Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699682/Gau-31129.inp" -scrdir="/scratch/8699682/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 31140. 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-r04.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 -0.1318 0.73474 2.16408 6 -0.6474 1.10283 1.27007 1 -1.68787 0.76393 1.30615 1 -0.64254 2.1964 1.28805 6 0.03108 0.59364 0. 6 0.27856 -0.92284 0. 1 0.88848 -1.16844 0.88011 1 0.88848 -1.16844 -0.88011 6 -0.98469 -1.79819 0. 1 -1.60003 -1.56801 -0.87967 1 -1.60003 -1.56801 0.87967 6 -0.6474 -3.29468 0. 1 -0.06071 -3.56977 0.88551 1 -0.06071 -3.56977 -0.88551 1 -1.55803 -3.90504 0. 6 -0.6474 1.10283 -1.27007 1 -1.68787 0.76393 -1.30615 1 -0.1318 0.73474 -2.16408 1 -0.64254 2.1964 -1.28805 8 1.44507 1.11819 0. 8 1.52125 2.43503 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(2,3) 1.0949 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.5273 estimate D2E/DX2 ! ! R5 R(5,6) 1.5365 estimate D2E/DX2 ! ! R6 R(5,16) 1.5273 estimate D2E/DX2 ! ! R7 R(5,20) 1.5081 estimate D2E/DX2 ! ! R8 R(6,7) 1.0986 estimate D2E/DX2 ! ! R9 R(6,8) 1.0986 estimate D2E/DX2 ! ! R10 R(6,9) 1.5369 estimate D2E/DX2 ! ! R11 R(9,10) 1.0979 estimate D2E/DX2 ! ! R12 R(9,11) 1.0979 estimate D2E/DX2 ! ! R13 R(9,12) 1.534 estimate D2E/DX2 ! ! R14 R(12,13) 1.0973 estimate D2E/DX2 ! ! R15 R(12,14) 1.0973 estimate D2E/DX2 ! ! R16 R(12,15) 1.0963 estimate D2E/DX2 ! ! R17 R(16,17) 1.0949 estimate D2E/DX2 ! ! R18 R(16,18) 1.0957 estimate D2E/DX2 ! ! R19 R(16,19) 1.0937 estimate D2E/DX2 ! ! R20 R(20,21) 1.319 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4397 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6858 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9438 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2506 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.2655 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1845 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.615 estimate D2E/DX2 ! ! A8 A(2,5,16) 112.5204 estimate D2E/DX2 ! ! A9 A(2,5,20) 107.49 estimate D2E/DX2 ! ! A10 A(6,5,16) 113.615 estimate D2E/DX2 ! ! A11 A(6,5,20) 101.0851 estimate D2E/DX2 ! ! A12 A(16,5,20) 107.49 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.0629 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.0629 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.4513 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4742 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.2081 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2081 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.9536 estimate D2E/DX2 ! ! A20 A(6,9,11) 109.9536 estimate D2E/DX2 ! ! A21 A(6,9,12) 112.0185 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.4906 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.1323 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.1323 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.231 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.231 estimate D2E/DX2 ! ! A27 A(9,12,15) 111.1309 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.6094 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7318 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7318 estimate D2E/DX2 ! ! A31 A(5,16,17) 110.2655 estimate D2E/DX2 ! ! A32 A(5,16,18) 110.9438 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.1845 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.4397 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.2506 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.6858 estimate D2E/DX2 ! ! A37 A(5,20,21) 113.6644 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 49.9578 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -179.1552 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -61.0058 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -70.1978 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 60.6892 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 178.8386 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 170.3683 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -58.7447 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 59.4047 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -57.4076 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -172.249 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 65.1717 estimate D2E/DX2 ! ! D13 D(16,5,6,7) 172.249 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 57.4076 estimate D2E/DX2 ! ! D15 D(16,5,6,9) -65.1717 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 57.4207 estimate D2E/DX2 ! ! D17 D(20,5,6,8) -57.4207 estimate D2E/DX2 ! ! D18 D(20,5,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -60.6892 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 179.1552 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 58.7447 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 70.1978 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -49.9578 estimate D2E/DX2 ! ! D24 D(6,5,16,19) -170.3683 estimate D2E/DX2 ! ! D25 D(20,5,16,17) -178.8386 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 61.0058 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -59.4047 estimate D2E/DX2 ! ! D28 D(2,5,20,21) -60.6774 estimate D2E/DX2 ! ! D29 D(6,5,20,21) 180.0 estimate D2E/DX2 ! ! D30 D(16,5,20,21) 60.6774 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 58.4707 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -58.4707 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 180.0 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -179.5615 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 63.497 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.0323 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -63.497 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 179.5615 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 58.0323 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 59.9708 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -59.9708 estimate D2E/DX2 ! ! D42 D(6,9,12,15) 180.0 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -178.0291 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 62.0293 estimate D2E/DX2 ! ! D45 D(10,9,12,15) -57.9999 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -62.0293 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 178.0291 estimate D2E/DX2 ! ! D48 D(11,9,12,15) 57.9999 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 -0.131803 0.734744 2.164076 2 6 0 -0.647402 1.102833 1.270067 3 1 0 -1.687870 0.763932 1.306151 4 1 0 -0.642541 2.196396 1.288053 5 6 0 0.031082 0.593637 0.000000 6 6 0 0.278556 -0.922837 0.000000 7 1 0 0.888481 -1.168442 0.880110 8 1 0 0.888481 -1.168442 -0.880110 9 6 0 -0.984685 -1.798190 0.000000 10 1 0 -1.600031 -1.568005 -0.879666 11 1 0 -1.600031 -1.568005 0.879666 12 6 0 -0.647402 -3.294680 0.000000 13 1 0 -0.060713 -3.569771 0.885506 14 1 0 -0.060713 -3.569771 -0.885506 15 1 0 -1.558033 -3.905035 0.000000 16 6 0 -0.647402 1.102833 -1.270067 17 1 0 -1.687870 0.763932 -1.306151 18 1 0 -0.131803 0.734744 -2.164076 19 1 0 -0.642541 2.196396 -1.288053 20 8 0 1.445065 1.118187 0.000000 21 8 0 1.521246 2.435033 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095712 0.000000 3 H 1.777141 1.094865 0.000000 4 H 1.778959 1.093722 1.773413 0.000000 5 C 2.174780 1.527315 2.165601 2.163720 0.000000 6 C 2.756664 2.563944 2.901388 3.498159 1.536534 7 H 2.512303 2.769421 3.248563 3.719218 2.148173 8 H 3.732314 3.484378 3.892479 4.285685 2.148173 9 C 3.438951 3.184771 2.960569 4.211040 2.598580 10 H 4.089341 3.558403 3.197412 4.448203 2.847286 11 H 3.017956 2.862392 2.372243 3.905673 2.847286 12 C 4.602752 4.577247 4.388728 5.640126 3.947068 13 H 4.490951 4.724968 4.648179 5.809410 4.257524 14 H 5.275780 5.179182 5.121717 6.189634 4.257524 15 H 5.314594 5.246052 4.849963 6.302751 4.771094 16 C 3.492087 2.540134 2.798987 2.782064 1.527315 17 H 3.803245 2.798987 2.612302 3.142381 2.165601 18 H 4.328152 3.492087 3.803245 3.783447 2.174780 19 H 3.783447 2.782064 3.142381 2.576106 2.163720 20 O 2.704952 2.447800 3.412742 2.679499 1.508145 21 O 3.210417 2.844444 3.846691 2.529427 2.368824 6 7 8 9 10 6 C 0.000000 7 H 1.098601 0.000000 8 H 1.098601 1.760220 0.000000 9 C 1.536887 2.163314 2.163314 0.000000 10 H 2.172359 3.073948 2.520385 1.097929 0.000000 11 H 2.172359 2.520385 3.073948 1.097929 1.759332 12 C 2.546181 2.766662 2.766662 1.534028 2.159333 13 H 2.811669 2.582127 3.128059 2.185485 3.080974 14 H 2.811669 3.128059 2.582127 2.185485 2.525193 15 H 3.502365 3.774780 3.774780 2.183466 2.497456 16 C 2.563944 3.484378 2.769421 3.184771 2.862392 17 H 2.901388 3.892479 3.248563 2.960569 2.372243 18 H 2.756664 3.732314 2.512303 3.438951 3.017956 19 H 3.498159 4.285685 3.719218 4.211040 3.905673 20 O 2.350856 2.512579 2.512579 3.795911 4.154762 21 O 3.580443 3.762980 3.762980 4.919336 5.151747 11 12 13 14 15 11 H 0.000000 12 C 2.159333 0.000000 13 H 2.525193 1.097269 0.000000 14 H 3.080974 1.097269 1.771012 0.000000 15 H 2.497456 1.096258 1.771578 1.771578 0.000000 16 C 3.558403 4.577247 5.179182 4.724968 5.246052 17 H 3.197412 4.388728 5.121717 4.648179 4.849963 18 H 4.089341 4.602752 5.275780 4.490951 5.314594 19 H 4.448203 5.640126 6.189634 5.809410 6.302751 20 O 4.154762 4.883832 5.002843 5.002843 5.852466 21 O 5.151747 6.126389 6.272510 6.272510 7.048292 16 17 18 19 20 16 C 0.000000 17 H 1.094865 0.000000 18 H 1.095712 1.777141 0.000000 19 H 1.093722 1.773413 1.778959 0.000000 20 O 2.447800 3.412742 2.704952 2.679499 0.000000 21 O 2.844444 3.846691 3.210417 2.529427 1.319048 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group CS[SG(C4HO2),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.131803 0.734744 2.164076 2 6 0 -0.647402 1.102833 1.270067 3 1 0 -1.687870 0.763932 1.306151 4 1 0 -0.642541 2.196396 1.288053 5 6 0 0.031082 0.593637 0.000000 6 6 0 0.278556 -0.922837 0.000000 7 1 0 0.888481 -1.168442 0.880110 8 1 0 0.888481 -1.168442 -0.880110 9 6 0 -0.984685 -1.798190 0.000000 10 1 0 -1.600031 -1.568005 -0.879666 11 1 0 -1.600031 -1.568005 0.879666 12 6 0 -0.647402 -3.294680 0.000000 13 1 0 -0.060713 -3.569771 0.885506 14 1 0 -0.060713 -3.569771 -0.885506 15 1 0 -1.558033 -3.905035 0.000000 16 6 0 -0.647402 1.102833 -1.270067 17 1 0 -1.687870 0.763932 -1.306151 18 1 0 -0.131803 0.734744 -2.164076 19 1 0 -0.642541 2.196396 -1.288053 20 8 0 1.445065 1.118187 0.000000 21 8 0 1.521246 2.435033 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8574863 1.0330466 1.0088433 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 445 symmetry adapted cartesian basis functions of A' symmetry. There are 320 symmetry adapted cartesian basis functions of A" symmetry. There are 380 symmetry adapted basis functions of A' symmetry. There are 287 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 405.6784480514 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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 = 405.6647731743 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 380 287 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 380 287 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 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 of the initial guess is 2-A". 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) = -386.822847462 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0069 = 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') 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(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 -- -19.36142 -19.31670 -10.36539 -10.29701 -10.29596 Alpha occ. eigenvalues -- -10.28719 -10.28718 -10.28367 -1.28256 -0.98702 Alpha occ. eigenvalues -- -0.90083 -0.86442 -0.80311 -0.78986 -0.70649 Alpha occ. eigenvalues -- -0.65694 -0.59410 -0.59014 -0.57924 -0.56477 Alpha occ. eigenvalues -- -0.52730 -0.51243 -0.50488 -0.48600 -0.47844 Alpha occ. eigenvalues -- -0.46769 -0.46084 -0.44163 -0.43112 -0.41747 Alpha occ. eigenvalues -- -0.41578 -0.36026 -0.35975 Alpha virt. eigenvalues -- 0.02762 0.03517 0.03704 0.04112 0.05240 Alpha virt. eigenvalues -- 0.05370 0.05747 0.05850 0.06663 0.07618 Alpha virt. eigenvalues -- 0.07963 0.08145 0.09538 0.09893 0.10799 Alpha virt. eigenvalues -- 0.11175 0.11549 0.11843 0.12068 0.12478 Alpha virt. eigenvalues -- 0.13448 0.13588 0.13926 0.14149 0.14590 Alpha virt. eigenvalues -- 0.14922 0.15020 0.15827 0.16035 0.17185 Alpha virt. eigenvalues -- 0.17394 0.17962 0.18479 0.18639 0.19453 Alpha virt. eigenvalues -- 0.19805 0.20322 0.20958 0.21098 0.22159 Alpha virt. eigenvalues -- 0.22218 0.22427 0.23539 0.24589 0.24598 Alpha virt. eigenvalues -- 0.25138 0.25275 0.25686 0.26144 0.28044 Alpha virt. eigenvalues -- 0.28278 0.28624 0.28853 0.28923 0.29702 Alpha virt. eigenvalues -- 0.30361 0.30606 0.31070 0.31422 0.32069 Alpha virt. eigenvalues -- 0.32373 0.33110 0.34383 0.34565 0.34638 Alpha virt. eigenvalues -- 0.34861 0.34976 0.35500 0.36762 0.37218 Alpha virt. eigenvalues -- 0.37558 0.37598 0.37772 0.38449 0.38829 Alpha virt. eigenvalues -- 0.38883 0.38999 0.39857 0.40536 0.40778 Alpha virt. eigenvalues -- 0.41536 0.41959 0.41998 0.42418 0.43031 Alpha virt. eigenvalues -- 0.43510 0.43645 0.44057 0.44381 0.44548 Alpha virt. eigenvalues -- 0.45201 0.45850 0.46758 0.47358 0.47648 Alpha virt. eigenvalues -- 0.47943 0.48323 0.48584 0.48977 0.49975 Alpha virt. eigenvalues -- 0.51259 0.51278 0.52285 0.52752 0.53187 Alpha virt. eigenvalues -- 0.53739 0.54049 0.54088 0.54142 0.54734 Alpha virt. eigenvalues -- 0.56100 0.57293 0.58095 0.58532 0.58947 Alpha virt. eigenvalues -- 0.59861 0.59919 0.59968 0.60026 0.60565 Alpha virt. eigenvalues -- 0.62324 0.63124 0.63250 0.63892 0.64778 Alpha virt. eigenvalues -- 0.65371 0.65856 0.66927 0.67183 0.68759 Alpha virt. eigenvalues -- 0.68843 0.69357 0.69467 0.70515 0.72035 Alpha virt. eigenvalues -- 0.72489 0.73300 0.73382 0.74199 0.74678 Alpha virt. eigenvalues -- 0.75519 0.76999 0.77383 0.77727 0.78382 Alpha virt. eigenvalues -- 0.79045 0.79244 0.79636 0.80268 0.81027 Alpha virt. eigenvalues -- 0.81893 0.82102 0.82854 0.83079 0.84377 Alpha virt. eigenvalues -- 0.84497 0.85605 0.86325 0.86857 0.86933 Alpha virt. eigenvalues -- 0.86952 0.88302 0.88671 0.88933 0.89642 Alpha virt. eigenvalues -- 0.89932 0.90552 0.90760 0.91634 0.92430 Alpha virt. eigenvalues -- 0.92711 0.93643 0.93950 0.94414 0.95135 Alpha virt. eigenvalues -- 0.95537 0.96610 0.97636 0.98050 0.98221 Alpha virt. eigenvalues -- 0.98790 1.00584 1.00733 1.01097 1.02175 Alpha virt. eigenvalues -- 1.02208 1.02789 1.04216 1.04796 1.06406 Alpha virt. eigenvalues -- 1.06687 1.07181 1.07302 1.07970 1.08913 Alpha virt. eigenvalues -- 1.09143 1.09924 1.10744 1.11627 1.11804 Alpha virt. eigenvalues -- 1.12848 1.12995 1.13284 1.14242 1.14958 Alpha virt. eigenvalues -- 1.16478 1.17162 1.17501 1.17845 1.18687 Alpha virt. eigenvalues -- 1.19276 1.19957 1.20305 1.20984 1.21823 Alpha virt. eigenvalues -- 1.21938 1.23307 1.25295 1.25924 1.26354 Alpha virt. eigenvalues -- 1.26695 1.27351 1.28174 1.29295 1.30257 Alpha virt. eigenvalues -- 1.31299 1.31896 1.33045 1.33826 1.34714 Alpha virt. eigenvalues -- 1.35070 1.35305 1.35581 1.37630 1.38329 Alpha virt. eigenvalues -- 1.39187 1.40375 1.40607 1.41466 1.42290 Alpha virt. eigenvalues -- 1.43601 1.43973 1.44351 1.44952 1.45823 Alpha virt. eigenvalues -- 1.45914 1.47245 1.49195 1.50016 1.50416 Alpha virt. eigenvalues -- 1.51311 1.51980 1.52779 1.52969 1.53253 Alpha virt. eigenvalues -- 1.55019 1.56343 1.56808 1.57598 1.58540 Alpha virt. eigenvalues -- 1.58904 1.59511 1.59540 1.59914 1.60729 Alpha virt. eigenvalues -- 1.60873 1.61842 1.62125 1.62893 1.63109 Alpha virt. eigenvalues -- 1.63128 1.64581 1.65179 1.65498 1.66037 Alpha virt. eigenvalues -- 1.67151 1.67434 1.68288 1.68626 1.69733 Alpha virt. eigenvalues -- 1.70348 1.71393 1.71667 1.72907 1.73414 Alpha virt. eigenvalues -- 1.75024 1.75528 1.75903 1.76757 1.77393 Alpha virt. eigenvalues -- 1.77510 1.79231 1.79979 1.81800 1.81959 Alpha virt. eigenvalues -- 1.82698 1.82807 1.84119 1.84388 1.84667 Alpha virt. eigenvalues -- 1.86584 1.87572 1.87834 1.88863 1.89212 Alpha virt. eigenvalues -- 1.90421 1.91581 1.91808 1.94125 1.95332 Alpha virt. eigenvalues -- 1.95587 1.96987 1.97639 1.98522 2.00597 Alpha virt. eigenvalues -- 2.02238 2.02528 2.02801 2.03398 2.04502 Alpha virt. eigenvalues -- 2.04793 2.06534 2.07729 2.07952 2.09952 Alpha virt. eigenvalues -- 2.10810 2.11431 2.11715 2.11895 2.13160 Alpha virt. eigenvalues -- 2.14783 2.15128 2.17440 2.17531 2.17803 Alpha virt. eigenvalues -- 2.19134 2.20578 2.20764 2.21105 2.22070 Alpha virt. eigenvalues -- 2.24404 2.25000 2.26314 2.27614 2.27864 Alpha virt. eigenvalues -- 2.28447 2.29895 2.30170 2.31716 2.33824 Alpha virt. eigenvalues -- 2.34965 2.35453 2.36424 2.37496 2.39854 Alpha virt. eigenvalues -- 2.40374 2.43019 2.44501 2.45936 2.47116 Alpha virt. eigenvalues -- 2.48227 2.49322 2.51496 2.52764 2.53589 Alpha virt. eigenvalues -- 2.56986 2.58055 2.58659 2.61261 2.64360 Alpha virt. eigenvalues -- 2.65267 2.68124 2.70275 2.71166 2.75082 Alpha virt. eigenvalues -- 2.77175 2.78129 2.81270 2.84184 2.93516 Alpha virt. eigenvalues -- 2.93551 2.97217 3.00366 3.04655 3.05681 Alpha virt. eigenvalues -- 3.09854 3.09960 3.10510 3.17410 3.20554 Alpha virt. eigenvalues -- 3.21955 3.22039 3.24225 3.25285 3.28087 Alpha virt. eigenvalues -- 3.28640 3.29608 3.32027 3.33829 3.34661 Alpha virt. eigenvalues -- 3.35329 3.36934 3.37310 3.38253 3.38584 Alpha virt. eigenvalues -- 3.41093 3.42645 3.43565 3.44872 3.45500 Alpha virt. eigenvalues -- 3.48653 3.49445 3.49646 3.50263 3.50517 Alpha virt. eigenvalues -- 3.51694 3.52806 3.54201 3.56869 3.57537 Alpha virt. eigenvalues -- 3.58320 3.58491 3.59479 3.59736 3.61667 Alpha virt. eigenvalues -- 3.63449 3.63625 3.64056 3.65126 3.65485 Alpha virt. eigenvalues -- 3.66578 3.67667 3.69088 3.70265 3.71039 Alpha virt. eigenvalues -- 3.72582 3.73225 3.74494 3.74944 3.75251 Alpha virt. eigenvalues -- 3.77032 3.77059 3.80391 3.81023 3.82517 Alpha virt. eigenvalues -- 3.83087 3.84227 3.85817 3.86487 3.86991 Alpha virt. eigenvalues -- 3.87263 3.88590 3.91120 3.92701 3.93193 Alpha virt. eigenvalues -- 3.95611 3.96534 3.97200 3.97256 4.00561 Alpha virt. eigenvalues -- 4.00717 4.01577 4.02180 4.04740 4.04898 Alpha virt. eigenvalues -- 4.05743 4.06642 4.06726 4.08730 4.09802 Alpha virt. eigenvalues -- 4.10931 4.11885 4.12724 4.13305 4.16608 Alpha virt. eigenvalues -- 4.17140 4.20424 4.21484 4.23123 4.24528 Alpha virt. eigenvalues -- 4.25915 4.26122 4.28010 4.30203 4.32301 Alpha virt. eigenvalues -- 4.35382 4.37590 4.38195 4.39451 4.41589 Alpha virt. eigenvalues -- 4.42083 4.43067 4.46006 4.48684 4.49750 Alpha virt. eigenvalues -- 4.50336 4.50929 4.52804 4.54190 4.54975 Alpha virt. eigenvalues -- 4.55768 4.57043 4.59896 4.60152 4.61900 Alpha virt. eigenvalues -- 4.61948 4.64376 4.64890 4.65995 4.66586 Alpha virt. eigenvalues -- 4.67559 4.69312 4.69740 4.71971 4.72154 Alpha virt. eigenvalues -- 4.74924 4.76149 4.77780 4.80122 4.82046 Alpha virt. eigenvalues -- 4.83604 4.83765 4.85224 4.88010 4.88804 Alpha virt. eigenvalues -- 4.89707 4.90459 4.92687 4.94697 4.97097 Alpha virt. eigenvalues -- 4.98095 5.00895 5.00944 5.02421 5.04325 Alpha virt. eigenvalues -- 5.04511 5.05012 5.07792 5.09182 5.12496 Alpha virt. eigenvalues -- 5.13592 5.14608 5.15949 5.16519 5.19501 Alpha virt. eigenvalues -- 5.20050 5.20915 5.22048 5.23868 5.23886 Alpha virt. eigenvalues -- 5.27025 5.30138 5.30592 5.30781 5.31818 Alpha virt. eigenvalues -- 5.33415 5.33979 5.38351 5.39076 5.40756 Alpha virt. eigenvalues -- 5.41527 5.45195 5.46114 5.48784 5.49372 Alpha virt. eigenvalues -- 5.50473 5.53403 5.54911 5.56278 5.57083 Alpha virt. eigenvalues -- 5.61728 5.64662 5.68097 5.70327 5.72466 Alpha virt. eigenvalues -- 5.75136 5.79982 5.80485 5.85320 5.87609 Alpha virt. eigenvalues -- 5.89756 5.90247 5.90783 5.94634 5.95287 Alpha virt. eigenvalues -- 5.96448 5.98949 6.01222 6.02548 6.04296 Alpha virt. eigenvalues -- 6.04360 6.10623 6.10769 6.24226 6.25767 Alpha virt. eigenvalues -- 6.28401 6.29685 6.36631 6.42670 6.49315 Alpha virt. eigenvalues -- 6.49846 6.50490 6.56697 6.59196 6.60422 Alpha virt. eigenvalues -- 6.63720 6.64109 6.64896 6.66489 6.69243 Alpha virt. eigenvalues -- 6.74553 6.77597 6.80154 6.84824 6.90802 Alpha virt. eigenvalues -- 6.96615 7.03973 7.16939 7.17145 7.23304 Alpha virt. eigenvalues -- 7.32555 7.38743 7.50853 7.82510 7.96774 Alpha virt. eigenvalues -- 8.36709 13.45949 15.17343 17.13298 17.26916 Alpha virt. eigenvalues -- 17.45849 17.63790 18.08044 19.53684 Beta occ. eigenvalues -- -19.35246 -19.29981 -10.36573 -10.29703 -10.29596 Beta occ. eigenvalues -- -10.28702 -10.28701 -10.28367 -1.25345 -0.96628 Beta occ. eigenvalues -- -0.88987 -0.85359 -0.80207 -0.78862 -0.70306 Beta occ. eigenvalues -- -0.65114 -0.58897 -0.57212 -0.56967 -0.53915 Beta occ. eigenvalues -- -0.52130 -0.50425 -0.49504 -0.48147 -0.46748 Beta occ. eigenvalues -- -0.46320 -0.45760 -0.43094 -0.43046 -0.41480 Beta occ. eigenvalues -- -0.41376 -0.34084 Beta virt. eigenvalues -- -0.02640 0.02765 0.03526 0.03717 0.04124 Beta virt. eigenvalues -- 0.05277 0.05388 0.05763 0.05860 0.06648 Beta virt. eigenvalues -- 0.07666 0.07976 0.08193 0.09580 0.09931 Beta virt. eigenvalues -- 0.10807 0.11177 0.11568 0.11866 0.12072 Beta virt. eigenvalues -- 0.12566 0.13618 0.13701 0.13978 0.14181 Beta virt. eigenvalues -- 0.14573 0.14953 0.15036 0.15822 0.16093 Beta virt. eigenvalues -- 0.17282 0.17495 0.17998 0.18624 0.18775 Beta virt. eigenvalues -- 0.19462 0.20059 0.20354 0.21024 0.21131 Beta virt. eigenvalues -- 0.22251 0.22339 0.22605 0.24045 0.24607 Beta virt. eigenvalues -- 0.24695 0.25150 0.25542 0.25841 0.26183 Beta virt. eigenvalues -- 0.28062 0.28402 0.28785 0.28966 0.29027 Beta virt. eigenvalues -- 0.29672 0.30520 0.30783 0.31094 0.31601 Beta virt. eigenvalues -- 0.32103 0.32399 0.33125 0.34455 0.34614 Beta virt. eigenvalues -- 0.34640 0.34980 0.34998 0.35518 0.36786 Beta virt. eigenvalues -- 0.37247 0.37546 0.37614 0.37792 0.38472 Beta virt. eigenvalues -- 0.38835 0.38935 0.39026 0.39890 0.40525 Beta virt. eigenvalues -- 0.40779 0.41536 0.41988 0.42006 0.42456 Beta virt. eigenvalues -- 0.43058 0.43514 0.43660 0.44072 0.44451 Beta virt. eigenvalues -- 0.44569 0.45274 0.45884 0.46780 0.47397 Beta virt. eigenvalues -- 0.47650 0.47959 0.48328 0.48661 0.48998 Beta virt. eigenvalues -- 0.49988 0.51283 0.51295 0.52296 0.52762 Beta virt. eigenvalues -- 0.53233 0.53789 0.54040 0.54093 0.54159 Beta virt. eigenvalues -- 0.54756 0.56102 0.57333 0.58101 0.58649 Beta virt. eigenvalues -- 0.58956 0.59865 0.59939 0.60013 0.60026 Beta virt. eigenvalues -- 0.60572 0.62372 0.63145 0.63251 0.63984 Beta virt. eigenvalues -- 0.64819 0.65532 0.65903 0.66985 0.67191 Beta virt. eigenvalues -- 0.68866 0.68894 0.69383 0.69697 0.70607 Beta virt. eigenvalues -- 0.72056 0.72645 0.73404 0.73482 0.74245 Beta virt. eigenvalues -- 0.74701 0.75582 0.77025 0.77400 0.77844 Beta virt. eigenvalues -- 0.78430 0.79306 0.79339 0.79640 0.80541 Beta virt. eigenvalues -- 0.81084 0.82145 0.82151 0.82871 0.83198 Beta virt. eigenvalues -- 0.84388 0.84610 0.85619 0.86411 0.86927 Beta virt. eigenvalues -- 0.86974 0.87119 0.88304 0.88685 0.88927 Beta virt. eigenvalues -- 0.89724 0.89929 0.90669 0.90837 0.91696 Beta virt. eigenvalues -- 0.92559 0.92727 0.93683 0.94042 0.94505 Beta virt. eigenvalues -- 0.95236 0.95650 0.96632 0.97629 0.98069 Beta virt. eigenvalues -- 0.98284 0.98815 1.00765 1.00826 1.01252 Beta virt. eigenvalues -- 1.02280 1.02368 1.02819 1.04238 1.04864 Beta virt. eigenvalues -- 1.06423 1.06723 1.07281 1.07450 1.08054 Beta virt. eigenvalues -- 1.08933 1.09192 1.09939 1.10748 1.11665 Beta virt. eigenvalues -- 1.12105 1.12869 1.13025 1.13332 1.14376 Beta virt. eigenvalues -- 1.15007 1.16502 1.17171 1.17507 1.17899 Beta virt. eigenvalues -- 1.18693 1.19300 1.20044 1.20354 1.20999 Beta virt. eigenvalues -- 1.21878 1.21950 1.23333 1.25367 1.25927 Beta virt. eigenvalues -- 1.26423 1.26737 1.27374 1.28188 1.29321 Beta virt. eigenvalues -- 1.30249 1.31309 1.31941 1.33077 1.34050 Beta virt. eigenvalues -- 1.34860 1.35075 1.35351 1.35598 1.37694 Beta virt. eigenvalues -- 1.38343 1.39212 1.40403 1.40852 1.41456 Beta virt. eigenvalues -- 1.42337 1.43700 1.44024 1.44911 1.44988 Beta virt. eigenvalues -- 1.45845 1.45947 1.47271 1.49311 1.50029 Beta virt. eigenvalues -- 1.50667 1.51333 1.52046 1.52906 1.52968 Beta virt. eigenvalues -- 1.53293 1.55044 1.56390 1.56850 1.57622 Beta virt. eigenvalues -- 1.58871 1.58948 1.59612 1.59652 1.59964 Beta virt. eigenvalues -- 1.60798 1.60989 1.61908 1.62189 1.62964 Beta virt. eigenvalues -- 1.63148 1.63207 1.64598 1.65285 1.65666 Beta virt. eigenvalues -- 1.66090 1.67211 1.67565 1.68350 1.68939 Beta virt. eigenvalues -- 1.69753 1.70393 1.71432 1.71725 1.72934 Beta virt. eigenvalues -- 1.73579 1.75104 1.75618 1.75998 1.76786 Beta virt. eigenvalues -- 1.77414 1.77551 1.79338 1.80060 1.81827 Beta virt. eigenvalues -- 1.82122 1.82733 1.82838 1.84167 1.84416 Beta virt. eigenvalues -- 1.84773 1.86833 1.87636 1.87865 1.88935 Beta virt. eigenvalues -- 1.89381 1.90494 1.91683 1.91875 1.94178 Beta virt. eigenvalues -- 1.95434 1.95783 1.97129 1.97911 1.98774 Beta virt. eigenvalues -- 2.00666 2.02282 2.02567 2.02912 2.03555 Beta virt. eigenvalues -- 2.04535 2.04962 2.06610 2.07901 2.08122 Beta virt. eigenvalues -- 2.10054 2.11002 2.11810 2.12116 2.12813 Beta virt. eigenvalues -- 2.13199 2.14947 2.15372 2.17594 2.17824 Beta virt. eigenvalues -- 2.18752 2.19880 2.20776 2.20863 2.21748 Beta virt. eigenvalues -- 2.22374 2.24861 2.25234 2.26885 2.27736 Beta virt. eigenvalues -- 2.28083 2.28766 2.30075 2.30456 2.32156 Beta virt. eigenvalues -- 2.33965 2.35165 2.35534 2.37054 2.37719 Beta virt. eigenvalues -- 2.40138 2.40633 2.43139 2.44667 2.46048 Beta virt. eigenvalues -- 2.47251 2.48584 2.49602 2.51679 2.53090 Beta virt. eigenvalues -- 2.53884 2.57173 2.58389 2.59067 2.61964 Beta virt. eigenvalues -- 2.64509 2.65654 2.68531 2.70627 2.71583 Beta virt. eigenvalues -- 2.75174 2.77565 2.78650 2.81573 2.84320 Beta virt. eigenvalues -- 2.93776 2.94033 2.97765 3.00579 3.04790 Beta virt. eigenvalues -- 3.05906 3.10042 3.10255 3.10961 3.17564 Beta virt. eigenvalues -- 3.20707 3.22218 3.22595 3.24237 3.25391 Beta virt. eigenvalues -- 3.28259 3.29256 3.29747 3.32089 3.33997 Beta virt. eigenvalues -- 3.34785 3.35512 3.37142 3.37461 3.38368 Beta virt. eigenvalues -- 3.39037 3.41291 3.42808 3.43618 3.44952 Beta virt. eigenvalues -- 3.45669 3.48766 3.49477 3.49700 3.50287 Beta virt. eigenvalues -- 3.50556 3.51779 3.52838 3.54246 3.56912 Beta virt. eigenvalues -- 3.57617 3.58349 3.58550 3.59534 3.59804 Beta virt. eigenvalues -- 3.61798 3.63540 3.63682 3.64102 3.65194 Beta virt. eigenvalues -- 3.65504 3.66622 3.67681 3.69126 3.70304 Beta virt. eigenvalues -- 3.71067 3.72635 3.73236 3.74596 3.75042 Beta virt. eigenvalues -- 3.75396 3.77067 3.77129 3.80422 3.81095 Beta virt. eigenvalues -- 3.82545 3.83138 3.84267 3.85845 3.86513 Beta virt. eigenvalues -- 3.87065 3.87291 3.88634 3.91140 3.92753 Beta virt. eigenvalues -- 3.93235 3.95658 3.96624 3.97270 3.97335 Beta virt. eigenvalues -- 4.00624 4.00781 4.01599 4.02281 4.04786 Beta virt. eigenvalues -- 4.04946 4.05841 4.06757 4.06785 4.08775 Beta virt. eigenvalues -- 4.09897 4.10982 4.11941 4.12794 4.13440 Beta virt. eigenvalues -- 4.16641 4.17226 4.20493 4.21872 4.23208 Beta virt. eigenvalues -- 4.24555 4.25931 4.26138 4.28073 4.30211 Beta virt. eigenvalues -- 4.32374 4.35603 4.37677 4.38229 4.40075 Beta virt. eigenvalues -- 4.41637 4.42284 4.43726 4.46031 4.49026 Beta virt. eigenvalues -- 4.49777 4.50361 4.50999 4.52902 4.54917 Beta virt. eigenvalues -- 4.55079 4.55794 4.57095 4.59903 4.60277 Beta virt. eigenvalues -- 4.62062 4.62209 4.64426 4.64983 4.66763 Beta virt. eigenvalues -- 4.67586 4.68461 4.69795 4.69847 4.72013 Beta virt. eigenvalues -- 4.72476 4.74945 4.76725 4.77917 4.80281 Beta virt. eigenvalues -- 4.82091 4.83864 4.84065 4.85266 4.88211 Beta virt. eigenvalues -- 4.89177 4.89753 4.90592 4.93303 4.95011 Beta virt. eigenvalues -- 4.97159 4.98118 5.00982 5.01040 5.02489 Beta virt. eigenvalues -- 5.04373 5.04675 5.05053 5.07875 5.09279 Beta virt. eigenvalues -- 5.12532 5.13772 5.14649 5.15996 5.16610 Beta virt. eigenvalues -- 5.19559 5.20078 5.20927 5.22123 5.23896 Beta virt. eigenvalues -- 5.24174 5.27080 5.30182 5.30648 5.30798 Beta virt. eigenvalues -- 5.31869 5.33447 5.34002 5.38350 5.39105 Beta virt. eigenvalues -- 5.40767 5.41536 5.45213 5.46126 5.48852 Beta virt. eigenvalues -- 5.49396 5.50639 5.53428 5.54924 5.56352 Beta virt. eigenvalues -- 5.57150 5.61780 5.64781 5.68129 5.70541 Beta virt. eigenvalues -- 5.73196 5.75184 5.80216 5.80534 5.85357 Beta virt. eigenvalues -- 5.87644 5.89781 5.90277 5.91113 5.94723 Beta virt. eigenvalues -- 5.95411 5.97513 5.99043 6.01605 6.03024 Beta virt. eigenvalues -- 6.04582 6.04845 6.11288 6.12296 6.25010 Beta virt. eigenvalues -- 6.27422 6.31410 6.33473 6.37703 6.43559 Beta virt. eigenvalues -- 6.49353 6.51172 6.53304 6.56710 6.59395 Beta virt. eigenvalues -- 6.61798 6.64730 6.65439 6.66611 6.67305 Beta virt. eigenvalues -- 6.69670 6.75975 6.78167 6.85890 6.89387 Beta virt. eigenvalues -- 6.92341 7.01383 7.06098 7.19091 7.20702 Beta virt. eigenvalues -- 7.24366 7.35568 7.40334 7.54056 7.83668 Beta virt. eigenvalues -- 7.97989 8.37706 13.48819 15.18741 17.13307 Beta virt. eigenvalues -- 17.26909 17.45854 17.63821 18.08050 19.53708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415468 0.538438 -0.027525 0.010317 -0.162755 -0.050227 2 C 0.538438 6.849088 0.285337 0.507581 -0.684217 -0.128124 3 H -0.027525 0.285337 0.387619 -0.018228 0.096356 0.001185 4 H 0.010317 0.507581 -0.018228 0.387681 -0.119211 0.013033 5 C -0.162755 -0.684217 0.096356 -0.119211 7.096931 -0.322388 6 C -0.050227 -0.128124 0.001185 0.013033 -0.322388 6.072755 7 H -0.033030 -0.109374 0.005403 -0.006908 -0.103215 0.454321 8 H 0.005127 0.055564 0.005270 0.003870 -0.103215 0.454321 9 C -0.000593 -0.026580 -0.005573 0.003777 0.095607 0.031719 10 H 0.000097 0.003191 -0.002011 0.001240 -0.010342 0.002494 11 H 0.000658 -0.001019 -0.009995 0.001871 -0.010342 0.002494 12 C 0.001304 0.008235 0.000015 0.000048 -0.070577 0.026396 13 H 0.000611 0.001650 -0.000051 -0.000114 -0.003706 -0.015260 14 H 0.000560 0.003517 0.000005 0.000023 -0.003706 -0.015260 15 H -0.000189 -0.000342 -0.000063 0.000028 0.000559 0.002292 16 C 0.011734 -0.041293 -0.018886 -0.051353 -0.684217 -0.128124 17 H -0.001672 -0.018886 0.003107 -0.002512 0.096356 0.001185 18 H 0.002606 0.011734 -0.001672 -0.003609 -0.162755 -0.050227 19 H -0.003609 -0.051353 -0.002512 -0.006591 -0.119211 0.013033 20 O 0.035625 0.116932 -0.006835 0.007965 -0.383862 -0.058604 21 O 0.007512 0.066603 0.000243 -0.000511 -0.218968 -0.005649 7 8 9 10 11 12 1 H -0.033030 0.005127 -0.000593 0.000097 0.000658 0.001304 2 C -0.109374 0.055564 -0.026580 0.003191 -0.001019 0.008235 3 H 0.005403 0.005270 -0.005573 -0.002011 -0.009995 0.000015 4 H -0.006908 0.003870 0.003777 0.001240 0.001871 0.000048 5 C -0.103215 -0.103215 0.095607 -0.010342 -0.010342 -0.070577 6 C 0.454321 0.454321 0.031719 0.002494 0.002494 0.026396 7 H 0.560549 -0.079791 -0.021817 -0.000978 -0.001164 -0.001051 8 H -0.079791 0.560549 -0.021817 -0.001164 -0.000978 -0.001051 9 C -0.021817 -0.021817 5.641434 0.441783 0.441783 -0.119842 10 H -0.000978 -0.001164 0.441783 0.382352 0.005697 -0.035691 11 H -0.001164 -0.000978 0.441783 0.005697 0.382352 -0.035691 12 C -0.001051 -0.001051 -0.119842 -0.035691 -0.035691 6.017587 13 H 0.002009 -0.009812 -0.001959 -0.003461 -0.003020 0.401010 14 H -0.009812 0.002009 -0.001959 -0.003020 -0.003461 0.401010 15 H 0.001320 0.001320 -0.040542 -0.002058 -0.002058 0.430816 16 C 0.055564 -0.109374 -0.026580 -0.001019 0.003191 0.008235 17 H 0.005270 0.005403 -0.005573 -0.009995 -0.002011 0.000015 18 H 0.005127 -0.033030 -0.000593 0.000658 0.000097 0.001304 19 H 0.003870 -0.006908 0.003777 0.001871 0.001240 0.000048 20 O 0.005081 0.005081 -0.006813 0.000698 0.000698 0.001620 21 O -0.001760 -0.001760 -0.002733 -0.000703 -0.000703 0.000504 13 14 15 16 17 18 1 H 0.000611 0.000560 -0.000189 0.011734 -0.001672 0.002606 2 C 0.001650 0.003517 -0.000342 -0.041293 -0.018886 0.011734 3 H -0.000051 0.000005 -0.000063 -0.018886 0.003107 -0.001672 4 H -0.000114 0.000023 0.000028 -0.051353 -0.002512 -0.003609 5 C -0.003706 -0.003706 0.000559 -0.684217 0.096356 -0.162755 6 C -0.015260 -0.015260 0.002292 -0.128124 0.001185 -0.050227 7 H 0.002009 -0.009812 0.001320 0.055564 0.005270 0.005127 8 H -0.009812 0.002009 0.001320 -0.109374 0.005403 -0.033030 9 C -0.001959 -0.001959 -0.040542 -0.026580 -0.005573 -0.000593 10 H -0.003461 -0.003020 -0.002058 -0.001019 -0.009995 0.000658 11 H -0.003020 -0.003461 -0.002058 0.003191 -0.002011 0.000097 12 C 0.401010 0.401010 0.430816 0.008235 0.000015 0.001304 13 H 0.353077 0.011736 -0.003073 0.003517 0.000005 0.000560 14 H 0.011736 0.353077 -0.003073 0.001650 -0.000051 0.000611 15 H -0.003073 -0.003073 0.354156 -0.000342 -0.000063 -0.000189 16 C 0.003517 0.001650 -0.000342 6.849088 0.285337 0.538438 17 H 0.000005 -0.000051 -0.000063 0.285337 0.387619 -0.027525 18 H 0.000560 0.000611 -0.000189 0.538438 -0.027525 0.415468 19 H 0.000023 -0.000114 0.000028 0.507581 -0.018228 0.010317 20 O 0.000314 0.000314 0.000127 0.116932 -0.006835 0.035625 21 O -0.000062 -0.000062 0.000056 0.066603 0.000243 0.007512 19 20 21 1 H -0.003609 0.035625 0.007512 2 C -0.051353 0.116932 0.066603 3 H -0.002512 -0.006835 0.000243 4 H -0.006591 0.007965 -0.000511 5 C -0.119211 -0.383862 -0.218968 6 C 0.013033 -0.058604 -0.005649 7 H 0.003870 0.005081 -0.001760 8 H -0.006908 0.005081 -0.001760 9 C 0.003777 -0.006813 -0.002733 10 H 0.001871 0.000698 -0.000703 11 H 0.001240 0.000698 -0.000703 12 C 0.000048 0.001620 0.000504 13 H 0.000023 0.000314 -0.000062 14 H -0.000114 0.000314 -0.000062 15 H 0.000028 0.000127 0.000056 16 C 0.507581 0.116932 0.066603 17 H -0.018228 -0.006835 0.000243 18 H 0.010317 0.035625 0.007512 19 H 0.387681 0.007965 -0.000511 20 O 0.007965 8.695653 -0.245325 21 O -0.000511 -0.245325 8.752839 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004723 -0.015210 -0.000766 -0.001701 0.004760 0.004006 2 C -0.015210 -0.056061 0.014790 -0.009045 0.057329 -0.004856 3 H -0.000766 0.014790 -0.005099 0.004497 -0.007309 0.000377 4 H -0.001701 -0.009045 0.004497 -0.006299 0.006180 -0.002409 5 C 0.004760 0.057329 -0.007309 0.006180 -0.113045 -0.020761 6 C 0.004006 -0.004856 0.000377 -0.002409 -0.020761 0.027250 7 H 0.001178 0.008509 -0.001396 0.000781 -0.009210 0.001904 8 H -0.000714 -0.005852 0.000387 -0.000354 -0.009210 0.001904 9 C 0.000064 0.000767 0.000891 -0.000147 -0.007212 -0.007165 10 H -0.000415 -0.000358 0.000968 -0.000174 -0.003146 -0.000962 11 H 0.001309 0.000994 -0.001103 0.000051 -0.003146 -0.000962 12 C -0.000273 -0.000837 -0.000009 0.000025 0.003321 0.001277 13 H 0.000083 0.000143 -0.000054 0.000021 -0.000015 -0.000211 14 H -0.000078 -0.000443 0.000010 -0.000015 -0.000015 -0.000211 15 H -0.000002 0.000003 0.000006 -0.000002 0.000136 -0.000040 16 C 0.003754 0.032957 -0.006182 0.006286 0.057329 -0.004856 17 H -0.000046 -0.006182 -0.000031 -0.000597 -0.007309 0.000377 18 H -0.000116 0.003754 -0.000046 0.000471 0.004760 0.004006 19 H 0.000471 0.006286 -0.000597 0.000749 0.006180 -0.002409 20 O 0.004575 -0.027911 -0.000147 -0.004078 0.023927 0.028237 21 O -0.006211 -0.002515 0.001531 0.002610 0.011082 -0.005070 7 8 9 10 11 12 1 H 0.001178 -0.000714 0.000064 -0.000415 0.001309 -0.000273 2 C 0.008509 -0.005852 0.000767 -0.000358 0.000994 -0.000837 3 H -0.001396 0.000387 0.000891 0.000968 -0.001103 -0.000009 4 H 0.000781 -0.000354 -0.000147 -0.000174 0.000051 0.000025 5 C -0.009210 -0.009210 -0.007212 -0.003146 -0.003146 0.003321 6 C 0.001904 0.001904 -0.007165 -0.000962 -0.000962 0.001277 7 H 0.005978 -0.007035 0.003247 -0.001925 0.003453 -0.000338 8 H -0.007035 0.005978 0.003247 0.003453 -0.001925 -0.000338 9 C 0.003247 0.003247 0.000018 -0.000838 -0.000838 0.000958 10 H -0.001925 0.003453 -0.000838 0.009642 -0.007359 -0.000251 11 H 0.003453 -0.001925 -0.000838 -0.007359 0.009642 -0.000251 12 C -0.000338 -0.000338 0.000958 -0.000251 -0.000251 -0.001459 13 H 0.000400 -0.000491 0.000348 -0.000039 0.000146 0.000134 14 H -0.000491 0.000400 0.000348 0.000146 -0.000039 0.000134 15 H 0.000025 0.000025 0.000614 -0.000029 -0.000029 -0.000733 16 C -0.005852 0.008509 0.000767 0.000994 -0.000358 -0.000837 17 H 0.000387 -0.001396 0.000891 -0.001103 0.000968 -0.000009 18 H -0.000714 0.001178 0.000064 0.001309 -0.000415 -0.000273 19 H -0.000354 0.000781 -0.000147 0.000051 -0.000174 0.000025 20 O 0.000163 0.000163 0.001724 0.000500 0.000500 -0.000294 21 O 0.000674 0.000674 0.000107 -0.000070 -0.000070 -0.000033 13 14 15 16 17 18 1 H 0.000083 -0.000078 -0.000002 0.003754 -0.000046 -0.000116 2 C 0.000143 -0.000443 0.000003 0.032957 -0.006182 0.003754 3 H -0.000054 0.000010 0.000006 -0.006182 -0.000031 -0.000046 4 H 0.000021 -0.000015 -0.000002 0.006286 -0.000597 0.000471 5 C -0.000015 -0.000015 0.000136 0.057329 -0.007309 0.004760 6 C -0.000211 -0.000211 -0.000040 -0.004856 0.000377 0.004006 7 H 0.000400 -0.000491 0.000025 -0.005852 0.000387 -0.000714 8 H -0.000491 0.000400 0.000025 0.008509 -0.001396 0.001178 9 C 0.000348 0.000348 0.000614 0.000767 0.000891 0.000064 10 H -0.000039 0.000146 -0.000029 0.000994 -0.001103 0.001309 11 H 0.000146 -0.000039 -0.000029 -0.000358 0.000968 -0.000415 12 C 0.000134 0.000134 -0.000733 -0.000837 -0.000009 -0.000273 13 H 0.000524 -0.000418 -0.000032 -0.000443 0.000010 -0.000078 14 H -0.000418 0.000524 -0.000032 0.000143 -0.000054 0.000083 15 H -0.000032 -0.000032 0.000022 0.000003 0.000006 -0.000002 16 C -0.000443 0.000143 0.000003 -0.056061 0.014790 -0.015210 17 H 0.000010 -0.000054 0.000006 0.014790 -0.005099 -0.000766 18 H -0.000078 0.000083 -0.000002 -0.015210 -0.000766 0.004723 19 H -0.000015 0.000021 -0.000002 -0.009045 0.004497 -0.001701 20 O 0.000038 0.000038 0.000005 -0.027911 -0.000147 0.004575 21 O -0.000018 -0.000018 0.000000 -0.002515 0.001531 -0.006211 19 20 21 1 H 0.000471 0.004575 -0.006211 2 C 0.006286 -0.027911 -0.002515 3 H -0.000597 -0.000147 0.001531 4 H 0.000749 -0.004078 0.002610 5 C 0.006180 0.023927 0.011082 6 C -0.002409 0.028237 -0.005070 7 H -0.000354 0.000163 0.000674 8 H 0.000781 0.000163 0.000674 9 C -0.000147 0.001724 0.000107 10 H 0.000051 0.000500 -0.000070 11 H -0.000174 0.000500 -0.000070 12 C 0.000025 -0.000294 -0.000033 13 H -0.000015 0.000038 -0.000018 14 H 0.000021 0.000038 -0.000018 15 H -0.000002 0.000005 0.000000 16 C -0.009045 -0.027911 -0.002515 17 H 0.004497 -0.000147 0.001531 18 H -0.001701 0.004575 -0.006211 19 H -0.006299 -0.004078 0.002610 20 O -0.004078 0.455785 -0.164727 21 O 0.002610 -0.164727 0.877993 Mulliken charges and spin densities: 1 2 1 H 0.249541 -0.000609 2 C -1.386681 -0.003739 3 H 0.308814 0.000719 4 H 0.271605 -0.003150 5 C 1.776878 -0.005373 6 C -0.301365 0.019428 7 H 0.270386 -0.000616 8 H 0.270386 -0.000616 9 C -0.376905 -0.002291 10 H 0.230361 0.000393 11 H 0.230361 0.000393 12 C -1.034242 -0.000058 13 H 0.266007 0.000032 14 H 0.266007 0.000032 15 H 0.261293 -0.000057 16 C -1.386681 -0.003739 17 H 0.308814 0.000719 18 H 0.249541 -0.000609 19 H 0.271605 -0.003150 20 O -0.322355 0.290936 21 O -0.423370 0.711354 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.556721 -0.006778 5 C 1.776878 -0.005373 6 C 0.239407 0.018196 9 C 0.083816 -0.001504 12 C -0.240935 -0.000052 16 C -0.556721 -0.006778 20 O -0.322355 0.290936 21 O -0.423370 0.711354 Electronic spatial extent (au): = 1292.7059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4546 Y= -2.0720 Z= 0.0000 Tot= 3.2122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6065 YY= -55.0470 ZZ= -49.1653 XY= -4.4450 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6669 YY= -2.1074 ZZ= 3.7743 XY= -4.4450 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8207 YYY= 2.7010 ZZZ= 0.0000 XYY= -7.4985 XXY= -4.5531 XXZ= 0.0000 XZZ= 5.1425 YZZ= 4.8281 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.1840 YYYY= -1143.2453 ZZZZ= -242.1404 XXXY= -141.1303 XXXZ= 0.0000 YYYX= -149.7863 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -256.8360 XXZZ= -96.2650 YYZZ= -222.6555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -43.8229 N-N= 4.056647731743D+02 E-N=-1.713138719593D+03 KE= 3.841911317420D+02 Symmetry A' KE= 3.294585617744D+02 Symmetry A" KE= 5.473256996759D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.91966 -0.32816 -0.30677 2 C(13) 0.00226 2.54260 0.90726 0.84812 3 H(1) -0.00039 -1.73989 -0.62084 -0.58036 4 H(1) -0.00018 -0.78713 -0.28087 -0.26256 5 C(13) -0.00878 -9.87241 -3.52272 -3.29308 6 C(13) -0.00101 -1.13984 -0.40672 -0.38021 7 H(1) -0.00007 -0.32217 -0.11496 -0.10746 8 H(1) -0.00007 -0.32217 -0.11496 -0.10746 9 C(13) -0.00080 -0.90193 -0.32183 -0.30085 10 H(1) 0.00008 0.36951 0.13185 0.12325 11 H(1) 0.00008 0.36951 0.13185 0.12325 12 C(13) -0.00007 -0.07902 -0.02820 -0.02636 13 H(1) 0.00000 0.00644 0.00230 0.00215 14 H(1) 0.00000 0.00644 0.00230 0.00215 15 H(1) -0.00003 -0.11854 -0.04230 -0.03954 16 C(13) 0.00226 2.54260 0.90726 0.84812 17 H(1) -0.00039 -1.73989 -0.62084 -0.58036 18 H(1) -0.00021 -0.91966 -0.32816 -0.30677 19 H(1) -0.00018 -0.78713 -0.28087 -0.26256 20 O(17) 0.03963 -24.02523 -8.57280 -8.01395 21 O(17) 0.03890 -23.58211 -8.41468 -7.86615 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000398 -0.003200 0.003598 2 Atom 0.004813 -0.003737 -0.001076 3 Atom 0.004370 -0.002033 -0.002337 4 Atom 0.009612 -0.006202 -0.003410 5 Atom 0.006729 -0.000657 -0.006072 6 Atom -0.002417 0.005669 -0.003252 7 Atom -0.004240 0.007828 -0.003588 8 Atom -0.004240 0.007828 -0.003588 9 Atom -0.000775 0.001523 -0.000748 10 Atom 0.000427 0.000830 -0.001257 11 Atom 0.000427 0.000830 -0.001257 12 Atom -0.000344 0.001077 -0.000733 13 Atom -0.000608 0.001326 -0.000718 14 Atom -0.000608 0.001326 -0.000718 15 Atom -0.000192 0.000692 -0.000500 16 Atom 0.004813 -0.003737 -0.001076 17 Atom 0.004370 -0.002033 -0.002337 18 Atom -0.000398 -0.003200 0.003598 19 Atom 0.009612 -0.006202 -0.003410 20 Atom -0.768053 -0.862590 1.630643 21 Atom -1.489913 -1.530674 3.020587 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002905 -0.006164 -0.003933 2 Atom -0.002159 -0.014029 0.006299 3 Atom 0.002605 -0.002620 -0.000507 4 Atom -0.000016 -0.009926 0.000015 5 Atom 0.008513 0.000000 0.000000 6 Atom 0.006258 0.000000 0.000000 7 Atom 0.002861 -0.000799 -0.003631 8 Atom 0.002861 0.000799 0.003631 9 Atom 0.001254 0.000000 0.000000 10 Atom 0.001967 0.000430 0.000534 11 Atom 0.001967 -0.000430 -0.000534 12 Atom 0.000937 0.000000 0.000000 13 Atom 0.000621 -0.000116 -0.000329 14 Atom 0.000621 0.000116 0.000329 15 Atom 0.000642 0.000000 0.000000 16 Atom -0.002159 0.014029 -0.006299 17 Atom 0.002605 0.002620 0.000507 18 Atom 0.002905 0.006164 0.003933 19 Atom -0.000016 0.009926 -0.000015 20 Atom 0.025412 0.000000 0.000000 21 Atom -0.003945 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.685 -0.958 -0.896 -0.3774 0.9143 0.1471 1 H(1) Bbb -0.0049 -2.600 -0.928 -0.867 0.7438 0.2047 0.6363 Bcc 0.0099 5.285 1.886 1.763 -0.5517 -0.3496 0.7573 Baa -0.0138 -1.858 -0.663 -0.620 0.5329 -0.3626 0.7645 2 C(13) Bbb -0.0039 -0.520 -0.186 -0.173 0.4272 0.8952 0.1268 Bcc 0.0177 2.378 0.848 0.793 0.7304 -0.2590 -0.6320 Baa -0.0035 -1.844 -0.658 -0.615 0.4199 -0.4989 0.7581 3 H(1) Bbb -0.0027 -1.422 -0.508 -0.474 -0.0841 0.8104 0.5798 Bcc 0.0061 3.266 1.165 1.089 0.9037 0.3072 -0.2984 Baa -0.0088 -4.679 -1.670 -1.561 0.4751 -0.0023 0.8799 4 H(1) Bbb -0.0062 -3.309 -1.181 -1.104 0.0020 1.0000 0.0015 Bcc 0.0150 7.988 2.850 2.665 0.8799 -0.0010 -0.4751 Baa -0.0062 -0.838 -0.299 -0.279 -0.5487 0.8360 0.0000 5 C(13) Bbb -0.0061 -0.815 -0.291 -0.272 0.0000 0.0000 1.0000 Bcc 0.0123 1.653 0.590 0.551 0.8360 0.5487 0.0000 Baa -0.0058 -0.782 -0.279 -0.261 0.8783 -0.4782 0.0000 6 C(13) Bbb -0.0033 -0.436 -0.156 -0.146 0.0000 0.0000 1.0000 Bcc 0.0091 1.218 0.435 0.406 0.4782 0.8783 0.0000 Baa -0.0049 -2.607 -0.930 -0.869 0.9689 -0.2377 -0.0688 7 H(1) Bbb -0.0046 -2.476 -0.884 -0.826 0.1294 0.2497 0.9596 Bcc 0.0095 5.083 1.814 1.695 0.2109 0.9387 -0.2727 Baa -0.0049 -2.607 -0.930 -0.869 0.9689 -0.2377 0.0688 8 H(1) Bbb -0.0046 -2.476 -0.884 -0.826 -0.1294 -0.2497 0.9596 Bcc 0.0095 5.083 1.814 1.695 0.2109 0.9387 0.2727 Baa -0.0013 -0.178 -0.064 -0.059 0.9153 -0.4027 0.0000 9 C(13) Bbb -0.0007 -0.100 -0.036 -0.033 0.0000 0.0000 1.0000 Bcc 0.0021 0.278 0.099 0.093 0.4027 0.9153 0.0000 Baa -0.0014 -0.748 -0.267 -0.250 0.3403 -0.4917 0.8015 10 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 0.6705 -0.4707 -0.5735 Bcc 0.0027 1.453 0.519 0.485 0.6593 0.7326 0.1695 Baa -0.0014 -0.748 -0.267 -0.250 -0.3403 0.4917 0.8015 11 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 0.6705 -0.4707 0.5735 Bcc 0.0027 1.453 0.519 0.485 0.6593 0.7326 -0.1695 Baa -0.0008 -0.109 -0.039 -0.036 0.8956 -0.4449 0.0000 12 C(13) Bbb -0.0007 -0.098 -0.035 -0.033 0.0000 0.0000 1.0000 Bcc 0.0015 0.207 0.074 0.069 0.4449 0.8956 0.0000 Baa -0.0008 -0.428 -0.153 -0.143 0.8399 -0.1650 0.5171 13 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 -0.4654 0.2713 0.8425 Bcc 0.0016 0.833 0.297 0.278 0.2793 0.9482 -0.1511 Baa -0.0008 -0.428 -0.153 -0.143 0.8399 -0.1650 -0.5171 14 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 0.4654 -0.2713 0.8425 Bcc 0.0016 0.833 0.297 0.278 0.2793 0.9482 0.1511 Baa -0.0005 -0.283 -0.101 -0.094 0.8851 -0.4654 0.0000 15 H(1) Bbb -0.0005 -0.267 -0.095 -0.089 0.0000 0.0000 1.0000 Bcc 0.0010 0.549 0.196 0.183 0.4654 0.8851 0.0000 Baa -0.0138 -1.858 -0.663 -0.620 -0.5329 0.3626 0.7645 16 C(13) Bbb -0.0039 -0.520 -0.186 -0.173 0.4272 0.8952 -0.1268 Bcc 0.0177 2.378 0.848 0.793 0.7304 -0.2590 0.6320 Baa -0.0035 -1.844 -0.658 -0.615 -0.4199 0.4989 0.7581 17 H(1) Bbb -0.0027 -1.422 -0.508 -0.474 -0.0841 0.8104 -0.5798 Bcc 0.0061 3.266 1.165 1.089 0.9037 0.3072 0.2984 Baa -0.0050 -2.685 -0.958 -0.896 -0.3774 0.9143 -0.1471 18 H(1) Bbb -0.0049 -2.600 -0.928 -0.867 0.7438 0.2047 -0.6363 Bcc 0.0099 5.285 1.886 1.763 0.5517 0.3496 0.7573 Baa -0.0088 -4.679 -1.670 -1.561 -0.4751 0.0023 0.8799 19 H(1) Bbb -0.0062 -3.309 -1.181 -1.104 0.0020 1.0000 -0.0015 Bcc 0.0150 7.988 2.850 2.665 0.8799 -0.0010 0.4751 Baa -0.8690 62.879 22.437 20.974 -0.2441 0.9697 0.0000 20 O(17) Bbb -0.7617 55.113 19.666 18.384 0.9697 0.2441 0.0000 Bcc 1.6306 -117.992 -42.103 -39.358 0.0000 0.0000 1.0000 Baa -1.5311 110.786 39.531 36.954 0.0954 0.9954 0.0000 21 O(17) Bbb -1.4895 107.782 38.459 35.952 0.9954 -0.0954 0.0000 Bcc 3.0206 -218.568 -77.990 -72.906 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001435482 0.000888901 -0.003531027 2 6 0.000421540 -0.000875793 -0.000877422 3 1 0.003511022 0.000787654 -0.000796228 4 1 0.000193715 -0.003600868 -0.000700013 5 6 0.004681940 0.002606857 0.000000000 6 6 -0.001041350 0.000165726 0.000000000 7 1 -0.002311744 0.001004246 -0.002726707 8 1 -0.002311744 0.001004246 0.002726707 9 6 0.000660313 0.000484328 0.000000000 10 1 0.002505449 -0.000588709 0.002964365 11 1 0.002505449 -0.000588709 -0.002964365 12 6 -0.000028371 0.000594294 0.000000000 13 1 -0.002087509 0.001571606 -0.003162101 14 1 -0.002087509 0.001571606 0.003162101 15 1 0.003363223 0.002681476 0.000000000 16 6 0.000421540 -0.000875793 0.000877422 17 1 0.003511022 0.000787654 0.000796228 18 1 -0.001435482 0.000888901 0.003531027 19 1 0.000193715 -0.003600868 0.000700013 20 8 -0.006231695 0.016485989 0.000000000 21 8 -0.002998042 -0.021392745 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021392745 RMS 0.003997783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021529915 RMS 0.003176894 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 --- 0.00261 0.00278 0.00283 0.00316 0.00405 Eigenvalues --- 0.00405 0.03218 0.03529 0.03540 0.04716 Eigenvalues --- 0.04792 0.05451 0.05456 0.05599 0.05599 Eigenvalues --- 0.05695 0.05695 0.06298 0.07041 0.08206 Eigenvalues --- 0.08755 0.12115 0.12512 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16295 0.17092 0.21888 Eigenvalues --- 0.21968 0.25000 0.28797 0.28828 0.29055 Eigenvalues --- 0.29673 0.29673 0.31538 0.33837 0.33837 Eigenvalues --- 0.33912 0.33912 0.33986 0.33986 0.34099 Eigenvalues --- 0.34161 0.34161 0.34256 0.34256 0.34386 Eigenvalues --- 0.34386 0.62169 RFO step: Lambda=-2.74391174D-03 EMin= 2.61232410D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02745246 RMS(Int)= 0.00009590 Iteration 2 RMS(Cart)= 0.00013304 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000979 ClnCor: largest displacement from symmetrization is 7.03D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07059 -0.00386 0.00000 -0.01120 -0.01120 2.05940 R2 2.06900 -0.00361 0.00000 -0.01044 -0.01044 2.05855 R3 2.06683 -0.00361 0.00000 -0.01042 -0.01042 2.05642 R4 2.88621 -0.00704 0.00000 -0.02350 -0.02350 2.86270 R5 2.90363 -0.00793 0.00000 -0.02725 -0.02725 2.87638 R6 2.88621 -0.00704 0.00000 -0.02350 -0.02350 2.86270 R7 2.84998 -0.01036 0.00000 -0.03257 -0.03257 2.81741 R8 2.07605 -0.00369 0.00000 -0.01082 -0.01082 2.06523 R9 2.07605 -0.00369 0.00000 -0.01082 -0.01082 2.06523 R10 2.90429 -0.00723 0.00000 -0.02488 -0.02488 2.87941 R11 2.07479 -0.00390 0.00000 -0.01142 -0.01142 2.06337 R12 2.07479 -0.00390 0.00000 -0.01142 -0.01142 2.06337 R13 2.89889 -0.00645 0.00000 -0.02198 -0.02198 2.87691 R14 2.07354 -0.00406 0.00000 -0.01186 -0.01186 2.06168 R15 2.07354 -0.00406 0.00000 -0.01186 -0.01186 2.06168 R16 2.07163 -0.00429 0.00000 -0.01247 -0.01247 2.05916 R17 2.06900 -0.00361 0.00000 -0.01044 -0.01044 2.05855 R18 2.07059 -0.00386 0.00000 -0.01120 -0.01120 2.05940 R19 2.06683 -0.00361 0.00000 -0.01042 -0.01042 2.05642 R20 2.49264 -0.02153 0.00000 -0.03448 -0.03448 2.45816 A1 1.89263 0.00072 0.00000 0.00413 0.00412 1.89675 A2 1.89693 0.00075 0.00000 0.00542 0.00542 1.90235 A3 1.93634 -0.00062 0.00000 -0.00354 -0.00355 1.93278 A4 1.88933 0.00069 0.00000 0.00370 0.00368 1.89301 A5 1.92450 -0.00084 0.00000 -0.00558 -0.00559 1.91891 A6 1.92308 -0.00063 0.00000 -0.00368 -0.00369 1.91939 A7 1.98296 -0.00026 0.00000 -0.00455 -0.00458 1.97838 A8 1.96385 0.00009 0.00000 -0.00238 -0.00242 1.96143 A9 1.87605 0.00009 0.00000 0.00405 0.00406 1.88011 A10 1.98296 -0.00026 0.00000 -0.00455 -0.00458 1.97838 A11 1.76427 0.00034 0.00000 0.00556 0.00557 1.76984 A12 1.87605 0.00009 0.00000 0.00405 0.00406 1.88011 A13 1.88605 0.00076 0.00000 0.00195 0.00194 1.88799 A14 1.88605 0.00076 0.00000 0.00195 0.00194 1.88799 A15 2.01501 -0.00275 0.00000 -0.01435 -0.01436 2.00064 A16 1.85832 -0.00019 0.00000 0.00618 0.00616 1.86449 A17 1.90604 0.00080 0.00000 0.00291 0.00289 1.90893 A18 1.90604 0.00080 0.00000 0.00291 0.00289 1.90893 A19 1.91905 0.00014 0.00000 -0.00137 -0.00137 1.91768 A20 1.91905 0.00014 0.00000 -0.00137 -0.00137 1.91768 A21 1.95509 -0.00124 0.00000 -0.00677 -0.00677 1.94832 A22 1.85861 -0.00004 0.00000 0.00373 0.00372 1.86233 A23 1.90472 0.00054 0.00000 0.00319 0.00317 1.90789 A24 1.90472 0.00054 0.00000 0.00319 0.00317 1.90789 A25 1.94135 -0.00062 0.00000 -0.00409 -0.00410 1.93725 A26 1.94135 -0.00062 0.00000 -0.00409 -0.00410 1.93725 A27 1.93960 -0.00020 0.00000 -0.00063 -0.00063 1.93897 A28 1.87814 0.00052 0.00000 0.00206 0.00205 1.88019 A29 1.88027 0.00050 0.00000 0.00365 0.00365 1.88392 A30 1.88027 0.00050 0.00000 0.00365 0.00365 1.88392 A31 1.92450 -0.00084 0.00000 -0.00558 -0.00559 1.91891 A32 1.93634 -0.00062 0.00000 -0.00354 -0.00355 1.93278 A33 1.92308 -0.00063 0.00000 -0.00368 -0.00369 1.91939 A34 1.89263 0.00072 0.00000 0.00413 0.00412 1.89675 A35 1.88933 0.00069 0.00000 0.00370 0.00368 1.89301 A36 1.89693 0.00075 0.00000 0.00542 0.00542 1.90235 A37 1.98382 -0.00438 0.00000 -0.01734 -0.01734 1.96648 D1 0.87193 0.00023 0.00000 0.00521 0.00520 0.87713 D2 -3.12685 -0.00031 0.00000 -0.00774 -0.00774 -3.13459 D3 -1.06475 -0.00010 0.00000 -0.00156 -0.00156 -1.06631 D4 -1.22518 0.00028 0.00000 0.00600 0.00600 -1.21919 D5 1.05923 -0.00026 0.00000 -0.00695 -0.00695 1.05228 D6 3.12132 -0.00005 0.00000 -0.00077 -0.00077 3.12056 D7 2.97349 0.00035 0.00000 0.00726 0.00726 2.98075 D8 -1.02529 -0.00019 0.00000 -0.00568 -0.00568 -1.03097 D9 1.03681 0.00003 0.00000 0.00050 0.00049 1.03730 D10 -1.00195 0.00009 0.00000 -0.00140 -0.00139 -1.00334 D11 -3.00631 -0.00046 0.00000 -0.01062 -0.01061 -3.01692 D12 1.13746 -0.00018 0.00000 -0.00601 -0.00600 1.13146 D13 3.00631 0.00046 0.00000 0.01062 0.01061 3.01692 D14 1.00195 -0.00009 0.00000 0.00140 0.00139 1.00334 D15 -1.13746 0.00018 0.00000 0.00601 0.00600 -1.13146 D16 1.00218 0.00027 0.00000 0.00461 0.00461 1.00679 D17 -1.00218 -0.00027 0.00000 -0.00461 -0.00461 -1.00679 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.05923 0.00026 0.00000 0.00695 0.00695 -1.05228 D20 3.12685 0.00031 0.00000 0.00774 0.00774 3.13459 D21 1.02529 0.00019 0.00000 0.00568 0.00568 1.03097 D22 1.22518 -0.00028 0.00000 -0.00600 -0.00600 1.21919 D23 -0.87193 -0.00023 0.00000 -0.00521 -0.00520 -0.87713 D24 -2.97349 -0.00035 0.00000 -0.00726 -0.00726 -2.98075 D25 -3.12132 0.00005 0.00000 0.00077 0.00077 -3.12056 D26 1.06475 0.00010 0.00000 0.00156 0.00156 1.06631 D27 -1.03681 -0.00003 0.00000 -0.00050 -0.00049 -1.03730 D28 -1.05902 -0.00010 0.00000 -0.00086 -0.00085 -1.05987 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.05902 0.00010 0.00000 0.00086 0.00085 1.05987 D31 1.02051 0.00006 0.00000 0.00146 0.00146 1.02196 D32 -1.02051 -0.00006 0.00000 -0.00146 -0.00146 -1.02196 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.13394 -0.00027 0.00000 -0.00387 -0.00387 -3.13781 D35 1.10823 -0.00039 0.00000 -0.00679 -0.00678 1.10145 D36 -1.01285 -0.00033 0.00000 -0.00533 -0.00533 -1.01818 D37 -1.10823 0.00039 0.00000 0.00679 0.00678 -1.10145 D38 3.13394 0.00027 0.00000 0.00387 0.00387 3.13781 D39 1.01285 0.00033 0.00000 0.00533 0.00533 1.01818 D40 1.04669 -0.00008 0.00000 -0.00145 -0.00144 1.04525 D41 -1.04669 0.00008 0.00000 0.00145 0.00144 -1.04525 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.10719 -0.00036 0.00000 -0.00545 -0.00545 -3.11264 D44 1.08262 -0.00019 0.00000 -0.00256 -0.00257 1.08005 D45 -1.01229 -0.00027 0.00000 -0.00400 -0.00401 -1.01630 D46 -1.08262 0.00019 0.00000 0.00256 0.00257 -1.08005 D47 3.10719 0.00036 0.00000 0.00545 0.00545 3.11264 D48 1.01229 0.00027 0.00000 0.00400 0.00401 1.01630 Item Value Threshold Converged? Maximum Force 0.021530 0.000450 NO RMS Force 0.003177 0.000300 NO Maximum Displacement 0.086985 0.001800 NO RMS Displacement 0.027433 0.001200 NO Predicted change in Energy=-1.384202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.128187 0.712314 2.146451 2 6 0 -0.643278 1.078684 1.258706 3 1 0 -1.674898 0.729795 1.285088 4 1 0 -0.646963 2.166763 1.275053 5 6 0 0.038049 0.582392 0.000000 6 6 0 0.285567 -0.919461 0.000000 7 1 0 0.888690 -1.165530 0.877533 8 1 0 0.888690 -1.165530 -0.877533 9 6 0 -0.977846 -1.771228 0.000000 10 1 0 -1.585101 -1.534554 -0.876040 11 1 0 -1.585101 -1.534554 0.876040 12 6 0 -0.652065 -3.258359 0.000000 13 1 0 -0.069251 -3.530862 0.881102 14 1 0 -0.069251 -3.530862 -0.881102 15 1 0 -1.561230 -3.859004 0.000000 16 6 0 -0.643278 1.078684 -1.258706 17 1 0 -1.674898 0.729795 -1.285088 18 1 0 -0.128187 0.712314 -2.146451 19 1 0 -0.646963 2.166763 -1.275053 20 8 0 1.432132 1.110925 0.000000 21 8 0 1.475443 2.411006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089787 0.000000 3 H 1.770470 1.089338 0.000000 4 H 1.773101 1.088209 1.766814 0.000000 5 C 2.156795 1.514877 2.146477 2.145980 0.000000 6 C 2.727844 2.537652 2.866168 3.467009 1.522114 7 H 2.484047 2.743851 3.214085 3.690587 2.132812 8 H 3.702001 3.456435 3.852424 4.253943 2.132812 9 C 3.390745 3.133412 2.896972 4.152471 2.563507 10 H 4.038126 3.503310 3.131423 4.382585 2.807761 11 H 2.963943 2.804011 2.302750 3.839149 2.807761 12 C 4.544001 4.516012 4.313121 5.572947 3.902260 13 H 4.428219 4.660472 4.571050 5.740373 4.207935 14 H 5.212877 5.114313 5.042190 6.119288 4.207935 15 H 5.249554 5.177619 4.766702 6.226678 4.720561 16 C 3.463328 2.517413 2.767102 2.757511 1.514877 17 H 3.764051 2.767102 2.570176 3.110603 2.146477 18 H 4.292901 3.463328 3.764051 3.753830 2.156795 19 H 3.753830 2.757511 3.110603 2.550106 2.145980 20 O 2.683419 2.427490 3.383836 2.657666 1.490911 21 O 3.172449 2.801500 3.795072 2.487975 2.325926 6 7 8 9 10 6 C 0.000000 7 H 1.092873 0.000000 8 H 1.092873 1.755066 0.000000 9 C 1.523719 2.149626 2.149626 0.000000 10 H 2.155269 3.054643 2.501165 1.091888 0.000000 11 H 2.155269 2.501165 3.054643 1.091888 1.752080 12 C 2.519841 2.742978 2.742978 1.522398 2.146976 13 H 2.778786 2.551952 3.099233 2.167533 3.061143 14 H 2.778786 3.099233 2.551952 2.167533 2.506606 15 H 3.471538 3.745261 3.745261 2.167752 2.484167 16 C 2.537652 3.456435 2.743851 3.133412 2.804011 17 H 2.866168 3.852424 3.214085 2.896972 2.302750 18 H 2.727844 3.702001 2.484047 3.390745 2.963943 19 H 3.467009 4.253943 3.690587 4.152471 3.839149 20 O 2.331755 2.499528 2.499528 3.756967 4.107274 21 O 3.536639 3.729069 3.729069 4.848681 5.069696 11 12 13 14 15 11 H 0.000000 12 C 2.146976 0.000000 13 H 2.506606 1.090996 0.000000 14 H 3.061143 1.090996 1.762205 0.000000 15 H 2.484167 1.089658 1.763525 1.763525 0.000000 16 C 3.503310 4.516012 5.114313 4.660472 5.177619 17 H 3.131423 4.313121 5.042190 4.571050 4.766702 18 H 4.038126 4.544001 5.212877 4.428219 5.249554 19 H 4.382585 5.572947 6.119288 5.740373 6.226678 20 O 4.107274 4.840922 4.957487 4.957487 5.801760 21 O 5.069696 6.055411 6.202275 6.202275 6.966665 16 17 18 19 20 16 C 0.000000 17 H 1.089338 0.000000 18 H 1.089787 1.770470 0.000000 19 H 1.088209 1.766814 1.773101 0.000000 20 O 2.427490 3.383836 2.683419 2.657666 0.000000 21 O 2.801500 3.795072 3.172449 2.487975 1.300802 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group CS[SG(C4HO2),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.206276 0.695831 2.146451 2 6 0 -0.760571 0.999645 1.258706 3 1 0 -1.744475 0.532854 1.285088 4 1 0 -0.891095 2.079874 1.275053 5 6 0 -0.026025 0.586178 0.000000 6 6 0 0.394914 -0.876573 0.000000 7 1 0 1.022614 -1.050642 0.877533 8 1 0 1.022614 -1.050642 -0.877533 9 6 0 -0.760571 -1.869838 0.000000 10 1 0 -1.391279 -1.705581 -0.876040 11 1 0 -1.391279 -1.705581 0.876040 12 6 0 -0.263620 -3.308842 0.000000 13 1 0 0.346992 -3.511533 0.881102 14 1 0 0.346992 -3.511533 -0.881102 15 1 0 -1.096551 -4.011395 0.000000 16 6 0 -0.760571 0.999645 -1.258706 17 1 0 -1.744475 0.532854 -1.285088 18 1 0 -0.206276 0.695831 -2.146451 19 1 0 -0.891095 2.079874 -1.275053 20 8 0 1.296925 1.273649 0.000000 21 8 0 1.188357 2.569913 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9487199 1.0573891 1.0339716 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 445 symmetry adapted cartesian basis functions of A' symmetry. There are 320 symmetry adapted cartesian basis functions of A" symmetry. There are 380 symmetry adapted basis functions of A' symmetry. There are 287 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 409.9815491717 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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 = 409.9677604243 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.47D-06 NBF= 380 287 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 380 287 Initial guess from the checkpoint file: "2-mp-avtz-r04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998251 0.000000 0.000000 -0.059119 Ang= -6.78 deg. Initial guess 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -386.824137581 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000137138 0.000059511 0.000177490 2 6 -0.000776989 0.000209203 0.000781037 3 1 0.000174035 0.000319271 0.000170640 4 1 -0.000217302 -0.000112814 0.000211647 5 6 0.004470213 -0.000051839 0.000000000 6 6 -0.001061989 -0.000332368 0.000000000 7 1 0.000117747 -0.000200911 -0.000063929 8 1 0.000117747 -0.000200911 0.000063929 9 6 0.000348748 -0.000795208 0.000000000 10 1 -0.000052024 -0.000122730 0.000156699 11 1 -0.000052024 -0.000122730 -0.000156699 12 6 -0.000737579 -0.000466646 0.000000000 13 1 0.000023585 -0.000076959 -0.000025021 14 1 0.000023585 -0.000076959 0.000025021 15 1 0.000189279 -0.000345694 0.000000000 16 6 -0.000776989 0.000209203 -0.000781037 17 1 0.000174035 0.000319271 -0.000170640 18 1 -0.000137138 0.000059511 -0.000177490 19 1 -0.000217302 -0.000112814 -0.000211647 20 8 -0.003547154 0.005310666 0.000000000 21 8 0.002074653 -0.003468054 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310666 RMS 0.001150447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005380292 RMS 0.000789387 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.38D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 5.0454D-01 2.8518D-01 Trust test= 9.32D-01 RLast= 9.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00278 0.00283 0.00316 0.00405 Eigenvalues --- 0.00405 0.03302 0.03572 0.03580 0.04769 Eigenvalues --- 0.04821 0.05473 0.05492 0.05637 0.05638 Eigenvalues --- 0.05743 0.05745 0.06244 0.06998 0.08141 Eigenvalues --- 0.08608 0.12063 0.12408 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16120 0.16261 0.17024 0.21895 Eigenvalues --- 0.22180 0.24476 0.28752 0.28938 0.29334 Eigenvalues --- 0.29673 0.30416 0.32844 0.33837 0.33860 Eigenvalues --- 0.33912 0.33942 0.33986 0.34055 0.34128 Eigenvalues --- 0.34161 0.34204 0.34256 0.34354 0.34386 Eigenvalues --- 0.37523 0.57061 RFO step: Lambda=-2.01342016D-04 EMin= 2.61232410D-03 Quartic linear search produced a step of -0.06732. Iteration 1 RMS(Cart)= 0.00727457 RMS(Int)= 0.00004298 Iteration 2 RMS(Cart)= 0.00004566 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 1.93D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00006 0.00075 -0.00145 -0.00070 2.05870 R2 2.05855 -0.00026 0.00070 -0.00222 -0.00152 2.05703 R3 2.05642 -0.00011 0.00070 -0.00180 -0.00109 2.05532 R4 2.86270 0.00170 0.00158 0.00194 0.00353 2.86623 R5 2.87638 0.00253 0.00183 0.00423 0.00607 2.88245 R6 2.86270 0.00170 0.00158 0.00194 0.00353 2.86623 R7 2.81741 -0.00072 0.00219 -0.00684 -0.00465 2.81277 R8 2.06523 0.00006 0.00073 -0.00140 -0.00067 2.06456 R9 2.06523 0.00006 0.00073 -0.00140 -0.00067 2.06456 R10 2.87941 0.00133 0.00168 0.00072 0.00239 2.88180 R11 2.06337 -0.00012 0.00077 -0.00198 -0.00122 2.06215 R12 2.06337 -0.00012 0.00077 -0.00198 -0.00122 2.06215 R13 2.87691 0.00084 0.00148 -0.00049 0.00099 2.87790 R14 2.06168 0.00001 0.00080 -0.00168 -0.00088 2.06081 R15 2.06168 0.00001 0.00080 -0.00168 -0.00088 2.06081 R16 2.05916 0.00003 0.00084 -0.00171 -0.00087 2.05829 R17 2.05855 -0.00026 0.00070 -0.00222 -0.00152 2.05703 R18 2.05940 0.00006 0.00075 -0.00145 -0.00070 2.05870 R19 2.05642 -0.00011 0.00070 -0.00180 -0.00109 2.05532 R20 2.45816 -0.00340 0.00232 -0.01001 -0.00769 2.45047 A1 1.89675 -0.00023 -0.00028 -0.00054 -0.00082 1.89592 A2 1.90235 -0.00023 -0.00036 -0.00023 -0.00060 1.90175 A3 1.93278 0.00022 0.00024 0.00101 0.00125 1.93403 A4 1.89301 -0.00035 -0.00025 -0.00201 -0.00226 1.89075 A5 1.91891 0.00027 0.00038 0.00057 0.00095 1.91986 A6 1.91939 0.00030 0.00025 0.00112 0.00136 1.92075 A7 1.97838 -0.00009 0.00031 -0.00209 -0.00179 1.97659 A8 1.96143 0.00000 0.00016 -0.00219 -0.00203 1.95940 A9 1.88011 -0.00003 -0.00027 0.00143 0.00116 1.88127 A10 1.97838 -0.00009 0.00031 -0.00209 -0.00179 1.97659 A11 1.76984 0.00026 -0.00038 0.00471 0.00434 1.77418 A12 1.88011 -0.00003 -0.00027 0.00143 0.00116 1.88127 A13 1.88799 -0.00055 -0.00013 -0.00074 -0.00087 1.88713 A14 1.88799 -0.00055 -0.00013 -0.00074 -0.00087 1.88713 A15 2.00064 0.00217 0.00097 0.00841 0.00937 2.01001 A16 1.86449 0.00022 -0.00041 -0.00265 -0.00307 1.86141 A17 1.90893 -0.00070 -0.00019 -0.00249 -0.00269 1.90624 A18 1.90893 -0.00070 -0.00019 -0.00249 -0.00269 1.90624 A19 1.91768 -0.00014 0.00009 0.00001 0.00011 1.91779 A20 1.91768 -0.00014 0.00009 0.00001 0.00011 1.91779 A21 1.94832 0.00078 0.00046 0.00289 0.00335 1.95167 A22 1.86233 0.00007 -0.00025 -0.00098 -0.00123 1.86110 A23 1.90789 -0.00030 -0.00021 -0.00106 -0.00128 1.90661 A24 1.90789 -0.00030 -0.00021 -0.00106 -0.00128 1.90661 A25 1.93725 0.00000 0.00028 -0.00084 -0.00056 1.93668 A26 1.93725 0.00000 0.00028 -0.00084 -0.00056 1.93668 A27 1.93897 0.00055 0.00004 0.00352 0.00356 1.94253 A28 1.88019 -0.00008 -0.00014 -0.00095 -0.00109 1.87909 A29 1.88392 -0.00024 -0.00025 -0.00050 -0.00075 1.88318 A30 1.88392 -0.00024 -0.00025 -0.00050 -0.00075 1.88318 A31 1.91891 0.00027 0.00038 0.00057 0.00095 1.91986 A32 1.93278 0.00022 0.00024 0.00101 0.00125 1.93403 A33 1.91939 0.00030 0.00025 0.00112 0.00136 1.92075 A34 1.89675 -0.00023 -0.00028 -0.00054 -0.00082 1.89592 A35 1.89301 -0.00035 -0.00025 -0.00201 -0.00226 1.89075 A36 1.90235 -0.00023 -0.00036 -0.00023 -0.00060 1.90175 A37 1.96648 0.00538 0.00117 0.01754 0.01871 1.98519 D1 0.87713 0.00013 -0.00035 0.00023 -0.00012 0.87701 D2 -3.13459 -0.00007 0.00052 -0.00661 -0.00609 -3.14068 D3 -1.06631 -0.00012 0.00011 -0.00522 -0.00511 -1.07142 D4 -1.21919 0.00010 -0.00040 -0.00011 -0.00052 -1.21970 D5 1.05228 -0.00010 0.00047 -0.00695 -0.00648 1.04580 D6 3.12056 -0.00015 0.00005 -0.00556 -0.00550 3.11505 D7 2.98075 0.00018 -0.00049 0.00132 0.00083 2.98158 D8 -1.03097 -0.00002 0.00038 -0.00552 -0.00513 -1.03611 D9 1.03730 -0.00008 -0.00003 -0.00412 -0.00416 1.03315 D10 -1.00334 -0.00024 0.00009 -0.00542 -0.00533 -1.00867 D11 -3.01692 0.00008 0.00071 -0.00154 -0.00083 -3.01775 D12 1.13146 -0.00008 0.00040 -0.00348 -0.00308 1.12838 D13 3.01692 -0.00008 -0.00071 0.00154 0.00083 3.01775 D14 1.00334 0.00024 -0.00009 0.00542 0.00533 1.00867 D15 -1.13146 0.00008 -0.00040 0.00348 0.00308 -1.12838 D16 1.00679 -0.00016 -0.00031 -0.00194 -0.00225 1.00454 D17 -1.00679 0.00016 0.00031 0.00194 0.00225 -1.00454 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.05228 0.00010 -0.00047 0.00695 0.00648 -1.04580 D20 3.13459 0.00007 -0.00052 0.00661 0.00609 3.14068 D21 1.03097 0.00002 -0.00038 0.00552 0.00513 1.03611 D22 1.21919 -0.00010 0.00040 0.00011 0.00052 1.21970 D23 -0.87713 -0.00013 0.00035 -0.00023 0.00012 -0.87701 D24 -2.98075 -0.00018 0.00049 -0.00132 -0.00083 -2.98158 D25 -3.12056 0.00015 -0.00005 0.00556 0.00550 -3.11505 D26 1.06631 0.00012 -0.00011 0.00522 0.00511 1.07142 D27 -1.03730 0.00008 0.00003 0.00412 0.00416 -1.03315 D28 -1.05987 0.00002 0.00006 0.00049 0.00055 -1.05932 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.05987 -0.00002 -0.00006 -0.00049 -0.00055 1.05932 D31 1.02196 -0.00004 -0.00010 -0.00059 -0.00069 1.02128 D32 -1.02196 0.00004 0.00010 0.00059 0.00069 -1.02128 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.13781 0.00022 0.00026 0.00242 0.00268 -3.13513 D35 1.10145 0.00030 0.00046 0.00360 0.00406 1.10550 D36 -1.01818 0.00026 0.00036 0.00301 0.00337 -1.01481 D37 -1.10145 -0.00030 -0.00046 -0.00360 -0.00406 -1.10550 D38 3.13781 -0.00022 -0.00026 -0.00242 -0.00268 3.13513 D39 1.01818 -0.00026 -0.00036 -0.00301 -0.00337 1.01481 D40 1.04525 -0.00005 0.00010 -0.00116 -0.00106 1.04419 D41 -1.04525 0.00005 -0.00010 0.00116 0.00106 -1.04419 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.11264 0.00008 0.00037 0.00004 0.00040 -3.11224 D44 1.08005 0.00018 0.00017 0.00235 0.00252 1.08257 D45 -1.01630 0.00013 0.00027 0.00119 0.00146 -1.01484 D46 -1.08005 -0.00018 -0.00017 -0.00235 -0.00252 -1.08257 D47 3.11264 -0.00008 -0.00037 -0.00004 -0.00040 3.11224 D48 1.01630 -0.00013 -0.00027 -0.00119 -0.00146 1.01484 Item Value Threshold Converged? Maximum Force 0.005380 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.042941 0.001800 NO RMS Displacement 0.007259 0.001200 NO Predicted change in Energy=-1.076680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.134454 0.714603 2.148287 2 6 0 -0.644682 1.083896 1.259398 3 1 0 -1.677080 0.739635 1.282822 4 1 0 -0.646174 2.171350 1.278895 5 6 0 0.039294 0.587302 0.000000 6 6 0 0.281070 -0.918739 0.000000 7 1 0 0.884930 -1.166010 0.876247 8 1 0 0.884930 -1.166010 -0.876247 9 6 0 -0.978934 -1.777791 0.000000 10 1 0 -1.587474 -1.544004 -0.875122 11 1 0 -1.587474 -1.544004 0.875122 12 6 0 -0.650267 -3.264822 0.000000 13 1 0 -0.066299 -3.535337 0.880376 14 1 0 -0.066299 -3.535337 -0.880376 15 1 0 -1.555777 -3.870136 0.000000 16 6 0 -0.644682 1.083896 -1.259398 17 1 0 -1.677080 0.739635 -1.282822 18 1 0 -0.134454 0.714603 -2.148287 19 1 0 -0.646174 2.171350 -1.278895 20 8 0 1.430985 1.115208 0.000000 21 8 0 1.498166 2.410199 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089419 0.000000 3 H 1.768997 1.088536 0.000000 4 H 1.771951 1.087629 1.764254 0.000000 5 C 2.159058 1.516744 2.148204 2.148172 0.000000 6 C 2.730495 2.540403 2.868831 3.470447 1.525325 7 H 2.488762 2.747471 3.218802 3.693829 2.134716 8 H 3.704545 3.458724 3.854473 4.257568 2.134716 9 C 3.397103 3.144370 2.910408 4.164375 2.574967 10 H 4.043955 3.514384 3.143209 4.396554 2.820404 11 H 2.972124 2.818224 2.321478 3.853951 2.820404 12 C 4.551596 4.527413 4.328471 5.584582 3.913356 13 H 4.435565 4.670707 4.586063 5.749900 4.216915 14 H 5.219142 5.123522 5.054645 6.129028 4.216915 15 H 5.258814 5.192168 4.786474 6.241995 4.734238 16 C 3.465404 2.518796 2.765365 2.761428 1.516744 17 H 3.762025 2.765365 2.565644 3.110461 2.148204 18 H 4.296574 3.465404 3.762025 3.758928 2.159058 19 H 3.758928 2.761428 3.110461 2.557789 2.148172 20 O 2.688163 2.428056 3.383306 2.658119 1.488452 21 O 3.186790 2.817261 3.810329 2.508149 2.334793 6 7 8 9 10 6 C 0.000000 7 H 1.092519 0.000000 8 H 1.092519 1.752494 0.000000 9 C 1.524985 2.148504 2.148504 0.000000 10 H 2.155980 3.053350 2.501131 1.091245 0.000000 11 H 2.155980 2.501131 3.053350 1.091245 1.750243 12 C 2.524181 2.744020 2.744020 1.522920 2.146022 13 H 2.782501 2.553148 3.099076 2.167241 3.059600 14 H 2.782501 3.099076 2.553148 2.167241 2.505874 15 H 3.476312 3.746619 3.746619 2.170404 2.485504 16 C 2.540403 3.458724 2.747471 3.144370 2.818224 17 H 2.868831 3.854473 3.218802 2.910408 2.321478 18 H 2.730495 3.704545 2.488762 3.397103 2.972124 19 H 3.470447 4.257568 3.693829 4.164375 3.853951 20 O 2.336504 2.503986 2.503986 3.765256 4.116837 21 O 3.544454 3.732712 3.732712 4.865726 5.091438 11 12 13 14 15 11 H 0.000000 12 C 2.146022 0.000000 13 H 2.505874 1.090531 0.000000 14 H 3.059600 1.090531 1.760752 0.000000 15 H 2.485504 1.089199 1.762299 1.762299 0.000000 16 C 3.514384 4.527413 5.123522 4.670707 5.192168 17 H 3.143209 4.328471 5.054645 4.586063 4.786474 18 H 4.043955 4.551596 5.219142 4.435565 5.258814 19 H 4.396554 5.584582 6.129028 5.749900 6.241995 20 O 4.116837 4.849358 4.964323 4.964323 5.811575 21 O 5.091438 6.068083 6.210638 6.210638 6.983493 16 17 18 19 20 16 C 0.000000 17 H 1.088536 0.000000 18 H 1.089419 1.768997 0.000000 19 H 1.087629 1.764254 1.771951 0.000000 20 O 2.428056 3.383306 2.688163 2.658119 0.000000 21 O 2.817261 3.810329 3.186790 2.508149 1.296732 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group CS[SG(C4HO2),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214188 0.696673 2.148287 2 6 0 -0.763813 1.004279 1.259398 3 1 0 -1.749301 0.542571 1.282822 4 1 0 -0.891454 2.084217 1.278895 5 6 0 -0.026844 0.590389 0.000000 6 6 0 0.388021 -0.877434 0.000000 7 1 0 1.016490 -1.052979 0.876247 8 1 0 1.016490 -1.052979 -0.876247 9 6 0 -0.763813 -1.876863 0.000000 10 1 0 -1.395366 -1.715253 -0.875122 11 1 0 -1.395366 -1.715253 0.875122 12 6 0 -0.264849 -3.315723 0.000000 13 1 0 0.346558 -3.516663 0.880376 14 1 0 0.346558 -3.516663 -0.880376 15 1 0 -1.094021 -4.022001 0.000000 16 6 0 -0.763813 1.004279 -1.259398 17 1 0 -1.749301 0.542571 -1.282822 18 1 0 -0.214188 0.696673 -2.148287 19 1 0 -0.891454 2.084217 -1.278895 20 8 0 1.294206 1.276186 0.000000 21 8 0 1.210696 2.570226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9324058 1.0528529 1.0287529 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 445 symmetry adapted cartesian basis functions of A' symmetry. There are 320 symmetry adapted cartesian basis functions of A" symmetry. There are 380 symmetry adapted basis functions of A' symmetry. There are 287 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 409.4658303142 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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 = 409.4520546798 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.48D-06 NBF= 380 287 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 380 287 Initial guess from the checkpoint file: "2-mp-avtz-r04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000838 Ang= 0.10 deg. Initial guess 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") 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) = -386.824234828 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000124619 -0.000058895 0.000266330 2 6 -0.000161686 -0.000044388 0.000118411 3 1 -0.000300174 -0.000061453 0.000044925 4 1 0.000010388 0.000396979 0.000046666 5 6 0.001228788 0.000465399 0.000000000 6 6 -0.000008331 0.000036396 0.000000000 7 1 0.000269267 -0.000061757 0.000254242 8 1 0.000269267 -0.000061757 -0.000254242 9 6 -0.000011643 0.000188709 0.000000000 10 1 -0.000267148 0.000107676 -0.000264200 11 1 -0.000267148 0.000107676 0.000264200 12 6 0.000136147 0.000144820 0.000000000 13 1 0.000195315 -0.000162188 0.000267777 14 1 0.000195315 -0.000162188 -0.000267777 15 1 -0.000244346 -0.000095436 0.000000000 16 6 -0.000161686 -0.000044388 -0.000118411 17 1 -0.000300174 -0.000061453 -0.000044925 18 1 0.000124619 -0.000058895 -0.000266330 19 1 0.000010388 0.000396979 -0.000046666 20 8 -0.000271429 -0.000411552 0.000000000 21 8 -0.000570353 -0.000560281 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228788 RMS 0.000263965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325509 RMS 0.000243194 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.72D-05 DEPred=-1.08D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 5.0454D-01 1.0604D-01 Trust test= 9.03D-01 RLast= 3.53D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00278 0.00283 0.00316 0.00403 Eigenvalues --- 0.00405 0.03249 0.03552 0.03612 0.04742 Eigenvalues --- 0.04805 0.05451 0.05504 0.05623 0.05625 Eigenvalues --- 0.05732 0.05735 0.06251 0.06961 0.08174 Eigenvalues --- 0.08712 0.12088 0.12474 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16037 0.16249 0.17036 0.21798 Eigenvalues --- 0.22224 0.25472 0.28510 0.28861 0.29213 Eigenvalues --- 0.29673 0.29979 0.33837 0.33856 0.33912 Eigenvalues --- 0.33938 0.33986 0.34046 0.34121 0.34161 Eigenvalues --- 0.34186 0.34256 0.34329 0.34386 0.35531 Eigenvalues --- 0.40091 0.54298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.04668139D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91488 0.08512 Iteration 1 RMS(Cart)= 0.00160303 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 9.29D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05870 0.00030 0.00006 0.00067 0.00073 2.05944 R2 2.05703 0.00031 0.00013 0.00057 0.00069 2.05773 R3 2.05532 0.00040 0.00009 0.00087 0.00097 2.05629 R4 2.86623 0.00062 -0.00030 0.00247 0.00217 2.86840 R5 2.88245 0.00000 -0.00052 0.00100 0.00048 2.88293 R6 2.86623 0.00062 -0.00030 0.00247 0.00217 2.86840 R7 2.81277 -0.00113 0.00040 -0.00399 -0.00359 2.80917 R8 2.06456 0.00037 0.00006 0.00088 0.00093 2.06550 R9 2.06456 0.00037 0.00006 0.00088 0.00093 2.06550 R10 2.88180 0.00014 -0.00020 0.00085 0.00065 2.88245 R11 2.06215 0.00038 0.00010 0.00083 0.00094 2.06309 R12 2.06215 0.00038 0.00010 0.00083 0.00094 2.06309 R13 2.87790 0.00033 -0.00008 0.00120 0.00111 2.87901 R14 2.06081 0.00036 0.00007 0.00082 0.00090 2.06170 R15 2.06081 0.00036 0.00007 0.00082 0.00090 2.06170 R16 2.05829 0.00026 0.00007 0.00054 0.00062 2.05891 R17 2.05703 0.00031 0.00013 0.00057 0.00069 2.05773 R18 2.05870 0.00030 0.00006 0.00067 0.00073 2.05944 R19 2.05532 0.00040 0.00009 0.00087 0.00097 2.05629 R20 2.45047 -0.00059 0.00065 -0.00209 -0.00144 2.44903 A1 1.89592 -0.00004 0.00007 -0.00021 -0.00014 1.89578 A2 1.90175 -0.00005 0.00005 -0.00057 -0.00052 1.90123 A3 1.93403 0.00004 -0.00011 0.00043 0.00032 1.93436 A4 1.89075 -0.00004 0.00019 -0.00054 -0.00035 1.89040 A5 1.91986 0.00007 -0.00008 0.00063 0.00055 1.92040 A6 1.92075 0.00002 -0.00012 0.00023 0.00012 1.92087 A7 1.97659 0.00008 0.00015 0.00024 0.00039 1.97698 A8 1.95940 -0.00012 0.00017 -0.00062 -0.00044 1.95896 A9 1.88127 0.00006 -0.00010 0.00037 0.00028 1.88155 A10 1.97659 0.00008 0.00015 0.00024 0.00039 1.97698 A11 1.77418 -0.00014 -0.00037 -0.00056 -0.00093 1.77325 A12 1.88127 0.00006 -0.00010 0.00037 0.00028 1.88155 A13 1.88713 0.00005 0.00007 -0.00008 -0.00001 1.88712 A14 1.88713 0.00005 0.00007 -0.00008 -0.00001 1.88712 A15 2.01001 -0.00024 -0.00080 0.00056 -0.00024 2.00978 A16 1.86141 -0.00007 0.00026 -0.00096 -0.00070 1.86072 A17 1.90624 0.00011 0.00023 0.00021 0.00044 1.90668 A18 1.90624 0.00011 0.00023 0.00021 0.00044 1.90668 A19 1.91779 0.00008 -0.00001 0.00037 0.00036 1.91815 A20 1.91779 0.00008 -0.00001 0.00037 0.00036 1.91815 A21 1.95167 -0.00025 -0.00028 -0.00046 -0.00075 1.95092 A22 1.86110 -0.00008 0.00011 -0.00069 -0.00059 1.86051 A23 1.90661 0.00009 0.00011 0.00020 0.00031 1.90692 A24 1.90661 0.00009 0.00011 0.00020 0.00031 1.90692 A25 1.93668 0.00011 0.00005 0.00060 0.00065 1.93733 A26 1.93668 0.00011 0.00005 0.00060 0.00065 1.93733 A27 1.94253 -0.00012 -0.00030 -0.00027 -0.00057 1.94196 A28 1.87909 -0.00008 0.00009 -0.00038 -0.00029 1.87881 A29 1.88318 -0.00001 0.00006 -0.00030 -0.00024 1.88294 A30 1.88318 -0.00001 0.00006 -0.00030 -0.00024 1.88294 A31 1.91986 0.00007 -0.00008 0.00063 0.00055 1.92040 A32 1.93403 0.00004 -0.00011 0.00043 0.00032 1.93436 A33 1.92075 0.00002 -0.00012 0.00023 0.00012 1.92087 A34 1.89592 -0.00004 0.00007 -0.00021 -0.00014 1.89578 A35 1.89075 -0.00004 0.00019 -0.00054 -0.00035 1.89040 A36 1.90175 -0.00005 0.00005 -0.00057 -0.00052 1.90123 A37 1.98519 -0.00133 -0.00159 -0.00177 -0.00336 1.98183 D1 0.87701 -0.00004 0.00001 -0.00126 -0.00125 0.87576 D2 -3.14068 0.00002 0.00052 -0.00127 -0.00075 -3.14143 D3 -1.07142 0.00006 0.00044 -0.00093 -0.00050 -1.07192 D4 -1.21970 -0.00006 0.00004 -0.00168 -0.00163 -1.22133 D5 1.04580 0.00000 0.00055 -0.00169 -0.00114 1.04466 D6 3.11505 0.00003 0.00047 -0.00135 -0.00088 3.11417 D7 2.98158 -0.00007 -0.00007 -0.00154 -0.00161 2.97997 D8 -1.03611 0.00000 0.00044 -0.00155 -0.00112 -1.03722 D9 1.03315 0.00003 0.00035 -0.00122 -0.00086 1.03229 D10 -1.00867 -0.00003 0.00045 -0.00082 -0.00037 -1.00904 D11 -3.01775 0.00000 0.00007 0.00038 0.00045 -3.01730 D12 1.12838 -0.00002 0.00026 -0.00022 0.00004 1.12842 D13 3.01775 0.00000 -0.00007 -0.00038 -0.00045 3.01730 D14 1.00867 0.00003 -0.00045 0.00082 0.00037 1.00904 D15 -1.12838 0.00002 -0.00026 0.00022 -0.00004 -1.12842 D16 1.00454 -0.00001 0.00019 -0.00060 -0.00041 1.00413 D17 -1.00454 0.00001 -0.00019 0.00060 0.00041 -1.00413 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04580 0.00000 -0.00055 0.00169 0.00114 -1.04466 D20 3.14068 -0.00002 -0.00052 0.00127 0.00075 3.14143 D21 1.03611 0.00000 -0.00044 0.00155 0.00112 1.03722 D22 1.21970 0.00006 -0.00004 0.00168 0.00163 1.22133 D23 -0.87701 0.00004 -0.00001 0.00126 0.00125 -0.87576 D24 -2.98158 0.00007 0.00007 0.00154 0.00161 -2.97997 D25 -3.11505 -0.00003 -0.00047 0.00135 0.00088 -3.11417 D26 1.07142 -0.00006 -0.00044 0.00093 0.00050 1.07192 D27 -1.03315 -0.00003 -0.00035 0.00122 0.00086 -1.03229 D28 -1.05932 0.00004 -0.00005 0.00015 0.00011 -1.05921 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.05932 -0.00004 0.00005 -0.00015 -0.00011 1.05921 D31 1.02128 0.00000 0.00006 -0.00020 -0.00014 1.02113 D32 -1.02128 0.00000 -0.00006 0.00020 0.00014 -1.02113 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.13513 -0.00002 -0.00023 0.00025 0.00003 -3.13511 D35 1.10550 -0.00002 -0.00035 0.00065 0.00031 1.10581 D36 -1.01481 -0.00002 -0.00029 0.00045 0.00017 -1.01465 D37 -1.10550 0.00002 0.00035 -0.00065 -0.00031 -1.10581 D38 3.13513 0.00002 0.00023 -0.00025 -0.00003 3.13511 D39 1.01481 0.00002 0.00029 -0.00045 -0.00017 1.01465 D40 1.04419 0.00002 0.00009 0.00016 0.00025 1.04443 D41 -1.04419 -0.00002 -0.00009 -0.00016 -0.00025 -1.04443 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.11224 0.00002 -0.00003 0.00046 0.00042 -3.11182 D44 1.08257 -0.00002 -0.00021 0.00015 -0.00007 1.08250 D45 -1.01484 0.00000 -0.00012 0.00030 0.00018 -1.01466 D46 -1.08257 0.00002 0.00021 -0.00015 0.00007 -1.08250 D47 3.11224 -0.00002 0.00003 -0.00046 -0.00042 3.11182 D48 1.01484 0.00000 0.00012 -0.00030 -0.00018 1.01466 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.007448 0.001800 NO RMS Displacement 0.001603 0.001200 NO Predicted change in Energy=-8.997960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.135305 0.714705 2.149712 2 6 0 -0.644647 1.084777 1.260163 3 1 0 -1.678022 0.742276 1.283415 4 1 0 -0.644534 2.172734 1.280185 5 6 0 0.039767 0.587223 0.000000 6 6 0 0.281530 -0.919078 0.000000 7 1 0 0.886009 -1.166420 0.876416 8 1 0 0.886009 -1.166420 -0.876416 9 6 0 -0.978990 -1.777979 0.000000 10 1 0 -1.588080 -1.544085 -0.875328 11 1 0 -1.588080 -1.544085 0.875328 12 6 0 -0.649492 -3.265430 0.000000 13 1 0 -0.065334 -3.536505 0.880667 14 1 0 -0.065334 -3.536505 -0.880667 15 1 0 -1.555332 -3.870838 0.000000 16 6 0 -0.644647 1.084777 -1.260163 17 1 0 -1.678022 0.742276 -1.283415 18 1 0 -0.135305 0.714705 -2.149712 19 1 0 -0.644534 2.172734 -1.280185 20 8 0 1.430186 1.113119 0.000000 21 8 0 1.494225 2.407508 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089807 0.000000 3 H 1.769522 1.088904 0.000000 4 H 1.772354 1.088141 1.764744 0.000000 5 C 2.160593 1.517892 2.149882 2.149649 0.000000 6 C 2.732080 2.541900 2.871775 3.472143 1.525579 7 H 2.490581 2.749192 3.222269 3.695340 2.135297 8 H 3.706638 3.460602 3.857751 4.259512 2.135297 9 C 3.398021 3.145659 2.913329 4.166398 2.575276 10 H 4.045189 3.515865 3.145744 4.399007 2.821091 11 H 2.972666 2.819412 2.324235 3.856026 2.821091 12 C 4.552705 4.529055 4.332058 5.586817 3.913823 13 H 4.437134 4.672887 4.590308 5.752435 4.218027 14 H 5.221196 5.125916 5.058851 6.131898 4.218027 15 H 5.259748 5.193793 4.789888 6.244454 4.734834 16 C 3.467511 2.520327 2.766760 2.763516 1.517892 17 H 3.763921 2.766760 2.566830 3.112291 2.149882 18 H 4.299424 3.467511 3.763921 3.761564 2.160593 19 H 3.761564 2.763516 3.112291 2.560371 2.149649 20 O 2.689007 2.427705 3.383140 2.658218 1.486551 21 O 3.184683 2.812899 3.805693 2.503654 2.329997 6 7 8 9 10 6 C 0.000000 7 H 1.093013 0.000000 8 H 1.093013 1.752833 0.000000 9 C 1.525327 2.149496 2.149496 0.000000 10 H 2.156913 3.054890 2.502748 1.091740 0.000000 11 H 2.156913 2.502748 3.054890 1.091740 1.750656 12 C 2.524315 2.744396 2.744396 1.523508 2.147131 13 H 2.783310 2.553895 3.099952 2.168584 3.061374 14 H 2.783310 3.099952 2.553895 2.168584 2.507692 15 H 3.476629 3.747283 3.747283 2.170767 2.486172 16 C 2.541900 3.460602 2.749192 3.145659 2.819412 17 H 2.871775 3.857751 3.222269 2.913329 2.324235 18 H 2.732080 3.706638 2.490581 3.398021 2.972666 19 H 3.472143 4.259512 3.695340 4.166398 3.856026 20 O 2.334360 2.502105 2.502105 3.763320 4.115442 21 O 3.540735 3.729744 3.729744 4.861594 5.087424 11 12 13 14 15 11 H 0.000000 12 C 2.147131 0.000000 13 H 2.507692 1.091007 0.000000 14 H 3.061374 1.091007 1.761334 0.000000 15 H 2.486172 1.089526 1.762795 1.762795 0.000000 16 C 3.515865 4.529055 5.125916 4.672887 5.193793 17 H 3.145744 4.332058 5.058851 4.590308 4.789888 18 H 4.045189 4.552705 5.221196 4.437134 5.259748 19 H 4.399007 5.586817 6.131898 5.752435 6.244454 20 O 4.115442 4.847344 4.962979 4.962979 5.809746 21 O 5.087424 6.064465 6.207986 6.207986 6.979787 16 17 18 19 20 16 C 0.000000 17 H 1.088904 0.000000 18 H 1.089807 1.769522 0.000000 19 H 1.088141 1.764744 1.772354 0.000000 20 O 2.427705 3.383140 2.689007 2.658218 0.000000 21 O 2.812899 3.805693 3.184683 2.503654 1.295972 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group CS[SG(C4HO2),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214715 0.697192 2.149712 2 6 0 -0.763548 1.005681 1.260163 3 1 0 -1.750216 0.545618 1.283415 4 1 0 -0.889641 2.086306 1.280185 5 6 0 -0.026038 0.590879 0.000000 6 6 0 0.388827 -0.877208 0.000000 7 1 0 1.017918 -1.052759 0.876416 8 1 0 1.017918 -1.052759 -0.876416 9 6 0 -0.763548 -1.876534 0.000000 10 1 0 -1.395658 -1.714874 -0.875328 11 1 0 -1.395658 -1.714874 0.875328 12 6 0 -0.263727 -3.315720 0.000000 13 1 0 0.347932 -3.517202 0.880667 14 1 0 0.347932 -3.517202 -0.880667 15 1 0 -1.093223 -4.022121 0.000000 16 6 0 -0.763548 1.005681 -1.260163 17 1 0 -1.750216 0.545618 -1.283415 18 1 0 -0.214715 0.697192 -2.149712 19 1 0 -0.889641 2.086306 -1.280185 20 8 0 1.293990 1.274516 0.000000 21 8 0 1.207445 2.567595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9301969 1.0534418 1.0294603 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 445 symmetry adapted cartesian basis functions of A' symmetry. There are 320 symmetry adapted cartesian basis functions of A" symmetry. There are 380 symmetry adapted basis functions of A' symmetry. There are 287 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 409.4945462224 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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 = 409.4807757567 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.50D-06 NBF= 380 287 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 380 287 Initial guess from the checkpoint file: "2-mp-avtz-r04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= -0.01 deg. Initial guess 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.824243523 A.U. after 11 cycles NFock= 11 Conv=0.29D-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=1 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 0.000044563 -0.000024289 0.000020801 2 6 -0.000141262 -0.000060390 -0.000021808 3 1 -0.000045058 -0.000038227 -0.000012162 4 1 0.000026075 0.000037911 -0.000027843 5 6 0.000547207 0.000090898 0.000000000 6 6 -0.000198304 -0.000075642 0.000000000 7 1 0.000027705 0.000015654 0.000041991 8 1 0.000027705 0.000015654 -0.000041991 9 6 0.000067483 0.000048504 0.000000000 10 1 -0.000029929 0.000019964 -0.000046325 11 1 -0.000029929 0.000019964 0.000046325 12 6 0.000034547 0.000066544 0.000000000 13 1 0.000022433 -0.000006711 0.000037058 14 1 0.000022433 -0.000006711 -0.000037058 15 1 -0.000058823 -0.000018015 0.000000000 16 6 -0.000141262 -0.000060390 0.000021808 17 1 -0.000045058 -0.000038227 0.000012162 18 1 0.000044563 -0.000024289 -0.000020801 19 1 0.000026075 0.000037911 0.000027843 20 8 -0.000314019 -0.000484390 0.000000000 21 8 0.000112854 0.000484275 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547207 RMS 0.000128054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489500 RMS 0.000065301 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= -8.69D-06 DEPred=-9.00D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 8.89D-03 DXNew= 5.0454D-01 2.6666D-02 Trust test= 9.66D-01 RLast= 8.89D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00261 0.00278 0.00283 0.00316 0.00405 Eigenvalues --- 0.00406 0.03249 0.03517 0.03555 0.04772 Eigenvalues --- 0.04828 0.05452 0.05496 0.05615 0.05620 Eigenvalues --- 0.05731 0.05733 0.06251 0.06963 0.08172 Eigenvalues --- 0.08690 0.12084 0.12474 0.15964 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16244 0.16287 0.17035 0.21667 Eigenvalues --- 0.22275 0.23734 0.28758 0.28970 0.29435 Eigenvalues --- 0.29673 0.31726 0.33467 0.33837 0.33864 Eigenvalues --- 0.33912 0.33954 0.33986 0.34069 0.34138 Eigenvalues --- 0.34161 0.34192 0.34256 0.34386 0.34455 Eigenvalues --- 0.38835 0.61639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.07403004D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96000 0.03407 0.00593 Iteration 1 RMS(Cart)= 0.00116473 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 6.96D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.00005 -0.00003 0.00023 0.00021 2.05965 R2 2.05773 0.00005 -0.00002 0.00024 0.00022 2.05795 R3 2.05629 0.00004 -0.00003 0.00024 0.00021 2.05650 R4 2.86840 -0.00001 -0.00011 0.00035 0.00024 2.86864 R5 2.88293 -0.00010 -0.00006 -0.00018 -0.00023 2.88270 R6 2.86840 -0.00001 -0.00011 0.00035 0.00024 2.86864 R7 2.80917 -0.00019 0.00017 -0.00120 -0.00103 2.80815 R8 2.06550 0.00005 -0.00003 0.00026 0.00023 2.06573 R9 2.06550 0.00005 -0.00003 0.00026 0.00023 2.06573 R10 2.88245 -0.00009 -0.00004 -0.00019 -0.00023 2.88222 R11 2.06309 0.00006 -0.00003 0.00029 0.00026 2.06335 R12 2.06309 0.00006 -0.00003 0.00029 0.00026 2.06335 R13 2.87901 -0.00003 -0.00005 0.00008 0.00003 2.87905 R14 2.06170 0.00004 -0.00003 0.00025 0.00022 2.06193 R15 2.06170 0.00004 -0.00003 0.00025 0.00022 2.06193 R16 2.05891 0.00006 -0.00002 0.00025 0.00023 2.05913 R17 2.05773 0.00005 -0.00002 0.00024 0.00022 2.05795 R18 2.05944 0.00005 -0.00003 0.00023 0.00021 2.05965 R19 2.05629 0.00004 -0.00003 0.00024 0.00021 2.05650 R20 2.44903 0.00049 0.00010 0.00043 0.00053 2.44957 A1 1.89578 0.00002 0.00001 0.00012 0.00013 1.89591 A2 1.90123 0.00003 0.00002 0.00003 0.00005 1.90128 A3 1.93436 -0.00003 -0.00002 -0.00015 -0.00017 1.93418 A4 1.89040 0.00004 0.00003 0.00020 0.00023 1.89063 A5 1.92040 -0.00001 -0.00003 0.00004 0.00001 1.92042 A6 1.92087 -0.00004 -0.00001 -0.00022 -0.00024 1.92063 A7 1.97698 -0.00003 -0.00001 -0.00070 -0.00071 1.97627 A8 1.95896 -0.00002 0.00003 -0.00073 -0.00070 1.95825 A9 1.88155 0.00003 -0.00002 0.00089 0.00087 1.88242 A10 1.97698 -0.00003 -0.00001 -0.00070 -0.00071 1.97627 A11 1.77325 0.00003 0.00001 0.00072 0.00073 1.77398 A12 1.88155 0.00003 -0.00002 0.00089 0.00087 1.88242 A13 1.88712 0.00002 0.00001 -0.00007 -0.00007 1.88705 A14 1.88712 0.00002 0.00001 -0.00007 -0.00007 1.88705 A15 2.00978 -0.00012 -0.00005 -0.00052 -0.00056 2.00921 A16 1.86072 -0.00001 0.00005 0.00006 0.00010 1.86082 A17 1.90668 0.00005 0.00000 0.00032 0.00032 1.90700 A18 1.90668 0.00005 0.00000 0.00032 0.00032 1.90700 A19 1.91815 0.00001 -0.00002 0.00004 0.00002 1.91818 A20 1.91815 0.00001 -0.00002 0.00004 0.00002 1.91818 A21 1.95092 -0.00003 0.00001 -0.00024 -0.00023 1.95069 A22 1.86051 -0.00001 0.00003 -0.00008 -0.00005 1.86046 A23 1.90692 0.00001 0.00000 0.00012 0.00012 1.90704 A24 1.90692 0.00001 0.00000 0.00012 0.00012 1.90704 A25 1.93733 0.00000 -0.00002 0.00010 0.00007 1.93741 A26 1.93733 0.00000 -0.00002 0.00010 0.00007 1.93741 A27 1.94196 -0.00002 0.00000 -0.00020 -0.00020 1.94176 A28 1.87881 0.00000 0.00002 0.00000 0.00002 1.87882 A29 1.88294 0.00001 0.00001 0.00001 0.00002 1.88296 A30 1.88294 0.00001 0.00001 0.00001 0.00002 1.88296 A31 1.92040 -0.00001 -0.00003 0.00004 0.00001 1.92042 A32 1.93436 -0.00003 -0.00002 -0.00015 -0.00017 1.93418 A33 1.92087 -0.00004 -0.00001 -0.00022 -0.00024 1.92063 A34 1.89578 0.00002 0.00001 0.00012 0.00013 1.89591 A35 1.89040 0.00004 0.00003 0.00020 0.00023 1.89063 A36 1.90123 0.00003 0.00002 0.00003 0.00005 1.90128 A37 1.98183 0.00022 0.00002 0.00052 0.00055 1.98238 D1 0.87576 0.00005 0.00005 0.00153 0.00158 0.87734 D2 -3.14143 -0.00004 0.00007 -0.00074 -0.00068 3.14108 D3 -1.07192 0.00001 0.00005 0.00049 0.00054 -1.07137 D4 -1.22133 0.00005 0.00007 0.00145 0.00152 -1.21982 D5 1.04466 -0.00004 0.00008 -0.00082 -0.00074 1.04392 D6 3.11417 0.00001 0.00007 0.00042 0.00048 3.11465 D7 2.97997 0.00004 0.00006 0.00132 0.00137 2.98134 D8 -1.03722 -0.00005 0.00008 -0.00096 -0.00088 -1.03810 D9 1.03229 0.00000 0.00006 0.00028 0.00034 1.03263 D10 -1.00904 -0.00004 0.00005 -0.00116 -0.00111 -1.01015 D11 -3.01730 -0.00004 -0.00001 -0.00115 -0.00116 -3.01846 D12 1.12842 -0.00004 0.00002 -0.00116 -0.00114 1.12729 D13 3.01730 0.00004 0.00001 0.00115 0.00116 3.01846 D14 1.00904 0.00004 -0.00005 0.00116 0.00111 1.01015 D15 -1.12842 0.00004 -0.00002 0.00116 0.00114 -1.12729 D16 1.00413 0.00000 0.00003 0.00000 0.00003 1.00415 D17 -1.00413 0.00000 -0.00003 0.00000 -0.00003 -1.00415 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04466 0.00004 -0.00008 0.00082 0.00074 -1.04392 D20 3.14143 0.00004 -0.00007 0.00074 0.00068 -3.14108 D21 1.03722 0.00005 -0.00008 0.00096 0.00088 1.03810 D22 1.22133 -0.00005 -0.00007 -0.00145 -0.00152 1.21982 D23 -0.87576 -0.00005 -0.00005 -0.00153 -0.00158 -0.87734 D24 -2.97997 -0.00004 -0.00006 -0.00132 -0.00137 -2.98134 D25 -3.11417 -0.00001 -0.00007 -0.00042 -0.00048 -3.11465 D26 1.07192 -0.00001 -0.00005 -0.00049 -0.00054 1.07137 D27 -1.03229 0.00000 -0.00006 -0.00028 -0.00034 -1.03263 D28 -1.05921 0.00000 -0.00001 -0.00007 -0.00008 -1.05929 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.05921 0.00000 0.00001 0.00007 0.00008 1.05929 D31 1.02113 0.00000 0.00001 -0.00002 -0.00002 1.02112 D32 -1.02113 0.00000 -0.00001 0.00002 0.00002 -1.02112 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.13511 -0.00002 -0.00002 -0.00024 -0.00026 -3.13536 D35 1.10581 -0.00002 -0.00004 -0.00019 -0.00023 1.10559 D36 -1.01465 -0.00002 -0.00003 -0.00021 -0.00024 -1.01489 D37 -1.10581 0.00002 0.00004 0.00019 0.00023 -1.10559 D38 3.13511 0.00002 0.00002 0.00024 0.00026 3.13536 D39 1.01465 0.00002 0.00003 0.00021 0.00024 1.01489 D40 1.04443 0.00000 0.00000 0.00006 0.00006 1.04449 D41 -1.04443 0.00000 0.00000 -0.00006 -0.00006 -1.04449 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.11182 0.00000 -0.00002 0.00004 0.00002 -3.11180 D44 1.08250 -0.00001 -0.00001 -0.00008 -0.00010 1.08240 D45 -1.01466 -0.00001 -0.00002 -0.00002 -0.00004 -1.01470 D46 -1.08250 0.00001 0.00001 0.00008 0.00010 -1.08240 D47 3.11182 0.00000 0.00002 -0.00004 -0.00002 3.11180 D48 1.01466 0.00001 0.00002 0.00002 0.00004 1.01470 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004557 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-9.939399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.135236 0.714197 2.149720 2 6 0 -0.644817 1.083779 1.259970 3 1 0 -1.677859 0.739864 1.282650 4 1 0 -0.645916 2.171846 1.279976 5 6 0 0.040982 0.587258 0.000000 6 6 0 0.282384 -0.918977 0.000000 7 1 0 0.886855 -1.166414 0.876548 8 1 0 0.886855 -1.166414 -0.876548 9 6 0 -0.978713 -1.776813 0.000000 10 1 0 -1.587721 -1.542415 -0.875424 11 1 0 -1.587721 -1.542415 0.875424 12 6 0 -0.650048 -3.264466 0.000000 13 1 0 -0.066029 -3.535987 0.880767 14 1 0 -0.066029 -3.535987 -0.880767 15 1 0 -1.556451 -3.869249 0.000000 16 6 0 -0.644817 1.083779 -1.259970 17 1 0 -1.677859 0.739864 -1.282650 18 1 0 -0.135236 0.714197 -2.149720 19 1 0 -0.645916 2.171846 -1.279976 20 8 0 1.430627 1.113664 0.000000 21 8 0 1.494735 2.408332 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089917 0.000000 3 H 1.769790 1.089021 0.000000 4 H 1.772567 1.088251 1.765074 0.000000 5 C 2.160663 1.518018 2.150091 2.149671 0.000000 6 C 2.731842 2.541311 2.870452 3.471782 1.525457 7 H 2.490448 2.748890 3.221268 3.695419 2.135229 8 H 3.706705 3.460361 3.856654 4.259573 2.135229 9 C 3.396746 3.143565 2.909924 4.164253 2.574609 10 H 4.043947 3.513670 3.142325 4.396417 2.820381 11 H 2.970832 2.816708 2.320077 3.853102 2.820381 12 C 4.551493 4.527118 4.328539 5.584966 3.913221 13 H 4.436113 4.671299 4.587200 5.751087 4.217624 14 H 5.220412 5.124451 5.055815 6.130615 4.217624 15 H 5.258244 5.191445 4.785797 6.241975 4.734158 16 C 3.467312 2.519941 2.765930 2.763189 1.518018 17 H 3.763178 2.765930 2.565299 3.111676 2.150091 18 H 4.299441 3.467312 3.763178 3.761430 2.160663 19 H 3.761430 2.763189 3.111676 2.559951 2.149671 20 O 2.689386 2.428145 3.383430 2.658970 1.486008 21 O 3.185624 2.814187 3.807142 2.505325 2.330174 6 7 8 9 10 6 C 0.000000 7 H 1.093136 0.000000 8 H 1.093136 1.753096 0.000000 9 C 1.525205 2.149713 2.149713 0.000000 10 H 2.156927 3.055210 2.502979 1.091879 0.000000 11 H 2.156927 2.502979 3.055210 1.091879 1.750847 12 C 2.524035 2.744491 2.744491 1.523526 2.147337 13 H 2.783143 2.553994 3.100165 2.168740 3.061712 14 H 2.783143 3.100165 2.553994 2.168740 2.507968 15 H 3.476410 3.747453 3.747453 2.170730 2.486262 16 C 2.541311 3.460361 2.748890 3.143565 2.816708 17 H 2.870452 3.856654 3.221268 2.909924 2.320077 18 H 2.731842 3.706705 2.490448 3.396746 2.970832 19 H 3.471782 4.259573 3.695419 4.164253 3.853102 20 O 2.334543 2.502555 2.502555 3.762949 4.114797 21 O 3.541297 3.730505 3.730505 4.861419 5.086876 11 12 13 14 15 11 H 0.000000 12 C 2.147337 0.000000 13 H 2.507968 1.091124 0.000000 14 H 3.061712 1.091124 1.761534 0.000000 15 H 2.486262 1.089647 1.763001 1.763001 0.000000 16 C 3.513670 4.527118 5.124451 4.671299 5.191445 17 H 3.142325 4.328539 5.055815 4.587200 4.785797 18 H 4.043947 4.551493 5.220412 4.436113 5.258244 19 H 4.396417 5.584966 6.130615 5.751087 6.241975 20 O 4.114797 4.847395 4.963365 4.963365 5.809653 21 O 5.086876 6.064713 6.208597 6.208597 6.979812 16 17 18 19 20 16 C 0.000000 17 H 1.089021 0.000000 18 H 1.089917 1.769790 0.000000 19 H 1.088251 1.765074 1.772567 0.000000 20 O 2.428145 3.383430 2.689386 2.658970 0.000000 21 O 2.814187 3.807142 3.185624 2.505325 1.296254 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group CS[SG(C4HO2),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214734 0.696517 2.149720 2 6 0 -0.763727 1.004529 1.259970 3 1 0 -1.749931 0.543167 1.282650 4 1 0 -0.890965 2.085131 1.279976 5 6 0 -0.024988 0.590864 0.000000 6 6 0 0.389413 -0.877227 0.000000 7 1 0 1.018493 -1.052915 0.876548 8 1 0 1.018493 -1.052915 -0.876548 9 6 0 -0.763727 -1.875484 0.000000 10 1 0 -1.395803 -1.713273 -0.875424 11 1 0 -1.395803 -1.713273 0.875424 12 6 0 -0.264806 -3.315002 0.000000 13 1 0 0.346753 -3.516983 0.880767 14 1 0 0.346753 -3.516983 -0.880767 15 1 0 -1.094982 -4.020791 0.000000 16 6 0 -0.763727 1.004529 -1.259970 17 1 0 -1.749931 0.543167 -1.282650 18 1 0 -0.214734 0.696517 -2.149720 19 1 0 -0.890965 2.085131 -1.279976 20 8 0 1.294257 1.274830 0.000000 21 8 0 1.207834 2.568201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9307695 1.0536535 1.0296367 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 445 symmetry adapted cartesian basis functions of A' symmetry. There are 320 symmetry adapted cartesian basis functions of A" symmetry. There are 380 symmetry adapted basis functions of A' symmetry. There are 287 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 409.5056963638 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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 = 409.4919210548 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.49D-06 NBF= 380 287 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 380 287 Initial guess from the checkpoint file: "2-mp-avtz-r04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 Ang= 0.00 deg. Initial guess 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") 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) = -386.824244455 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=1 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 -0.000003939 0.000009629 -0.000019171 2 6 -0.000027109 0.000040377 0.000020124 3 1 0.000050291 0.000013464 -0.000014708 4 1 0.000008346 -0.000027106 0.000000481 5 6 0.000148499 0.000071038 0.000000000 6 6 -0.000005864 -0.000035826 0.000000000 7 1 -0.000019892 -0.000003503 -0.000024338 8 1 -0.000019892 -0.000003503 0.000024338 9 6 0.000019996 -0.000018798 0.000000000 10 1 0.000029294 -0.000025134 0.000030441 11 1 0.000029294 -0.000025134 -0.000030441 12 6 -0.000013121 -0.000009771 0.000000000 13 1 -0.000020402 0.000017792 -0.000025387 14 1 -0.000020402 0.000017792 0.000025387 15 1 0.000016628 0.000004285 0.000000000 16 6 -0.000027109 0.000040377 -0.000020124 17 1 0.000050291 0.000013464 0.000014708 18 1 -0.000003939 0.000009629 0.000019171 19 1 0.000008346 -0.000027106 -0.000000481 20 8 -0.000196463 -0.000307296 0.000000000 21 8 -0.000002853 0.000245330 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307296 RMS 0.000062551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245099 RMS 0.000037772 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= -9.32D-07 DEPred=-9.94D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 5.79D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00261 0.00278 0.00283 0.00316 0.00405 Eigenvalues --- 0.00407 0.03252 0.03556 0.03645 0.04807 Eigenvalues --- 0.04887 0.05453 0.05499 0.05606 0.05621 Eigenvalues --- 0.05730 0.05732 0.06347 0.06956 0.08201 Eigenvalues --- 0.08746 0.12082 0.12470 0.15790 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16030 0.16119 0.16235 0.16950 0.19806 Eigenvalues --- 0.22043 0.24047 0.28830 0.29170 0.29673 Eigenvalues --- 0.30023 0.32063 0.33825 0.33837 0.33907 Eigenvalues --- 0.33912 0.33986 0.34010 0.34105 0.34152 Eigenvalues --- 0.34161 0.34256 0.34386 0.34421 0.36911 Eigenvalues --- 0.39571 0.57850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.45608536D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94509 0.07081 -0.01434 -0.00156 Iteration 1 RMS(Cart)= 0.00033185 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.23D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00002 0.00000 0.00000 0.00000 2.05965 R2 2.05795 -0.00005 0.00000 -0.00008 -0.00008 2.05787 R3 2.05650 -0.00003 0.00000 -0.00001 -0.00001 2.05648 R4 2.86864 -0.00001 0.00003 0.00003 0.00006 2.86870 R5 2.88270 0.00008 0.00003 0.00019 0.00022 2.88292 R6 2.86864 -0.00001 0.00003 0.00003 0.00006 2.86870 R7 2.80815 -0.00021 -0.00001 -0.00092 -0.00093 2.80722 R8 2.06573 -0.00003 0.00000 -0.00002 -0.00002 2.06571 R9 2.06573 -0.00003 0.00000 -0.00002 -0.00002 2.06571 R10 2.88222 -0.00001 0.00003 -0.00011 -0.00008 2.88214 R11 2.06335 -0.00005 0.00000 -0.00005 -0.00005 2.06330 R12 2.06335 -0.00005 0.00000 -0.00005 -0.00005 2.06330 R13 2.87905 -0.00004 0.00002 -0.00011 -0.00009 2.87896 R14 2.06193 -0.00004 0.00000 -0.00004 -0.00003 2.06189 R15 2.06193 -0.00004 0.00000 -0.00004 -0.00003 2.06189 R16 2.05913 -0.00002 0.00000 0.00002 0.00001 2.05915 R17 2.05795 -0.00005 0.00000 -0.00008 -0.00008 2.05787 R18 2.05965 -0.00002 0.00000 0.00000 0.00000 2.05965 R19 2.05650 -0.00003 0.00000 -0.00001 -0.00001 2.05648 R20 2.44957 0.00025 -0.00006 0.00050 0.00044 2.45000 A1 1.89591 0.00001 -0.00001 0.00012 0.00011 1.89602 A2 1.90128 0.00000 -0.00001 0.00000 -0.00002 1.90126 A3 1.93418 0.00000 0.00002 -0.00006 -0.00004 1.93414 A4 1.89063 0.00001 -0.00002 0.00012 0.00010 1.89073 A5 1.92042 -0.00002 0.00001 -0.00008 -0.00008 1.92034 A6 1.92063 0.00000 0.00002 -0.00008 -0.00007 1.92057 A7 1.97627 0.00002 0.00004 0.00006 0.00010 1.97638 A8 1.95825 -0.00002 0.00003 -0.00026 -0.00023 1.95802 A9 1.88242 -0.00001 -0.00004 -0.00001 -0.00005 1.88238 A10 1.97627 0.00002 0.00004 0.00006 0.00010 1.97638 A11 1.77398 0.00000 -0.00005 0.00019 0.00014 1.77413 A12 1.88242 -0.00001 -0.00004 -0.00001 -0.00005 1.88238 A13 1.88705 -0.00002 0.00000 -0.00004 -0.00004 1.88701 A14 1.88705 -0.00002 0.00000 -0.00004 -0.00004 1.88701 A15 2.00921 0.00009 0.00004 0.00027 0.00031 2.00952 A16 1.86082 0.00001 -0.00002 -0.00006 -0.00008 1.86074 A17 1.90700 -0.00003 -0.00001 -0.00007 -0.00009 1.90691 A18 1.90700 -0.00003 -0.00001 -0.00007 -0.00009 1.90691 A19 1.91818 0.00000 0.00000 0.00005 0.00005 1.91823 A20 1.91818 0.00000 0.00000 0.00005 0.00005 1.91823 A21 1.95069 0.00003 0.00001 0.00003 0.00004 1.95073 A22 1.86046 0.00001 -0.00001 0.00007 0.00006 1.86053 A23 1.90704 -0.00002 0.00000 -0.00010 -0.00010 1.90694 A24 1.90704 -0.00002 0.00000 -0.00010 -0.00010 1.90694 A25 1.93741 -0.00001 0.00001 -0.00006 -0.00006 1.93735 A26 1.93741 -0.00001 0.00001 -0.00006 -0.00006 1.93735 A27 1.94176 0.00001 0.00001 0.00004 0.00004 1.94180 A28 1.87882 0.00001 -0.00001 0.00004 0.00003 1.87886 A29 1.88296 0.00000 -0.00001 0.00003 0.00002 1.88298 A30 1.88296 0.00000 -0.00001 0.00003 0.00002 1.88298 A31 1.92042 -0.00002 0.00001 -0.00008 -0.00008 1.92034 A32 1.93418 0.00000 0.00002 -0.00006 -0.00004 1.93414 A33 1.92063 0.00000 0.00002 -0.00008 -0.00007 1.92057 A34 1.89591 0.00001 -0.00001 0.00012 0.00011 1.89602 A35 1.89063 0.00001 -0.00002 0.00012 0.00010 1.89073 A36 1.90128 0.00000 -0.00001 0.00000 -0.00002 1.90126 A37 1.98238 -0.00004 -0.00005 0.00000 -0.00005 1.98232 D1 0.87734 -0.00001 -0.00011 -0.00001 -0.00012 0.87722 D2 3.14108 0.00002 0.00002 -0.00011 -0.00009 3.14099 D3 -1.07137 -0.00001 -0.00005 -0.00027 -0.00032 -1.07169 D4 -1.21982 -0.00001 -0.00011 -0.00007 -0.00018 -1.22000 D5 1.04392 0.00001 0.00001 -0.00016 -0.00015 1.04378 D6 3.11465 -0.00001 -0.00005 -0.00033 -0.00038 3.11428 D7 2.98134 -0.00001 -0.00010 -0.00011 -0.00021 2.98113 D8 -1.03810 0.00001 0.00002 -0.00021 -0.00018 -1.03829 D9 1.03263 -0.00001 -0.00004 -0.00037 -0.00041 1.03222 D10 -1.01015 0.00000 0.00005 -0.00019 -0.00014 -1.01029 D11 -3.01846 0.00001 0.00007 -0.00007 0.00000 -3.01846 D12 1.12729 0.00000 0.00006 -0.00013 -0.00007 1.12721 D13 3.01846 -0.00001 -0.00007 0.00007 0.00000 3.01846 D14 1.01015 0.00000 -0.00005 0.00019 0.00014 1.01029 D15 -1.12729 0.00000 -0.00006 0.00013 0.00007 -1.12721 D16 1.00415 0.00000 -0.00001 -0.00006 -0.00007 1.00409 D17 -1.00415 0.00000 0.00001 0.00006 0.00007 -1.00409 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04392 -0.00001 -0.00001 0.00016 0.00015 -1.04378 D20 -3.14108 -0.00002 -0.00002 0.00011 0.00009 -3.14099 D21 1.03810 -0.00001 -0.00002 0.00021 0.00018 1.03829 D22 1.21982 0.00001 0.00011 0.00007 0.00018 1.22000 D23 -0.87734 0.00001 0.00011 0.00001 0.00012 -0.87722 D24 -2.98134 0.00001 0.00010 0.00011 0.00021 -2.98113 D25 -3.11465 0.00001 0.00005 0.00033 0.00038 -3.11428 D26 1.07137 0.00001 0.00005 0.00027 0.00032 1.07169 D27 -1.03263 0.00001 0.00004 0.00037 0.00041 -1.03222 D28 -1.05929 0.00001 0.00001 0.00016 0.00017 -1.05913 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.05929 -0.00001 -0.00001 -0.00016 -0.00017 1.05913 D31 1.02112 0.00001 0.00000 0.00007 0.00007 1.02119 D32 -1.02112 -0.00001 0.00000 -0.00007 -0.00007 -1.02119 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.13536 0.00002 0.00002 0.00015 0.00017 -3.13519 D35 1.10559 0.00001 0.00002 0.00000 0.00003 1.10562 D36 -1.01489 0.00001 0.00002 0.00008 0.00010 -1.01479 D37 -1.10559 -0.00001 -0.00002 0.00000 -0.00003 -1.10562 D38 3.13536 -0.00002 -0.00002 -0.00015 -0.00017 3.13519 D39 1.01489 -0.00001 -0.00002 -0.00008 -0.00010 1.01479 D40 1.04449 0.00000 0.00000 -0.00002 -0.00002 1.04447 D41 -1.04449 0.00000 0.00000 0.00002 0.00002 -1.04447 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.11180 0.00000 0.00001 0.00000 0.00000 -3.11179 D44 1.08240 0.00001 0.00001 0.00003 0.00004 1.08244 D45 -1.01470 0.00000 0.00001 0.00001 0.00002 -1.01468 D46 -1.08240 -0.00001 -0.00001 -0.00003 -0.00004 -1.08244 D47 3.11180 0.00000 -0.00001 0.00000 0.00000 3.11179 D48 1.01470 0.00000 -0.00001 -0.00001 -0.00002 1.01468 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-2.187160D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.518 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5255 -DE/DX = 0.0001 ! ! R6 R(5,16) 1.518 -DE/DX = 0.0 ! ! R7 R(5,20) 1.486 -DE/DX = -0.0002 ! ! R8 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5252 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5235 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(16,17) 1.089 -DE/DX = -0.0001 ! ! R18 R(16,18) 1.0899 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0883 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2963 -DE/DX = 0.0002 ! ! A1 A(1,2,3) 108.6279 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9353 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8205 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.325 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0317 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0442 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.2321 -DE/DX = 0.0 ! ! A8 A(2,5,16) 112.1996 -DE/DX = 0.0 ! ! A9 A(2,5,20) 107.855 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.2321 -DE/DX = 0.0 ! ! A11 A(6,5,20) 101.6417 -DE/DX = 0.0 ! ! A12 A(16,5,20) 107.855 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1201 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.1201 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.1194 -DE/DX = 0.0001 ! ! A16 A(7,6,8) 106.6173 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.263 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.263 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.9035 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.9035 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.7666 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5968 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2653 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2653 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0052 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0052 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2544 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6486 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8857 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8857 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.0317 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.8205 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.0442 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.6279 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.325 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.9353 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.5818 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.2678 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 179.9707 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -61.3852 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.8904 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 59.8125 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 178.4566 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.8182 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -59.4789 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 59.1652 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -57.8775 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -172.9451 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 64.5887 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 172.9451 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 57.8775 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -64.5887 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 57.5338 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -57.5338 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -59.8125 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) -179.9707 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 59.4789 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 69.8904 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -50.2678 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -170.8182 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) -178.4566 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 61.3852 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -59.1652 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -60.6931 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 180.0 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 60.6931 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 58.5057 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -58.5057 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 180.0 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -179.643 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 63.3455 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -58.1488 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -63.3455 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.643 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 58.1488 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 59.845 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -59.845 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 180.0 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -178.2928 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 62.0172 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -58.1378 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -62.0172 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 178.2928 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 58.1378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.135236 0.714197 2.149720 2 6 0 -0.644817 1.083779 1.259970 3 1 0 -1.677859 0.739864 1.282650 4 1 0 -0.645916 2.171846 1.279976 5 6 0 0.040982 0.587258 0.000000 6 6 0 0.282384 -0.918977 0.000000 7 1 0 0.886855 -1.166414 0.876548 8 1 0 0.886855 -1.166414 -0.876548 9 6 0 -0.978713 -1.776813 0.000000 10 1 0 -1.587721 -1.542415 -0.875424 11 1 0 -1.587721 -1.542415 0.875424 12 6 0 -0.650048 -3.264466 0.000000 13 1 0 -0.066029 -3.535987 0.880767 14 1 0 -0.066029 -3.535987 -0.880767 15 1 0 -1.556451 -3.869249 0.000000 16 6 0 -0.644817 1.083779 -1.259970 17 1 0 -1.677859 0.739864 -1.282650 18 1 0 -0.135236 0.714197 -2.149720 19 1 0 -0.645916 2.171846 -1.279976 20 8 0 1.430627 1.113664 0.000000 21 8 0 1.494735 2.408332 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089917 0.000000 3 H 1.769790 1.089021 0.000000 4 H 1.772567 1.088251 1.765074 0.000000 5 C 2.160663 1.518018 2.150091 2.149671 0.000000 6 C 2.731842 2.541311 2.870452 3.471782 1.525457 7 H 2.490448 2.748890 3.221268 3.695419 2.135229 8 H 3.706705 3.460361 3.856654 4.259573 2.135229 9 C 3.396746 3.143565 2.909924 4.164253 2.574609 10 H 4.043947 3.513670 3.142325 4.396417 2.820381 11 H 2.970832 2.816708 2.320077 3.853102 2.820381 12 C 4.551493 4.527118 4.328539 5.584966 3.913221 13 H 4.436113 4.671299 4.587200 5.751087 4.217624 14 H 5.220412 5.124451 5.055815 6.130615 4.217624 15 H 5.258244 5.191445 4.785797 6.241975 4.734158 16 C 3.467312 2.519941 2.765930 2.763189 1.518018 17 H 3.763178 2.765930 2.565299 3.111676 2.150091 18 H 4.299441 3.467312 3.763178 3.761430 2.160663 19 H 3.761430 2.763189 3.111676 2.559951 2.149671 20 O 2.689386 2.428145 3.383430 2.658970 1.486008 21 O 3.185624 2.814187 3.807142 2.505325 2.330174 6 7 8 9 10 6 C 0.000000 7 H 1.093136 0.000000 8 H 1.093136 1.753096 0.000000 9 C 1.525205 2.149713 2.149713 0.000000 10 H 2.156927 3.055210 2.502979 1.091879 0.000000 11 H 2.156927 2.502979 3.055210 1.091879 1.750847 12 C 2.524035 2.744491 2.744491 1.523526 2.147337 13 H 2.783143 2.553994 3.100165 2.168740 3.061712 14 H 2.783143 3.100165 2.553994 2.168740 2.507968 15 H 3.476410 3.747453 3.747453 2.170730 2.486262 16 C 2.541311 3.460361 2.748890 3.143565 2.816708 17 H 2.870452 3.856654 3.221268 2.909924 2.320077 18 H 2.731842 3.706705 2.490448 3.396746 2.970832 19 H 3.471782 4.259573 3.695419 4.164253 3.853102 20 O 2.334543 2.502555 2.502555 3.762949 4.114797 21 O 3.541297 3.730505 3.730505 4.861419 5.086876 11 12 13 14 15 11 H 0.000000 12 C 2.147337 0.000000 13 H 2.507968 1.091124 0.000000 14 H 3.061712 1.091124 1.761534 0.000000 15 H 2.486262 1.089647 1.763001 1.763001 0.000000 16 C 3.513670 4.527118 5.124451 4.671299 5.191445 17 H 3.142325 4.328539 5.055815 4.587200 4.785797 18 H 4.043947 4.551493 5.220412 4.436113 5.258244 19 H 4.396417 5.584966 6.130615 5.751087 6.241975 20 O 4.114797 4.847395 4.963365 4.963365 5.809653 21 O 5.086876 6.064713 6.208597 6.208597 6.979812 16 17 18 19 20 16 C 0.000000 17 H 1.089021 0.000000 18 H 1.089917 1.769790 0.000000 19 H 1.088251 1.765074 1.772567 0.000000 20 O 2.428145 3.383430 2.689386 2.658970 0.000000 21 O 2.814187 3.807142 3.185624 2.505325 1.296254 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group CS[SG(C4HO2),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214734 0.696517 2.149720 2 6 0 -0.763727 1.004529 1.259970 3 1 0 -1.749931 0.543167 1.282650 4 1 0 -0.890965 2.085131 1.279976 5 6 0 -0.024988 0.590864 0.000000 6 6 0 0.389413 -0.877227 0.000000 7 1 0 1.018493 -1.052915 0.876548 8 1 0 1.018493 -1.052915 -0.876548 9 6 0 -0.763727 -1.875484 0.000000 10 1 0 -1.395803 -1.713273 -0.875424 11 1 0 -1.395803 -1.713273 0.875424 12 6 0 -0.264806 -3.315002 0.000000 13 1 0 0.346753 -3.516983 0.880767 14 1 0 0.346753 -3.516983 -0.880767 15 1 0 -1.094982 -4.020791 0.000000 16 6 0 -0.763727 1.004529 -1.259970 17 1 0 -1.749931 0.543167 -1.282650 18 1 0 -0.214734 0.696517 -2.149720 19 1 0 -0.890965 2.085131 -1.279976 20 8 0 1.294257 1.274830 0.000000 21 8 0 1.207834 2.568201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9307695 1.0536535 1.0296367 ********************************************************************** 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 -- -19.36321 -19.31403 -10.36042 -10.29316 -10.29202 Alpha occ. eigenvalues -- -10.28382 -10.28381 -10.28027 -1.29989 -0.99168 Alpha occ. eigenvalues -- -0.90359 -0.86627 -0.80526 -0.79144 -0.70772 Alpha occ. eigenvalues -- -0.66013 -0.59845 -0.59750 -0.58459 -0.56860 Alpha occ. eigenvalues -- -0.53029 -0.51432 -0.50662 -0.48892 -0.47931 Alpha occ. eigenvalues -- -0.46824 -0.46113 -0.44153 -0.43172 -0.41722 Alpha occ. eigenvalues -- -0.41568 -0.35765 -0.35637 Alpha virt. eigenvalues -- 0.02776 0.03529 0.03707 0.04114 0.05250 Alpha virt. eigenvalues -- 0.05385 0.05749 0.05851 0.06649 0.07633 Alpha virt. eigenvalues -- 0.08016 0.08157 0.09550 0.09872 0.10838 Alpha virt. eigenvalues -- 0.11178 0.11564 0.11851 0.12083 0.12630 Alpha virt. eigenvalues -- 0.13578 0.13700 0.14018 0.14151 0.14610 Alpha virt. eigenvalues -- 0.14959 0.15036 0.15872 0.16108 0.17367 Alpha virt. eigenvalues -- 0.17653 0.17997 0.18693 0.18760 0.19552 Alpha virt. eigenvalues -- 0.20222 0.20473 0.21153 0.21232 0.22206 Alpha virt. eigenvalues -- 0.22425 0.22724 0.24005 0.24841 0.24851 Alpha virt. eigenvalues -- 0.25310 0.25439 0.25902 0.26328 0.28105 Alpha virt. eigenvalues -- 0.28391 0.28641 0.29136 0.29159 0.29908 Alpha virt. eigenvalues -- 0.30748 0.30760 0.31103 0.31756 0.32143 Alpha virt. eigenvalues -- 0.32516 0.33226 0.34495 0.34671 0.34872 Alpha virt. eigenvalues -- 0.35107 0.35128 0.35693 0.36907 0.37386 Alpha virt. eigenvalues -- 0.37718 0.37823 0.37894 0.38588 0.39116 Alpha virt. eigenvalues -- 0.39154 0.39269 0.40096 0.40685 0.40901 Alpha virt. eigenvalues -- 0.41679 0.42212 0.42338 0.42559 0.43196 Alpha virt. eigenvalues -- 0.43672 0.43895 0.44386 0.44742 0.44916 Alpha virt. eigenvalues -- 0.45483 0.46126 0.46974 0.47712 0.47946 Alpha virt. eigenvalues -- 0.48161 0.48604 0.48859 0.49250 0.50197 Alpha virt. eigenvalues -- 0.51482 0.51517 0.52463 0.52914 0.53448 Alpha virt. eigenvalues -- 0.54147 0.54256 0.54342 0.54369 0.54996 Alpha virt. eigenvalues -- 0.56334 0.57572 0.58418 0.58791 0.59205 Alpha virt. eigenvalues -- 0.60079 0.60148 0.60334 0.60369 0.60664 Alpha virt. eigenvalues -- 0.62591 0.63439 0.63499 0.64209 0.65064 Alpha virt. eigenvalues -- 0.65353 0.66346 0.67045 0.67308 0.68900 Alpha virt. eigenvalues -- 0.69044 0.69642 0.69720 0.70830 0.72207 Alpha virt. eigenvalues -- 0.72800 0.73500 0.73780 0.74534 0.75012 Alpha virt. eigenvalues -- 0.75799 0.77125 0.77726 0.77964 0.78682 Alpha virt. eigenvalues -- 0.79320 0.79362 0.79982 0.80479 0.81380 Alpha virt. eigenvalues -- 0.82095 0.82237 0.83031 0.83290 0.84685 Alpha virt. eigenvalues -- 0.84799 0.85736 0.86555 0.87096 0.87216 Alpha virt. eigenvalues -- 0.87267 0.88725 0.88785 0.89079 0.89876 Alpha virt. eigenvalues -- 0.90269 0.90900 0.91043 0.91774 0.92802 Alpha virt. eigenvalues -- 0.93264 0.94040 0.94285 0.94766 0.95481 Alpha virt. eigenvalues -- 0.96122 0.96881 0.97830 0.98451 0.98508 Alpha virt. eigenvalues -- 0.99103 1.01054 1.01218 1.01692 1.02255 Alpha virt. eigenvalues -- 1.02686 1.03219 1.04586 1.05319 1.06946 Alpha virt. eigenvalues -- 1.07266 1.07667 1.07819 1.08348 1.08856 Alpha virt. eigenvalues -- 1.09630 1.10207 1.11100 1.12107 1.12494 Alpha virt. eigenvalues -- 1.12975 1.13353 1.13662 1.15101 1.15551 Alpha virt. eigenvalues -- 1.17050 1.17725 1.17850 1.18564 1.19204 Alpha virt. eigenvalues -- 1.19946 1.20397 1.20792 1.21403 1.22187 Alpha virt. eigenvalues -- 1.22407 1.24147 1.25665 1.26570 1.27007 Alpha virt. eigenvalues -- 1.27251 1.28176 1.28686 1.29985 1.30733 Alpha virt. eigenvalues -- 1.32135 1.32464 1.33133 1.34239 1.35432 Alpha virt. eigenvalues -- 1.35505 1.36050 1.36574 1.38297 1.38979 Alpha virt. eigenvalues -- 1.39936 1.41253 1.41353 1.42566 1.43014 Alpha virt. eigenvalues -- 1.44025 1.44639 1.44924 1.45626 1.46206 Alpha virt. eigenvalues -- 1.46782 1.47852 1.50254 1.50256 1.51217 Alpha virt. eigenvalues -- 1.51797 1.52334 1.53356 1.53426 1.53903 Alpha virt. eigenvalues -- 1.55536 1.57046 1.57194 1.58019 1.59159 Alpha virt. eigenvalues -- 1.59417 1.59783 1.60437 1.60537 1.61020 Alpha virt. eigenvalues -- 1.61571 1.62074 1.62646 1.63342 1.63724 Alpha virt. eigenvalues -- 1.63740 1.64942 1.65502 1.65970 1.66661 Alpha virt. eigenvalues -- 1.67855 1.68339 1.68907 1.69163 1.70562 Alpha virt. eigenvalues -- 1.71041 1.72024 1.72403 1.73525 1.73860 Alpha virt. eigenvalues -- 1.75630 1.76225 1.76686 1.77339 1.78447 Alpha virt. eigenvalues -- 1.78743 1.80271 1.80701 1.82665 1.82933 Alpha virt. eigenvalues -- 1.83506 1.84098 1.85030 1.85041 1.85721 Alpha virt. eigenvalues -- 1.87437 1.88063 1.88901 1.89900 1.90057 Alpha virt. eigenvalues -- 1.91366 1.92557 1.92664 1.94644 1.96223 Alpha virt. eigenvalues -- 1.96446 1.97116 1.98684 1.98899 2.01602 Alpha virt. eigenvalues -- 2.03085 2.03269 2.03449 2.04362 2.05539 Alpha virt. eigenvalues -- 2.05745 2.07212 2.08342 2.08455 2.10733 Alpha virt. eigenvalues -- 2.11724 2.12085 2.12813 2.12993 2.13864 Alpha virt. eigenvalues -- 2.15828 2.15931 2.18320 2.18533 2.18828 Alpha virt. eigenvalues -- 2.20273 2.21808 2.21920 2.21981 2.22754 Alpha virt. eigenvalues -- 2.25334 2.25745 2.27204 2.28906 2.29392 Alpha virt. eigenvalues -- 2.29744 2.31112 2.31275 2.33022 2.35016 Alpha virt. eigenvalues -- 2.36015 2.36677 2.37501 2.38178 2.41229 Alpha virt. eigenvalues -- 2.41436 2.43633 2.45280 2.47099 2.48603 Alpha virt. eigenvalues -- 2.49417 2.50825 2.52583 2.53818 2.54913 Alpha virt. eigenvalues -- 2.57840 2.59263 2.59302 2.61145 2.64927 Alpha virt. eigenvalues -- 2.67050 2.69032 2.71908 2.72860 2.76670 Alpha virt. eigenvalues -- 2.79725 2.79842 2.83016 2.85803 2.95049 Alpha virt. eigenvalues -- 2.95911 2.98467 3.02015 3.05881 3.05994 Alpha virt. eigenvalues -- 3.09802 3.11625 3.12277 3.17766 3.21752 Alpha virt. eigenvalues -- 3.22351 3.23254 3.24774 3.25929 3.29264 Alpha virt. eigenvalues -- 3.29300 3.30709 3.33348 3.34477 3.34866 Alpha virt. eigenvalues -- 3.36567 3.37079 3.38383 3.39255 3.39328 Alpha virt. eigenvalues -- 3.41855 3.44154 3.44379 3.45811 3.47625 Alpha virt. eigenvalues -- 3.49300 3.49962 3.50922 3.51494 3.51671 Alpha virt. eigenvalues -- 3.51716 3.53359 3.54876 3.58303 3.58708 Alpha virt. eigenvalues -- 3.59244 3.59260 3.59996 3.61400 3.62273 Alpha virt. eigenvalues -- 3.64098 3.64481 3.65402 3.66045 3.66458 Alpha virt. eigenvalues -- 3.67751 3.68871 3.70396 3.71513 3.71929 Alpha virt. eigenvalues -- 3.73834 3.74063 3.75286 3.76072 3.77036 Alpha virt. eigenvalues -- 3.77960 3.78495 3.81369 3.82083 3.83237 Alpha virt. eigenvalues -- 3.84014 3.85646 3.86586 3.87801 3.88310 Alpha virt. eigenvalues -- 3.88674 3.90090 3.92172 3.94368 3.95053 Alpha virt. eigenvalues -- 3.96903 3.97395 3.98393 3.98836 4.01822 Alpha virt. eigenvalues -- 4.02112 4.02687 4.03756 4.06026 4.06204 Alpha virt. eigenvalues -- 4.06855 4.07994 4.08596 4.10006 4.10888 Alpha virt. eigenvalues -- 4.12292 4.13632 4.14130 4.16396 4.18583 Alpha virt. eigenvalues -- 4.18858 4.21476 4.23600 4.25100 4.26711 Alpha virt. eigenvalues -- 4.27315 4.27328 4.29907 4.32143 4.34350 Alpha virt. eigenvalues -- 4.37332 4.39046 4.40397 4.40979 4.43031 Alpha virt. eigenvalues -- 4.44194 4.44475 4.47495 4.50422 4.51351 Alpha virt. eigenvalues -- 4.52520 4.53299 4.54786 4.56619 4.56874 Alpha virt. eigenvalues -- 4.57619 4.59201 4.61433 4.61669 4.63724 Alpha virt. eigenvalues -- 4.63786 4.66176 4.66461 4.68615 4.68733 Alpha virt. eigenvalues -- 4.69036 4.71736 4.71752 4.73898 4.74693 Alpha virt. eigenvalues -- 4.76683 4.78202 4.79701 4.82292 4.83806 Alpha virt. eigenvalues -- 4.85237 4.85809 4.87445 4.90485 4.91149 Alpha virt. eigenvalues -- 4.92047 4.93413 4.94998 4.97367 4.98893 Alpha virt. eigenvalues -- 5.00219 5.03112 5.03193 5.04750 5.06879 Alpha virt. eigenvalues -- 5.06906 5.07360 5.10120 5.11721 5.15007 Alpha virt. eigenvalues -- 5.15928 5.16742 5.17987 5.18005 5.21481 Alpha virt. eigenvalues -- 5.22193 5.22789 5.24344 5.25598 5.26318 Alpha virt. eigenvalues -- 5.28870 5.32575 5.33417 5.33946 5.34416 Alpha virt. eigenvalues -- 5.34960 5.35619 5.40417 5.41328 5.43580 Alpha virt. eigenvalues -- 5.44346 5.48256 5.49126 5.51578 5.52603 Alpha virt. eigenvalues -- 5.52924 5.56505 5.57565 5.59401 5.59904 Alpha virt. eigenvalues -- 5.64147 5.68062 5.71368 5.73767 5.76028 Alpha virt. eigenvalues -- 5.78123 5.83387 5.83488 5.88018 5.90207 Alpha virt. eigenvalues -- 5.92946 5.93183 5.93949 5.97457 5.97816 Alpha virt. eigenvalues -- 6.00813 6.01936 6.03705 6.04154 6.07478 Alpha virt. eigenvalues -- 6.07951 6.12660 6.13151 6.25649 6.26570 Alpha virt. eigenvalues -- 6.29239 6.30387 6.38702 6.43957 6.49933 Alpha virt. eigenvalues -- 6.50796 6.51115 6.57741 6.60025 6.61625 Alpha virt. eigenvalues -- 6.65382 6.65640 6.65947 6.67764 6.70032 Alpha virt. eigenvalues -- 6.76146 6.79153 6.81555 6.86305 6.94143 Alpha virt. eigenvalues -- 6.99004 7.06023 7.20336 7.22408 7.28485 Alpha virt. eigenvalues -- 7.35719 7.42132 7.53630 7.85821 8.01624 Alpha virt. eigenvalues -- 8.40730 13.69796 15.53444 17.35639 17.55496 Alpha virt. eigenvalues -- 17.71347 17.86813 18.30280 19.74486 Beta occ. eigenvalues -- -19.35410 -19.29732 -10.36076 -10.29318 -10.29202 Beta occ. eigenvalues -- -10.28364 -10.28362 -10.28027 -1.27109 -0.97219 Beta occ. eigenvalues -- -0.89325 -0.85481 -0.80407 -0.79012 -0.70380 Beta occ. eigenvalues -- -0.65350 -0.59394 -0.57545 -0.57400 -0.54415 Beta occ. eigenvalues -- -0.52451 -0.50600 -0.49735 -0.48474 -0.46802 Beta occ. eigenvalues -- -0.46486 -0.45888 -0.43175 -0.43109 -0.41467 Beta occ. eigenvalues -- -0.41365 -0.33884 Beta virt. eigenvalues -- -0.02286 0.02779 0.03540 0.03722 0.04130 Beta virt. eigenvalues -- 0.05291 0.05406 0.05766 0.05865 0.06637 Beta virt. eigenvalues -- 0.07688 0.08030 0.08208 0.09596 0.09917 Beta virt. eigenvalues -- 0.10846 0.11182 0.11584 0.11875 0.12088 Beta virt. eigenvalues -- 0.12671 0.13617 0.13844 0.14118 0.14183 Beta virt. eigenvalues -- 0.14598 0.14992 0.15054 0.15869 0.16167 Beta virt. eigenvalues -- 0.17391 0.17766 0.18037 0.18834 0.18875 Beta virt. eigenvalues -- 0.19569 0.20508 0.20530 0.21177 0.21267 Beta virt. eigenvalues -- 0.22308 0.22443 0.22839 0.24321 0.24863 Beta virt. eigenvalues -- 0.25123 0.25368 0.25715 0.26119 0.26445 Beta virt. eigenvalues -- 0.28128 0.28533 0.28807 0.29214 0.29293 Beta virt. eigenvalues -- 0.29883 0.30866 0.30934 0.31136 0.32050 Beta virt. eigenvalues -- 0.32185 0.32547 0.33245 0.34576 0.34720 Beta virt. eigenvalues -- 0.34878 0.35136 0.35283 0.35720 0.36932 Beta virt. eigenvalues -- 0.37424 0.37707 0.37848 0.37917 0.38602 Beta virt. eigenvalues -- 0.39150 0.39175 0.39335 0.40138 0.40675 Beta virt. eigenvalues -- 0.40902 0.41679 0.42222 0.42371 0.42598 Beta virt. eigenvalues -- 0.43227 0.43675 0.43909 0.44407 0.44825 Beta virt. eigenvalues -- 0.44942 0.45555 0.46168 0.47000 0.47757 Beta virt. eigenvalues -- 0.47948 0.48176 0.48607 0.48943 0.49281 Beta virt. eigenvalues -- 0.50211 0.51500 0.51541 0.52476 0.52923 Beta virt. eigenvalues -- 0.53499 0.54160 0.54287 0.54346 0.54386 Beta virt. eigenvalues -- 0.55027 0.56338 0.57610 0.58424 0.58903 Beta virt. eigenvalues -- 0.59219 0.60081 0.60203 0.60348 0.60367 Beta virt. eigenvalues -- 0.60674 0.62642 0.63451 0.63508 0.64301 Beta virt. eigenvalues -- 0.65110 0.65518 0.66394 0.67113 0.67317 Beta virt. eigenvalues -- 0.69070 0.69073 0.69669 0.69945 0.70924 Beta virt. eigenvalues -- 0.72228 0.72949 0.73677 0.73804 0.74576 Beta virt. eigenvalues -- 0.75034 0.75872 0.77142 0.77745 0.78073 Beta virt. eigenvalues -- 0.78726 0.79367 0.79698 0.79992 0.80734 Beta virt. eigenvalues -- 0.81462 0.82287 0.82302 0.83046 0.83380 Beta virt. eigenvalues -- 0.84699 0.84899 0.85757 0.86645 0.87184 Beta virt. eigenvalues -- 0.87246 0.87405 0.88723 0.88793 0.89071 Beta virt. eigenvalues -- 0.89958 0.90273 0.91007 0.91120 0.91838 Beta virt. eigenvalues -- 0.92951 0.93284 0.94096 0.94362 0.94862 Beta virt. eigenvalues -- 0.95577 0.96229 0.96911 0.97825 0.98472 Beta virt. eigenvalues -- 0.98565 0.99125 1.01222 1.01298 1.01843 Beta virt. eigenvalues -- 1.02469 1.02778 1.03237 1.04607 1.05385 Beta virt. eigenvalues -- 1.06956 1.07318 1.07736 1.07947 1.08462 Beta virt. eigenvalues -- 1.08865 1.09690 1.10226 1.11107 1.12145 Beta virt. eigenvalues -- 1.12811 1.13002 1.13377 1.13707 1.15215 Beta virt. eigenvalues -- 1.15594 1.17070 1.17735 1.17859 1.18619 Beta virt. eigenvalues -- 1.19212 1.19958 1.20487 1.20849 1.21421 Beta virt. eigenvalues -- 1.22221 1.22439 1.24184 1.25741 1.26575 Beta virt. eigenvalues -- 1.27074 1.27293 1.28198 1.28701 1.30016 Beta virt. eigenvalues -- 1.30724 1.32143 1.32513 1.33171 1.34436 Beta virt. eigenvalues -- 1.35439 1.35656 1.36092 1.36593 1.38368 Beta virt. eigenvalues -- 1.38996 1.39962 1.41274 1.41655 1.42556 Beta virt. eigenvalues -- 1.43067 1.44324 1.44939 1.44964 1.45662 Beta virt. eigenvalues -- 1.46231 1.46819 1.47883 1.50267 1.50353 Beta virt. eigenvalues -- 1.51481 1.51829 1.52394 1.53425 1.53522 Beta virt. eigenvalues -- 1.53944 1.55569 1.57092 1.57234 1.58053 Beta virt. eigenvalues -- 1.59419 1.59436 1.60010 1.60492 1.60570 Beta virt. eigenvalues -- 1.61104 1.61691 1.62164 1.62697 1.63395 Beta virt. eigenvalues -- 1.63772 1.63815 1.64974 1.65663 1.66134 Beta virt. eigenvalues -- 1.66719 1.67920 1.68529 1.68964 1.69414 Beta virt. eigenvalues -- 1.70583 1.71096 1.72061 1.72451 1.73559 Beta virt. eigenvalues -- 1.74026 1.75724 1.76297 1.76772 1.77370 Beta virt. eigenvalues -- 1.78502 1.78765 1.80365 1.80773 1.82704 Beta virt. eigenvalues -- 1.83109 1.83533 1.84114 1.85072 1.85088 Beta virt. eigenvalues -- 1.85822 1.87676 1.88129 1.88933 1.89971 Beta virt. eigenvalues -- 1.90235 1.91456 1.92642 1.92765 1.94682 Beta virt. eigenvalues -- 1.96328 1.96670 1.97288 1.98949 1.99088 Beta virt. eigenvalues -- 2.01667 2.03120 2.03324 2.03568 2.04551 Beta virt. eigenvalues -- 2.05575 2.05937 2.07262 2.08490 2.08610 Beta virt. eigenvalues -- 2.10860 2.11870 2.12734 2.12914 2.13774 Beta virt. eigenvalues -- 2.13994 2.16000 2.16136 2.18592 2.18712 Beta virt. eigenvalues -- 2.19769 2.21104 2.21998 2.22162 2.22363 Beta virt. eigenvalues -- 2.23061 2.25790 2.25905 2.27761 2.29015 Beta virt. eigenvalues -- 2.29737 2.29970 2.31286 2.31593 2.33481 Beta virt. eigenvalues -- 2.35175 2.36247 2.36802 2.38055 2.38360 Beta virt. eigenvalues -- 2.41511 2.41689 2.43761 2.45434 2.47227 Beta virt. eigenvalues -- 2.48741 2.49788 2.51103 2.52755 2.54229 Beta virt. eigenvalues -- 2.55111 2.58066 2.59592 2.59666 2.61850 Beta virt. eigenvalues -- 2.65075 2.67447 2.69423 2.72238 2.73303 Beta virt. eigenvalues -- 2.76746 2.80182 2.80246 2.83359 2.85972 Beta virt. eigenvalues -- 2.95373 2.96381 2.99038 3.02229 3.06004 Beta virt. eigenvalues -- 3.06336 3.10025 3.11747 3.12743 3.17933 Beta virt. eigenvalues -- 3.21881 3.22955 3.23383 3.24828 3.26019 Beta virt. eigenvalues -- 3.29440 3.29803 3.30814 3.33405 3.34650 Beta virt. eigenvalues -- 3.35049 3.36798 3.37252 3.38551 3.39401 Beta virt. eigenvalues -- 3.39661 3.42144 3.44259 3.44509 3.45898 Beta virt. eigenvalues -- 3.47800 3.49454 3.50001 3.51003 3.51584 Beta virt. eigenvalues -- 3.51690 3.51773 3.53417 3.54928 3.58358 Beta virt. eigenvalues -- 3.58788 3.59286 3.59335 3.60041 3.61436 Beta virt. eigenvalues -- 3.62402 3.64133 3.64545 3.65548 3.66067 Beta virt. eigenvalues -- 3.66526 3.67791 3.68892 3.70439 3.71570 Beta virt. eigenvalues -- 3.71952 3.73860 3.74127 3.75348 3.76179 Beta virt. eigenvalues -- 3.77236 3.78001 3.78577 3.81405 3.82148 Beta virt. eigenvalues -- 3.83273 3.84108 3.85690 3.86620 3.87823 Beta virt. eigenvalues -- 3.88381 3.88706 3.90139 3.92203 3.94421 Beta virt. eigenvalues -- 3.95104 3.96956 3.97498 3.98410 3.98958 Beta virt. eigenvalues -- 4.01908 4.02163 4.02723 4.03854 4.06063 Beta virt. eigenvalues -- 4.06246 4.06973 4.08082 4.08677 4.10060 Beta virt. eigenvalues -- 4.10981 4.12349 4.13716 4.14165 4.16555 Beta virt. eigenvalues -- 4.18618 4.18949 4.21544 4.23936 4.25199 Beta virt. eigenvalues -- 4.26748 4.27332 4.27349 4.29971 4.32150 Beta virt. eigenvalues -- 4.34427 4.37707 4.39151 4.40431 4.41601 Beta virt. eigenvalues -- 4.43159 4.44284 4.45099 4.47520 4.50681 Beta virt. eigenvalues -- 4.51365 4.52560 4.53364 4.54890 4.56932 Beta virt. eigenvalues -- 4.57144 4.57706 4.59280 4.61439 4.61783 Beta virt. eigenvalues -- 4.63937 4.63988 4.66215 4.66585 4.68835 Beta virt. eigenvalues -- 4.69145 4.70689 4.71817 4.72337 4.73959 Beta virt. eigenvalues -- 4.75079 4.76701 4.78937 4.79893 4.82441 Beta virt. eigenvalues -- 4.83908 4.85349 4.86188 4.87475 4.90629 Beta virt. eigenvalues -- 4.91470 4.92113 4.93553 4.95685 4.97765 Beta virt. eigenvalues -- 4.98964 5.00255 5.03142 5.03349 5.04825 Beta virt. eigenvalues -- 5.06947 5.07077 5.07424 5.10201 5.11843 Beta virt. eigenvalues -- 5.15084 5.16068 5.16803 5.18084 5.18094 Beta virt. eigenvalues -- 5.21512 5.22227 5.22812 5.24406 5.25921 Beta virt. eigenvalues -- 5.26357 5.28936 5.32637 5.33427 5.34003 Beta virt. eigenvalues -- 5.34488 5.34980 5.35644 5.40416 5.41355 Beta virt. eigenvalues -- 5.43593 5.44361 5.48274 5.49143 5.51646 Beta virt. eigenvalues -- 5.52651 5.53081 5.56527 5.57582 5.59472 Beta virt. eigenvalues -- 5.59963 5.64203 5.68167 5.71405 5.73941 Beta virt. eigenvalues -- 5.76818 5.78208 5.83546 5.83576 5.88061 Beta virt. eigenvalues -- 5.90252 5.92975 5.93287 5.94155 5.97575 Beta virt. eigenvalues -- 5.98144 6.01679 6.02139 6.04249 6.05289 Beta virt. eigenvalues -- 6.07785 6.08299 6.13571 6.13752 6.27111 Beta virt. eigenvalues -- 6.27505 6.32262 6.34058 6.39690 6.44718 Beta virt. eigenvalues -- 6.49975 6.52064 6.53835 6.57766 6.60205 Beta virt. eigenvalues -- 6.62854 6.66736 6.66873 6.67625 6.68411 Beta virt. eigenvalues -- 6.70486 6.77629 6.79788 6.87222 6.90859 Beta virt. eigenvalues -- 6.95704 7.03771 7.08226 7.22094 7.26250 Beta virt. eigenvalues -- 7.29617 7.38682 7.43596 7.56826 7.86950 Beta virt. eigenvalues -- 8.02870 8.41750 13.72622 15.54844 17.35646 Beta virt. eigenvalues -- 17.55483 17.71354 17.86846 18.30287 19.74515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.425392 0.544931 -0.030003 0.011610 -0.171093 -0.051262 2 C 0.544931 6.885063 0.269262 0.528106 -0.718831 -0.119043 3 H -0.030003 0.269262 0.398582 -0.024888 0.115947 -0.000807 4 H 0.011610 0.528106 -0.024888 0.400098 -0.134154 0.013481 5 C -0.171093 -0.718831 0.115947 -0.134154 7.155993 -0.363111 6 C -0.051262 -0.119043 -0.000807 0.013481 -0.363111 6.133454 7 H -0.036952 -0.116648 0.006790 -0.008011 -0.104577 0.454540 8 H 0.005315 0.057043 0.006155 0.004240 -0.104577 0.454540 9 C -0.001690 -0.031162 -0.005946 0.004234 0.100086 0.018471 10 H 0.000102 0.003893 -0.003070 0.001671 -0.011047 0.004579 11 H -0.000037 -0.002042 -0.011657 0.002150 -0.011047 0.004579 12 C 0.001254 0.006589 0.000040 -0.000013 -0.066052 0.027448 13 H 0.000705 0.001599 -0.000085 -0.000151 -0.003056 -0.016114 14 H 0.000643 0.003785 -0.000027 0.000029 -0.003056 -0.016114 15 H -0.000212 -0.000199 -0.000042 0.000035 -0.000027 0.002527 16 C 0.012496 -0.036985 -0.019614 -0.055185 -0.718831 -0.119043 17 H -0.002233 -0.019614 0.003916 -0.002636 0.115947 -0.000807 18 H 0.002949 0.012496 -0.002233 -0.003899 -0.171093 -0.051262 19 H -0.003899 -0.055185 -0.002636 -0.008421 -0.134154 0.013481 20 O 0.036324 0.117655 -0.008091 0.008612 -0.395505 -0.069050 21 O 0.008092 0.066694 0.000049 -0.000626 -0.226914 -0.003410 7 8 9 10 11 12 1 H -0.036952 0.005315 -0.001690 0.000102 -0.000037 0.001254 2 C -0.116648 0.057043 -0.031162 0.003893 -0.002042 0.006589 3 H 0.006790 0.006155 -0.005946 -0.003070 -0.011657 0.000040 4 H -0.008011 0.004240 0.004234 0.001671 0.002150 -0.000013 5 C -0.104577 -0.104577 0.100086 -0.011047 -0.011047 -0.066052 6 C 0.454540 0.454540 0.018471 0.004579 0.004579 0.027448 7 H 0.574724 -0.085212 -0.024731 -0.001844 -0.000410 -0.001224 8 H -0.085212 0.574724 -0.024731 -0.000410 -0.001844 -0.001224 9 C -0.024731 -0.024731 5.691355 0.443438 0.443438 -0.165362 10 H -0.001844 -0.000410 0.443438 0.385234 0.007120 -0.038730 11 H -0.000410 -0.001844 0.443438 0.007120 0.385234 -0.038730 12 C -0.001224 -0.001224 -0.165362 -0.038730 -0.038730 6.069643 13 H 0.002041 -0.010832 -0.000130 -0.003764 -0.002802 0.399892 14 H -0.010832 0.002041 -0.000130 -0.002802 -0.003764 0.399892 15 H 0.001225 0.001225 -0.045914 -0.002609 -0.002609 0.441238 16 C 0.057043 -0.116648 -0.031162 -0.002042 0.003893 0.006589 17 H 0.006155 0.006790 -0.005946 -0.011657 -0.003070 0.000040 18 H 0.005315 -0.036952 -0.001690 -0.000037 0.000102 0.001254 19 H 0.004240 -0.008011 0.004234 0.002150 0.001671 -0.000013 20 O 0.007549 0.007549 -0.007974 0.000794 0.000794 0.001281 21 O -0.001918 -0.001918 -0.003292 -0.000843 -0.000843 0.000565 13 14 15 16 17 18 1 H 0.000705 0.000643 -0.000212 0.012496 -0.002233 0.002949 2 C 0.001599 0.003785 -0.000199 -0.036985 -0.019614 0.012496 3 H -0.000085 -0.000027 -0.000042 -0.019614 0.003916 -0.002233 4 H -0.000151 0.000029 0.000035 -0.055185 -0.002636 -0.003899 5 C -0.003056 -0.003056 -0.000027 -0.718831 0.115947 -0.171093 6 C -0.016114 -0.016114 0.002527 -0.119043 -0.000807 -0.051262 7 H 0.002041 -0.010832 0.001225 0.057043 0.006155 0.005315 8 H -0.010832 0.002041 0.001225 -0.116648 0.006790 -0.036952 9 C -0.000130 -0.000130 -0.045914 -0.031162 -0.005946 -0.001690 10 H -0.003764 -0.002802 -0.002609 -0.002042 -0.011657 -0.000037 11 H -0.002802 -0.003764 -0.002609 0.003893 -0.003070 0.000102 12 C 0.399892 0.399892 0.441238 0.006589 0.000040 0.001254 13 H 0.355441 0.011615 -0.002853 0.003785 -0.000027 0.000643 14 H 0.011615 0.355441 -0.002853 0.001599 -0.000085 0.000705 15 H -0.002853 -0.002853 0.355761 -0.000199 -0.000042 -0.000212 16 C 0.003785 0.001599 -0.000199 6.885063 0.269262 0.544931 17 H -0.000027 -0.000085 -0.000042 0.269262 0.398582 -0.030003 18 H 0.000643 0.000705 -0.000212 0.544931 -0.030003 0.425392 19 H 0.000029 -0.000151 0.000035 0.528106 -0.024888 0.011610 20 O 0.000311 0.000311 0.000143 0.117655 -0.008091 0.036324 21 O -0.000066 -0.000066 0.000063 0.066694 0.000049 0.008092 19 20 21 1 H -0.003899 0.036324 0.008092 2 C -0.055185 0.117655 0.066694 3 H -0.002636 -0.008091 0.000049 4 H -0.008421 0.008612 -0.000626 5 C -0.134154 -0.395505 -0.226914 6 C 0.013481 -0.069050 -0.003410 7 H 0.004240 0.007549 -0.001918 8 H -0.008011 0.007549 -0.001918 9 C 0.004234 -0.007974 -0.003292 10 H 0.002150 0.000794 -0.000843 11 H 0.001671 0.000794 -0.000843 12 C -0.000013 0.001281 0.000565 13 H 0.000029 0.000311 -0.000066 14 H -0.000151 0.000311 -0.000066 15 H 0.000035 0.000143 0.000063 16 C 0.528106 0.117655 0.066694 17 H -0.024888 -0.008091 0.000049 18 H 0.011610 0.036324 0.008092 19 H 0.400098 0.008612 -0.000626 20 O 0.008612 8.769017 -0.299813 21 O -0.000626 -0.299813 8.830780 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004993 -0.015925 -0.000402 -0.002204 0.004555 0.004617 2 C -0.015925 -0.062130 0.015012 -0.009531 0.061020 -0.004972 3 H -0.000402 0.015012 -0.005716 0.004709 -0.007997 0.000900 4 H -0.002204 -0.009531 0.004709 -0.006070 0.006805 -0.003095 5 C 0.004555 0.061020 -0.007997 0.006805 -0.111350 -0.024364 6 C 0.004617 -0.004972 0.000900 -0.003095 -0.024364 0.030426 7 H 0.001363 0.008949 -0.001429 0.000776 -0.010705 0.002205 8 H -0.000815 -0.006152 0.000365 -0.000340 -0.010705 0.002205 9 C 0.000056 0.000889 0.000945 -0.000144 -0.007221 -0.009048 10 H -0.000426 -0.000487 0.000867 -0.000135 -0.003698 -0.000880 11 H 0.001438 0.001420 -0.000901 -0.000021 -0.003698 -0.000880 12 C -0.000307 -0.000815 -0.000006 0.000036 0.003511 0.001537 13 H 0.000097 0.000143 -0.000054 0.000020 -0.000011 -0.000254 14 H -0.000090 -0.000481 0.000010 -0.000015 -0.000011 -0.000254 15 H -0.000003 -0.000002 0.000006 -0.000002 0.000182 -0.000057 16 C 0.003863 0.036783 -0.006283 0.006821 0.061020 -0.004972 17 H -0.000144 -0.006283 0.000255 -0.000741 -0.007997 0.000900 18 H -0.000145 0.003863 -0.000144 0.000603 0.004555 0.004617 19 H 0.000603 0.006821 -0.000741 0.000806 0.006805 -0.003095 20 O 0.005147 -0.028100 0.000115 -0.004958 0.021218 0.030497 21 O -0.006864 -0.003286 0.001442 0.003787 0.012184 -0.005946 7 8 9 10 11 12 1 H 0.001363 -0.000815 0.000056 -0.000426 0.001438 -0.000307 2 C 0.008949 -0.006152 0.000889 -0.000487 0.001420 -0.000815 3 H -0.001429 0.000365 0.000945 0.000867 -0.000901 -0.000006 4 H 0.000776 -0.000340 -0.000144 -0.000135 -0.000021 0.000036 5 C -0.010705 -0.010705 -0.007221 -0.003698 -0.003698 0.003511 6 C 0.002205 0.002205 -0.009048 -0.000880 -0.000880 0.001537 7 H 0.008283 -0.008998 0.003667 -0.002235 0.003902 -0.000428 8 H -0.008998 0.008283 0.003667 0.003902 -0.002235 -0.000428 9 C 0.003667 0.003667 0.001127 -0.000878 -0.000878 0.000547 10 H -0.002235 0.003902 -0.000878 0.009493 -0.007425 -0.000198 11 H 0.003902 -0.002235 -0.000878 -0.007425 0.009493 -0.000198 12 C -0.000428 -0.000428 0.000547 -0.000198 -0.000198 -0.001386 13 H 0.000489 -0.000576 0.000316 -0.000047 0.000158 0.000210 14 H -0.000576 0.000489 0.000316 0.000158 -0.000047 0.000210 15 H 0.000040 0.000040 0.000726 0.000006 0.000006 -0.000901 16 C -0.006152 0.008949 0.000889 0.001420 -0.000487 -0.000815 17 H 0.000365 -0.001429 0.000945 -0.000901 0.000867 -0.000006 18 H -0.000815 0.001363 0.000056 0.001438 -0.000426 -0.000307 19 H -0.000340 0.000776 -0.000144 -0.000021 -0.000135 0.000036 20 O 0.000214 0.000214 0.001806 0.000524 0.000524 -0.000303 21 O 0.000732 0.000732 0.000139 -0.000068 -0.000068 -0.000029 13 14 15 16 17 18 1 H 0.000097 -0.000090 -0.000003 0.003863 -0.000144 -0.000145 2 C 0.000143 -0.000481 -0.000002 0.036783 -0.006283 0.003863 3 H -0.000054 0.000010 0.000006 -0.006283 0.000255 -0.000144 4 H 0.000020 -0.000015 -0.000002 0.006821 -0.000741 0.000603 5 C -0.000011 -0.000011 0.000182 0.061020 -0.007997 0.004555 6 C -0.000254 -0.000254 -0.000057 -0.004972 0.000900 0.004617 7 H 0.000489 -0.000576 0.000040 -0.006152 0.000365 -0.000815 8 H -0.000576 0.000489 0.000040 0.008949 -0.001429 0.001363 9 C 0.000316 0.000316 0.000726 0.000889 0.000945 0.000056 10 H -0.000047 0.000158 0.000006 0.001420 -0.000901 0.001438 11 H 0.000158 -0.000047 0.000006 -0.000487 0.000867 -0.000426 12 C 0.000210 0.000210 -0.000901 -0.000815 -0.000006 -0.000307 13 H 0.000619 -0.000448 -0.000073 -0.000481 0.000010 -0.000090 14 H -0.000448 0.000619 -0.000073 0.000143 -0.000054 0.000097 15 H -0.000073 -0.000073 0.000040 -0.000002 0.000006 -0.000003 16 C -0.000481 0.000143 -0.000002 -0.062130 0.015012 -0.015925 17 H 0.000010 -0.000054 0.000006 0.015012 -0.005716 -0.000402 18 H -0.000090 0.000097 -0.000003 -0.015925 -0.000402 0.004993 19 H -0.000015 0.000020 -0.000002 -0.009531 0.004709 -0.002204 20 O 0.000048 0.000048 0.000007 -0.028100 0.000115 0.005147 21 O -0.000023 -0.000023 0.000000 -0.003286 0.001442 -0.006864 19 20 21 1 H 0.000603 0.005147 -0.006864 2 C 0.006821 -0.028100 -0.003286 3 H -0.000741 0.000115 0.001442 4 H 0.000806 -0.004958 0.003787 5 C 0.006805 0.021218 0.012184 6 C -0.003095 0.030497 -0.005946 7 H -0.000340 0.000214 0.000732 8 H 0.000776 0.000214 0.000732 9 C -0.000144 0.001806 0.000139 10 H -0.000021 0.000524 -0.000068 11 H -0.000135 0.000524 -0.000068 12 C 0.000036 -0.000303 -0.000029 13 H -0.000015 0.000048 -0.000023 14 H 0.000020 0.000048 -0.000023 15 H -0.000002 0.000007 0.000000 16 C -0.009531 -0.028100 -0.003286 17 H 0.004709 0.000115 0.001442 18 H -0.002204 0.005147 -0.006864 19 H -0.006070 -0.004958 0.003787 20 O -0.004958 0.471337 -0.175664 21 O 0.003787 -0.175664 0.883211 Mulliken charges and spin densities: 1 2 1 H 0.247567 -0.000592 2 C -1.397408 -0.003263 3 H 0.308358 0.000953 4 H 0.263716 -0.002894 5 C 1.849152 -0.005902 6 C -0.317078 0.020088 7 H 0.272738 -0.000694 8 H 0.272738 -0.000694 9 C -0.355396 -0.002223 10 H 0.229874 0.000411 11 H 0.229874 0.000411 12 C -1.044377 -0.000039 13 H 0.263819 0.000038 14 H 0.263819 0.000038 15 H 0.255520 -0.000058 16 C -1.397408 -0.003263 17 H 0.308358 0.000953 18 H 0.247567 -0.000592 19 H 0.263716 -0.002894 20 O -0.324407 0.294881 21 O -0.440741 0.705334 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.577767 -0.005797 5 C 1.849152 -0.005902 6 C 0.228397 0.018701 9 C 0.104351 -0.001400 12 C -0.261218 -0.000021 16 C -0.577767 -0.005797 20 O -0.324407 0.294881 21 O -0.440741 0.705334 Electronic spatial extent (au): = 1269.5752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1295 Y= -2.3236 Z= 0.0000 Tot= 3.1518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4083 YY= -56.1423 ZZ= -49.1462 XY= -4.1451 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5094 YY= -3.2434 ZZ= 3.7528 XY= -4.1451 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2449 YYY= -0.0214 ZZZ= 0.0000 XYY= -8.3336 XXY= -2.3098 XXZ= 0.0000 XZZ= 4.6065 YZZ= 5.2243 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291.0467 YYYY= -1179.9495 ZZZZ= -238.9983 XXXY= -87.2899 XXXZ= 0.0000 YYYX= -100.8475 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.9350 XXZZ= -86.6230 YYZZ= -226.5261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.4108 N-N= 4.094919210548D+02 E-N=-1.720966965878D+03 KE= 3.844800231676D+02 Symmetry A' KE= 3.296537846347D+02 Symmetry A" KE= 5.482623853294D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.96939 -0.34590 -0.32336 2 C(13) 0.00264 2.97302 1.06085 0.99169 3 H(1) -0.00038 -1.72069 -0.61399 -0.57396 4 H(1) -0.00019 -0.85376 -0.30464 -0.28478 5 C(13) -0.00926 -10.41012 -3.71459 -3.47244 6 C(13) -0.00101 -1.13728 -0.40581 -0.37935 7 H(1) -0.00008 -0.34219 -0.12210 -0.11414 8 H(1) -0.00008 -0.34219 -0.12210 -0.11414 9 C(13) -0.00077 -0.86398 -0.30829 -0.28819 10 H(1) 0.00009 0.39522 0.14102 0.13183 11 H(1) 0.00009 0.39522 0.14102 0.13183 12 C(13) -0.00007 -0.07716 -0.02753 -0.02574 13 H(1) 0.00000 0.00664 0.00237 0.00221 14 H(1) 0.00000 0.00664 0.00237 0.00221 15 H(1) -0.00003 -0.11296 -0.04031 -0.03768 16 C(13) 0.00264 2.97302 1.06085 0.99169 17 H(1) -0.00038 -1.72069 -0.61399 -0.57396 18 H(1) -0.00022 -0.96939 -0.34590 -0.32336 19 H(1) -0.00019 -0.85376 -0.30464 -0.28478 20 O(17) 0.03966 -24.04426 -8.57959 -8.02030 21 O(17) 0.04018 -24.35786 -8.69149 -8.12491 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001190 -0.002599 0.003789 2 Atom 0.005366 -0.004519 -0.000847 3 Atom 0.003843 -0.001397 -0.002446 4 Atom 0.009567 -0.006048 -0.003519 5 Atom 0.005952 0.001382 -0.007334 6 Atom -0.003978 0.007351 -0.003373 7 Atom -0.004860 0.008545 -0.003685 8 Atom -0.004860 0.008545 -0.003685 9 Atom -0.001075 0.001905 -0.000830 10 Atom -0.000022 0.001331 -0.001308 11 Atom -0.000022 0.001331 -0.001308 12 Atom -0.000568 0.001336 -0.000768 13 Atom -0.000751 0.001493 -0.000743 14 Atom -0.000751 0.001493 -0.000743 15 Atom -0.000338 0.000856 -0.000518 16 Atom 0.005366 -0.004519 -0.000847 17 Atom 0.003843 -0.001397 -0.002446 18 Atom -0.001190 -0.002599 0.003789 19 Atom 0.009567 -0.006048 -0.003519 20 Atom -0.794613 -0.860877 1.655491 21 Atom -1.474394 -1.522263 2.996657 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003190 -0.005735 -0.004757 2 Atom -0.001550 -0.015746 0.005207 3 Atom 0.003421 -0.002618 -0.000788 4 Atom 0.001834 -0.010133 -0.001163 5 Atom 0.010709 0.000000 0.000000 6 Atom 0.005251 0.000000 0.000000 7 Atom 0.001344 -0.000352 -0.003814 8 Atom 0.001344 0.000352 0.003814 9 Atom 0.001089 0.000000 0.000000 10 Atom 0.001950 0.000394 0.000610 11 Atom 0.001950 -0.000394 -0.000610 12 Atom 0.000767 0.000000 0.000000 13 Atom 0.000390 -0.000079 -0.000355 14 Atom 0.000390 0.000079 0.000355 15 Atom 0.000541 0.000000 0.000000 16 Atom -0.001550 0.015746 -0.005207 17 Atom 0.003421 0.002618 0.000788 18 Atom 0.003190 0.005735 0.004757 19 Atom 0.001834 0.010133 0.001163 20 Atom 0.033262 0.000000 0.000000 21 Atom 0.000917 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.768 -0.988 -0.923 -0.4019 0.8901 0.2149 1 H(1) Bbb -0.0049 -2.636 -0.941 -0.879 0.7661 0.1983 0.6114 Bcc 0.0101 5.404 1.928 1.803 -0.5016 -0.4103 0.7616 Baa -0.0147 -1.979 -0.706 -0.660 0.5733 -0.3010 0.7620 2 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 0.3356 0.9347 0.1167 Bcc 0.0192 2.573 0.918 0.858 0.7474 -0.1888 -0.6369 Baa -0.0036 -1.933 -0.690 -0.645 0.4754 -0.4668 0.7457 3 H(1) Bbb -0.0027 -1.460 -0.521 -0.487 -0.1692 0.7833 0.5982 Bcc 0.0064 3.393 1.211 1.132 0.8633 0.4106 -0.2934 Baa -0.0090 -4.826 -1.722 -1.610 0.4736 0.0515 0.8792 4 H(1) Bbb -0.0063 -3.340 -1.192 -1.114 -0.1133 0.9936 0.0028 Bcc 0.0153 8.166 2.914 2.724 0.8734 0.1010 -0.4764 Baa -0.0073 -0.984 -0.351 -0.328 0.0000 0.0000 1.0000 5 C(13) Bbb -0.0073 -0.977 -0.349 -0.326 -0.6290 0.7774 0.0000 Bcc 0.0146 1.961 0.700 0.654 0.7774 0.6290 0.0000 Baa -0.0060 -0.810 -0.289 -0.270 0.9310 -0.3651 0.0000 6 C(13) Bbb -0.0034 -0.453 -0.162 -0.151 0.0000 0.0000 1.0000 Bcc 0.0094 1.263 0.451 0.421 0.3651 0.9310 0.0000 Baa -0.0050 -2.666 -0.951 -0.889 0.9854 -0.1290 -0.1110 7 H(1) Bbb -0.0048 -2.546 -0.909 -0.849 0.1416 0.2593 0.9554 Bcc 0.0098 5.212 1.860 1.739 0.0945 0.9571 -0.2738 Baa -0.0050 -2.666 -0.951 -0.889 0.9854 -0.1290 0.1110 8 H(1) Bbb -0.0048 -2.546 -0.909 -0.849 -0.1416 -0.2593 0.9554 Bcc 0.0098 5.212 1.860 1.739 0.0945 0.9571 0.2738 Baa -0.0014 -0.192 -0.068 -0.064 0.9506 -0.3103 0.0000 9 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 0.0000 0.0000 1.0000 Bcc 0.0023 0.303 0.108 0.101 0.3103 0.9506 0.0000 Baa -0.0015 -0.777 -0.277 -0.259 0.3799 -0.4434 0.8119 10 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.7285 -0.3975 -0.5579 Bcc 0.0028 1.518 0.542 0.506 0.5701 0.8034 0.1720 Baa -0.0015 -0.777 -0.277 -0.259 -0.3799 0.4434 0.8119 11 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.7285 -0.3975 0.5579 Bcc 0.0028 1.518 0.542 0.506 0.5701 0.8034 -0.1720 Baa -0.0008 -0.112 -0.040 -0.038 0.9431 -0.3325 0.0000 12 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 0.0000 0.0000 1.0000 Bcc 0.0016 0.216 0.077 0.072 0.3325 0.9431 0.0000 Baa -0.0008 -0.442 -0.158 -0.147 0.8513 -0.0633 0.5208 13 H(1) Bbb -0.0008 -0.420 -0.150 -0.140 -0.4978 0.2159 0.8400 Bcc 0.0016 0.862 0.307 0.287 0.1656 0.9744 -0.1523 Baa -0.0008 -0.442 -0.158 -0.147 0.8513 -0.0633 -0.5208 14 H(1) Bbb -0.0008 -0.420 -0.150 -0.140 0.4978 -0.2159 0.8400 Bcc 0.0016 0.862 0.307 0.287 0.1656 0.9744 0.1523 Baa -0.0005 -0.292 -0.104 -0.097 0.9331 -0.3597 0.0000 15 H(1) Bbb -0.0005 -0.276 -0.099 -0.092 0.0000 0.0000 1.0000 Bcc 0.0011 0.568 0.203 0.189 0.3597 0.9331 0.0000 Baa -0.0147 -1.979 -0.706 -0.660 -0.5733 0.3010 0.7620 16 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 0.3356 0.9347 -0.1167 Bcc 0.0192 2.573 0.918 0.858 0.7474 -0.1888 0.6369 Baa -0.0036 -1.933 -0.690 -0.645 -0.4754 0.4668 0.7457 17 H(1) Bbb -0.0027 -1.460 -0.521 -0.487 -0.1692 0.7833 -0.5982 Bcc 0.0064 3.393 1.211 1.132 0.8633 0.4106 0.2934 Baa -0.0052 -2.768 -0.988 -0.923 -0.4019 0.8901 -0.2149 18 H(1) Bbb -0.0049 -2.636 -0.941 -0.879 0.7661 0.1983 -0.6114 Bcc 0.0101 5.404 1.928 1.803 0.5016 0.4103 0.7616 Baa -0.0090 -4.826 -1.722 -1.610 -0.4736 -0.0515 0.8792 19 H(1) Bbb -0.0063 -3.340 -1.192 -1.114 -0.1133 0.9936 -0.0028 Bcc 0.0153 8.166 2.914 2.724 0.8734 0.1010 0.4764 Baa -0.8747 63.292 22.584 21.112 -0.3836 0.9235 0.0000 20 O(17) Bbb -0.7808 56.498 20.160 18.846 0.9235 0.3836 0.0000 Bcc 1.6555 -119.790 -42.744 -39.958 0.0000 0.0000 1.0000 Baa -1.5223 110.151 39.305 36.742 -0.0191 0.9998 0.0000 21 O(17) Bbb -1.4744 106.685 38.068 35.586 0.9998 0.0191 0.0000 Bcc 2.9967 -216.836 -77.372 -72.329 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1\1\GINC-NODE220\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\24-Jan-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.135235 5595,0.7141966131,2.1497204702\C,-0.6448167516,1.0837793924,1.25997025 33\H,-1.6778586186,0.7398642129,1.2826495161\H,-0.6459161595,2.1718462 112,1.2799756581\C,0.0409818639,0.5872578492,0.\C,0.2823843194,-0.9189 769122,0.\H,0.8868545918,-1.1664136677,0.8765481175\H,0.8868545918,-1. 1664136677,-0.8765481175\C,-0.9787129702,-1.7768133704,0.\H,-1.5877209 59,-1.5424153944,-0.8754236647\H,-1.587720959,-1.5424153944,0.87542366 47\C,-0.6500476366,-3.2644664548,0.\H,-0.066029362,-3.5359871142,0.880 766916\H,-0.066029362,-3.5359871142,-0.880766916\H,-1.5564514654,-3.86 92492969,0.\C,-0.6448167516,1.0837793924,-1.2599702533\H,-1.6778586186 ,0.7398642129,-1.2826495161\H,-0.1352355595,0.7141966131,-2.1497204702 \H,-0.6459161595,2.1718462112,-1.2799756581\O,1.4306273516,1.113664297 6,0.\O,1.4947351738,2.4083323813,0.\\Version=EM64L-G09RevD.01\State=2- A"\HF=-386.8242445\S2=0.75465\S2-1=0.\S2A=0.750014\RMSD=2.944e-09\RMSF =6.255e-05\Dipole=-0.93816,-0.8108638,0.\Quadrupole=-1.1158001,-1.6743 037,2.7901037,-3.2330327,0.,0.\PG=CS [SG(C4H1O2),X(C2H12)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 1 days 4 hours 58 minutes 2.3 seconds. File lengths (MBytes): RWF= 479 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:43:56 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-r04.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.1352355595,0.7141966131,2.1497204702 C,0,-0.6448167516,1.0837793924,1.2599702533 H,0,-1.6778586186,0.7398642129,1.2826495161 H,0,-0.6459161595,2.1718462112,1.2799756581 C,0,0.0409818639,0.5872578492,0. C,0,0.2823843194,-0.9189769122,0. H,0,0.8868545918,-1.1664136677,0.8765481175 H,0,0.8868545918,-1.1664136677,-0.8765481175 C,0,-0.9787129702,-1.7768133704,0. H,0,-1.587720959,-1.5424153944,-0.8754236647 H,0,-1.587720959,-1.5424153944,0.8754236647 C,0,-0.6500476366,-3.2644664548,0. H,0,-0.066029362,-3.5359871142,0.880766916 H,0,-0.066029362,-3.5359871142,-0.880766916 H,0,-1.5564514654,-3.8692492969,0. C,0,-0.6448167516,1.0837793924,-1.2599702533 H,0,-1.6778586186,0.7398642129,-1.2826495161 H,0,-0.1352355595,0.7141966131,-2.1497204702 H,0,-0.6459161595,2.1718462112,-1.2799756581 O,0,1.4306273516,1.1136642976,0. O,0,1.4947351738,2.4083323813,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.518 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5255 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.518 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.486 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5252 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5235 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.089 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.2963 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6279 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9353 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8205 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.325 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.0317 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0442 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.2321 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 112.1996 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 107.855 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 113.2321 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 101.6417 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 107.855 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.1201 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.1201 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.1194 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6173 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.263 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.263 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.9035 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.9035 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 111.7666 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5968 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2653 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2653 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0052 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0052 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2544 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.6486 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8857 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8857 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.0317 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.8205 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.0442 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.6279 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.325 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.9353 calculate D2E/DX2 analytically ! ! A37 A(5,20,21) 113.5818 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 50.2678 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) 179.9707 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -61.3852 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -69.8904 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 59.8125 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 178.4566 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 170.8182 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -59.4789 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 59.1652 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -57.8775 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -172.9451 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 64.5887 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 172.9451 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 57.8775 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) -64.5887 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 57.5338 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) -57.5338 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -59.8125 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) -179.9707 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 59.4789 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 69.8904 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -50.2678 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -170.8182 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) -178.4566 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 61.3852 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -59.1652 calculate D2E/DX2 analytically ! ! D28 D(2,5,20,21) -60.6931 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 180.0 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 60.6931 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 58.5057 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -58.5057 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -179.643 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 63.3455 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -58.1488 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -63.3455 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 179.643 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 58.1488 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 59.845 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -59.845 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) 180.0 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -178.2928 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 62.0172 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) -58.1378 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -62.0172 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 178.2928 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) 58.1378 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 -0.135236 0.714197 2.149720 2 6 0 -0.644817 1.083779 1.259970 3 1 0 -1.677859 0.739864 1.282650 4 1 0 -0.645916 2.171846 1.279976 5 6 0 0.040982 0.587258 0.000000 6 6 0 0.282384 -0.918977 0.000000 7 1 0 0.886855 -1.166414 0.876548 8 1 0 0.886855 -1.166414 -0.876548 9 6 0 -0.978713 -1.776813 0.000000 10 1 0 -1.587721 -1.542415 -0.875424 11 1 0 -1.587721 -1.542415 0.875424 12 6 0 -0.650048 -3.264466 0.000000 13 1 0 -0.066029 -3.535987 0.880767 14 1 0 -0.066029 -3.535987 -0.880767 15 1 0 -1.556451 -3.869249 0.000000 16 6 0 -0.644817 1.083779 -1.259970 17 1 0 -1.677859 0.739864 -1.282650 18 1 0 -0.135236 0.714197 -2.149720 19 1 0 -0.645916 2.171846 -1.279976 20 8 0 1.430627 1.113664 0.000000 21 8 0 1.494735 2.408332 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089917 0.000000 3 H 1.769790 1.089021 0.000000 4 H 1.772567 1.088251 1.765074 0.000000 5 C 2.160663 1.518018 2.150091 2.149671 0.000000 6 C 2.731842 2.541311 2.870452 3.471782 1.525457 7 H 2.490448 2.748890 3.221268 3.695419 2.135229 8 H 3.706705 3.460361 3.856654 4.259573 2.135229 9 C 3.396746 3.143565 2.909924 4.164253 2.574609 10 H 4.043947 3.513670 3.142325 4.396417 2.820381 11 H 2.970832 2.816708 2.320077 3.853102 2.820381 12 C 4.551493 4.527118 4.328539 5.584966 3.913221 13 H 4.436113 4.671299 4.587200 5.751087 4.217624 14 H 5.220412 5.124451 5.055815 6.130615 4.217624 15 H 5.258244 5.191445 4.785797 6.241975 4.734158 16 C 3.467312 2.519941 2.765930 2.763189 1.518018 17 H 3.763178 2.765930 2.565299 3.111676 2.150091 18 H 4.299441 3.467312 3.763178 3.761430 2.160663 19 H 3.761430 2.763189 3.111676 2.559951 2.149671 20 O 2.689386 2.428145 3.383430 2.658970 1.486008 21 O 3.185624 2.814187 3.807142 2.505325 2.330174 6 7 8 9 10 6 C 0.000000 7 H 1.093136 0.000000 8 H 1.093136 1.753096 0.000000 9 C 1.525205 2.149713 2.149713 0.000000 10 H 2.156927 3.055210 2.502979 1.091879 0.000000 11 H 2.156927 2.502979 3.055210 1.091879 1.750847 12 C 2.524035 2.744491 2.744491 1.523526 2.147337 13 H 2.783143 2.553994 3.100165 2.168740 3.061712 14 H 2.783143 3.100165 2.553994 2.168740 2.507968 15 H 3.476410 3.747453 3.747453 2.170730 2.486262 16 C 2.541311 3.460361 2.748890 3.143565 2.816708 17 H 2.870452 3.856654 3.221268 2.909924 2.320077 18 H 2.731842 3.706705 2.490448 3.396746 2.970832 19 H 3.471782 4.259573 3.695419 4.164253 3.853102 20 O 2.334543 2.502555 2.502555 3.762949 4.114797 21 O 3.541297 3.730505 3.730505 4.861419 5.086876 11 12 13 14 15 11 H 0.000000 12 C 2.147337 0.000000 13 H 2.507968 1.091124 0.000000 14 H 3.061712 1.091124 1.761534 0.000000 15 H 2.486262 1.089647 1.763001 1.763001 0.000000 16 C 3.513670 4.527118 5.124451 4.671299 5.191445 17 H 3.142325 4.328539 5.055815 4.587200 4.785797 18 H 4.043947 4.551493 5.220412 4.436113 5.258244 19 H 4.396417 5.584966 6.130615 5.751087 6.241975 20 O 4.114797 4.847395 4.963365 4.963365 5.809653 21 O 5.086876 6.064713 6.208597 6.208597 6.979812 16 17 18 19 20 16 C 0.000000 17 H 1.089021 0.000000 18 H 1.089917 1.769790 0.000000 19 H 1.088251 1.765074 1.772567 0.000000 20 O 2.428145 3.383430 2.689386 2.658970 0.000000 21 O 2.814187 3.807142 3.185624 2.505325 1.296254 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group CS[SG(C4HO2),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214734 0.696517 2.149720 2 6 0 -0.763727 1.004529 1.259970 3 1 0 -1.749931 0.543167 1.282650 4 1 0 -0.890965 2.085131 1.279976 5 6 0 -0.024988 0.590864 0.000000 6 6 0 0.389413 -0.877227 0.000000 7 1 0 1.018493 -1.052915 0.876548 8 1 0 1.018493 -1.052915 -0.876548 9 6 0 -0.763727 -1.875484 0.000000 10 1 0 -1.395803 -1.713273 -0.875424 11 1 0 -1.395803 -1.713273 0.875424 12 6 0 -0.264806 -3.315002 0.000000 13 1 0 0.346753 -3.516983 0.880767 14 1 0 0.346753 -3.516983 -0.880767 15 1 0 -1.094982 -4.020791 0.000000 16 6 0 -0.763727 1.004529 -1.259970 17 1 0 -1.749931 0.543167 -1.282650 18 1 0 -0.214734 0.696517 -2.149720 19 1 0 -0.890965 2.085131 -1.279976 20 8 0 1.294257 1.274830 0.000000 21 8 0 1.207834 2.568201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9307695 1.0536535 1.0296367 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 445 symmetry adapted cartesian basis functions of A' symmetry. There are 320 symmetry adapted cartesian basis functions of A" symmetry. There are 380 symmetry adapted basis functions of A' symmetry. There are 287 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 409.5056963638 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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 = 409.4919210548 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.49D-06 NBF= 380 287 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 380 287 Initial guess from the checkpoint file: "2-mp-avtz-r04.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 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') 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) = -386.824244455 A.U. after 1 cycles NFock= 1 Conv=0.55D-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 0.12675519D+03 **** Warning!!: The largest beta MO coefficient is 0.12647908D+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 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 9.16D-14 2.22D-09 XBig12= 6.84D+01 1.48D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.16D-14 2.22D-09 XBig12= 9.96D+00 3.78D-01. 45 vectors produced by pass 2 Test12= 9.16D-14 2.22D-09 XBig12= 9.38D-01 1.55D-01. 45 vectors produced by pass 3 Test12= 9.16D-14 2.22D-09 XBig12= 3.23D-02 1.94D-02. 45 vectors produced by pass 4 Test12= 9.16D-14 2.22D-09 XBig12= 5.24D-04 2.27D-03. 45 vectors produced by pass 5 Test12= 9.16D-14 2.22D-09 XBig12= 5.78D-06 2.93D-04. 45 vectors produced by pass 6 Test12= 9.16D-14 2.22D-09 XBig12= 6.58D-08 2.99D-05. 34 vectors produced by pass 7 Test12= 9.16D-14 2.22D-09 XBig12= 6.82D-10 2.05D-06. 6 vectors produced by pass 8 Test12= 9.16D-14 2.22D-09 XBig12= 6.63D-12 1.70D-07. 3 vectors produced by pass 9 Test12= 9.16D-14 2.22D-09 XBig12= 7.62D-14 2.05D-08. 1 vectors produced by pass 10 Test12= 9.16D-14 2.22D-09 XBig12= 1.48D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 359 with 45 vectors. Isotropic polarizability for W= 0.000000 84.45 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 -- -19.36321 -19.31403 -10.36042 -10.29316 -10.29202 Alpha occ. eigenvalues -- -10.28382 -10.28381 -10.28027 -1.29989 -0.99168 Alpha occ. eigenvalues -- -0.90359 -0.86627 -0.80526 -0.79144 -0.70772 Alpha occ. eigenvalues -- -0.66013 -0.59845 -0.59750 -0.58459 -0.56860 Alpha occ. eigenvalues -- -0.53029 -0.51432 -0.50662 -0.48892 -0.47931 Alpha occ. eigenvalues -- -0.46824 -0.46113 -0.44153 -0.43172 -0.41722 Alpha occ. eigenvalues -- -0.41568 -0.35765 -0.35637 Alpha virt. eigenvalues -- 0.02776 0.03529 0.03707 0.04114 0.05250 Alpha virt. eigenvalues -- 0.05385 0.05749 0.05851 0.06649 0.07633 Alpha virt. eigenvalues -- 0.08016 0.08157 0.09550 0.09872 0.10838 Alpha virt. eigenvalues -- 0.11178 0.11564 0.11851 0.12083 0.12630 Alpha virt. eigenvalues -- 0.13578 0.13700 0.14018 0.14151 0.14610 Alpha virt. eigenvalues -- 0.14959 0.15036 0.15872 0.16108 0.17367 Alpha virt. eigenvalues -- 0.17653 0.17997 0.18693 0.18760 0.19552 Alpha virt. eigenvalues -- 0.20222 0.20473 0.21153 0.21232 0.22206 Alpha virt. eigenvalues -- 0.22425 0.22724 0.24005 0.24841 0.24851 Alpha virt. eigenvalues -- 0.25310 0.25439 0.25902 0.26328 0.28105 Alpha virt. eigenvalues -- 0.28391 0.28641 0.29136 0.29159 0.29908 Alpha virt. eigenvalues -- 0.30748 0.30760 0.31103 0.31756 0.32143 Alpha virt. eigenvalues -- 0.32516 0.33226 0.34495 0.34671 0.34872 Alpha virt. eigenvalues -- 0.35107 0.35128 0.35693 0.36907 0.37386 Alpha virt. eigenvalues -- 0.37718 0.37823 0.37894 0.38588 0.39116 Alpha virt. eigenvalues -- 0.39154 0.39269 0.40096 0.40685 0.40901 Alpha virt. eigenvalues -- 0.41679 0.42212 0.42338 0.42559 0.43196 Alpha virt. eigenvalues -- 0.43672 0.43895 0.44386 0.44742 0.44916 Alpha virt. eigenvalues -- 0.45483 0.46126 0.46974 0.47712 0.47946 Alpha virt. eigenvalues -- 0.48161 0.48604 0.48859 0.49250 0.50197 Alpha virt. eigenvalues -- 0.51482 0.51517 0.52463 0.52914 0.53448 Alpha virt. eigenvalues -- 0.54147 0.54256 0.54342 0.54369 0.54996 Alpha virt. eigenvalues -- 0.56334 0.57572 0.58418 0.58791 0.59205 Alpha virt. eigenvalues -- 0.60079 0.60148 0.60334 0.60369 0.60664 Alpha virt. eigenvalues -- 0.62591 0.63439 0.63499 0.64209 0.65064 Alpha virt. eigenvalues -- 0.65353 0.66346 0.67045 0.67308 0.68900 Alpha virt. eigenvalues -- 0.69044 0.69642 0.69720 0.70830 0.72207 Alpha virt. eigenvalues -- 0.72800 0.73500 0.73780 0.74534 0.75012 Alpha virt. eigenvalues -- 0.75799 0.77125 0.77726 0.77964 0.78682 Alpha virt. eigenvalues -- 0.79320 0.79362 0.79982 0.80479 0.81380 Alpha virt. eigenvalues -- 0.82095 0.82237 0.83031 0.83290 0.84685 Alpha virt. eigenvalues -- 0.84799 0.85736 0.86555 0.87096 0.87216 Alpha virt. eigenvalues -- 0.87267 0.88725 0.88785 0.89079 0.89876 Alpha virt. eigenvalues -- 0.90269 0.90900 0.91043 0.91774 0.92802 Alpha virt. eigenvalues -- 0.93264 0.94040 0.94285 0.94766 0.95481 Alpha virt. eigenvalues -- 0.96122 0.96881 0.97830 0.98451 0.98508 Alpha virt. eigenvalues -- 0.99103 1.01054 1.01218 1.01692 1.02255 Alpha virt. eigenvalues -- 1.02686 1.03219 1.04586 1.05319 1.06946 Alpha virt. eigenvalues -- 1.07266 1.07667 1.07819 1.08348 1.08856 Alpha virt. eigenvalues -- 1.09630 1.10207 1.11100 1.12107 1.12494 Alpha virt. eigenvalues -- 1.12975 1.13353 1.13662 1.15101 1.15551 Alpha virt. eigenvalues -- 1.17050 1.17725 1.17850 1.18564 1.19204 Alpha virt. eigenvalues -- 1.19946 1.20397 1.20792 1.21403 1.22187 Alpha virt. eigenvalues -- 1.22407 1.24147 1.25665 1.26570 1.27007 Alpha virt. eigenvalues -- 1.27251 1.28176 1.28686 1.29985 1.30733 Alpha virt. eigenvalues -- 1.32135 1.32464 1.33133 1.34239 1.35432 Alpha virt. eigenvalues -- 1.35505 1.36050 1.36574 1.38297 1.38980 Alpha virt. eigenvalues -- 1.39936 1.41253 1.41353 1.42566 1.43014 Alpha virt. eigenvalues -- 1.44025 1.44639 1.44924 1.45626 1.46206 Alpha virt. eigenvalues -- 1.46782 1.47852 1.50254 1.50256 1.51217 Alpha virt. eigenvalues -- 1.51797 1.52334 1.53356 1.53426 1.53903 Alpha virt. eigenvalues -- 1.55536 1.57046 1.57194 1.58019 1.59159 Alpha virt. eigenvalues -- 1.59417 1.59783 1.60437 1.60537 1.61020 Alpha virt. eigenvalues -- 1.61571 1.62074 1.62646 1.63342 1.63724 Alpha virt. eigenvalues -- 1.63740 1.64942 1.65502 1.65970 1.66661 Alpha virt. eigenvalues -- 1.67855 1.68339 1.68907 1.69163 1.70562 Alpha virt. eigenvalues -- 1.71041 1.72024 1.72403 1.73525 1.73860 Alpha virt. eigenvalues -- 1.75630 1.76225 1.76686 1.77339 1.78447 Alpha virt. eigenvalues -- 1.78743 1.80271 1.80701 1.82665 1.82933 Alpha virt. eigenvalues -- 1.83506 1.84098 1.85030 1.85041 1.85721 Alpha virt. eigenvalues -- 1.87437 1.88063 1.88901 1.89900 1.90057 Alpha virt. eigenvalues -- 1.91366 1.92557 1.92664 1.94644 1.96223 Alpha virt. eigenvalues -- 1.96446 1.97116 1.98684 1.98899 2.01602 Alpha virt. eigenvalues -- 2.03085 2.03269 2.03449 2.04362 2.05539 Alpha virt. eigenvalues -- 2.05745 2.07212 2.08342 2.08455 2.10733 Alpha virt. eigenvalues -- 2.11724 2.12085 2.12813 2.12993 2.13864 Alpha virt. eigenvalues -- 2.15828 2.15931 2.18320 2.18533 2.18828 Alpha virt. eigenvalues -- 2.20273 2.21808 2.21920 2.21981 2.22754 Alpha virt. eigenvalues -- 2.25334 2.25745 2.27204 2.28906 2.29392 Alpha virt. eigenvalues -- 2.29744 2.31112 2.31275 2.33022 2.35016 Alpha virt. eigenvalues -- 2.36015 2.36677 2.37501 2.38178 2.41229 Alpha virt. eigenvalues -- 2.41436 2.43633 2.45280 2.47099 2.48603 Alpha virt. eigenvalues -- 2.49417 2.50825 2.52583 2.53818 2.54913 Alpha virt. eigenvalues -- 2.57840 2.59263 2.59302 2.61145 2.64927 Alpha virt. eigenvalues -- 2.67050 2.69032 2.71908 2.72860 2.76670 Alpha virt. eigenvalues -- 2.79725 2.79842 2.83016 2.85803 2.95049 Alpha virt. eigenvalues -- 2.95911 2.98467 3.02015 3.05881 3.05994 Alpha virt. eigenvalues -- 3.09802 3.11625 3.12277 3.17766 3.21752 Alpha virt. eigenvalues -- 3.22351 3.23254 3.24774 3.25929 3.29264 Alpha virt. eigenvalues -- 3.29300 3.30709 3.33348 3.34477 3.34866 Alpha virt. eigenvalues -- 3.36567 3.37079 3.38383 3.39255 3.39328 Alpha virt. eigenvalues -- 3.41855 3.44154 3.44379 3.45811 3.47625 Alpha virt. eigenvalues -- 3.49300 3.49962 3.50922 3.51494 3.51671 Alpha virt. eigenvalues -- 3.51716 3.53359 3.54876 3.58303 3.58708 Alpha virt. eigenvalues -- 3.59244 3.59260 3.59996 3.61400 3.62273 Alpha virt. eigenvalues -- 3.64098 3.64481 3.65402 3.66045 3.66458 Alpha virt. eigenvalues -- 3.67751 3.68871 3.70396 3.71513 3.71929 Alpha virt. eigenvalues -- 3.73834 3.74063 3.75286 3.76072 3.77036 Alpha virt. eigenvalues -- 3.77960 3.78495 3.81369 3.82083 3.83237 Alpha virt. eigenvalues -- 3.84014 3.85646 3.86586 3.87801 3.88310 Alpha virt. eigenvalues -- 3.88674 3.90090 3.92172 3.94368 3.95053 Alpha virt. eigenvalues -- 3.96903 3.97395 3.98393 3.98836 4.01822 Alpha virt. eigenvalues -- 4.02112 4.02687 4.03756 4.06026 4.06204 Alpha virt. eigenvalues -- 4.06855 4.07994 4.08596 4.10006 4.10888 Alpha virt. eigenvalues -- 4.12292 4.13632 4.14130 4.16396 4.18583 Alpha virt. eigenvalues -- 4.18858 4.21476 4.23600 4.25100 4.26711 Alpha virt. eigenvalues -- 4.27315 4.27328 4.29907 4.32143 4.34350 Alpha virt. eigenvalues -- 4.37332 4.39046 4.40397 4.40979 4.43031 Alpha virt. eigenvalues -- 4.44194 4.44475 4.47495 4.50422 4.51351 Alpha virt. eigenvalues -- 4.52520 4.53299 4.54786 4.56619 4.56874 Alpha virt. eigenvalues -- 4.57619 4.59201 4.61433 4.61669 4.63724 Alpha virt. eigenvalues -- 4.63786 4.66176 4.66461 4.68615 4.68733 Alpha virt. eigenvalues -- 4.69036 4.71736 4.71752 4.73898 4.74693 Alpha virt. eigenvalues -- 4.76683 4.78202 4.79701 4.82292 4.83806 Alpha virt. eigenvalues -- 4.85237 4.85809 4.87445 4.90485 4.91149 Alpha virt. eigenvalues -- 4.92047 4.93413 4.94998 4.97367 4.98893 Alpha virt. eigenvalues -- 5.00220 5.03112 5.03193 5.04750 5.06879 Alpha virt. eigenvalues -- 5.06906 5.07360 5.10120 5.11721 5.15007 Alpha virt. eigenvalues -- 5.15928 5.16742 5.17987 5.18005 5.21481 Alpha virt. eigenvalues -- 5.22193 5.22789 5.24344 5.25598 5.26318 Alpha virt. eigenvalues -- 5.28870 5.32575 5.33417 5.33946 5.34416 Alpha virt. eigenvalues -- 5.34960 5.35619 5.40417 5.41328 5.43580 Alpha virt. eigenvalues -- 5.44346 5.48256 5.49126 5.51578 5.52603 Alpha virt. eigenvalues -- 5.52924 5.56505 5.57565 5.59401 5.59904 Alpha virt. eigenvalues -- 5.64147 5.68062 5.71368 5.73767 5.76028 Alpha virt. eigenvalues -- 5.78123 5.83387 5.83488 5.88018 5.90207 Alpha virt. eigenvalues -- 5.92946 5.93183 5.93949 5.97457 5.97816 Alpha virt. eigenvalues -- 6.00813 6.01936 6.03705 6.04154 6.07478 Alpha virt. eigenvalues -- 6.07951 6.12660 6.13151 6.25649 6.26570 Alpha virt. eigenvalues -- 6.29239 6.30387 6.38702 6.43957 6.49933 Alpha virt. eigenvalues -- 6.50796 6.51115 6.57741 6.60025 6.61625 Alpha virt. eigenvalues -- 6.65382 6.65640 6.65947 6.67764 6.70032 Alpha virt. eigenvalues -- 6.76146 6.79153 6.81555 6.86305 6.94143 Alpha virt. eigenvalues -- 6.99004 7.06023 7.20336 7.22408 7.28485 Alpha virt. eigenvalues -- 7.35719 7.42132 7.53630 7.85821 8.01624 Alpha virt. eigenvalues -- 8.40730 13.69796 15.53444 17.35639 17.55496 Alpha virt. eigenvalues -- 17.71347 17.86813 18.30280 19.74486 Beta occ. eigenvalues -- -19.35410 -19.29732 -10.36076 -10.29318 -10.29202 Beta occ. eigenvalues -- -10.28364 -10.28362 -10.28027 -1.27109 -0.97219 Beta occ. eigenvalues -- -0.89325 -0.85481 -0.80407 -0.79012 -0.70380 Beta occ. eigenvalues -- -0.65350 -0.59394 -0.57545 -0.57400 -0.54415 Beta occ. eigenvalues -- -0.52451 -0.50600 -0.49735 -0.48474 -0.46802 Beta occ. eigenvalues -- -0.46486 -0.45888 -0.43175 -0.43109 -0.41467 Beta occ. eigenvalues -- -0.41365 -0.33884 Beta virt. eigenvalues -- -0.02286 0.02779 0.03540 0.03722 0.04130 Beta virt. eigenvalues -- 0.05291 0.05406 0.05766 0.05865 0.06637 Beta virt. eigenvalues -- 0.07688 0.08030 0.08208 0.09596 0.09917 Beta virt. eigenvalues -- 0.10846 0.11182 0.11584 0.11875 0.12088 Beta virt. eigenvalues -- 0.12671 0.13617 0.13844 0.14118 0.14183 Beta virt. eigenvalues -- 0.14598 0.14992 0.15054 0.15869 0.16167 Beta virt. eigenvalues -- 0.17391 0.17766 0.18037 0.18834 0.18875 Beta virt. eigenvalues -- 0.19569 0.20508 0.20530 0.21177 0.21267 Beta virt. eigenvalues -- 0.22308 0.22443 0.22839 0.24321 0.24863 Beta virt. eigenvalues -- 0.25123 0.25368 0.25715 0.26119 0.26445 Beta virt. eigenvalues -- 0.28128 0.28533 0.28807 0.29214 0.29293 Beta virt. eigenvalues -- 0.29883 0.30866 0.30934 0.31136 0.32050 Beta virt. eigenvalues -- 0.32185 0.32547 0.33245 0.34576 0.34720 Beta virt. eigenvalues -- 0.34878 0.35136 0.35283 0.35720 0.36932 Beta virt. eigenvalues -- 0.37424 0.37707 0.37848 0.37917 0.38602 Beta virt. eigenvalues -- 0.39150 0.39175 0.39335 0.40138 0.40675 Beta virt. eigenvalues -- 0.40902 0.41679 0.42222 0.42371 0.42598 Beta virt. eigenvalues -- 0.43227 0.43675 0.43909 0.44407 0.44825 Beta virt. eigenvalues -- 0.44942 0.45555 0.46168 0.47000 0.47757 Beta virt. eigenvalues -- 0.47948 0.48176 0.48607 0.48943 0.49281 Beta virt. eigenvalues -- 0.50211 0.51500 0.51541 0.52476 0.52923 Beta virt. eigenvalues -- 0.53499 0.54160 0.54287 0.54346 0.54386 Beta virt. eigenvalues -- 0.55027 0.56338 0.57610 0.58424 0.58903 Beta virt. eigenvalues -- 0.59219 0.60081 0.60203 0.60348 0.60367 Beta virt. eigenvalues -- 0.60674 0.62642 0.63451 0.63508 0.64301 Beta virt. eigenvalues -- 0.65109 0.65518 0.66394 0.67113 0.67317 Beta virt. eigenvalues -- 0.69070 0.69073 0.69669 0.69945 0.70924 Beta virt. eigenvalues -- 0.72228 0.72949 0.73677 0.73804 0.74576 Beta virt. eigenvalues -- 0.75034 0.75872 0.77142 0.77745 0.78073 Beta virt. eigenvalues -- 0.78726 0.79367 0.79698 0.79992 0.80734 Beta virt. eigenvalues -- 0.81462 0.82287 0.82302 0.83046 0.83380 Beta virt. eigenvalues -- 0.84699 0.84899 0.85757 0.86645 0.87184 Beta virt. eigenvalues -- 0.87246 0.87405 0.88723 0.88793 0.89071 Beta virt. eigenvalues -- 0.89958 0.90273 0.91007 0.91120 0.91838 Beta virt. eigenvalues -- 0.92951 0.93284 0.94096 0.94362 0.94862 Beta virt. eigenvalues -- 0.95577 0.96229 0.96911 0.97825 0.98472 Beta virt. eigenvalues -- 0.98565 0.99125 1.01222 1.01298 1.01843 Beta virt. eigenvalues -- 1.02469 1.02778 1.03237 1.04607 1.05385 Beta virt. eigenvalues -- 1.06956 1.07318 1.07736 1.07947 1.08462 Beta virt. eigenvalues -- 1.08865 1.09690 1.10226 1.11107 1.12145 Beta virt. eigenvalues -- 1.12811 1.13002 1.13377 1.13707 1.15215 Beta virt. eigenvalues -- 1.15594 1.17070 1.17735 1.17859 1.18619 Beta virt. eigenvalues -- 1.19212 1.19958 1.20487 1.20849 1.21421 Beta virt. eigenvalues -- 1.22221 1.22439 1.24184 1.25741 1.26575 Beta virt. eigenvalues -- 1.27074 1.27293 1.28198 1.28701 1.30016 Beta virt. eigenvalues -- 1.30724 1.32143 1.32513 1.33171 1.34436 Beta virt. eigenvalues -- 1.35439 1.35656 1.36092 1.36593 1.38368 Beta virt. eigenvalues -- 1.38996 1.39962 1.41274 1.41655 1.42556 Beta virt. eigenvalues -- 1.43067 1.44324 1.44939 1.44964 1.45662 Beta virt. eigenvalues -- 1.46231 1.46819 1.47883 1.50267 1.50353 Beta virt. eigenvalues -- 1.51481 1.51829 1.52394 1.53425 1.53522 Beta virt. eigenvalues -- 1.53944 1.55569 1.57092 1.57234 1.58053 Beta virt. eigenvalues -- 1.59419 1.59436 1.60010 1.60492 1.60570 Beta virt. eigenvalues -- 1.61104 1.61691 1.62164 1.62697 1.63395 Beta virt. eigenvalues -- 1.63772 1.63815 1.64974 1.65663 1.66134 Beta virt. eigenvalues -- 1.66719 1.67920 1.68529 1.68964 1.69414 Beta virt. eigenvalues -- 1.70583 1.71096 1.72061 1.72451 1.73559 Beta virt. eigenvalues -- 1.74026 1.75724 1.76297 1.76772 1.77370 Beta virt. eigenvalues -- 1.78502 1.78765 1.80365 1.80773 1.82704 Beta virt. eigenvalues -- 1.83109 1.83533 1.84114 1.85072 1.85088 Beta virt. eigenvalues -- 1.85822 1.87676 1.88129 1.88933 1.89971 Beta virt. eigenvalues -- 1.90235 1.91456 1.92642 1.92765 1.94682 Beta virt. eigenvalues -- 1.96328 1.96670 1.97288 1.98949 1.99088 Beta virt. eigenvalues -- 2.01667 2.03120 2.03324 2.03568 2.04551 Beta virt. eigenvalues -- 2.05575 2.05937 2.07262 2.08490 2.08610 Beta virt. eigenvalues -- 2.10860 2.11870 2.12734 2.12914 2.13774 Beta virt. eigenvalues -- 2.13994 2.16000 2.16136 2.18592 2.18712 Beta virt. eigenvalues -- 2.19769 2.21104 2.21998 2.22162 2.22363 Beta virt. eigenvalues -- 2.23061 2.25790 2.25905 2.27761 2.29015 Beta virt. eigenvalues -- 2.29737 2.29970 2.31286 2.31593 2.33481 Beta virt. eigenvalues -- 2.35175 2.36247 2.36802 2.38055 2.38360 Beta virt. eigenvalues -- 2.41511 2.41689 2.43761 2.45434 2.47227 Beta virt. eigenvalues -- 2.48741 2.49788 2.51103 2.52755 2.54229 Beta virt. eigenvalues -- 2.55111 2.58066 2.59592 2.59666 2.61850 Beta virt. eigenvalues -- 2.65075 2.67447 2.69423 2.72238 2.73303 Beta virt. eigenvalues -- 2.76746 2.80182 2.80246 2.83359 2.85972 Beta virt. eigenvalues -- 2.95373 2.96381 2.99038 3.02229 3.06004 Beta virt. eigenvalues -- 3.06336 3.10025 3.11747 3.12743 3.17933 Beta virt. eigenvalues -- 3.21881 3.22955 3.23383 3.24828 3.26019 Beta virt. eigenvalues -- 3.29440 3.29803 3.30814 3.33405 3.34650 Beta virt. eigenvalues -- 3.35049 3.36798 3.37252 3.38551 3.39401 Beta virt. eigenvalues -- 3.39661 3.42144 3.44259 3.44509 3.45898 Beta virt. eigenvalues -- 3.47800 3.49454 3.50001 3.51003 3.51584 Beta virt. eigenvalues -- 3.51690 3.51773 3.53417 3.54928 3.58358 Beta virt. eigenvalues -- 3.58788 3.59286 3.59335 3.60041 3.61436 Beta virt. eigenvalues -- 3.62402 3.64133 3.64545 3.65548 3.66067 Beta virt. eigenvalues -- 3.66526 3.67791 3.68892 3.70439 3.71570 Beta virt. eigenvalues -- 3.71952 3.73860 3.74127 3.75348 3.76179 Beta virt. eigenvalues -- 3.77236 3.78001 3.78577 3.81405 3.82148 Beta virt. eigenvalues -- 3.83273 3.84108 3.85690 3.86620 3.87823 Beta virt. eigenvalues -- 3.88381 3.88706 3.90139 3.92203 3.94421 Beta virt. eigenvalues -- 3.95104 3.96956 3.97498 3.98410 3.98958 Beta virt. eigenvalues -- 4.01908 4.02163 4.02723 4.03854 4.06063 Beta virt. eigenvalues -- 4.06246 4.06973 4.08082 4.08677 4.10060 Beta virt. eigenvalues -- 4.10981 4.12349 4.13716 4.14165 4.16555 Beta virt. eigenvalues -- 4.18618 4.18949 4.21544 4.23936 4.25199 Beta virt. eigenvalues -- 4.26748 4.27332 4.27349 4.29971 4.32150 Beta virt. eigenvalues -- 4.34427 4.37707 4.39151 4.40431 4.41601 Beta virt. eigenvalues -- 4.43159 4.44284 4.45099 4.47520 4.50681 Beta virt. eigenvalues -- 4.51365 4.52560 4.53364 4.54890 4.56932 Beta virt. eigenvalues -- 4.57144 4.57706 4.59280 4.61439 4.61783 Beta virt. eigenvalues -- 4.63937 4.63988 4.66215 4.66585 4.68835 Beta virt. eigenvalues -- 4.69145 4.70689 4.71817 4.72337 4.73959 Beta virt. eigenvalues -- 4.75079 4.76701 4.78937 4.79893 4.82441 Beta virt. eigenvalues -- 4.83908 4.85349 4.86188 4.87475 4.90629 Beta virt. eigenvalues -- 4.91470 4.92113 4.93553 4.95685 4.97765 Beta virt. eigenvalues -- 4.98964 5.00255 5.03142 5.03349 5.04825 Beta virt. eigenvalues -- 5.06947 5.07077 5.07424 5.10201 5.11843 Beta virt. eigenvalues -- 5.15084 5.16068 5.16803 5.18084 5.18094 Beta virt. eigenvalues -- 5.21512 5.22227 5.22812 5.24406 5.25921 Beta virt. eigenvalues -- 5.26357 5.28936 5.32637 5.33427 5.34003 Beta virt. eigenvalues -- 5.34488 5.34980 5.35644 5.40416 5.41355 Beta virt. eigenvalues -- 5.43593 5.44361 5.48274 5.49143 5.51646 Beta virt. eigenvalues -- 5.52651 5.53081 5.56527 5.57582 5.59472 Beta virt. eigenvalues -- 5.59963 5.64203 5.68167 5.71405 5.73941 Beta virt. eigenvalues -- 5.76818 5.78208 5.83546 5.83576 5.88061 Beta virt. eigenvalues -- 5.90252 5.92975 5.93287 5.94155 5.97575 Beta virt. eigenvalues -- 5.98144 6.01679 6.02139 6.04249 6.05289 Beta virt. eigenvalues -- 6.07785 6.08299 6.13571 6.13752 6.27111 Beta virt. eigenvalues -- 6.27505 6.32262 6.34058 6.39690 6.44718 Beta virt. eigenvalues -- 6.49975 6.52064 6.53835 6.57766 6.60205 Beta virt. eigenvalues -- 6.62854 6.66736 6.66873 6.67625 6.68411 Beta virt. eigenvalues -- 6.70486 6.77629 6.79788 6.87222 6.90859 Beta virt. eigenvalues -- 6.95704 7.03771 7.08226 7.22094 7.26250 Beta virt. eigenvalues -- 7.29617 7.38682 7.43596 7.56826 7.86950 Beta virt. eigenvalues -- 8.02870 8.41750 13.72622 15.54844 17.35646 Beta virt. eigenvalues -- 17.55483 17.71354 17.86846 18.30287 19.74515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.425392 0.544931 -0.030003 0.011610 -0.171093 -0.051262 2 C 0.544931 6.885064 0.269262 0.528106 -0.718831 -0.119043 3 H -0.030003 0.269262 0.398582 -0.024888 0.115947 -0.000807 4 H 0.011610 0.528106 -0.024888 0.400098 -0.134153 0.013481 5 C -0.171093 -0.718831 0.115947 -0.134153 7.155992 -0.363111 6 C -0.051262 -0.119043 -0.000807 0.013481 -0.363111 6.133455 7 H -0.036952 -0.116649 0.006790 -0.008011 -0.104577 0.454540 8 H 0.005315 0.057043 0.006155 0.004240 -0.104577 0.454540 9 C -0.001690 -0.031162 -0.005946 0.004234 0.100085 0.018472 10 H 0.000102 0.003893 -0.003070 0.001671 -0.011046 0.004579 11 H -0.000037 -0.002042 -0.011657 0.002150 -0.011046 0.004579 12 C 0.001254 0.006589 0.000040 -0.000013 -0.066052 0.027447 13 H 0.000705 0.001599 -0.000085 -0.000151 -0.003056 -0.016115 14 H 0.000643 0.003785 -0.000027 0.000029 -0.003056 -0.016115 15 H -0.000212 -0.000199 -0.000042 0.000035 -0.000027 0.002527 16 C 0.012496 -0.036985 -0.019614 -0.055185 -0.718831 -0.119043 17 H -0.002233 -0.019614 0.003916 -0.002636 0.115947 -0.000807 18 H 0.002949 0.012496 -0.002233 -0.003899 -0.171093 -0.051262 19 H -0.003899 -0.055185 -0.002636 -0.008421 -0.134153 0.013481 20 O 0.036324 0.117655 -0.008091 0.008612 -0.395504 -0.069050 21 O 0.008092 0.066694 0.000049 -0.000626 -0.226914 -0.003410 7 8 9 10 11 12 1 H -0.036952 0.005315 -0.001690 0.000102 -0.000037 0.001254 2 C -0.116649 0.057043 -0.031162 0.003893 -0.002042 0.006589 3 H 0.006790 0.006155 -0.005946 -0.003070 -0.011657 0.000040 4 H -0.008011 0.004240 0.004234 0.001671 0.002150 -0.000013 5 C -0.104577 -0.104577 0.100085 -0.011046 -0.011046 -0.066052 6 C 0.454540 0.454540 0.018472 0.004579 0.004579 0.027447 7 H 0.574724 -0.085212 -0.024731 -0.001844 -0.000410 -0.001224 8 H -0.085212 0.574724 -0.024731 -0.000410 -0.001844 -0.001224 9 C -0.024731 -0.024731 5.691355 0.443438 0.443438 -0.165362 10 H -0.001844 -0.000410 0.443438 0.385235 0.007120 -0.038731 11 H -0.000410 -0.001844 0.443438 0.007120 0.385235 -0.038731 12 C -0.001224 -0.001224 -0.165362 -0.038731 -0.038731 6.069643 13 H 0.002041 -0.010832 -0.000130 -0.003764 -0.002802 0.399892 14 H -0.010832 0.002041 -0.000130 -0.002802 -0.003764 0.399892 15 H 0.001225 0.001225 -0.045914 -0.002609 -0.002609 0.441238 16 C 0.057043 -0.116649 -0.031162 -0.002042 0.003893 0.006589 17 H 0.006155 0.006790 -0.005946 -0.011657 -0.003070 0.000040 18 H 0.005315 -0.036952 -0.001690 -0.000037 0.000102 0.001254 19 H 0.004240 -0.008011 0.004234 0.002150 0.001671 -0.000013 20 O 0.007549 0.007549 -0.007973 0.000794 0.000794 0.001281 21 O -0.001918 -0.001918 -0.003292 -0.000843 -0.000843 0.000565 13 14 15 16 17 18 1 H 0.000705 0.000643 -0.000212 0.012496 -0.002233 0.002949 2 C 0.001599 0.003785 -0.000199 -0.036985 -0.019614 0.012496 3 H -0.000085 -0.000027 -0.000042 -0.019614 0.003916 -0.002233 4 H -0.000151 0.000029 0.000035 -0.055185 -0.002636 -0.003899 5 C -0.003056 -0.003056 -0.000027 -0.718831 0.115947 -0.171093 6 C -0.016115 -0.016115 0.002527 -0.119043 -0.000807 -0.051262 7 H 0.002041 -0.010832 0.001225 0.057043 0.006155 0.005315 8 H -0.010832 0.002041 0.001225 -0.116649 0.006790 -0.036952 9 C -0.000130 -0.000130 -0.045914 -0.031162 -0.005946 -0.001690 10 H -0.003764 -0.002802 -0.002609 -0.002042 -0.011657 -0.000037 11 H -0.002802 -0.003764 -0.002609 0.003893 -0.003070 0.000102 12 C 0.399892 0.399892 0.441238 0.006589 0.000040 0.001254 13 H 0.355441 0.011615 -0.002853 0.003785 -0.000027 0.000643 14 H 0.011615 0.355441 -0.002853 0.001599 -0.000085 0.000705 15 H -0.002853 -0.002853 0.355761 -0.000199 -0.000042 -0.000212 16 C 0.003785 0.001599 -0.000199 6.885064 0.269262 0.544931 17 H -0.000027 -0.000085 -0.000042 0.269262 0.398582 -0.030003 18 H 0.000643 0.000705 -0.000212 0.544931 -0.030003 0.425392 19 H 0.000029 -0.000151 0.000035 0.528106 -0.024888 0.011610 20 O 0.000311 0.000311 0.000143 0.117655 -0.008091 0.036324 21 O -0.000066 -0.000066 0.000063 0.066694 0.000049 0.008092 19 20 21 1 H -0.003899 0.036324 0.008092 2 C -0.055185 0.117655 0.066694 3 H -0.002636 -0.008091 0.000049 4 H -0.008421 0.008612 -0.000626 5 C -0.134153 -0.395504 -0.226914 6 C 0.013481 -0.069050 -0.003410 7 H 0.004240 0.007549 -0.001918 8 H -0.008011 0.007549 -0.001918 9 C 0.004234 -0.007973 -0.003292 10 H 0.002150 0.000794 -0.000843 11 H 0.001671 0.000794 -0.000843 12 C -0.000013 0.001281 0.000565 13 H 0.000029 0.000311 -0.000066 14 H -0.000151 0.000311 -0.000066 15 H 0.000035 0.000143 0.000063 16 C 0.528106 0.117655 0.066694 17 H -0.024888 -0.008091 0.000049 18 H 0.011610 0.036324 0.008092 19 H 0.400098 0.008612 -0.000626 20 O 0.008612 8.769017 -0.299813 21 O -0.000626 -0.299813 8.830780 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004993 -0.015925 -0.000402 -0.002204 0.004555 0.004617 2 C -0.015925 -0.062130 0.015012 -0.009531 0.061020 -0.004972 3 H -0.000402 0.015012 -0.005716 0.004709 -0.007997 0.000900 4 H -0.002204 -0.009531 0.004709 -0.006070 0.006805 -0.003095 5 C 0.004555 0.061020 -0.007997 0.006805 -0.111350 -0.024364 6 C 0.004617 -0.004972 0.000900 -0.003095 -0.024364 0.030426 7 H 0.001363 0.008949 -0.001429 0.000776 -0.010705 0.002205 8 H -0.000815 -0.006152 0.000365 -0.000340 -0.010705 0.002205 9 C 0.000056 0.000889 0.000945 -0.000144 -0.007221 -0.009048 10 H -0.000426 -0.000487 0.000867 -0.000135 -0.003698 -0.000880 11 H 0.001438 0.001420 -0.000901 -0.000021 -0.003698 -0.000880 12 C -0.000307 -0.000815 -0.000006 0.000036 0.003511 0.001537 13 H 0.000097 0.000143 -0.000054 0.000020 -0.000011 -0.000254 14 H -0.000090 -0.000481 0.000010 -0.000015 -0.000011 -0.000254 15 H -0.000003 -0.000002 0.000006 -0.000002 0.000182 -0.000057 16 C 0.003863 0.036783 -0.006283 0.006821 0.061020 -0.004972 17 H -0.000144 -0.006283 0.000255 -0.000741 -0.007997 0.000900 18 H -0.000145 0.003863 -0.000144 0.000603 0.004555 0.004617 19 H 0.000603 0.006821 -0.000741 0.000806 0.006805 -0.003095 20 O 0.005147 -0.028100 0.000115 -0.004958 0.021218 0.030497 21 O -0.006864 -0.003286 0.001442 0.003787 0.012184 -0.005946 7 8 9 10 11 12 1 H 0.001363 -0.000815 0.000056 -0.000426 0.001438 -0.000307 2 C 0.008949 -0.006152 0.000889 -0.000487 0.001420 -0.000815 3 H -0.001429 0.000365 0.000945 0.000867 -0.000901 -0.000006 4 H 0.000776 -0.000340 -0.000144 -0.000135 -0.000021 0.000036 5 C -0.010705 -0.010705 -0.007221 -0.003698 -0.003698 0.003511 6 C 0.002205 0.002205 -0.009048 -0.000880 -0.000880 0.001537 7 H 0.008283 -0.008998 0.003667 -0.002235 0.003902 -0.000428 8 H -0.008998 0.008283 0.003667 0.003902 -0.002235 -0.000428 9 C 0.003667 0.003667 0.001127 -0.000878 -0.000878 0.000547 10 H -0.002235 0.003902 -0.000878 0.009493 -0.007425 -0.000198 11 H 0.003902 -0.002235 -0.000878 -0.007425 0.009493 -0.000198 12 C -0.000428 -0.000428 0.000547 -0.000198 -0.000198 -0.001387 13 H 0.000489 -0.000576 0.000316 -0.000047 0.000158 0.000210 14 H -0.000576 0.000489 0.000316 0.000158 -0.000047 0.000210 15 H 0.000040 0.000040 0.000726 0.000006 0.000006 -0.000901 16 C -0.006152 0.008949 0.000889 0.001420 -0.000487 -0.000815 17 H 0.000365 -0.001429 0.000945 -0.000901 0.000867 -0.000006 18 H -0.000815 0.001363 0.000056 0.001438 -0.000426 -0.000307 19 H -0.000340 0.000776 -0.000144 -0.000021 -0.000135 0.000036 20 O 0.000214 0.000214 0.001806 0.000524 0.000524 -0.000303 21 O 0.000732 0.000732 0.000139 -0.000068 -0.000068 -0.000029 13 14 15 16 17 18 1 H 0.000097 -0.000090 -0.000003 0.003863 -0.000144 -0.000145 2 C 0.000143 -0.000481 -0.000002 0.036783 -0.006283 0.003863 3 H -0.000054 0.000010 0.000006 -0.006283 0.000255 -0.000144 4 H 0.000020 -0.000015 -0.000002 0.006821 -0.000741 0.000603 5 C -0.000011 -0.000011 0.000182 0.061020 -0.007997 0.004555 6 C -0.000254 -0.000254 -0.000057 -0.004972 0.000900 0.004617 7 H 0.000489 -0.000576 0.000040 -0.006152 0.000365 -0.000815 8 H -0.000576 0.000489 0.000040 0.008949 -0.001429 0.001363 9 C 0.000316 0.000316 0.000726 0.000889 0.000945 0.000056 10 H -0.000047 0.000158 0.000006 0.001420 -0.000901 0.001438 11 H 0.000158 -0.000047 0.000006 -0.000487 0.000867 -0.000426 12 C 0.000210 0.000210 -0.000901 -0.000815 -0.000006 -0.000307 13 H 0.000619 -0.000448 -0.000073 -0.000481 0.000010 -0.000090 14 H -0.000448 0.000619 -0.000073 0.000143 -0.000054 0.000097 15 H -0.000073 -0.000073 0.000040 -0.000002 0.000006 -0.000003 16 C -0.000481 0.000143 -0.000002 -0.062130 0.015012 -0.015925 17 H 0.000010 -0.000054 0.000006 0.015012 -0.005716 -0.000402 18 H -0.000090 0.000097 -0.000003 -0.015925 -0.000402 0.004993 19 H -0.000015 0.000020 -0.000002 -0.009531 0.004709 -0.002204 20 O 0.000048 0.000048 0.000007 -0.028100 0.000115 0.005147 21 O -0.000023 -0.000023 0.000000 -0.003286 0.001442 -0.006864 19 20 21 1 H 0.000603 0.005147 -0.006864 2 C 0.006821 -0.028100 -0.003286 3 H -0.000741 0.000115 0.001442 4 H 0.000806 -0.004958 0.003787 5 C 0.006805 0.021218 0.012184 6 C -0.003095 0.030497 -0.005946 7 H -0.000340 0.000214 0.000732 8 H 0.000776 0.000214 0.000732 9 C -0.000144 0.001806 0.000139 10 H -0.000021 0.000524 -0.000068 11 H -0.000135 0.000524 -0.000068 12 C 0.000036 -0.000303 -0.000029 13 H -0.000015 0.000048 -0.000023 14 H 0.000020 0.000048 -0.000023 15 H -0.000002 0.000007 0.000000 16 C -0.009531 -0.028100 -0.003286 17 H 0.004709 0.000115 0.001442 18 H -0.002204 0.005147 -0.006864 19 H -0.006070 -0.004958 0.003787 20 O -0.004958 0.471337 -0.175664 21 O 0.003787 -0.175664 0.883212 Mulliken charges and spin densities: 1 2 1 H 0.247567 -0.000592 2 C -1.397408 -0.003263 3 H 0.308358 0.000953 4 H 0.263716 -0.002894 5 C 1.849152 -0.005902 6 C -0.317079 0.020088 7 H 0.272738 -0.000694 8 H 0.272738 -0.000694 9 C -0.355396 -0.002223 10 H 0.229874 0.000411 11 H 0.229874 0.000411 12 C -1.044377 -0.000039 13 H 0.263819 0.000038 14 H 0.263819 0.000038 15 H 0.255520 -0.000058 16 C -1.397408 -0.003263 17 H 0.308358 0.000953 18 H 0.247567 -0.000592 19 H 0.263716 -0.002894 20 O -0.324407 0.294881 21 O -0.440741 0.705335 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.577767 -0.005797 5 C 1.849152 -0.005902 6 C 0.228397 0.018701 9 C 0.104351 -0.001400 12 C -0.261219 -0.000021 16 C -0.577767 -0.005797 20 O -0.324407 0.294881 21 O -0.440741 0.705335 APT charges: 1 1 H -0.001518 2 C -0.046560 3 H 0.017795 4 H 0.020284 5 C 0.459242 6 C 0.027752 7 H -0.021930 8 H -0.021930 9 C 0.099692 10 H -0.031671 11 H -0.031671 12 C 0.073991 13 H -0.019137 14 H -0.019137 15 H -0.027903 16 C -0.046560 17 H 0.017795 18 H -0.001518 19 H 0.020284 20 O -0.321918 21 O -0.145384 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.009999 5 C 0.459242 6 C -0.016108 9 C 0.036351 12 C 0.007813 16 C -0.009999 20 O -0.321918 21 O -0.145384 Electronic spatial extent (au): = 1269.5752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1295 Y= -2.3236 Z= 0.0000 Tot= 3.1518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4083 YY= -56.1423 ZZ= -49.1462 XY= -4.1451 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5094 YY= -3.2434 ZZ= 3.7528 XY= -4.1451 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2449 YYY= -0.0214 ZZZ= 0.0000 XYY= -8.3336 XXY= -2.3098 XXZ= 0.0000 XZZ= 4.6065 YZZ= 5.2243 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291.0467 YYYY= -1179.9495 ZZZZ= -238.9983 XXXY= -87.2899 XXXZ= 0.0000 YYYX= -100.8475 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.9350 XXZZ= -86.6230 YYZZ= -226.5261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.4108 N-N= 4.094919210548D+02 E-N=-1.720966966397D+03 KE= 3.844800235140D+02 Symmetry A' KE= 3.296537848696D+02 Symmetry A" KE= 5.482623864443D+01 Exact polarizability: 77.656 4.295 99.662 0.000 0.000 76.045 Approx polarizability: 86.443 1.961 95.849 0.000 0.000 83.375 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.96939 -0.34590 -0.32335 2 C(13) 0.00264 2.97301 1.06084 0.99169 3 H(1) -0.00038 -1.72069 -0.61398 -0.57396 4 H(1) -0.00019 -0.85375 -0.30464 -0.28478 5 C(13) -0.00926 -10.41009 -3.71458 -3.47243 6 C(13) -0.00101 -1.13728 -0.40581 -0.37935 7 H(1) -0.00008 -0.34219 -0.12210 -0.11414 8 H(1) -0.00008 -0.34219 -0.12210 -0.11414 9 C(13) -0.00077 -0.86398 -0.30829 -0.28819 10 H(1) 0.00009 0.39522 0.14102 0.13183 11 H(1) 0.00009 0.39522 0.14102 0.13183 12 C(13) -0.00007 -0.07716 -0.02753 -0.02574 13 H(1) 0.00000 0.00664 0.00237 0.00221 14 H(1) 0.00000 0.00664 0.00237 0.00221 15 H(1) -0.00003 -0.11296 -0.04031 -0.03768 16 C(13) 0.00264 2.97301 1.06084 0.99169 17 H(1) -0.00038 -1.72069 -0.61398 -0.57396 18 H(1) -0.00022 -0.96939 -0.34590 -0.32335 19 H(1) -0.00019 -0.85375 -0.30464 -0.28478 20 O(17) 0.03966 -24.04424 -8.57958 -8.02029 21 O(17) 0.04018 -24.35786 -8.69149 -8.12491 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001190 -0.002599 0.003789 2 Atom 0.005366 -0.004519 -0.000847 3 Atom 0.003843 -0.001397 -0.002446 4 Atom 0.009567 -0.006048 -0.003519 5 Atom 0.005952 0.001382 -0.007334 6 Atom -0.003978 0.007351 -0.003373 7 Atom -0.004860 0.008545 -0.003685 8 Atom -0.004860 0.008545 -0.003685 9 Atom -0.001075 0.001905 -0.000830 10 Atom -0.000022 0.001331 -0.001308 11 Atom -0.000022 0.001331 -0.001308 12 Atom -0.000568 0.001336 -0.000768 13 Atom -0.000751 0.001493 -0.000743 14 Atom -0.000751 0.001493 -0.000743 15 Atom -0.000338 0.000856 -0.000518 16 Atom 0.005366 -0.004519 -0.000847 17 Atom 0.003843 -0.001397 -0.002446 18 Atom -0.001190 -0.002599 0.003789 19 Atom 0.009567 -0.006048 -0.003519 20 Atom -0.794613 -0.860877 1.655490 21 Atom -1.474395 -1.522263 2.996658 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003190 -0.005735 -0.004757 2 Atom -0.001550 -0.015746 0.005207 3 Atom 0.003421 -0.002618 -0.000788 4 Atom 0.001834 -0.010133 -0.001163 5 Atom 0.010709 0.000000 0.000000 6 Atom 0.005251 0.000000 0.000000 7 Atom 0.001344 -0.000352 -0.003814 8 Atom 0.001344 0.000352 0.003814 9 Atom 0.001089 0.000000 0.000000 10 Atom 0.001950 0.000394 0.000610 11 Atom 0.001950 -0.000394 -0.000610 12 Atom 0.000767 0.000000 0.000000 13 Atom 0.000390 -0.000079 -0.000355 14 Atom 0.000390 0.000079 0.000355 15 Atom 0.000541 0.000000 0.000000 16 Atom -0.001550 0.015746 -0.005207 17 Atom 0.003421 0.002618 0.000788 18 Atom 0.003190 0.005735 0.004757 19 Atom 0.001834 0.010133 0.001163 20 Atom 0.033262 0.000000 0.000000 21 Atom 0.000917 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.768 -0.988 -0.923 -0.4019 0.8901 0.2149 1 H(1) Bbb -0.0049 -2.636 -0.941 -0.879 0.7661 0.1984 0.6114 Bcc 0.0101 5.404 1.928 1.803 -0.5016 -0.4103 0.7616 Baa -0.0147 -1.979 -0.706 -0.660 0.5733 -0.3010 0.7620 2 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 0.3356 0.9347 0.1167 Bcc 0.0192 2.573 0.918 0.858 0.7474 -0.1888 -0.6369 Baa -0.0036 -1.933 -0.690 -0.645 0.4754 -0.4668 0.7457 3 H(1) Bbb -0.0027 -1.460 -0.521 -0.487 -0.1692 0.7833 0.5982 Bcc 0.0064 3.393 1.211 1.132 0.8633 0.4106 -0.2934 Baa -0.0090 -4.826 -1.722 -1.610 0.4736 0.0515 0.8792 4 H(1) Bbb -0.0063 -3.340 -1.192 -1.114 -0.1133 0.9936 0.0028 Bcc 0.0153 8.166 2.914 2.724 0.8734 0.1010 -0.4764 Baa -0.0073 -0.984 -0.351 -0.328 0.0000 0.0000 1.0000 5 C(13) Bbb -0.0073 -0.977 -0.349 -0.326 -0.6290 0.7774 0.0000 Bcc 0.0146 1.961 0.700 0.654 0.7774 0.6290 0.0000 Baa -0.0060 -0.810 -0.289 -0.270 0.9310 -0.3651 0.0000 6 C(13) Bbb -0.0034 -0.453 -0.162 -0.151 0.0000 0.0000 1.0000 Bcc 0.0094 1.263 0.451 0.421 0.3651 0.9310 0.0000 Baa -0.0050 -2.666 -0.951 -0.889 0.9854 -0.1290 -0.1110 7 H(1) Bbb -0.0048 -2.546 -0.909 -0.849 0.1416 0.2593 0.9554 Bcc 0.0098 5.212 1.860 1.739 0.0945 0.9571 -0.2738 Baa -0.0050 -2.666 -0.951 -0.889 0.9854 -0.1290 0.1110 8 H(1) Bbb -0.0048 -2.546 -0.909 -0.849 -0.1416 -0.2593 0.9554 Bcc 0.0098 5.212 1.860 1.739 0.0945 0.9571 0.2738 Baa -0.0014 -0.192 -0.068 -0.064 0.9506 -0.3103 0.0000 9 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 0.0000 0.0000 1.0000 Bcc 0.0023 0.303 0.108 0.101 0.3103 0.9506 0.0000 Baa -0.0015 -0.777 -0.277 -0.259 0.3799 -0.4434 0.8119 10 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.7285 -0.3975 -0.5579 Bcc 0.0028 1.518 0.542 0.506 0.5701 0.8034 0.1720 Baa -0.0015 -0.777 -0.277 -0.259 -0.3799 0.4434 0.8119 11 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.7285 -0.3975 0.5579 Bcc 0.0028 1.518 0.542 0.506 0.5701 0.8034 -0.1720 Baa -0.0008 -0.112 -0.040 -0.038 0.9431 -0.3325 0.0000 12 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 0.0000 0.0000 1.0000 Bcc 0.0016 0.216 0.077 0.072 0.3325 0.9431 0.0000 Baa -0.0008 -0.442 -0.158 -0.147 0.8513 -0.0633 0.5208 13 H(1) Bbb -0.0008 -0.420 -0.150 -0.140 -0.4978 0.2159 0.8400 Bcc 0.0016 0.862 0.307 0.287 0.1656 0.9744 -0.1523 Baa -0.0008 -0.442 -0.158 -0.147 0.8513 -0.0633 -0.5208 14 H(1) Bbb -0.0008 -0.420 -0.150 -0.140 0.4978 -0.2159 0.8400 Bcc 0.0016 0.862 0.307 0.287 0.1656 0.9744 0.1523 Baa -0.0005 -0.292 -0.104 -0.097 0.9331 -0.3597 0.0000 15 H(1) Bbb -0.0005 -0.276 -0.099 -0.092 0.0000 0.0000 1.0000 Bcc 0.0011 0.568 0.203 0.189 0.3597 0.9331 0.0000 Baa -0.0147 -1.979 -0.706 -0.660 -0.5733 0.3010 0.7620 16 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 0.3356 0.9347 -0.1167 Bcc 0.0192 2.573 0.918 0.858 0.7474 -0.1888 0.6369 Baa -0.0036 -1.933 -0.690 -0.645 -0.4754 0.4668 0.7457 17 H(1) Bbb -0.0027 -1.460 -0.521 -0.487 -0.1692 0.7833 -0.5982 Bcc 0.0064 3.393 1.211 1.132 0.8633 0.4106 0.2934 Baa -0.0052 -2.768 -0.988 -0.923 -0.4019 0.8901 -0.2149 18 H(1) Bbb -0.0049 -2.636 -0.941 -0.879 0.7661 0.1984 -0.6114 Bcc 0.0101 5.404 1.928 1.803 0.5016 0.4103 0.7616 Baa -0.0090 -4.826 -1.722 -1.610 -0.4736 -0.0515 0.8792 19 H(1) Bbb -0.0063 -3.340 -1.192 -1.114 -0.1133 0.9936 -0.0028 Bcc 0.0153 8.166 2.914 2.724 0.8734 0.1010 0.4764 Baa -0.8747 63.292 22.584 21.112 -0.3836 0.9235 0.0000 20 O(17) Bbb -0.7808 56.498 20.160 18.846 0.9235 0.3836 0.0000 Bcc 1.6555 -119.790 -42.744 -39.958 0.0000 0.0000 1.0000 Baa -1.5223 110.151 39.305 36.742 -0.0191 0.9998 0.0000 21 O(17) Bbb -1.4744 106.685 38.068 35.586 0.9998 0.0191 0.0000 Bcc 2.9967 -216.836 -77.372 -72.329 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3658 0.0006 0.0009 0.0011 6.0045 7.2242 Low frequencies --- 50.8305 92.6439 128.5980 Diagonal vibrational polarizability: 3.1504431 3.3898094 4.2432776 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 -- 50.5484 92.6431 128.5942 Red. masses -- 1.6213 2.9035 3.9278 Frc consts -- 0.0024 0.0147 0.0383 IR Inten -- 0.0421 0.5848 0.2726 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.10 -0.03 0.02 0.28 0.07 -0.21 -0.40 0.06 2 6 -0.05 -0.02 -0.05 -0.02 0.11 0.04 -0.05 -0.12 0.06 3 1 -0.08 0.04 -0.13 0.02 0.01 0.11 -0.15 0.08 -0.12 4 1 0.01 -0.02 -0.01 -0.13 0.10 -0.11 0.16 -0.10 0.25 5 6 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.05 6 6 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 -0.08 7 1 0.14 0.04 -0.14 -0.12 0.01 0.29 0.06 -0.05 -0.13 8 1 -0.14 -0.04 -0.14 0.12 -0.01 0.29 -0.06 0.05 -0.13 9 6 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 -0.05 10 1 -0.25 0.07 0.38 0.01 0.14 0.06 0.02 -0.05 -0.08 11 1 0.25 -0.07 0.38 -0.01 -0.14 0.06 -0.02 0.05 -0.08 12 6 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 0.05 13 1 0.29 -0.06 -0.27 0.04 -0.16 -0.29 -0.06 0.04 0.10 14 1 -0.29 0.06 -0.27 -0.04 0.16 -0.29 0.06 -0.04 0.10 15 1 0.00 0.00 0.16 0.00 0.00 -0.32 0.00 0.00 0.02 16 6 0.05 0.02 -0.05 0.02 -0.11 0.04 0.05 0.12 0.06 17 1 0.08 -0.04 -0.13 -0.02 -0.01 0.11 0.15 -0.08 -0.12 18 1 0.12 0.10 -0.03 -0.02 -0.28 0.07 0.21 0.40 0.06 19 1 -0.01 0.02 -0.01 0.13 -0.10 -0.11 -0.16 0.10 0.25 20 8 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.23 21 8 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.31 4 5 6 A' A" A" Frequencies -- 158.6512 227.6925 248.9590 Red. masses -- 3.9581 1.1617 1.1319 Frc consts -- 0.0587 0.0355 0.0413 IR Inten -- 1.4210 0.0038 0.0013 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.12 0.00 -0.17 -0.26 0.02 -0.07 -0.08 0.02 2 6 -0.09 0.12 -0.01 0.01 0.04 0.00 0.01 0.03 0.01 3 1 -0.11 0.17 0.00 -0.13 0.33 -0.16 -0.06 0.17 -0.05 4 1 -0.04 0.13 -0.04 0.34 0.07 0.14 0.15 0.05 0.05 5 6 -0.12 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.02 6 6 -0.16 0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.04 7 1 -0.14 0.07 -0.01 -0.01 0.02 0.06 -0.09 -0.01 0.10 8 1 -0.14 0.07 0.01 0.01 -0.02 0.06 0.09 0.01 0.10 9 6 -0.05 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 10 1 -0.07 -0.18 0.00 0.00 0.02 0.03 0.09 -0.03 -0.15 11 1 -0.07 -0.18 0.00 0.00 -0.02 0.03 -0.09 0.03 -0.15 12 6 0.26 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 13 1 0.31 0.16 0.00 -0.19 -0.11 0.08 0.38 0.19 -0.22 14 1 0.31 0.16 0.00 0.19 0.11 0.08 -0.38 -0.19 -0.22 15 1 0.42 -0.18 0.00 0.00 0.00 -0.31 0.00 0.00 0.52 16 6 -0.09 0.12 0.01 -0.01 -0.04 0.00 -0.01 -0.03 0.01 17 1 -0.11 0.17 0.00 0.13 -0.33 -0.16 0.06 -0.17 -0.05 18 1 -0.11 0.12 0.00 0.17 0.26 0.02 0.07 0.08 0.02 19 1 -0.04 0.13 0.04 -0.34 -0.07 0.14 -0.16 -0.05 0.05 20 8 -0.02 -0.13 0.00 0.00 0.00 -0.07 0.00 0.00 -0.01 21 8 0.21 -0.12 0.00 0.00 0.00 0.03 0.00 0.00 0.01 7 8 9 A' A' A' Frequencies -- 253.1531 305.9238 322.5327 Red. masses -- 1.0592 2.8635 2.8934 Frc consts -- 0.0400 0.1579 0.1773 IR Inten -- 0.3220 1.5743 0.0060 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.37 -0.01 0.21 -0.08 -0.01 0.11 -0.17 -0.01 2 6 0.02 0.02 0.01 0.16 0.06 0.06 0.02 -0.15 0.05 3 1 0.18 -0.29 0.23 0.08 0.24 0.15 0.08 -0.27 0.07 4 1 -0.32 -0.01 -0.18 0.37 0.08 0.13 -0.11 -0.17 0.16 5 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 -0.03 -0.01 0.00 -0.13 -0.05 0.00 -0.04 0.04 0.00 7 1 -0.02 -0.01 0.00 -0.14 -0.10 0.00 -0.06 -0.02 0.00 8 1 -0.02 -0.01 0.00 -0.14 -0.10 0.00 -0.06 -0.02 0.00 9 6 -0.02 -0.02 0.00 -0.14 -0.07 0.00 -0.11 0.16 0.00 10 1 -0.02 -0.03 0.00 -0.14 -0.12 0.00 -0.10 0.15 -0.01 11 1 -0.02 -0.03 0.00 -0.14 -0.12 0.00 -0.10 0.15 0.01 12 6 -0.01 -0.02 0.00 0.07 -0.01 0.00 0.07 0.26 0.00 13 1 -0.01 -0.02 0.00 0.11 0.10 0.00 0.11 0.38 0.00 14 1 -0.01 -0.02 0.00 0.11 0.10 0.00 0.11 0.38 0.00 15 1 0.00 -0.02 0.00 0.20 -0.16 0.00 0.21 0.09 0.00 16 6 0.02 0.02 -0.01 0.16 0.06 -0.06 0.02 -0.15 -0.05 17 1 0.18 -0.29 -0.23 0.08 0.24 -0.15 0.08 -0.27 -0.07 18 1 0.25 0.37 0.01 0.21 -0.08 0.01 0.11 -0.17 0.01 19 1 -0.32 -0.01 0.18 0.37 0.08 -0.13 -0.11 -0.17 -0.16 20 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.00 21 8 -0.01 0.00 0.00 -0.19 0.00 0.00 0.02 -0.05 0.00 10 11 12 A" A' A' Frequencies -- 343.0735 395.2422 424.1316 Red. masses -- 2.4842 4.4987 2.7248 Frc consts -- 0.1723 0.4141 0.2888 IR Inten -- 0.8391 6.8951 1.8210 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.24 0.01 -0.10 0.27 0.02 0.25 -0.08 -0.01 2 6 0.06 0.17 -0.01 0.00 0.11 -0.10 0.04 0.01 0.15 3 1 0.00 0.30 0.11 -0.04 0.19 -0.10 0.02 0.07 0.37 4 1 0.21 0.19 -0.16 0.06 0.12 -0.34 0.12 0.02 0.26 5 6 0.00 0.00 0.01 0.06 -0.09 0.00 -0.15 0.04 0.00 6 6 0.00 0.00 -0.17 0.13 -0.01 0.00 0.05 0.10 0.00 7 1 0.19 -0.10 -0.33 0.13 0.01 0.00 0.08 0.22 0.00 8 1 -0.19 0.10 -0.33 0.13 0.01 0.00 0.08 0.22 0.00 9 6 0.00 0.00 -0.04 0.10 0.13 0.00 0.15 0.03 0.00 10 1 -0.07 -0.05 0.01 0.12 0.20 0.00 0.14 0.06 0.01 11 1 0.07 0.05 0.01 0.12 0.20 0.00 0.14 0.06 -0.01 12 6 0.00 0.00 0.00 0.01 0.14 0.00 -0.03 -0.03 0.00 13 1 -0.04 0.01 0.03 0.00 0.12 0.00 -0.08 -0.15 0.00 14 1 0.04 -0.01 0.03 0.00 0.12 0.00 -0.08 -0.15 0.00 15 1 0.00 0.00 -0.04 -0.02 0.17 0.00 -0.18 0.14 0.00 16 6 -0.06 -0.17 -0.01 0.00 0.11 0.10 0.04 0.01 -0.15 17 1 0.00 -0.30 0.11 -0.04 0.19 0.10 0.02 0.07 -0.37 18 1 -0.08 -0.24 0.01 -0.10 0.27 -0.02 0.25 -0.08 0.01 19 1 -0.21 -0.19 -0.16 0.06 0.12 0.34 0.12 0.02 -0.26 20 8 0.00 0.00 0.17 -0.01 -0.20 0.00 -0.15 -0.08 0.00 21 8 0.00 0.00 0.03 -0.23 -0.23 0.00 0.02 -0.08 0.00 13 14 15 A" A' A" Frequencies -- 451.6909 616.2385 754.7739 Red. masses -- 2.6832 2.8586 1.1040 Frc consts -- 0.3225 0.6396 0.3705 IR Inten -- 2.8152 2.2004 2.6955 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 -0.15 -0.24 -0.10 -0.18 0.02 0.01 -0.02 -0.02 2 6 0.15 -0.05 -0.11 -0.01 0.01 0.02 0.01 -0.01 -0.02 3 1 0.13 0.01 0.05 0.09 -0.22 -0.26 0.02 -0.02 -0.02 4 1 0.24 -0.04 0.00 -0.25 -0.03 0.32 -0.01 -0.01 0.01 5 6 0.00 0.00 -0.17 0.10 0.20 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.09 -0.10 0.17 0.00 0.00 0.00 0.05 7 1 -0.23 0.18 0.30 -0.08 0.20 -0.01 0.32 0.03 -0.18 8 1 0.23 -0.18 0.30 -0.08 0.20 0.01 -0.32 -0.03 -0.18 9 6 0.00 0.00 0.04 0.03 -0.02 0.00 0.00 0.00 0.08 10 1 0.04 0.02 0.01 0.00 -0.10 0.01 0.44 -0.09 -0.27 11 1 -0.04 -0.02 0.01 0.00 -0.10 -0.01 -0.44 0.09 -0.27 12 6 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.01 13 1 0.01 -0.04 -0.02 -0.04 -0.17 0.01 0.12 -0.22 -0.12 14 1 -0.01 0.04 -0.02 -0.04 -0.17 -0.01 -0.12 0.22 -0.12 15 1 0.00 0.00 -0.03 -0.10 0.04 0.00 0.00 0.00 -0.10 16 6 -0.15 0.05 -0.11 -0.01 0.01 -0.02 -0.01 0.01 -0.02 17 1 -0.13 -0.01 0.05 0.09 -0.22 0.26 -0.02 0.02 -0.02 18 1 -0.31 0.15 -0.24 -0.10 -0.18 -0.02 -0.01 0.02 -0.02 19 1 -0.24 0.04 0.00 -0.25 -0.03 -0.32 0.01 0.01 0.01 20 8 0.00 0.00 0.17 0.16 -0.07 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 -0.11 -0.09 0.00 0.00 0.00 0.00 16 17 18 A' A' A" Frequencies -- 769.1559 822.1871 885.1222 Red. masses -- 4.5671 3.2672 1.2796 Frc consts -- 1.5919 1.3013 0.5907 IR Inten -- 2.0217 8.7123 0.0533 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.13 -0.26 -0.16 -0.02 0.16 0.00 -0.06 -0.03 2 6 0.15 -0.05 -0.23 -0.01 0.08 0.09 0.04 0.00 -0.04 3 1 0.18 -0.11 -0.33 0.07 -0.10 -0.19 0.07 -0.08 -0.14 4 1 0.11 -0.06 -0.16 -0.21 0.05 0.27 -0.03 -0.01 0.04 5 6 0.06 0.09 0.00 0.20 0.16 0.00 0.00 0.00 0.04 6 6 -0.09 0.14 0.00 0.16 -0.14 0.00 0.00 0.00 0.12 7 1 -0.07 0.16 -0.01 0.13 -0.26 0.00 0.35 -0.10 -0.16 8 1 -0.07 0.16 0.01 0.13 -0.26 0.00 -0.35 0.10 -0.16 9 6 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 -0.03 10 1 -0.03 -0.08 0.00 -0.05 0.07 -0.01 -0.02 0.32 0.05 11 1 -0.03 -0.08 0.00 -0.05 0.07 0.01 0.02 -0.32 0.05 12 6 0.01 -0.04 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.06 13 1 -0.02 -0.11 0.01 0.06 0.15 -0.02 -0.15 0.35 0.13 14 1 -0.02 -0.11 -0.01 0.06 0.15 0.02 0.15 -0.35 0.13 15 1 -0.07 0.06 0.00 0.19 -0.28 0.00 0.00 0.00 0.20 16 6 0.15 -0.05 0.23 -0.01 0.08 -0.09 -0.04 0.00 -0.04 17 1 0.18 -0.11 0.33 0.07 -0.10 0.19 -0.07 0.08 -0.14 18 1 0.15 -0.13 0.26 -0.16 -0.02 -0.16 0.00 0.06 -0.03 19 1 0.11 -0.06 0.16 -0.21 0.05 -0.27 0.03 0.01 0.04 20 8 -0.30 -0.03 0.00 -0.19 -0.04 0.00 0.00 0.00 0.01 21 8 0.05 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 19 20 21 A' A" A" Frequencies -- 938.0341 952.6363 1011.3712 Red. masses -- 1.7955 1.4246 1.2380 Frc consts -- 0.9308 0.7617 0.7461 IR Inten -- 1.7687 0.1126 0.0320 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.01 0.08 -0.26 0.11 0.26 0.02 -0.22 -0.12 2 6 0.01 0.02 0.03 0.11 -0.03 -0.01 0.02 0.09 -0.02 3 1 0.02 -0.03 -0.08 0.11 -0.05 -0.44 0.16 -0.21 -0.19 4 1 -0.05 0.01 0.04 -0.05 -0.05 -0.29 -0.25 0.05 0.41 5 6 0.05 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 6 6 -0.12 -0.11 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 7 1 -0.14 -0.24 -0.01 -0.09 -0.07 0.04 -0.05 -0.18 0.00 8 1 -0.14 -0.24 0.01 0.09 0.07 0.04 0.05 0.18 0.00 9 6 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 10 1 0.06 -0.21 0.00 -0.03 -0.09 0.00 -0.09 -0.12 0.02 11 1 0.06 -0.21 0.00 0.03 0.09 0.00 0.09 0.12 0.02 12 6 0.06 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.03 13 1 -0.12 -0.20 0.04 0.04 -0.10 -0.04 0.06 -0.14 -0.05 14 1 -0.12 -0.20 -0.04 -0.04 0.10 -0.04 -0.06 0.14 -0.05 15 1 -0.35 0.62 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 16 6 0.01 0.02 -0.03 -0.11 0.03 -0.01 -0.02 -0.09 -0.02 17 1 0.02 -0.03 0.08 -0.11 0.05 -0.44 -0.16 0.21 -0.19 18 1 -0.08 0.01 -0.08 0.26 -0.11 0.26 -0.02 0.22 -0.12 19 1 -0.05 0.01 -0.04 0.05 0.05 -0.29 0.25 -0.05 0.41 20 8 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 21 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A' A' A" Frequencies -- 1011.5187 1071.1989 1087.8957 Red. masses -- 1.9802 2.2957 1.4864 Frc consts -- 1.1938 1.5520 1.0365 IR Inten -- 2.3121 0.0647 0.9930 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.26 0.36 0.13 -0.09 -0.17 -0.17 0.00 0.16 2 6 0.01 -0.06 0.10 -0.03 0.02 -0.04 0.02 0.05 0.07 3 1 -0.08 0.14 -0.03 0.00 -0.03 0.10 0.06 -0.06 -0.17 4 1 0.09 -0.04 -0.33 -0.02 0.02 0.14 -0.18 0.03 0.12 5 6 0.12 -0.06 0.00 -0.01 0.02 0.00 0.00 0.00 -0.12 6 6 -0.05 0.13 0.00 -0.06 -0.10 0.00 0.00 0.00 -0.09 7 1 -0.07 0.05 0.00 -0.14 -0.31 0.01 -0.07 0.46 0.05 8 1 -0.07 0.05 0.00 -0.14 -0.31 -0.01 0.07 -0.46 0.05 9 6 -0.05 0.09 0.00 -0.01 0.25 0.00 0.00 0.00 0.07 10 1 -0.08 0.02 0.00 0.03 0.36 -0.01 0.20 0.14 -0.06 11 1 -0.08 0.02 0.00 0.03 0.36 0.01 -0.20 -0.14 -0.06 12 6 0.06 -0.08 0.00 0.11 -0.15 0.00 0.00 0.00 -0.05 13 1 0.00 -0.20 0.01 0.05 -0.33 0.01 -0.09 0.19 0.06 14 1 0.00 -0.20 -0.01 0.05 -0.33 -0.01 0.09 -0.19 0.06 15 1 -0.04 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.11 16 6 0.01 -0.06 -0.10 -0.03 0.02 0.04 -0.02 -0.05 0.07 17 1 -0.08 0.14 0.03 0.00 -0.03 -0.10 -0.06 0.06 -0.17 18 1 -0.24 0.26 -0.36 0.13 -0.09 0.17 0.17 0.00 0.16 19 1 0.09 -0.04 0.33 -0.02 0.02 -0.14 0.18 -0.03 0.12 20 8 -0.05 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 21 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1118.3022 1175.8854 1236.6698 Red. masses -- 1.8544 2.1636 1.9599 Frc consts -- 1.3664 1.7627 1.7660 IR Inten -- 1.2044 37.2561 3.0159 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.00 -0.18 0.20 0.12 -0.12 0.13 -0.08 -0.16 2 6 -0.07 -0.01 -0.03 -0.09 -0.06 -0.02 0.00 0.00 -0.05 3 1 -0.09 0.07 0.26 -0.17 0.16 0.35 0.03 -0.06 0.01 4 1 0.14 0.01 0.04 0.26 -0.01 -0.07 0.06 0.01 0.02 5 6 0.06 0.05 0.00 0.18 0.12 0.00 0.00 0.00 0.17 6 6 0.15 0.06 0.00 -0.10 0.01 0.00 0.00 0.00 -0.11 7 1 0.11 -0.07 0.00 -0.11 -0.15 -0.02 -0.31 -0.21 0.08 8 1 0.11 -0.07 0.00 -0.11 -0.15 0.02 0.31 0.21 0.08 9 6 -0.16 -0.02 0.00 0.12 -0.04 0.00 0.00 0.00 0.16 10 1 -0.21 -0.28 -0.01 0.13 0.03 0.01 0.31 -0.13 -0.09 11 1 -0.21 -0.28 0.01 0.13 0.03 -0.01 -0.31 0.13 -0.09 12 6 0.09 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 -0.11 13 1 -0.09 -0.25 0.05 0.06 0.22 -0.04 -0.18 0.27 0.09 14 1 -0.09 -0.25 -0.05 0.06 0.22 0.04 0.18 -0.27 0.09 15 1 -0.19 0.34 0.00 0.11 -0.21 0.00 0.00 0.00 0.22 16 6 -0.07 -0.01 0.03 -0.09 -0.06 0.02 0.00 0.00 -0.05 17 1 -0.09 0.07 -0.26 -0.17 0.16 -0.35 -0.03 0.06 0.01 18 1 0.18 0.00 0.18 0.20 0.12 0.12 -0.13 0.08 -0.16 19 1 0.14 0.01 -0.04 0.26 -0.01 0.07 -0.06 -0.01 0.02 20 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.01 21 8 -0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 28 29 30 A' A" A' Frequencies -- 1273.6492 1309.6564 1312.7146 Red. masses -- 5.7675 1.4101 3.4084 Frc consts -- 5.5123 1.4250 3.4606 IR Inten -- 0.7653 2.3457 22.5665 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 -0.07 0.11 -0.08 -0.13 0.04 0.17 0.10 2 6 -0.02 0.05 -0.01 -0.01 0.01 -0.03 0.06 -0.09 0.02 3 1 0.05 -0.10 0.07 0.05 -0.12 -0.03 -0.08 0.19 -0.27 4 1 -0.04 0.04 0.19 0.12 0.03 -0.03 0.05 -0.07 -0.39 5 6 0.08 -0.16 0.00 0.00 0.00 0.14 -0.23 0.29 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 -0.07 0.08 -0.06 0.00 7 1 0.13 0.47 -0.01 -0.06 0.29 0.03 0.00 -0.28 0.02 8 1 0.13 0.47 0.01 0.06 -0.29 0.03 0.00 -0.28 -0.02 9 6 -0.05 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 10 1 -0.02 0.10 0.00 0.05 0.52 0.01 -0.01 -0.03 -0.01 11 1 -0.02 0.10 0.00 -0.05 -0.52 0.01 -0.01 -0.03 0.01 12 6 0.03 0.00 0.00 0.00 0.00 0.08 0.01 0.01 0.00 13 1 -0.03 -0.05 0.03 0.13 -0.16 -0.05 -0.01 -0.05 0.00 14 1 -0.03 -0.05 -0.03 -0.13 0.16 -0.05 -0.01 -0.05 0.00 15 1 -0.05 0.09 0.00 0.00 0.00 -0.15 0.00 0.01 0.00 16 6 -0.02 0.05 0.01 0.01 -0.01 -0.03 0.06 -0.09 -0.02 17 1 0.05 -0.10 -0.07 -0.05 0.12 -0.03 -0.08 0.19 0.27 18 1 0.00 -0.11 0.07 -0.11 0.08 -0.13 0.04 0.17 -0.10 19 1 -0.04 0.04 -0.19 -0.12 -0.03 -0.03 0.05 -0.07 0.39 20 8 0.01 -0.38 0.00 0.00 0.00 -0.01 0.06 -0.14 0.00 21 8 -0.02 0.38 0.00 0.00 0.00 0.00 -0.03 0.10 0.00 31 32 33 A' A" A" Frequencies -- 1332.6726 1356.0068 1410.5025 Red. masses -- 1.4826 1.1680 1.3482 Frc consts -- 1.5514 1.2654 1.5803 IR Inten -- 5.5603 0.8262 21.9818 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.10 0.03 0.08 -0.05 -0.09 0.30 -0.13 -0.18 2 6 0.00 -0.03 -0.01 -0.01 0.01 -0.02 -0.05 0.02 0.10 3 1 -0.06 0.11 0.05 0.03 -0.07 -0.03 0.04 -0.18 -0.38 4 1 0.00 -0.03 0.00 0.06 0.01 -0.02 0.19 0.06 -0.34 5 6 0.03 0.07 0.00 0.00 0.00 0.10 0.00 0.00 -0.07 6 6 -0.04 -0.11 0.00 0.00 0.00 0.03 0.00 0.00 0.01 7 1 0.14 0.40 -0.02 0.17 0.47 0.00 0.00 -0.10 -0.01 8 1 0.14 0.40 0.02 -0.17 -0.47 0.00 0.00 0.10 -0.01 9 6 -0.06 -0.10 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 10 1 0.10 0.47 -0.01 -0.18 -0.42 0.01 0.00 -0.03 0.00 11 1 0.10 0.47 0.01 0.18 0.42 0.01 0.00 0.03 0.00 12 6 0.07 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 13 1 -0.08 -0.05 0.08 -0.04 0.08 0.01 -0.01 0.00 0.00 14 1 -0.08 -0.05 -0.08 0.04 -0.08 0.01 0.01 0.00 0.00 15 1 -0.11 0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.03 16 6 0.00 -0.03 0.01 0.01 -0.01 -0.02 0.05 -0.02 0.10 17 1 -0.06 0.11 -0.05 -0.03 0.07 -0.03 -0.04 0.18 -0.38 18 1 0.01 0.10 -0.03 -0.08 0.05 -0.09 -0.30 0.13 -0.18 19 1 0.00 -0.03 0.00 -0.06 -0.01 -0.02 -0.19 -0.06 -0.34 20 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1412.0951 1422.6799 1425.9419 Red. masses -- 1.5293 1.3037 1.2472 Frc consts -- 1.7967 1.5547 1.4942 IR Inten -- 4.8895 2.4399 19.9985 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.12 -0.08 -0.16 0.05 0.10 0.22 -0.09 -0.15 2 6 -0.01 0.02 0.03 0.03 -0.01 -0.04 -0.05 0.02 0.06 3 1 0.04 -0.11 -0.11 -0.04 0.14 0.19 0.05 -0.19 -0.26 4 1 0.04 0.03 -0.11 -0.17 -0.04 0.17 0.21 0.05 -0.24 5 6 -0.01 -0.04 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 6 6 0.03 0.14 0.00 0.02 0.05 0.00 -0.02 -0.03 0.00 7 1 -0.13 -0.39 0.00 -0.10 -0.13 0.04 0.07 0.10 -0.04 8 1 -0.13 -0.39 0.00 -0.10 -0.13 -0.04 0.07 0.10 0.04 9 6 -0.02 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 10 1 0.09 0.43 0.02 0.04 0.15 0.01 0.02 0.03 -0.01 11 1 0.09 0.43 -0.02 0.04 0.15 -0.01 0.02 0.03 0.01 12 6 0.04 -0.01 0.00 -0.03 0.11 0.00 -0.02 0.08 0.00 13 1 -0.09 0.11 0.11 0.01 -0.42 -0.14 0.02 -0.34 -0.12 14 1 -0.09 0.11 -0.11 0.01 -0.42 0.14 0.02 -0.34 0.12 15 1 -0.11 0.17 0.00 0.30 -0.29 0.00 0.24 -0.24 0.00 16 6 -0.01 0.02 -0.03 0.03 -0.01 0.04 -0.05 0.02 -0.06 17 1 0.04 -0.11 0.11 -0.04 0.14 -0.19 0.05 -0.19 0.26 18 1 0.07 -0.12 0.08 -0.16 0.05 -0.10 0.22 -0.09 0.15 19 1 0.04 0.03 0.11 -0.17 -0.04 -0.17 0.21 0.05 0.24 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A" A' A" Frequencies -- 1483.0968 1490.9932 1497.0986 Red. masses -- 1.0454 1.0713 1.0473 Frc consts -- 1.3548 1.4031 1.3830 IR Inten -- 0.0109 0.2284 1.8365 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.34 0.07 -0.04 -0.19 -0.03 -0.08 0.31 0.14 2 6 0.00 0.04 0.00 0.01 0.01 0.00 -0.03 0.00 -0.02 3 1 0.15 -0.27 0.32 -0.02 0.08 0.10 0.12 -0.31 -0.06 4 1 0.11 0.04 -0.26 -0.16 -0.01 -0.14 0.43 0.05 0.25 5 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.03 0.00 0.39 -0.12 -0.33 0.00 -0.03 0.00 8 1 0.00 0.03 0.00 0.39 -0.12 0.33 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 -0.26 0.06 0.21 0.00 -0.02 0.00 11 1 0.00 0.02 0.00 -0.26 0.06 -0.21 0.00 0.02 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.02 -0.02 0.00 0.05 -0.01 -0.04 -0.04 -0.05 0.01 14 1 0.02 0.02 0.00 0.05 -0.01 0.04 0.04 0.05 0.01 15 1 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 0.10 16 6 0.00 -0.04 0.00 0.01 0.01 0.00 0.03 0.00 -0.02 17 1 -0.15 0.27 0.32 -0.02 0.08 -0.10 -0.12 0.31 -0.06 18 1 0.31 0.34 0.07 -0.04 -0.19 0.03 0.08 -0.31 0.14 19 1 -0.11 -0.04 -0.26 -0.16 -0.01 0.14 -0.43 -0.05 0.25 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 -- 1501.9983 1506.7031 1507.5881 Red. masses -- 1.0510 1.0388 1.0766 Frc consts -- 1.3970 1.3894 1.4417 IR Inten -- 1.6676 8.2773 6.7669 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 0.01 0.02 -0.02 -0.02 0.33 0.15 -0.13 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 3 1 0.02 -0.06 -0.01 -0.02 0.05 0.00 -0.17 0.33 -0.29 4 1 0.07 0.01 0.01 -0.06 -0.01 -0.02 -0.27 -0.05 0.15 5 6 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.06 0.00 6 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 -0.17 0.06 0.15 0.01 0.04 0.00 0.03 -0.02 -0.03 8 1 -0.17 0.06 -0.15 -0.01 -0.04 0.00 0.03 -0.02 0.03 9 6 0.02 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 10 1 -0.27 0.12 0.22 -0.02 0.05 0.00 0.04 -0.02 -0.04 11 1 -0.27 0.12 -0.22 0.02 -0.05 0.00 0.04 -0.02 0.04 12 6 -0.03 -0.01 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 13 1 0.40 -0.02 -0.29 -0.25 -0.43 0.05 0.10 0.00 -0.07 14 1 0.40 -0.02 0.29 0.25 0.43 0.05 0.10 0.00 0.07 15 1 -0.21 0.22 0.00 0.00 0.00 0.69 -0.05 0.05 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 17 1 0.02 -0.06 0.01 0.02 -0.05 0.00 -0.17 0.33 0.29 18 1 -0.01 0.03 -0.01 -0.02 0.02 -0.02 0.33 0.15 0.13 19 1 0.07 0.01 -0.01 0.06 0.01 -0.02 -0.27 -0.05 -0.15 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 -- 1514.9958 1524.3382 3039.7762 Red. masses -- 1.0801 1.0713 1.0586 Frc consts -- 1.4606 1.4666 5.7630 IR Inten -- 1.9570 13.8534 5.8790 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.20 -0.02 -0.03 0.33 0.11 -0.02 0.01 -0.03 2 6 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 0.01 0.01 0.13 0.06 -0.17 -0.10 0.03 0.01 0.00 4 1 -0.09 0.00 -0.17 0.28 0.02 0.28 0.00 -0.03 0.00 5 6 0.01 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.03 0.03 0.00 -0.06 0.02 0.00 7 1 0.07 -0.02 -0.06 0.26 -0.14 -0.23 0.37 -0.10 0.54 8 1 0.07 -0.02 0.06 0.26 -0.14 0.23 0.37 -0.10 -0.54 9 6 -0.07 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 10 1 0.36 -0.06 -0.31 0.08 0.02 -0.07 -0.12 0.03 -0.17 11 1 0.36 -0.06 0.31 0.08 0.02 0.07 -0.12 0.03 0.17 12 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 1 0.29 -0.01 -0.22 0.11 -0.01 -0.08 -0.05 0.01 -0.07 14 1 0.29 -0.01 0.22 0.11 -0.01 0.08 -0.05 0.01 0.07 15 1 -0.16 0.16 0.00 -0.06 0.06 0.00 0.07 0.05 0.00 16 6 0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 17 1 0.01 0.01 -0.13 0.06 -0.17 0.10 0.03 0.01 0.00 18 1 -0.08 -0.20 0.02 -0.03 0.33 -0.11 -0.02 0.01 0.03 19 1 -0.09 0.00 0.17 0.28 0.02 -0.28 0.00 -0.03 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A' A" Frequencies -- 3044.6622 3053.0057 3059.0696 Red. masses -- 1.0367 1.0590 1.0360 Frc consts -- 5.6620 5.8159 5.7120 IR Inten -- 28.6584 32.0105 16.4259 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.02 -0.01 0.04 0.24 -0.13 0.37 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 3 1 0.00 0.00 0.00 -0.07 -0.03 0.00 -0.36 -0.17 0.00 4 1 0.00 -0.01 0.00 0.00 0.04 0.00 -0.04 0.35 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.04 -0.01 0.06 0.12 -0.04 0.18 0.00 0.00 0.01 8 1 0.04 -0.01 -0.06 0.12 -0.04 -0.18 0.00 0.00 0.01 9 6 0.01 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 10 1 -0.04 0.01 -0.06 0.37 -0.09 0.54 -0.04 0.01 -0.05 11 1 -0.04 0.01 0.06 0.37 -0.09 -0.54 0.04 -0.01 -0.05 12 6 -0.02 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.10 0.50 0.01 0.00 0.01 0.01 0.00 0.01 14 1 0.34 -0.10 -0.50 0.01 0.00 -0.01 -0.01 0.00 0.01 15 1 -0.38 -0.31 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 17 1 0.00 0.00 0.00 -0.07 -0.03 0.00 0.36 0.17 0.00 18 1 0.00 0.00 0.01 0.02 -0.01 -0.04 -0.24 0.13 0.37 19 1 0.00 -0.01 0.00 0.00 0.04 0.00 0.04 -0.35 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A" A" Frequencies -- 3063.1772 3075.2556 3095.4106 Red. masses -- 1.0369 1.1015 1.1039 Frc consts -- 5.7322 6.1375 6.2317 IR Inten -- 7.0453 0.5981 15.0241 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.13 0.38 -0.03 0.02 -0.05 0.01 -0.01 0.03 2 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.34 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.35 0.00 0.01 -0.03 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 7 1 0.02 -0.01 0.02 0.30 -0.09 0.41 0.27 -0.07 0.37 8 1 0.02 -0.01 -0.02 -0.30 0.09 0.41 -0.27 0.07 0.37 9 6 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 10 1 -0.06 0.02 -0.08 -0.26 0.07 -0.36 0.24 -0.06 0.33 11 1 -0.06 0.02 0.08 0.26 -0.07 -0.36 -0.24 0.06 0.33 12 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 13 1 0.00 0.00 0.00 0.08 -0.02 0.11 -0.19 0.06 -0.26 14 1 0.00 0.00 0.00 -0.08 0.02 0.11 0.19 -0.06 -0.26 15 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.34 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 -0.13 -0.38 0.03 -0.02 -0.05 -0.01 0.01 0.03 19 1 -0.04 0.35 0.00 -0.01 0.03 0.00 0.00 -0.04 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 3118.3386 3124.2901 3137.8963 Red. masses -- 1.1034 1.1016 1.1024 Frc consts -- 6.3219 6.3353 6.3954 IR Inten -- 59.9352 30.1709 7.5022 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.03 -0.01 0.01 -0.01 0.24 -0.14 0.39 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.03 3 1 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.46 0.22 -0.01 4 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.02 -0.11 0.01 0.00 0.01 0.01 0.00 0.01 8 1 0.08 -0.02 -0.11 0.01 0.00 -0.01 -0.01 0.00 0.01 9 6 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 10 1 -0.19 0.05 -0.26 0.04 -0.01 0.06 -0.03 0.01 -0.04 11 1 0.19 -0.05 -0.26 0.04 -0.01 -0.06 0.03 -0.01 -0.04 12 6 0.00 0.00 0.08 -0.08 -0.04 0.00 0.00 0.00 0.00 13 1 -0.35 0.11 -0.49 0.18 -0.07 0.29 -0.01 0.00 -0.02 14 1 0.35 -0.11 -0.49 0.18 -0.07 -0.29 0.01 0.00 -0.02 15 1 0.00 0.00 0.02 0.66 0.55 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.03 17 1 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.46 -0.22 -0.01 18 1 0.02 -0.01 -0.03 -0.01 0.01 0.01 -0.24 0.14 0.39 19 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -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 55 56 57 A' A" A' Frequencies -- 3141.0691 3148.3260 3152.1285 Red. masses -- 1.1019 1.1025 1.1018 Frc consts -- 6.4053 6.4387 6.4500 IR Inten -- 25.1060 1.5169 16.9294 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.14 0.40 -0.11 0.05 -0.17 -0.08 0.04 -0.13 2 6 -0.06 0.01 -0.03 -0.01 -0.06 0.01 -0.01 -0.06 0.01 3 1 0.43 0.21 -0.01 0.27 0.12 0.00 0.32 0.14 0.00 4 1 0.01 -0.16 -0.01 -0.07 0.60 0.01 -0.07 0.58 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.00 0.02 -0.02 0.00 -0.03 0.01 0.00 0.01 11 1 0.02 0.00 -0.02 0.02 0.00 -0.03 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 0.01 0.03 0.01 0.06 0.01 -0.01 -0.06 -0.01 17 1 0.43 0.21 0.01 -0.27 -0.12 0.00 0.32 0.14 0.00 18 1 0.25 -0.14 -0.40 0.11 -0.05 -0.17 -0.08 0.04 0.13 19 1 0.01 -0.16 0.01 0.07 -0.60 0.01 -0.07 0.58 -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 ------------------- - 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 -- 459.131781712.841281752.79411 X 0.23174 0.97278 0.00000 Y 0.97278 -0.23174 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18865 0.05057 0.04941 Rotational constants (GHZ): 3.93077 1.05365 1.02964 Zero-point vibrational energy 486814.1 (Joules/Mol) 116.35136 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.73 133.29 185.02 228.26 327.60 (Kelvin) 358.20 364.23 440.16 464.05 493.61 568.66 610.23 649.88 886.63 1085.95 1106.64 1182.94 1273.49 1349.62 1370.63 1455.14 1455.35 1541.21 1565.24 1608.99 1691.83 1779.29 1832.49 1884.30 1888.70 1917.42 1950.99 2029.40 2031.69 2046.92 2051.61 2133.84 2145.20 2153.99 2161.04 2167.81 2169.08 2179.74 2193.18 4373.55 4380.58 4392.59 4401.31 4407.22 4424.60 4453.60 4486.59 4495.15 4514.73 4519.29 4529.73 4535.20 Zero-point correction= 0.185418 (Hartree/Particle) Thermal correction to Energy= 0.195520 Thermal correction to Enthalpy= 0.196464 Thermal correction to Gibbs Free Energy= 0.149760 Sum of electronic and zero-point Energies= -386.638827 Sum of electronic and thermal Energies= -386.628724 Sum of electronic and thermal Enthalpies= -386.627780 Sum of electronic and thermal Free Energies= -386.674485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.691 36.305 98.299 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.713 Vibrational 120.913 30.343 28.020 Vibration 1 0.595 1.977 4.796 Vibration 2 0.602 1.954 3.603 Vibration 3 0.611 1.925 2.967 Vibration 4 0.621 1.893 2.566 Vibration 5 0.651 1.799 1.897 Vibration 6 0.662 1.764 1.738 Vibration 7 0.664 1.757 1.709 Vibration 8 0.696 1.662 1.384 Vibration 9 0.708 1.630 1.297 Vibration 10 0.722 1.589 1.198 Vibration 11 0.762 1.480 0.980 Vibration 12 0.786 1.418 0.878 Vibration 13 0.810 1.357 0.791 Vibration 14 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.130472D-68 -68.884483 -158.612383 Total V=0 0.252091D+17 16.401557 37.765980 Vib (Bot) 0.311677D-82 -82.506295 -189.977766 Vib (Bot) 1 0.408939D+01 0.611658 1.408396 Vib (Bot) 2 0.221829D+01 0.346018 0.796736 Vib (Bot) 3 0.158589D+01 0.200274 0.461149 Vib (Bot) 4 0.127480D+01 0.105443 0.242792 Vib (Bot) 5 0.865889D+00 -0.062538 -0.143999 Vib (Bot) 6 0.784337D+00 -0.105497 -0.242916 Vib (Bot) 7 0.769806D+00 -0.113619 -0.261617 Vib (Bot) 8 0.619560D+00 -0.207917 -0.478747 Vib (Bot) 9 0.581948D+00 -0.235116 -0.541375 Vib (Bot) 10 0.540185D+00 -0.267457 -0.615843 Vib (Bot) 11 0.452520D+00 -0.344363 -0.792924 Vib (Bot) 12 0.412687D+00 -0.384379 -0.885066 Vib (Bot) 13 0.379135D+00 -0.421206 -0.969863 Vib (Bot) 14 0.238253D+00 -0.622961 -1.434421 Vib (V=0) 0.602205D+03 2.779744 6.400597 Vib (V=0) 1 0.461984D+01 0.664627 1.530361 Vib (V=0) 2 0.277394D+01 0.443097 1.020269 Vib (V=0) 3 0.216285D+01 0.335026 0.771426 Vib (V=0) 4 0.186935D+01 0.271691 0.625592 Vib (V=0) 5 0.149988D+01 0.176057 0.405386 Vib (V=0) 6 0.143015D+01 0.155383 0.357782 Vib (V=0) 7 0.141793D+01 0.151656 0.349200 Vib (V=0) 8 0.129615D+01 0.112655 0.259398 Vib (V=0) 9 0.126724D+01 0.102860 0.236844 Vib (V=0) 10 0.123607D+01 0.092043 0.211938 Vib (V=0) 11 0.117437D+01 0.069805 0.160731 Vib (V=0) 12 0.114831D+01 0.060060 0.138294 Vib (V=0) 13 0.112749D+01 0.052113 0.119994 Vib (V=0) 14 0.105386D+01 0.022784 0.052463 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.420280D+06 5.623539 12.948677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003938 0.000009628 -0.000019167 2 6 -0.000027123 0.000040351 0.000020117 3 1 0.000050296 0.000013468 -0.000014708 4 1 0.000008346 -0.000027089 0.000000483 5 6 0.000148500 0.000071029 0.000000000 6 6 -0.000005860 -0.000035823 0.000000000 7 1 -0.000019894 -0.000003500 -0.000024341 8 1 -0.000019894 -0.000003500 0.000024341 9 6 0.000019975 -0.000018780 0.000000000 10 1 0.000029308 -0.000025136 0.000030455 11 1 0.000029308 -0.000025136 -0.000030455 12 6 -0.000013123 -0.000009766 0.000000000 13 1 -0.000020403 0.000017795 -0.000025390 14 1 -0.000020403 0.000017795 0.000025390 15 1 0.000016637 0.000004294 0.000000000 16 6 -0.000027123 0.000040351 -0.000020117 17 1 0.000050296 0.000013468 0.000014708 18 1 -0.000003938 0.000009628 0.000019167 19 1 0.000008346 -0.000027089 -0.000000483 20 8 -0.000196438 -0.000307279 0.000000000 21 8 -0.000002874 0.000245292 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307279 RMS 0.000062546 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245060 RMS 0.000037769 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 --- 0.00070 0.00174 0.00251 0.00294 0.00421 Eigenvalues --- 0.00769 0.03489 0.03594 0.03883 0.03902 Eigenvalues --- 0.04173 0.04443 0.04493 0.04536 0.04576 Eigenvalues --- 0.04582 0.04657 0.06864 0.07019 0.07083 Eigenvalues --- 0.07587 0.10009 0.12223 0.12257 0.12576 Eigenvalues --- 0.12750 0.13363 0.13683 0.13861 0.14642 Eigenvalues --- 0.14715 0.16045 0.18151 0.18357 0.20089 Eigenvalues --- 0.21488 0.23061 0.28241 0.28879 0.29841 Eigenvalues --- 0.31570 0.32947 0.33020 0.33257 0.33687 Eigenvalues --- 0.33756 0.33918 0.34122 0.34131 0.34226 Eigenvalues --- 0.34457 0.34686 0.34744 0.34948 0.34964 Eigenvalues --- 0.37132 0.53682 Angle between quadratic step and forces= 30.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029183 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00002 0.00000 -0.00006 -0.00006 2.05959 R2 2.05795 -0.00005 0.00000 -0.00015 -0.00015 2.05780 R3 2.05650 -0.00003 0.00000 -0.00009 -0.00009 2.05641 R4 2.86864 -0.00001 0.00000 0.00007 0.00007 2.86871 R5 2.88270 0.00008 0.00000 0.00027 0.00027 2.88297 R6 2.86864 -0.00001 0.00000 0.00007 0.00007 2.86871 R7 2.80815 -0.00021 0.00000 -0.00109 -0.00109 2.80705 R8 2.06573 -0.00003 0.00000 -0.00008 -0.00008 2.06565 R9 2.06573 -0.00003 0.00000 -0.00008 -0.00008 2.06565 R10 2.88222 -0.00001 0.00000 -0.00011 -0.00011 2.88211 R11 2.06335 -0.00005 0.00000 -0.00012 -0.00012 2.06323 R12 2.06335 -0.00005 0.00000 -0.00012 -0.00012 2.06323 R13 2.87905 -0.00004 0.00000 -0.00010 -0.00010 2.87895 R14 2.06193 -0.00004 0.00000 -0.00010 -0.00010 2.06183 R15 2.06193 -0.00004 0.00000 -0.00010 -0.00010 2.06183 R16 2.05913 -0.00002 0.00000 -0.00005 -0.00005 2.05908 R17 2.05795 -0.00005 0.00000 -0.00015 -0.00015 2.05780 R18 2.05965 -0.00002 0.00000 -0.00006 -0.00006 2.05959 R19 2.05650 -0.00003 0.00000 -0.00009 -0.00009 2.05641 R20 2.44957 0.00025 0.00000 0.00057 0.00057 2.45014 A1 1.89591 0.00001 0.00000 0.00010 0.00010 1.89601 A2 1.90128 0.00000 0.00000 -0.00002 -0.00002 1.90126 A3 1.93418 0.00000 0.00000 -0.00004 -0.00004 1.93414 A4 1.89063 0.00001 0.00000 0.00012 0.00012 1.89075 A5 1.92042 -0.00002 0.00000 -0.00010 -0.00010 1.92032 A6 1.92063 0.00000 0.00000 -0.00004 -0.00004 1.92059 A7 1.97627 0.00002 0.00000 0.00003 0.00003 1.97630 A8 1.95825 -0.00002 0.00000 -0.00017 -0.00017 1.95808 A9 1.88242 -0.00001 0.00000 0.00005 0.00005 1.88248 A10 1.97627 0.00002 0.00000 0.00003 0.00003 1.97630 A11 1.77398 0.00000 0.00000 0.00003 0.00003 1.77401 A12 1.88242 -0.00001 0.00000 0.00005 0.00005 1.88248 A13 1.88705 -0.00002 0.00000 -0.00006 -0.00006 1.88699 A14 1.88705 -0.00002 0.00000 -0.00006 -0.00006 1.88699 A15 2.00921 0.00009 0.00000 0.00040 0.00040 2.00961 A16 1.86082 0.00001 0.00000 -0.00007 -0.00007 1.86075 A17 1.90700 -0.00003 0.00000 -0.00012 -0.00012 1.90688 A18 1.90700 -0.00003 0.00000 -0.00012 -0.00012 1.90688 A19 1.91818 0.00000 0.00000 0.00005 0.00005 1.91822 A20 1.91818 0.00000 0.00000 0.00005 0.00005 1.91822 A21 1.95069 0.00003 0.00000 0.00007 0.00007 1.95076 A22 1.86046 0.00001 0.00000 0.00008 0.00008 1.86055 A23 1.90704 -0.00002 0.00000 -0.00012 -0.00012 1.90692 A24 1.90704 -0.00002 0.00000 -0.00012 -0.00012 1.90692 A25 1.93741 -0.00001 0.00000 -0.00007 -0.00007 1.93733 A26 1.93741 -0.00001 0.00000 -0.00007 -0.00007 1.93733 A27 1.94176 0.00001 0.00000 0.00007 0.00007 1.94182 A28 1.87882 0.00001 0.00000 0.00004 0.00004 1.87886 A29 1.88296 0.00000 0.00000 0.00002 0.00002 1.88298 A30 1.88296 0.00000 0.00000 0.00002 0.00002 1.88298 A31 1.92042 -0.00002 0.00000 -0.00010 -0.00010 1.92032 A32 1.93418 0.00000 0.00000 -0.00004 -0.00004 1.93414 A33 1.92063 0.00000 0.00000 -0.00004 -0.00004 1.92059 A34 1.89591 0.00001 0.00000 0.00010 0.00010 1.89601 A35 1.89063 0.00001 0.00000 0.00012 0.00012 1.89075 A36 1.90128 0.00000 0.00000 -0.00002 -0.00002 1.90126 A37 1.98238 -0.00004 0.00000 -0.00007 -0.00007 1.98230 D1 0.87734 -0.00001 0.00000 0.00013 0.00013 0.87747 D2 3.14108 0.00002 0.00000 0.00005 0.00005 3.14113 D3 -1.07137 -0.00001 0.00000 0.00005 0.00005 -1.07133 D4 -1.21982 -0.00001 0.00000 0.00011 0.00011 -1.21971 D5 1.04392 0.00001 0.00000 0.00002 0.00002 1.04394 D6 3.11465 -0.00001 0.00000 0.00002 0.00002 3.11468 D7 2.98134 -0.00001 0.00000 0.00005 0.00005 2.98139 D8 -1.03810 0.00001 0.00000 -0.00004 -0.00004 -1.03814 D9 1.03263 -0.00001 0.00000 -0.00004 -0.00004 1.03259 D10 -1.01015 0.00000 0.00000 -0.00017 -0.00017 -1.01032 D11 -3.01846 0.00001 0.00000 -0.00002 -0.00002 -3.01848 D12 1.12729 0.00000 0.00000 -0.00009 -0.00009 1.12719 D13 3.01846 -0.00001 0.00000 0.00002 0.00002 3.01848 D14 1.01015 0.00000 0.00000 0.00017 0.00017 1.01032 D15 -1.12729 0.00000 0.00000 0.00009 0.00009 -1.12719 D16 1.00415 0.00000 0.00000 -0.00007 -0.00007 1.00408 D17 -1.00415 0.00000 0.00000 0.00007 0.00007 -1.00408 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04392 -0.00001 0.00000 -0.00002 -0.00002 -1.04394 D20 -3.14108 -0.00002 0.00000 -0.00005 -0.00005 -3.14113 D21 1.03810 -0.00001 0.00000 0.00004 0.00004 1.03814 D22 1.21982 0.00001 0.00000 -0.00011 -0.00011 1.21971 D23 -0.87734 0.00001 0.00000 -0.00013 -0.00013 -0.87747 D24 -2.98134 0.00001 0.00000 -0.00005 -0.00005 -2.98139 D25 -3.11465 0.00001 0.00000 -0.00002 -0.00002 -3.11468 D26 1.07137 0.00001 0.00000 -0.00005 -0.00005 1.07133 D27 -1.03263 0.00001 0.00000 0.00004 0.00004 -1.03259 D28 -1.05929 0.00001 0.00000 0.00007 0.00007 -1.05922 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.05929 -0.00001 0.00000 -0.00007 -0.00007 1.05922 D31 1.02112 0.00001 0.00000 0.00008 0.00008 1.02120 D32 -1.02112 -0.00001 0.00000 -0.00008 -0.00008 -1.02120 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.13536 0.00002 0.00000 0.00018 0.00018 -3.13518 D35 1.10559 0.00001 0.00000 0.00003 0.00003 1.10562 D36 -1.01489 0.00001 0.00000 0.00011 0.00011 -1.01478 D37 -1.10559 -0.00001 0.00000 -0.00003 -0.00003 -1.10562 D38 3.13536 -0.00002 0.00000 -0.00018 -0.00018 3.13518 D39 1.01489 -0.00001 0.00000 -0.00011 -0.00011 1.01478 D40 1.04449 0.00000 0.00000 -0.00002 -0.00002 1.04447 D41 -1.04449 0.00000 0.00000 0.00002 0.00002 -1.04447 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.11180 0.00000 0.00000 0.00000 0.00000 -3.11180 D44 1.08240 0.00001 0.00000 0.00004 0.00004 1.08245 D45 -1.01470 0.00000 0.00000 0.00002 0.00002 -1.01468 D46 -1.08240 -0.00001 0.00000 -0.00004 -0.00004 -1.08245 D47 3.11180 0.00000 0.00000 0.00000 0.00000 3.11180 D48 1.01470 0.00000 0.00000 -0.00002 -0.00002 1.01468 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-2.590026D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.518 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5255 -DE/DX = 0.0001 ! ! R6 R(5,16) 1.518 -DE/DX = 0.0 ! ! R7 R(5,20) 1.486 -DE/DX = -0.0002 ! ! R8 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5252 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5235 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(16,17) 1.089 -DE/DX = -0.0001 ! ! R18 R(16,18) 1.0899 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0883 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2963 -DE/DX = 0.0002 ! ! A1 A(1,2,3) 108.6279 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9353 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8205 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.325 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0317 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0442 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.2321 -DE/DX = 0.0 ! ! A8 A(2,5,16) 112.1996 -DE/DX = 0.0 ! ! A9 A(2,5,20) 107.855 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.2321 -DE/DX = 0.0 ! ! A11 A(6,5,20) 101.6417 -DE/DX = 0.0 ! ! A12 A(16,5,20) 107.855 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1201 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.1201 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.1194 -DE/DX = 0.0001 ! ! A16 A(7,6,8) 106.6173 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.263 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.263 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.9035 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.9035 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.7666 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5968 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2653 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2653 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0052 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0052 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2544 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6486 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8857 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8857 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.0317 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.8205 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.0442 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.6279 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.325 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.9353 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.5818 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.2678 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 179.9707 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -61.3852 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.8904 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 59.8125 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 178.4566 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.8182 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -59.4789 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 59.1652 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -57.8775 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -172.9451 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 64.5887 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 172.9451 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 57.8775 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -64.5887 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 57.5338 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -57.5338 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -59.8125 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) -179.9707 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 59.4789 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 69.8904 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -50.2678 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -170.8182 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) -178.4566 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 61.3852 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -59.1652 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -60.6931 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 180.0 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 60.6931 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 58.5057 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -58.5057 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 180.0 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -179.643 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 63.3455 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -58.1488 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -63.3455 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.643 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 58.1488 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 59.845 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -59.845 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 180.0 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -178.2928 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 62.0172 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -58.1378 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -62.0172 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 178.2928 -DE/DX = 0.0 ! ! 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AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 3 days 18 hours 58 minutes 13.9 seconds. File lengths (MBytes): RWF= 850 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 19:49:58 2018.