -0.00552 3.02793 D7 3.03322 0.00031 -0.00009 0.00228 0.00218 3.03540 D8 -1.00484 -0.00009 0.00073 -0.00827 -0.00754 -1.01238 D9 0.94755 -0.00024 -0.00016 -0.00585 -0.00601 0.94155 D10 0.86136 -0.00041 0.00235 -0.06097 -0.05861 0.80275 D11 -1.12435 0.00021 0.00364 -0.05460 -0.05094 -1.17529 D12 2.99100 -0.00035 0.00232 -0.06476 -0.06245 2.92854 D13 -1.36596 0.00019 0.00239 -0.04749 -0.04509 -1.41105 D14 2.93152 0.00080 0.00368 -0.04112 -0.03742 2.89410 D15 0.76368 0.00025 0.00236 -0.05128 -0.04893 0.71475 D16 2.93017 -0.00088 0.00186 -0.06322 -0.06137 2.86880 D17 0.94446 -0.00027 0.00315 -0.05685 -0.05371 0.89076 D18 -1.22338 -0.00083 0.00182 -0.06702 -0.06522 -1.28859 D19 -1.20325 -0.00012 0.00008 -0.00418 -0.00411 -1.20736 D20 2.98812 -0.00021 -0.00035 -0.00459 -0.00495 2.98317 D21 0.88254 -0.00015 -0.00022 -0.00404 -0.00426 0.87828 D22 1.01479 -0.00058 0.00038 -0.01681 -0.01642 0.99837 D23 -1.07702 -0.00067 -0.00004 -0.01722 -0.01726 -1.09428 D24 3.10059 -0.00062 0.00009 -0.01667 -0.01658 3.08401 D25 3.07143 0.00074 0.00114 0.00098 0.00213 3.07357 D26 0.97962 0.00065 0.00072 0.00057 0.00129 0.98091 D27 -1.12595 0.00070 0.00085 0.00112 0.00197 -1.12398 D28 1.07017 -0.00014 -0.00503 -0.04410 -0.04913 1.02105 D29 -1.03516 -0.00007 -0.00490 -0.04214 -0.04700 -1.08216 D30 3.13403 -0.00068 -0.00608 -0.05002 -0.05614 3.07788 D31 -1.04551 -0.00007 0.00420 -0.00942 -0.00522 -1.05073 D32 -3.04308 0.00037 0.00550 -0.00512 0.00039 -3.04269 D33 1.12222 0.00059 0.00633 -0.00131 0.00503 1.12725 D34 1.06409 -0.00006 0.00425 -0.01344 -0.00920 1.05489 D35 -0.93348 0.00038 0.00555 -0.00914 -0.00359 -0.93707 D36 -3.05136 0.00060 0.00638 -0.00533 0.00105 -3.05031 D37 3.09527 -0.00082 0.00242 -0.02031 -0.01790 3.07737 D38 1.09769 -0.00039 0.00372 -0.01601 -0.01229 1.08540 D39 -1.02019 -0.00017 0.00456 -0.01220 -0.00765 -1.02784 D40 0.94897 -0.00022 0.00030 -0.03091 -0.03062 0.91835 D41 -1.14048 -0.00024 -0.00040 -0.02962 -0.03002 -1.17050 D42 3.04070 -0.00020 -0.00030 -0.02921 -0.02952 3.01118 D43 3.11850 0.00029 0.00243 -0.02349 -0.02106 3.09745 D44 1.02905 0.00027 0.00174 -0.02220 -0.02045 1.00860 D45 -1.07296 0.00031 0.00183 -0.02179 -0.01995 -1.09291 D46 -1.14955 -0.00035 0.00094 -0.02934 -0.02840 -1.17795 D47 3.04418 -0.00037 0.00024 -0.02805 -0.02780 3.01638 D48 0.94217 -0.00033 0.00034 -0.02764 -0.02729 0.91488 Item Value Threshold Converged? Maximum Force 0.005403 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.265083 0.001800 NO RMS Displacement 0.051589 0.001200 NO Predicted change in Energy=-2.785897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.113373 0.357799 1.510632 2 6 0 -2.078476 -0.360065 0.694635 3 1 0 -2.242574 -1.357687 1.098572 4 1 0 -2.879587 -0.134698 -0.007334 5 6 0 -0.731159 -0.310567 -0.001138 6 6 0 0.405351 -0.477172 1.006582 7 1 0 0.121044 -1.313382 1.648110 8 1 0 0.406118 0.410336 1.640924 9 6 0 1.811919 -0.737640 0.471797 10 1 0 1.823022 -1.661694 -0.109002 11 1 0 2.450164 -0.926756 1.336034 12 6 0 2.421251 0.392894 -0.347423 13 1 0 2.379044 1.335182 0.198536 14 1 0 1.895803 0.542396 -1.288173 15 1 0 3.464568 0.179799 -0.575430 16 6 0 -0.666999 -1.279325 -1.165007 17 1 0 -0.665625 -2.301317 -0.789286 18 1 0 0.234050 -1.129241 -1.755198 19 1 0 -1.530344 -1.151641 -1.815165 20 8 0 -0.627021 1.012383 -0.666927 21 8 0 -0.736402 2.012686 0.149089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087381 0.000000 3 H 1.769006 1.088735 0.000000 4 H 1.770271 1.088729 1.767630 0.000000 5 C 2.154688 1.517173 2.142475 2.155624 0.000000 6 C 2.700966 2.506077 2.792002 3.454871 1.528042 7 H 2.793630 2.579887 2.427065 3.624028 2.109954 8 H 2.523405 2.768065 3.230421 3.716137 2.123550 9 C 4.205602 3.915021 4.149243 4.754297 2.621698 10 H 4.711346 4.190675 4.252026 4.945360 2.891543 11 H 4.744095 4.608807 4.718461 5.553219 3.505500 12 C 4.900655 4.679784 5.187167 5.337875 3.248455 13 H 4.781076 4.794733 5.424110 5.464077 3.524447 14 H 4.892942 4.532202 5.141306 4.990326 3.047119 15 H 5.957917 5.712255 6.143095 6.377300 4.263144 16 C 3.454160 2.509098 2.759051 2.746985 1.515652 17 H 3.802171 2.822523 2.634619 3.194890 2.142093 18 H 4.288046 3.455589 3.785480 3.706600 2.163003 19 H 3.698548 2.688148 3.006591 2.474446 2.153322 20 O 2.716521 2.417475 3.368120 2.612453 1.484694 21 O 2.547253 2.780059 3.811757 3.037922 2.328111 6 7 8 9 10 6 C 0.000000 7 H 1.091620 0.000000 8 H 1.090899 1.747147 0.000000 9 C 1.527177 2.138749 2.158931 0.000000 10 H 2.158103 2.470930 3.059929 1.091479 0.000000 11 H 2.119415 2.381526 2.461483 1.090884 1.738266 12 C 2.579573 3.490627 2.831005 1.523323 2.153149 13 H 2.798755 3.770241 2.613094 2.166308 3.063496 14 H 2.920080 3.900697 3.288801 2.177848 2.500751 15 H 3.506163 4.284025 3.784110 2.160932 2.510642 16 C 2.551310 2.921609 3.446706 3.019534 2.731585 17 H 2.774822 2.745135 3.795737 3.189615 2.658057 18 H 2.842880 3.410159 3.732767 2.757268 2.349106 19 H 3.487704 3.840249 4.258427 4.070910 3.796868 20 O 2.466820 3.365736 2.599233 3.210561 3.669426 21 O 2.870242 3.747667 2.469504 3.763293 4.485347 11 12 13 14 15 11 H 0.000000 12 C 2.139238 0.000000 13 H 2.532849 1.089844 0.000000 14 H 3.058135 1.087869 1.752808 0.000000 15 H 2.430469 1.088993 1.764170 1.760825 0.000000 16 C 4.012009 3.605835 4.239490 3.146711 4.421141 17 H 4.014292 4.121022 4.844578 3.859599 4.822879 18 H 3.808921 3.013731 3.806765 2.402895 3.679903 19 H 5.081837 4.489427 5.051989 3.858233 5.315902 20 O 4.152250 3.126950 3.144783 2.640355 4.176442 21 O 4.494815 3.583438 3.188646 3.340057 4.640318 16 17 18 19 20 16 C 0.000000 17 H 1.088869 0.000000 18 H 1.087539 1.765266 0.000000 19 H 1.088289 1.766896 1.765555 0.000000 20 O 2.345551 3.316184 2.551927 2.611023 0.000000 21 O 3.545279 4.415448 3.799973 3.808097 1.295551 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.146412 0.246367 -1.457234 2 6 0 2.055821 -0.478332 -0.651627 3 1 0 2.168425 -1.478735 -1.066185 4 1 0 2.856577 -0.308934 0.066303 5 6 0 0.701974 -0.358830 0.022635 6 6 0 -0.424913 -0.446160 -1.005670 7 1 0 -0.178859 -1.289507 -1.653634 8 1 0 -0.363147 0.447704 -1.627967 9 6 0 -1.853200 -0.630601 -0.497488 10 1 0 -1.928028 -1.559585 0.070593 11 1 0 -2.486505 -0.771314 -1.374502 12 6 0 -2.409578 0.523331 0.326767 13 1 0 -2.303239 1.468264 -0.205729 14 1 0 -1.892477 0.630140 1.277902 15 1 0 -3.467280 0.368764 0.534812 16 6 0 0.561615 -1.336594 1.172190 17 1 0 0.507150 -2.352002 0.782810 18 1 0 -0.339124 -1.141457 1.749538 19 1 0 1.419687 -1.267697 1.838026 20 8 0 0.663688 0.959555 0.704335 21 8 0 0.845074 1.961834 -0.096282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5799802 1.6347074 1.3524468 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 421.4197419714 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 421.4051011318 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.003401 0.000701 0.029241 Ang= 3.37 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) = -386.822837462 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000236907 0.000289903 0.000481095 2 6 -0.000635093 -0.000401925 0.000740851 3 1 -0.000283277 -0.000503039 0.000217980 4 1 -0.000464350 0.000217581 -0.000275867 5 6 -0.000439679 0.000691048 -0.000914851 6 6 0.000497283 -0.000298209 -0.000169698 7 1 -0.000011252 -0.000303773 0.000553370 8 1 -0.000065419 0.000683933 0.000512195 9 6 -0.000100006 0.000284829 0.000231774 10 1 -0.000078632 -0.000530469 -0.000366696 11 1 0.000397962 -0.000226926 0.000646864 12 6 -0.000550362 0.000102095 0.000524215 13 1 0.000083328 0.000598349 0.000302554 14 1 -0.000652987 0.000398296 -0.000963103 15 1 0.000531016 0.000012652 -0.000330900 16 6 0.000064331 0.000022314 -0.000212357 17 1 0.000032098 -0.000497187 0.000180622 18 1 0.000455000 -0.000112471 -0.000478803 19 1 -0.000447166 -0.000011829 -0.000414054 20 8 0.001327403 -0.000865670 -0.000880340 21 8 0.000576710 0.000450498 0.000615151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327403 RMS 0.000483153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209056 RMS 0.000596570 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-05 DEPred=-2.79D-04 R= 3.93D-02 Trust test= 3.93D-02 RLast= 2.10D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00283 0.00301 0.00370 0.00404 Eigenvalues --- 0.00504 0.03044 0.03236 0.03911 0.04647 Eigenvalues --- 0.04781 0.05397 0.05507 0.05563 0.05608 Eigenvalues --- 0.05733 0.05737 0.06040 0.07563 0.08796 Eigenvalues --- 0.09200 0.12509 0.12811 0.15915 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16088 0.16430 0.16870 0.21153 Eigenvalues --- 0.22496 0.25675 0.28229 0.28966 0.29501 Eigenvalues --- 0.29670 0.30356 0.33719 0.33818 0.33839 Eigenvalues --- 0.33934 0.34009 0.34044 0.34102 0.34162 Eigenvalues --- 0.34176 0.34224 0.34352 0.34372 0.34891 Eigenvalues --- 0.37054 0.51327 RFO step: Lambda=-1.71521473D-04 EMin= 2.46024540D-03 Quartic linear search produced a step of -0.50284. Iteration 1 RMS(Cart)= 0.05740635 RMS(Int)= 0.00096646 Iteration 2 RMS(Cart)= 0.00137055 RMS(Int)= 0.00000903 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05485 0.00056 0.00073 -0.00043 0.00031 2.05516 R2 2.05741 0.00058 0.00103 -0.00085 0.00018 2.05759 R3 2.05740 0.00056 0.00075 -0.00044 0.00031 2.05771 R4 2.86704 0.00199 0.00027 0.00244 0.00271 2.86975 R5 2.88758 0.00058 -0.00317 0.00571 0.00254 2.89012 R6 2.86417 0.00110 -0.00090 0.00295 0.00205 2.86621 R7 2.80567 -0.00012 0.00259 -0.00410 -0.00150 2.80416 R8 2.06286 0.00056 0.00107 -0.00093 0.00014 2.06300 R9 2.06150 0.00085 0.00110 -0.00061 0.00049 2.06199 R10 2.88595 -0.00046 -0.00154 0.00168 0.00014 2.88609 R11 2.06260 0.00064 0.00095 -0.00065 0.00031 2.06290 R12 2.06147 0.00078 0.00113 -0.00074 0.00039 2.06186 R13 2.87866 0.00084 -0.00032 0.00172 0.00140 2.88006 R14 2.05951 0.00067 0.00096 -0.00064 0.00032 2.05983 R15 2.05577 0.00120 0.00131 -0.00052 0.00079 2.05657 R16 2.05790 0.00058 0.00104 -0.00087 0.00017 2.05807 R17 2.05766 0.00053 0.00092 -0.00075 0.00017 2.05784 R18 2.05515 0.00062 0.00115 -0.00099 0.00016 2.05531 R19 2.05657 0.00060 0.00084 -0.00054 0.00030 2.05687 R20 2.44824 0.00069 0.00533 -0.00768 -0.00235 2.44589 A1 1.89829 -0.00020 0.00040 -0.00094 -0.00055 1.89775 A2 1.90030 -0.00020 -0.00005 -0.00059 -0.00065 1.89965 A3 1.92955 0.00029 0.00031 0.00032 0.00063 1.93018 A4 1.89440 -0.00012 0.00024 -0.00075 -0.00051 1.89389 A5 1.91122 0.00021 0.00011 0.00047 0.00058 1.91180 A6 1.92944 0.00001 -0.00099 0.00144 0.00045 1.92989 A7 1.93318 0.00002 0.00222 -0.00255 -0.00033 1.93285 A8 1.94862 -0.00046 0.00347 -0.00448 -0.00100 1.94761 A9 1.87236 0.00110 0.00308 -0.00054 0.00253 1.87488 A10 1.98804 0.00068 0.00022 0.00084 0.00110 1.98914 A11 1.91848 -0.00122 -0.00601 0.00315 -0.00285 1.91563 A12 1.79488 -0.00011 -0.00356 0.00420 0.00066 1.79554 A13 1.85186 0.00071 0.00328 -0.00089 0.00237 1.85423 A14 1.87057 0.00057 -0.00074 -0.00065 -0.00137 1.86919 A15 2.06313 -0.00188 -0.00672 0.00642 -0.00029 2.06284 A16 1.85632 -0.00034 0.00234 -0.00344 -0.00109 1.85523 A17 1.89128 0.00091 0.00290 0.00041 0.00330 1.89458 A18 1.91956 0.00016 -0.00015 -0.00277 -0.00289 1.91667 A19 1.91782 0.00054 -0.00042 0.00046 0.00005 1.91787 A20 1.86608 0.00073 0.00124 0.00001 0.00124 1.86732 A21 2.01546 -0.00221 -0.00445 0.00211 -0.00233 2.01313 A22 1.84299 -0.00033 0.00202 -0.00219 -0.00017 1.84281 A23 1.91567 0.00073 -0.00106 0.00219 0.00116 1.91682 A24 1.89725 0.00068 0.00334 -0.00311 0.00022 1.89747 A25 1.93561 0.00002 -0.00026 0.00035 0.00009 1.93570 A26 1.95395 0.00008 -0.00089 0.00155 0.00066 1.95460 A27 1.92901 0.00028 -0.00083 0.00216 0.00133 1.93034 A28 1.87096 -0.00013 0.00085 -0.00194 -0.00109 1.86987 A29 1.88723 -0.00014 0.00012 -0.00049 -0.00037 1.88686 A30 1.88450 -0.00014 0.00112 -0.00187 -0.00075 1.88375 A31 1.91240 -0.00009 -0.00078 0.00087 0.00008 1.91248 A32 1.94292 0.00035 -0.00055 0.00183 0.00129 1.94421 A33 1.92856 0.00009 -0.00015 0.00050 0.00035 1.92891 A34 1.89203 -0.00014 0.00035 -0.00096 -0.00061 1.89142 A35 1.89364 -0.00004 0.00054 -0.00110 -0.00056 1.89308 A36 1.89323 -0.00018 0.00064 -0.00126 -0.00062 1.89260 A37 1.98190 -0.00029 -0.00822 0.01206 0.00384 1.98573 D1 0.92987 -0.00046 -0.00059 -0.00512 -0.00570 0.92417 D2 -3.11792 0.00009 0.00430 -0.00959 -0.00529 -3.12320 D3 -1.16399 0.00034 0.00353 -0.00714 -0.00361 -1.16760 D4 -1.16139 -0.00052 -0.00134 -0.00444 -0.00578 -1.16718 D5 1.07401 0.00003 0.00355 -0.00892 -0.00537 1.06863 D6 3.02793 0.00028 0.00278 -0.00647 -0.00369 3.02424 D7 3.03540 -0.00051 -0.00110 -0.00471 -0.00580 3.02960 D8 -1.01238 0.00005 0.00379 -0.00918 -0.00539 -1.01777 D9 0.94155 0.00029 0.00302 -0.00673 -0.00371 0.93784 D10 0.80275 0.00006 0.02947 0.03541 0.06487 0.86762 D11 -1.17529 -0.00014 0.02561 0.04003 0.06563 -1.10966 D12 2.92854 0.00057 0.03140 0.03955 0.07096 2.99950 D13 -1.41105 0.00012 0.02267 0.04296 0.06562 -1.34542 D14 2.89410 -0.00008 0.01882 0.04758 0.06638 2.96048 D15 0.71475 0.00063 0.02460 0.04710 0.07171 0.78646 D16 2.86880 0.00065 0.03086 0.03514 0.06600 2.93480 D17 0.89076 0.00046 0.02701 0.03976 0.06677 0.95752 D18 -1.28859 0.00116 0.03279 0.03929 0.07209 -1.21650 D19 -1.20736 0.00028 0.00207 -0.00158 0.00049 -1.20687 D20 2.98317 0.00030 0.00249 -0.00212 0.00038 2.98355 D21 0.87828 0.00023 0.00214 -0.00208 0.00007 0.87835 D22 0.99837 0.00047 0.00826 -0.00816 0.00010 0.99847 D23 -1.09428 0.00049 0.00868 -0.00869 -0.00002 -1.09430 D24 3.08401 0.00042 0.00834 -0.00866 -0.00032 3.08369 D25 3.07357 -0.00073 -0.00107 -0.00128 -0.00236 3.07121 D26 0.98091 -0.00072 -0.00065 -0.00182 -0.00247 0.97844 D27 -1.12398 -0.00078 -0.00099 -0.00178 -0.00278 -1.12676 D28 1.02105 0.00052 0.02470 0.03017 0.05487 1.07592 D29 -1.08216 0.00054 0.02363 0.03177 0.05538 -1.02678 D30 3.07788 0.00041 0.02823 0.02687 0.05512 3.13300 D31 -1.05073 -0.00011 0.00262 0.00380 0.00642 -1.04431 D32 -3.04269 -0.00038 -0.00020 0.00614 0.00594 -3.03675 D33 1.12725 -0.00038 -0.00253 0.00877 0.00623 1.13348 D34 1.05489 0.00027 0.00462 0.00747 0.01210 1.06699 D35 -0.93707 -0.00001 0.00180 0.00981 0.01162 -0.92545 D36 -3.05031 0.00000 -0.00053 0.01244 0.01191 -3.03840 D37 3.07737 0.00046 0.00900 0.00208 0.01108 3.08845 D38 1.08540 0.00018 0.00618 0.00442 0.01060 1.09600 D39 -1.02784 0.00019 0.00385 0.00705 0.01089 -1.01694 D40 0.91835 0.00016 0.01540 -0.00297 0.01244 0.93079 D41 -1.17050 0.00026 0.01510 -0.00178 0.01332 -1.15718 D42 3.01118 0.00019 0.01484 -0.00194 0.01291 3.02409 D43 3.09745 -0.00020 0.01059 0.00109 0.01168 3.10912 D44 1.00860 -0.00010 0.01029 0.00228 0.01256 1.02116 D45 -1.09291 -0.00017 0.01003 0.00213 0.01215 -1.08076 D46 -1.17795 0.00019 0.01428 -0.00206 0.01222 -1.16573 D47 3.01638 0.00028 0.01398 -0.00087 0.01310 3.02949 D48 0.91488 0.00021 0.01372 -0.00103 0.01270 0.92757 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.256592 0.001800 NO RMS Displacement 0.057513 0.001200 NO Predicted change in Energy=-1.720074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.086731 0.397995 1.497836 2 6 0 -2.076678 -0.332670 0.692368 3 1 0 -2.268733 -1.318731 1.112314 4 1 0 -2.874840 -0.094086 -0.008845 5 6 0 -0.730843 -0.333591 -0.011121 6 6 0 0.406605 -0.510818 0.995770 7 1 0 0.136050 -1.368875 1.614102 8 1 0 0.390135 0.358768 1.654686 9 6 0 1.819614 -0.725965 0.457606 10 1 0 1.849180 -1.626677 -0.158449 11 1 0 2.459070 -0.936892 1.316143 12 6 0 2.409356 0.448120 -0.314730 13 1 0 2.358626 1.364927 0.272657 14 1 0 1.875638 0.633308 -1.244903 15 1 0 3.453854 0.260071 -0.559195 16 6 0 -0.700409 -1.327558 -1.156366 17 1 0 -0.725695 -2.341584 -0.760201 18 1 0 0.200801 -1.215762 -1.754902 19 1 0 -1.563651 -1.189115 -1.804724 20 8 0 -0.589955 0.971863 -0.702425 21 8 0 -0.600620 1.989560 0.097205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087543 0.000000 3 H 1.768869 1.088832 0.000000 4 H 1.770126 1.088891 1.767518 0.000000 5 C 2.156526 1.518609 2.144228 2.157334 0.000000 6 C 2.700876 2.508083 2.797094 3.456992 1.529387 7 H 2.841848 2.611413 2.457089 3.650274 2.112976 8 H 2.482137 2.736660 3.190258 3.692218 2.123880 9 C 4.195819 3.923122 4.182654 4.759700 2.622688 10 H 4.725883 4.220273 4.320518 4.968660 2.889688 11 H 4.741227 4.618137 4.747574 5.560261 3.507298 12 C 4.847959 4.663516 5.200262 5.320740 3.250246 13 H 4.711392 4.767590 5.414747 5.440324 3.536991 14 H 4.824765 4.506322 5.151964 4.962256 3.041521 15 H 5.911724 5.701276 6.167216 6.362443 4.261984 16 C 3.456040 2.510326 2.758011 2.750710 1.516734 17 H 3.802163 2.823269 2.633155 3.199157 2.143172 18 H 4.291540 3.457730 3.785515 3.710315 2.164938 19 H 3.701275 2.689269 3.003839 2.478606 2.154647 20 O 2.722281 2.420248 3.370221 2.614957 1.483900 21 O 2.589087 2.815266 3.841592 3.086244 2.329318 6 7 8 9 10 6 C 0.000000 7 H 1.091694 0.000000 8 H 1.091156 1.746699 0.000000 9 C 1.527254 2.141309 2.157095 0.000000 10 H 2.158329 2.478550 3.059128 1.091641 0.000000 11 H 2.120564 2.381556 2.464516 1.091091 1.738444 12 C 2.578368 3.491387 2.822027 1.524065 2.154763 13 H 2.802088 3.770012 2.607166 2.167157 3.065140 14 H 2.913365 3.899848 3.269512 2.179289 2.507711 15 H 3.506838 4.287716 3.781189 2.162612 2.509062 16 C 2.554258 2.894281 3.454707 3.052432 2.754218 17 H 2.777993 2.706674 3.790602 3.251443 2.739194 18 H 2.847015 3.373102 3.760356 2.784896 2.331237 19 H 3.490668 3.822259 4.263888 4.096234 3.814328 20 O 2.464820 3.372304 2.625345 3.167698 3.605232 21 O 2.841444 3.758023 2.463092 3.655338 4.375391 11 12 13 14 15 11 H 0.000000 12 C 2.140204 0.000000 13 H 2.529293 1.090015 0.000000 14 H 3.060209 1.088289 1.752579 0.000000 15 H 2.437049 1.089083 1.764146 1.760758 0.000000 16 C 4.030909 3.678590 4.318481 3.238650 4.487213 17 H 4.053035 4.220123 4.931334 3.981439 4.927235 18 H 3.822153 3.117741 3.927742 2.546416 3.766981 19 H 5.097618 4.548121 5.120830 3.932345 5.369063 20 O 4.124865 3.069280 3.130401 2.547165 4.108473 21 O 4.405863 3.406711 3.029535 3.126104 4.456540 16 17 18 19 20 16 C 0.000000 17 H 1.088960 0.000000 18 H 1.087623 1.765022 0.000000 19 H 1.088449 1.766744 1.765357 0.000000 20 O 2.346401 3.316729 2.553175 2.613995 0.000000 21 O 3.547488 4.416967 3.787699 3.827367 1.294307 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.099352 0.404169 -1.483506 2 6 0 2.086472 -0.328525 -0.679924 3 1 0 2.280788 -1.313417 -1.101568 4 1 0 2.881660 -0.091252 0.025102 5 6 0 0.737810 -0.331978 0.018124 6 6 0 -0.395463 -0.507317 -0.993792 7 1 0 -0.121921 -1.363662 -1.613182 8 1 0 -0.376837 0.363933 -1.650449 9 6 0 -1.810508 -0.724618 -0.461878 10 1 0 -1.842040 -1.626894 0.151786 11 1 0 -2.446373 -0.933748 -1.323516 12 6 0 -2.404039 0.447185 0.311019 13 1 0 -2.351468 1.365496 -0.273852 14 1 0 -1.874185 0.630335 1.243802 15 1 0 -3.449406 0.257929 0.550794 16 6 0 0.703330 -1.328841 1.160734 17 1 0 0.730799 -2.341852 0.762127 18 1 0 -0.200353 -1.219061 1.755907 19 1 0 1.563869 -1.191539 1.812917 20 8 0 0.593380 0.971652 0.712132 21 8 0 0.606684 1.991363 -0.084889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5691011 1.6635240 1.3637334 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 422.0554532441 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 422.0408146941 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 0.000356 -0.004877 -0.032581 Ang= 3.78 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) = -386.822967597 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000133347 0.000418143 0.000439328 2 6 -0.000085956 -0.000005732 0.000318634 3 1 -0.000202396 -0.000432074 0.000281768 4 1 -0.000317576 0.000113356 -0.000316130 5 6 0.000482288 0.000405161 0.000199984 6 6 -0.000092560 0.000199562 -0.000105563 7 1 -0.000296144 -0.000467723 0.000220502 8 1 0.000126699 0.000477093 0.000251428 9 6 -0.000223956 0.000107217 -0.000221925 10 1 -0.000036201 -0.000436304 -0.000473532 11 1 0.000249854 -0.000197467 0.000562514 12 6 -0.000284591 -0.000110599 -0.000071483 13 1 -0.000027314 0.000455419 0.000307966 14 1 -0.000366410 0.000013564 -0.000561898 15 1 0.000549631 -0.000146344 -0.000071782 16 6 0.000350445 0.000340405 0.000117282 17 1 0.000000490 -0.000380430 0.000268202 18 1 0.000634477 0.000115900 -0.000370447 19 1 -0.000370086 0.000062490 -0.000371793 20 8 0.000384929 -0.001603803 -0.002027506 21 8 -0.000342276 0.001072166 0.001624450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027506 RMS 0.000509223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848070 RMS 0.000388674 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.30D-04 DEPred=-1.72D-04 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 4.2426D-01 6.9197D-01 Trust test= 7.57D-01 RLast= 2.31D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00245 0.00290 0.00306 0.00371 0.00407 Eigenvalues --- 0.00697 0.03178 0.03236 0.03907 0.04694 Eigenvalues --- 0.04797 0.05396 0.05498 0.05554 0.05604 Eigenvalues --- 0.05731 0.05734 0.06108 0.07518 0.08779 Eigenvalues --- 0.09200 0.12571 0.12792 0.15841 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16061 0.16859 0.17235 0.22219 Eigenvalues --- 0.23525 0.26391 0.28158 0.28955 0.29171 Eigenvalues --- 0.29626 0.30289 0.33814 0.33831 0.33897 Eigenvalues --- 0.33983 0.34033 0.34087 0.34148 0.34177 Eigenvalues --- 0.34191 0.34232 0.34372 0.34380 0.35757 Eigenvalues --- 0.38845 0.53242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.95816407D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74345 0.25655 Iteration 1 RMS(Cart)= 0.01976803 RMS(Int)= 0.00012584 Iteration 2 RMS(Cart)= 0.00016978 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05516 0.00061 -0.00008 0.00148 0.00140 2.05656 R2 2.05759 0.00054 -0.00005 0.00143 0.00138 2.05898 R3 2.05771 0.00046 -0.00008 0.00131 0.00124 2.05894 R4 2.86975 0.00099 -0.00070 0.00356 0.00286 2.87262 R5 2.89012 -0.00039 -0.00065 0.00058 -0.00007 2.89005 R6 2.86621 0.00019 -0.00052 0.00172 0.00120 2.86741 R7 2.80416 -0.00028 0.00039 0.00060 0.00099 2.80515 R8 2.06300 0.00057 -0.00004 0.00148 0.00145 2.06445 R9 2.06199 0.00053 -0.00012 0.00154 0.00142 2.06341 R10 2.88609 0.00010 -0.00004 0.00072 0.00069 2.88678 R11 2.06290 0.00062 -0.00008 0.00160 0.00153 2.06443 R12 2.06186 0.00063 -0.00010 0.00174 0.00164 2.06350 R13 2.88006 0.00032 -0.00036 0.00177 0.00141 2.88148 R14 2.05983 0.00055 -0.00008 0.00151 0.00143 2.06126 R15 2.05657 0.00066 -0.00020 0.00190 0.00170 2.05827 R16 2.05807 0.00057 -0.00004 0.00153 0.00148 2.05955 R17 2.05784 0.00045 -0.00004 0.00129 0.00125 2.05908 R18 2.05531 0.00074 -0.00004 0.00168 0.00164 2.05695 R19 2.05687 0.00052 -0.00008 0.00142 0.00134 2.05821 R20 2.44589 0.00185 0.00060 0.00285 0.00345 2.44934 A1 1.89775 -0.00013 0.00014 -0.00042 -0.00028 1.89746 A2 1.89965 -0.00006 0.00017 -0.00080 -0.00063 1.89902 A3 1.93018 0.00014 -0.00016 0.00090 0.00074 1.93092 A4 1.89389 -0.00004 0.00013 -0.00042 -0.00029 1.89360 A5 1.91180 0.00020 -0.00015 0.00108 0.00093 1.91273 A6 1.92989 -0.00011 -0.00012 -0.00037 -0.00049 1.92940 A7 1.93285 0.00007 0.00008 0.00110 0.00119 1.93404 A8 1.94761 0.00054 0.00026 0.00224 0.00249 1.95011 A9 1.87488 -0.00016 -0.00065 0.00174 0.00110 1.87598 A10 1.98914 -0.00055 -0.00028 -0.00122 -0.00151 1.98763 A11 1.91563 0.00020 0.00073 -0.00246 -0.00173 1.91390 A12 1.79554 -0.00010 -0.00017 -0.00154 -0.00171 1.79383 A13 1.85423 0.00030 -0.00061 0.00138 0.00077 1.85501 A14 1.86919 0.00041 0.00035 0.00043 0.00078 1.86997 A15 2.06284 -0.00123 0.00008 -0.00403 -0.00395 2.05889 A16 1.85523 -0.00012 0.00028 0.00086 0.00114 1.85637 A17 1.89458 0.00032 -0.00085 0.00196 0.00111 1.89568 A18 1.91667 0.00040 0.00074 -0.00011 0.00063 1.91730 A19 1.91787 0.00011 -0.00001 -0.00046 -0.00048 1.91740 A20 1.86732 -0.00005 -0.00032 0.00087 0.00055 1.86787 A21 2.01313 -0.00022 0.00060 -0.00214 -0.00154 2.01159 A22 1.84281 0.00000 0.00004 0.00063 0.00067 1.84349 A23 1.91682 -0.00010 -0.00030 -0.00081 -0.00111 1.91572 A24 1.89747 0.00028 -0.00006 0.00225 0.00219 1.89966 A25 1.93570 0.00003 -0.00002 0.00022 0.00020 1.93590 A26 1.95460 -0.00013 -0.00017 -0.00008 -0.00025 1.95435 A27 1.93034 -0.00007 -0.00034 0.00007 -0.00027 1.93007 A28 1.86987 0.00007 0.00028 -0.00005 0.00023 1.87010 A29 1.88686 0.00003 0.00009 -0.00018 -0.00009 1.88677 A30 1.88375 0.00009 0.00019 0.00000 0.00019 1.88394 A31 1.91248 -0.00016 -0.00002 -0.00049 -0.00052 1.91197 A32 1.94421 -0.00008 -0.00033 0.00032 -0.00001 1.94419 A33 1.92891 0.00013 -0.00009 0.00064 0.00055 1.92946 A34 1.89142 0.00009 0.00016 -0.00020 -0.00004 1.89138 A35 1.89308 0.00005 0.00014 -0.00001 0.00014 1.89321 A36 1.89260 -0.00001 0.00016 -0.00028 -0.00012 1.89248 A37 1.98573 -0.00158 -0.00098 -0.00286 -0.00384 1.98189 D1 0.92417 0.00020 0.00146 -0.00047 0.00099 0.92515 D2 -3.12320 -0.00005 0.00136 0.00054 0.00190 -3.12131 D3 -1.16760 0.00002 0.00093 0.00080 0.00173 -1.16587 D4 -1.16718 0.00014 0.00148 -0.00120 0.00028 -1.16690 D5 1.06863 -0.00011 0.00138 -0.00019 0.00119 1.06983 D6 3.02424 -0.00004 0.00095 0.00007 0.00102 3.02526 D7 3.02960 0.00015 0.00149 -0.00113 0.00036 3.02996 D8 -1.01777 -0.00011 0.00138 -0.00012 0.00127 -1.01650 D9 0.93784 -0.00004 0.00095 0.00015 0.00110 0.93894 D10 0.86762 0.00011 -0.01664 -0.00105 -0.01769 0.84993 D11 -1.10966 -0.00008 -0.01684 -0.00286 -0.01969 -1.12935 D12 2.99950 -0.00006 -0.01820 -0.00008 -0.01828 2.98122 D13 -1.34542 -0.00024 -0.01684 -0.00402 -0.02086 -1.36628 D14 2.96048 -0.00043 -0.01703 -0.00583 -0.02286 2.93762 D15 0.78646 -0.00041 -0.01840 -0.00305 -0.02145 0.76501 D16 2.93480 0.00008 -0.01693 0.00024 -0.01669 2.91811 D17 0.95752 -0.00010 -0.01713 -0.00157 -0.01870 0.93883 D18 -1.21650 -0.00009 -0.01850 0.00121 -0.01729 -1.23379 D19 -1.20687 -0.00005 -0.00013 0.00043 0.00030 -1.20657 D20 2.98355 0.00000 -0.00010 0.00080 0.00070 2.98425 D21 0.87835 -0.00002 -0.00002 0.00051 0.00049 0.87884 D22 0.99847 0.00005 -0.00003 0.00282 0.00279 1.00126 D23 -1.09430 0.00010 0.00000 0.00319 0.00319 -1.09111 D24 3.08369 0.00009 0.00008 0.00289 0.00297 3.08666 D25 3.07121 -0.00005 0.00061 -0.00173 -0.00113 3.07008 D26 0.97844 0.00000 0.00063 -0.00137 -0.00073 0.97771 D27 -1.12676 -0.00002 0.00071 -0.00166 -0.00095 -1.12771 D28 1.07592 -0.00032 -0.01408 -0.00750 -0.02158 1.05434 D29 -1.02678 -0.00043 -0.01421 -0.00847 -0.02267 -1.04945 D30 3.13300 0.00017 -0.01414 -0.00496 -0.01911 3.11390 D31 -1.04431 0.00008 -0.00165 -0.00718 -0.00883 -1.05314 D32 -3.03675 0.00005 -0.00152 -0.00815 -0.00967 -3.04643 D33 1.13348 -0.00013 -0.00160 -0.01029 -0.01189 1.12160 D34 1.06699 -0.00013 -0.00310 -0.00659 -0.00969 1.05730 D35 -0.92545 -0.00016 -0.00298 -0.00755 -0.01054 -0.93599 D36 -3.03840 -0.00035 -0.00306 -0.00970 -0.01275 -3.05115 D37 3.08845 0.00012 -0.00284 -0.00452 -0.00736 3.08109 D38 1.09600 0.00010 -0.00272 -0.00549 -0.00821 1.08780 D39 -1.01694 -0.00009 -0.00280 -0.00763 -0.01042 -1.02737 D40 0.93079 0.00003 -0.00319 0.00335 0.00016 0.93095 D41 -1.15718 0.00001 -0.00342 0.00332 -0.00010 -1.15728 D42 3.02409 0.00003 -0.00331 0.00332 0.00001 3.02410 D43 3.10912 -0.00008 -0.00300 0.00042 -0.00257 3.10655 D44 1.02116 -0.00010 -0.00322 0.00039 -0.00283 1.01833 D45 -1.08076 -0.00007 -0.00312 0.00039 -0.00272 -1.08348 D46 -1.16573 0.00003 -0.00314 0.00198 -0.00115 -1.16688 D47 3.02949 0.00001 -0.00336 0.00195 -0.00141 3.02808 D48 0.92757 0.00003 -0.00326 0.00195 -0.00130 0.92627 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.066706 0.001800 NO RMS Displacement 0.019783 0.001200 NO Predicted change in Energy=-4.223957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098598 0.387551 1.502251 2 6 0 -2.079072 -0.338726 0.692001 3 1 0 -2.268141 -1.328922 1.105419 4 1 0 -2.875352 -0.100493 -0.012480 5 6 0 -0.728465 -0.326957 -0.005491 6 6 0 0.406246 -0.503873 1.004481 7 1 0 0.130422 -1.356872 1.628808 8 1 0 0.395431 0.371354 1.657263 9 6 0 1.817065 -0.730856 0.464404 10 1 0 1.841451 -1.641241 -0.138960 11 1 0 2.460131 -0.930464 1.324050 12 6 0 2.404014 0.430420 -0.330568 13 1 0 2.356520 1.357681 0.241892 14 1 0 1.865581 0.600109 -1.262033 15 1 0 3.448051 0.237423 -0.576646 16 6 0 -0.683239 -1.311677 -1.159044 17 1 0 -0.704251 -2.329484 -0.770586 18 1 0 0.222186 -1.188937 -1.750610 19 1 0 -1.543206 -1.174094 -1.813103 20 8 0 -0.590080 0.984250 -0.687472 21 8 0 -0.635919 1.996096 0.121251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088286 0.000000 3 H 1.769887 1.089563 0.000000 4 H 1.770859 1.089545 1.768457 0.000000 5 C 2.158951 1.520123 2.146777 2.158809 0.000000 6 C 2.704931 2.510324 2.800578 3.459163 1.529350 7 H 2.833295 2.606932 2.455162 3.647875 2.114083 8 H 2.498894 2.749384 3.207816 3.702526 2.124978 9 C 4.202425 3.922430 4.178216 4.758525 2.619859 10 H 4.725839 4.213970 4.305202 4.963681 2.889572 11 H 4.748781 4.621039 4.750065 5.562602 3.506999 12 C 4.861540 4.662113 5.194841 5.315520 3.239093 13 H 4.730510 4.770207 5.417656 5.437229 3.523682 14 H 4.837474 4.501105 5.139420 4.952643 3.027776 15 H 5.925340 5.700044 6.160976 6.357507 4.253002 16 C 3.460218 2.514230 2.764055 2.754439 1.517368 17 H 3.806872 2.827085 2.639369 3.202625 2.143845 18 H 4.295632 3.461935 3.791863 3.714909 2.166146 19 H 3.706584 2.694538 3.011191 2.483843 2.156132 20 O 2.725172 2.422872 3.373590 2.618158 1.484424 21 O 2.575657 2.803541 3.832555 3.070608 2.328348 6 7 8 9 10 6 C 0.000000 7 H 1.092461 0.000000 8 H 1.091908 1.748658 0.000000 9 C 1.527618 2.143011 2.158431 0.000000 10 H 2.158907 2.476588 3.060707 1.092449 0.000000 11 H 2.121921 2.387937 2.463482 1.091956 1.740220 12 C 2.578049 3.493248 2.826547 1.524812 2.155219 13 H 2.801873 3.774632 2.611893 2.168527 3.066574 14 H 2.912992 3.898399 3.276577 2.180460 2.507095 15 H 3.507429 4.290975 3.785073 2.163669 2.510401 16 C 2.553501 2.904515 3.453652 3.037180 2.742854 17 H 2.777935 2.720247 3.794506 3.230766 2.711683 18 H 2.844946 3.384832 3.752083 2.767629 2.328952 19 H 3.491180 3.831604 4.264993 4.083494 3.804850 20 O 2.463713 3.371221 2.616230 3.172185 3.620278 21 O 2.848868 3.755317 2.462277 3.683905 4.408548 11 12 13 14 15 11 H 0.000000 12 C 2.143108 0.000000 13 H 2.533261 1.090770 0.000000 14 H 3.063326 1.089189 1.754060 0.000000 15 H 2.439794 1.089869 1.765339 1.762245 0.000000 16 C 4.023911 3.640386 4.281148 3.187792 4.450445 17 H 4.044510 4.179952 4.897817 3.927859 4.885513 18 H 3.811659 3.065814 3.874366 2.477931 3.717378 19 H 5.091934 4.511422 5.083380 3.882178 5.332340 20 O 4.125062 3.065731 3.112172 2.551069 4.108106 21 O 4.426851 3.449156 3.062159 3.181156 4.500977 16 17 18 19 20 16 C 0.000000 17 H 1.089621 0.000000 18 H 1.088490 1.766234 0.000000 19 H 1.089158 1.767941 1.766560 0.000000 20 O 2.345707 3.316742 2.552015 2.614181 0.000000 21 O 3.547219 4.417091 3.792709 3.822957 1.296135 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.124560 0.359396 -1.468137 2 6 0 2.083178 -0.372758 -0.664020 3 1 0 2.258242 -1.363000 -1.083451 4 1 0 2.876323 -0.154888 0.050516 5 6 0 0.725812 -0.341448 0.019610 6 6 0 -0.401369 -0.489331 -1.003379 7 1 0 -0.134835 -1.342350 -1.631700 8 1 0 -0.367589 0.390662 -1.648928 9 6 0 -1.821697 -0.694368 -0.479696 10 1 0 -1.869177 -1.608872 0.116016 11 1 0 -2.459330 -0.875239 -1.347497 12 6 0 -2.395377 0.471288 0.318543 13 1 0 -2.324804 1.401993 -0.245893 14 1 0 -1.863654 0.623620 1.256839 15 1 0 -3.445309 0.295748 0.552301 16 6 0 0.650382 -1.334222 1.164650 17 1 0 0.656657 -2.349150 0.768224 18 1 0 -0.258748 -1.199382 1.747840 19 1 0 1.505869 -1.217765 1.828612 20 8 0 0.604541 0.966684 0.710695 21 8 0 0.677486 1.983848 -0.089318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5694359 1.6602636 1.3646388 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 421.9502541702 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 421.9355909700 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000711 0.002724 0.010150 Ang= -1.21 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) = -386.823008876 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016920 0.000031163 0.000012611 2 6 0.000072238 -0.000071068 0.000040746 3 1 0.000018572 -0.000044506 0.000000241 4 1 -0.000006248 0.000026348 -0.000061353 5 6 0.000003830 0.000397632 -0.000203762 6 6 0.000001975 0.000034396 0.000063602 7 1 -0.000029400 -0.000028564 0.000008013 8 1 -0.000008083 0.000068513 0.000018793 9 6 -0.000036551 -0.000004398 -0.000107162 10 1 -0.000001142 -0.000027948 -0.000050687 11 1 0.000019394 0.000004277 0.000025065 12 6 -0.000022978 -0.000038392 0.000067971 13 1 -0.000004606 0.000038503 0.000015431 14 1 -0.000035873 0.000004450 -0.000023281 15 1 0.000047632 -0.000025255 0.000003204 16 6 -0.000015241 0.000002489 0.000091249 17 1 0.000003062 -0.000032204 0.000043767 18 1 0.000027425 0.000030328 -0.000013034 19 1 -0.000039440 0.000013806 -0.000026710 20 8 -0.000007620 -0.000485608 -0.000171416 21 8 -0.000003868 0.000106039 0.000266713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485608 RMS 0.000099660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379942 RMS 0.000062473 Search for a local minimum. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.13D-05 DEPred=-4.22D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 7.1352D-01 2.2892D-01 Trust test= 9.77D-01 RLast= 7.63D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00258 0.00289 0.00306 0.00371 0.00406 Eigenvalues --- 0.00716 0.03192 0.03264 0.03907 0.04694 Eigenvalues --- 0.04792 0.05398 0.05501 0.05553 0.05601 Eigenvalues --- 0.05724 0.05734 0.06140 0.07526 0.08770 Eigenvalues --- 0.09159 0.12564 0.12760 0.15912 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.16080 0.16875 0.17383 0.22279 Eigenvalues --- 0.23666 0.26150 0.27787 0.28874 0.29009 Eigenvalues --- 0.29613 0.31038 0.33794 0.33831 0.33843 Eigenvalues --- 0.33908 0.33985 0.34036 0.34101 0.34166 Eigenvalues --- 0.34179 0.34226 0.34370 0.34383 0.35232 Eigenvalues --- 0.37440 0.53301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.04384064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00241 -0.00863 0.00622 Iteration 1 RMS(Cart)= 0.00291483 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05656 0.00003 0.00000 0.00014 0.00015 2.05671 R2 2.05898 0.00004 0.00000 0.00017 0.00017 2.05915 R3 2.05894 0.00005 0.00000 0.00021 0.00021 2.05915 R4 2.87262 -0.00009 -0.00001 -0.00016 -0.00017 2.87244 R5 2.89005 -0.00004 -0.00002 -0.00004 -0.00005 2.89000 R6 2.86741 -0.00008 -0.00001 -0.00016 -0.00017 2.86724 R7 2.80515 -0.00038 0.00001 -0.00108 -0.00107 2.80409 R8 2.06445 0.00003 0.00000 0.00017 0.00017 2.06462 R9 2.06341 0.00007 0.00000 0.00026 0.00026 2.06367 R10 2.88678 0.00000 0.00000 0.00007 0.00007 2.88685 R11 2.06443 0.00005 0.00000 0.00021 0.00022 2.06464 R12 2.06350 0.00003 0.00000 0.00017 0.00017 2.06367 R13 2.88148 -0.00005 -0.00001 -0.00008 -0.00009 2.88139 R14 2.06126 0.00004 0.00000 0.00019 0.00019 2.06145 R15 2.05827 0.00004 0.00000 0.00018 0.00018 2.05845 R16 2.05955 0.00005 0.00000 0.00021 0.00021 2.05977 R17 2.05908 0.00005 0.00000 0.00019 0.00020 2.05928 R18 2.05695 0.00003 0.00000 0.00016 0.00017 2.05711 R19 2.05821 0.00005 0.00000 0.00020 0.00020 2.05841 R20 2.44934 0.00025 0.00002 0.00055 0.00057 2.44991 A1 1.89746 0.00003 0.00000 0.00025 0.00025 1.89771 A2 1.89902 0.00003 0.00000 0.00008 0.00008 1.89910 A3 1.93092 -0.00001 0.00000 -0.00003 -0.00003 1.93088 A4 1.89360 0.00004 0.00000 0.00021 0.00021 1.89381 A5 1.91273 -0.00003 0.00000 -0.00010 -0.00010 1.91263 A6 1.92940 -0.00006 0.00000 -0.00039 -0.00039 1.92901 A7 1.93404 -0.00001 0.00000 -0.00032 -0.00031 1.93373 A8 1.95011 -0.00002 0.00001 -0.00026 -0.00025 1.94986 A9 1.87598 0.00002 -0.00001 0.00042 0.00040 1.87638 A10 1.98763 0.00000 -0.00001 -0.00019 -0.00020 1.98743 A11 1.91390 -0.00001 0.00001 0.00002 0.00003 1.91394 A12 1.79383 0.00002 -0.00001 0.00044 0.00043 1.79426 A13 1.85501 0.00000 -0.00001 -0.00034 -0.00035 1.85465 A14 1.86997 0.00003 0.00001 0.00027 0.00028 1.87026 A15 2.05889 -0.00010 -0.00001 -0.00057 -0.00057 2.05831 A16 1.85637 -0.00001 0.00001 0.00024 0.00025 1.85662 A17 1.89568 0.00004 -0.00002 0.00007 0.00006 1.89574 A18 1.91730 0.00004 0.00002 0.00037 0.00039 1.91769 A19 1.91740 0.00001 0.00000 0.00020 0.00020 1.91759 A20 1.86787 0.00001 -0.00001 -0.00009 -0.00009 1.86777 A21 2.01159 -0.00002 0.00001 -0.00014 -0.00013 2.01147 A22 1.84349 0.00001 0.00000 0.00017 0.00018 1.84366 A23 1.91572 0.00001 -0.00001 0.00012 0.00011 1.91583 A24 1.89966 -0.00001 0.00000 -0.00025 -0.00025 1.89941 A25 1.93590 0.00001 0.00000 0.00009 0.00009 1.93598 A26 1.95435 -0.00002 0.00000 -0.00008 -0.00009 1.95427 A27 1.93007 -0.00003 -0.00001 -0.00014 -0.00015 1.92992 A28 1.87010 0.00000 0.00001 -0.00005 -0.00004 1.87006 A29 1.88677 0.00001 0.00000 0.00004 0.00004 1.88681 A30 1.88394 0.00002 0.00001 0.00015 0.00016 1.88410 A31 1.91197 -0.00003 0.00000 -0.00020 -0.00020 1.91176 A32 1.94419 -0.00003 -0.00001 -0.00015 -0.00016 1.94403 A33 1.92946 0.00000 0.00000 0.00006 0.00005 1.92951 A34 1.89138 0.00003 0.00000 0.00014 0.00015 1.89153 A35 1.89321 0.00002 0.00000 0.00015 0.00015 1.89337 A36 1.89248 0.00001 0.00000 0.00002 0.00002 1.89251 A37 1.98189 -0.00034 -0.00003 -0.00138 -0.00141 1.98048 D1 0.92515 0.00001 0.00004 0.00001 0.00005 0.92520 D2 -3.12131 -0.00001 0.00004 -0.00071 -0.00067 -3.12198 D3 -1.16587 0.00002 0.00003 -0.00009 -0.00006 -1.16593 D4 -1.16690 0.00000 0.00004 -0.00021 -0.00018 -1.16707 D5 1.06983 -0.00002 0.00004 -0.00093 -0.00089 1.06893 D6 3.02526 0.00001 0.00003 -0.00031 -0.00028 3.02498 D7 3.02996 0.00000 0.00004 -0.00017 -0.00013 3.02983 D8 -1.01650 -0.00002 0.00004 -0.00088 -0.00085 -1.01735 D9 0.93894 0.00001 0.00003 -0.00026 -0.00024 0.93870 D10 0.84993 -0.00001 -0.00045 -0.00225 -0.00270 0.84723 D11 -1.12935 -0.00002 -0.00046 -0.00250 -0.00295 -1.13231 D12 2.98122 -0.00003 -0.00049 -0.00282 -0.00330 2.97792 D13 -1.36628 0.00002 -0.00046 -0.00148 -0.00194 -1.36822 D14 2.93762 0.00002 -0.00047 -0.00172 -0.00219 2.93543 D15 0.76501 0.00001 -0.00050 -0.00204 -0.00254 0.76247 D16 2.91811 0.00000 -0.00045 -0.00192 -0.00237 2.91574 D17 0.93883 -0.00001 -0.00046 -0.00217 -0.00263 0.93620 D18 -1.23379 -0.00002 -0.00049 -0.00248 -0.00297 -1.23676 D19 -1.20657 0.00001 0.00000 -0.00045 -0.00045 -1.20702 D20 2.98425 0.00002 0.00000 -0.00040 -0.00040 2.98385 D21 0.87884 0.00002 0.00000 -0.00036 -0.00036 0.87848 D22 1.00126 -0.00002 0.00001 -0.00126 -0.00126 1.00001 D23 -1.09111 -0.00002 0.00001 -0.00121 -0.00120 -1.09231 D24 3.08666 -0.00001 0.00001 -0.00117 -0.00116 3.08550 D25 3.07008 -0.00001 0.00001 -0.00106 -0.00105 3.06903 D26 0.97771 -0.00001 0.00001 -0.00101 -0.00099 0.97671 D27 -1.12771 -0.00001 0.00002 -0.00097 -0.00095 -1.12866 D28 1.05434 0.00001 -0.00039 0.00410 0.00371 1.05805 D29 -1.04945 0.00002 -0.00040 0.00422 0.00382 -1.04563 D30 3.11390 0.00001 -0.00039 0.00419 0.00380 3.11770 D31 -1.05314 0.00003 -0.00006 0.00612 0.00606 -1.04707 D32 -3.04643 0.00001 -0.00006 0.00587 0.00581 -3.04062 D33 1.12160 0.00004 -0.00007 0.00634 0.00627 1.12787 D34 1.05730 -0.00001 -0.00010 0.00533 0.00523 1.06253 D35 -0.93599 -0.00002 -0.00010 0.00507 0.00497 -0.93102 D36 -3.05115 0.00000 -0.00010 0.00554 0.00544 -3.04571 D37 3.08109 0.00003 -0.00009 0.00587 0.00578 3.08686 D38 1.08780 0.00001 -0.00009 0.00561 0.00552 1.09332 D39 -1.02737 0.00003 -0.00009 0.00608 0.00599 -1.02138 D40 0.93095 -0.00001 -0.00008 -0.00025 -0.00033 0.93062 D41 -1.15728 0.00000 -0.00008 -0.00019 -0.00028 -1.15756 D42 3.02410 -0.00001 -0.00008 -0.00024 -0.00032 3.02378 D43 3.10655 0.00000 -0.00008 0.00001 -0.00007 3.10649 D44 1.01833 0.00000 -0.00008 0.00007 -0.00002 1.01831 D45 -1.08348 0.00000 -0.00008 0.00002 -0.00006 -1.08354 D46 -1.16688 0.00000 -0.00008 0.00014 0.00006 -1.16682 D47 3.02808 0.00001 -0.00008 0.00020 0.00011 3.02819 D48 0.92627 0.00001 -0.00008 0.00015 0.00007 0.92634 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008759 0.001800 NO RMS Displacement 0.002916 0.001200 NO Predicted change in Energy=-1.310982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.099496 0.386931 1.502094 2 6 0 -2.079434 -0.339771 0.692134 3 1 0 -2.266911 -1.330211 1.105934 4 1 0 -2.876209 -0.102753 -0.012368 5 6 0 -0.729309 -0.326452 -0.006064 6 6 0 0.405859 -0.501381 1.003697 7 1 0 0.129653 -1.352830 1.630122 8 1 0 0.396195 0.375575 1.654403 9 6 0 1.815878 -0.731080 0.462577 10 1 0 1.837591 -1.639917 -0.143424 11 1 0 2.458605 -0.934744 1.321637 12 6 0 2.406005 0.430822 -0.329032 13 1 0 2.361155 1.356681 0.246098 14 1 0 1.867868 0.604686 -1.260012 15 1 0 3.449586 0.235464 -0.575679 16 6 0 -0.683390 -1.312381 -1.158439 17 1 0 -0.702086 -2.329787 -0.768520 18 1 0 0.221350 -1.188515 -1.750980 19 1 0 -1.544296 -1.177164 -1.811934 20 8 0 -0.592681 0.983926 -0.688767 21 8 0 -0.635156 1.995190 0.121350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088363 0.000000 3 H 1.770183 1.089656 0.000000 4 H 1.771064 1.089656 1.768755 0.000000 5 C 2.158904 1.520031 2.146693 2.158531 0.000000 6 C 2.704496 2.509954 2.800198 3.458794 1.529321 7 H 2.830595 2.605029 2.453325 3.646322 2.113853 8 H 2.500360 2.750713 3.209775 3.703451 2.125265 9 C 4.202463 3.921642 4.176366 4.757735 2.619414 10 H 4.724034 4.210893 4.301599 4.959834 2.886700 11 H 4.749282 4.619964 4.746939 5.561656 3.506510 12 C 4.863587 4.664306 5.195816 5.318529 3.241599 13 H 4.734485 4.774487 5.420120 5.443044 3.528100 14 H 4.839073 4.503784 5.141783 4.956143 3.030633 15 H 5.927258 5.701606 6.160966 6.359826 4.254806 16 C 3.459979 2.513867 2.763194 2.754112 1.517279 17 H 3.806442 2.826793 2.638448 3.202850 2.143696 18 H 4.295444 3.461614 3.791237 3.714366 2.166018 19 H 3.706403 2.694060 3.009909 2.483302 2.156173 20 O 2.725209 2.422704 3.373311 2.617802 1.483859 21 O 2.576284 2.804243 3.832796 3.072713 2.327041 6 7 8 9 10 6 C 0.000000 7 H 1.092550 0.000000 8 H 1.092046 1.749006 0.000000 9 C 1.527654 2.143150 2.158851 0.000000 10 H 2.159168 2.478898 3.061375 1.092563 0.000000 11 H 2.121947 2.386206 2.466011 1.092045 1.740498 12 C 2.577936 3.493061 2.824253 1.524765 2.155343 13 H 2.801702 3.773139 2.609015 2.168625 3.066830 14 H 2.912943 3.899505 3.272940 2.180433 2.507175 15 H 3.507370 4.290710 3.783662 2.163604 2.510464 16 C 2.553236 2.904952 3.453517 3.035118 2.737312 17 H 2.776934 2.720242 3.794175 3.226703 2.704926 18 H 2.845073 3.386334 3.751477 2.766153 2.323840 19 H 3.491069 3.831542 4.265208 4.082054 3.799372 20 O 2.463260 3.370376 2.615035 3.173010 3.617757 21 O 2.845192 3.751076 2.457049 3.681923 4.404383 11 12 13 14 15 11 H 0.000000 12 C 2.142953 0.000000 13 H 2.533162 1.090871 0.000000 14 H 3.063287 1.089286 1.754194 0.000000 15 H 2.439516 1.089982 1.765538 1.762518 0.000000 16 C 4.020637 3.642943 4.285542 3.192864 4.451620 17 H 4.037929 4.180232 4.899280 3.931585 4.884064 18 H 3.809289 3.068698 3.878802 2.483473 3.718946 19 H 5.089328 4.515473 5.090031 3.888762 5.335045 20 O 4.127150 3.070415 3.120587 2.554299 4.112530 21 O 4.426801 3.449457 3.066127 3.179119 4.501956 16 17 18 19 20 16 C 0.000000 17 H 1.089725 0.000000 18 H 1.088577 1.766483 0.000000 19 H 1.089265 1.768211 1.766734 0.000000 20 O 2.345601 3.316477 2.551556 2.614840 0.000000 21 O 3.546860 4.416082 3.791464 3.824651 1.296437 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.124799 0.361968 -1.467944 2 6 0 2.083540 -0.371382 -0.664807 3 1 0 2.257838 -1.361295 -1.085569 4 1 0 2.877007 -0.154725 0.049910 5 6 0 0.726683 -0.340332 0.019642 6 6 0 -0.400845 -0.486232 -1.003205 7 1 0 -0.133182 -1.336877 -1.634414 8 1 0 -0.368989 0.396122 -1.645857 9 6 0 -1.820231 -0.695708 -0.478619 10 1 0 -1.864229 -1.609328 0.118921 11 1 0 -2.457491 -0.880381 -1.346005 12 6 0 -2.397998 0.469427 0.317343 13 1 0 -2.330888 1.399385 -0.248939 14 1 0 -1.866578 0.625521 1.255304 15 1 0 -3.447361 0.290399 0.551539 16 6 0 0.651454 -1.335422 1.162565 17 1 0 0.656284 -2.349520 0.763713 18 1 0 -0.257067 -1.200796 1.746916 19 1 0 1.507777 -1.221231 1.826019 20 8 0 0.606064 0.966184 0.712682 21 8 0 0.674743 1.983646 -0.087821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5706954 1.6598304 1.3642947 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 421.9564195853 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 421.9417594357 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000515 -0.000027 -0.000383 Ang= -0.07 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) = -386.823009559 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007008 -0.000011196 -0.000010538 2 6 -0.000042911 -0.000007358 0.000003809 3 1 0.000009062 0.000029100 -0.000019314 4 1 0.000007228 0.000002338 0.000014682 5 6 0.000065495 0.000206742 -0.000149562 6 6 0.000043673 -0.000087824 0.000073889 7 1 0.000015139 0.000017978 -0.000018102 8 1 -0.000000868 -0.000044275 -0.000037544 9 6 0.000022894 -0.000009671 0.000051150 10 1 0.000007087 0.000037214 0.000029251 11 1 0.000000210 0.000002358 -0.000025750 12 6 -0.000024924 -0.000003789 -0.000010212 13 1 0.000002330 -0.000025952 -0.000004271 14 1 -0.000014931 -0.000005265 0.000004437 15 1 -0.000026296 0.000010704 -0.000004105 16 6 -0.000026262 -0.000045964 0.000005988 17 1 0.000000483 0.000023474 -0.000013715 18 1 -0.000032666 0.000009561 0.000003172 19 1 0.000013588 -0.000004243 0.000013458 20 8 0.000002815 -0.000199103 0.000106210 21 8 -0.000028151 0.000105170 -0.000012932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206742 RMS 0.000051840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179230 RMS 0.000033199 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.82D-07 DEPred=-1.31D-06 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 7.1352D-01 6.1012D-02 Trust test= 5.20D-01 RLast= 2.03D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00271 0.00301 0.00359 0.00393 0.00440 Eigenvalues --- 0.00736 0.03207 0.03372 0.03764 0.04684 Eigenvalues --- 0.04772 0.05399 0.05501 0.05553 0.05601 Eigenvalues --- 0.05724 0.05736 0.06159 0.07620 0.08748 Eigenvalues --- 0.09142 0.12560 0.12762 0.15866 0.15921 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16054 0.16060 0.16858 0.17490 0.22284 Eigenvalues --- 0.22951 0.26468 0.26910 0.28969 0.29475 Eigenvalues --- 0.29586 0.31060 0.33374 0.33816 0.33868 Eigenvalues --- 0.33904 0.34032 0.34087 0.34135 0.34165 Eigenvalues --- 0.34222 0.34296 0.34377 0.34459 0.35326 Eigenvalues --- 0.36561 0.51873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.76626465D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65924 0.37422 -0.02603 -0.00743 Iteration 1 RMS(Cart)= 0.00143063 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00002 0.00000 0.00001 0.00000 2.05671 R2 2.05915 -0.00004 -0.00001 -0.00002 -0.00003 2.05912 R3 2.05915 -0.00001 -0.00003 0.00005 0.00003 2.05918 R4 2.87244 0.00001 0.00017 -0.00017 0.00001 2.87245 R5 2.89000 0.00007 0.00004 0.00017 0.00021 2.89021 R6 2.86724 0.00001 0.00011 -0.00012 -0.00001 2.86723 R7 2.80409 -0.00013 0.00039 -0.00107 -0.00069 2.80340 R8 2.06462 -0.00003 -0.00001 -0.00001 -0.00002 2.06460 R9 2.06367 -0.00006 -0.00004 -0.00001 -0.00004 2.06362 R10 2.88685 -0.00005 0.00000 -0.00009 -0.00009 2.88676 R11 2.06464 -0.00005 -0.00002 -0.00002 -0.00004 2.06460 R12 2.06367 -0.00002 0.00000 0.00000 0.00000 2.06366 R13 2.88139 -0.00004 0.00009 -0.00018 -0.00010 2.88129 R14 2.06145 -0.00002 -0.00001 0.00001 0.00000 2.06145 R15 2.05845 0.00000 0.00000 0.00005 0.00005 2.05850 R16 2.05977 -0.00003 -0.00002 0.00002 0.00000 2.05976 R17 2.05928 -0.00003 -0.00002 0.00002 -0.00001 2.05927 R18 2.05711 -0.00003 0.00000 -0.00001 -0.00001 2.05710 R19 2.05841 -0.00002 -0.00002 0.00003 0.00001 2.05842 R20 2.44991 0.00007 -0.00010 0.00020 0.00010 2.45001 A1 1.89771 0.00001 -0.00010 0.00018 0.00008 1.89779 A2 1.89910 0.00000 -0.00005 0.00007 0.00002 1.89912 A3 1.93088 -0.00001 0.00004 -0.00008 -0.00004 1.93085 A4 1.89381 0.00000 -0.00008 0.00014 0.00006 1.89387 A5 1.91263 -0.00001 0.00007 -0.00012 -0.00005 1.91258 A6 1.92901 0.00001 0.00012 -0.00018 -0.00006 1.92895 A7 1.93373 0.00001 0.00014 -0.00024 -0.00009 1.93364 A8 1.94986 -0.00002 0.00016 -0.00046 -0.00030 1.94956 A9 1.87638 -0.00001 -0.00008 0.00012 0.00004 1.87642 A10 1.98743 0.00000 0.00003 -0.00010 -0.00007 1.98736 A11 1.91394 0.00002 -0.00009 0.00039 0.00030 1.91423 A12 1.79426 0.00000 -0.00020 0.00037 0.00017 1.79443 A13 1.85465 0.00004 0.00016 0.00006 0.00022 1.85488 A14 1.87026 0.00000 -0.00008 -0.00010 -0.00018 1.87008 A15 2.05831 -0.00005 0.00006 -0.00033 -0.00027 2.05804 A16 1.85662 0.00000 -0.00006 0.00016 0.00010 1.85672 A17 1.89574 0.00002 0.00004 0.00024 0.00028 1.89602 A18 1.91769 0.00001 -0.00013 0.00003 -0.00011 1.91758 A19 1.91759 0.00004 -0.00008 0.00011 0.00003 1.91763 A20 1.86777 0.00005 0.00006 0.00023 0.00029 1.86806 A21 2.01147 -0.00012 -0.00002 -0.00038 -0.00040 2.01106 A22 1.84366 -0.00002 -0.00004 0.00009 0.00006 1.84372 A23 1.91583 0.00002 -0.00007 -0.00001 -0.00008 1.91575 A24 1.89941 0.00004 0.00016 -0.00001 0.00015 1.89956 A25 1.93598 -0.00001 -0.00002 -0.00001 -0.00003 1.93595 A26 1.95427 -0.00002 0.00003 -0.00013 -0.00011 1.95416 A27 1.92992 0.00002 0.00005 0.00004 0.00009 1.93001 A28 1.87006 0.00001 0.00001 -0.00004 -0.00003 1.87004 A29 1.88681 0.00000 -0.00002 0.00004 0.00002 1.88684 A30 1.88410 0.00000 -0.00005 0.00011 0.00005 1.88415 A31 1.91176 0.00001 0.00005 -0.00006 0.00000 1.91176 A32 1.94403 0.00000 0.00006 -0.00010 -0.00004 1.94400 A33 1.92951 0.00000 0.00000 0.00000 0.00001 1.92952 A34 1.89153 0.00000 -0.00006 0.00013 0.00008 1.89161 A35 1.89337 0.00000 -0.00005 0.00008 0.00002 1.89339 A36 1.89251 -0.00001 -0.00002 -0.00005 -0.00007 1.89244 A37 1.98048 0.00018 0.00038 -0.00019 0.00019 1.98068 D1 0.92520 0.00001 -0.00003 -0.00034 -0.00037 0.92483 D2 -3.12198 0.00000 0.00025 -0.00103 -0.00078 -3.12276 D3 -1.16593 -0.00002 0.00005 -0.00076 -0.00070 -1.16664 D4 -1.16707 0.00001 0.00003 -0.00044 -0.00041 -1.16749 D5 1.06893 0.00000 0.00030 -0.00113 -0.00082 1.06811 D6 3.02498 -0.00002 0.00010 -0.00085 -0.00075 3.02423 D7 3.02983 0.00001 0.00001 -0.00042 -0.00041 3.02942 D8 -1.01735 0.00000 0.00029 -0.00111 -0.00082 -1.01817 D9 0.93870 -0.00002 0.00009 -0.00084 -0.00075 0.93795 D10 0.84723 0.00000 0.00081 0.00061 0.00142 0.84865 D11 -1.13231 -0.00001 0.00084 0.00045 0.00129 -1.13102 D12 2.97792 0.00002 0.00104 0.00074 0.00178 2.97970 D13 -1.36822 0.00002 0.00045 0.00152 0.00197 -1.36625 D14 2.93543 0.00001 0.00047 0.00136 0.00183 2.93726 D15 0.76247 0.00003 0.00068 0.00165 0.00233 0.76480 D16 2.91574 0.00000 0.00074 0.00086 0.00160 2.91734 D17 0.93620 -0.00001 0.00077 0.00070 0.00147 0.93767 D18 -1.23676 0.00002 0.00097 0.00099 0.00196 -1.23480 D19 -1.20702 -0.00001 0.00017 -0.00109 -0.00092 -1.20794 D20 2.98385 -0.00002 0.00016 -0.00116 -0.00099 2.98285 D21 0.87848 -0.00001 0.00014 -0.00103 -0.00089 0.87758 D22 1.00001 -0.00001 0.00052 -0.00188 -0.00136 0.99864 D23 -1.09231 -0.00002 0.00052 -0.00195 -0.00143 -1.09375 D24 3.08550 -0.00001 0.00049 -0.00183 -0.00133 3.08417 D25 3.06903 0.00001 0.00030 -0.00123 -0.00093 3.06810 D26 0.97671 0.00000 0.00030 -0.00130 -0.00100 0.97571 D27 -1.12866 0.00001 0.00027 -0.00117 -0.00090 -1.12956 D28 1.05805 -0.00001 -0.00158 -0.00275 -0.00433 1.05372 D29 -1.04563 -0.00003 -0.00165 -0.00276 -0.00441 -1.05004 D30 3.11770 -0.00004 -0.00152 -0.00304 -0.00457 3.11313 D31 -1.04707 -0.00002 -0.00231 0.00032 -0.00199 -1.04907 D32 -3.04062 -0.00004 -0.00226 0.00003 -0.00223 -3.04285 D33 1.12787 -0.00005 -0.00249 0.00011 -0.00238 1.12549 D34 1.06253 0.00001 -0.00202 0.00036 -0.00166 1.06087 D35 -0.93102 -0.00001 -0.00196 0.00007 -0.00190 -0.93291 D36 -3.04571 -0.00002 -0.00219 0.00015 -0.00204 -3.04776 D37 3.08686 0.00002 -0.00213 0.00069 -0.00144 3.08542 D38 1.09332 0.00000 -0.00208 0.00040 -0.00168 1.09164 D39 -1.02138 -0.00001 -0.00231 0.00048 -0.00183 -1.02320 D40 0.93062 0.00001 0.00021 0.00058 0.00079 0.93141 D41 -1.15756 0.00002 0.00019 0.00072 0.00092 -1.15664 D42 3.02378 0.00002 0.00020 0.00065 0.00086 3.02464 D43 3.10649 -0.00001 0.00002 0.00043 0.00046 3.10694 D44 1.01831 0.00000 0.00001 0.00058 0.00059 1.01890 D45 -1.08354 -0.00001 0.00002 0.00051 0.00053 -1.08301 D46 -1.16682 0.00000 0.00003 0.00054 0.00057 -1.16625 D47 3.02819 0.00001 0.00001 0.00069 0.00070 3.02889 D48 0.92634 0.00000 0.00003 0.00061 0.00064 0.92698 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004814 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-6.083889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098231 0.387685 1.502017 2 6 0 -2.078791 -0.338591 0.691656 3 1 0 -2.267498 -1.329066 1.104768 4 1 0 -2.875035 -0.100206 -0.013006 5 6 0 -0.728434 -0.326426 -0.006120 6 6 0 0.406235 -0.502731 1.004129 7 1 0 0.129841 -1.354940 1.629418 8 1 0 0.396187 0.373503 1.655762 9 6 0 1.816438 -0.731293 0.463133 10 1 0 1.839016 -1.640230 -0.142648 11 1 0 2.459607 -0.933973 1.322093 12 6 0 2.404822 0.431031 -0.329055 13 1 0 2.359513 1.356905 0.246014 14 1 0 1.865637 0.604254 -1.259579 15 1 0 3.448382 0.236699 -0.576590 16 6 0 -0.683366 -1.312652 -1.158267 17 1 0 -0.702152 -2.329950 -0.768083 18 1 0 0.221082 -1.189109 -1.751306 19 1 0 -1.544547 -1.177342 -1.811391 20 8 0 -0.590489 0.983462 -0.688706 21 8 0 -0.637443 1.995258 0.120587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088365 0.000000 3 H 1.770223 1.089639 0.000000 4 H 1.771089 1.089670 1.768790 0.000000 5 C 2.158883 1.520034 2.146644 2.158499 0.000000 6 C 2.704272 2.509967 2.800323 3.458804 1.529431 7 H 2.831479 2.605842 2.454213 3.647080 2.114109 8 H 2.499192 2.749925 3.208980 3.702712 2.125211 9 C 4.201907 3.921638 4.177028 4.757615 2.619253 10 H 4.724328 4.211833 4.303060 4.960923 2.887303 11 H 4.749005 4.620496 4.748563 5.562020 3.506689 12 C 4.861295 4.662290 5.194648 5.315918 3.239648 13 H 4.731639 4.771985 5.418591 5.439738 3.525987 14 H 4.835862 4.500531 5.139131 4.952189 3.027627 15 H 5.925228 5.699916 6.160347 6.357416 4.253038 16 C 3.459784 2.513607 2.762440 2.754099 1.517273 17 H 3.806301 2.826921 2.638115 3.203642 2.143686 18 H 4.295300 3.461338 3.790749 3.713939 2.165982 19 H 3.706015 2.693355 3.008265 2.482863 2.156177 20 O 2.725344 2.422450 3.372935 2.617261 1.483495 21 O 2.574207 2.801866 3.831034 3.068490 2.326919 6 7 8 9 10 6 C 0.000000 7 H 1.092538 0.000000 8 H 1.092022 1.749042 0.000000 9 C 1.527609 2.143307 2.158715 0.000000 10 H 2.159135 2.478485 3.061235 1.092542 0.000000 11 H 2.122123 2.387357 2.465468 1.092043 1.740517 12 C 2.577526 3.492971 2.824433 1.524715 2.155228 13 H 2.801477 3.773505 2.609428 2.168557 3.066723 14 H 2.911982 3.898426 3.272879 2.180331 2.507180 15 H 3.507148 4.290979 3.783914 2.163625 2.510224 16 C 2.553265 2.904183 3.453594 3.035776 2.738832 17 H 2.776326 2.718615 3.793419 3.227211 2.706366 18 H 2.845666 3.386018 3.752403 2.767398 2.325725 19 H 3.491103 3.830702 4.265292 4.082724 3.800982 20 O 2.463314 3.370563 2.615742 3.171816 3.617241 21 O 2.847781 3.753547 2.460740 3.684148 4.406690 11 12 13 14 15 11 H 0.000000 12 C 2.143019 0.000000 13 H 2.533000 1.090871 0.000000 14 H 3.063327 1.089312 1.754197 0.000000 15 H 2.439907 1.089980 1.765552 1.762571 0.000000 16 C 4.021675 3.642105 4.284583 3.190957 4.450863 17 H 4.039097 4.179599 4.898477 3.929970 4.883778 18 H 3.810757 3.068611 3.878706 2.482440 3.718649 19 H 5.090305 4.514609 5.088910 3.886893 5.334190 20 O 4.125889 3.066988 3.116997 2.549951 4.108857 21 O 4.428965 3.450269 3.066752 3.178861 4.502505 16 17 18 19 20 16 C 0.000000 17 H 1.089721 0.000000 18 H 1.088570 1.766524 0.000000 19 H 1.089271 1.768227 1.766691 0.000000 20 O 2.345475 3.316243 2.551046 2.615286 0.000000 21 O 3.546808 4.416033 3.792261 3.823711 1.296492 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.123633 0.360281 -1.468532 2 6 0 2.082564 -0.372185 -0.664576 3 1 0 2.257189 -1.362534 -1.084135 4 1 0 2.875848 -0.154412 0.050026 5 6 0 0.725624 -0.340800 0.019699 6 6 0 -0.401753 -0.487716 -1.003333 7 1 0 -0.134752 -1.339695 -1.633002 8 1 0 -0.368927 0.393540 -1.647401 9 6 0 -1.821363 -0.694605 -0.478460 10 1 0 -1.866851 -1.607946 0.119358 11 1 0 -2.459377 -0.878238 -1.345510 12 6 0 -2.396271 0.471820 0.317586 13 1 0 -2.328058 1.401420 -0.249151 14 1 0 -1.863490 0.627335 1.254902 15 1 0 -3.445701 0.294795 0.552990 16 6 0 0.650664 -1.335516 1.162957 17 1 0 0.654677 -2.349727 0.764393 18 1 0 -0.257347 -1.200163 1.747918 19 1 0 1.507496 -1.221572 1.825805 20 8 0 0.604892 0.965727 0.711918 21 8 0 0.678717 1.983138 -0.088280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5707063 1.6603365 1.3646187 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 421.9844890698 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 421.9698267039 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000052 0.000439 Ang= 0.06 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) = -386.823010033 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009515 -0.000026048 -0.000019068 2 6 -0.000044049 -0.000012701 0.000039848 3 1 0.000003379 0.000021083 -0.000013700 4 1 0.000012799 -0.000003321 0.000023872 5 6 -0.000040608 0.000087848 -0.000053875 6 6 0.000025173 -0.000012552 0.000013289 7 1 0.000004072 0.000020429 -0.000019387 8 1 0.000004484 -0.000020450 -0.000011508 9 6 0.000011422 -0.000012199 0.000027695 10 1 -0.000001578 0.000019941 0.000020456 11 1 -0.000009520 -0.000000532 -0.000021607 12 6 0.000012978 0.000010679 -0.000036362 13 1 0.000004714 -0.000020246 -0.000009015 14 1 0.000025150 -0.000008552 0.000026836 15 1 -0.000022567 0.000009898 0.000002491 16 6 0.000002508 -0.000040854 -0.000017833 17 1 0.000005253 0.000024764 -0.000016299 18 1 -0.000016294 -0.000004117 -0.000000380 19 1 0.000018889 -0.000003500 0.000016197 20 8 -0.000011488 -0.000087942 0.000048725 21 8 0.000024799 0.000058374 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087942 RMS 0.000026869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099021 RMS 0.000019734 Search for a local minimum. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.74D-07 DEPred=-6.08D-07 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.19D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00292 0.00299 0.00335 0.00386 0.00504 Eigenvalues --- 0.00819 0.03127 0.03231 0.03693 0.04686 Eigenvalues --- 0.04853 0.05408 0.05509 0.05546 0.05608 Eigenvalues --- 0.05723 0.05736 0.06156 0.07942 0.08779 Eigenvalues --- 0.09130 0.12552 0.12763 0.15769 0.15940 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16039 Eigenvalues --- 0.16056 0.16200 0.16875 0.17534 0.20918 Eigenvalues --- 0.22317 0.26743 0.27180 0.28985 0.29581 Eigenvalues --- 0.29655 0.31148 0.33797 0.33822 0.33897 Eigenvalues --- 0.33989 0.34035 0.34114 0.34161 0.34184 Eigenvalues --- 0.34222 0.34340 0.34415 0.34505 0.36256 Eigenvalues --- 0.38384 0.51155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.20915745D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79308 0.14416 0.06585 -0.00129 -0.00180 Iteration 1 RMS(Cart)= 0.00123071 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00003 -0.00001 -0.00004 -0.00005 2.05666 R2 2.05912 -0.00002 0.00000 -0.00005 -0.00005 2.05907 R3 2.05918 -0.00002 -0.00001 -0.00001 -0.00002 2.05916 R4 2.87245 0.00005 0.00002 0.00014 0.00017 2.87261 R5 2.89021 0.00004 -0.00004 0.00024 0.00020 2.89041 R6 2.86723 0.00003 0.00002 0.00008 0.00010 2.86733 R7 2.80340 -0.00005 0.00021 -0.00068 -0.00047 2.80293 R8 2.06460 -0.00003 0.00000 -0.00005 -0.00005 2.06455 R9 2.06362 -0.00002 0.00000 -0.00004 -0.00004 2.06358 R10 2.88676 0.00001 0.00002 0.00000 0.00002 2.88678 R11 2.06460 -0.00003 0.00000 -0.00005 -0.00005 2.06455 R12 2.06366 -0.00002 0.00000 -0.00002 -0.00003 2.06364 R13 2.88129 0.00001 0.00003 -0.00002 0.00001 2.88130 R14 2.06145 -0.00002 -0.00001 -0.00002 -0.00002 2.06143 R15 2.05850 -0.00004 -0.00001 -0.00002 -0.00004 2.05846 R16 2.05976 -0.00002 -0.00001 -0.00002 -0.00003 2.05973 R17 2.05927 -0.00003 -0.00001 -0.00004 -0.00005 2.05923 R18 2.05710 -0.00001 0.00000 0.00000 -0.00001 2.05709 R19 2.05842 -0.00003 -0.00001 -0.00002 -0.00003 2.05839 R20 2.45001 0.00004 -0.00005 0.00017 0.00012 2.45013 A1 1.89779 0.00000 -0.00003 0.00006 0.00002 1.89781 A2 1.89912 -0.00001 -0.00001 -0.00002 -0.00003 1.89909 A3 1.93085 0.00002 0.00001 0.00009 0.00010 1.93095 A4 1.89387 0.00000 -0.00003 0.00001 -0.00002 1.89385 A5 1.91258 -0.00001 0.00002 -0.00008 -0.00006 1.91252 A6 1.92895 0.00001 0.00004 -0.00005 -0.00001 1.92894 A7 1.93364 0.00000 0.00004 -0.00012 -0.00008 1.93356 A8 1.94956 -0.00001 0.00008 -0.00024 -0.00016 1.94940 A9 1.87642 0.00002 -0.00003 0.00030 0.00027 1.87670 A10 1.98736 0.00000 0.00002 -0.00019 -0.00017 1.98719 A11 1.91423 -0.00001 -0.00007 0.00016 0.00009 1.91432 A12 1.79443 0.00000 -0.00007 0.00015 0.00009 1.79452 A13 1.85488 -0.00002 -0.00002 -0.00004 -0.00006 1.85482 A14 1.87008 -0.00002 0.00002 -0.00006 -0.00005 1.87003 A15 2.05804 0.00007 0.00008 0.00002 0.00010 2.05814 A16 1.85672 0.00001 -0.00003 0.00005 0.00001 1.85673 A17 1.89602 -0.00002 -0.00005 0.00006 0.00001 1.89603 A18 1.91758 -0.00002 -0.00001 -0.00002 -0.00002 1.91756 A19 1.91763 -0.00001 -0.00002 -0.00001 -0.00003 1.91760 A20 1.86806 -0.00001 -0.00005 0.00014 0.00009 1.86815 A21 2.01106 0.00004 0.00008 -0.00009 -0.00001 2.01106 A22 1.84372 0.00000 -0.00002 -0.00001 -0.00004 1.84368 A23 1.91575 -0.00001 0.00001 -0.00006 -0.00005 1.91570 A24 1.89956 -0.00001 -0.00001 0.00004 0.00003 1.89960 A25 1.93595 0.00000 0.00000 -0.00002 -0.00002 1.93593 A26 1.95416 0.00000 0.00003 -0.00004 -0.00001 1.95415 A27 1.93001 0.00001 -0.00001 0.00007 0.00006 1.93007 A28 1.87004 0.00000 0.00001 0.00001 0.00001 1.87005 A29 1.88684 0.00000 -0.00001 -0.00002 -0.00003 1.88681 A30 1.88415 -0.00001 -0.00002 0.00001 -0.00001 1.88414 A31 1.91176 0.00001 0.00001 0.00001 0.00002 1.91178 A32 1.94400 0.00001 0.00002 0.00000 0.00002 1.94402 A33 1.92952 0.00000 0.00000 0.00001 0.00001 1.92953 A34 1.89161 -0.00001 -0.00003 0.00003 0.00000 1.89161 A35 1.89339 0.00000 -0.00002 0.00003 0.00001 1.89340 A36 1.89244 -0.00001 0.00001 -0.00008 -0.00007 1.89238 A37 1.98068 0.00010 0.00004 0.00025 0.00030 1.98097 D1 0.92483 0.00000 0.00007 -0.00050 -0.00044 0.92439 D2 -3.12276 -0.00001 0.00020 -0.00105 -0.00085 -3.12360 D3 -1.16664 0.00000 0.00015 -0.00082 -0.00067 -1.16730 D4 -1.16749 0.00000 0.00009 -0.00058 -0.00049 -1.16798 D5 1.06811 -0.00001 0.00022 -0.00112 -0.00090 1.06721 D6 3.02423 0.00000 0.00017 -0.00089 -0.00072 3.02351 D7 3.02942 0.00000 0.00008 -0.00051 -0.00042 3.02900 D8 -1.01817 0.00000 0.00022 -0.00105 -0.00083 -1.01900 D9 0.93795 0.00000 0.00017 -0.00082 -0.00065 0.93730 D10 0.84865 -0.00002 -0.00006 -0.00110 -0.00117 0.84748 D11 -1.13102 -0.00001 -0.00002 -0.00111 -0.00114 -1.13216 D12 2.97970 -0.00002 -0.00009 -0.00104 -0.00114 2.97857 D13 -1.36625 -0.00001 -0.00023 -0.00052 -0.00076 -1.36701 D14 2.93726 0.00000 -0.00019 -0.00053 -0.00072 2.93654 D15 0.76480 -0.00001 -0.00026 -0.00046 -0.00072 0.76408 D16 2.91734 0.00000 -0.00012 -0.00071 -0.00082 2.91651 D17 0.93767 0.00001 -0.00008 -0.00072 -0.00079 0.93687 D18 -1.23480 0.00000 -0.00014 -0.00065 -0.00079 -1.23559 D19 -1.20794 0.00001 0.00022 -0.00091 -0.00069 -1.20863 D20 2.98285 0.00001 0.00023 -0.00095 -0.00071 2.98214 D21 0.87758 0.00001 0.00021 -0.00086 -0.00065 0.87693 D22 0.99864 0.00000 0.00037 -0.00143 -0.00106 0.99758 D23 -1.09375 0.00000 0.00038 -0.00147 -0.00109 -1.09484 D24 3.08417 0.00000 0.00036 -0.00139 -0.00103 3.08314 D25 3.06810 -0.00001 0.00025 -0.00123 -0.00098 3.06712 D26 0.97571 -0.00001 0.00026 -0.00128 -0.00101 0.97470 D27 -1.12956 -0.00001 0.00024 -0.00119 -0.00095 -1.13051 D28 1.05372 0.00002 0.00069 0.00152 0.00222 1.05594 D29 -1.05004 0.00001 0.00070 0.00140 0.00210 -1.04794 D30 3.11313 0.00002 0.00075 0.00145 0.00220 3.11533 D31 -1.04907 0.00000 0.00002 -0.00117 -0.00115 -1.05022 D32 -3.04285 0.00001 0.00008 -0.00122 -0.00114 -3.04399 D33 1.12549 0.00000 0.00007 -0.00132 -0.00124 1.12425 D34 1.06087 0.00000 0.00001 -0.00116 -0.00115 1.05972 D35 -0.93291 0.00001 0.00007 -0.00121 -0.00114 -0.93405 D36 -3.04776 0.00000 0.00006 -0.00131 -0.00124 -3.04900 D37 3.08542 -0.00001 -0.00007 -0.00108 -0.00114 3.08428 D38 1.09164 0.00000 -0.00001 -0.00113 -0.00113 1.09051 D39 -1.02320 -0.00001 -0.00001 -0.00123 -0.00124 -1.02444 D40 0.93141 0.00000 -0.00012 0.00009 -0.00003 0.93137 D41 -1.15664 0.00000 -0.00015 0.00012 -0.00003 -1.15667 D42 3.02464 0.00000 -0.00013 0.00009 -0.00004 3.02459 D43 3.10694 0.00000 -0.00008 -0.00004 -0.00012 3.10683 D44 1.01890 0.00000 -0.00011 0.00000 -0.00011 1.01879 D45 -1.08301 0.00000 -0.00009 -0.00003 -0.00012 -1.08314 D46 -1.16625 0.00000 -0.00010 -0.00006 -0.00017 -1.16642 D47 3.02889 -0.00001 -0.00013 -0.00003 -0.00016 3.02873 D48 0.92698 -0.00001 -0.00012 -0.00006 -0.00018 0.92680 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004319 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-1.556371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098971 0.386164 1.502735 2 6 0 -2.079080 -0.339184 0.691588 3 1 0 -2.267507 -1.330175 1.103524 4 1 0 -2.875274 -0.100300 -0.012945 5 6 0 -0.728541 -0.325844 -0.006005 6 6 0 0.406057 -0.502288 1.004463 7 1 0 0.129324 -1.354297 1.629828 8 1 0 0.396117 0.374050 1.655923 9 6 0 1.816319 -0.731292 0.463788 10 1 0 1.839030 -1.640952 -0.140852 11 1 0 2.459560 -0.932830 1.322947 12 6 0 2.404486 0.430108 -0.329923 13 1 0 2.358947 1.356714 0.243925 14 1 0 1.865298 0.601969 -1.260673 15 1 0 3.448088 0.235734 -0.577177 16 6 0 -0.682819 -1.311755 -1.158464 17 1 0 -0.700307 -2.329161 -0.768567 18 1 0 0.221232 -1.187044 -1.751857 19 1 0 -1.544376 -1.177231 -1.811228 20 8 0 -0.590952 0.984131 -0.687951 21 8 0 -0.635857 1.995775 0.121748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088340 0.000000 3 H 1.770196 1.089615 0.000000 4 H 1.771039 1.089659 1.768749 0.000000 5 C 2.159012 1.520122 2.146661 2.158560 0.000000 6 C 2.704217 2.510059 2.800563 3.458879 1.529540 7 H 2.830310 2.605340 2.454053 3.646754 2.114143 8 H 2.499816 2.750499 3.210051 3.702989 2.125256 9 C 4.202097 3.921706 4.176788 4.757780 2.619429 10 H 4.724238 4.211785 4.302174 4.961313 2.887925 11 H 4.748924 4.620636 4.748810 5.562208 3.506926 12 C 4.862273 4.662366 5.194313 5.315795 3.239174 13 H 4.732822 4.772060 5.418705 5.439296 3.525060 14 H 4.837192 4.500578 5.138355 4.952073 3.027049 15 H 5.926089 5.699989 6.159940 6.357372 4.252744 16 C 3.459826 2.513589 2.761913 2.754395 1.517324 17 H 3.806319 2.827203 2.637956 3.204569 2.143729 18 H 4.295427 3.461318 3.790450 3.713916 2.166041 19 H 3.705958 2.693013 3.007006 2.482919 2.156217 20 O 2.725948 2.422563 3.372867 2.617203 1.483245 21 O 2.576563 2.803506 3.832508 3.070287 2.326979 6 7 8 9 10 6 C 0.000000 7 H 1.092512 0.000000 8 H 1.092002 1.749012 0.000000 9 C 1.527617 2.143301 2.158690 0.000000 10 H 2.159100 2.478018 3.061148 1.092513 0.000000 11 H 2.122186 2.387847 2.465077 1.092030 1.740460 12 C 2.577532 3.493006 2.824938 1.524719 2.155175 13 H 2.801444 3.773795 2.609994 2.168538 3.066654 14 H 2.911978 3.898151 3.273679 2.180310 2.507067 15 H 3.507167 4.291068 3.784230 2.163658 2.510258 16 C 2.553261 2.904472 3.453523 3.035512 2.739275 17 H 2.775814 2.718630 3.793105 3.225723 2.704790 18 H 2.846112 3.387066 3.752408 2.767869 2.327797 19 H 3.491110 3.830599 4.265340 4.082748 3.801661 20 O 2.463277 3.370333 2.615387 3.172402 3.618727 21 O 2.846945 3.752705 2.459403 3.683349 4.406791 11 12 13 14 15 11 H 0.000000 12 C 2.143038 0.000000 13 H 2.533066 1.090859 0.000000 14 H 3.063307 1.089292 1.754179 0.000000 15 H 2.439918 1.089964 1.765512 1.762532 0.000000 16 C 4.021881 3.640333 4.282495 3.188367 4.449383 17 H 4.038432 4.176807 4.895902 3.926324 4.881034 18 H 3.811713 3.066542 3.876039 2.478867 3.717092 19 H 5.090608 4.513459 5.087284 3.885169 5.333296 20 O 4.126023 3.067210 3.115945 2.550926 4.109283 21 O 4.427326 3.449494 3.064666 3.179553 4.501649 16 17 18 19 20 16 C 0.000000 17 H 1.089697 0.000000 18 H 1.088566 1.766501 0.000000 19 H 1.089256 1.768202 1.766633 0.000000 20 O 2.345403 3.316076 2.550596 2.615770 0.000000 21 O 3.546957 4.416094 3.791482 3.824888 1.296554 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.124761 0.358741 -1.468539 2 6 0 2.083031 -0.372958 -0.663953 3 1 0 2.257371 -1.363754 -1.082509 4 1 0 2.876143 -0.154888 0.050734 5 6 0 0.725794 -0.340438 0.019875 6 6 0 -0.401311 -0.487202 -1.003642 7 1 0 -0.133898 -1.338877 -1.633500 8 1 0 -0.368399 0.394288 -1.647349 9 6 0 -1.821109 -0.694535 -0.479429 10 1 0 -1.866919 -1.608706 0.117043 11 1 0 -2.459005 -0.876799 -1.346839 12 6 0 -2.395915 0.470827 0.318254 13 1 0 -2.327287 1.401255 -0.247048 14 1 0 -1.863341 0.624747 1.255927 15 1 0 -3.445445 0.293789 0.553124 16 6 0 0.649875 -1.335058 1.163220 17 1 0 0.652597 -2.349273 0.764722 18 1 0 -0.257832 -1.198602 1.748390 19 1 0 1.506943 -1.222100 1.825906 20 8 0 0.605374 0.966043 0.711700 21 8 0 0.677391 1.983502 -0.088701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5704703 1.6604655 1.3648074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 421.9873549731 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 421.9726896268 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000076 -0.000034 Ang= -0.01 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) = -386.823010087 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001430 -0.000006730 -0.000001072 2 6 -0.000007817 0.000021440 -0.000001347 3 1 0.000001378 0.000011191 -0.000003469 4 1 0.000009296 -0.000002198 0.000015325 5 6 0.000006750 -0.000013921 0.000029527 6 6 0.000001552 -0.000004332 0.000003499 7 1 0.000008217 0.000008333 -0.000008018 8 1 -0.000000079 -0.000015034 -0.000007834 9 6 -0.000004752 -0.000001748 -0.000000910 10 1 -0.000004097 0.000003859 0.000003253 11 1 -0.000012936 0.000001394 -0.000009830 12 6 0.000013393 0.000013890 -0.000009287 13 1 0.000003075 -0.000012351 -0.000008558 14 1 0.000019042 0.000000820 0.000015890 15 1 -0.000014146 0.000002001 -0.000000512 16 6 -0.000004207 -0.000013853 -0.000022824 17 1 -0.000001235 0.000014583 -0.000008427 18 1 -0.000007719 -0.000006150 0.000009210 19 1 0.000008211 -0.000003010 0.000007470 20 8 -0.000003810 0.000012626 0.000005554 21 8 -0.000008688 -0.000010812 -0.000007641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029527 RMS 0.000010003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038036 RMS 0.000009150 Search for a local minimum. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.48D-08 DEPred=-1.56D-07 R= 3.52D-01 Trust test= 3.52D-01 RLast= 6.84D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00290 0.00307 0.00374 0.00411 0.00624 Eigenvalues --- 0.00837 0.03218 0.03279 0.03665 0.04690 Eigenvalues --- 0.04846 0.05411 0.05509 0.05573 0.05608 Eigenvalues --- 0.05719 0.05736 0.06211 0.08149 0.08818 Eigenvalues --- 0.09135 0.12567 0.12755 0.15588 0.15976 Eigenvalues --- 0.16000 0.16000 0.16006 0.16008 0.16055 Eigenvalues --- 0.16114 0.16217 0.16899 0.17627 0.19894 Eigenvalues --- 0.22416 0.26749 0.27165 0.28998 0.29618 Eigenvalues --- 0.30087 0.31367 0.33812 0.33847 0.33926 Eigenvalues --- 0.33990 0.34035 0.34115 0.34164 0.34193 Eigenvalues --- 0.34224 0.34331 0.34464 0.34585 0.36131 Eigenvalues --- 0.37439 0.50460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.12181362D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67751 0.30164 0.01967 -0.01046 0.01164 Iteration 1 RMS(Cart)= 0.00076646 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.00001 0.00000 -0.00003 -0.00003 2.05664 R2 2.05907 -0.00001 0.00000 -0.00004 -0.00004 2.05904 R3 2.05916 -0.00002 -0.00001 -0.00004 -0.00005 2.05911 R4 2.87261 0.00000 -0.00009 0.00012 0.00003 2.87264 R5 2.89041 0.00000 -0.00007 0.00004 -0.00003 2.89038 R6 2.86733 0.00002 -0.00004 0.00008 0.00004 2.86737 R7 2.80293 0.00000 0.00016 -0.00019 -0.00003 2.80289 R8 2.06455 -0.00001 0.00000 -0.00004 -0.00004 2.06451 R9 2.06358 -0.00002 0.00000 -0.00004 -0.00004 2.06354 R10 2.88678 0.00000 -0.00001 -0.00002 -0.00003 2.88674 R11 2.06455 -0.00001 0.00000 -0.00003 -0.00003 2.06452 R12 2.06364 -0.00001 -0.00001 -0.00003 -0.00004 2.06360 R13 2.88130 0.00001 -0.00002 0.00003 0.00002 2.88132 R14 2.06143 -0.00001 -0.00001 -0.00003 -0.00004 2.06139 R15 2.05846 -0.00002 -0.00001 -0.00005 -0.00006 2.05840 R16 2.05973 -0.00001 -0.00001 -0.00004 -0.00004 2.05969 R17 2.05923 -0.00002 0.00000 -0.00005 -0.00005 2.05918 R18 2.05709 -0.00001 -0.00002 -0.00001 -0.00002 2.05707 R19 2.05839 -0.00001 -0.00001 -0.00003 -0.00004 2.05836 R20 2.45013 -0.00001 -0.00008 0.00006 -0.00002 2.45011 A1 1.89781 0.00000 -0.00001 -0.00002 -0.00002 1.89779 A2 1.89909 0.00000 0.00002 -0.00003 -0.00001 1.89907 A3 1.93095 0.00000 -0.00004 0.00008 0.00004 1.93099 A4 1.89385 0.00000 0.00001 -0.00003 -0.00002 1.89383 A5 1.91252 0.00000 0.00001 -0.00002 -0.00001 1.91251 A6 1.92894 0.00000 0.00001 0.00001 0.00003 1.92896 A7 1.93356 0.00000 0.00001 0.00000 0.00001 1.93357 A8 1.94940 0.00001 0.00003 0.00005 0.00008 1.94948 A9 1.87670 -0.00001 -0.00010 0.00007 -0.00003 1.87667 A10 1.98719 -0.00001 0.00007 -0.00012 -0.00005 1.98715 A11 1.91432 0.00001 -0.00001 0.00003 0.00002 1.91434 A12 1.79452 0.00000 -0.00001 -0.00002 -0.00003 1.79449 A13 1.85482 -0.00001 0.00000 -0.00006 -0.00006 1.85477 A14 1.87003 0.00000 0.00001 0.00002 0.00003 1.87007 A15 2.05814 0.00003 0.00002 0.00005 0.00007 2.05821 A16 1.85673 0.00000 -0.00002 0.00001 -0.00001 1.85672 A17 1.89603 -0.00001 -0.00002 -0.00003 -0.00005 1.89598 A18 1.91756 -0.00001 0.00000 0.00000 0.00000 1.91756 A19 1.91760 -0.00001 0.00001 -0.00004 -0.00002 1.91757 A20 1.86815 -0.00002 -0.00004 -0.00005 -0.00009 1.86806 A21 2.01106 0.00004 0.00003 0.00008 0.00011 2.01117 A22 1.84368 0.00001 0.00000 -0.00001 -0.00001 1.84367 A23 1.91570 0.00000 0.00003 0.00001 0.00004 1.91574 A24 1.89960 -0.00001 -0.00004 0.00000 -0.00004 1.89956 A25 1.93593 0.00000 0.00000 -0.00001 -0.00001 1.93593 A26 1.95415 0.00001 0.00001 0.00004 0.00005 1.95420 A27 1.93007 0.00000 -0.00002 0.00001 -0.00001 1.93006 A28 1.87005 0.00000 -0.00001 0.00002 0.00001 1.87006 A29 1.88681 0.00000 0.00001 -0.00003 -0.00002 1.88680 A30 1.88414 -0.00001 0.00000 -0.00003 -0.00003 1.88411 A31 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A32 1.94402 0.00000 -0.00001 0.00001 0.00000 1.94402 A33 1.92953 0.00000 -0.00001 0.00003 0.00002 1.92955 A34 1.89161 0.00000 0.00000 -0.00003 -0.00004 1.89157 A35 1.89340 0.00000 -0.00001 0.00000 -0.00001 1.89339 A36 1.89238 0.00000 0.00002 -0.00001 0.00002 1.89240 A37 1.98097 0.00000 -0.00005 0.00006 0.00001 1.98098 D1 0.92439 0.00000 0.00014 -0.00032 -0.00018 0.92421 D2 -3.12360 0.00000 0.00027 -0.00044 -0.00017 -3.12378 D3 -1.16730 0.00000 0.00021 -0.00040 -0.00019 -1.16749 D4 -1.16798 0.00000 0.00016 -0.00033 -0.00017 -1.16815 D5 1.06721 0.00000 0.00029 -0.00046 -0.00016 1.06705 D6 3.02351 0.00000 0.00024 -0.00042 -0.00018 3.02333 D7 3.02900 0.00000 0.00014 -0.00029 -0.00015 3.02884 D8 -1.01900 0.00000 0.00027 -0.00042 -0.00015 -1.01915 D9 0.93730 0.00000 0.00021 -0.00038 -0.00016 0.93713 D10 0.84748 0.00001 0.00056 0.00003 0.00058 0.84807 D11 -1.13216 0.00001 0.00057 0.00003 0.00060 -1.13155 D12 2.97857 0.00001 0.00055 -0.00003 0.00052 2.97909 D13 -1.36701 0.00000 0.00045 0.00006 0.00051 -1.36650 D14 2.93654 0.00000 0.00046 0.00006 0.00053 2.93707 D15 0.76408 0.00000 0.00044 0.00001 0.00044 0.76452 D16 2.91651 0.00000 0.00043 0.00013 0.00056 2.91708 D17 0.93687 0.00000 0.00045 0.00014 0.00058 0.93746 D18 -1.23559 0.00000 0.00042 0.00008 0.00050 -1.23509 D19 -1.20863 0.00000 0.00024 -0.00013 0.00011 -1.20852 D20 2.98214 0.00000 0.00024 -0.00009 0.00015 2.98229 D21 0.87693 0.00000 0.00022 -0.00011 0.00011 0.87704 D22 0.99758 0.00000 0.00034 -0.00019 0.00015 0.99773 D23 -1.09484 0.00000 0.00035 -0.00015 0.00020 -1.09464 D24 3.08314 0.00000 0.00033 -0.00017 0.00015 3.08329 D25 3.06712 0.00001 0.00035 -0.00022 0.00013 3.06725 D26 0.97470 0.00001 0.00036 -0.00018 0.00017 0.97487 D27 -1.13051 0.00001 0.00034 -0.00020 0.00013 -1.13038 D28 1.05594 -0.00001 -0.00038 -0.00050 -0.00088 1.05506 D29 -1.04794 -0.00001 -0.00033 -0.00056 -0.00088 -1.04883 D30 3.11533 0.00000 -0.00040 -0.00042 -0.00082 3.11451 D31 -1.05022 0.00000 0.00051 0.00031 0.00082 -1.04940 D32 -3.04399 0.00001 0.00052 0.00037 0.00089 -3.04310 D33 1.12425 0.00001 0.00058 0.00036 0.00094 1.12519 D34 1.05972 0.00000 0.00051 0.00024 0.00076 1.06048 D35 -0.93405 0.00001 0.00052 0.00030 0.00083 -0.93322 D36 -3.04900 0.00001 0.00059 0.00029 0.00087 -3.04812 D37 3.08428 -0.00001 0.00048 0.00024 0.00072 3.08500 D38 1.09051 0.00000 0.00049 0.00030 0.00079 1.09130 D39 -1.02444 0.00001 0.00055 0.00029 0.00084 -1.02360 D40 0.93137 0.00000 -0.00001 -0.00006 -0.00007 0.93131 D41 -1.15667 -0.00001 -0.00001 -0.00010 -0.00011 -1.15678 D42 3.02459 0.00000 0.00000 -0.00009 -0.00010 3.02450 D43 3.10683 0.00000 0.00006 -0.00004 0.00002 3.10685 D44 1.01879 0.00000 0.00006 -0.00008 -0.00002 1.01876 D45 -1.08314 0.00000 0.00006 -0.00007 -0.00001 -1.08314 D46 -1.16642 0.00000 0.00006 -0.00005 0.00001 -1.16641 D47 3.02873 0.00000 0.00005 -0.00009 -0.00004 3.02869 D48 0.92680 0.00000 0.00006 -0.00008 -0.00002 0.92678 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002862 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-4.860879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098596 0.386600 1.502752 2 6 0 -2.079045 -0.338877 0.691733 3 1 0 -2.267669 -1.329722 1.103881 4 1 0 -2.875314 -0.099915 -0.012649 5 6 0 -0.728630 -0.326069 -0.006144 6 6 0 0.406130 -0.502415 1.004132 7 1 0 0.129586 -1.354519 1.629413 8 1 0 0.396154 0.373818 1.655693 9 6 0 1.816363 -0.731218 0.463342 10 1 0 1.838927 -1.640393 -0.142005 11 1 0 2.459430 -0.933601 1.322404 12 6 0 2.404962 0.430695 -0.329314 13 1 0 2.359578 1.356813 0.245293 14 1 0 1.866039 0.603484 -1.260010 15 1 0 3.448536 0.236260 -0.576536 16 6 0 -0.683249 -1.312356 -1.158322 17 1 0 -0.700970 -2.329614 -0.768119 18 1 0 0.220799 -1.188093 -1.751791 19 1 0 -1.544794 -1.177829 -1.811066 20 8 0 -0.590942 0.983636 -0.688551 21 8 0 -0.636520 1.995605 0.120688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088325 0.000000 3 H 1.770154 1.089596 0.000000 4 H 1.770997 1.089634 1.768700 0.000000 5 C 2.159044 1.520137 2.146652 2.158574 0.000000 6 C 2.704186 2.510067 2.800641 3.458862 1.529522 7 H 2.830606 2.605537 2.454308 3.646892 2.114070 8 H 2.499465 2.750229 3.209750 3.702741 2.125249 9 C 4.201998 3.921772 4.177057 4.757829 2.619456 10 H 4.724194 4.211836 4.302659 4.961237 2.887603 11 H 4.748795 4.620519 4.748697 5.562094 3.506831 12 C 4.862144 4.662735 5.194863 5.316309 3.239835 13 H 4.732635 4.772426 5.419046 5.439916 3.525953 14 H 4.837170 4.501225 5.139339 4.952889 3.027962 15 H 5.925936 5.700302 6.160446 6.357835 4.253267 16 C 3.459910 2.513685 2.761929 2.754584 1.517344 17 H 3.806315 2.827241 2.637938 3.204694 2.143726 18 H 4.295497 3.461395 3.790434 3.714116 2.166052 19 H 3.706146 2.693189 3.007081 2.483241 2.156237 20 O 2.726037 2.422535 3.372810 2.617113 1.483227 21 O 2.576172 2.802994 3.832116 3.069394 2.326960 6 7 8 9 10 6 C 0.000000 7 H 1.092490 0.000000 8 H 1.091978 1.748971 0.000000 9 C 1.527599 2.143231 2.158657 0.000000 10 H 2.159058 2.478204 3.061104 1.092498 0.000000 11 H 2.122088 2.387383 2.465266 1.092008 1.740424 12 C 2.577616 3.492984 2.824677 1.524728 2.155200 13 H 2.801522 3.773589 2.609702 2.168526 3.066647 14 H 2.912161 3.898436 3.273321 2.180330 2.507120 15 H 3.507191 4.290946 3.784020 2.163643 2.510276 16 C 2.553225 2.904125 3.453545 3.035716 2.738955 17 H 2.775825 2.718234 3.793032 3.226194 2.705203 18 H 2.845982 3.386526 3.752501 2.767918 2.326870 19 H 3.491078 3.830361 4.265361 4.082862 3.801223 20 O 2.463265 3.370324 2.615667 3.172175 3.617803 21 O 2.847402 3.753199 2.460254 3.683695 4.406509 11 12 13 14 15 11 H 0.000000 12 C 2.142999 0.000000 13 H 2.533009 1.090838 0.000000 14 H 3.063267 1.089260 1.754144 0.000000 15 H 2.439852 1.089941 1.765467 1.762466 0.000000 16 C 4.021677 3.641775 4.284086 3.190556 4.450655 17 H 4.038226 4.178357 4.897316 3.928683 4.882501 18 H 3.811419 3.068303 3.878050 2.481615 3.718642 19 H 5.090392 4.514810 5.088924 3.887225 5.334516 20 O 4.126076 3.067611 3.117193 2.551046 4.109562 21 O 4.428236 3.449936 3.065973 3.179171 4.502122 16 17 18 19 20 16 C 0.000000 17 H 1.089672 0.000000 18 H 1.088553 1.766447 0.000000 19 H 1.089235 1.768158 1.766617 0.000000 20 O 2.345375 3.316030 2.550648 2.615684 0.000000 21 O 3.546922 4.416067 3.791715 3.824567 1.296544 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.124059 0.359286 -1.469128 2 6 0 2.082916 -0.372363 -0.664487 3 1 0 2.257573 -1.363084 -1.083040 4 1 0 2.876169 -0.153902 0.049884 5 6 0 0.725883 -0.340458 0.019809 6 6 0 -0.401507 -0.487568 -1.003318 7 1 0 -0.134223 -1.339438 -1.632931 8 1 0 -0.368808 0.393670 -1.647342 9 6 0 -1.821160 -0.694830 -0.478736 10 1 0 -1.866573 -1.608390 0.118674 11 1 0 -2.458991 -0.878264 -1.345919 12 6 0 -2.396470 0.471149 0.317697 13 1 0 -2.328247 1.400977 -0.248602 14 1 0 -1.864037 0.626322 1.255207 15 1 0 -3.445909 0.293919 0.552727 16 6 0 0.650642 -1.335199 1.163122 17 1 0 0.653726 -2.349362 0.764565 18 1 0 -0.257011 -1.199214 1.748462 19 1 0 1.507773 -1.221927 1.825638 20 8 0 0.605220 0.965894 0.711798 21 8 0 0.677615 1.983484 -0.088388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5705548 1.6602478 1.3645612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 421.9778929404 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 421.9632296120 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000054 -0.000054 Ang= 0.01 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) = -386.823010169 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001931 -0.000000366 0.000001521 2 6 0.000008028 0.000003230 -0.000001949 3 1 0.000000103 -0.000002288 0.000001663 4 1 0.000000509 0.000001027 0.000001558 5 6 -0.000008245 -0.000003827 0.000013832 6 6 -0.000003389 0.000001543 -0.000006830 7 1 0.000001503 -0.000002911 0.000001754 8 1 0.000001050 0.000000619 0.000002895 9 6 0.000001051 0.000001688 -0.000001075 10 1 0.000000146 -0.000002536 -0.000001936 11 1 0.000000192 -0.000000967 -0.000000752 12 6 -0.000000438 0.000001113 -0.000003319 13 1 0.000001604 -0.000000764 0.000000452 14 1 -0.000000433 -0.000001714 -0.000001029 15 1 0.000001094 -0.000002123 -0.000001116 16 6 -0.000004452 -0.000001303 -0.000004278 17 1 -0.000001046 -0.000001649 -0.000000868 18 1 -0.000001677 0.000002390 0.000002559 19 1 -0.000002259 0.000001441 0.000000833 20 8 0.000003114 0.000009494 -0.000008136 21 8 0.000001612 -0.000002097 0.000004222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013832 RMS 0.000003466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009290 RMS 0.000002193 Search for a local minimum. Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.13D-08 DEPred=-4.86D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 3.41D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00298 0.00311 0.00379 0.00415 0.00631 Eigenvalues --- 0.00852 0.03222 0.03303 0.03697 0.04691 Eigenvalues --- 0.04836 0.05402 0.05500 0.05573 0.05602 Eigenvalues --- 0.05717 0.05734 0.06226 0.08186 0.08806 Eigenvalues --- 0.09140 0.12594 0.12814 0.15752 0.15946 Eigenvalues --- 0.15988 0.16000 0.16004 0.16018 0.16055 Eigenvalues --- 0.16131 0.16377 0.16878 0.18074 0.21235 Eigenvalues --- 0.22466 0.26069 0.27289 0.28997 0.29459 Eigenvalues --- 0.29739 0.31806 0.33805 0.33851 0.33916 Eigenvalues --- 0.33988 0.34036 0.34115 0.34158 0.34169 Eigenvalues --- 0.34229 0.34430 0.34457 0.34601 0.35986 Eigenvalues --- 0.38326 0.50224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90819 0.05408 0.00972 0.01566 0.01235 Iteration 1 RMS(Cart)= 0.00008504 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00000 0.00000 0.00000 0.00000 2.05663 R2 2.05904 0.00000 0.00000 0.00000 0.00001 2.05905 R3 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R4 2.87264 -0.00001 -0.00001 -0.00003 -0.00003 2.87261 R5 2.89038 0.00000 -0.00001 0.00000 -0.00001 2.89037 R6 2.86737 0.00000 0.00000 0.00001 0.00001 2.86737 R7 2.80289 0.00001 0.00005 0.00000 0.00005 2.80295 R8 2.06451 0.00000 0.00000 0.00000 0.00001 2.06451 R9 2.06354 0.00000 0.00000 0.00000 0.00001 2.06355 R10 2.88674 0.00000 0.00000 0.00000 0.00001 2.88675 R11 2.06452 0.00000 0.00000 0.00000 0.00001 2.06453 R12 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R13 2.88132 0.00000 0.00000 0.00000 0.00000 2.88132 R14 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R15 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R16 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R17 2.05918 0.00000 0.00000 0.00000 0.00001 2.05919 R18 2.05707 0.00000 0.00000 -0.00001 -0.00001 2.05706 R19 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R20 2.45011 0.00000 -0.00001 0.00001 0.00000 2.45011 A1 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A2 1.89907 0.00000 0.00000 0.00001 0.00001 1.89908 A3 1.93099 0.00000 -0.00001 0.00000 0.00000 1.93099 A4 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A5 1.91251 0.00000 0.00001 -0.00001 0.00000 1.91250 A6 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A7 1.93357 0.00000 0.00001 -0.00001 0.00000 1.93356 A8 1.94948 0.00000 0.00001 -0.00001 0.00000 1.94948 A9 1.87667 0.00000 -0.00001 0.00001 0.00000 1.87667 A10 1.98715 0.00000 0.00001 0.00001 0.00003 1.98717 A11 1.91434 0.00000 -0.00001 -0.00001 -0.00002 1.91432 A12 1.79449 0.00000 -0.00001 0.00000 -0.00001 1.79448 A13 1.85477 0.00000 0.00001 0.00000 0.00001 1.85478 A14 1.87007 0.00000 0.00000 -0.00001 -0.00001 1.87006 A15 2.05821 0.00001 0.00000 0.00003 0.00004 2.05824 A16 1.85672 0.00000 -0.00001 -0.00001 -0.00002 1.85671 A17 1.89598 0.00000 0.00000 -0.00002 -0.00002 1.89595 A18 1.91756 0.00000 0.00000 0.00000 -0.00001 1.91755 A19 1.91757 0.00000 0.00000 0.00000 0.00000 1.91758 A20 1.86806 0.00000 0.00000 -0.00002 -0.00003 1.86803 A21 2.01117 0.00000 0.00000 0.00003 0.00003 2.01120 A22 1.84367 0.00000 0.00000 0.00000 -0.00001 1.84367 A23 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A24 1.89956 0.00000 0.00000 -0.00001 -0.00001 1.89955 A25 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A26 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A27 1.93006 0.00000 0.00000 -0.00001 -0.00002 1.93005 A28 1.87006 0.00000 0.00000 0.00002 0.00002 1.87008 A29 1.88680 0.00000 0.00000 0.00000 0.00000 1.88679 A30 1.88411 0.00000 0.00000 0.00000 0.00000 1.88411 A31 1.91178 0.00000 0.00000 0.00002 0.00002 1.91180 A32 1.94402 0.00000 0.00000 -0.00003 -0.00003 1.94399 A33 1.92955 0.00000 0.00000 0.00001 0.00000 1.92956 A34 1.89157 0.00000 0.00000 0.00000 0.00000 1.89157 A35 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A36 1.89240 0.00000 0.00000 0.00001 0.00001 1.89241 A37 1.98098 -0.00001 0.00000 -0.00004 -0.00004 1.98094 D1 0.92421 0.00000 0.00004 -0.00008 -0.00004 0.92418 D2 -3.12378 0.00000 0.00008 -0.00008 0.00000 -3.12377 D3 -1.16749 0.00000 0.00006 -0.00007 -0.00001 -1.16750 D4 -1.16815 0.00000 0.00005 -0.00008 -0.00003 -1.16818 D5 1.06705 0.00000 0.00008 -0.00008 0.00001 1.06706 D6 3.02333 0.00000 0.00007 -0.00007 0.00000 3.02333 D7 3.02884 0.00000 0.00004 -0.00007 -0.00003 3.02881 D8 -1.01915 0.00000 0.00008 -0.00007 0.00001 -1.01914 D9 0.93713 0.00000 0.00006 -0.00006 0.00000 0.93714 D10 0.84807 0.00000 -0.00002 0.00007 0.00005 0.84812 D11 -1.13155 0.00000 -0.00001 0.00008 0.00007 -1.13149 D12 2.97909 0.00000 -0.00001 0.00007 0.00005 2.97914 D13 -1.36650 0.00000 -0.00005 0.00007 0.00002 -1.36647 D14 2.93707 0.00000 -0.00005 0.00009 0.00004 2.93711 D15 0.76452 0.00000 -0.00005 0.00007 0.00003 0.76455 D16 2.91708 0.00000 -0.00004 0.00007 0.00003 2.91711 D17 0.93746 0.00000 -0.00003 0.00008 0.00005 0.93751 D18 -1.23509 0.00000 -0.00003 0.00007 0.00003 -1.23505 D19 -1.20852 0.00000 0.00005 -0.00003 0.00002 -1.20850 D20 2.98229 0.00000 0.00005 -0.00002 0.00003 2.98232 D21 0.87704 0.00000 0.00004 -0.00001 0.00003 0.87707 D22 0.99773 0.00000 0.00008 -0.00004 0.00004 0.99777 D23 -1.09464 0.00000 0.00008 -0.00003 0.00005 -1.09459 D24 3.08329 0.00000 0.00008 -0.00003 0.00005 3.08334 D25 3.06725 0.00000 0.00006 -0.00004 0.00002 3.06727 D26 0.97487 0.00000 0.00006 -0.00003 0.00003 0.97490 D27 -1.13038 0.00000 0.00006 -0.00003 0.00003 -1.13034 D28 1.05506 0.00000 0.00007 -0.00002 0.00005 1.05511 D29 -1.04883 0.00000 0.00008 -0.00001 0.00007 -1.04875 D30 3.11451 0.00000 0.00007 -0.00002 0.00005 3.11456 D31 -1.04940 0.00000 -0.00005 -0.00010 -0.00015 -1.04954 D32 -3.04310 0.00000 -0.00005 -0.00008 -0.00013 -3.04322 D33 1.12519 0.00000 -0.00005 -0.00007 -0.00012 1.12507 D34 1.06048 0.00000 -0.00004 -0.00008 -0.00013 1.06035 D35 -0.93322 0.00000 -0.00004 -0.00007 -0.00011 -0.93333 D36 -3.04812 0.00000 -0.00004 -0.00006 -0.00010 -3.04822 D37 3.08500 0.00000 -0.00005 -0.00011 -0.00016 3.08484 D38 1.09130 0.00000 -0.00005 -0.00009 -0.00014 1.09115 D39 -1.02360 0.00000 -0.00005 -0.00008 -0.00013 -1.02374 D40 0.93131 0.00000 -0.00001 -0.00004 -0.00005 0.93126 D41 -1.15678 0.00000 -0.00001 -0.00006 -0.00007 -1.15685 D42 3.02450 0.00000 -0.00001 -0.00005 -0.00006 3.02444 D43 3.10685 0.00000 -0.00001 -0.00001 -0.00002 3.10683 D44 1.01876 0.00000 -0.00001 -0.00003 -0.00004 1.01873 D45 -1.08314 0.00000 -0.00001 -0.00002 -0.00003 -1.08317 D46 -1.16641 0.00000 -0.00001 -0.00002 -0.00003 -1.16644 D47 3.02869 0.00000 -0.00001 -0.00004 -0.00005 3.02864 D48 0.92678 0.00000 -0.00001 -0.00003 -0.00004 0.92674 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.679398D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5173 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4832 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5276 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5247 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0897 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0886 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0892 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2965 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7354 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8087 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6375 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5084 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5787 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5214 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7851 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.6969 -DE/DX = 0.0 ! ! A9 A(2,5,20) 107.5251 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.8551 -DE/DX = 0.0 ! ! A11 A(6,5,20) 109.6837 -DE/DX = 0.0 ! ! A12 A(16,5,20) 102.8165 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.2703 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1469 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.9267 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.3824 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6314 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.868 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8689 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.0319 -DE/DX = 0.0 ! ! A21 A(6,9,12) 115.2315 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6346 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7639 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.8365 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9204 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9673 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5845 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.1466 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.1055 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9513 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.5368 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.3843 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.5552 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.3791 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.4833 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.4263 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.5018 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.9536 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -178.9792 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -66.8925 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.9299 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 61.1374 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 173.2241 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.5399 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -58.3929 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 53.6938 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 48.5906 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -64.8332 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 170.6891 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -78.2946 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 168.2816 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 43.8039 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 167.1362 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 53.7124 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -70.7653 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -69.2429 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 170.8728 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 50.2509 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 57.166 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -62.7183 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 176.6597 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 175.7404 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 55.8561 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -64.7658 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) 60.4504 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) -60.0934 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 178.4481 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -60.126 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -174.3565 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 64.4686 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.7609 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -53.4697 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -174.6446 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.7573 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 62.5267 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -58.6482 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 53.3599 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -66.2785 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 173.291 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 178.0093 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 58.3708 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -62.0596 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -66.8305 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 173.531 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 53.1006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098596 0.386600 1.502752 2 6 0 -2.079045 -0.338877 0.691733 3 1 0 -2.267669 -1.329722 1.103881 4 1 0 -2.875314 -0.099915 -0.012649 5 6 0 -0.728630 -0.326069 -0.006144 6 6 0 0.406130 -0.502415 1.004132 7 1 0 0.129586 -1.354519 1.629413 8 1 0 0.396154 0.373818 1.655693 9 6 0 1.816363 -0.731218 0.463342 10 1 0 1.838927 -1.640393 -0.142005 11 1 0 2.459430 -0.933601 1.322404 12 6 0 2.404962 0.430695 -0.329314 13 1 0 2.359578 1.356813 0.245293 14 1 0 1.866039 0.603484 -1.260010 15 1 0 3.448536 0.236260 -0.576536 16 6 0 -0.683249 -1.312356 -1.158322 17 1 0 -0.700970 -2.329614 -0.768119 18 1 0 0.220799 -1.188093 -1.751791 19 1 0 -1.544794 -1.177829 -1.811066 20 8 0 -0.590942 0.983636 -0.688551 21 8 0 -0.636520 1.995605 0.120688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088325 0.000000 3 H 1.770154 1.089596 0.000000 4 H 1.770997 1.089634 1.768700 0.000000 5 C 2.159044 1.520137 2.146652 2.158574 0.000000 6 C 2.704186 2.510067 2.800641 3.458862 1.529522 7 H 2.830606 2.605537 2.454308 3.646892 2.114070 8 H 2.499465 2.750229 3.209750 3.702741 2.125249 9 C 4.201998 3.921772 4.177057 4.757829 2.619456 10 H 4.724194 4.211836 4.302659 4.961237 2.887603 11 H 4.748795 4.620519 4.748697 5.562094 3.506831 12 C 4.862144 4.662735 5.194863 5.316309 3.239835 13 H 4.732635 4.772426 5.419046 5.439916 3.525953 14 H 4.837170 4.501225 5.139339 4.952889 3.027962 15 H 5.925936 5.700302 6.160446 6.357835 4.253267 16 C 3.459910 2.513685 2.761929 2.754584 1.517344 17 H 3.806315 2.827241 2.637938 3.204694 2.143726 18 H 4.295497 3.461395 3.790434 3.714116 2.166052 19 H 3.706146 2.693189 3.007081 2.483241 2.156237 20 O 2.726037 2.422535 3.372810 2.617113 1.483227 21 O 2.576172 2.802994 3.832116 3.069394 2.326960 6 7 8 9 10 6 C 0.000000 7 H 1.092490 0.000000 8 H 1.091978 1.748971 0.000000 9 C 1.527599 2.143231 2.158657 0.000000 10 H 2.159058 2.478204 3.061104 1.092498 0.000000 11 H 2.122088 2.387383 2.465266 1.092008 1.740424 12 C 2.577616 3.492984 2.824677 1.524728 2.155200 13 H 2.801522 3.773589 2.609702 2.168526 3.066647 14 H 2.912161 3.898436 3.273321 2.180330 2.507120 15 H 3.507191 4.290946 3.784020 2.163643 2.510276 16 C 2.553225 2.904125 3.453545 3.035716 2.738955 17 H 2.775825 2.718234 3.793032 3.226194 2.705203 18 H 2.845982 3.386526 3.752501 2.767918 2.326870 19 H 3.491078 3.830361 4.265361 4.082862 3.801223 20 O 2.463265 3.370324 2.615667 3.172175 3.617803 21 O 2.847402 3.753199 2.460254 3.683695 4.406509 11 12 13 14 15 11 H 0.000000 12 C 2.142999 0.000000 13 H 2.533009 1.090838 0.000000 14 H 3.063267 1.089260 1.754144 0.000000 15 H 2.439852 1.089941 1.765467 1.762466 0.000000 16 C 4.021677 3.641775 4.284086 3.190556 4.450655 17 H 4.038226 4.178357 4.897316 3.928683 4.882501 18 H 3.811419 3.068303 3.878050 2.481615 3.718642 19 H 5.090392 4.514810 5.088924 3.887225 5.334516 20 O 4.126076 3.067611 3.117193 2.551046 4.109562 21 O 4.428236 3.449936 3.065973 3.179171 4.502122 16 17 18 19 20 16 C 0.000000 17 H 1.089672 0.000000 18 H 1.088553 1.766447 0.000000 19 H 1.089235 1.768158 1.766617 0.000000 20 O 2.345375 3.316030 2.550648 2.615684 0.000000 21 O 3.546922 4.416067 3.791715 3.824567 1.296544 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.124059 0.359286 -1.469128 2 6 0 2.082916 -0.372363 -0.664487 3 1 0 2.257573 -1.363084 -1.083040 4 1 0 2.876169 -0.153902 0.049884 5 6 0 0.725883 -0.340458 0.019809 6 6 0 -0.401507 -0.487568 -1.003318 7 1 0 -0.134223 -1.339438 -1.632931 8 1 0 -0.368808 0.393670 -1.647342 9 6 0 -1.821160 -0.694830 -0.478736 10 1 0 -1.866573 -1.608390 0.118674 11 1 0 -2.458991 -0.878264 -1.345919 12 6 0 -2.396470 0.471149 0.317697 13 1 0 -2.328247 1.400977 -0.248602 14 1 0 -1.864037 0.626322 1.255207 15 1 0 -3.445909 0.293919 0.552727 16 6 0 0.650642 -1.335199 1.163122 17 1 0 0.653726 -2.349362 0.764565 18 1 0 -0.257011 -1.199214 1.748462 19 1 0 1.507773 -1.221927 1.825638 20 8 0 0.605220 0.965894 0.711798 21 8 0 0.677615 1.983484 -0.088388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5705548 1.6602478 1.3645612 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36370 -19.31388 -10.36087 -10.28927 -10.28809 Alpha occ. eigenvalues -- -10.28559 -10.28394 -10.26892 -1.30032 -0.99131 Alpha occ. eigenvalues -- -0.89974 -0.86306 -0.80604 -0.78858 -0.70593 Alpha occ. eigenvalues -- -0.66015 -0.59975 -0.59756 -0.58041 -0.55359 Alpha occ. eigenvalues -- -0.53010 -0.51240 -0.50128 -0.48983 -0.48086 Alpha occ. eigenvalues -- -0.47583 -0.45527 -0.44012 -0.42490 -0.41366 Alpha occ. eigenvalues -- -0.41038 -0.35752 -0.35303 Alpha virt. eigenvalues -- 0.02818 0.03523 0.03647 0.04250 0.05240 Alpha virt. eigenvalues -- 0.05562 0.05634 0.05973 0.06710 0.07562 Alpha virt. eigenvalues -- 0.08000 0.08285 0.08596 0.10190 0.11029 Alpha virt. eigenvalues -- 0.11172 0.11394 0.12201 0.12588 0.12858 Alpha virt. eigenvalues -- 0.13249 0.13349 0.14029 0.14440 0.14829 Alpha virt. eigenvalues -- 0.14995 0.15156 0.15614 0.16398 0.16921 Alpha virt. eigenvalues -- 0.17206 0.18020 0.18599 0.18875 0.19542 Alpha virt. eigenvalues -- 0.20078 0.20511 0.21400 0.22206 0.22313 Alpha virt. eigenvalues -- 0.22983 0.23498 0.23900 0.24626 0.25216 Alpha virt. eigenvalues -- 0.25325 0.26054 0.26916 0.26990 0.27310 Alpha virt. eigenvalues -- 0.27565 0.28548 0.29220 0.29504 0.29961 Alpha virt. eigenvalues -- 0.30231 0.31166 0.31407 0.32304 0.32796 Alpha virt. eigenvalues -- 0.33049 0.33259 0.33950 0.34328 0.35096 Alpha virt. eigenvalues -- 0.35393 0.35812 0.36398 0.36921 0.37162 Alpha virt. eigenvalues -- 0.37707 0.38005 0.38333 0.38973 0.39172 Alpha virt. eigenvalues -- 0.39709 0.40210 0.40640 0.40853 0.41111 Alpha virt. eigenvalues -- 0.41854 0.41984 0.42525 0.43037 0.43666 Alpha virt. eigenvalues -- 0.43680 0.44728 0.45064 0.45732 0.46232 Alpha virt. eigenvalues -- 0.46511 0.47098 0.47387 0.47910 0.48546 Alpha virt. eigenvalues -- 0.48881 0.49349 0.49861 0.50720 0.51503 Alpha virt. eigenvalues -- 0.51665 0.52533 0.53013 0.53270 0.53506 Alpha virt. eigenvalues -- 0.53954 0.54414 0.55114 0.55283 0.55680 Alpha virt. eigenvalues -- 0.56352 0.56748 0.57790 0.58055 0.58961 Alpha virt. eigenvalues -- 0.59255 0.60248 0.60312 0.61334 0.61626 Alpha virt. eigenvalues -- 0.61881 0.62795 0.63005 0.63545 0.64419 Alpha virt. eigenvalues -- 0.65162 0.65352 0.66764 0.67804 0.68249 Alpha virt. eigenvalues -- 0.69173 0.69441 0.69827 0.70948 0.71932 Alpha virt. eigenvalues -- 0.73148 0.73330 0.73955 0.74673 0.75836 Alpha virt. eigenvalues -- 0.76491 0.77365 0.77501 0.77970 0.79035 Alpha virt. eigenvalues -- 0.79185 0.79968 0.80690 0.81222 0.81749 Alpha virt. eigenvalues -- 0.82194 0.82691 0.83410 0.83733 0.84475 Alpha virt. eigenvalues -- 0.85563 0.85756 0.86260 0.87140 0.87661 Alpha virt. eigenvalues -- 0.87898 0.89028 0.89455 0.89565 0.90333 Alpha virt. eigenvalues -- 0.90856 0.91677 0.92039 0.92584 0.93392 Alpha virt. eigenvalues -- 0.94253 0.94861 0.95035 0.96197 0.97093 Alpha virt. eigenvalues -- 0.97679 0.97995 0.98212 0.99091 0.99622 Alpha virt. eigenvalues -- 1.00088 1.00955 1.01600 1.01962 1.03155 Alpha virt. eigenvalues -- 1.04029 1.04247 1.05327 1.05406 1.06142 Alpha virt. eigenvalues -- 1.07536 1.08108 1.09340 1.09986 1.10483 Alpha virt. eigenvalues -- 1.10742 1.11681 1.12366 1.13228 1.13456 Alpha virt. eigenvalues -- 1.13823 1.14558 1.15230 1.16219 1.16905 Alpha virt. eigenvalues -- 1.17254 1.17718 1.18737 1.19174 1.20212 Alpha virt. eigenvalues -- 1.21347 1.21669 1.22374 1.22891 1.23407 Alpha virt. eigenvalues -- 1.24291 1.25725 1.26339 1.26439 1.26995 Alpha virt. eigenvalues -- 1.28175 1.29824 1.30460 1.31227 1.31620 Alpha virt. eigenvalues -- 1.32407 1.32794 1.33383 1.35384 1.36006 Alpha virt. eigenvalues -- 1.37311 1.38182 1.38554 1.39028 1.39723 Alpha virt. eigenvalues -- 1.40357 1.40839 1.42188 1.42413 1.44338 Alpha virt. eigenvalues -- 1.45061 1.45193 1.45994 1.47057 1.47086 Alpha virt. eigenvalues -- 1.48525 1.49188 1.50246 1.50859 1.51498 Alpha virt. eigenvalues -- 1.51912 1.52283 1.52853 1.54347 1.55058 Alpha virt. eigenvalues -- 1.55253 1.56717 1.56996 1.57322 1.58595 Alpha virt. eigenvalues -- 1.58804 1.60531 1.60932 1.60974 1.61654 Alpha virt. eigenvalues -- 1.62214 1.63003 1.64214 1.64354 1.65007 Alpha virt. eigenvalues -- 1.65501 1.65683 1.66668 1.67061 1.67433 Alpha virt. eigenvalues -- 1.68480 1.69493 1.70605 1.71521 1.71999 Alpha virt. eigenvalues -- 1.72946 1.73892 1.74078 1.74382 1.75703 Alpha virt. eigenvalues -- 1.76920 1.77332 1.78427 1.78882 1.79388 Alpha virt. eigenvalues -- 1.79882 1.80809 1.81342 1.81826 1.83664 Alpha virt. eigenvalues -- 1.84749 1.85608 1.85899 1.86465 1.87193 Alpha virt. eigenvalues -- 1.88940 1.89632 1.90713 1.92025 1.92381 Alpha virt. eigenvalues -- 1.93323 1.93490 1.94756 1.95671 1.95976 Alpha virt. eigenvalues -- 1.97598 1.97894 2.00714 2.01039 2.01405 Alpha virt. eigenvalues -- 2.01715 2.03018 2.03590 2.04461 2.05429 Alpha virt. eigenvalues -- 2.07482 2.08202 2.09009 2.11085 2.11385 Alpha virt. eigenvalues -- 2.12798 2.14006 2.14998 2.15470 2.16126 Alpha virt. eigenvalues -- 2.16287 2.16978 2.18941 2.19422 2.20513 Alpha virt. eigenvalues -- 2.21408 2.23112 2.23928 2.24850 2.25301 Alpha virt. eigenvalues -- 2.26522 2.27367 2.28242 2.29401 2.30839 Alpha virt. eigenvalues -- 2.31382 2.32439 2.32777 2.34496 2.35138 Alpha virt. eigenvalues -- 2.36009 2.37853 2.39036 2.40052 2.41130 Alpha virt. eigenvalues -- 2.42476 2.44137 2.44756 2.47302 2.49625 Alpha virt. eigenvalues -- 2.50207 2.50887 2.52006 2.55298 2.58679 Alpha virt. eigenvalues -- 2.59541 2.61617 2.62954 2.64349 2.65024 Alpha virt. eigenvalues -- 2.69920 2.70401 2.72760 2.76669 2.76956 Alpha virt. eigenvalues -- 2.80540 2.83990 2.85942 2.94161 2.97434 Alpha virt. eigenvalues -- 2.97740 3.01043 3.03114 3.05034 3.06965 Alpha virt. eigenvalues -- 3.09500 3.15006 3.15881 3.18964 3.22626 Alpha virt. eigenvalues -- 3.24044 3.24693 3.26793 3.27867 3.28963 Alpha virt. eigenvalues -- 3.29516 3.31635 3.32622 3.33329 3.35297 Alpha virt. eigenvalues -- 3.36951 3.38994 3.41274 3.42354 3.43405 Alpha virt. eigenvalues -- 3.44307 3.45017 3.46940 3.48127 3.49349 Alpha virt. eigenvalues -- 3.49798 3.51247 3.51478 3.52502 3.53666 Alpha virt. eigenvalues -- 3.54303 3.55098 3.56836 3.57733 3.58371 Alpha virt. eigenvalues -- 3.59324 3.60017 3.61787 3.62181 3.63660 Alpha virt. eigenvalues -- 3.64991 3.65757 3.66634 3.67639 3.68383 Alpha virt. eigenvalues -- 3.69057 3.70151 3.71675 3.72607 3.73610 Alpha virt. eigenvalues -- 3.75788 3.76921 3.77700 3.78618 3.79614 Alpha virt. eigenvalues -- 3.80387 3.80569 3.81957 3.82321 3.83750 Alpha virt. eigenvalues -- 3.83990 3.85473 3.86128 3.87736 3.90089 Alpha virt. eigenvalues -- 3.91143 3.93073 3.93679 3.95127 3.95820 Alpha virt. eigenvalues -- 3.96934 3.98192 3.98878 4.00250 4.02155 Alpha virt. eigenvalues -- 4.02557 4.03667 4.04783 4.06247 4.07940 Alpha virt. eigenvalues -- 4.08239 4.09511 4.10701 4.11471 4.12962 Alpha virt. eigenvalues -- 4.13553 4.14652 4.15581 4.18166 4.18776 Alpha virt. eigenvalues -- 4.19478 4.20418 4.22620 4.24644 4.26755 Alpha virt. eigenvalues -- 4.27366 4.28821 4.32363 4.34503 4.35573 Alpha virt. eigenvalues -- 4.37477 4.38759 4.41081 4.42119 4.42602 Alpha virt. eigenvalues -- 4.43603 4.45136 4.48140 4.49503 4.51450 Alpha virt. eigenvalues -- 4.52697 4.55308 4.55895 4.56583 4.57530 Alpha virt. eigenvalues -- 4.58752 4.60021 4.61363 4.61971 4.64526 Alpha virt. eigenvalues -- 4.64873 4.65848 4.66997 4.68586 4.70497 Alpha virt. eigenvalues -- 4.71868 4.72384 4.74091 4.75052 4.76296 Alpha virt. eigenvalues -- 4.78068 4.78874 4.82216 4.83633 4.83929 Alpha virt. eigenvalues -- 4.84324 4.87108 4.88859 4.89189 4.92200 Alpha virt. eigenvalues -- 4.93308 4.96348 4.96635 4.98284 5.00882 Alpha virt. eigenvalues -- 5.02182 5.02979 5.04521 5.06142 5.06789 Alpha virt. eigenvalues -- 5.08713 5.10213 5.11158 5.11966 5.13774 Alpha virt. eigenvalues -- 5.15420 5.16915 5.18318 5.18351 5.21793 Alpha virt. eigenvalues -- 5.22535 5.23637 5.25066 5.26134 5.28303 Alpha virt. eigenvalues -- 5.29944 5.31425 5.33605 5.35075 5.35746 Alpha virt. eigenvalues -- 5.38247 5.38611 5.41694 5.43858 5.44956 Alpha virt. eigenvalues -- 5.46098 5.46584 5.48462 5.49824 5.52285 Alpha virt. eigenvalues -- 5.55826 5.57193 5.60889 5.61333 5.62969 Alpha virt. eigenvalues -- 5.66051 5.67517 5.69628 5.74910 5.79327 Alpha virt. eigenvalues -- 5.81082 5.82103 5.87174 5.89835 5.90094 Alpha virt. eigenvalues -- 5.91444 5.95757 5.96367 5.99264 6.00087 Alpha virt. eigenvalues -- 6.01191 6.02140 6.05854 6.07651 6.08870 Alpha virt. eigenvalues -- 6.10148 6.10681 6.13599 6.27378 6.30310 Alpha virt. eigenvalues -- 6.34085 6.36194 6.38239 6.40910 6.51905 Alpha virt. eigenvalues -- 6.55058 6.56632 6.59569 6.62467 6.64347 Alpha virt. eigenvalues -- 6.65625 6.68041 6.71692 6.74663 6.75867 Alpha virt. eigenvalues -- 6.76652 6.81754 6.86985 6.87771 6.95150 Alpha virt. eigenvalues -- 7.05154 7.09776 7.22120 7.24378 7.28938 Alpha virt. eigenvalues -- 7.37144 7.44416 7.51116 7.84117 8.03260 Alpha virt. eigenvalues -- 8.41576 13.79387 16.15184 17.24581 17.59905 Alpha virt. eigenvalues -- 17.81402 18.25373 18.50206 19.65996 Beta occ. eigenvalues -- -19.35456 -19.29729 -10.36121 -10.28906 -10.28809 Beta occ. eigenvalues -- -10.28560 -10.28374 -10.26889 -1.27164 -0.97128 Beta occ. eigenvalues -- -0.88885 -0.85199 -0.80491 -0.78791 -0.70314 Beta occ. eigenvalues -- -0.65011 -0.59416 -0.57377 -0.56901 -0.53561 Beta occ. eigenvalues -- -0.52080 -0.49976 -0.49646 -0.48628 -0.47633 Beta occ. eigenvalues -- -0.46693 -0.45193 -0.43906 -0.42322 -0.41087 Beta occ. eigenvalues -- -0.39896 -0.33890 Beta virt. eigenvalues -- -0.02399 0.02819 0.03535 0.03652 0.04269 Beta virt. eigenvalues -- 0.05243 0.05571 0.05659 0.05990 0.06707 Beta virt. eigenvalues -- 0.07581 0.08030 0.08298 0.08592 0.10225 Beta virt. eigenvalues -- 0.11066 0.11192 0.11434 0.12222 0.12637 Beta virt. eigenvalues -- 0.12883 0.13304 0.13368 0.14038 0.14472 Beta virt. eigenvalues -- 0.14887 0.15008 0.15175 0.15641 0.16403 Beta virt. eigenvalues -- 0.16968 0.17228 0.18118 0.18735 0.19086 Beta virt. eigenvalues -- 0.19569 0.20111 0.20735 0.21404 0.22272 Beta virt. eigenvalues -- 0.22472 0.23279 0.23610 0.24055 0.24671 Beta virt. eigenvalues -- 0.25239 0.25491 0.26094 0.26949 0.27069 Beta virt. eigenvalues -- 0.27367 0.27776 0.28890 0.29367 0.29602 Beta virt. eigenvalues -- 0.30216 0.30364 0.31209 0.31466 0.32350 Beta virt. eigenvalues -- 0.32816 0.33135 0.33295 0.34036 0.34372 Beta virt. eigenvalues -- 0.35101 0.35424 0.35859 0.36428 0.36933 Beta virt. eigenvalues -- 0.37177 0.37714 0.38066 0.38345 0.39002 Beta virt. eigenvalues -- 0.39280 0.39723 0.40216 0.40681 0.40871 Beta virt. eigenvalues -- 0.41153 0.41871 0.42016 0.42566 0.43049 Beta virt. eigenvalues -- 0.43683 0.43716 0.44770 0.45098 0.45749 Beta virt. eigenvalues -- 0.46241 0.46522 0.47122 0.47431 0.47915 Beta virt. eigenvalues -- 0.48571 0.48899 0.49373 0.49923 0.50748 Beta virt. eigenvalues -- 0.51516 0.51707 0.52567 0.53025 0.53327 Beta virt. eigenvalues -- 0.53539 0.53976 0.54445 0.55119 0.55379 Beta virt. eigenvalues -- 0.55718 0.56423 0.56756 0.57791 0.58126 Beta virt. eigenvalues -- 0.58968 0.59263 0.60257 0.60325 0.61356 Beta virt. eigenvalues -- 0.61728 0.61898 0.62808 0.63022 0.63562 Beta virt. eigenvalues -- 0.64451 0.65186 0.65469 0.66796 0.67870 Beta virt. eigenvalues -- 0.68267 0.69208 0.69492 0.69865 0.71052 Beta virt. eigenvalues -- 0.72143 0.73243 0.73402 0.73989 0.74689 Beta virt. eigenvalues -- 0.75985 0.76515 0.77430 0.77536 0.78093 Beta virt. eigenvalues -- 0.79116 0.79326 0.79977 0.80773 0.81275 Beta virt. eigenvalues -- 0.81818 0.82208 0.82755 0.83463 0.83784 Beta virt. eigenvalues -- 0.84674 0.85612 0.85823 0.86276 0.87209 Beta virt. eigenvalues -- 0.87695 0.87982 0.89109 0.89505 0.89621 Beta virt. eigenvalues -- 0.90437 0.90940 0.91769 0.92079 0.92635 Beta virt. eigenvalues -- 0.93424 0.94413 0.94918 0.95102 0.96350 Beta virt. eigenvalues -- 0.97259 0.97742 0.98055 0.98261 0.99184 Beta virt. eigenvalues -- 0.99661 1.00185 1.01000 1.01639 1.01993 Beta virt. eigenvalues -- 1.03260 1.04172 1.04332 1.05446 1.05530 Beta virt. eigenvalues -- 1.06240 1.07587 1.08213 1.09406 1.10029 Beta virt. eigenvalues -- 1.10531 1.10773 1.11713 1.12449 1.13248 Beta virt. eigenvalues -- 1.13461 1.13840 1.14557 1.15288 1.16253 Beta virt. eigenvalues -- 1.17000 1.17267 1.17761 1.18815 1.19195 Beta virt. eigenvalues -- 1.20414 1.21397 1.21694 1.22396 1.22979 Beta virt. eigenvalues -- 1.23460 1.24317 1.25755 1.26412 1.26496 Beta virt. eigenvalues -- 1.27022 1.28200 1.29939 1.30479 1.31330 Beta virt. eigenvalues -- 1.31644 1.32492 1.32894 1.33411 1.35418 Beta virt. eigenvalues -- 1.36039 1.37401 1.38225 1.38589 1.39106 Beta virt. eigenvalues -- 1.39807 1.40427 1.40896 1.42242 1.42536 Beta virt. eigenvalues -- 1.44376 1.45099 1.45265 1.46049 1.47149 Beta virt. eigenvalues -- 1.47281 1.48620 1.49352 1.50333 1.50923 Beta virt. eigenvalues -- 1.51587 1.51935 1.52339 1.52958 1.54545 Beta virt. eigenvalues -- 1.55245 1.55311 1.56779 1.57018 1.57435 Beta virt. eigenvalues -- 1.58644 1.58915 1.60554 1.60970 1.61056 Beta virt. eigenvalues -- 1.61717 1.62325 1.63052 1.64326 1.64434 Beta virt. eigenvalues -- 1.65085 1.65580 1.65738 1.66772 1.67143 Beta virt. eigenvalues -- 1.67477 1.68501 1.69564 1.70678 1.71619 Beta virt. eigenvalues -- 1.72070 1.72965 1.73953 1.74171 1.74485 Beta virt. eigenvalues -- 1.75737 1.77005 1.77492 1.78512 1.79050 Beta virt. eigenvalues -- 1.79453 1.79926 1.80907 1.81415 1.81924 Beta virt. eigenvalues -- 1.83727 1.84851 1.85650 1.85937 1.86606 Beta virt. eigenvalues -- 1.87250 1.89037 1.89763 1.90873 1.92113 Beta virt. eigenvalues -- 1.92472 1.93402 1.93581 1.94954 1.95741 Beta virt. eigenvalues -- 1.96067 1.97744 1.97919 2.00825 2.01191 Beta virt. eigenvalues -- 2.01539 2.01807 2.03235 2.03742 2.04591 Beta virt. eigenvalues -- 2.05585 2.07598 2.08341 2.09274 2.11250 Beta virt. eigenvalues -- 2.11531 2.13191 2.14160 2.15300 2.15658 Beta virt. eigenvalues -- 2.16173 2.16629 2.17262 2.19121 2.19706 Beta virt. eigenvalues -- 2.20727 2.21515 2.23483 2.24197 2.25008 Beta virt. eigenvalues -- 2.25440 2.26841 2.27787 2.28643 2.29675 Beta virt. eigenvalues -- 2.31031 2.31592 2.32651 2.33134 2.34995 Beta virt. eigenvalues -- 2.35261 2.36431 2.38091 2.39610 2.40276 Beta virt. eigenvalues -- 2.41337 2.42863 2.44751 2.45010 2.47576 Beta virt. eigenvalues -- 2.49954 2.50656 2.51132 2.52123 2.55622 Beta virt. eigenvalues -- 2.59066 2.59793 2.61992 2.63536 2.64743 Beta virt. eigenvalues -- 2.65511 2.70310 2.70802 2.73230 2.77000 Beta virt. eigenvalues -- 2.77197 2.80839 2.84497 2.86161 2.94329 Beta virt. eigenvalues -- 2.97773 2.98128 3.01546 3.03490 3.05346 Beta virt. eigenvalues -- 3.07120 3.09914 3.15140 3.16183 3.19068 Beta virt. eigenvalues -- 3.22772 3.24126 3.24926 3.27374 3.28055 Beta virt. eigenvalues -- 3.29056 3.30102 3.31854 3.33025 3.33484 Beta virt. eigenvalues -- 3.35373 3.37010 3.39221 3.41306 3.42486 Beta virt. eigenvalues -- 3.43520 3.44414 3.45176 3.46992 3.48324 Beta virt. eigenvalues -- 3.49436 3.50020 3.51329 3.51547 3.52567 Beta virt. eigenvalues -- 3.53830 3.54370 3.55259 3.56876 3.57783 Beta virt. eigenvalues -- 3.58470 3.59359 3.60064 3.61853 3.62262 Beta virt. eigenvalues -- 3.63690 3.65053 3.65811 3.66699 3.67837 Beta virt. eigenvalues -- 3.68459 3.69150 3.70247 3.71738 3.72651 Beta virt. eigenvalues -- 3.73671 3.75842 3.76988 3.77740 3.78667 Beta virt. eigenvalues -- 3.79678 3.80462 3.80621 3.82021 3.82367 Beta virt. eigenvalues -- 3.83793 3.84015 3.85504 3.86205 3.87777 Beta virt. eigenvalues -- 3.90178 3.91191 3.93130 3.93761 3.95162 Beta virt. eigenvalues -- 3.95902 3.97011 3.98290 3.98932 4.00375 Beta virt. eigenvalues -- 4.02285 4.02604 4.03703 4.04860 4.06397 Beta virt. eigenvalues -- 4.07995 4.08291 4.09574 4.10758 4.11544 Beta virt. eigenvalues -- 4.13034 4.13629 4.14701 4.15728 4.18236 Beta virt. eigenvalues -- 4.18876 4.19530 4.20473 4.22685 4.24694 Beta virt. eigenvalues -- 4.26806 4.27410 4.28910 4.32451 4.34622 Beta virt. eigenvalues -- 4.35650 4.37520 4.38812 4.41107 4.42316 Beta virt. eigenvalues -- 4.42977 4.43717 4.45450 4.48345 4.49541 Beta virt. eigenvalues -- 4.51590 4.53224 4.55359 4.56003 4.56885 Beta virt. eigenvalues -- 4.57690 4.58859 4.60246 4.61411 4.62894 Beta virt. eigenvalues -- 4.64544 4.65030 4.66200 4.67041 4.68761 Beta virt. eigenvalues -- 4.70909 4.71950 4.72521 4.74240 4.75671 Beta virt. eigenvalues -- 4.76603 4.78211 4.78932 4.82543 4.83943 Beta virt. eigenvalues -- 4.84171 4.84862 4.87350 4.88992 4.89819 Beta virt. eigenvalues -- 4.92498 4.93505 4.96444 4.96883 4.98564 Beta virt. eigenvalues -- 5.01112 5.02245 5.03106 5.04557 5.06177 Beta virt. eigenvalues -- 5.06842 5.08813 5.10249 5.11261 5.12105 Beta virt. eigenvalues -- 5.13827 5.15539 5.17043 5.18350 5.18548 Beta virt. eigenvalues -- 5.21877 5.22565 5.23696 5.25122 5.26172 Beta virt. eigenvalues -- 5.28424 5.29983 5.31536 5.33692 5.35186 Beta virt. eigenvalues -- 5.35846 5.38331 5.38692 5.41786 5.43890 Beta virt. eigenvalues -- 5.44972 5.46143 5.46631 5.48486 5.49880 Beta virt. eigenvalues -- 5.52325 5.55939 5.57279 5.60971 5.61398 Beta virt. eigenvalues -- 5.63049 5.66095 5.67587 5.69671 5.75015 Beta virt. eigenvalues -- 5.79650 5.81403 5.82231 5.87320 5.90044 Beta virt. eigenvalues -- 5.90397 5.91482 5.96032 5.96658 5.99372 Beta virt. eigenvalues -- 6.00144 6.01355 6.02388 6.06240 6.08046 Beta virt. eigenvalues -- 6.10472 6.10663 6.11173 6.14324 6.28240 Beta virt. eigenvalues -- 6.32572 6.36587 6.37966 6.40679 6.41677 Beta virt. eigenvalues -- 6.53727 6.55356 6.57359 6.60491 6.63582 Beta virt. eigenvalues -- 6.65269 6.66183 6.69117 6.73194 6.76182 Beta virt. eigenvalues -- 6.76323 6.77925 6.82817 6.92214 6.92919 Beta virt. eigenvalues -- 6.96586 7.09534 7.12228 7.23985 7.28169 Beta virt. eigenvalues -- 7.30122 7.40028 7.45957 7.54292 7.85274 Beta virt. eigenvalues -- 8.04584 8.42606 13.82101 16.16507 17.24583 Beta virt. eigenvalues -- 17.59901 17.81447 18.25413 18.50214 19.66037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368381 0.475944 0.006524 -0.001631 -0.076439 -0.019922 2 C 0.475944 7.198282 0.473342 0.471801 -0.580872 -0.039553 3 H 0.006524 0.473342 0.366058 0.013994 -0.016772 -0.027606 4 H -0.001631 0.471801 0.013994 0.393904 -0.069218 -0.003485 5 C -0.076439 -0.580872 -0.016772 -0.069218 6.466176 -0.496620 6 C -0.019922 -0.039553 -0.027606 -0.003485 -0.496620 6.393519 7 H -0.005807 -0.036967 -0.013984 0.001769 -0.132204 0.451858 8 H -0.022596 -0.125331 -0.006081 -0.007137 -0.031487 0.388303 9 C 0.007174 0.024458 0.005694 -0.001512 0.178540 -0.083639 10 H 0.000329 -0.000579 -0.000011 -0.000480 0.041982 -0.027023 11 H 0.000259 0.009608 0.001487 0.000654 -0.011634 -0.118261 12 C -0.001069 -0.000080 0.002608 0.001278 -0.051789 0.085907 13 H -0.000230 0.001796 0.000026 0.000180 0.015994 -0.010955 14 H -0.000621 -0.002458 0.000481 0.000729 -0.004716 -0.021270 15 H 0.000011 0.000577 0.000100 -0.000033 -0.021515 0.013284 16 C -0.000665 -0.196900 -0.027577 -0.035683 -0.827989 0.037360 17 H -0.004604 -0.043159 -0.008007 -0.002192 -0.044817 0.022396 18 H 0.002936 0.028871 0.002889 -0.004090 -0.013305 -0.084611 19 H 0.000070 -0.063559 -0.008218 -0.014934 -0.184827 0.025981 20 O 0.009065 -0.016723 -0.011917 -0.020748 -0.318850 0.128288 21 O 0.015761 -0.000404 -0.004378 0.002925 -0.135999 0.020013 7 8 9 10 11 12 1 H -0.005807 -0.022596 0.007174 0.000329 0.000259 -0.001069 2 C -0.036967 -0.125331 0.024458 -0.000579 0.009608 -0.000080 3 H -0.013984 -0.006081 0.005694 -0.000011 0.001487 0.002608 4 H 0.001769 -0.007137 -0.001512 -0.000480 0.000654 0.001278 5 C -0.132204 -0.031487 0.178540 0.041982 -0.011634 -0.051789 6 C 0.451858 0.388303 -0.083639 -0.027023 -0.118261 0.085907 7 H 0.672430 -0.070015 -0.179100 -0.012294 -0.028869 0.015857 8 H -0.070015 0.541348 -0.033608 0.006162 -0.026292 -0.006194 9 C -0.179100 -0.033608 5.741025 0.469206 0.477484 -0.043438 10 H -0.012294 0.006162 0.469206 0.414822 -0.028778 0.011431 11 H -0.028869 -0.026292 0.477484 -0.028778 0.585557 -0.101778 12 C 0.015857 -0.006194 -0.043438 0.011431 -0.101778 5.844236 13 H 0.002532 -0.002419 0.029031 0.005487 -0.014882 0.404903 14 H 0.001500 0.002149 0.002212 -0.000132 0.006070 0.339607 15 H 0.001348 0.000612 -0.055585 -0.009762 -0.009837 0.456446 16 C 0.039231 0.044144 -0.058317 -0.011202 -0.001525 -0.018903 17 H -0.003120 0.012783 -0.010598 -0.002150 -0.002111 -0.001215 18 H -0.002437 -0.002515 -0.000557 -0.006213 0.000411 -0.001182 19 H 0.007187 0.001935 0.007419 0.002521 -0.000352 -0.001733 20 O 0.005842 0.006795 -0.022250 -0.005287 -0.000159 0.001765 21 O 0.018050 -0.029668 -0.011073 -0.002495 0.001865 0.012613 13 14 15 16 17 18 1 H -0.000230 -0.000621 0.000011 -0.000665 -0.004604 0.002936 2 C 0.001796 -0.002458 0.000577 -0.196900 -0.043159 0.028871 3 H 0.000026 0.000481 0.000100 -0.027577 -0.008007 0.002889 4 H 0.000180 0.000729 -0.000033 -0.035683 -0.002192 -0.004090 5 C 0.015994 -0.004716 -0.021515 -0.827989 -0.044817 -0.013305 6 C -0.010955 -0.021270 0.013284 0.037360 0.022396 -0.084611 7 H 0.002532 0.001500 0.001348 0.039231 -0.003120 -0.002437 8 H -0.002419 0.002149 0.000612 0.044144 0.012783 -0.002515 9 C 0.029031 0.002212 -0.055585 -0.058317 -0.010598 -0.000557 10 H 0.005487 -0.000132 -0.009762 -0.011202 -0.002150 -0.006213 11 H -0.014882 0.006070 -0.009837 -0.001525 -0.002111 0.000411 12 C 0.404903 0.339607 0.456446 -0.018903 -0.001215 -0.001182 13 H 0.355243 0.004840 -0.001740 -0.002939 -0.000047 0.000379 14 H 0.004840 0.369375 -0.014568 -0.005725 -0.000672 0.001351 15 H -0.001740 -0.014568 0.413033 0.004345 0.000033 -0.000284 16 C -0.002939 -0.005725 0.004345 6.965307 0.411075 0.326817 17 H -0.000047 -0.000672 0.000033 0.411075 0.384087 -0.030347 18 H 0.000379 0.001351 -0.000284 0.326817 -0.030347 0.471882 19 H -0.000452 -0.003203 0.000312 0.583925 -0.000304 -0.036950 20 O -0.003781 0.006610 0.001011 0.073853 -0.003851 0.025863 21 O -0.003538 0.005984 0.003574 0.019027 0.000675 -0.005958 19 20 21 1 H 0.000070 0.009065 0.015761 2 C -0.063559 -0.016723 -0.000404 3 H -0.008218 -0.011917 -0.004378 4 H -0.014934 -0.020748 0.002925 5 C -0.184827 -0.318850 -0.135999 6 C 0.025981 0.128288 0.020013 7 H 0.007187 0.005842 0.018050 8 H 0.001935 0.006795 -0.029668 9 C 0.007419 -0.022250 -0.011073 10 H 0.002521 -0.005287 -0.002495 11 H -0.000352 -0.000159 0.001865 12 C -0.001733 0.001765 0.012613 13 H -0.000452 -0.003781 -0.003538 14 H -0.003203 0.006610 0.005984 15 H 0.000312 0.001011 0.003574 16 C 0.583925 0.073853 0.019027 17 H -0.000304 -0.003851 0.000675 18 H -0.036950 0.025863 -0.005958 19 H 0.503286 0.031257 -0.003523 20 O 0.031257 8.760075 -0.327349 21 O -0.003523 -0.327349 8.872477 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000166 -0.003081 -0.001112 0.001911 -0.005532 0.002152 2 C -0.003081 0.002317 0.001870 0.002929 -0.008571 0.011389 3 H -0.001112 0.001870 0.002357 -0.004429 0.009192 0.001031 4 H 0.001911 0.002929 -0.004429 0.004893 -0.014230 0.000345 5 C -0.005532 -0.008571 0.009192 -0.014230 -0.028092 0.043717 6 C 0.002152 0.011389 0.001031 0.000345 0.043717 0.006825 7 H 0.005467 0.014030 -0.006766 0.002605 -0.030696 -0.010992 8 H -0.003497 -0.004907 0.002541 -0.001310 0.022387 -0.010202 9 C 0.000117 -0.000714 -0.000181 0.000233 -0.004909 -0.003995 10 H -0.000127 -0.000706 0.000041 0.000014 -0.004700 0.004852 11 H 0.000038 0.000246 -0.000061 0.000043 0.005446 -0.003728 12 C -0.000099 0.001418 0.000165 -0.000159 -0.001271 0.003984 13 H -0.000050 -0.000362 0.000022 -0.000056 0.001587 -0.000518 14 H 0.000049 0.000318 -0.000055 0.000031 0.002882 -0.002345 15 H 0.000025 0.000517 0.000049 0.000017 -0.002922 0.000534 16 C 0.002431 0.003671 -0.004081 0.003511 -0.014196 -0.008180 17 H 0.000122 -0.000921 0.000091 -0.000386 0.006838 -0.002104 18 H -0.000293 -0.002118 0.000697 -0.000607 0.004761 0.000538 19 H 0.000814 0.004897 -0.002049 0.002777 -0.017717 -0.000935 20 O 0.001121 -0.015692 -0.001121 0.006733 0.011580 -0.017728 21 O -0.005062 -0.006616 0.002247 -0.004887 0.026670 -0.007666 7 8 9 10 11 12 1 H 0.005467 -0.003497 0.000117 -0.000127 0.000038 -0.000099 2 C 0.014030 -0.004907 -0.000714 -0.000706 0.000246 0.001418 3 H -0.006766 0.002541 -0.000181 0.000041 -0.000061 0.000165 4 H 0.002605 -0.001310 0.000233 0.000014 0.000043 -0.000159 5 C -0.030696 0.022387 -0.004909 -0.004700 0.005446 -0.001271 6 C -0.010992 -0.010202 -0.003995 0.004852 -0.003728 0.003984 7 H 0.076239 -0.034130 -0.008298 -0.003618 -0.005340 0.001393 8 H -0.034130 0.019871 0.002955 0.002289 0.003003 -0.001676 9 C -0.008298 0.002955 0.011797 -0.001543 0.001827 -0.007500 10 H -0.003618 0.002289 -0.001543 0.000358 0.002199 -0.000146 11 H -0.005340 0.003003 0.001827 0.002199 0.000153 -0.001352 12 C 0.001393 -0.001676 -0.007500 -0.000146 -0.001352 0.019490 13 H -0.000863 0.000684 0.001410 0.000222 0.000363 -0.003302 14 H -0.000708 0.000429 0.001425 0.001352 -0.000064 -0.001526 15 H 0.001745 -0.001766 -0.000895 -0.002088 -0.001581 0.000394 16 C 0.002968 -0.002386 0.000531 0.000297 -0.000353 0.000458 17 H -0.001668 0.000011 0.000494 0.000783 0.000061 0.000018 18 H -0.003415 0.001168 0.001287 -0.000207 0.000252 -0.000541 19 H 0.002832 -0.001032 -0.000042 -0.000212 -0.000028 -0.000122 20 O -0.007777 0.008626 0.002745 0.001730 0.000538 -0.005686 21 O 0.005183 -0.007393 0.001097 -0.000072 -0.001064 0.001276 13 14 15 16 17 18 1 H -0.000050 0.000049 0.000025 0.002431 0.000122 -0.000293 2 C -0.000362 0.000318 0.000517 0.003671 -0.000921 -0.002118 3 H 0.000022 -0.000055 0.000049 -0.004081 0.000091 0.000697 4 H -0.000056 0.000031 0.000017 0.003511 -0.000386 -0.000607 5 C 0.001587 0.002882 -0.002922 -0.014196 0.006838 0.004761 6 C -0.000518 -0.002345 0.000534 -0.008180 -0.002104 0.000538 7 H -0.000863 -0.000708 0.001745 0.002968 -0.001668 -0.003415 8 H 0.000684 0.000429 -0.001766 -0.002386 0.000011 0.001168 9 C 0.001410 0.001425 -0.000895 0.000531 0.000494 0.001287 10 H 0.000222 0.001352 -0.002088 0.000297 0.000783 -0.000207 11 H 0.000363 -0.000064 -0.001581 -0.000353 0.000061 0.000252 12 C -0.003302 -0.001526 0.000394 0.000458 0.000018 -0.000541 13 H -0.002137 0.001120 -0.003069 -0.000181 0.000058 0.000075 14 H 0.001120 0.000017 -0.003010 -0.000261 -0.000014 0.000456 15 H -0.003069 -0.003010 0.012519 0.000553 -0.000080 -0.000154 16 C -0.000181 -0.000261 0.000553 0.015415 -0.004875 -0.002144 17 H 0.000058 -0.000014 -0.000080 -0.004875 -0.001993 0.004427 18 H 0.000075 0.000456 -0.000154 -0.002144 0.004427 0.000788 19 H -0.000088 -0.000071 0.000078 0.005291 -0.001514 -0.004772 20 O 0.000312 0.001674 -0.003476 0.006816 0.000710 0.000544 21 O -0.000065 -0.001841 0.002575 -0.000087 -0.000087 -0.000342 19 20 21 1 H 0.000814 0.001121 -0.005062 2 C 0.004897 -0.015692 -0.006616 3 H -0.002049 -0.001121 0.002247 4 H 0.002777 0.006733 -0.004887 5 C -0.017717 0.011580 0.026670 6 C -0.000935 -0.017728 -0.007666 7 H 0.002832 -0.007777 0.005183 8 H -0.001032 0.008626 -0.007393 9 C -0.000042 0.002745 0.001097 10 H -0.000212 0.001730 -0.000072 11 H -0.000028 0.000538 -0.001064 12 C -0.000122 -0.005686 0.001276 13 H -0.000088 0.000312 -0.000065 14 H -0.000071 0.001674 -0.001841 15 H 0.000078 -0.003476 0.002575 16 C 0.005291 0.006816 -0.000087 17 H -0.001514 0.000710 -0.000087 18 H -0.004772 0.000544 -0.000342 19 H 0.009600 0.004266 -0.000398 20 O 0.004266 0.478656 -0.179642 21 O -0.000398 -0.179642 0.875787 Mulliken charges and spin densities: 1 2 1 H 0.247130 -0.004440 2 C -1.578093 -0.000085 3 H 0.251349 0.000449 4 H 0.273911 -0.000021 5 C 2.316360 0.002225 6 C -0.633964 0.006976 7 H 0.267193 -0.001809 8 H 0.359113 -0.004336 9 C -0.442564 -0.002160 10 H 0.154466 0.000721 11 H 0.261083 0.000598 12 C -0.949270 0.005216 13 H 0.220572 -0.004839 14 H 0.312458 -0.000142 15 H 0.218640 -0.000036 16 C -1.317659 0.005197 17 H 0.326146 -0.000030 18 H 0.327050 0.000398 19 H 0.154162 0.001576 20 O -0.319508 0.294929 21 O -0.448578 0.699613 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.805702 -0.004097 5 C 2.316360 0.002225 6 C -0.007657 0.000831 9 C -0.027014 -0.000841 12 C -0.197599 0.000198 16 C -0.510301 0.007142 20 O -0.319508 0.294929 21 O -0.448578 0.699613 Electronic spatial extent (au): = 1050.9200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0038 Y= -2.8636 Z= -0.4845 Tot= 2.9043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1244 YY= -54.7121 ZZ= -50.5170 XY= -1.9418 XZ= 0.1700 YZ= -0.8244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3268 YY= -3.2609 ZZ= 0.9341 XY= -1.9418 XZ= 0.1700 YZ= -0.8244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7657 YYY= -1.5636 ZZZ= 1.7580 XYY= -0.2319 XXY= 2.5570 XXZ= 1.0810 XZZ= 1.9226 YZZ= 2.2879 YYZ= -1.2549 XYZ= 0.1482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.8207 YYYY= -400.6409 ZZZZ= -253.7295 XXXY= 10.6779 XXXZ= 6.8196 YYYX= -2.3973 YYYZ= 0.9975 ZZZX= 3.4632 ZZZY= 0.3720 XXYY= -194.0531 XXZZ= -165.9074 YYZZ= -106.1415 XXYZ= -0.5110 YYXZ= -0.9236 ZZXY= 2.1333 N-N= 4.219632296120D+02 E-N=-1.746048460657D+03 KE= 3.844834437018D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.40502 -0.14452 -0.13510 2 C(13) 0.00311 3.49173 1.24594 1.16472 3 H(1) -0.00041 -1.84586 -0.65865 -0.61571 4 H(1) -0.00026 -1.16109 -0.41431 -0.38730 5 C(13) -0.00962 -10.81315 -3.85840 -3.60688 6 C(13) 0.00264 2.97154 1.06032 0.99120 7 H(1) -0.00036 -1.58963 -0.56722 -0.53024 8 H(1) -0.00020 -0.90064 -0.32137 -0.30042 9 C(13) -0.00043 -0.47895 -0.17090 -0.15976 10 H(1) 0.00031 1.36526 0.48716 0.45540 11 H(1) 0.00037 1.66956 0.59574 0.55690 12 C(13) -0.00023 -0.26037 -0.09291 -0.08685 13 H(1) 0.00005 0.21136 0.07542 0.07050 14 H(1) 0.00019 0.84458 0.30137 0.28172 15 H(1) -0.00006 -0.28831 -0.10288 -0.09617 16 C(13) -0.00107 -1.19953 -0.42802 -0.40012 17 H(1) -0.00046 -2.03691 -0.72682 -0.67944 18 H(1) -0.00012 -0.53144 -0.18963 -0.17727 19 H(1) -0.00007 -0.32182 -0.11483 -0.10735 20 O(17) 0.04055 -24.58223 -8.77155 -8.19975 21 O(17) 0.04038 -24.47971 -8.73497 -8.16555 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001784 0.000299 0.001485 2 Atom 0.003848 -0.003672 -0.000176 3 Atom -0.001764 0.003621 -0.001857 4 Atom 0.005450 -0.000012 -0.005438 5 Atom -0.007522 0.013260 -0.005738 6 Atom -0.005004 -0.004019 0.009023 7 Atom -0.003103 0.003323 -0.000220 8 Atom -0.005854 0.001276 0.004578 9 Atom 0.001810 0.000973 -0.002783 10 Atom 0.000311 0.001811 -0.002122 11 Atom 0.001051 -0.000052 -0.000999 12 Atom 0.005992 -0.004000 -0.001992 13 Atom 0.009513 -0.004417 -0.005097 14 Atom 0.008766 -0.004791 -0.003975 15 Atom 0.003203 -0.001435 -0.001768 16 Atom -0.003868 0.008774 -0.004906 17 Atom -0.002248 0.004713 -0.002465 18 Atom -0.003459 0.005508 -0.002048 19 Atom -0.003404 0.005114 -0.001710 20 Atom 1.628099 -0.810958 -0.817141 21 Atom 2.912924 -1.494212 -1.418712 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006871 -0.007436 0.006434 2 Atom -0.006181 -0.017041 0.004047 3 Atom -0.002976 -0.001921 0.003006 4 Atom -0.007720 -0.001291 0.001059 5 Atom -0.000835 -0.000051 0.006064 6 Atom 0.002897 0.016198 0.004279 7 Atom 0.000836 0.001051 0.004379 8 Atom 0.005848 0.006814 0.009274 9 Atom 0.004351 0.002159 0.001226 10 Atom 0.003248 0.000145 0.000162 11 Atom 0.002325 0.001536 0.001214 12 Atom 0.002679 0.001611 -0.001836 13 Atom 0.001743 0.001835 -0.000314 14 Atom 0.004395 -0.004956 -0.001817 15 Atom 0.001580 -0.000459 -0.000293 16 Atom 0.000078 -0.000003 -0.003183 17 Atom -0.000052 0.000025 -0.000817 18 Atom 0.003219 -0.001568 -0.005285 19 Atom -0.002956 0.001550 -0.005105 20 Atom 0.045825 0.286308 0.047498 21 Atom 0.098682 0.522251 0.034600 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0083 -4.441 -1.585 -1.481 0.8399 0.3803 0.3873 1 H(1) Bbb -0.0056 -2.971 -1.060 -0.991 -0.0158 0.7303 -0.6829 Bcc 0.0139 7.412 2.645 2.473 -0.5425 0.5674 0.6194 Baa -0.0154 -2.072 -0.739 -0.691 0.6772 0.1053 0.7282 2 C(13) Bbb -0.0057 -0.767 -0.274 -0.256 0.1395 0.9534 -0.2676 Bcc 0.0212 2.838 1.013 0.947 0.7225 -0.2828 -0.6310 Baa -0.0037 -1.992 -0.711 -0.664 0.6770 -0.0267 0.7355 3 H(1) Bbb -0.0027 -1.447 -0.516 -0.483 0.6221 0.5546 -0.5526 Bcc 0.0064 3.439 1.227 1.147 -0.3932 0.8317 0.3921 Baa -0.0057 -3.028 -1.080 -1.010 -0.2183 -0.4586 0.8614 4 H(1) Bbb -0.0054 -2.882 -1.028 -0.961 0.5413 0.6776 0.4979 Bcc 0.0111 5.909 2.109 1.971 0.8120 -0.5749 -0.1003 Baa -0.0077 -1.035 -0.369 -0.345 0.7464 0.2121 -0.6308 5 C(13) Bbb -0.0073 -0.985 -0.352 -0.329 0.6645 -0.1861 0.7237 Bcc 0.0151 2.021 0.721 0.674 -0.0361 0.9594 0.2798 Baa -0.0156 -2.099 -0.749 -0.700 0.8364 -0.0067 -0.5481 6 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 -0.1065 0.9789 -0.1745 Bcc 0.0207 2.783 0.993 0.928 0.5377 0.2043 0.8180 Baa -0.0036 -1.935 -0.691 -0.646 0.7443 0.2896 -0.6018 7 H(1) Bbb -0.0028 -1.505 -0.537 -0.502 0.6544 -0.4959 0.5708 Bcc 0.0064 3.440 1.228 1.147 0.1331 0.8186 0.5587 Baa -0.0095 -5.091 -1.816 -1.698 0.9247 -0.2685 -0.2699 8 H(1) Bbb -0.0065 -3.463 -1.236 -1.155 0.0294 0.7571 -0.6526 Bcc 0.0160 8.553 3.052 2.853 0.3796 0.5955 0.7080 Baa -0.0038 -0.506 -0.181 -0.169 -0.5242 0.2721 0.8069 9 C(13) Bbb -0.0026 -0.353 -0.126 -0.118 -0.4460 0.7195 -0.5324 Bcc 0.0064 0.859 0.307 0.287 0.7254 0.6390 0.2558 Baa -0.0023 -1.213 -0.433 -0.405 0.7815 -0.6180 -0.0854 10 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.0463 -0.0792 0.9958 Bcc 0.0044 2.348 0.838 0.783 0.6222 0.7822 0.0333 Baa -0.0019 -1.008 -0.360 -0.336 -0.6227 0.7824 0.0079 11 H(1) Bbb -0.0018 -0.968 -0.345 -0.323 -0.2961 -0.2451 0.9232 Bcc 0.0037 1.976 0.705 0.659 0.7242 0.5726 0.3843 Baa -0.0059 -0.793 -0.283 -0.265 -0.2541 0.8315 0.4941 12 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 -0.0021 -0.5113 0.8594 Bcc 0.0068 0.914 0.326 0.305 0.9672 0.2173 0.1317 Baa -0.0056 -2.988 -1.066 -0.997 -0.1594 0.4655 0.8706 13 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 -0.0471 0.8772 -0.4777 Bcc 0.0099 5.303 1.892 1.769 0.9861 0.1172 0.1179 Baa -0.0063 -3.350 -1.195 -1.117 -0.0966 0.8720 0.4799 14 H(1) Bbb -0.0055 -2.959 -1.056 -0.987 0.4078 -0.4052 0.8183 Bcc 0.0118 6.308 2.251 2.104 0.9080 0.2748 -0.3164 Baa -0.0020 -1.080 -0.385 -0.360 -0.1910 0.7980 0.5716 15 H(1) Bbb -0.0017 -0.916 -0.327 -0.306 0.2448 -0.5252 0.8150 Bcc 0.0037 1.996 0.712 0.666 0.9506 0.2955 -0.0950 Baa -0.0056 -0.753 -0.269 -0.251 -0.0080 0.2161 0.9763 16 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 1.0000 -0.0039 0.0091 Bcc 0.0095 1.272 0.454 0.424 0.0057 0.9764 -0.2160 Baa -0.0026 -1.365 -0.487 -0.455 -0.0626 0.1110 0.9918 17 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.9980 0.0146 0.0614 Bcc 0.0048 2.564 0.915 0.855 -0.0077 0.9937 -0.1117 Baa -0.0048 -2.553 -0.911 -0.852 -0.2221 0.4994 0.8374 18 H(1) Bbb -0.0045 -2.375 -0.847 -0.792 0.9365 -0.1298 0.3258 Bcc 0.0092 4.928 1.758 1.644 0.2714 0.8566 -0.4389 Baa -0.0044 -2.371 -0.846 -0.791 0.1951 0.5083 0.8388 19 H(1) Bbb -0.0043 -2.302 -0.822 -0.768 0.9444 0.1334 -0.3005 Bcc 0.0088 4.673 1.667 1.559 -0.2647 0.8508 -0.4540 Baa -0.8772 63.472 22.648 21.172 -0.0857 -0.5409 0.8367 20 O(17) Bbb -0.7850 56.806 20.270 18.948 -0.0795 0.8409 0.5354 Bcc 1.6622 -120.277 -42.918 -40.120 0.9931 0.0206 0.1151 Baa -1.5127 109.458 39.057 36.511 0.0500 0.8146 -0.5779 21 O(17) Bbb -1.4646 105.980 37.816 35.351 -0.1094 0.5796 0.8075 Bcc 2.9773 -215.438 -76.873 -71.862 0.9927 0.0228 0.1181 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\24-Jan-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.098595 5214,0.3866000537,1.5027522248\C,-2.0790448789,-0.3388769282,0.6917334 002\H,-2.2676686789,-1.3297220507,1.1038814502\H,-2.8753140582,-0.0999 146159,-0.0126490459\C,-0.7286302481,-0.3260694259,-0.006144219\C,0.40 61304565,-0.5024151571,1.0041321963\H,0.1295859589,-1.3545189574,1.629 4132457\H,0.3961535832,0.3738181394,1.6556931067\C,1.8163625591,-0.731 2183346,0.4633420981\H,1.8389267803,-1.6403927668,-0.142005251\H,2.459 4299947,-0.9336006438,1.3224044528\C,2.4049621409,0.4306950786,-0.3293 141157\H,2.3595782862,1.3568133439,0.2452930158\H,1.8660389517,0.60348 35075,-1.2600095065\H,3.4485363293,0.2362597563,-0.5765358382\C,-0.683 2486734,-1.3123562057,-1.1583217495\H,-0.7009703137,-2.3296135517,-0.7 681194866\H,0.2207985449,-1.1880929562,-1.7517908062\H,-1.5447940969,- 1.1778287613,-1.8110655579\O,-0.5909417959,0.9836355332,-0.6885505697\ O,-0.6365203204,1.9956049427,0.1206879555\\Version=EM64L-G09RevD.01\St ate=2-A\HF=-386.8230102\S2=0.754628\S2-1=0.\S2A=0.750014\RMSD=1.967e-0 9\RMSF=3.466e-06\Dipole=-0.0172958,-1.1280254,0.1813014\Quadrupole=1.7 842723,-2.4859359,0.7016636,1.3712631,0.1381829,0.5698985\PG=C01 [X(C6 H13O2)]\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 4 days 8 hours 18 minutes 56.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 19:18:07 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: "2-mp-avtz-r05.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0985955214,0.3866000537,1.5027522248 C,0,-2.0790448789,-0.3388769282,0.6917334002 H,0,-2.2676686789,-1.3297220507,1.1038814502 H,0,-2.8753140582,-0.0999146159,-0.0126490459 C,0,-0.7286302481,-0.3260694259,-0.006144219 C,0,0.4061304565,-0.5024151571,1.0041321963 H,0,0.1295859589,-1.3545189574,1.6294132457 H,0,0.3961535832,0.3738181394,1.6556931067 C,0,1.8163625591,-0.7312183346,0.4633420981 H,0,1.8389267803,-1.6403927668,-0.142005251 H,0,2.4594299947,-0.9336006438,1.3224044528 C,0,2.4049621409,0.4306950786,-0.3293141157 H,0,2.3595782862,1.3568133439,0.2452930158 H,0,1.8660389517,0.6034835075,-1.2600095065 H,0,3.4485363293,0.2362597563,-0.5765358382 C,0,-0.6832486734,-1.3123562057,-1.1583217495 H,0,-0.7009703137,-2.3296135517,-0.7681194866 H,0,0.2207985449,-1.1880929562,-1.7517908062 H,0,-1.5447940969,-1.1778287613,-1.8110655579 O,0,-0.5909417959,0.9836355332,-0.6885505697 O,0,-0.6365203204,1.9956049427,0.1206879555 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5201 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5295 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5173 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4832 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.092 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5276 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5247 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.2965 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7354 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8087 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6375 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5084 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.5787 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5214 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7851 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 111.6969 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 107.5251 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 113.8551 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 109.6837 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 102.8165 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.2703 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1469 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.9267 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.3824 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.6314 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.868 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8689 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 107.0319 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 115.2315 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6346 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7639 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.8365 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9204 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9673 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.5845 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.1466 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.1055 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9513 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.5368 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 111.3843 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.5552 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.3791 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.4833 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.4263 calculate D2E/DX2 analytically ! ! A37 A(5,20,21) 113.5018 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 52.9536 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) -178.9792 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -66.8925 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.9299 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 61.1374 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 173.2241 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.5399 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -58.3929 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 53.6938 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 48.5906 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -64.8332 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 170.6891 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -78.2946 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 168.2816 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 43.8039 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 167.1362 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 53.7124 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -70.7653 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -69.2429 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 170.8728 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 50.2509 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 57.166 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -62.7183 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 176.6597 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 175.7404 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 55.8561 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -64.7658 calculate D2E/DX2 analytically ! ! D28 D(2,5,20,21) 60.4504 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) -60.0934 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 178.4481 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -60.126 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -174.3565 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 64.4686 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 60.7609 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -53.4697 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -174.6446 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 176.7573 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 62.5267 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -58.6482 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 53.3599 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -66.2785 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) 173.291 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 178.0093 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 58.3708 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) -62.0596 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -66.8305 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 173.531 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) 53.1006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098596 0.386600 1.502752 2 6 0 -2.079045 -0.338877 0.691733 3 1 0 -2.267669 -1.329722 1.103881 4 1 0 -2.875314 -0.099915 -0.012649 5 6 0 -0.728630 -0.326069 -0.006144 6 6 0 0.406130 -0.502415 1.004132 7 1 0 0.129586 -1.354519 1.629413 8 1 0 0.396154 0.373818 1.655693 9 6 0 1.816363 -0.731218 0.463342 10 1 0 1.838927 -1.640393 -0.142005 11 1 0 2.459430 -0.933601 1.322404 12 6 0 2.404962 0.430695 -0.329314 13 1 0 2.359578 1.356813 0.245293 14 1 0 1.866039 0.603484 -1.260010 15 1 0 3.448536 0.236260 -0.576536 16 6 0 -0.683249 -1.312356 -1.158322 17 1 0 -0.700970 -2.329614 -0.768119 18 1 0 0.220799 -1.188093 -1.751791 19 1 0 -1.544794 -1.177829 -1.811066 20 8 0 -0.590942 0.983636 -0.688551 21 8 0 -0.636520 1.995605 0.120688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088325 0.000000 3 H 1.770154 1.089596 0.000000 4 H 1.770997 1.089634 1.768700 0.000000 5 C 2.159044 1.520137 2.146652 2.158574 0.000000 6 C 2.704186 2.510067 2.800641 3.458862 1.529522 7 H 2.830606 2.605537 2.454308 3.646892 2.114070 8 H 2.499465 2.750229 3.209750 3.702741 2.125249 9 C 4.201998 3.921772 4.177057 4.757829 2.619456 10 H 4.724194 4.211836 4.302659 4.961237 2.887603 11 H 4.748795 4.620519 4.748697 5.562094 3.506831 12 C 4.862144 4.662735 5.194863 5.316309 3.239835 13 H 4.732635 4.772426 5.419046 5.439916 3.525953 14 H 4.837170 4.501225 5.139339 4.952889 3.027962 15 H 5.925936 5.700302 6.160446 6.357835 4.253267 16 C 3.459910 2.513685 2.761929 2.754584 1.517344 17 H 3.806315 2.827241 2.637938 3.204694 2.143726 18 H 4.295497 3.461395 3.790434 3.714116 2.166052 19 H 3.706146 2.693189 3.007081 2.483241 2.156237 20 O 2.726037 2.422535 3.372810 2.617113 1.483227 21 O 2.576172 2.802994 3.832116 3.069394 2.326960 6 7 8 9 10 6 C 0.000000 7 H 1.092490 0.000000 8 H 1.091978 1.748971 0.000000 9 C 1.527599 2.143231 2.158657 0.000000 10 H 2.159058 2.478204 3.061104 1.092498 0.000000 11 H 2.122088 2.387383 2.465266 1.092008 1.740424 12 C 2.577616 3.492984 2.824677 1.524728 2.155200 13 H 2.801522 3.773589 2.609702 2.168526 3.066647 14 H 2.912161 3.898436 3.273321 2.180330 2.507120 15 H 3.507191 4.290946 3.784020 2.163643 2.510276 16 C 2.553225 2.904125 3.453545 3.035716 2.738955 17 H 2.775825 2.718234 3.793032 3.226194 2.705203 18 H 2.845982 3.386526 3.752501 2.767918 2.326870 19 H 3.491078 3.830361 4.265361 4.082862 3.801223 20 O 2.463265 3.370324 2.615667 3.172175 3.617803 21 O 2.847402 3.753199 2.460254 3.683695 4.406509 11 12 13 14 15 11 H 0.000000 12 C 2.142999 0.000000 13 H 2.533009 1.090838 0.000000 14 H 3.063267 1.089260 1.754144 0.000000 15 H 2.439852 1.089941 1.765467 1.762466 0.000000 16 C 4.021677 3.641775 4.284086 3.190556 4.450655 17 H 4.038226 4.178357 4.897316 3.928683 4.882501 18 H 3.811419 3.068303 3.878050 2.481615 3.718642 19 H 5.090392 4.514810 5.088924 3.887225 5.334516 20 O 4.126076 3.067611 3.117193 2.551046 4.109562 21 O 4.428236 3.449936 3.065973 3.179171 4.502122 16 17 18 19 20 16 C 0.000000 17 H 1.089672 0.000000 18 H 1.088553 1.766447 0.000000 19 H 1.089235 1.768158 1.766617 0.000000 20 O 2.345375 3.316030 2.550648 2.615684 0.000000 21 O 3.546922 4.416067 3.791715 3.824567 1.296544 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.124059 0.359286 -1.469128 2 6 0 2.082916 -0.372363 -0.664487 3 1 0 2.257573 -1.363084 -1.083040 4 1 0 2.876169 -0.153902 0.049884 5 6 0 0.725883 -0.340458 0.019809 6 6 0 -0.401507 -0.487568 -1.003318 7 1 0 -0.134223 -1.339438 -1.632931 8 1 0 -0.368808 0.393670 -1.647342 9 6 0 -1.821160 -0.694830 -0.478736 10 1 0 -1.866573 -1.608390 0.118674 11 1 0 -2.458991 -0.878264 -1.345919 12 6 0 -2.396470 0.471149 0.317697 13 1 0 -2.328247 1.400977 -0.248602 14 1 0 -1.864037 0.626322 1.255207 15 1 0 -3.445909 0.293919 0.552727 16 6 0 0.650642 -1.335199 1.163122 17 1 0 0.653726 -2.349362 0.764565 18 1 0 -0.257011 -1.199214 1.748462 19 1 0 1.507773 -1.221927 1.825638 20 8 0 0.605220 0.965894 0.711798 21 8 0 0.677615 1.983484 -0.088388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5705548 1.6602478 1.3645612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 421.9778929404 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 421.9632296120 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r05.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) = -386.823010169 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0061 = 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: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.14259388D+03 **** Warning!!: The largest beta MO coefficient is 0.13851224D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.72D+01 1.57D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 8.12D+00 5.15D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 5.65D-01 1.27D-01. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 1.23D-02 1.41D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 1.72D-04 1.24D-03. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 1.44D-06 9.09D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 1.33D-08 9.11D-06. 32 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 1.25D-10 6.55D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.12D-12 6.47D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.22D-14 6.38D-09. 1 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.74D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.66D-15 Solved reduced A of dimension 480 with 66 vectors. Isotropic polarizability for W= 0.000000 83.26 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36370 -19.31388 -10.36087 -10.28927 -10.28809 Alpha occ. eigenvalues -- -10.28559 -10.28394 -10.26892 -1.30032 -0.99131 Alpha occ. eigenvalues -- -0.89974 -0.86306 -0.80604 -0.78858 -0.70593 Alpha occ. eigenvalues -- -0.66015 -0.59975 -0.59756 -0.58041 -0.55359 Alpha occ. eigenvalues -- -0.53010 -0.51240 -0.50128 -0.48983 -0.48086 Alpha occ. eigenvalues -- -0.47583 -0.45527 -0.44012 -0.42490 -0.41366 Alpha occ. eigenvalues -- -0.41038 -0.35752 -0.35303 Alpha virt. eigenvalues -- 0.02818 0.03523 0.03647 0.04250 0.05240 Alpha virt. eigenvalues -- 0.05562 0.05634 0.05973 0.06710 0.07562 Alpha virt. eigenvalues -- 0.08000 0.08285 0.08596 0.10190 0.11029 Alpha virt. eigenvalues -- 0.11172 0.11394 0.12201 0.12588 0.12858 Alpha virt. eigenvalues -- 0.13249 0.13349 0.14029 0.14440 0.14829 Alpha virt. eigenvalues -- 0.14995 0.15156 0.15614 0.16398 0.16921 Alpha virt. eigenvalues -- 0.17206 0.18020 0.18599 0.18875 0.19542 Alpha virt. eigenvalues -- 0.20078 0.20511 0.21400 0.22206 0.22313 Alpha virt. eigenvalues -- 0.22983 0.23498 0.23900 0.24626 0.25216 Alpha virt. eigenvalues -- 0.25325 0.26054 0.26916 0.26990 0.27310 Alpha virt. eigenvalues -- 0.27565 0.28548 0.29220 0.29504 0.29961 Alpha virt. eigenvalues -- 0.30231 0.31166 0.31407 0.32304 0.32796 Alpha virt. eigenvalues -- 0.33049 0.33259 0.33950 0.34328 0.35096 Alpha virt. eigenvalues -- 0.35393 0.35812 0.36398 0.36921 0.37162 Alpha virt. eigenvalues -- 0.37707 0.38005 0.38333 0.38973 0.39172 Alpha virt. eigenvalues -- 0.39709 0.40210 0.40640 0.40853 0.41111 Alpha virt. eigenvalues -- 0.41854 0.41984 0.42525 0.43037 0.43666 Alpha virt. eigenvalues -- 0.43680 0.44728 0.45064 0.45732 0.46232 Alpha virt. eigenvalues -- 0.46511 0.47098 0.47387 0.47910 0.48546 Alpha virt. eigenvalues -- 0.48881 0.49349 0.49861 0.50720 0.51503 Alpha virt. eigenvalues -- 0.51665 0.52533 0.53013 0.53270 0.53506 Alpha virt. eigenvalues -- 0.53954 0.54414 0.55114 0.55283 0.55680 Alpha virt. eigenvalues -- 0.56352 0.56748 0.57790 0.58055 0.58961 Alpha virt. eigenvalues -- 0.59255 0.60248 0.60312 0.61334 0.61626 Alpha virt. eigenvalues -- 0.61881 0.62795 0.63005 0.63545 0.64419 Alpha virt. eigenvalues -- 0.65162 0.65352 0.66764 0.67804 0.68249 Alpha virt. eigenvalues -- 0.69173 0.69441 0.69827 0.70948 0.71932 Alpha virt. eigenvalues -- 0.73148 0.73330 0.73955 0.74673 0.75836 Alpha virt. eigenvalues -- 0.76491 0.77365 0.77501 0.77970 0.79035 Alpha virt. eigenvalues -- 0.79185 0.79968 0.80690 0.81222 0.81749 Alpha virt. eigenvalues -- 0.82194 0.82691 0.83410 0.83733 0.84475 Alpha virt. eigenvalues -- 0.85563 0.85756 0.86260 0.87140 0.87661 Alpha virt. eigenvalues -- 0.87898 0.89028 0.89455 0.89565 0.90333 Alpha virt. eigenvalues -- 0.90856 0.91677 0.92039 0.92584 0.93392 Alpha virt. eigenvalues -- 0.94253 0.94861 0.95035 0.96197 0.97093 Alpha virt. eigenvalues -- 0.97679 0.97995 0.98212 0.99091 0.99622 Alpha virt. eigenvalues -- 1.00088 1.00955 1.01600 1.01962 1.03155 Alpha virt. eigenvalues -- 1.04029 1.04247 1.05327 1.05406 1.06142 Alpha virt. eigenvalues -- 1.07536 1.08108 1.09340 1.09986 1.10483 Alpha virt. eigenvalues -- 1.10742 1.11681 1.12366 1.13228 1.13456 Alpha virt. eigenvalues -- 1.13823 1.14558 1.15230 1.16219 1.16905 Alpha virt. eigenvalues -- 1.17254 1.17718 1.18737 1.19174 1.20212 Alpha virt. eigenvalues -- 1.21347 1.21669 1.22374 1.22891 1.23407 Alpha virt. eigenvalues -- 1.24291 1.25725 1.26339 1.26439 1.26995 Alpha virt. eigenvalues -- 1.28175 1.29824 1.30460 1.31227 1.31620 Alpha virt. eigenvalues -- 1.32407 1.32794 1.33383 1.35384 1.36006 Alpha virt. eigenvalues -- 1.37311 1.38182 1.38554 1.39028 1.39723 Alpha virt. eigenvalues -- 1.40357 1.40839 1.42188 1.42413 1.44338 Alpha virt. eigenvalues -- 1.45061 1.45193 1.45994 1.47057 1.47086 Alpha virt. eigenvalues -- 1.48525 1.49188 1.50246 1.50859 1.51498 Alpha virt. eigenvalues -- 1.51912 1.52283 1.52853 1.54347 1.55058 Alpha virt. eigenvalues -- 1.55253 1.56717 1.56996 1.57322 1.58595 Alpha virt. eigenvalues -- 1.58804 1.60531 1.60932 1.60974 1.61654 Alpha virt. eigenvalues -- 1.62214 1.63003 1.64214 1.64354 1.65007 Alpha virt. eigenvalues -- 1.65501 1.65683 1.66668 1.67061 1.67433 Alpha virt. eigenvalues -- 1.68480 1.69493 1.70605 1.71521 1.71999 Alpha virt. eigenvalues -- 1.72946 1.73892 1.74078 1.74382 1.75703 Alpha virt. eigenvalues -- 1.76920 1.77332 1.78427 1.78882 1.79388 Alpha virt. eigenvalues -- 1.79882 1.80809 1.81342 1.81826 1.83664 Alpha virt. eigenvalues -- 1.84749 1.85608 1.85899 1.86465 1.87193 Alpha virt. eigenvalues -- 1.88940 1.89632 1.90713 1.92025 1.92381 Alpha virt. eigenvalues -- 1.93323 1.93490 1.94756 1.95671 1.95976 Alpha virt. eigenvalues -- 1.97598 1.97894 2.00714 2.01039 2.01405 Alpha virt. eigenvalues -- 2.01715 2.03018 2.03590 2.04461 2.05429 Alpha virt. eigenvalues -- 2.07482 2.08202 2.09009 2.11085 2.11385 Alpha virt. eigenvalues -- 2.12798 2.14006 2.14998 2.15470 2.16126 Alpha virt. eigenvalues -- 2.16287 2.16978 2.18941 2.19422 2.20513 Alpha virt. eigenvalues -- 2.21408 2.23112 2.23928 2.24850 2.25301 Alpha virt. eigenvalues -- 2.26522 2.27367 2.28242 2.29401 2.30839 Alpha virt. eigenvalues -- 2.31382 2.32439 2.32777 2.34496 2.35138 Alpha virt. eigenvalues -- 2.36009 2.37853 2.39036 2.40052 2.41130 Alpha virt. eigenvalues -- 2.42476 2.44137 2.44756 2.47302 2.49625 Alpha virt. eigenvalues -- 2.50207 2.50887 2.52006 2.55298 2.58679 Alpha virt. eigenvalues -- 2.59541 2.61617 2.62954 2.64349 2.65024 Alpha virt. eigenvalues -- 2.69920 2.70401 2.72760 2.76669 2.76956 Alpha virt. eigenvalues -- 2.80540 2.83990 2.85942 2.94161 2.97434 Alpha virt. eigenvalues -- 2.97740 3.01043 3.03114 3.05034 3.06965 Alpha virt. eigenvalues -- 3.09500 3.15006 3.15881 3.18964 3.22626 Alpha virt. eigenvalues -- 3.24044 3.24693 3.26793 3.27867 3.28963 Alpha virt. eigenvalues -- 3.29516 3.31635 3.32622 3.33329 3.35297 Alpha virt. eigenvalues -- 3.36951 3.38994 3.41274 3.42354 3.43405 Alpha virt. eigenvalues -- 3.44307 3.45017 3.46940 3.48127 3.49349 Alpha virt. eigenvalues -- 3.49798 3.51247 3.51478 3.52502 3.53666 Alpha virt. eigenvalues -- 3.54303 3.55098 3.56836 3.57733 3.58371 Alpha virt. eigenvalues -- 3.59324 3.60017 3.61787 3.62181 3.63660 Alpha virt. eigenvalues -- 3.64991 3.65757 3.66634 3.67639 3.68383 Alpha virt. eigenvalues -- 3.69057 3.70151 3.71675 3.72607 3.73610 Alpha virt. eigenvalues -- 3.75788 3.76921 3.77700 3.78618 3.79614 Alpha virt. eigenvalues -- 3.80387 3.80569 3.81957 3.82321 3.83750 Alpha virt. eigenvalues -- 3.83990 3.85473 3.86128 3.87736 3.90089 Alpha virt. eigenvalues -- 3.91143 3.93073 3.93679 3.95127 3.95820 Alpha virt. eigenvalues -- 3.96934 3.98192 3.98878 4.00250 4.02155 Alpha virt. eigenvalues -- 4.02557 4.03667 4.04783 4.06247 4.07940 Alpha virt. eigenvalues -- 4.08239 4.09511 4.10701 4.11471 4.12962 Alpha virt. eigenvalues -- 4.13553 4.14652 4.15581 4.18166 4.18776 Alpha virt. eigenvalues -- 4.19478 4.20418 4.22620 4.24644 4.26755 Alpha virt. eigenvalues -- 4.27366 4.28821 4.32363 4.34503 4.35573 Alpha virt. eigenvalues -- 4.37477 4.38759 4.41081 4.42119 4.42602 Alpha virt. eigenvalues -- 4.43603 4.45136 4.48140 4.49503 4.51450 Alpha virt. eigenvalues -- 4.52697 4.55308 4.55895 4.56583 4.57530 Alpha virt. eigenvalues -- 4.58752 4.60021 4.61363 4.61971 4.64526 Alpha virt. eigenvalues -- 4.64873 4.65848 4.66997 4.68586 4.70497 Alpha virt. eigenvalues -- 4.71868 4.72384 4.74091 4.75052 4.76296 Alpha virt. eigenvalues -- 4.78068 4.78874 4.82216 4.83633 4.83929 Alpha virt. eigenvalues -- 4.84324 4.87108 4.88859 4.89189 4.92200 Alpha virt. eigenvalues -- 4.93308 4.96348 4.96635 4.98284 5.00882 Alpha virt. eigenvalues -- 5.02182 5.02979 5.04521 5.06142 5.06789 Alpha virt. eigenvalues -- 5.08713 5.10213 5.11158 5.11966 5.13774 Alpha virt. eigenvalues -- 5.15420 5.16915 5.18318 5.18351 5.21793 Alpha virt. eigenvalues -- 5.22535 5.23637 5.25066 5.26134 5.28303 Alpha virt. eigenvalues -- 5.29944 5.31425 5.33605 5.35075 5.35746 Alpha virt. eigenvalues -- 5.38247 5.38611 5.41694 5.43858 5.44956 Alpha virt. eigenvalues -- 5.46098 5.46584 5.48462 5.49824 5.52285 Alpha virt. eigenvalues -- 5.55826 5.57193 5.60889 5.61333 5.62969 Alpha virt. eigenvalues -- 5.66051 5.67517 5.69628 5.74910 5.79327 Alpha virt. eigenvalues -- 5.81082 5.82103 5.87174 5.89835 5.90094 Alpha virt. eigenvalues -- 5.91444 5.95757 5.96367 5.99264 6.00087 Alpha virt. eigenvalues -- 6.01191 6.02140 6.05854 6.07651 6.08870 Alpha virt. eigenvalues -- 6.10148 6.10681 6.13599 6.27378 6.30310 Alpha virt. eigenvalues -- 6.34085 6.36194 6.38239 6.40910 6.51905 Alpha virt. eigenvalues -- 6.55058 6.56632 6.59569 6.62467 6.64347 Alpha virt. eigenvalues -- 6.65625 6.68041 6.71692 6.74663 6.75867 Alpha virt. eigenvalues -- 6.76652 6.81754 6.86985 6.87771 6.95150 Alpha virt. eigenvalues -- 7.05154 7.09776 7.22120 7.24378 7.28938 Alpha virt. eigenvalues -- 7.37144 7.44416 7.51116 7.84117 8.03260 Alpha virt. eigenvalues -- 8.41576 13.79387 16.15184 17.24581 17.59905 Alpha virt. eigenvalues -- 17.81402 18.25373 18.50206 19.65996 Beta occ. eigenvalues -- -19.35456 -19.29729 -10.36121 -10.28906 -10.28809 Beta occ. eigenvalues -- -10.28560 -10.28374 -10.26889 -1.27164 -0.97128 Beta occ. eigenvalues -- -0.88885 -0.85199 -0.80491 -0.78791 -0.70314 Beta occ. eigenvalues -- -0.65011 -0.59416 -0.57377 -0.56901 -0.53561 Beta occ. eigenvalues -- -0.52080 -0.49976 -0.49646 -0.48628 -0.47633 Beta occ. eigenvalues -- -0.46693 -0.45193 -0.43906 -0.42322 -0.41087 Beta occ. eigenvalues -- -0.39896 -0.33890 Beta virt. eigenvalues -- -0.02399 0.02819 0.03535 0.03652 0.04269 Beta virt. eigenvalues -- 0.05243 0.05571 0.05659 0.05990 0.06707 Beta virt. eigenvalues -- 0.07581 0.08030 0.08298 0.08592 0.10225 Beta virt. eigenvalues -- 0.11066 0.11192 0.11434 0.12222 0.12637 Beta virt. eigenvalues -- 0.12883 0.13304 0.13368 0.14038 0.14472 Beta virt. eigenvalues -- 0.14887 0.15008 0.15175 0.15641 0.16403 Beta virt. eigenvalues -- 0.16968 0.17228 0.18118 0.18735 0.19086 Beta virt. eigenvalues -- 0.19569 0.20111 0.20735 0.21404 0.22272 Beta virt. eigenvalues -- 0.22472 0.23279 0.23610 0.24055 0.24671 Beta virt. eigenvalues -- 0.25239 0.25491 0.26094 0.26949 0.27069 Beta virt. eigenvalues -- 0.27367 0.27776 0.28890 0.29367 0.29602 Beta virt. eigenvalues -- 0.30216 0.30364 0.31209 0.31466 0.32350 Beta virt. eigenvalues -- 0.32816 0.33135 0.33295 0.34036 0.34372 Beta virt. eigenvalues -- 0.35101 0.35424 0.35859 0.36428 0.36933 Beta virt. eigenvalues -- 0.37177 0.37714 0.38066 0.38345 0.39002 Beta virt. eigenvalues -- 0.39280 0.39723 0.40216 0.40681 0.40871 Beta virt. eigenvalues -- 0.41153 0.41871 0.42016 0.42566 0.43049 Beta virt. eigenvalues -- 0.43683 0.43716 0.44770 0.45098 0.45749 Beta virt. eigenvalues -- 0.46241 0.46522 0.47122 0.47431 0.47915 Beta virt. eigenvalues -- 0.48571 0.48899 0.49373 0.49923 0.50748 Beta virt. eigenvalues -- 0.51516 0.51707 0.52567 0.53025 0.53327 Beta virt. eigenvalues -- 0.53539 0.53976 0.54445 0.55119 0.55379 Beta virt. eigenvalues -- 0.55718 0.56423 0.56756 0.57791 0.58126 Beta virt. eigenvalues -- 0.58968 0.59263 0.60257 0.60325 0.61356 Beta virt. eigenvalues -- 0.61728 0.61898 0.62808 0.63022 0.63562 Beta virt. eigenvalues -- 0.64451 0.65186 0.65469 0.66796 0.67870 Beta virt. eigenvalues -- 0.68267 0.69208 0.69492 0.69865 0.71052 Beta virt. eigenvalues -- 0.72143 0.73243 0.73402 0.73989 0.74689 Beta virt. eigenvalues -- 0.75985 0.76515 0.77430 0.77536 0.78093 Beta virt. eigenvalues -- 0.79116 0.79326 0.79977 0.80773 0.81275 Beta virt. eigenvalues -- 0.81818 0.82208 0.82755 0.83463 0.83784 Beta virt. eigenvalues -- 0.84674 0.85612 0.85823 0.86276 0.87209 Beta virt. eigenvalues -- 0.87695 0.87982 0.89109 0.89505 0.89621 Beta virt. eigenvalues -- 0.90437 0.90940 0.91769 0.92079 0.92635 Beta virt. eigenvalues -- 0.93424 0.94413 0.94918 0.95102 0.96350 Beta virt. eigenvalues -- 0.97259 0.97742 0.98055 0.98261 0.99184 Beta virt. eigenvalues -- 0.99661 1.00185 1.01000 1.01639 1.01993 Beta virt. eigenvalues -- 1.03260 1.04172 1.04332 1.05446 1.05530 Beta virt. eigenvalues -- 1.06240 1.07587 1.08213 1.09406 1.10029 Beta virt. eigenvalues -- 1.10531 1.10773 1.11713 1.12449 1.13248 Beta virt. eigenvalues -- 1.13461 1.13840 1.14557 1.15288 1.16253 Beta virt. eigenvalues -- 1.17000 1.17267 1.17761 1.18815 1.19195 Beta virt. eigenvalues -- 1.20414 1.21397 1.21694 1.22396 1.22979 Beta virt. eigenvalues -- 1.23460 1.24317 1.25755 1.26412 1.26496 Beta virt. eigenvalues -- 1.27022 1.28200 1.29939 1.30479 1.31330 Beta virt. eigenvalues -- 1.31644 1.32492 1.32894 1.33411 1.35418 Beta virt. eigenvalues -- 1.36039 1.37401 1.38225 1.38589 1.39106 Beta virt. eigenvalues -- 1.39807 1.40427 1.40896 1.42242 1.42536 Beta virt. eigenvalues -- 1.44376 1.45099 1.45265 1.46049 1.47149 Beta virt. eigenvalues -- 1.47281 1.48620 1.49352 1.50333 1.50923 Beta virt. eigenvalues -- 1.51587 1.51935 1.52339 1.52958 1.54545 Beta virt. eigenvalues -- 1.55245 1.55311 1.56779 1.57018 1.57435 Beta virt. eigenvalues -- 1.58644 1.58915 1.60554 1.60970 1.61056 Beta virt. eigenvalues -- 1.61717 1.62325 1.63052 1.64326 1.64434 Beta virt. eigenvalues -- 1.65085 1.65580 1.65738 1.66772 1.67143 Beta virt. eigenvalues -- 1.67477 1.68501 1.69564 1.70678 1.71619 Beta virt. eigenvalues -- 1.72070 1.72965 1.73953 1.74171 1.74485 Beta virt. eigenvalues -- 1.75737 1.77005 1.77492 1.78512 1.79050 Beta virt. eigenvalues -- 1.79453 1.79926 1.80907 1.81415 1.81924 Beta virt. eigenvalues -- 1.83727 1.84851 1.85650 1.85937 1.86606 Beta virt. eigenvalues -- 1.87250 1.89037 1.89763 1.90873 1.92113 Beta virt. eigenvalues -- 1.92472 1.93402 1.93581 1.94954 1.95741 Beta virt. eigenvalues -- 1.96067 1.97744 1.97919 2.00825 2.01191 Beta virt. eigenvalues -- 2.01539 2.01807 2.03235 2.03742 2.04591 Beta virt. eigenvalues -- 2.05585 2.07598 2.08341 2.09274 2.11250 Beta virt. eigenvalues -- 2.11531 2.13191 2.14160 2.15300 2.15658 Beta virt. eigenvalues -- 2.16173 2.16629 2.17262 2.19121 2.19706 Beta virt. eigenvalues -- 2.20727 2.21515 2.23483 2.24197 2.25008 Beta virt. eigenvalues -- 2.25440 2.26841 2.27787 2.28643 2.29675 Beta virt. eigenvalues -- 2.31031 2.31592 2.32651 2.33134 2.34995 Beta virt. eigenvalues -- 2.35261 2.36431 2.38091 2.39610 2.40276 Beta virt. eigenvalues -- 2.41337 2.42863 2.44751 2.45010 2.47576 Beta virt. eigenvalues -- 2.49954 2.50656 2.51132 2.52123 2.55622 Beta virt. eigenvalues -- 2.59066 2.59793 2.61992 2.63536 2.64743 Beta virt. eigenvalues -- 2.65511 2.70310 2.70802 2.73230 2.77000 Beta virt. eigenvalues -- 2.77197 2.80839 2.84497 2.86161 2.94329 Beta virt. eigenvalues -- 2.97773 2.98128 3.01546 3.03490 3.05346 Beta virt. eigenvalues -- 3.07120 3.09914 3.15140 3.16183 3.19068 Beta virt. eigenvalues -- 3.22772 3.24126 3.24926 3.27374 3.28055 Beta virt. eigenvalues -- 3.29056 3.30102 3.31854 3.33025 3.33484 Beta virt. eigenvalues -- 3.35373 3.37010 3.39221 3.41306 3.42486 Beta virt. eigenvalues -- 3.43520 3.44414 3.45176 3.46992 3.48324 Beta virt. eigenvalues -- 3.49436 3.50020 3.51329 3.51547 3.52567 Beta virt. eigenvalues -- 3.53830 3.54370 3.55259 3.56876 3.57783 Beta virt. eigenvalues -- 3.58470 3.59359 3.60064 3.61853 3.62262 Beta virt. eigenvalues -- 3.63690 3.65053 3.65811 3.66699 3.67837 Beta virt. eigenvalues -- 3.68459 3.69150 3.70247 3.71738 3.72651 Beta virt. eigenvalues -- 3.73671 3.75842 3.76988 3.77740 3.78667 Beta virt. eigenvalues -- 3.79678 3.80462 3.80621 3.82021 3.82367 Beta virt. eigenvalues -- 3.83793 3.84015 3.85504 3.86205 3.87777 Beta virt. eigenvalues -- 3.90178 3.91191 3.93130 3.93761 3.95162 Beta virt. eigenvalues -- 3.95902 3.97011 3.98290 3.98932 4.00375 Beta virt. eigenvalues -- 4.02285 4.02604 4.03703 4.04860 4.06397 Beta virt. eigenvalues -- 4.07995 4.08291 4.09574 4.10758 4.11544 Beta virt. eigenvalues -- 4.13034 4.13629 4.14701 4.15728 4.18236 Beta virt. eigenvalues -- 4.18876 4.19530 4.20473 4.22685 4.24694 Beta virt. eigenvalues -- 4.26806 4.27410 4.28910 4.32451 4.34622 Beta virt. eigenvalues -- 4.35650 4.37520 4.38811 4.41107 4.42316 Beta virt. eigenvalues -- 4.42977 4.43717 4.45450 4.48345 4.49541 Beta virt. eigenvalues -- 4.51590 4.53224 4.55359 4.56003 4.56885 Beta virt. eigenvalues -- 4.57690 4.58859 4.60246 4.61411 4.62894 Beta virt. eigenvalues -- 4.64544 4.65030 4.66200 4.67041 4.68761 Beta virt. eigenvalues -- 4.70909 4.71950 4.72521 4.74240 4.75671 Beta virt. eigenvalues -- 4.76603 4.78211 4.78932 4.82543 4.83943 Beta virt. eigenvalues -- 4.84171 4.84862 4.87350 4.88992 4.89819 Beta virt. eigenvalues -- 4.92498 4.93505 4.96444 4.96883 4.98564 Beta virt. eigenvalues -- 5.01112 5.02245 5.03106 5.04557 5.06177 Beta virt. eigenvalues -- 5.06842 5.08813 5.10249 5.11261 5.12105 Beta virt. eigenvalues -- 5.13827 5.15539 5.17043 5.18350 5.18548 Beta virt. eigenvalues -- 5.21877 5.22565 5.23696 5.25122 5.26172 Beta virt. eigenvalues -- 5.28424 5.29983 5.31536 5.33692 5.35186 Beta virt. eigenvalues -- 5.35846 5.38331 5.38692 5.41786 5.43890 Beta virt. eigenvalues -- 5.44972 5.46143 5.46631 5.48486 5.49880 Beta virt. eigenvalues -- 5.52325 5.55939 5.57279 5.60971 5.61398 Beta virt. eigenvalues -- 5.63049 5.66095 5.67587 5.69671 5.75015 Beta virt. eigenvalues -- 5.79650 5.81403 5.82231 5.87320 5.90044 Beta virt. eigenvalues -- 5.90397 5.91482 5.96032 5.96658 5.99372 Beta virt. eigenvalues -- 6.00144 6.01355 6.02388 6.06240 6.08046 Beta virt. eigenvalues -- 6.10472 6.10663 6.11173 6.14324 6.28240 Beta virt. eigenvalues -- 6.32572 6.36587 6.37966 6.40679 6.41677 Beta virt. eigenvalues -- 6.53727 6.55356 6.57359 6.60491 6.63582 Beta virt. eigenvalues -- 6.65269 6.66183 6.69117 6.73194 6.76182 Beta virt. eigenvalues -- 6.76323 6.77925 6.82817 6.92214 6.92919 Beta virt. eigenvalues -- 6.96586 7.09534 7.12228 7.23985 7.28169 Beta virt. eigenvalues -- 7.30122 7.40028 7.45957 7.54292 7.85274 Beta virt. eigenvalues -- 8.04584 8.42606 13.82101 16.16507 17.24583 Beta virt. eigenvalues -- 17.59901 17.81447 18.25413 18.50214 19.66037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368381 0.475944 0.006524 -0.001631 -0.076439 -0.019922 2 C 0.475944 7.198281 0.473341 0.471801 -0.580872 -0.039553 3 H 0.006524 0.473341 0.366058 0.013994 -0.016772 -0.027606 4 H -0.001631 0.471801 0.013994 0.393904 -0.069218 -0.003485 5 C -0.076439 -0.580872 -0.016772 -0.069218 6.466176 -0.496620 6 C -0.019922 -0.039553 -0.027606 -0.003485 -0.496620 6.393519 7 H -0.005807 -0.036967 -0.013984 0.001769 -0.132204 0.451858 8 H -0.022596 -0.125331 -0.006081 -0.007137 -0.031487 0.388303 9 C 0.007174 0.024458 0.005694 -0.001512 0.178539 -0.083639 10 H 0.000329 -0.000579 -0.000011 -0.000480 0.041982 -0.027023 11 H 0.000259 0.009608 0.001487 0.000654 -0.011634 -0.118261 12 C -0.001069 -0.000080 0.002608 0.001278 -0.051789 0.085907 13 H -0.000230 0.001796 0.000026 0.000180 0.015994 -0.010955 14 H -0.000621 -0.002458 0.000481 0.000729 -0.004716 -0.021270 15 H 0.000011 0.000577 0.000100 -0.000033 -0.021515 0.013284 16 C -0.000665 -0.196900 -0.027577 -0.035683 -0.827989 0.037360 17 H -0.004604 -0.043159 -0.008007 -0.002192 -0.044817 0.022396 18 H 0.002936 0.028871 0.002889 -0.004090 -0.013305 -0.084611 19 H 0.000070 -0.063559 -0.008218 -0.014934 -0.184827 0.025981 20 O 0.009065 -0.016723 -0.011917 -0.020748 -0.318850 0.128288 21 O 0.015761 -0.000404 -0.004378 0.002925 -0.135999 0.020013 7 8 9 10 11 12 1 H -0.005807 -0.022596 0.007174 0.000329 0.000259 -0.001069 2 C -0.036967 -0.125331 0.024458 -0.000579 0.009608 -0.000080 3 H -0.013984 -0.006081 0.005694 -0.000011 0.001487 0.002608 4 H 0.001769 -0.007137 -0.001512 -0.000480 0.000654 0.001278 5 C -0.132204 -0.031487 0.178539 0.041982 -0.011634 -0.051789 6 C 0.451858 0.388303 -0.083639 -0.027023 -0.118261 0.085907 7 H 0.672429 -0.070015 -0.179100 -0.012294 -0.028869 0.015857 8 H -0.070015 0.541348 -0.033608 0.006162 -0.026292 -0.006194 9 C -0.179100 -0.033608 5.741025 0.469206 0.477484 -0.043438 10 H -0.012294 0.006162 0.469206 0.414822 -0.028778 0.011431 11 H -0.028869 -0.026292 0.477484 -0.028778 0.585557 -0.101778 12 C 0.015857 -0.006194 -0.043438 0.011431 -0.101778 5.844236 13 H 0.002532 -0.002419 0.029031 0.005487 -0.014882 0.404903 14 H 0.001500 0.002149 0.002212 -0.000132 0.006070 0.339607 15 H 0.001348 0.000612 -0.055585 -0.009762 -0.009837 0.456446 16 C 0.039231 0.044144 -0.058317 -0.011202 -0.001525 -0.018903 17 H -0.003120 0.012783 -0.010598 -0.002150 -0.002111 -0.001215 18 H -0.002437 -0.002515 -0.000557 -0.006213 0.000411 -0.001182 19 H 0.007187 0.001935 0.007419 0.002521 -0.000352 -0.001733 20 O 0.005842 0.006795 -0.022250 -0.005287 -0.000159 0.001765 21 O 0.018050 -0.029668 -0.011073 -0.002495 0.001865 0.012613 13 14 15 16 17 18 1 H -0.000230 -0.000621 0.000011 -0.000665 -0.004604 0.002936 2 C 0.001796 -0.002458 0.000577 -0.196900 -0.043159 0.028871 3 H 0.000026 0.000481 0.000100 -0.027577 -0.008007 0.002889 4 H 0.000180 0.000729 -0.000033 -0.035683 -0.002192 -0.004090 5 C 0.015994 -0.004716 -0.021515 -0.827989 -0.044817 -0.013305 6 C -0.010955 -0.021270 0.013284 0.037360 0.022396 -0.084611 7 H 0.002532 0.001500 0.001348 0.039231 -0.003120 -0.002437 8 H -0.002419 0.002149 0.000612 0.044144 0.012783 -0.002515 9 C 0.029031 0.002212 -0.055585 -0.058317 -0.010598 -0.000557 10 H 0.005487 -0.000132 -0.009762 -0.011202 -0.002150 -0.006213 11 H -0.014882 0.006070 -0.009837 -0.001525 -0.002111 0.000411 12 C 0.404903 0.339607 0.456446 -0.018903 -0.001215 -0.001182 13 H 0.355243 0.004840 -0.001740 -0.002939 -0.000047 0.000379 14 H 0.004840 0.369375 -0.014568 -0.005725 -0.000672 0.001351 15 H -0.001740 -0.014568 0.413033 0.004345 0.000033 -0.000284 16 C -0.002939 -0.005725 0.004345 6.965307 0.411075 0.326817 17 H -0.000047 -0.000672 0.000033 0.411075 0.384087 -0.030347 18 H 0.000379 0.001351 -0.000284 0.326817 -0.030347 0.471881 19 H -0.000452 -0.003203 0.000312 0.583925 -0.000304 -0.036950 20 O -0.003781 0.006610 0.001011 0.073853 -0.003851 0.025863 21 O -0.003538 0.005984 0.003574 0.019027 0.000675 -0.005958 19 20 21 1 H 0.000070 0.009065 0.015761 2 C -0.063559 -0.016723 -0.000404 3 H -0.008218 -0.011917 -0.004378 4 H -0.014934 -0.020748 0.002925 5 C -0.184827 -0.318850 -0.135999 6 C 0.025981 0.128288 0.020013 7 H 0.007187 0.005842 0.018050 8 H 0.001935 0.006795 -0.029668 9 C 0.007419 -0.022250 -0.011073 10 H 0.002521 -0.005287 -0.002495 11 H -0.000352 -0.000159 0.001865 12 C -0.001733 0.001765 0.012613 13 H -0.000452 -0.003781 -0.003538 14 H -0.003203 0.006610 0.005984 15 H 0.000312 0.001011 0.003574 16 C 0.583925 0.073853 0.019027 17 H -0.000304 -0.003851 0.000675 18 H -0.036950 0.025863 -0.005958 19 H 0.503286 0.031257 -0.003523 20 O 0.031257 8.760075 -0.327349 21 O -0.003523 -0.327349 8.872477 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000166 -0.003081 -0.001112 0.001911 -0.005532 0.002152 2 C -0.003081 0.002317 0.001870 0.002929 -0.008571 0.011389 3 H -0.001112 0.001870 0.002357 -0.004429 0.009192 0.001031 4 H 0.001911 0.002929 -0.004429 0.004893 -0.014230 0.000345 5 C -0.005532 -0.008571 0.009192 -0.014230 -0.028092 0.043717 6 C 0.002152 0.011389 0.001031 0.000345 0.043717 0.006825 7 H 0.005467 0.014030 -0.006766 0.002605 -0.030696 -0.010992 8 H -0.003497 -0.004907 0.002541 -0.001310 0.022387 -0.010202 9 C 0.000117 -0.000714 -0.000181 0.000233 -0.004909 -0.003995 10 H -0.000127 -0.000706 0.000041 0.000014 -0.004700 0.004852 11 H 0.000038 0.000246 -0.000061 0.000043 0.005446 -0.003728 12 C -0.000099 0.001418 0.000165 -0.000159 -0.001271 0.003984 13 H -0.000050 -0.000362 0.000022 -0.000056 0.001587 -0.000518 14 H 0.000049 0.000318 -0.000055 0.000031 0.002882 -0.002345 15 H 0.000025 0.000517 0.000049 0.000017 -0.002922 0.000534 16 C 0.002431 0.003671 -0.004081 0.003511 -0.014196 -0.008180 17 H 0.000122 -0.000921 0.000091 -0.000386 0.006838 -0.002104 18 H -0.000293 -0.002118 0.000697 -0.000607 0.004761 0.000538 19 H 0.000814 0.004897 -0.002049 0.002777 -0.017717 -0.000935 20 O 0.001121 -0.015692 -0.001121 0.006733 0.011580 -0.017728 21 O -0.005062 -0.006616 0.002247 -0.004887 0.026670 -0.007666 7 8 9 10 11 12 1 H 0.005467 -0.003497 0.000117 -0.000127 0.000038 -0.000099 2 C 0.014030 -0.004907 -0.000714 -0.000706 0.000246 0.001418 3 H -0.006766 0.002541 -0.000181 0.000041 -0.000061 0.000165 4 H 0.002605 -0.001310 0.000233 0.000014 0.000043 -0.000159 5 C -0.030696 0.022387 -0.004909 -0.004700 0.005446 -0.001271 6 C -0.010992 -0.010202 -0.003995 0.004852 -0.003728 0.003984 7 H 0.076239 -0.034130 -0.008298 -0.003618 -0.005340 0.001393 8 H -0.034130 0.019871 0.002955 0.002289 0.003003 -0.001676 9 C -0.008298 0.002955 0.011797 -0.001543 0.001827 -0.007500 10 H -0.003618 0.002289 -0.001543 0.000358 0.002199 -0.000146 11 H -0.005340 0.003003 0.001827 0.002199 0.000153 -0.001352 12 C 0.001393 -0.001676 -0.007500 -0.000146 -0.001352 0.019490 13 H -0.000863 0.000684 0.001410 0.000222 0.000363 -0.003302 14 H -0.000708 0.000429 0.001425 0.001352 -0.000064 -0.001526 15 H 0.001745 -0.001766 -0.000895 -0.002088 -0.001581 0.000394 16 C 0.002968 -0.002386 0.000531 0.000297 -0.000353 0.000458 17 H -0.001668 0.000011 0.000494 0.000783 0.000061 0.000018 18 H -0.003415 0.001168 0.001287 -0.000207 0.000252 -0.000541 19 H 0.002832 -0.001032 -0.000042 -0.000212 -0.000028 -0.000122 20 O -0.007777 0.008626 0.002745 0.001730 0.000538 -0.005686 21 O 0.005183 -0.007393 0.001097 -0.000072 -0.001064 0.001276 13 14 15 16 17 18 1 H -0.000050 0.000049 0.000025 0.002431 0.000122 -0.000293 2 C -0.000362 0.000318 0.000517 0.003671 -0.000921 -0.002118 3 H 0.000022 -0.000055 0.000049 -0.004081 0.000091 0.000697 4 H -0.000056 0.000031 0.000017 0.003511 -0.000386 -0.000607 5 C 0.001587 0.002882 -0.002922 -0.014196 0.006838 0.004761 6 C -0.000518 -0.002345 0.000534 -0.008180 -0.002104 0.000538 7 H -0.000863 -0.000708 0.001745 0.002968 -0.001668 -0.003415 8 H 0.000684 0.000429 -0.001766 -0.002386 0.000011 0.001168 9 C 0.001410 0.001425 -0.000895 0.000531 0.000494 0.001287 10 H 0.000222 0.001352 -0.002088 0.000297 0.000783 -0.000207 11 H 0.000363 -0.000064 -0.001581 -0.000353 0.000061 0.000252 12 C -0.003302 -0.001526 0.000394 0.000458 0.000018 -0.000541 13 H -0.002137 0.001120 -0.003069 -0.000181 0.000058 0.000075 14 H 0.001120 0.000017 -0.003010 -0.000261 -0.000014 0.000456 15 H -0.003069 -0.003010 0.012519 0.000553 -0.000080 -0.000154 16 C -0.000181 -0.000261 0.000553 0.015415 -0.004875 -0.002144 17 H 0.000058 -0.000014 -0.000080 -0.004875 -0.001993 0.004427 18 H 0.000075 0.000456 -0.000154 -0.002144 0.004427 0.000788 19 H -0.000088 -0.000071 0.000078 0.005291 -0.001514 -0.004772 20 O 0.000312 0.001674 -0.003476 0.006816 0.000710 0.000544 21 O -0.000065 -0.001841 0.002575 -0.000087 -0.000087 -0.000342 19 20 21 1 H 0.000814 0.001121 -0.005062 2 C 0.004897 -0.015692 -0.006616 3 H -0.002049 -0.001121 0.002247 4 H 0.002777 0.006733 -0.004887 5 C -0.017717 0.011580 0.026670 6 C -0.000935 -0.017728 -0.007666 7 H 0.002832 -0.007777 0.005183 8 H -0.001032 0.008626 -0.007393 9 C -0.000042 0.002745 0.001097 10 H -0.000212 0.001730 -0.000072 11 H -0.000028 0.000538 -0.001064 12 C -0.000122 -0.005686 0.001276 13 H -0.000088 0.000312 -0.000065 14 H -0.000071 0.001674 -0.001841 15 H 0.000078 -0.003476 0.002575 16 C 0.005291 0.006816 -0.000087 17 H -0.001514 0.000710 -0.000087 18 H -0.004772 0.000544 -0.000342 19 H 0.009600 0.004266 -0.000398 20 O 0.004266 0.478656 -0.179642 21 O -0.000398 -0.179642 0.875787 Mulliken charges and spin densities: 1 2 1 H 0.247130 -0.004440 2 C -1.578093 -0.000085 3 H 0.251350 0.000449 4 H 0.273911 -0.000021 5 C 2.316360 0.002225 6 C -0.633964 0.006976 7 H 0.267193 -0.001809 8 H 0.359113 -0.004336 9 C -0.442564 -0.002160 10 H 0.154466 0.000721 11 H 0.261083 0.000598 12 C -0.949270 0.005216 13 H 0.220572 -0.004839 14 H 0.312458 -0.000142 15 H 0.218641 -0.000036 16 C -1.317659 0.005197 17 H 0.326146 -0.000030 18 H 0.327050 0.000398 19 H 0.154162 0.001576 20 O -0.319508 0.294929 21 O -0.448578 0.699613 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.805702 -0.004097 5 C 2.316360 0.002225 6 C -0.007657 0.000831 9 C -0.027014 -0.000841 12 C -0.197599 0.000198 16 C -0.510301 0.007142 20 O -0.319508 0.294929 21 O -0.448578 0.699613 APT charges: 1 1 H 0.016173 2 C -0.027209 3 H 0.011279 4 H -0.006359 5 C 0.431899 6 C 0.014663 7 H -0.022306 8 H -0.002796 9 C 0.111303 10 H -0.035680 11 H -0.045104 12 C 0.037632 13 H -0.008533 14 H -0.002678 15 H -0.024056 16 C -0.015987 17 H 0.008908 18 H 0.008958 19 H 0.001680 20 O -0.314477 21 O -0.137310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.006116 5 C 0.431899 6 C -0.010439 9 C 0.030518 12 C 0.002365 16 C 0.003559 20 O -0.314477 21 O -0.137310 Electronic spatial extent (au): = 1050.9200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0038 Y= -2.8636 Z= -0.4845 Tot= 2.9043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1244 YY= -54.7121 ZZ= -50.5170 XY= -1.9418 XZ= 0.1700 YZ= -0.8244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3268 YY= -3.2609 ZZ= 0.9341 XY= -1.9418 XZ= 0.1700 YZ= -0.8244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7657 YYY= -1.5636 ZZZ= 1.7580 XYY= -0.2319 XXY= 2.5570 XXZ= 1.0810 XZZ= 1.9226 YZZ= 2.2879 YYZ= -1.2549 XYZ= 0.1482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.8207 YYYY= -400.6408 ZZZZ= -253.7295 XXXY= 10.6779 XXXZ= 6.8196 YYYX= -2.3973 YYYZ= 0.9975 ZZZX= 3.4632 ZZZY= 0.3720 XXYY= -194.0530 XXZZ= -165.9074 YYZZ= -106.1415 XXYZ= -0.5110 YYXZ= -0.9236 ZZXY= 2.1333 N-N= 4.219632296120D+02 E-N=-1.746048461274D+03 KE= 3.844834439066D+02 Exact polarizability: 87.559 -1.090 85.270 -1.163 -1.648 76.958 Approx polarizability: 84.334 0.165 94.217 -0.318 -3.222 87.125 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.40503 -0.14452 -0.13510 2 C(13) 0.00311 3.49174 1.24594 1.16472 3 H(1) -0.00041 -1.84586 -0.65865 -0.61571 4 H(1) -0.00026 -1.16110 -0.41431 -0.38730 5 C(13) -0.00962 -10.81315 -3.85840 -3.60688 6 C(13) 0.00264 2.97153 1.06032 0.99120 7 H(1) -0.00036 -1.58962 -0.56722 -0.53024 8 H(1) -0.00020 -0.90063 -0.32137 -0.30042 9 C(13) -0.00043 -0.47895 -0.17090 -0.15976 10 H(1) 0.00031 1.36526 0.48716 0.45540 11 H(1) 0.00037 1.66955 0.59574 0.55690 12 C(13) -0.00023 -0.26037 -0.09291 -0.08685 13 H(1) 0.00005 0.21136 0.07542 0.07050 14 H(1) 0.00019 0.84458 0.30137 0.28172 15 H(1) -0.00006 -0.28831 -0.10288 -0.09617 16 C(13) -0.00107 -1.19953 -0.42802 -0.40012 17 H(1) -0.00046 -2.03691 -0.72682 -0.67944 18 H(1) -0.00012 -0.53144 -0.18963 -0.17727 19 H(1) -0.00007 -0.32182 -0.11483 -0.10735 20 O(17) 0.04055 -24.58223 -8.77155 -8.19975 21 O(17) 0.04038 -24.47971 -8.73497 -8.16555 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001784 0.000299 0.001485 2 Atom 0.003848 -0.003672 -0.000176 3 Atom -0.001764 0.003621 -0.001857 4 Atom 0.005450 -0.000012 -0.005438 5 Atom -0.007522 0.013260 -0.005738 6 Atom -0.005004 -0.004019 0.009023 7 Atom -0.003103 0.003323 -0.000220 8 Atom -0.005854 0.001276 0.004578 9 Atom 0.001810 0.000973 -0.002783 10 Atom 0.000311 0.001811 -0.002122 11 Atom 0.001051 -0.000052 -0.000999 12 Atom 0.005992 -0.004000 -0.001992 13 Atom 0.009513 -0.004417 -0.005097 14 Atom 0.008766 -0.004791 -0.003975 15 Atom 0.003203 -0.001435 -0.001768 16 Atom -0.003868 0.008774 -0.004906 17 Atom -0.002248 0.004713 -0.002465 18 Atom -0.003459 0.005508 -0.002048 19 Atom -0.003404 0.005114 -0.001710 20 Atom 1.628099 -0.810958 -0.817141 21 Atom 2.912924 -1.494212 -1.418712 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006871 -0.007436 0.006434 2 Atom -0.006181 -0.017041 0.004047 3 Atom -0.002976 -0.001921 0.003006 4 Atom -0.007720 -0.001291 0.001059 5 Atom -0.000835 -0.000051 0.006064 6 Atom 0.002897 0.016198 0.004279 7 Atom 0.000836 0.001051 0.004379 8 Atom 0.005848 0.006814 0.009274 9 Atom 0.004351 0.002159 0.001226 10 Atom 0.003248 0.000145 0.000162 11 Atom 0.002325 0.001536 0.001214 12 Atom 0.002679 0.001611 -0.001836 13 Atom 0.001743 0.001835 -0.000314 14 Atom 0.004395 -0.004956 -0.001817 15 Atom 0.001580 -0.000459 -0.000293 16 Atom 0.000078 -0.000003 -0.003183 17 Atom -0.000052 0.000025 -0.000817 18 Atom 0.003219 -0.001568 -0.005285 19 Atom -0.002956 0.001550 -0.005105 20 Atom 0.045825 0.286308 0.047498 21 Atom 0.098682 0.522251 0.034600 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0083 -4.441 -1.585 -1.481 0.8399 0.3803 0.3873 1 H(1) Bbb -0.0056 -2.971 -1.060 -0.991 -0.0158 0.7303 -0.6829 Bcc 0.0139 7.412 2.645 2.473 -0.5425 0.5674 0.6194 Baa -0.0154 -2.072 -0.739 -0.691 0.6772 0.1053 0.7282 2 C(13) Bbb -0.0057 -0.767 -0.274 -0.256 0.1395 0.9534 -0.2676 Bcc 0.0212 2.838 1.013 0.947 0.7225 -0.2828 -0.6310 Baa -0.0037 -1.992 -0.711 -0.664 0.6770 -0.0267 0.7355 3 H(1) Bbb -0.0027 -1.447 -0.516 -0.483 0.6221 0.5546 -0.5526 Bcc 0.0064 3.439 1.227 1.147 -0.3932 0.8317 0.3921 Baa -0.0057 -3.028 -1.080 -1.010 -0.2183 -0.4586 0.8614 4 H(1) Bbb -0.0054 -2.882 -1.028 -0.961 0.5413 0.6776 0.4979 Bcc 0.0111 5.909 2.109 1.971 0.8120 -0.5749 -0.1003 Baa -0.0077 -1.035 -0.369 -0.345 0.7464 0.2121 -0.6308 5 C(13) Bbb -0.0073 -0.985 -0.352 -0.329 0.6645 -0.1861 0.7237 Bcc 0.0151 2.021 0.721 0.674 -0.0361 0.9594 0.2798 Baa -0.0156 -2.099 -0.749 -0.700 0.8364 -0.0067 -0.5481 6 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 -0.1065 0.9789 -0.1745 Bcc 0.0207 2.783 0.993 0.928 0.5377 0.2043 0.8180 Baa -0.0036 -1.935 -0.691 -0.646 0.7443 0.2896 -0.6018 7 H(1) Bbb -0.0028 -1.505 -0.537 -0.502 0.6544 -0.4959 0.5708 Bcc 0.0064 3.440 1.228 1.147 0.1331 0.8186 0.5587 Baa -0.0095 -5.091 -1.816 -1.698 0.9247 -0.2685 -0.2699 8 H(1) Bbb -0.0065 -3.463 -1.236 -1.155 0.0294 0.7571 -0.6526 Bcc 0.0160 8.553 3.052 2.853 0.3796 0.5955 0.7080 Baa -0.0038 -0.506 -0.181 -0.169 -0.5242 0.2721 0.8069 9 C(13) Bbb -0.0026 -0.353 -0.126 -0.118 -0.4460 0.7195 -0.5324 Bcc 0.0064 0.859 0.307 0.287 0.7254 0.6390 0.2558 Baa -0.0023 -1.213 -0.433 -0.405 0.7815 -0.6180 -0.0855 10 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.0463 -0.0792 0.9958 Bcc 0.0044 2.348 0.838 0.783 0.6222 0.7822 0.0333 Baa -0.0019 -1.008 -0.360 -0.336 -0.6227 0.7824 0.0079 11 H(1) Bbb -0.0018 -0.968 -0.345 -0.323 -0.2961 -0.2451 0.9232 Bcc 0.0037 1.976 0.705 0.659 0.7242 0.5726 0.3843 Baa -0.0059 -0.793 -0.283 -0.265 -0.2541 0.8315 0.4941 12 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 -0.0021 -0.5113 0.8594 Bcc 0.0068 0.914 0.326 0.305 0.9672 0.2173 0.1317 Baa -0.0056 -2.988 -1.066 -0.997 -0.1594 0.4655 0.8706 13 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 -0.0471 0.8772 -0.4777 Bcc 0.0099 5.303 1.892 1.769 0.9861 0.1172 0.1179 Baa -0.0063 -3.350 -1.195 -1.117 -0.0966 0.8720 0.4799 14 H(1) Bbb -0.0055 -2.959 -1.056 -0.987 0.4078 -0.4052 0.8183 Bcc 0.0118 6.308 2.251 2.104 0.9080 0.2748 -0.3164 Baa -0.0020 -1.080 -0.385 -0.360 -0.1910 0.7980 0.5716 15 H(1) Bbb -0.0017 -0.916 -0.327 -0.306 0.2448 -0.5252 0.8150 Bcc 0.0037 1.996 0.712 0.666 0.9506 0.2955 -0.0950 Baa -0.0056 -0.753 -0.269 -0.251 -0.0080 0.2161 0.9763 16 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 1.0000 -0.0039 0.0091 Bcc 0.0095 1.272 0.454 0.424 0.0057 0.9764 -0.2160 Baa -0.0026 -1.365 -0.487 -0.455 -0.0626 0.1110 0.9918 17 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.9980 0.0146 0.0614 Bcc 0.0048 2.564 0.915 0.855 -0.0077 0.9937 -0.1117 Baa -0.0048 -2.553 -0.911 -0.852 -0.2221 0.4994 0.8374 18 H(1) Bbb -0.0045 -2.375 -0.847 -0.792 0.9365 -0.1298 0.3258 Bcc 0.0092 4.928 1.758 1.644 0.2714 0.8566 -0.4389 Baa -0.0044 -2.371 -0.846 -0.791 0.1951 0.5083 0.8388 19 H(1) Bbb -0.0043 -2.302 -0.822 -0.768 0.9444 0.1334 -0.3005 Bcc 0.0088 4.673 1.667 1.559 -0.2647 0.8508 -0.4540 Baa -0.8772 63.472 22.648 21.172 -0.0857 -0.5409 0.8367 20 O(17) Bbb -0.7850 56.806 20.270 18.948 -0.0795 0.8409 0.5354 Bcc 1.6622 -120.277 -42.918 -40.120 0.9931 0.0206 0.1151 Baa -1.5127 109.458 39.057 36.511 0.0500 0.8146 -0.5779 21 O(17) Bbb -1.4646 105.980 37.816 35.351 -0.1094 0.5796 0.8075 Bcc 2.9773 -215.438 -76.873 -71.862 0.9927 0.0228 0.1181 --------------------------------------------------------------------------------- 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 --- -12.3564 -7.1281 -6.1573 -0.0009 -0.0006 -0.0003 Low frequencies --- 78.1206 107.5918 157.7092 Diagonal vibrational polarizability: 7.8573275 2.9896407 2.1002750 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 -- 78.1111 107.5372 157.7034 Red. masses -- 3.5204 2.8653 2.9393 Frc consts -- 0.0127 0.0195 0.0431 IR Inten -- 1.1500 0.5862 0.0690 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.12 0.01 0.12 -0.02 0.11 -0.09 0.10 -0.01 2 6 0.02 0.06 -0.04 0.05 -0.05 0.08 -0.03 0.13 0.02 3 1 0.05 0.10 -0.12 0.03 -0.04 0.04 0.11 0.13 0.08 4 1 0.03 0.04 -0.05 0.01 -0.11 0.13 -0.07 0.27 0.03 5 6 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.04 -0.01 -0.01 6 6 0.02 -0.10 0.04 0.05 0.01 -0.05 -0.02 -0.13 -0.02 7 1 -0.04 -0.20 0.15 0.03 -0.01 -0.03 -0.03 -0.22 0.10 8 1 0.06 -0.19 -0.08 0.11 0.01 -0.05 0.02 -0.22 -0.13 9 6 0.01 0.06 0.07 0.03 0.08 -0.08 -0.04 0.01 -0.01 10 1 -0.05 0.17 0.24 -0.08 -0.03 -0.27 -0.14 -0.02 -0.06 11 1 0.00 -0.06 0.10 0.00 0.34 -0.12 -0.06 0.13 -0.02 12 6 0.06 0.24 -0.14 0.16 -0.01 0.16 0.11 0.03 0.06 13 1 0.19 0.14 -0.28 0.35 0.11 0.40 0.45 0.11 0.22 14 1 0.01 0.32 -0.13 0.13 -0.32 0.24 -0.03 -0.24 0.18 15 1 0.03 0.37 -0.19 0.12 0.09 0.06 0.02 0.26 -0.17 16 6 0.13 -0.08 -0.02 -0.07 0.00 0.01 0.04 -0.01 -0.01 17 1 0.18 -0.07 -0.04 0.02 0.00 0.02 0.22 -0.01 -0.01 18 1 0.14 -0.14 0.01 -0.15 -0.04 -0.09 -0.01 -0.16 -0.06 19 1 0.14 -0.04 -0.04 -0.15 0.05 0.10 -0.01 0.12 0.04 20 8 -0.01 -0.08 0.04 0.02 0.01 -0.03 -0.23 -0.02 -0.04 21 8 -0.24 -0.05 0.05 -0.22 -0.02 -0.09 0.18 -0.02 0.00 4 5 6 A A A Frequencies -- 211.8270 227.1159 249.7042 Red. masses -- 1.2233 1.3061 1.0687 Frc consts -- 0.0323 0.0397 0.0393 IR Inten -- 0.1256 0.0928 0.2180 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.19 0.15 0.17 0.30 0.31 -0.08 -0.27 -0.22 2 6 -0.02 -0.02 -0.04 0.03 0.04 0.06 0.01 -0.01 0.02 3 1 -0.18 0.07 -0.32 -0.06 0.16 -0.26 0.17 -0.13 0.35 4 1 0.04 -0.33 -0.02 0.01 -0.29 0.19 -0.04 0.34 -0.04 5 6 0.00 -0.01 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.00 6 6 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.01 7 1 -0.02 -0.01 0.03 -0.02 -0.02 -0.02 -0.01 0.03 -0.03 8 1 0.01 -0.01 0.02 -0.02 -0.02 -0.04 0.02 0.04 0.01 9 6 -0.04 0.01 -0.04 0.03 -0.01 0.06 -0.01 0.04 -0.02 10 1 -0.09 -0.02 -0.08 0.09 0.03 0.11 -0.02 0.02 -0.04 11 1 0.01 0.06 -0.08 -0.03 -0.09 0.11 -0.02 0.06 -0.02 12 6 -0.06 -0.01 -0.02 0.05 0.02 0.02 -0.01 0.02 0.02 13 1 0.03 0.02 0.05 -0.28 -0.06 -0.15 -0.28 -0.02 -0.07 14 1 -0.13 -0.10 0.04 0.27 0.27 -0.15 0.17 0.17 -0.11 15 1 -0.08 0.01 -0.12 0.14 -0.13 0.34 0.07 -0.13 0.26 16 6 0.05 0.03 0.05 -0.06 -0.03 -0.04 0.03 -0.01 -0.01 17 1 0.51 0.01 0.10 0.05 -0.02 -0.07 0.37 -0.02 0.00 18 1 -0.13 -0.26 -0.17 -0.12 -0.10 -0.13 -0.11 -0.25 -0.16 19 1 -0.14 0.37 0.24 -0.13 0.01 0.04 -0.12 0.22 0.14 20 8 0.05 0.00 0.01 -0.05 0.00 -0.03 -0.01 -0.02 0.00 21 8 0.02 0.00 0.01 0.02 -0.01 -0.03 -0.01 -0.02 0.00 7 8 9 A A A Frequencies -- 259.5984 296.3288 336.5628 Red. masses -- 3.2426 1.5449 3.3596 Frc consts -- 0.1288 0.0799 0.2242 IR Inten -- 1.0759 0.1264 1.9439 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.13 -0.17 0.07 -0.12 -0.05 -0.35 0.24 0.00 2 6 -0.10 -0.07 -0.12 0.03 -0.02 0.03 -0.10 0.21 -0.01 3 1 -0.18 -0.11 -0.07 0.07 -0.07 0.16 0.10 0.26 -0.05 4 1 -0.02 -0.06 -0.21 -0.02 0.07 0.06 -0.09 0.40 -0.09 5 6 -0.05 0.01 -0.04 0.00 0.03 -0.04 -0.04 0.01 0.10 6 6 -0.01 -0.08 -0.07 -0.02 0.04 -0.01 -0.03 -0.04 0.08 7 1 0.06 -0.10 -0.02 -0.01 0.10 -0.08 0.08 -0.06 0.14 8 1 -0.05 -0.11 -0.11 -0.14 0.09 0.05 -0.04 -0.08 0.03 9 6 0.02 -0.11 -0.04 0.04 -0.08 0.12 -0.06 -0.07 -0.05 10 1 0.05 -0.08 0.01 0.18 0.00 0.25 -0.17 -0.09 -0.09 11 1 -0.05 -0.11 0.02 0.00 -0.26 0.20 -0.02 0.03 -0.10 12 6 0.22 -0.02 -0.05 0.01 0.01 -0.02 0.07 -0.02 -0.05 13 1 0.17 -0.09 -0.16 0.34 0.00 0.01 0.11 -0.05 -0.09 14 1 0.42 0.06 -0.18 -0.22 -0.09 0.13 0.19 -0.03 -0.11 15 1 0.26 0.08 0.19 -0.09 0.20 -0.31 0.08 0.09 0.08 16 6 -0.09 0.13 0.06 -0.08 -0.02 -0.09 -0.12 -0.09 0.00 17 1 -0.02 0.07 0.20 0.18 0.00 -0.14 -0.09 -0.04 -0.14 18 1 -0.14 0.18 -0.03 -0.23 -0.21 -0.27 -0.19 -0.17 -0.09 19 1 -0.15 0.26 0.11 -0.24 0.09 0.10 -0.19 -0.19 0.11 20 8 0.01 0.00 0.03 0.03 0.02 -0.01 0.22 0.05 0.08 21 8 -0.02 0.12 0.18 -0.01 0.03 0.00 0.03 -0.07 -0.10 10 11 12 A A A Frequencies -- 355.3760 379.5906 416.6859 Red. masses -- 2.2895 2.5682 2.3211 Frc consts -- 0.1704 0.2180 0.2374 IR Inten -- 2.0871 1.5663 0.7388 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.01 -0.01 -0.14 0.17 -0.07 -0.20 -0.11 -0.19 2 6 -0.11 -0.01 -0.03 0.05 0.12 -0.10 -0.06 -0.04 -0.12 3 1 -0.20 0.00 -0.08 0.22 0.17 -0.16 -0.26 -0.08 -0.11 4 1 -0.01 -0.07 -0.11 0.05 0.25 -0.14 0.15 -0.08 -0.34 5 6 -0.04 -0.01 0.07 0.06 -0.07 -0.05 0.05 0.04 0.09 6 6 0.01 0.17 0.01 0.05 0.03 -0.04 0.14 -0.03 0.07 7 1 0.07 0.44 -0.31 -0.04 0.05 -0.10 0.12 -0.17 0.26 8 1 -0.05 0.43 0.35 0.06 0.07 0.02 0.23 -0.16 -0.10 9 6 0.07 -0.04 -0.01 0.07 0.05 0.05 0.14 0.07 0.02 10 1 0.19 -0.01 0.04 0.13 0.07 0.07 0.10 0.06 0.00 11 1 0.04 -0.11 0.03 0.05 -0.02 0.08 0.19 0.06 -0.01 12 6 0.11 0.00 -0.05 -0.06 0.01 0.03 -0.03 -0.01 0.02 13 1 0.19 -0.03 -0.09 -0.08 0.03 0.07 -0.15 0.02 0.04 14 1 0.11 0.01 -0.06 -0.17 0.03 0.10 -0.12 0.05 0.06 15 1 0.09 0.10 -0.05 -0.07 -0.09 -0.09 -0.01 -0.19 -0.06 16 6 0.05 -0.03 0.07 -0.13 0.11 0.09 -0.08 -0.08 -0.02 17 1 0.09 -0.03 0.08 -0.16 0.00 0.36 -0.06 -0.01 -0.20 18 1 0.09 -0.09 0.15 -0.21 0.37 -0.10 -0.18 -0.16 -0.15 19 1 0.10 0.03 0.00 -0.24 0.23 0.21 -0.18 -0.23 0.13 20 8 -0.10 0.00 0.03 0.00 -0.14 -0.01 -0.10 0.07 0.03 21 8 0.00 -0.10 -0.08 0.00 -0.13 0.02 0.00 0.03 -0.03 13 14 15 A A A Frequencies -- 534.5672 564.4948 715.5683 Red. masses -- 2.3183 3.6031 2.4803 Frc consts -- 0.3903 0.6765 0.7483 IR Inten -- 1.7010 6.0399 2.7301 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.02 -0.06 0.33 -0.15 -0.14 -0.10 0.04 0.11 2 6 0.15 -0.01 -0.07 0.10 -0.02 -0.04 -0.14 0.00 0.07 3 1 0.19 0.02 -0.12 -0.22 -0.13 0.09 -0.06 0.02 0.07 4 1 0.18 0.03 -0.12 0.18 -0.22 -0.06 -0.23 0.03 0.16 5 6 0.13 -0.07 0.01 0.06 0.21 0.02 -0.04 0.00 -0.03 6 6 -0.02 0.00 0.14 -0.03 0.03 0.10 0.05 -0.02 0.17 7 1 -0.04 0.24 -0.19 0.08 -0.05 0.25 0.05 0.08 0.04 8 1 -0.12 0.22 0.42 -0.15 -0.09 -0.07 -0.02 0.06 0.27 9 6 -0.11 -0.06 0.00 -0.09 -0.06 0.00 0.10 0.00 0.06 10 1 -0.35 -0.15 -0.14 -0.21 -0.11 -0.09 -0.26 -0.18 -0.26 11 1 0.02 0.18 -0.14 0.01 0.08 -0.11 0.27 0.45 -0.16 12 6 0.01 0.01 -0.02 0.02 -0.02 -0.02 0.03 -0.02 -0.01 13 1 0.08 -0.06 -0.12 0.09 -0.06 -0.09 -0.02 -0.12 -0.19 14 1 0.13 0.05 -0.09 0.14 0.00 -0.08 -0.12 0.22 0.03 15 1 0.01 0.17 0.10 0.03 0.14 0.10 0.01 -0.09 -0.15 16 6 -0.03 -0.06 0.04 0.00 0.18 -0.15 0.01 0.08 -0.10 17 1 -0.12 -0.06 0.03 -0.05 0.22 -0.23 0.01 0.10 -0.14 18 1 -0.13 0.05 -0.13 -0.05 0.22 -0.23 0.02 0.06 -0.08 19 1 -0.13 -0.19 0.19 -0.06 0.08 -0.06 0.03 0.09 -0.13 20 8 -0.07 0.03 -0.07 -0.06 -0.04 0.15 0.03 -0.11 -0.14 21 8 -0.01 0.09 0.01 0.00 -0.20 -0.03 0.00 0.02 0.04 16 17 18 A A A Frequencies -- 791.3339 842.8447 853.7555 Red. masses -- 2.2276 1.8356 2.0899 Frc consts -- 0.8219 0.7683 0.8975 IR Inten -- 5.9685 4.1873 2.6010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.00 0.07 -0.05 -0.09 0.21 0.04 -0.01 2 6 0.00 0.02 0.01 0.05 0.04 -0.01 0.06 -0.02 -0.07 3 1 -0.08 0.01 0.02 -0.16 -0.02 0.04 0.27 0.01 -0.04 4 1 0.05 0.00 -0.04 0.17 -0.05 -0.12 -0.12 0.03 0.13 5 6 0.02 0.11 0.07 -0.01 0.13 0.05 -0.06 -0.03 -0.07 6 6 0.00 0.08 0.08 -0.03 0.04 -0.12 -0.11 0.14 0.12 7 1 0.04 -0.05 0.28 0.01 -0.06 0.03 -0.25 -0.19 0.50 8 1 0.10 -0.05 -0.08 -0.12 -0.05 -0.26 0.00 -0.17 -0.29 9 6 -0.06 0.02 -0.06 0.01 -0.04 0.05 0.05 0.08 0.03 10 1 0.20 0.22 0.26 -0.02 -0.25 -0.28 0.12 -0.01 -0.10 11 1 -0.01 -0.45 0.01 -0.10 0.34 0.04 0.13 0.12 -0.04 12 6 -0.01 -0.01 -0.04 0.00 -0.01 0.05 0.06 -0.10 -0.07 13 1 0.04 0.15 0.23 0.07 -0.23 -0.31 0.09 -0.15 -0.14 14 1 0.23 -0.37 -0.11 -0.16 0.36 0.07 0.05 -0.04 -0.07 15 1 0.04 0.06 0.21 -0.07 0.11 -0.14 0.05 -0.08 -0.11 16 6 -0.01 0.00 0.05 -0.01 -0.05 0.12 -0.03 -0.07 0.02 17 1 0.01 0.09 -0.19 0.03 0.02 -0.07 0.04 -0.16 0.26 18 1 -0.03 -0.15 0.05 0.00 -0.23 0.19 0.05 -0.01 0.14 19 1 -0.02 -0.16 0.09 0.03 -0.17 0.09 0.03 0.16 -0.09 20 8 0.01 -0.14 -0.17 0.02 -0.07 -0.06 -0.02 0.02 0.02 21 8 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 918.2023 950.8005 971.8875 Red. masses -- 1.6074 1.4469 1.8464 Frc consts -- 0.7984 0.7707 1.0276 IR Inten -- 3.1247 0.7636 1.2424 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.04 0.07 0.28 -0.11 -0.13 0.50 -0.03 -0.15 2 6 -0.04 -0.03 0.02 -0.09 0.08 0.02 0.03 0.05 -0.10 3 1 0.06 0.02 -0.05 -0.39 -0.08 0.28 0.01 -0.05 0.13 4 1 -0.06 0.05 0.01 -0.13 -0.17 0.13 -0.17 -0.11 0.18 5 6 0.02 -0.06 -0.02 0.08 0.02 -0.05 -0.11 0.07 -0.06 6 6 0.11 0.09 0.00 -0.01 0.01 -0.01 0.08 -0.04 0.05 7 1 0.12 -0.08 0.23 -0.08 -0.02 0.01 0.35 0.11 -0.03 8 1 0.30 -0.06 -0.20 -0.03 -0.01 -0.04 -0.09 0.03 0.13 9 6 -0.05 -0.08 -0.01 0.00 0.01 0.01 0.04 -0.08 -0.03 10 1 0.19 -0.19 -0.16 0.00 0.01 0.01 -0.12 -0.04 0.02 11 1 0.02 -0.09 -0.06 0.00 0.00 0.00 0.18 -0.08 -0.13 12 6 -0.09 0.02 0.07 0.00 -0.01 -0.01 -0.05 0.10 0.03 13 1 0.24 -0.15 -0.17 0.02 -0.01 0.00 -0.09 0.18 0.17 14 1 0.13 0.14 -0.07 0.02 -0.03 -0.02 0.01 -0.03 0.03 15 1 -0.14 0.54 0.24 0.01 0.00 0.01 -0.02 0.06 0.13 16 6 0.00 -0.01 -0.05 0.08 -0.09 0.01 -0.07 -0.07 0.04 17 1 0.01 -0.08 0.14 -0.17 -0.21 0.32 0.08 -0.14 0.21 18 1 0.02 0.12 -0.05 -0.08 0.35 -0.32 0.07 -0.14 0.28 19 1 0.01 0.13 -0.07 -0.16 -0.08 0.33 0.06 0.18 -0.16 20 8 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1025.0135 1084.1334 1085.1915 Red. masses -- 1.2840 1.5844 1.4308 Frc consts -- 0.7948 1.0972 0.9928 IR Inten -- 0.0911 1.0766 2.0800 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.10 -0.05 0.27 -0.10 -0.17 -0.09 -0.01 0.01 2 6 0.04 0.04 0.09 0.02 0.09 -0.02 0.00 0.00 0.02 3 1 -0.36 0.00 0.00 -0.26 -0.05 0.16 -0.03 0.01 -0.02 4 1 0.42 -0.04 -0.31 0.06 -0.15 0.00 0.04 0.02 -0.03 5 6 0.01 0.00 0.00 -0.03 -0.05 -0.01 0.02 -0.01 -0.04 6 6 0.01 0.01 0.00 0.05 -0.07 0.00 -0.07 -0.02 -0.02 7 1 -0.03 0.00 0.00 -0.25 0.00 -0.21 -0.33 -0.05 -0.09 8 1 -0.15 -0.02 -0.04 0.36 0.09 0.24 -0.33 -0.05 -0.08 9 6 -0.01 0.00 0.03 -0.02 0.12 0.04 0.13 -0.01 0.02 10 1 -0.16 0.02 0.05 0.12 0.09 0.02 0.02 -0.11 -0.15 11 1 0.08 0.04 -0.04 -0.02 0.02 0.07 0.50 0.00 -0.26 12 6 0.00 0.00 -0.03 -0.04 -0.10 -0.02 -0.09 0.03 -0.02 13 1 -0.02 0.05 0.07 0.24 -0.22 -0.17 0.11 0.12 0.15 14 1 0.04 -0.11 -0.03 0.17 -0.05 -0.15 0.21 -0.18 -0.14 15 1 0.02 -0.05 0.03 -0.07 0.25 0.09 -0.05 0.24 0.29 16 6 -0.05 -0.05 -0.06 -0.05 0.04 0.01 0.01 0.02 0.04 17 1 0.09 -0.20 0.32 0.07 0.10 -0.15 -0.01 0.08 -0.13 18 1 0.11 0.08 0.16 0.01 -0.19 0.15 -0.03 -0.10 0.00 19 1 0.06 0.36 -0.27 0.07 0.01 -0.13 0.00 -0.15 0.08 20 8 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 21 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1113.7677 1186.3656 1231.6284 Red. masses -- 2.1223 2.2326 2.3252 Frc consts -- 1.5511 1.8514 2.0781 IR Inten -- 1.5233 24.2147 12.4266 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.09 -0.10 -0.08 0.12 0.15 -0.08 0.09 0.10 2 6 0.06 0.05 0.02 0.02 -0.09 -0.02 -0.09 -0.02 -0.01 3 1 -0.19 -0.01 0.05 0.32 0.04 -0.16 -0.01 -0.03 0.08 4 1 0.23 -0.09 -0.13 -0.06 0.16 0.00 -0.29 0.05 0.20 5 6 -0.05 -0.05 0.05 -0.06 0.17 0.10 0.27 0.06 -0.06 6 6 -0.14 -0.05 0.09 -0.03 -0.12 -0.02 0.00 -0.04 0.05 7 1 -0.18 -0.03 0.06 0.11 0.08 -0.21 -0.22 0.02 -0.13 8 1 0.11 0.00 0.18 -0.18 0.06 0.21 -0.37 -0.06 -0.01 9 6 0.08 -0.04 -0.17 0.05 0.12 -0.02 -0.02 0.04 -0.10 10 1 0.58 -0.09 -0.20 0.14 0.14 0.03 0.15 0.13 0.06 11 1 -0.04 -0.26 -0.03 0.00 0.01 0.05 -0.05 -0.19 -0.03 12 6 0.01 0.07 0.10 -0.05 -0.07 0.02 0.02 -0.02 0.06 13 1 -0.06 -0.02 -0.08 0.21 -0.18 -0.13 -0.01 -0.13 -0.14 14 1 -0.17 0.33 0.16 0.15 0.03 -0.12 -0.06 0.20 0.06 15 1 -0.03 0.04 -0.13 -0.09 0.26 0.10 -0.03 0.05 -0.13 16 6 0.01 0.01 -0.04 0.03 -0.08 -0.06 -0.11 -0.02 0.02 17 1 -0.02 -0.01 0.01 -0.08 -0.21 0.30 0.25 -0.03 0.05 18 1 0.00 0.10 -0.08 0.05 0.28 -0.10 0.09 -0.19 0.36 19 1 -0.02 0.06 -0.02 -0.11 0.19 0.08 0.11 0.08 -0.26 20 8 0.01 -0.01 -0.01 0.00 -0.05 0.02 -0.01 0.01 0.01 21 8 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1265.3930 1290.8508 1319.4675 Red. masses -- 2.4779 3.3061 1.8754 Frc consts -- 2.3377 3.2458 1.9237 IR Inten -- 2.6340 7.7736 11.3037 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.06 -0.01 0.09 0.07 0.06 0.21 -0.01 -0.08 2 6 0.03 -0.01 0.06 -0.02 -0.02 -0.03 -0.02 0.05 -0.05 3 1 -0.09 0.05 -0.13 0.14 -0.01 0.03 0.07 -0.05 0.19 4 1 0.18 0.05 -0.13 -0.09 0.04 0.04 -0.03 -0.20 0.06 5 6 -0.09 0.02 -0.17 0.05 0.07 0.11 0.03 -0.15 0.18 6 6 0.03 -0.01 0.06 -0.04 -0.03 -0.02 -0.04 0.03 -0.05 7 1 0.42 0.12 0.04 -0.18 -0.05 -0.05 0.37 0.03 0.13 8 1 -0.32 -0.06 -0.03 0.26 0.06 0.11 -0.51 -0.07 -0.19 9 6 -0.01 0.07 -0.06 0.02 -0.03 0.05 0.07 0.02 -0.04 10 1 -0.11 0.28 0.24 0.31 -0.28 -0.31 -0.27 0.19 0.19 11 1 0.09 -0.16 -0.08 -0.26 0.25 0.20 -0.07 0.04 0.06 12 6 0.00 -0.05 0.07 -0.02 0.04 -0.08 -0.03 -0.04 0.02 13 1 0.08 -0.21 -0.19 -0.03 0.18 0.16 0.10 -0.06 -0.01 14 1 0.02 0.19 0.01 0.02 -0.22 -0.05 0.07 0.10 -0.06 15 1 -0.06 0.12 -0.11 0.05 -0.06 0.15 -0.05 0.13 0.03 16 6 0.05 -0.01 0.05 -0.03 -0.04 -0.05 -0.01 0.02 -0.03 17 1 -0.12 -0.01 0.02 0.07 -0.12 0.16 0.05 0.08 -0.17 18 1 -0.06 -0.10 -0.08 0.08 0.10 0.09 -0.03 0.14 -0.09 19 1 -0.04 -0.21 0.20 -0.03 0.14 -0.06 0.07 0.16 -0.16 20 8 0.01 0.13 -0.08 0.01 0.19 -0.17 0.00 0.02 -0.05 21 8 -0.01 -0.13 0.09 -0.01 -0.18 0.15 0.00 -0.01 0.02 31 32 33 A A A Frequencies -- 1324.2965 1393.3480 1402.1705 Red. masses -- 1.2908 1.3695 1.4396 Frc consts -- 1.3338 1.5666 1.6676 IR Inten -- 1.4375 1.4476 5.0387 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.03 -0.01 0.05 0.00 -0.01 -0.08 0.05 0.05 2 6 0.00 0.01 0.02 -0.02 0.01 0.00 0.01 -0.01 0.00 3 1 -0.09 0.00 0.00 0.08 0.00 0.05 -0.08 -0.03 0.04 4 1 0.02 -0.02 0.01 0.03 -0.08 -0.03 -0.05 0.04 0.04 5 6 0.03 -0.02 -0.09 0.04 -0.02 0.02 0.05 0.02 -0.01 6 6 -0.04 -0.03 0.04 -0.07 -0.03 -0.05 -0.14 0.01 -0.04 7 1 0.50 0.08 0.12 0.52 0.07 0.06 0.20 -0.02 0.15 8 1 -0.16 -0.02 0.05 0.07 0.03 0.04 0.58 0.11 0.13 9 6 0.04 0.02 0.00 -0.09 0.06 0.08 0.09 -0.04 -0.02 10 1 0.32 -0.12 -0.19 0.28 -0.13 -0.20 -0.44 0.16 0.24 11 1 -0.45 0.30 0.32 0.48 -0.19 -0.29 0.02 0.05 0.01 12 6 -0.05 0.01 -0.05 0.01 0.04 0.02 -0.03 -0.01 0.02 13 1 0.08 0.09 0.10 0.03 -0.10 -0.19 0.09 -0.03 0.00 14 1 0.11 -0.14 -0.11 0.08 -0.17 0.01 0.06 0.07 -0.04 15 1 -0.01 0.02 0.11 0.03 -0.24 -0.13 -0.04 0.04 0.01 16 6 -0.01 0.02 0.02 -0.01 0.01 -0.02 -0.02 0.04 -0.04 17 1 0.03 0.02 0.00 0.05 -0.02 0.06 0.07 -0.09 0.26 18 1 -0.02 -0.09 0.03 0.03 -0.03 0.05 0.09 -0.18 0.17 19 1 0.02 -0.10 0.00 -0.01 -0.05 -0.01 -0.07 -0.21 0.08 20 8 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1409.9484 1429.5152 1431.7910 Red. masses -- 1.3586 1.2788 1.2694 Frc consts -- 1.5913 1.5397 1.5332 IR Inten -- 20.5830 8.5604 8.7736 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.22 -0.11 -0.22 0.12 0.09 0.10 -0.05 -0.03 2 6 -0.12 0.00 0.08 0.06 -0.02 -0.02 -0.02 0.00 0.01 3 1 0.42 0.22 -0.26 -0.28 -0.10 0.06 0.10 0.04 -0.04 4 1 0.29 -0.03 -0.35 -0.15 0.13 0.16 0.06 -0.02 -0.07 5 6 0.04 0.03 -0.05 0.01 0.02 -0.03 -0.01 0.00 0.01 6 6 -0.04 0.00 0.00 -0.05 -0.01 0.00 0.04 0.01 0.02 7 1 0.05 0.01 0.02 0.09 0.07 -0.04 -0.21 0.01 -0.08 8 1 0.20 0.02 0.05 0.24 -0.03 -0.02 -0.09 -0.06 -0.09 9 6 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.03 -0.03 -0.03 10 1 -0.10 0.04 0.05 -0.10 0.01 0.02 -0.08 0.03 0.05 11 1 -0.03 0.01 0.02 0.02 -0.02 0.00 -0.17 0.05 0.10 12 6 0.00 -0.01 0.00 -0.02 0.03 0.02 -0.06 0.10 0.06 13 1 0.02 0.01 0.04 0.15 -0.07 -0.12 0.29 -0.21 -0.38 14 1 -0.01 0.05 -0.01 0.11 -0.09 -0.04 0.33 -0.37 -0.09 15 1 -0.01 0.03 0.03 0.00 -0.18 -0.04 -0.01 -0.46 -0.18 16 6 -0.02 -0.05 0.05 -0.01 -0.09 0.08 0.01 0.02 -0.02 17 1 0.10 0.07 -0.22 0.02 0.13 -0.45 -0.08 -0.03 0.11 18 1 -0.05 0.20 -0.07 -0.10 0.36 -0.17 0.02 -0.12 0.04 19 1 0.09 0.13 -0.12 0.12 0.37 -0.17 -0.05 -0.04 0.06 20 8 0.00 0.00 0.01 0.00 0.01 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 37 38 39 A A A Frequencies -- 1475.4746 1484.7203 1490.3510 Red. masses -- 1.0808 1.0603 1.0559 Frc consts -- 1.3863 1.3771 1.3818 IR Inten -- 1.0100 2.1022 2.6573 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.14 -0.12 0.01 -0.23 -0.20 0.25 0.08 0.10 2 6 0.02 0.00 0.01 0.03 0.00 0.02 0.00 -0.03 0.00 3 1 -0.11 0.07 -0.22 -0.12 0.11 -0.31 -0.22 -0.02 -0.09 4 1 -0.12 0.10 0.12 -0.14 0.09 0.16 -0.02 0.35 -0.09 5 6 -0.01 0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.02 6 6 0.03 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.02 7 1 -0.07 -0.39 0.45 0.02 0.13 -0.16 0.02 0.10 -0.11 8 1 -0.21 0.37 0.45 0.02 -0.14 -0.17 0.00 -0.10 -0.12 9 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.03 0.01 10 1 -0.04 -0.03 -0.05 0.13 0.09 0.16 -0.17 -0.12 -0.22 11 1 -0.02 -0.07 0.02 0.06 0.20 -0.09 -0.04 -0.30 0.10 12 6 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.01 13 1 -0.02 -0.02 -0.04 0.08 -0.02 -0.03 0.17 0.04 0.09 14 1 0.10 -0.05 -0.04 -0.07 0.00 0.04 0.00 0.15 -0.03 15 1 -0.02 -0.03 -0.10 0.03 -0.05 0.10 0.03 -0.12 0.04 16 6 -0.01 0.00 0.01 -0.03 0.00 -0.02 -0.01 0.03 0.02 17 1 0.17 0.00 0.01 0.47 0.01 -0.03 0.17 -0.07 0.24 18 1 -0.04 0.12 -0.07 0.14 0.36 0.15 -0.19 -0.03 -0.27 19 1 0.07 -0.11 -0.07 -0.09 -0.29 0.13 0.24 -0.28 -0.27 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 40 41 42 A A A Frequencies -- 1499.5385 1501.5228 1507.5188 Red. masses -- 1.0656 1.0474 1.0418 Frc consts -- 1.4118 1.3913 1.3950 IR Inten -- 8.0156 3.7117 7.5193 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.28 0.23 0.30 0.15 0.17 -0.04 0.05 0.04 2 6 -0.01 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 -0.01 3 1 0.20 -0.15 0.44 -0.23 -0.05 -0.02 0.05 -0.03 0.09 4 1 0.20 -0.22 -0.18 0.02 0.39 -0.15 0.04 -0.06 -0.03 5 6 -0.03 0.02 -0.03 0.01 -0.02 0.01 -0.02 0.00 0.00 6 6 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 7 1 -0.07 -0.08 0.07 0.03 -0.02 0.03 -0.02 0.07 -0.09 8 1 -0.03 0.07 0.10 -0.02 0.01 0.01 0.05 -0.07 -0.08 9 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.01 0.00 0.02 10 1 0.09 0.08 0.13 0.22 0.15 0.26 -0.06 -0.08 -0.10 11 1 0.01 0.14 -0.06 0.05 0.36 -0.12 -0.04 -0.05 0.07 12 6 -0.01 0.01 -0.01 0.02 0.01 0.01 0.01 -0.01 0.04 13 1 0.13 -0.03 -0.04 -0.30 -0.09 -0.19 -0.40 0.08 0.11 14 1 -0.08 0.01 0.04 -0.03 -0.30 0.08 0.43 -0.07 -0.21 15 1 0.04 -0.10 0.13 -0.03 0.22 -0.02 -0.17 0.25 -0.56 16 6 -0.02 0.00 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 17 1 0.38 -0.02 0.05 -0.07 -0.01 0.04 0.22 0.00 -0.01 18 1 -0.05 0.25 -0.10 -0.08 -0.08 -0.10 0.03 0.18 0.02 19 1 0.10 -0.31 -0.09 0.07 0.01 -0.09 0.00 -0.14 0.02 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 43 44 45 A A A Frequencies -- 1511.8968 1522.8979 3046.0881 Red. masses -- 1.0662 1.0624 1.0614 Frc consts -- 1.4360 1.4517 5.8025 IR Inten -- 10.3057 6.8936 19.2369 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.09 0.10 -0.23 -0.20 -0.20 0.00 -0.02 0.02 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 3 1 -0.10 -0.03 0.01 0.14 0.08 -0.10 -0.01 0.04 0.02 4 1 0.02 0.19 -0.09 -0.09 -0.26 0.20 -0.02 -0.01 -0.02 5 6 0.00 -0.01 0.00 0.01 0.03 0.02 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.03 7 1 -0.01 -0.05 0.05 -0.02 0.04 -0.07 0.09 -0.30 -0.22 8 1 -0.04 0.04 0.04 0.09 -0.03 -0.04 0.00 0.15 -0.10 9 6 -0.04 -0.03 0.00 -0.02 -0.03 0.00 -0.03 -0.05 -0.01 10 1 0.22 0.07 0.16 0.17 0.10 0.20 0.01 0.51 -0.35 11 1 0.08 0.22 -0.14 0.07 0.25 -0.11 0.37 0.09 0.52 12 6 -0.03 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 13 1 0.31 0.18 0.35 0.00 0.04 0.07 0.00 -0.01 0.01 14 1 0.25 0.45 -0.23 0.09 0.06 -0.06 0.00 0.00 -0.01 15 1 -0.03 -0.25 -0.22 -0.03 -0.01 -0.10 -0.09 -0.02 0.02 16 6 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 17 1 -0.09 0.02 -0.06 -0.10 -0.07 0.21 0.00 -0.02 -0.01 18 1 0.07 -0.04 0.10 -0.27 -0.18 -0.36 -0.03 0.00 0.02 19 1 -0.09 0.09 0.09 0.29 -0.05 -0.34 0.02 0.00 0.01 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 46 47 48 A A A Frequencies -- 3052.1561 3053.8055 3059.4058 Red. masses -- 1.0369 1.0611 1.0360 Frc consts -- 5.6910 5.8305 5.7133 IR Inten -- 23.8653 17.4206 14.4223 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.08 -0.09 -0.01 -0.30 0.32 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 -0.01 3 1 0.00 0.01 0.00 0.02 -0.14 -0.06 -0.07 0.47 0.20 4 1 0.00 0.00 0.00 0.10 0.03 0.09 -0.38 -0.11 -0.35 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 0.01 0.00 -0.06 0.00 0.00 -0.01 7 1 0.01 -0.04 -0.03 -0.15 0.48 0.34 -0.02 0.07 0.05 8 1 0.00 0.02 -0.01 -0.01 -0.48 0.34 0.00 -0.08 0.06 9 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.01 10 1 0.00 0.04 -0.03 0.01 0.36 -0.24 0.00 0.03 -0.02 11 1 -0.01 0.00 -0.02 0.06 0.01 0.09 -0.03 -0.01 -0.05 12 6 -0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.55 0.35 0.00 -0.05 0.03 0.00 0.00 0.00 14 1 -0.24 -0.06 -0.41 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.56 0.11 -0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 17 1 0.00 0.00 0.00 0.00 -0.09 -0.04 0.00 -0.28 -0.11 18 1 0.00 0.00 0.00 -0.07 0.01 0.05 -0.22 0.04 0.13 19 1 0.00 0.00 0.00 0.07 0.01 0.05 0.23 0.04 0.17 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 49 50 51 A A A Frequencies -- 3063.5617 3078.6859 3099.0800 Red. masses -- 1.0376 1.0993 1.1015 Frc consts -- 5.7375 6.1387 6.2328 IR Inten -- 16.1099 19.8184 15.7578 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.16 0.18 0.00 -0.01 0.01 0.00 -0.03 0.03 2 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 -0.04 0.24 0.10 0.00 0.00 0.00 0.01 -0.04 -0.02 4 1 -0.20 -0.06 -0.19 -0.02 -0.01 -0.02 -0.02 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 -0.02 0.01 -0.02 -0.01 0.01 -0.09 0.01 7 1 -0.03 0.11 0.08 -0.08 0.26 0.19 -0.14 0.45 0.34 8 1 0.00 -0.14 0.10 0.00 0.03 -0.03 0.02 0.60 -0.45 9 6 0.00 -0.01 0.00 -0.03 0.03 -0.07 0.00 -0.02 0.02 10 1 0.00 0.09 -0.06 -0.03 -0.46 0.30 0.01 0.20 -0.14 11 1 0.03 0.01 0.03 0.42 0.12 0.57 -0.06 -0.02 -0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 13 1 0.00 -0.01 0.01 0.01 0.07 -0.04 -0.01 -0.08 0.05 14 1 0.00 0.00 0.00 -0.10 -0.03 -0.17 0.04 0.01 0.06 15 1 -0.01 0.00 0.00 0.04 0.01 -0.01 -0.05 -0.01 0.01 16 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.48 0.19 0.00 -0.03 -0.01 0.00 0.00 0.00 18 1 0.39 -0.06 -0.24 0.01 0.00 -0.01 0.01 0.00 0.00 19 1 -0.40 -0.06 -0.30 0.03 0.00 0.02 -0.02 0.00 -0.02 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 52 53 54 A A A Frequencies -- 3122.0233 3133.8700 3136.1424 Red. masses -- 1.1022 1.1013 1.1029 Frc consts -- 6.3296 6.3729 6.3913 IR Inten -- 32.6383 31.1047 3.0278 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.05 3 1 0.00 -0.01 0.00 0.01 -0.04 -0.02 -0.10 0.54 0.22 4 1 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.42 0.11 0.38 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.03 0.02 0.00 -0.01 0.00 -0.01 0.03 0.02 8 1 0.00 0.04 -0.03 0.00 -0.02 0.02 0.00 0.01 -0.01 9 6 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 10 1 0.00 0.14 -0.09 0.00 -0.08 0.05 0.00 -0.01 0.00 11 1 -0.02 -0.01 -0.03 0.09 0.03 0.13 0.01 0.00 0.01 12 6 -0.05 -0.06 0.05 -0.06 0.00 -0.06 0.00 0.00 0.00 13 1 0.03 0.58 -0.36 -0.03 -0.24 0.13 0.00 -0.02 0.01 14 1 -0.05 -0.02 -0.05 0.42 0.12 0.73 0.03 0.01 0.06 15 1 0.67 0.11 -0.14 0.37 0.07 -0.10 0.03 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.03 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.36 -0.14 18 1 -0.01 0.00 0.01 0.03 0.00 -0.02 0.04 0.00 -0.01 19 1 -0.01 0.00 -0.01 0.03 0.00 0.02 -0.30 -0.04 -0.22 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 55 56 57 A A A Frequencies -- 3141.5488 3145.9078 3150.1502 Red. masses -- 1.1023 1.1024 1.1027 Frc consts -- 6.4094 6.4283 6.4473 IR Inten -- 29.3761 15.1134 11.6810 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.02 0.00 -0.05 0.05 -0.03 -0.57 0.63 2 6 -0.02 -0.04 -0.03 0.00 0.00 -0.01 -0.02 0.07 -0.06 3 1 -0.07 0.36 0.15 0.00 -0.01 0.00 0.05 -0.31 -0.14 4 1 0.26 0.07 0.24 0.02 0.01 0.02 0.27 0.09 0.24 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 0.03 0.02 0.00 0.01 0.01 0.01 -0.02 -0.01 8 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 12 6 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 -0.02 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.05 -0.05 0.08 -0.03 -0.03 -0.01 0.00 0.00 17 1 -0.01 0.56 0.22 0.01 0.32 0.13 0.00 -0.01 0.00 18 1 -0.03 -0.01 0.00 -0.70 0.10 0.45 0.05 -0.01 -0.03 19 1 0.46 0.06 0.35 -0.31 -0.05 -0.25 0.04 0.01 0.04 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 702.082361087.031261322.57989 X 0.99843 -0.05467 -0.01240 Y 0.05430 0.99811 -0.02862 Z 0.01394 0.02790 0.99951 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12337 0.07968 0.06549 Rotational constants (GHZ): 2.57055 1.66025 1.36456 Zero-point vibrational energy 487411.4 (Joules/Mol) 116.49412 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.38 154.72 226.90 304.77 326.77 (Kelvin) 359.27 373.50 426.35 484.24 511.31 546.15 599.52 769.12 812.18 1029.54 1138.55 1212.66 1228.36 1321.09 1367.99 1398.33 1474.76 1559.82 1561.35 1602.46 1706.91 1772.04 1820.62 1857.24 1898.42 1905.36 2004.71 2017.41 2028.60 2056.75 2060.03 2122.88 2136.18 2144.28 2157.50 2160.35 2168.98 2175.28 2191.11 4382.64 4391.37 4393.74 4401.80 4407.78 4429.54 4458.88 4491.89 4508.93 4512.20 4519.98 4526.25 4532.36 Zero-point correction= 0.185645 (Hartree/Particle) Thermal correction to Energy= 0.195504 Thermal correction to Enthalpy= 0.196449 Thermal correction to Gibbs Free Energy= 0.150927 Sum of electronic and zero-point Energies= -386.637365 Sum of electronic and thermal Energies= -386.627506 Sum of electronic and thermal Enthalpies= -386.626562 Sum of electronic and thermal Free Energies= -386.672083 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.681 36.212 95.808 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.403 Vibrational 120.903 30.251 25.839 Vibration 1 0.599 1.964 3.938 Vibration 2 0.606 1.943 3.313 Vibration 3 0.621 1.894 2.577 Vibration 4 0.643 1.823 2.028 Vibration 5 0.651 1.800 1.902 Vibration 6 0.662 1.763 1.733 Vibration 7 0.668 1.747 1.664 Vibration 8 0.690 1.681 1.438 Vibration 9 0.717 1.602 1.228 Vibration 10 0.731 1.564 1.142 Vibration 11 0.750 1.514 1.041 Vibration 12 0.780 1.434 0.903 Vibration 13 0.890 1.174 0.577 Vibration 14 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.378784D-69 -69.421609 -159.849161 Total V=0 0.931264D+16 15.969073 36.770150 Vib (Bot) 0.105741D-82 -82.975755 -191.058735 Vib (Bot) 1 0.263731D+01 0.421161 0.969759 Vib (Bot) 2 0.190555D+01 0.280021 0.644772 Vib (Bot) 3 0.128283D+01 0.108171 0.249072 Vib (Bot) 4 0.936945D+00 -0.028286 -0.065130 Vib (Bot) 5 0.868304D+00 -0.061328 -0.141214 Vib (Bot) 6 0.781721D+00 -0.106948 -0.246257 Vib (Bot) 7 0.748349D+00 -0.125896 -0.289886 Vib (Bot) 8 0.643096D+00 -0.191724 -0.441461 Vib (Bot) 9 0.552904D+00 -0.257350 -0.592571 Vib (Bot) 10 0.517346D+00 -0.286219 -0.659043 Vib (Bot) 11 0.476454D+00 -0.321979 -0.741385 Vib (Bot) 12 0.422460D+00 -0.374214 -0.861660 Vib (Bot) 13 0.297900D+00 -0.525929 -1.210996 Vib (Bot) 14 0.274124D+00 -0.562053 -1.294176 Vib (V=0) 0.259972D+03 2.414927 5.560575 Vib (V=0) 1 0.318429D+01 0.503012 1.158229 Vib (V=0) 2 0.247006D+01 0.392707 0.904242 Vib (V=0) 3 0.187683D+01 0.273425 0.629585 Vib (V=0) 4 0.156201D+01 0.193684 0.445974 Vib (V=0) 5 0.150197D+01 0.176662 0.406780 Vib (V=0) 6 0.142795D+01 0.154713 0.356239 Vib (V=0) 7 0.140001D+01 0.146132 0.336482 Vib (V=0) 8 0.131460D+01 0.118793 0.273532 Vib (V=0) 9 0.124545D+01 0.095328 0.219501 Vib (V=0) 10 0.121948D+01 0.086174 0.198422 Vib (V=0) 11 0.119066D+01 0.075787 0.174506 Vib (V=0) 12 0.115458D+01 0.062423 0.143735 Vib (V=0) 13 0.108202D+01 0.034234 0.078828 Vib (V=0) 14 0.107021D+01 0.029471 0.067858 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.359644D+06 5.555872 12.792869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001935 -0.000000371 0.000001514 2 6 0.000008019 0.000003240 -0.000001946 3 1 0.000000103 -0.000002287 0.000001662 4 1 0.000000519 0.000001024 0.000001564 5 6 -0.000008250 -0.000003830 0.000013829 6 6 -0.000003388 0.000001535 -0.000006839 7 1 0.000001504 -0.000002919 0.000001759 8 1 0.000001053 0.000000629 0.000002907 9 6 0.000001033 0.000001702 -0.000001084 10 1 0.000000147 -0.000002546 -0.000001942 11 1 0.000000202 -0.000000969 -0.000000739 12 6 -0.000000432 0.000001112 -0.000003326 13 1 0.000001604 -0.000000759 0.000000454 14 1 -0.000000435 -0.000001715 -0.000001028 15 1 0.000001094 -0.000002124 -0.000001115 16 6 -0.000004460 -0.000001300 -0.000004281 17 1 -0.000001045 -0.000001652 -0.000000867 18 1 -0.000001674 0.000002391 0.000002559 19 1 -0.000002259 0.000001440 0.000000834 20 8 0.000003119 0.000009490 -0.000008138 21 8 0.000001610 -0.000002091 0.000004223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013829 RMS 0.000003467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009294 RMS 0.000002193 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 --- 0.00199 0.00231 0.00287 0.00382 0.00652 Eigenvalues --- 0.00822 0.03325 0.03552 0.03784 0.03855 Eigenvalues --- 0.04115 0.04378 0.04476 0.04514 0.04549 Eigenvalues --- 0.04599 0.04641 0.06917 0.07052 0.07425 Eigenvalues --- 0.07844 0.10448 0.11898 0.12231 0.12307 Eigenvalues --- 0.12617 0.13124 0.13991 0.14401 0.14628 Eigenvalues --- 0.15065 0.16115 0.18152 0.18436 0.20950 Eigenvalues --- 0.22577 0.25061 0.27707 0.29199 0.29836 Eigenvalues --- 0.31751 0.32997 0.33340 0.33652 0.33850 Eigenvalues --- 0.33922 0.34023 0.34185 0.34321 0.34329 Eigenvalues --- 0.34462 0.34732 0.34858 0.34984 0.36088 Eigenvalues --- 0.37605 0.53557 Angle between quadratic step and forces= 70.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00000 0.00000 0.00000 0.00000 2.05663 R2 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R3 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R4 2.87264 -0.00001 0.00000 -0.00004 -0.00004 2.87260 R5 2.89038 0.00000 0.00000 -0.00002 -0.00002 2.89036 R6 2.86737 0.00000 0.00000 0.00001 0.00001 2.86738 R7 2.80289 0.00001 0.00000 0.00006 0.00006 2.80295 R8 2.06451 0.00000 0.00000 0.00001 0.00001 2.06452 R9 2.06354 0.00000 0.00000 0.00001 0.00001 2.06355 R10 2.88674 0.00000 0.00000 0.00001 0.00001 2.88675 R11 2.06452 0.00000 0.00000 0.00001 0.00001 2.06453 R12 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R13 2.88132 0.00000 0.00000 0.00000 0.00000 2.88132 R14 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R15 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R16 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R17 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R18 2.05707 0.00000 0.00000 0.00000 0.00000 2.05706 R19 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R20 2.45011 0.00000 0.00000 0.00000 0.00000 2.45011 A1 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A2 1.89907 0.00000 0.00000 0.00001 0.00001 1.89908 A3 1.93099 0.00000 0.00000 0.00001 0.00001 1.93100 A4 1.89383 0.00000 0.00000 -0.00001 -0.00001 1.89382 A5 1.91251 0.00000 0.00000 -0.00001 -0.00001 1.91250 A6 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A7 1.93357 0.00000 0.00000 0.00000 0.00000 1.93357 A8 1.94948 0.00000 0.00000 0.00001 0.00001 1.94948 A9 1.87667 0.00000 0.00000 0.00001 0.00001 1.87668 A10 1.98715 0.00000 0.00000 0.00002 0.00002 1.98716 A11 1.91434 0.00000 0.00000 -0.00003 -0.00003 1.91431 A12 1.79449 0.00000 0.00000 -0.00001 -0.00001 1.79448 A13 1.85477 0.00000 0.00000 0.00001 0.00001 1.85478 A14 1.87007 0.00000 0.00000 0.00000 0.00000 1.87007 A15 2.05821 0.00001 0.00000 0.00003 0.00003 2.05824 A16 1.85672 0.00000 0.00000 -0.00002 -0.00002 1.85671 A17 1.89598 0.00000 0.00000 -0.00003 -0.00003 1.89595 A18 1.91756 0.00000 0.00000 0.00000 0.00000 1.91755 A19 1.91757 0.00000 0.00000 0.00000 0.00000 1.91758 A20 1.86806 0.00000 0.00000 -0.00003 -0.00003 1.86803 A21 2.01117 0.00000 0.00000 0.00004 0.00004 2.01121 A22 1.84367 0.00000 0.00000 0.00000 0.00000 1.84367 A23 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A24 1.89956 0.00000 0.00000 -0.00001 -0.00001 1.89955 A25 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A26 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A27 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A28 1.87006 0.00000 0.00000 0.00002 0.00002 1.87008 A29 1.88680 0.00000 0.00000 0.00000 0.00000 1.88680 A30 1.88411 0.00000 0.00000 0.00000 0.00000 1.88411 A31 1.91178 0.00000 0.00000 0.00002 0.00002 1.91180 A32 1.94402 0.00000 0.00000 -0.00004 -0.00004 1.94399 A33 1.92955 0.00000 0.00000 0.00000 0.00000 1.92955 A34 1.89157 0.00000 0.00000 0.00000 0.00000 1.89157 A35 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A36 1.89240 0.00000 0.00000 0.00002 0.00002 1.89241 A37 1.98098 -0.00001 0.00000 -0.00003 -0.00003 1.98095 D1 0.92421 0.00000 0.00000 -0.00006 -0.00006 0.92415 D2 -3.12378 0.00000 0.00000 -0.00003 -0.00003 -3.12381 D3 -1.16749 0.00000 0.00000 -0.00004 -0.00004 -1.16753 D4 -1.16815 0.00000 0.00000 -0.00006 -0.00006 -1.16820 D5 1.06705 0.00000 0.00000 -0.00003 -0.00003 1.06702 D6 3.02333 0.00000 0.00000 -0.00003 -0.00003 3.02330 D7 3.02884 0.00000 0.00000 -0.00005 -0.00005 3.02880 D8 -1.01915 0.00000 0.00000 -0.00002 -0.00002 -1.01916 D9 0.93713 0.00000 0.00000 -0.00002 -0.00002 0.93711 D10 0.84807 0.00000 0.00000 0.00005 0.00005 0.84812 D11 -1.13155 0.00000 0.00000 0.00006 0.00006 -1.13149 D12 2.97909 0.00000 0.00000 0.00005 0.00005 2.97913 D13 -1.36650 0.00000 0.00000 0.00003 0.00003 -1.36647 D14 2.93707 0.00000 0.00000 0.00004 0.00004 2.93711 D15 0.76452 0.00000 0.00000 0.00002 0.00002 0.76455 D16 2.91708 0.00000 0.00000 0.00005 0.00005 2.91712 D17 0.93746 0.00000 0.00000 0.00006 0.00006 0.93752 D18 -1.23509 0.00000 0.00000 0.00004 0.00004 -1.23504 D19 -1.20852 0.00000 0.00000 -0.00001 -0.00001 -1.20852 D20 2.98229 0.00000 0.00000 0.00001 0.00001 2.98230 D21 0.87704 0.00000 0.00000 0.00001 0.00001 0.87705 D22 0.99773 0.00000 0.00000 0.00002 0.00002 0.99775 D23 -1.09464 0.00000 0.00000 0.00003 0.00003 -1.09461 D24 3.08329 0.00000 0.00000 0.00004 0.00004 3.08333 D25 3.06725 0.00000 0.00000 -0.00001 -0.00001 3.06723 D26 0.97487 0.00000 0.00000 0.00000 0.00000 0.97487 D27 -1.13038 0.00000 0.00000 0.00000 0.00000 -1.13037 D28 1.05506 0.00000 0.00000 0.00004 0.00004 1.05510 D29 -1.04883 0.00000 0.00000 0.00005 0.00005 -1.04878 D30 3.11451 0.00000 0.00000 0.00005 0.00005 3.11455 D31 -1.04940 0.00000 0.00000 -0.00014 -0.00014 -1.04953 D32 -3.04310 0.00000 0.00000 -0.00012 -0.00012 -3.04321 D33 1.12519 0.00000 0.00000 -0.00011 -0.00011 1.12508 D34 1.06048 0.00000 0.00000 -0.00012 -0.00012 1.06036 D35 -0.93322 0.00000 0.00000 -0.00010 -0.00010 -0.93332 D36 -3.04812 0.00000 0.00000 -0.00009 -0.00009 -3.04822 D37 3.08500 0.00000 0.00000 -0.00015 -0.00015 3.08484 D38 1.09130 0.00000 0.00000 -0.00014 -0.00014 1.09116 D39 -1.02360 0.00000 0.00000 -0.00013 -0.00013 -1.02373 D40 0.93131 0.00000 0.00000 -0.00004 -0.00004 0.93126 D41 -1.15678 0.00000 0.00000 -0.00007 -0.00007 -1.15685 D42 3.02450 0.00000 0.00000 -0.00006 -0.00006 3.02444 D43 3.10685 0.00000 0.00000 -0.00002 -0.00002 3.10683 D44 1.01876 0.00000 0.00000 -0.00004 -0.00004 1.01872 D45 -1.08314 0.00000 0.00000 -0.00003 -0.00003 -1.08318 D46 -1.16641 0.00000 0.00000 -0.00003 -0.00003 -1.16644 D47 3.02869 0.00000 0.00000 -0.00005 -0.00005 3.02864 D48 0.92678 0.00000 0.00000 -0.00004 -0.00004 0.92674 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.732433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5173 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4832 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5276 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5247 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0897 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0886 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0892 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2965 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7354 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8087 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6375 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5084 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5787 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5214 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7851 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.6969 -DE/DX = 0.0 ! ! A9 A(2,5,20) 107.5251 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.8551 -DE/DX = 0.0 ! ! A11 A(6,5,20) 109.6837 -DE/DX = 0.0 ! ! A12 A(16,5,20) 102.8165 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.2703 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1469 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.9267 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.3824 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6314 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.868 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8689 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.0319 -DE/DX = 0.0 ! ! A21 A(6,9,12) 115.2315 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6346 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7639 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.8365 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9204 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9673 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5845 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.1466 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.1055 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9513 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.5368 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.3843 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.5552 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.3791 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.4833 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.4263 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.5018 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.9536 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -178.9792 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -66.8925 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.9299 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 61.1374 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 173.2241 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.5399 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -58.3929 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 53.6938 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 48.5906 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -64.8332 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 170.6891 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -78.2946 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 168.2816 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 43.8039 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 167.1362 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 53.7124 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -70.7653 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -69.2429 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 170.8728 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 50.2509 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 57.166 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -62.7183 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 176.6597 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 175.7404 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 55.8561 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -64.7658 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) 60.4504 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) -60.0934 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 178.4481 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -60.126 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -174.3565 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 64.4686 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.7609 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -53.4697 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -174.6446 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.7573 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 62.5267 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -58.6482 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 53.3599 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -66.2785 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 173.291 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 178.0093 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 58.3708 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -62.0596 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -66.8305 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 173.531 -DE/DX = 0.0 ! ! 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 5 days 6 hours 21 minutes 47.7 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 04:06:44 2018.