Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224577/Gau-111022.inp" -scrdir="/scratch/7224577/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 111027. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r023.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 1.19658 -2.65698 -0.11362 6 1.76847 -1.76811 0.17768 1 2.05795 -1.86712 1.23076 1 2.67629 -1.72792 -0.43046 6 0.92896 -0.51076 -0.03378 1 0.5985 -0.4501 -1.07942 6 -0.27454 -0.44925 0.91831 1 0.07706 -0.13735 1.91093 1 -0.67419 -1.46314 1.03236 6 -1.44163 0.45503 0.51183 1 -2.2338 0.36446 1.26218 6 -1.12903 1.91681 0.23209 1 -0.43799 2.02385 -0.6084 1 -0.65886 2.36835 1.11148 1 -2.04851 2.46571 0.00387 8 1.68948 0.67813 0.26511 8 2.76605 0.77356 -0.715 1 2.53995 1.62274 -1.13577 8 -2.04381 -0.05604 -0.74311 8 -2.68751 -1.19624 -0.5596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(2,3) 1.0966 estimate D2E/DX2 ! ! R3 R(2,4) 1.0934 estimate D2E/DX2 ! ! R4 R(2,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.0983 estimate D2E/DX2 ! ! R6 R(5,7) 1.5358 estimate D2E/DX2 ! ! R7 R(5,16) 1.4426 estimate D2E/DX2 ! ! R8 R(7,8) 1.0983 estimate D2E/DX2 ! ! R9 R(7,9) 1.0958 estimate D2E/DX2 ! ! R10 R(7,10) 1.5314 estimate D2E/DX2 ! ! R11 R(10,11) 1.0949 estimate D2E/DX2 ! ! R12 R(10,12) 1.5208 estimate D2E/DX2 ! ! R13 R(10,19) 1.4828 estimate D2E/DX2 ! ! R14 R(12,13) 1.0934 estimate D2E/DX2 ! ! R15 R(12,14) 1.0947 estimate D2E/DX2 ! ! R16 R(12,15) 1.0949 estimate D2E/DX2 ! ! R17 R(16,17) 1.459 estimate D2E/DX2 ! ! R18 R(17,18) 0.9743 estimate D2E/DX2 ! ! R19 R(19,20) 1.3221 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6413 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3669 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1276 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5566 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6433 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4428 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0499 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.2136 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.1104 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.6233 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.08 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.576 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.7114 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.2567 estimate D2E/DX2 ! ! A15 A(5,7,10) 117.1503 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.5869 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.4324 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.2203 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.7031 estimate D2E/DX2 ! ! A20 A(7,10,12) 117.372 estimate D2E/DX2 ! ! A21 A(7,10,19) 109.307 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.75 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.9323 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.016 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.4334 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6942 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.3404 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.8005 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.7518 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7448 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.6808 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.1299 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1777 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -56.79 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 66.8548 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -176.462 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -176.9133 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -53.2685 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.4146 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.864 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -173.4912 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.808 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 77.5783 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -37.8326 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -159.1323 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -159.0982 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 85.4909 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -35.8089 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -42.9635 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -158.3744 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 80.3258 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 65.5239 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -55.3152 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -173.2023 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 177.781 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -55.6011 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 63.7735 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -58.7873 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 67.8306 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -172.7948 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 55.9417 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -177.4404 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -58.0658 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 62.0179 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -57.279 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.0616 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -172.3704 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 68.3327 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -51.4499 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -59.6072 estimate D2E/DX2 ! ! D38 D(19,10,12,14) -178.904 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 61.3134 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 69.9343 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -46.4938 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -163.3129 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 118.8842 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.196583 -2.656984 -0.113616 2 6 0 1.768465 -1.768108 0.177680 3 1 0 2.057949 -1.867116 1.230763 4 1 0 2.676288 -1.727922 -0.430457 5 6 0 0.928957 -0.510764 -0.033777 6 1 0 0.598502 -0.450097 -1.079416 7 6 0 -0.274537 -0.449253 0.918313 8 1 0 0.077061 -0.137345 1.910928 9 1 0 -0.674188 -1.463144 1.032365 10 6 0 -1.441634 0.455026 0.511833 11 1 0 -2.233799 0.364463 1.262179 12 6 0 -1.129033 1.916813 0.232089 13 1 0 -0.437990 2.023847 -0.608398 14 1 0 -0.658862 2.368346 1.111479 15 1 0 -2.048508 2.465712 0.003873 16 8 0 1.689476 0.678130 0.265111 17 8 0 2.766054 0.773555 -0.714998 18 1 0 2.539955 1.622744 -1.135770 19 8 0 -2.043811 -0.056041 -0.743109 20 8 0 -2.687506 -1.196243 -0.559599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096359 0.000000 3 H 1.781347 1.096625 0.000000 4 H 1.775689 1.093430 1.778024 0.000000 5 C 2.164315 1.526565 2.171031 2.166101 0.000000 6 H 2.482100 2.164776 3.078125 2.524119 1.098290 7 C 2.846603 2.542002 2.747445 3.487340 1.535792 8 H 3.420627 2.919655 2.716367 3.842916 2.155701 9 H 2.497661 2.605771 2.768958 3.665467 2.147967 10 C 4.127467 3.919020 4.261019 4.755045 2.617278 11 H 4.773832 4.662844 4.837358 5.599290 3.528250 12 C 5.142725 4.687974 5.047011 5.310699 3.193609 13 H 4.982652 4.457049 4.975120 4.879156 2.936492 14 H 5.495223 4.886118 5.033332 5.502745 3.481674 15 H 6.065182 5.703045 6.094395 6.332370 4.210240 16 O 3.392545 2.449074 2.747095 2.691969 1.442634 17 O 3.820144 2.872648 3.355673 2.519208 2.342747 18 H 4.600600 3.717287 4.244047 3.426808 2.891636 19 O 4.202537 4.279308 4.899041 5.017198 3.089866 20 O 4.173585 4.552613 5.116132 5.391627 3.718222 6 7 8 9 10 6 H 0.000000 7 C 2.180165 0.000000 8 H 3.051536 1.098268 0.000000 9 H 2.665637 1.095766 1.758974 0.000000 10 C 2.741072 1.531359 2.148210 2.130564 0.000000 11 H 3.764107 2.149206 2.452093 2.413576 1.094873 12 C 3.210403 2.607553 2.914229 3.503061 1.520788 13 H 2.723338 2.910977 3.359022 3.860958 2.173343 14 H 3.784786 2.850243 2.731152 3.832337 2.152464 15 H 4.084375 3.532732 3.864040 4.287477 2.160828 16 O 2.066609 2.356907 2.444094 3.280342 3.148729 17 O 2.515632 3.661715 3.867287 4.459974 4.394453 18 H 2.840614 4.053862 4.294896 4.955222 4.464439 19 O 2.692620 2.458713 3.398326 2.647284 1.482797 20 O 3.409515 2.926540 3.855853 2.580511 2.329561 11 12 13 14 15 11 H 0.000000 12 C 2.165960 0.000000 13 H 3.078562 1.093350 0.000000 14 H 2.553171 1.094655 1.767892 0.000000 15 H 2.456199 1.094900 1.778732 1.779715 0.000000 16 O 4.060125 3.078867 2.664598 3.014608 4.151653 17 O 5.392135 4.168419 3.441002 4.196359 5.153657 18 H 5.488366 3.926702 3.050764 3.979759 4.802434 19 O 2.057693 2.383271 2.631110 3.351900 2.630065 20 O 2.441419 3.570256 3.928318 4.428791 3.759752 16 17 18 19 20 16 O 0.000000 17 O 1.459020 0.000000 18 H 1.891581 0.974316 0.000000 19 O 3.936108 4.880965 4.897286 0.000000 20 O 4.832328 5.800480 5.966993 1.322150 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.196583 -2.656984 -0.113616 2 6 0 1.768465 -1.768108 0.177680 3 1 0 2.057949 -1.867116 1.230763 4 1 0 2.676288 -1.727922 -0.430457 5 6 0 0.928957 -0.510764 -0.033777 6 1 0 0.598502 -0.450097 -1.079416 7 6 0 -0.274537 -0.449253 0.918313 8 1 0 0.077061 -0.137345 1.910928 9 1 0 -0.674188 -1.463144 1.032365 10 6 0 -1.441634 0.455026 0.511833 11 1 0 -2.233799 0.364463 1.262179 12 6 0 -1.129033 1.916813 0.232089 13 1 0 -0.437990 2.023847 -0.608398 14 1 0 -0.658862 2.368346 1.111479 15 1 0 -2.048508 2.465712 0.003873 16 8 0 1.689476 0.678130 0.265111 17 8 0 2.766054 0.773555 -0.714998 18 1 0 2.539955 1.622744 -1.135770 19 8 0 -2.043811 -0.056041 -0.743109 20 8 0 -2.687506 -1.196243 -0.559599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3732492 0.9724165 0.7973491 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 494.3787431622 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 494.3668046132 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.60D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862885555 A.U. after 19 cycles NFock= 19 Conv=0.82D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37217 -19.32623 -19.31899 -19.31681 -10.36571 Alpha occ. eigenvalues -- -10.35391 -10.30714 -10.29582 -10.28086 -1.29278 Alpha occ. eigenvalues -- -1.22470 -1.02731 -0.99048 -0.88720 -0.85035 Alpha occ. eigenvalues -- -0.80311 -0.72461 -0.67985 -0.62664 -0.61776 Alpha occ. eigenvalues -- -0.60155 -0.58570 -0.57413 -0.54204 -0.53407 Alpha occ. eigenvalues -- -0.49962 -0.49607 -0.48925 -0.48576 -0.47515 Alpha occ. eigenvalues -- -0.45786 -0.44645 -0.42244 -0.40169 -0.37157 Alpha occ. eigenvalues -- -0.36934 -0.35891 Alpha virt. eigenvalues -- 0.02784 0.03276 0.03749 0.04523 0.05067 Alpha virt. eigenvalues -- 0.05465 0.05743 0.06109 0.07771 0.07896 Alpha virt. eigenvalues -- 0.08015 0.08741 0.09979 0.10416 0.10704 Alpha virt. eigenvalues -- 0.11474 0.11842 0.12501 0.13018 0.13219 Alpha virt. eigenvalues -- 0.13526 0.13736 0.14043 0.14187 0.14998 Alpha virt. eigenvalues -- 0.15413 0.15541 0.16069 0.16601 0.17877 Alpha virt. eigenvalues -- 0.18068 0.19013 0.19123 0.19656 0.20636 Alpha virt. eigenvalues -- 0.20890 0.21160 0.21734 0.21852 0.22401 Alpha virt. eigenvalues -- 0.23082 0.23464 0.24732 0.24870 0.25008 Alpha virt. eigenvalues -- 0.25765 0.26307 0.26877 0.27338 0.27740 Alpha virt. eigenvalues -- 0.28260 0.28421 0.29009 0.29422 0.30441 Alpha virt. eigenvalues -- 0.30876 0.31151 0.31864 0.32308 0.32541 Alpha virt. eigenvalues -- 0.33392 0.34528 0.34744 0.35160 0.35301 Alpha virt. eigenvalues -- 0.35796 0.36664 0.36771 0.37140 0.37777 Alpha virt. eigenvalues -- 0.38243 0.38620 0.39177 0.39624 0.40005 Alpha virt. eigenvalues -- 0.40190 0.40891 0.41083 0.41682 0.42131 Alpha virt. eigenvalues -- 0.42868 0.43179 0.43557 0.44447 0.44537 Alpha virt. eigenvalues -- 0.44844 0.45384 0.46016 0.46161 0.46953 Alpha virt. eigenvalues -- 0.47621 0.47897 0.48544 0.49129 0.49800 Alpha virt. eigenvalues -- 0.50446 0.50754 0.51539 0.51668 0.52248 Alpha virt. eigenvalues -- 0.52831 0.53370 0.53940 0.54685 0.55504 Alpha virt. eigenvalues -- 0.55715 0.56152 0.56538 0.56807 0.57809 Alpha virt. eigenvalues -- 0.59163 0.59684 0.59961 0.60263 0.61259 Alpha virt. eigenvalues -- 0.61368 0.62285 0.62739 0.63813 0.64882 Alpha virt. eigenvalues -- 0.65184 0.66297 0.67056 0.68620 0.69269 Alpha virt. eigenvalues -- 0.70459 0.71224 0.72047 0.72367 0.73050 Alpha virt. eigenvalues -- 0.73488 0.74295 0.74975 0.75628 0.76368 Alpha virt. eigenvalues -- 0.76991 0.77625 0.79081 0.79408 0.79680 Alpha virt. eigenvalues -- 0.80155 0.80646 0.81389 0.81830 0.82284 Alpha virt. eigenvalues -- 0.83237 0.83813 0.84250 0.84717 0.85419 Alpha virt. eigenvalues -- 0.86271 0.86655 0.87476 0.87779 0.88373 Alpha virt. eigenvalues -- 0.88709 0.89618 0.90604 0.91051 0.91099 Alpha virt. eigenvalues -- 0.92365 0.93040 0.93170 0.94398 0.94842 Alpha virt. eigenvalues -- 0.95333 0.95569 0.96553 0.97229 0.97470 Alpha virt. eigenvalues -- 0.97840 0.98066 0.99364 0.99877 1.00676 Alpha virt. eigenvalues -- 1.01206 1.01399 1.02587 1.03014 1.03730 Alpha virt. eigenvalues -- 1.04103 1.05336 1.05841 1.06316 1.06849 Alpha virt. eigenvalues -- 1.07411 1.08341 1.08536 1.09752 1.10703 Alpha virt. eigenvalues -- 1.10974 1.12526 1.12815 1.13754 1.14326 Alpha virt. eigenvalues -- 1.14902 1.15035 1.16695 1.17093 1.17743 Alpha virt. eigenvalues -- 1.18454 1.18660 1.18990 1.19297 1.20460 Alpha virt. eigenvalues -- 1.21674 1.22695 1.23504 1.24247 1.24992 Alpha virt. eigenvalues -- 1.25666 1.26614 1.27917 1.28387 1.29257 Alpha virt. eigenvalues -- 1.30327 1.31326 1.32094 1.32733 1.33196 Alpha virt. eigenvalues -- 1.34437 1.35170 1.35576 1.37032 1.37612 Alpha virt. eigenvalues -- 1.38613 1.39425 1.40277 1.41287 1.41998 Alpha virt. eigenvalues -- 1.43485 1.44170 1.44487 1.45798 1.45906 Alpha virt. eigenvalues -- 1.46399 1.47976 1.48037 1.49281 1.49787 Alpha virt. eigenvalues -- 1.49953 1.50651 1.51188 1.52501 1.52938 Alpha virt. eigenvalues -- 1.53318 1.55194 1.55568 1.56401 1.57202 Alpha virt. eigenvalues -- 1.57504 1.58142 1.58708 1.59834 1.60627 Alpha virt. eigenvalues -- 1.61334 1.61507 1.62304 1.62993 1.63791 Alpha virt. eigenvalues -- 1.64999 1.65834 1.65907 1.67284 1.67668 Alpha virt. eigenvalues -- 1.68021 1.69190 1.70971 1.71221 1.71923 Alpha virt. eigenvalues -- 1.72684 1.73572 1.74342 1.75256 1.76456 Alpha virt. eigenvalues -- 1.76558 1.77370 1.78684 1.79616 1.80231 Alpha virt. eigenvalues -- 1.80703 1.82330 1.82934 1.83600 1.84374 Alpha virt. eigenvalues -- 1.84944 1.85510 1.86308 1.87120 1.88689 Alpha virt. eigenvalues -- 1.90621 1.91412 1.91751 1.92967 1.93378 Alpha virt. eigenvalues -- 1.95337 1.95846 1.96818 1.97821 1.98683 Alpha virt. eigenvalues -- 2.00028 2.00699 2.02028 2.03353 2.04606 Alpha virt. eigenvalues -- 2.06218 2.06964 2.07785 2.08601 2.09273 Alpha virt. eigenvalues -- 2.09982 2.10506 2.11732 2.12241 2.13814 Alpha virt. eigenvalues -- 2.14392 2.15319 2.16167 2.17717 2.19469 Alpha virt. eigenvalues -- 2.19629 2.20578 2.22338 2.23671 2.24010 Alpha virt. eigenvalues -- 2.25201 2.25737 2.26813 2.27550 2.28428 Alpha virt. eigenvalues -- 2.29997 2.30325 2.32048 2.34060 2.34447 Alpha virt. eigenvalues -- 2.35277 2.38213 2.38598 2.39094 2.41171 Alpha virt. eigenvalues -- 2.42634 2.43580 2.44641 2.46408 2.48469 Alpha virt. eigenvalues -- 2.49267 2.50282 2.51408 2.52899 2.53927 Alpha virt. eigenvalues -- 2.56614 2.57929 2.60118 2.61537 2.62281 Alpha virt. eigenvalues -- 2.63584 2.64969 2.65401 2.69935 2.71136 Alpha virt. eigenvalues -- 2.71713 2.72873 2.73160 2.75956 2.77417 Alpha virt. eigenvalues -- 2.77785 2.82138 2.83846 2.85151 2.86847 Alpha virt. eigenvalues -- 2.89560 2.90763 2.95001 2.95884 2.97596 Alpha virt. eigenvalues -- 2.98431 2.99070 3.03273 3.04464 3.08297 Alpha virt. eigenvalues -- 3.10688 3.11110 3.13841 3.17522 3.18546 Alpha virt. eigenvalues -- 3.20778 3.21111 3.23281 3.25718 3.26753 Alpha virt. eigenvalues -- 3.28045 3.29021 3.29605 3.31216 3.33342 Alpha virt. eigenvalues -- 3.34654 3.38453 3.39120 3.40137 3.42443 Alpha virt. eigenvalues -- 3.44729 3.45758 3.46391 3.47408 3.48364 Alpha virt. eigenvalues -- 3.49984 3.50858 3.51610 3.52931 3.53757 Alpha virt. eigenvalues -- 3.54302 3.55824 3.57359 3.59913 3.60596 Alpha virt. eigenvalues -- 3.61423 3.62534 3.63863 3.65648 3.66581 Alpha virt. eigenvalues -- 3.67454 3.68870 3.69844 3.71637 3.72271 Alpha virt. eigenvalues -- 3.72964 3.74399 3.77419 3.77741 3.79446 Alpha virt. eigenvalues -- 3.80213 3.81264 3.83327 3.84388 3.84836 Alpha virt. eigenvalues -- 3.86348 3.88033 3.89419 3.92419 3.93204 Alpha virt. eigenvalues -- 3.93707 3.95168 3.97088 3.99196 4.00314 Alpha virt. eigenvalues -- 4.01454 4.02858 4.03248 4.04729 4.06432 Alpha virt. eigenvalues -- 4.07020 4.08220 4.09112 4.09504 4.10808 Alpha virt. eigenvalues -- 4.11719 4.12641 4.14136 4.14542 4.15411 Alpha virt. eigenvalues -- 4.18635 4.20857 4.22521 4.23312 4.24184 Alpha virt. eigenvalues -- 4.27230 4.28433 4.30497 4.30892 4.32069 Alpha virt. eigenvalues -- 4.33414 4.34546 4.36050 4.37350 4.39408 Alpha virt. eigenvalues -- 4.42023 4.43009 4.43253 4.45306 4.48960 Alpha virt. eigenvalues -- 4.49540 4.51629 4.52929 4.54045 4.57250 Alpha virt. eigenvalues -- 4.57327 4.59124 4.60412 4.60913 4.62094 Alpha virt. eigenvalues -- 4.62680 4.65660 4.66309 4.68139 4.69626 Alpha virt. eigenvalues -- 4.71005 4.73461 4.74087 4.75724 4.76051 Alpha virt. eigenvalues -- 4.77135 4.79661 4.82728 4.83983 4.85757 Alpha virt. eigenvalues -- 4.89409 4.91442 4.92845 4.93259 4.95533 Alpha virt. eigenvalues -- 4.96616 4.97295 4.99048 5.01349 5.02769 Alpha virt. eigenvalues -- 5.02862 5.07442 5.08143 5.08644 5.10162 Alpha virt. eigenvalues -- 5.11279 5.13034 5.14840 5.15683 5.17119 Alpha virt. eigenvalues -- 5.17978 5.18776 5.21233 5.21430 5.25537 Alpha virt. eigenvalues -- 5.26637 5.26749 5.29211 5.30856 5.33159 Alpha virt. eigenvalues -- 5.34877 5.38334 5.39024 5.42126 5.45027 Alpha virt. eigenvalues -- 5.49228 5.50937 5.51681 5.54992 5.56495 Alpha virt. eigenvalues -- 5.60672 5.62082 5.67197 5.67937 5.72425 Alpha virt. eigenvalues -- 5.74017 5.77241 5.80102 5.82701 5.85338 Alpha virt. eigenvalues -- 5.87287 5.89537 5.92810 5.93481 5.95528 Alpha virt. eigenvalues -- 5.97111 5.99137 6.03091 6.04094 6.09955 Alpha virt. eigenvalues -- 6.13558 6.20011 6.21173 6.25218 6.27867 Alpha virt. eigenvalues -- 6.28460 6.32166 6.35866 6.40207 6.42698 Alpha virt. eigenvalues -- 6.45400 6.47962 6.48841 6.50411 6.53701 Alpha virt. eigenvalues -- 6.56064 6.56334 6.59417 6.61815 6.64747 Alpha virt. eigenvalues -- 6.67233 6.68015 6.70260 6.72639 6.76856 Alpha virt. eigenvalues -- 6.77622 6.79244 6.81737 6.84866 6.87704 Alpha virt. eigenvalues -- 6.89241 6.92991 6.93725 6.95392 7.00382 Alpha virt. eigenvalues -- 7.01103 7.06636 7.09312 7.12611 7.15415 Alpha virt. eigenvalues -- 7.18266 7.19893 7.21898 7.26457 7.32233 Alpha virt. eigenvalues -- 7.34340 7.43670 7.45965 7.54104 7.68287 Alpha virt. eigenvalues -- 7.77625 7.81194 7.91507 8.12708 8.27634 Alpha virt. eigenvalues -- 8.32491 13.26049 14.68210 14.97707 15.47118 Alpha virt. eigenvalues -- 17.23163 17.33283 17.78265 18.11723 18.81252 Beta occ. eigenvalues -- -19.36341 -19.31898 -19.31681 -19.30926 -10.36605 Beta occ. eigenvalues -- -10.35391 -10.30691 -10.29581 -10.28086 -1.26404 Beta occ. eigenvalues -- -1.22469 -1.02690 -0.96411 -0.87810 -0.84205 Beta occ. eigenvalues -- -0.80258 -0.72210 -0.67552 -0.62231 -0.60648 Beta occ. eigenvalues -- -0.59006 -0.57870 -0.55928 -0.53348 -0.50361 Beta occ. eigenvalues -- -0.49929 -0.49358 -0.48814 -0.47891 -0.46893 Beta occ. eigenvalues -- -0.45477 -0.43580 -0.41796 -0.40060 -0.35894 Beta occ. eigenvalues -- -0.35206 Beta virt. eigenvalues -- -0.03721 0.02791 0.03315 0.03763 0.04547 Beta virt. eigenvalues -- 0.05113 0.05481 0.05786 0.06107 0.07773 Beta virt. eigenvalues -- 0.07918 0.08036 0.08749 0.10083 0.10424 Beta virt. eigenvalues -- 0.10744 0.11491 0.11909 0.12588 0.13073 Beta virt. eigenvalues -- 0.13289 0.13641 0.13831 0.14070 0.14328 Beta virt. eigenvalues -- 0.15083 0.15441 0.15645 0.16121 0.16634 Beta virt. eigenvalues -- 0.18006 0.18154 0.19088 0.19269 0.19764 Beta virt. eigenvalues -- 0.20664 0.21053 0.21234 0.21837 0.22204 Beta virt. eigenvalues -- 0.22489 0.23148 0.23728 0.24841 0.24895 Beta virt. eigenvalues -- 0.25092 0.25944 0.26375 0.27187 0.27495 Beta virt. eigenvalues -- 0.27823 0.28322 0.28618 0.29097 0.29532 Beta virt. eigenvalues -- 0.30463 0.30886 0.31191 0.31879 0.32331 Beta virt. eigenvalues -- 0.32549 0.33413 0.34542 0.34757 0.35233 Beta virt. eigenvalues -- 0.35397 0.35835 0.36687 0.36782 0.37159 Beta virt. eigenvalues -- 0.37788 0.38262 0.38652 0.39210 0.39686 Beta virt. eigenvalues -- 0.40035 0.40200 0.40891 0.41109 0.41701 Beta virt. eigenvalues -- 0.42149 0.42932 0.43181 0.43597 0.44470 Beta virt. eigenvalues -- 0.44542 0.44867 0.45434 0.46032 0.46208 Beta virt. eigenvalues -- 0.46993 0.47640 0.47977 0.48594 0.49148 Beta virt. eigenvalues -- 0.49846 0.50484 0.50768 0.51549 0.51721 Beta virt. eigenvalues -- 0.52272 0.52885 0.53395 0.53966 0.54712 Beta virt. eigenvalues -- 0.55539 0.55733 0.56199 0.56598 0.56845 Beta virt. eigenvalues -- 0.57828 0.59216 0.59679 0.60050 0.60284 Beta virt. eigenvalues -- 0.61304 0.61412 0.62312 0.62832 0.63825 Beta virt. eigenvalues -- 0.64906 0.65296 0.66342 0.67119 0.68640 Beta virt. eigenvalues -- 0.69304 0.70477 0.71467 0.72061 0.72393 Beta virt. eigenvalues -- 0.73126 0.73682 0.74319 0.75267 0.75663 Beta virt. eigenvalues -- 0.76410 0.77091 0.77734 0.79289 0.79452 Beta virt. eigenvalues -- 0.79731 0.80240 0.80737 0.81420 0.81936 Beta virt. eigenvalues -- 0.82303 0.83297 0.83948 0.84374 0.84873 Beta virt. eigenvalues -- 0.85766 0.86302 0.86688 0.87495 0.87824 Beta virt. eigenvalues -- 0.88433 0.88776 0.89644 0.90684 0.91124 Beta virt. eigenvalues -- 0.91300 0.92436 0.93070 0.93225 0.94478 Beta virt. eigenvalues -- 0.94951 0.95438 0.95625 0.96623 0.97284 Beta virt. eigenvalues -- 0.97521 0.97899 0.98124 0.99424 0.99932 Beta virt. eigenvalues -- 1.00704 1.01280 1.01523 1.02699 1.03079 Beta virt. eigenvalues -- 1.03828 1.04174 1.05398 1.05916 1.06477 Beta virt. eigenvalues -- 1.06878 1.07456 1.08463 1.08576 1.09820 Beta virt. eigenvalues -- 1.10761 1.11112 1.12582 1.12858 1.13815 Beta virt. eigenvalues -- 1.14361 1.14924 1.15104 1.16723 1.17148 Beta virt. eigenvalues -- 1.17775 1.18546 1.18774 1.19003 1.19366 Beta virt. eigenvalues -- 1.20525 1.21792 1.22743 1.23546 1.24255 Beta virt. eigenvalues -- 1.25049 1.25704 1.26659 1.27972 1.28425 Beta virt. eigenvalues -- 1.29297 1.30418 1.31347 1.32125 1.32792 Beta virt. eigenvalues -- 1.33278 1.34530 1.35282 1.35611 1.37140 Beta virt. eigenvalues -- 1.37820 1.38662 1.39456 1.40340 1.41335 Beta virt. eigenvalues -- 1.42073 1.43632 1.44249 1.44580 1.45816 Beta virt. eigenvalues -- 1.45983 1.46579 1.48004 1.48095 1.49339 Beta virt. eigenvalues -- 1.49866 1.50109 1.50818 1.51226 1.52539 Beta virt. eigenvalues -- 1.53005 1.53407 1.55236 1.55630 1.56531 Beta virt. eigenvalues -- 1.57305 1.57587 1.58163 1.58738 1.59893 Beta virt. eigenvalues -- 1.60675 1.61377 1.61643 1.62347 1.63036 Beta virt. eigenvalues -- 1.63905 1.65036 1.65870 1.65984 1.67319 Beta virt. eigenvalues -- 1.67752 1.68079 1.69237 1.71013 1.71263 Beta virt. eigenvalues -- 1.71989 1.72718 1.73656 1.74446 1.75290 Beta virt. eigenvalues -- 1.76515 1.76780 1.77444 1.78807 1.79652 Beta virt. eigenvalues -- 1.80320 1.80767 1.82395 1.82976 1.83667 Beta virt. eigenvalues -- 1.84438 1.84995 1.85547 1.86341 1.87173 Beta virt. eigenvalues -- 1.88747 1.90728 1.91540 1.91918 1.93058 Beta virt. eigenvalues -- 1.93538 1.95455 1.96027 1.96956 1.97900 Beta virt. eigenvalues -- 1.98959 2.00259 2.00930 2.02152 2.03472 Beta virt. eigenvalues -- 2.04830 2.06362 2.07099 2.08463 2.09144 Beta virt. eigenvalues -- 2.09657 2.10234 2.10728 2.11930 2.12464 Beta virt. eigenvalues -- 2.14220 2.14904 2.15540 2.16708 2.18095 Beta virt. eigenvalues -- 2.19826 2.20063 2.20952 2.22606 2.24030 Beta virt. eigenvalues -- 2.24430 2.25539 2.26139 2.27087 2.27767 Beta virt. eigenvalues -- 2.28546 2.30185 2.30580 2.32303 2.34497 Beta virt. eigenvalues -- 2.34673 2.35524 2.38437 2.38817 2.39182 Beta virt. eigenvalues -- 2.41292 2.42956 2.43993 2.44867 2.46614 Beta virt. eigenvalues -- 2.48725 2.49332 2.50579 2.51683 2.53339 Beta virt. eigenvalues -- 2.54088 2.56882 2.58186 2.60275 2.61770 Beta virt. eigenvalues -- 2.62520 2.63875 2.65083 2.65541 2.70144 Beta virt. eigenvalues -- 2.71456 2.71785 2.73019 2.73500 2.76381 Beta virt. eigenvalues -- 2.77631 2.77885 2.82361 2.84093 2.85438 Beta virt. eigenvalues -- 2.87187 2.89783 2.90922 2.95069 2.96055 Beta virt. eigenvalues -- 2.97948 2.98651 2.99246 3.03453 3.04792 Beta virt. eigenvalues -- 3.08624 3.10777 3.11163 3.14035 3.17675 Beta virt. eigenvalues -- 3.18806 3.20924 3.21217 3.23695 3.26114 Beta virt. eigenvalues -- 3.26911 3.28199 3.29490 3.30057 3.31623 Beta virt. eigenvalues -- 3.33456 3.34882 3.38495 3.39290 3.40244 Beta virt. eigenvalues -- 3.42674 3.44776 3.45833 3.46432 3.47458 Beta virt. eigenvalues -- 3.48432 3.50040 3.50915 3.51657 3.52977 Beta virt. eigenvalues -- 3.53844 3.54443 3.55861 3.57386 3.60000 Beta virt. eigenvalues -- 3.60624 3.61491 3.62628 3.63912 3.65685 Beta virt. eigenvalues -- 3.66611 3.67521 3.68946 3.69909 3.71668 Beta virt. eigenvalues -- 3.72324 3.73013 3.74437 3.77441 3.77758 Beta virt. eigenvalues -- 3.79480 3.80260 3.81322 3.83388 3.84415 Beta virt. eigenvalues -- 3.84961 3.86427 3.88071 3.89461 3.92471 Beta virt. eigenvalues -- 3.93277 3.93801 3.95361 3.97150 3.99281 Beta virt. eigenvalues -- 4.00425 4.01528 4.02952 4.03276 4.04750 Beta virt. eigenvalues -- 4.06483 4.07137 4.08301 4.09192 4.09565 Beta virt. eigenvalues -- 4.10891 4.11883 4.12707 4.14192 4.14670 Beta virt. eigenvalues -- 4.15611 4.18782 4.20880 4.22748 4.23427 Beta virt. eigenvalues -- 4.24325 4.27291 4.28540 4.30700 4.31244 Beta virt. eigenvalues -- 4.32323 4.33567 4.34710 4.36862 4.37621 Beta virt. eigenvalues -- 4.39957 4.42153 4.43238 4.43655 4.45570 Beta virt. eigenvalues -- 4.49264 4.49702 4.51824 4.53063 4.54271 Beta virt. eigenvalues -- 4.57397 4.57957 4.59338 4.60559 4.61149 Beta virt. eigenvalues -- 4.62348 4.62828 4.65724 4.66870 4.68212 Beta virt. eigenvalues -- 4.69673 4.71490 4.73670 4.74228 4.76098 Beta virt. eigenvalues -- 4.76531 4.77229 4.79902 4.83093 4.84132 Beta virt. eigenvalues -- 4.85861 4.89636 4.91548 4.93082 4.93314 Beta virt. eigenvalues -- 4.95552 4.96755 4.97342 4.99105 5.01415 Beta virt. eigenvalues -- 5.02847 5.02936 5.07461 5.08267 5.08703 Beta virt. eigenvalues -- 5.10253 5.11380 5.13134 5.14889 5.15714 Beta virt. eigenvalues -- 5.17171 5.18020 5.18802 5.21266 5.21484 Beta virt. eigenvalues -- 5.25567 5.26685 5.26793 5.29276 5.30897 Beta virt. eigenvalues -- 5.33236 5.34933 5.38390 5.39061 5.42145 Beta virt. eigenvalues -- 5.45078 5.49264 5.50963 5.51706 5.55043 Beta virt. eigenvalues -- 5.56566 5.60800 5.62237 5.67295 5.68021 Beta virt. eigenvalues -- 5.72479 5.74195 5.77614 5.80228 5.83413 Beta virt. eigenvalues -- 5.85584 5.87479 5.89704 5.92944 5.93640 Beta virt. eigenvalues -- 5.96421 5.98196 5.99749 6.03185 6.05138 Beta virt. eigenvalues -- 6.10074 6.13586 6.21167 6.24089 6.28237 Beta virt. eigenvalues -- 6.28822 6.31078 6.33046 6.35965 6.40732 Beta virt. eigenvalues -- 6.42848 6.45615 6.48462 6.50402 6.52981 Beta virt. eigenvalues -- 6.54153 6.56168 6.56439 6.60393 6.63039 Beta virt. eigenvalues -- 6.66800 6.67356 6.69276 6.70817 6.73116 Beta virt. eigenvalues -- 6.78343 6.81471 6.82633 6.83510 6.85233 Beta virt. eigenvalues -- 6.88426 6.90258 6.93083 6.94142 6.99181 Beta virt. eigenvalues -- 7.00443 7.03476 7.06966 7.09823 7.15639 Beta virt. eigenvalues -- 7.17115 7.18773 7.20909 7.21952 7.29214 Beta virt. eigenvalues -- 7.32467 7.35811 7.45462 7.47224 7.54144 Beta virt. eigenvalues -- 7.68296 7.78657 7.81216 7.92760 8.12710 Beta virt. eigenvalues -- 8.28622 8.32494 13.28936 14.68446 14.98864 Beta virt. eigenvalues -- 15.47119 17.23151 17.33286 17.78280 18.11724 Beta virt. eigenvalues -- 18.81266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.359892 0.431908 0.002201 -0.003959 -0.008506 -0.009114 2 C 0.431908 6.526037 0.412867 0.468516 -0.413776 -0.164792 3 H 0.002201 0.412867 0.389154 -0.008659 -0.034749 -0.004367 4 H -0.003959 0.468516 -0.008659 0.397154 -0.058212 -0.039214 5 C -0.008506 -0.413776 -0.034749 -0.058212 5.753535 0.297035 6 H -0.009114 -0.164792 -0.004367 -0.039214 0.297035 0.616059 7 C -0.017975 0.012718 -0.000006 -0.005579 -0.181840 -0.015682 8 H -0.004219 -0.043380 0.001056 -0.007584 -0.071460 0.040128 9 H -0.011511 -0.018472 -0.009745 0.006728 -0.005112 -0.019465 10 C 0.000517 -0.074919 -0.001690 -0.006003 0.139257 0.001092 11 H 0.000518 0.001843 0.000018 -0.000037 0.027060 0.000186 12 C 0.000960 0.016928 0.000187 0.001558 -0.040463 -0.011807 13 H 0.000732 0.011891 0.000397 0.000589 -0.000617 0.000167 14 H -0.000172 0.000365 -0.000173 0.000243 0.005042 -0.002160 15 H 0.000018 0.000469 0.000012 0.000059 -0.003937 0.000178 16 O -0.001820 -0.018396 -0.004647 0.005860 -0.022950 -0.027698 17 O 0.004325 0.010239 0.006279 -0.037433 -0.130387 0.055403 18 H -0.001132 -0.006919 0.000085 0.001353 0.000909 0.016147 19 O 0.002138 0.010355 0.000621 0.000197 -0.008439 -0.006054 20 O 0.001436 0.002635 0.000585 -0.000219 -0.008303 0.007496 7 8 9 10 11 12 1 H -0.017975 -0.004219 -0.011511 0.000517 0.000518 0.000960 2 C 0.012718 -0.043380 -0.018472 -0.074919 0.001843 0.016928 3 H -0.000006 0.001056 -0.009745 -0.001690 0.000018 0.000187 4 H -0.005579 -0.007584 0.006728 -0.006003 -0.000037 0.001558 5 C -0.181840 -0.071460 -0.005112 0.139257 0.027060 -0.040463 6 H -0.015682 0.040128 -0.019465 0.001092 0.000186 -0.011807 7 C 6.052438 0.368538 0.402756 -0.099531 -0.100126 0.072343 8 H 0.368538 0.550096 -0.067417 -0.060255 -0.047667 0.017280 9 H 0.402756 -0.067417 0.528383 -0.046244 -0.017514 0.020030 10 C -0.099531 -0.060255 -0.046244 5.781748 0.389932 -0.234612 11 H -0.100126 -0.047667 -0.017514 0.389932 0.618943 -0.152896 12 C 0.072343 0.017280 0.020030 -0.234612 -0.152896 6.106484 13 H -0.060266 -0.002308 0.001524 -0.005511 -0.001182 0.317935 14 H 0.010479 -0.005318 0.003188 -0.003478 0.000497 0.353763 15 H 0.006054 0.005931 -0.001386 -0.069535 -0.030485 0.515562 16 O 0.049867 -0.017927 0.008351 0.026821 0.003323 -0.030031 17 O -0.017251 -0.008684 -0.002580 0.005249 0.000288 0.002109 18 H 0.002746 0.000063 0.000141 0.005324 0.000236 -0.003958 19 O 0.046719 0.008989 -0.012228 -0.021973 -0.135853 0.061496 20 O -0.006486 0.013629 -0.029701 -0.049460 0.021703 -0.005067 13 14 15 16 17 18 1 H 0.000732 -0.000172 0.000018 -0.001820 0.004325 -0.001132 2 C 0.011891 0.000365 0.000469 -0.018396 0.010239 -0.006919 3 H 0.000397 -0.000173 0.000012 -0.004647 0.006279 0.000085 4 H 0.000589 0.000243 0.000059 0.005860 -0.037433 0.001353 5 C -0.000617 0.005042 -0.003937 -0.022950 -0.130387 0.000909 6 H 0.000167 -0.002160 0.000178 -0.027698 0.055403 0.016147 7 C -0.060266 0.010479 0.006054 0.049867 -0.017251 0.002746 8 H -0.002308 -0.005318 0.005931 -0.017927 -0.008684 0.000063 9 H 0.001524 0.003188 -0.001386 0.008351 -0.002580 0.000141 10 C -0.005511 -0.003478 -0.069535 0.026821 0.005249 0.005324 11 H -0.001182 0.000497 -0.030485 0.003323 0.000288 0.000236 12 C 0.317935 0.353763 0.515562 -0.030031 0.002109 -0.003958 13 H 0.445558 -0.012141 -0.022927 -0.018125 0.002122 0.000766 14 H -0.012141 0.348094 -0.004166 -0.000164 -0.000876 -0.000214 15 H -0.022927 -0.004166 0.435456 -0.003761 -0.000124 -0.000302 16 O -0.018125 -0.000164 -0.003761 8.672868 -0.132318 0.016644 17 O 0.002122 -0.000876 -0.000124 -0.132318 8.386115 0.182565 18 H 0.000766 -0.000214 -0.000302 0.016644 0.182565 0.599615 19 O 0.020089 -0.002161 0.015276 -0.004888 0.000885 0.000179 20 O -0.003970 0.000045 -0.001926 -0.000672 -0.000211 -0.000087 19 20 1 H 0.002138 0.001436 2 C 0.010355 0.002635 3 H 0.000621 0.000585 4 H 0.000197 -0.000219 5 C -0.008439 -0.008303 6 H -0.006054 0.007496 7 C 0.046719 -0.006486 8 H 0.008989 0.013629 9 H -0.012228 -0.029701 10 C -0.021973 -0.049460 11 H -0.135853 0.021703 12 C 0.061496 -0.005067 13 H 0.020089 -0.003970 14 H -0.002161 0.000045 15 H 0.015276 -0.001926 16 O -0.004888 -0.000672 17 O 0.000885 -0.000211 18 H 0.000179 -0.000087 19 O 8.530894 -0.251541 20 O -0.251541 8.682113 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000868 -0.000202 -0.001631 0.001363 0.000537 -0.001061 2 C -0.000202 0.004805 -0.001005 0.000557 -0.000890 -0.000014 3 H -0.001631 -0.001005 0.003004 -0.001287 -0.001554 0.001886 4 H 0.001363 0.000557 -0.001287 0.000744 0.001259 -0.001698 5 C 0.000537 -0.000890 -0.001554 0.001259 0.015966 -0.015534 6 H -0.001061 -0.000014 0.001886 -0.001698 -0.015534 0.014985 7 C -0.000221 -0.002489 0.000095 -0.000874 0.005775 0.002364 8 H -0.001291 -0.001139 0.003248 -0.000773 -0.020956 0.009728 9 H 0.001484 -0.000267 -0.001925 0.000291 0.010453 -0.005327 10 C -0.000167 0.000666 0.000187 0.000002 -0.002206 0.000543 11 H -0.000008 0.000220 -0.000025 0.000032 0.002099 -0.001097 12 C 0.000145 0.000132 -0.000154 0.000081 -0.001188 -0.000153 13 H -0.000058 -0.000142 0.000056 -0.000059 -0.000262 0.000730 14 H 0.000002 -0.000218 -0.000021 -0.000017 0.002053 -0.000706 15 H 0.000028 0.000180 -0.000004 0.000012 -0.000334 0.000442 16 O 0.000331 0.000236 -0.000465 0.000248 0.003137 -0.003154 17 O -0.000012 -0.000248 -0.000088 0.000120 0.000417 -0.000653 18 H 0.000010 0.000090 -0.000010 0.000038 0.000023 -0.000109 19 O 0.000233 0.000508 -0.000350 0.000214 0.011667 -0.008287 20 O -0.000346 -0.000699 0.000195 -0.000167 -0.004990 0.005015 7 8 9 10 11 12 1 H -0.000221 -0.001291 0.001484 -0.000167 -0.000008 0.000145 2 C -0.002489 -0.001139 -0.000267 0.000666 0.000220 0.000132 3 H 0.000095 0.003248 -0.001925 0.000187 -0.000025 -0.000154 4 H -0.000874 -0.000773 0.000291 0.000002 0.000032 0.000081 5 C 0.005775 -0.020956 0.010453 -0.002206 0.002099 -0.001188 6 H 0.002364 0.009728 -0.005327 0.000543 -0.001097 -0.000153 7 C 0.017487 -0.010215 -0.004581 0.010245 -0.005931 0.006009 8 H -0.010215 0.069787 -0.025920 -0.012041 -0.010287 0.002773 9 H -0.004581 -0.025920 0.009905 0.007187 0.004251 -0.002256 10 C 0.010245 -0.012041 0.007187 -0.003799 0.011101 -0.017022 11 H -0.005931 -0.010287 0.004251 0.011101 0.029295 -0.010402 12 C 0.006009 0.002773 -0.002256 -0.017022 -0.010402 0.014673 13 H 0.001445 -0.000142 -0.000405 0.003560 0.000931 -0.002867 14 H -0.002887 -0.003501 0.000584 0.007298 0.002184 -0.005277 15 H 0.000334 0.002478 -0.000630 -0.016770 -0.005092 0.010960 16 O 0.000690 -0.003029 0.001282 -0.000557 0.000190 -0.000087 17 O -0.000091 -0.000472 0.000163 0.000085 0.000026 0.000101 18 H 0.000074 -0.000123 0.000030 -0.000120 0.000009 0.000017 19 O -0.002758 -0.005564 0.004282 -0.013516 -0.016321 0.011863 20 O 0.000428 0.004254 -0.003143 0.009154 0.003349 -0.004200 13 14 15 16 17 18 1 H -0.000058 0.000002 0.000028 0.000331 -0.000012 0.000010 2 C -0.000142 -0.000218 0.000180 0.000236 -0.000248 0.000090 3 H 0.000056 -0.000021 -0.000004 -0.000465 -0.000088 -0.000010 4 H -0.000059 -0.000017 0.000012 0.000248 0.000120 0.000038 5 C -0.000262 0.002053 -0.000334 0.003137 0.000417 0.000023 6 H 0.000730 -0.000706 0.000442 -0.003154 -0.000653 -0.000109 7 C 0.001445 -0.002887 0.000334 0.000690 -0.000091 0.000074 8 H -0.000142 -0.003501 0.002478 -0.003029 -0.000472 -0.000123 9 H -0.000405 0.000584 -0.000630 0.001282 0.000163 0.000030 10 C 0.003560 0.007298 -0.016770 -0.000557 0.000085 -0.000120 11 H 0.000931 0.002184 -0.005092 0.000190 0.000026 0.000009 12 C -0.002867 -0.005277 0.010960 -0.000087 0.000101 0.000017 13 H -0.003323 0.002451 -0.001194 -0.000015 -0.000084 0.000012 14 H 0.002451 0.001978 -0.004459 0.000330 0.000120 0.000056 15 H -0.001194 -0.004459 0.009705 -0.000176 -0.000063 -0.000024 16 O -0.000015 0.000330 -0.000176 0.000595 0.000395 0.000000 17 O -0.000084 0.000120 -0.000063 0.000395 0.000145 -0.000025 18 H 0.000012 0.000056 -0.000024 0.000000 -0.000025 0.000030 19 O -0.001690 -0.000578 0.007093 0.001114 0.000051 0.000048 20 O -0.000159 0.000132 -0.000489 -0.000449 -0.000038 -0.000013 19 20 1 H 0.000233 -0.000346 2 C 0.000508 -0.000699 3 H -0.000350 0.000195 4 H 0.000214 -0.000167 5 C 0.011667 -0.004990 6 H -0.008287 0.005015 7 C -0.002758 0.000428 8 H -0.005564 0.004254 9 H 0.004282 -0.003143 10 C -0.013516 0.009154 11 H -0.016321 0.003349 12 C 0.011863 -0.004200 13 H -0.001690 -0.000159 14 H -0.000578 0.000132 15 H 0.007093 -0.000489 16 O 0.001114 -0.000449 17 O 0.000051 -0.000038 18 H 0.000048 -0.000013 19 O 0.452052 -0.158580 20 O -0.158580 0.866107 Mulliken charges and spin densities: 1 2 1 H 0.253763 0.000003 2 C -1.166117 0.000080 3 H 0.250575 0.000152 4 H 0.284643 0.000086 5 C 0.765914 0.005471 6 H 0.266465 -0.002098 7 C -0.519916 0.014901 8 H 0.330510 -0.003187 9 H 0.270276 -0.004539 10 C 0.323272 -0.016169 11 H 0.421213 0.004524 12 C -1.007803 0.003149 13 H 0.325277 -0.001214 14 H 0.309309 -0.000476 15 H 0.159535 0.001997 16 O -0.500337 0.000616 17 O -0.325716 -0.000152 18 H 0.185838 0.000014 19 O -0.254701 0.281483 20 O -0.371999 0.715361 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.377137 0.000322 5 C 1.032378 0.003373 7 C 0.080870 0.007175 10 C 0.744485 -0.011645 12 C -0.213682 0.003455 16 O -0.500337 0.000616 17 O -0.139878 -0.000138 19 O -0.254701 0.281483 20 O -0.371999 0.715361 Electronic spatial extent (au): = 1481.1657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4606 Y= 1.6250 Z= 0.8630 Tot= 1.8967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2427 YY= -50.8758 ZZ= -53.4139 XY= -3.6204 XZ= -6.0018 YZ= -2.9845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0653 YY= 5.3017 ZZ= 2.7636 XY= -3.6204 XZ= -6.0018 YZ= -2.9845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5015 YYY= 10.7157 ZZZ= -4.2313 XYY= 9.7402 XXY= 14.5574 XXZ= 1.7838 XZZ= 4.8169 YZZ= 5.0658 YYZ= -6.3425 XYZ= -5.1934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1202.2977 YYYY= -498.2736 ZZZZ= -183.2583 XXXY= -2.4049 XXXZ= -29.6460 YYYX= 36.1250 YYYZ= -8.2764 ZZZX= -4.7779 ZZZY= -4.1516 XXYY= -259.2969 XXZZ= -216.4803 YYZZ= -111.2761 XXYZ= -20.9050 YYXZ= -14.9857 ZZXY= 13.4883 N-N= 4.943668046132D+02 E-N=-2.155521926454D+03 KE= 4.946872782257D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00877 -0.00313 -0.00292 2 C(13) 0.00003 0.03738 0.01334 0.01247 3 H(1) 0.00007 0.30213 0.10781 0.10078 4 H(1) 0.00005 0.22126 0.07895 0.07380 5 C(13) 0.00005 0.05511 0.01966 0.01838 6 H(1) -0.00001 -0.05679 -0.02026 -0.01894 7 C(13) 0.00414 4.65747 1.66190 1.55357 8 H(1) -0.00028 -1.26259 -0.45053 -0.42116 9 H(1) -0.00029 -1.28604 -0.45889 -0.42898 10 C(13) -0.00965 -10.84409 -3.86944 -3.61720 11 H(1) 0.00275 12.31444 4.39410 4.10765 12 C(13) 0.00015 0.16925 0.06039 0.05645 13 H(1) -0.00014 -0.63280 -0.22580 -0.21108 14 H(1) -0.00034 -1.51620 -0.54102 -0.50575 15 H(1) -0.00006 -0.25153 -0.08975 -0.08390 16 O(17) 0.00001 -0.00626 -0.00223 -0.00209 17 O(17) -0.00008 0.04690 0.01674 0.01564 18 H(1) 0.00000 0.00408 0.00146 0.00136 19 O(17) 0.04035 -24.45867 -8.72746 -8.15854 20 O(17) 0.03841 -23.28662 -8.30925 -7.76758 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002808 -0.000795 -0.002013 2 Atom 0.002790 -0.001376 -0.001414 3 Atom 0.001682 -0.000992 -0.000689 4 Atom 0.001955 -0.000902 -0.001052 5 Atom 0.006189 -0.003463 -0.002726 6 Atom 0.009566 -0.004760 -0.004806 7 Atom 0.002626 0.002234 -0.004859 8 Atom 0.000260 -0.002468 0.002208 9 Atom 0.003781 -0.005606 0.001825 10 Atom -0.003629 -0.000016 0.003645 11 Atom -0.010064 -0.002086 0.012150 12 Atom -0.000856 0.004772 -0.003916 13 Atom 0.000180 0.004009 -0.004189 14 Atom -0.000951 0.001746 -0.000795 15 Atom -0.004250 0.008031 -0.003781 16 Atom 0.002956 -0.001888 -0.001067 17 Atom 0.001774 -0.000601 -0.001173 18 Atom 0.001264 -0.000405 -0.000858 19 Atom 0.875669 -0.198314 -0.677355 20 Atom 1.673386 -0.335274 -1.338112 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002315 0.000665 -0.000301 2 Atom -0.001155 0.000794 -0.000056 3 Atom -0.000714 0.001191 -0.000308 4 Atom -0.000538 0.000083 -0.000020 5 Atom 0.000327 0.002279 0.000018 6 Atom 0.000487 -0.002029 -0.000175 7 Atom -0.010838 0.014266 -0.007672 8 Atom 0.000848 0.004607 0.001415 9 Atom -0.001720 0.011237 -0.003177 10 Atom 0.006494 0.010288 0.007111 11 Atom 0.002362 0.003255 0.011130 12 Atom 0.006506 0.001791 0.003862 13 Atom 0.005678 0.000232 0.000433 14 Atom 0.002306 0.001331 0.002557 15 Atom 0.001227 0.000312 0.002932 16 Atom 0.001838 0.001680 0.000448 17 Atom 0.000710 0.000276 0.000014 18 Atom 0.001017 -0.000230 -0.000113 19 Atom -1.041003 -0.377809 0.277929 20 Atom -1.964352 -0.718428 0.440954 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0021 -1.122 -0.401 -0.374 -0.1585 -0.0532 0.9859 1 H(1) Bbb -0.0019 -1.027 -0.366 -0.342 0.4232 0.8985 0.1165 Bcc 0.0040 2.149 0.767 0.717 0.8921 -0.4357 0.1199 Baa -0.0018 -0.237 -0.085 -0.079 0.2939 0.7925 -0.5344 2 C(13) Bbb -0.0015 -0.195 -0.070 -0.065 -0.0027 0.5598 0.8286 Bcc 0.0032 0.432 0.154 0.144 0.9558 -0.2421 0.1666 Baa -0.0012 -0.635 -0.227 -0.212 -0.2261 0.4925 0.8404 3 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.3746 0.8404 -0.3917 Bcc 0.0024 1.258 0.449 0.420 0.8992 -0.2263 0.3745 Baa -0.0011 -0.563 -0.201 -0.188 -0.0108 0.0934 0.9956 4 H(1) Bbb -0.0010 -0.534 -0.190 -0.178 0.1809 0.9794 -0.0899 Bcc 0.0021 1.097 0.391 0.366 0.9834 -0.1791 0.0275 Baa -0.0035 -0.468 -0.167 -0.156 -0.0914 0.9639 0.2501 5 C(13) Bbb -0.0033 -0.437 -0.156 -0.146 -0.2175 -0.2644 0.9396 Bcc 0.0067 0.906 0.323 0.302 0.9718 0.0315 0.2338 Baa -0.0051 -2.732 -0.975 -0.911 0.1210 0.2971 0.9471 6 H(1) Bbb -0.0047 -2.531 -0.903 -0.844 -0.0736 0.9542 -0.2899 Bcc 0.0099 5.263 1.878 1.756 0.9899 0.0346 -0.1373 Baa -0.0159 -2.132 -0.761 -0.711 -0.6261 -0.0449 0.7785 7 C(13) Bbb -0.0065 -0.870 -0.310 -0.290 0.4057 0.8338 0.3743 Bcc 0.0224 3.002 1.071 1.002 0.6659 -0.5502 0.5038 Baa -0.0035 -1.890 -0.674 -0.631 0.7141 0.2808 -0.6412 8 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.3333 0.9419 0.0412 Bcc 0.0062 3.334 1.190 1.112 0.6155 0.1843 0.7663 Baa -0.0090 -4.783 -1.707 -1.595 -0.5818 0.3817 0.7183 9 H(1) Bbb -0.0057 -3.039 -1.084 -1.014 0.3764 0.9092 -0.1783 Bcc 0.0147 7.822 2.791 2.609 0.7210 -0.1666 0.6726 Baa -0.0111 -1.491 -0.532 -0.497 0.8449 -0.1693 -0.5075 10 C(13) Bbb -0.0054 -0.720 -0.257 -0.240 -0.1377 0.8479 -0.5120 Bcc 0.0165 2.211 0.789 0.737 0.5170 0.5024 0.6930 Baa -0.0107 -5.717 -2.040 -1.907 0.9717 -0.2351 -0.0239 11 H(1) Bbb -0.0081 -4.311 -1.538 -1.438 0.1926 0.8463 -0.4966 Bcc 0.0188 10.028 3.578 3.345 0.1370 0.4780 0.8676 Baa -0.0057 -0.771 -0.275 -0.257 0.4756 -0.5471 0.6889 12 C(13) Bbb -0.0045 -0.611 -0.218 -0.204 0.7119 -0.2206 -0.6667 Bcc 0.0103 1.382 0.493 0.461 0.5167 0.8075 0.2845 Baa -0.0042 -2.252 -0.804 -0.751 0.1339 -0.1439 0.9805 13 H(1) Bbb -0.0039 -2.073 -0.740 -0.691 0.8016 -0.5660 -0.1926 Bcc 0.0081 4.325 1.543 1.443 0.5827 0.8117 0.0396 Baa -0.0024 -1.286 -0.459 -0.429 0.3405 -0.6224 0.7047 14 H(1) Bbb -0.0022 -1.171 -0.418 -0.391 0.8351 -0.1441 -0.5308 Bcc 0.0046 2.457 0.877 0.820 0.4320 0.7693 0.4707 Baa -0.0045 -2.387 -0.852 -0.796 -0.2193 -0.2023 0.9544 15 H(1) Bbb -0.0044 -2.330 -0.831 -0.777 0.9709 -0.1418 0.1931 Bcc 0.0088 4.717 1.683 1.573 0.0962 0.9690 0.2275 Baa -0.0025 0.182 0.065 0.061 -0.3477 0.9305 0.1151 16 O(17) Bbb -0.0016 0.118 0.042 0.039 -0.2594 -0.2134 0.9419 Bcc 0.0042 -0.300 -0.107 -0.100 0.9010 0.2976 0.3156 Baa -0.0012 0.087 0.031 0.029 -0.1195 0.1186 0.9857 17 O(17) Bbb -0.0008 0.057 0.020 0.019 -0.2497 0.9573 -0.1454 Bcc 0.0020 -0.144 -0.051 -0.048 0.9609 0.2635 0.0848 Baa -0.0009 -0.474 -0.169 -0.158 -0.2942 0.7555 0.5853 18 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 0.3226 -0.4979 0.8050 Bcc 0.0018 0.944 0.337 0.315 0.8996 0.4257 -0.0972 Baa -0.8527 61.699 22.016 20.581 0.3911 0.8088 -0.4393 19 O(17) Bbb -0.7530 54.487 19.442 18.175 0.3874 0.2883 0.8757 Bcc 1.6057 -116.186 -41.458 -38.755 0.8348 -0.5127 -0.2006 Baa -1.5372 111.230 39.690 37.102 0.5166 0.8557 -0.0311 20 O(17) Bbb -1.5005 108.573 38.741 36.216 0.1778 -0.0717 0.9815 Bcc 3.0377 -219.803 -78.431 -73.318 0.8376 -0.5125 -0.1892 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001673111 0.003618388 0.001036857 2 6 -0.000748213 0.000570125 0.000042320 3 1 -0.001399416 0.000826385 -0.003567805 4 1 -0.003394750 0.000169917 0.001933993 5 6 0.002255406 0.004418037 0.002076615 6 1 0.000502630 -0.000284245 0.003105230 7 6 0.000116960 0.000287798 -0.000903470 8 1 -0.000920944 -0.000784625 -0.003588442 9 1 0.001281584 0.003337748 -0.000678454 10 6 -0.001596970 -0.002841765 -0.005211679 11 1 0.002786946 0.000486708 -0.001972958 12 6 0.000085796 -0.000852463 0.000539579 13 1 -0.001942550 -0.001157981 0.002588840 14 1 -0.001491114 -0.002188127 -0.002949989 15 1 0.003207888 -0.002417294 0.000900663 16 8 0.007897551 -0.005657658 -0.012006411 17 8 -0.015504602 0.008765634 0.006242657 18 1 0.002195488 -0.010586359 0.005109542 19 8 -0.005928682 -0.013753674 0.008821857 20 8 0.010923881 0.018043451 -0.001518944 ------------------------------------------------------------------- Cartesian Forces: Max 0.018043451 RMS 0.005320038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021090710 RMS 0.003928468 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00351 0.00415 0.00491 0.00514 Eigenvalues --- 0.00597 0.01128 0.03111 0.03659 0.04183 Eigenvalues --- 0.04725 0.04762 0.04992 0.05613 0.05635 Eigenvalues --- 0.05694 0.05784 0.07476 0.08136 0.09046 Eigenvalues --- 0.12710 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16340 0.17489 Eigenvalues --- 0.19406 0.19460 0.22011 0.25000 0.25000 Eigenvalues --- 0.28895 0.29298 0.29743 0.30291 0.33872 Eigenvalues --- 0.33874 0.34058 0.34088 0.34155 0.34251 Eigenvalues --- 0.34252 0.34256 0.34280 0.34419 0.34428 Eigenvalues --- 0.37087 0.39226 0.52505 0.61399 RFO step: Lambda=-3.78822153D-03 EMin= 2.92489134D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04482405 RMS(Int)= 0.00069741 Iteration 2 RMS(Cart)= 0.00076350 RMS(Int)= 0.00001791 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07182 -0.00408 0.00000 -0.01184 -0.01184 2.05998 R2 2.07232 -0.00387 0.00000 -0.01123 -0.01123 2.06109 R3 2.06628 -0.00389 0.00000 -0.01118 -0.01118 2.05510 R4 2.88479 -0.00647 0.00000 -0.02149 -0.02149 2.86330 R5 2.07547 -0.00312 0.00000 -0.00912 -0.00912 2.06635 R6 2.90223 -0.00766 0.00000 -0.02615 -0.02615 2.87607 R7 2.72618 -0.00915 0.00000 -0.02311 -0.02311 2.70307 R8 2.07543 -0.00376 0.00000 -0.01098 -0.01098 2.06445 R9 2.07070 -0.00363 0.00000 -0.01050 -0.01050 2.06020 R10 2.89385 -0.00769 0.00000 -0.02590 -0.02590 2.86795 R11 2.06901 -0.00341 0.00000 -0.00984 -0.00984 2.05916 R12 2.87387 -0.00658 0.00000 -0.02146 -0.02146 2.85241 R13 2.80208 -0.00969 0.00000 -0.02797 -0.02797 2.77411 R14 2.06613 -0.00333 0.00000 -0.00957 -0.00957 2.05657 R15 2.06860 -0.00391 0.00000 -0.01129 -0.01129 2.05731 R16 2.06906 -0.00409 0.00000 -0.01182 -0.01182 2.05724 R17 2.75715 -0.01757 0.00000 -0.04688 -0.04688 2.71027 R18 1.84119 -0.01195 0.00000 -0.02259 -0.02259 1.81860 R19 2.49850 -0.02109 0.00000 -0.03414 -0.03414 2.46436 A1 1.89615 0.00056 0.00000 0.00252 0.00251 1.89865 A2 1.89136 0.00048 0.00000 0.00317 0.00317 1.89453 A3 1.92209 -0.00059 0.00000 -0.00396 -0.00397 1.91812 A4 1.89467 0.00059 0.00000 0.00422 0.00422 1.89889 A5 1.93109 -0.00069 0.00000 -0.00435 -0.00436 1.92673 A6 1.92759 -0.00028 0.00000 -0.00128 -0.00128 1.92631 A7 1.92073 0.00027 0.00000 0.00305 0.00303 1.92376 A8 1.95850 -0.00047 0.00000 -0.00379 -0.00379 1.95470 A9 1.93924 0.00041 0.00000 0.00267 0.00266 1.94190 A10 1.93074 -0.00010 0.00000 -0.00337 -0.00337 1.92738 A11 1.88635 0.00008 0.00000 0.00381 0.00380 1.89015 A12 1.82519 -0.00019 0.00000 -0.00236 -0.00236 1.82284 A13 1.89737 0.00069 0.00000 -0.00082 -0.00087 1.89650 A14 1.88944 0.00108 0.00000 0.00595 0.00597 1.89541 A15 2.04466 -0.00337 0.00000 -0.01707 -0.01710 2.02756 A16 1.86029 -0.00029 0.00000 0.00608 0.00606 1.86635 A17 1.89250 0.00113 0.00000 0.00265 0.00257 1.89507 A18 1.87135 0.00098 0.00000 0.00531 0.00533 1.87667 A19 1.89723 0.00055 0.00000 0.00381 0.00384 1.90107 A20 2.04853 -0.00187 0.00000 -0.01296 -0.01298 2.03555 A21 1.90777 0.00010 0.00000 -0.00328 -0.00334 1.90443 A22 1.93295 0.00070 0.00000 0.00638 0.00638 1.93934 A23 1.83141 0.00006 0.00000 0.00825 0.00825 1.83966 A24 1.83287 0.00064 0.00000 -0.00022 -0.00031 1.83257 A25 1.94488 -0.00103 0.00000 -0.00695 -0.00696 1.93792 A26 1.91453 -0.00059 0.00000 -0.00380 -0.00381 1.91072 A27 1.92580 -0.00022 0.00000 -0.00046 -0.00046 1.92534 A28 1.88147 0.00061 0.00000 0.00201 0.00198 1.88345 A29 1.89808 0.00071 0.00000 0.00471 0.00471 1.90279 A30 1.89796 0.00058 0.00000 0.00488 0.00488 1.90283 A31 1.87938 -0.00217 0.00000 -0.00854 -0.00854 1.87085 A32 1.74760 -0.00075 0.00000 -0.00460 -0.00460 1.74299 A33 1.95787 -0.00380 0.00000 -0.01497 -0.01497 1.94290 D1 -0.99117 0.00018 0.00000 0.00041 0.00042 -0.99075 D2 1.16684 -0.00008 0.00000 -0.00440 -0.00440 1.16244 D3 -3.07984 -0.00035 0.00000 -0.00804 -0.00805 -3.08789 D4 -3.08772 0.00032 0.00000 0.00263 0.00264 -3.08508 D5 -0.92971 0.00006 0.00000 -0.00218 -0.00218 -0.93190 D6 1.10679 -0.00022 0.00000 -0.00582 -0.00583 1.10096 D7 1.09718 0.00022 0.00000 0.00102 0.00102 1.09821 D8 -3.02799 -0.00004 0.00000 -0.00380 -0.00380 -3.03179 D9 -0.99149 -0.00031 0.00000 -0.00744 -0.00744 -0.99893 D10 1.35400 0.00039 0.00000 0.00635 0.00634 1.36033 D11 -0.66030 -0.00021 0.00000 -0.00356 -0.00356 -0.66386 D12 -2.77738 -0.00002 0.00000 -0.00344 -0.00342 -2.78080 D13 -2.77679 0.00033 0.00000 0.00510 0.00509 -2.77170 D14 1.49210 -0.00027 0.00000 -0.00481 -0.00481 1.48729 D15 -0.62498 -0.00008 0.00000 -0.00469 -0.00467 -0.62965 D16 -0.74986 0.00027 0.00000 0.00667 0.00665 -0.74321 D17 -2.76416 -0.00033 0.00000 -0.00324 -0.00325 -2.76740 D18 1.40195 -0.00013 0.00000 -0.00312 -0.00310 1.39885 D19 1.14361 0.00061 0.00000 0.02077 0.02077 1.16438 D20 -0.96543 -0.00002 0.00000 0.01292 0.01291 -0.95252 D21 -3.02295 0.00015 0.00000 0.01621 0.01621 -3.00674 D22 3.10286 0.00043 0.00000 0.02151 0.02150 3.12437 D23 -0.97042 0.00039 0.00000 0.02332 0.02329 -0.94713 D24 1.11306 0.00002 0.00000 0.01144 0.01145 1.12451 D25 -1.02603 -0.00019 0.00000 0.01002 0.01002 -1.01602 D26 1.18387 -0.00023 0.00000 0.01182 0.01180 1.19567 D27 -3.01584 -0.00060 0.00000 -0.00006 -0.00004 -3.01588 D28 0.97637 0.00053 0.00000 0.02112 0.02113 0.99749 D29 -3.09692 0.00049 0.00000 0.02292 0.02291 -3.07401 D30 -1.01344 0.00012 0.00000 0.01104 0.01107 -1.00237 D31 1.08242 -0.00023 0.00000 -0.00442 -0.00440 1.07801 D32 -0.99971 0.00004 0.00000 -0.00007 -0.00006 -0.99977 D33 -3.09031 -0.00017 0.00000 -0.00341 -0.00339 -3.09370 D34 -3.00843 -0.00038 0.00000 -0.00412 -0.00412 -3.01256 D35 1.19263 -0.00012 0.00000 0.00023 0.00022 1.19285 D36 -0.89797 -0.00033 0.00000 -0.00311 -0.00312 -0.90109 D37 -1.04034 0.00033 0.00000 0.00821 0.00821 -1.03213 D38 -3.12246 0.00060 0.00000 0.01256 0.01255 -3.10992 D39 1.07012 0.00039 0.00000 0.00922 0.00922 1.07934 D40 1.22058 0.00058 0.00000 -0.01900 -0.01899 1.20159 D41 -0.81147 -0.00014 0.00000 -0.02620 -0.02619 -0.83766 D42 -2.85035 -0.00123 0.00000 -0.03686 -0.03687 -2.88722 D43 2.07492 -0.00080 0.00000 -0.08995 -0.08995 1.98497 Item Value Threshold Converged? Maximum Force 0.021091 0.000450 NO RMS Force 0.003928 0.000300 NO Maximum Displacement 0.233698 0.001800 NO RMS Displacement 0.044674 0.001200 NO Predicted change in Energy=-1.940286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.182485 -2.625613 -0.122656 2 6 0 1.752105 -1.745133 0.174989 3 1 0 2.036960 -1.848765 1.222701 4 1 0 2.654299 -1.695894 -0.430246 5 6 0 0.915016 -0.497889 -0.023697 6 1 0 0.583033 -0.427084 -1.063138 7 6 0 -0.278864 -0.456437 0.919315 8 1 0 0.067923 -0.150531 1.909075 9 1 0 -0.677266 -1.466186 1.020497 10 6 0 -1.425785 0.448282 0.507812 11 1 0 -2.218343 0.374822 1.252002 12 6 0 -1.081139 1.889564 0.220913 13 1 0 -0.384943 1.966371 -0.612024 14 1 0 -0.606414 2.330356 1.095877 15 1 0 -1.981641 2.453515 -0.016159 16 8 0 1.659547 0.682152 0.291313 17 8 0 2.701891 0.799453 -0.686807 18 1 0 2.416287 1.600718 -1.136860 19 8 0 -2.013382 -0.057236 -0.738860 20 8 0 -2.632349 -1.188845 -0.546574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090093 0.000000 3 H 1.773021 1.090680 0.000000 4 H 1.767830 1.087514 1.771077 0.000000 5 C 2.146751 1.515193 2.153400 2.150721 0.000000 6 H 2.465234 2.153355 3.059435 2.510094 1.093464 7 C 2.815416 2.517855 2.719128 3.458470 1.521953 8 H 3.390606 2.895907 2.689277 3.814434 2.138652 9 H 2.471789 2.587381 2.748504 3.640981 2.136189 10 C 4.080366 3.875670 4.216407 4.703671 2.580134 11 H 4.738979 4.628026 4.801334 5.555220 3.493848 12 C 5.062494 4.608731 4.970032 5.218526 3.121603 13 H 4.876743 4.354494 4.877201 4.762585 2.847560 14 H 5.408013 4.797942 4.946570 5.401110 3.401054 15 H 5.985029 5.621925 6.016107 6.235464 4.135392 16 O 3.367531 2.431833 2.723135 2.676805 1.430404 17 O 3.789187 2.849509 3.331878 2.508953 2.305588 18 H 4.518047 3.654696 4.196469 3.379882 2.810178 19 O 4.146063 4.226465 4.843818 4.956581 3.046498 20 O 4.098410 4.478118 5.036693 5.312182 3.651660 6 7 8 9 10 6 H 0.000000 7 C 2.161909 0.000000 8 H 3.029170 1.092457 0.000000 9 H 2.647569 1.090209 1.753804 0.000000 10 C 2.696200 1.517656 2.133841 2.118564 0.000000 11 H 3.721645 2.136177 2.436135 2.412017 1.089663 12 C 3.128116 2.575875 2.886559 3.473256 1.509432 13 H 2.620898 2.868144 3.322995 3.812220 2.154525 14 H 3.698594 2.811526 2.696445 3.797951 2.135273 15 H 3.996445 3.498912 3.832531 4.259120 2.145806 16 O 2.055194 2.334140 2.417391 3.256956 3.101748 17 O 2.477009 3.611342 3.818227 4.412110 4.311397 18 H 2.734636 3.965297 4.226038 4.861086 4.335270 19 O 2.642597 2.432583 3.369287 2.620245 1.467995 20 O 3.344519 2.867777 3.794704 2.520908 2.290788 11 12 13 14 15 11 H 0.000000 12 C 2.156576 0.000000 13 H 3.060879 1.088289 0.000000 14 H 2.539056 1.088680 1.760244 0.000000 15 H 2.446472 1.088645 1.772515 1.772863 0.000000 16 O 4.006920 2.995690 2.577824 2.915214 4.060852 17 O 5.305469 4.040249 3.300884 4.057894 5.012102 18 H 5.356238 3.762841 2.873333 3.828081 4.617901 19 O 2.047490 2.362259 2.600555 3.323614 2.612886 20 O 2.418953 3.531556 3.874340 4.380278 3.737854 16 17 18 19 20 16 O 0.000000 17 O 1.434211 0.000000 18 H 1.859058 0.962363 0.000000 19 O 3.885661 4.792748 4.746492 0.000000 20 O 4.756371 5.694481 5.798175 1.304084 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.157630 -2.638424 -0.144496 2 6 0 1.736256 -1.764134 0.154022 3 1 0 2.024810 -1.874354 1.200049 4 1 0 2.636168 -1.720425 -0.455022 5 6 0 0.909268 -0.508845 -0.036106 6 1 0 0.573336 -0.431069 -1.073779 7 6 0 -0.280031 -0.460636 0.912358 8 1 0 0.073788 -0.161652 1.901743 9 1 0 -0.686822 -1.467249 1.011396 10 6 0 -1.420779 0.455688 0.509465 11 1 0 -2.210661 0.386255 1.256882 12 6 0 -1.064777 1.895010 0.226624 13 1 0 -0.371616 1.968981 -0.609096 14 1 0 -0.582350 2.328204 1.101170 15 1 0 -1.961337 2.467744 -0.004256 16 8 0 1.665500 0.663394 0.280161 17 8 0 2.704508 0.775395 -0.702121 18 1 0 2.423958 1.580884 -1.147792 19 8 0 -2.018281 -0.039785 -0.736531 20 8 0 -2.646292 -1.166678 -0.545881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4192291 1.0085924 0.8243162 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.8074773020 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.7953321791 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002933 -0.000922 0.002663 Ang= -0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864756024 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000145028 -0.000060573 0.000061436 2 6 0.000349397 -0.000370563 -0.000696419 3 1 -0.000051945 0.000010182 -0.000010119 4 1 0.000111222 -0.000350778 0.000052903 5 6 -0.000043131 0.002126917 0.003169242 6 1 -0.000035360 -0.000109960 -0.000438527 7 6 -0.000449771 -0.001097256 0.000780719 8 1 0.000083095 -0.000281664 -0.000001740 9 1 0.000000343 0.000248498 0.000290552 10 6 -0.000656072 0.000064120 -0.003364286 11 1 -0.000249118 0.000456468 -0.000018409 12 6 -0.000185290 0.001217538 0.001035701 13 1 -0.000268120 0.000148322 0.000063749 14 1 0.000071927 0.000304273 -0.000364100 15 1 0.000104575 0.000199686 -0.000080578 16 8 0.004540913 -0.003872610 -0.004469086 17 8 -0.004133895 0.003271950 0.003611361 18 1 0.001875964 -0.000436673 -0.001339168 19 8 -0.002389815 -0.004347204 0.004201295 20 8 0.001180053 0.002879326 -0.002484527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004540913 RMS 0.001793424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469912 RMS 0.001144152 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.87D-03 DEPred=-1.94D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6950D-01 Trust test= 9.64D-01 RLast= 1.56D-01 DXMaxT set to 4.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00351 0.00415 0.00491 0.00517 Eigenvalues --- 0.00598 0.01126 0.03213 0.03742 0.04197 Eigenvalues --- 0.04761 0.04893 0.05033 0.05657 0.05667 Eigenvalues --- 0.05728 0.05818 0.07465 0.08050 0.08872 Eigenvalues --- 0.12571 0.15704 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.16295 0.17299 Eigenvalues --- 0.19352 0.19445 0.22219 0.24079 0.25052 Eigenvalues --- 0.29044 0.29470 0.30050 0.31196 0.33845 Eigenvalues --- 0.33898 0.34066 0.34103 0.34165 0.34237 Eigenvalues --- 0.34254 0.34277 0.34397 0.34421 0.35481 Eigenvalues --- 0.37201 0.39990 0.52468 0.58546 RFO step: Lambda=-6.58212008D-04 EMin= 2.92279115D-03 Quartic linear search produced a step of -0.03093. Iteration 1 RMS(Cart)= 0.04425739 RMS(Int)= 0.00055825 Iteration 2 RMS(Cart)= 0.00090763 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00004 0.00037 -0.00249 -0.00213 2.05785 R2 2.06109 -0.00003 0.00035 -0.00232 -0.00197 2.05911 R3 2.05510 0.00005 0.00035 -0.00211 -0.00176 2.05334 R4 2.86330 0.00086 0.00066 -0.00150 -0.00084 2.86246 R5 2.06635 0.00042 0.00028 -0.00063 -0.00034 2.06600 R6 2.87607 0.00220 0.00081 0.00210 0.00291 2.87899 R7 2.70307 -0.00015 0.00071 -0.00500 -0.00429 2.69878 R8 2.06445 -0.00005 0.00034 -0.00235 -0.00201 2.06243 R9 2.06020 -0.00020 0.00032 -0.00268 -0.00235 2.05784 R10 2.86795 0.00263 0.00080 0.00348 0.00428 2.87223 R11 2.05916 0.00014 0.00030 -0.00158 -0.00128 2.05789 R12 2.85241 0.00160 0.00066 0.00079 0.00146 2.85387 R13 2.77411 -0.00047 0.00087 -0.00693 -0.00606 2.76805 R14 2.05657 -0.00021 0.00030 -0.00251 -0.00221 2.05436 R15 2.05731 -0.00014 0.00035 -0.00265 -0.00230 2.05501 R16 2.05724 0.00003 0.00037 -0.00227 -0.00191 2.05534 R17 2.71027 -0.00296 0.00145 -0.01709 -0.01564 2.69463 R18 1.81860 -0.00029 0.00070 -0.00506 -0.00436 1.81424 R19 2.46436 -0.00342 0.00106 -0.01222 -0.01116 2.45320 A1 1.89865 -0.00007 -0.00008 -0.00068 -0.00076 1.89790 A2 1.89453 -0.00029 -0.00010 -0.00067 -0.00077 1.89376 A3 1.91812 0.00015 0.00012 -0.00007 0.00006 1.91818 A4 1.89889 -0.00015 -0.00013 0.00028 0.00015 1.89904 A5 1.92673 -0.00018 0.00013 -0.00217 -0.00203 1.92470 A6 1.92631 0.00052 0.00004 0.00328 0.00331 1.92963 A7 1.92376 0.00001 -0.00009 -0.00552 -0.00563 1.91814 A8 1.95470 -0.00020 0.00012 -0.00041 -0.00032 1.95439 A9 1.94190 -0.00078 -0.00008 -0.00160 -0.00170 1.94020 A10 1.92738 -0.00029 0.00010 -0.00390 -0.00382 1.92356 A11 1.89015 -0.00008 -0.00012 0.00062 0.00051 1.89066 A12 1.82284 0.00139 0.00007 0.01163 0.01170 1.83454 A13 1.89650 -0.00080 0.00003 -0.00219 -0.00218 1.89432 A14 1.89541 -0.00030 -0.00018 -0.00039 -0.00057 1.89484 A15 2.02756 0.00193 0.00053 0.00637 0.00689 2.03446 A16 1.86635 0.00014 -0.00019 -0.00298 -0.00316 1.86319 A17 1.89507 -0.00016 -0.00008 0.00356 0.00347 1.89855 A18 1.87667 -0.00093 -0.00016 -0.00513 -0.00528 1.87139 A19 1.90107 -0.00009 -0.00012 -0.00270 -0.00282 1.89825 A20 2.03555 0.00059 0.00040 0.00304 0.00340 2.03895 A21 1.90443 0.00008 0.00010 0.00488 0.00495 1.90938 A22 1.93934 -0.00061 -0.00020 -0.00744 -0.00763 1.93170 A23 1.83966 -0.00021 -0.00026 -0.00349 -0.00372 1.83594 A24 1.83257 0.00019 0.00001 0.00568 0.00566 1.83823 A25 1.93792 0.00004 0.00022 -0.00160 -0.00138 1.93653 A26 1.91072 0.00061 0.00012 0.00352 0.00363 1.91435 A27 1.92534 0.00019 0.00001 0.00084 0.00085 1.92620 A28 1.88345 -0.00029 -0.00006 -0.00101 -0.00107 1.88238 A29 1.90279 -0.00025 -0.00015 -0.00171 -0.00186 1.90093 A30 1.90283 -0.00031 -0.00015 -0.00007 -0.00023 1.90261 A31 1.87085 0.00547 0.00026 0.01941 0.01967 1.89052 A32 1.74299 0.00423 0.00014 0.02455 0.02470 1.76769 A33 1.94290 0.00500 0.00046 0.01630 0.01677 1.95967 D1 -0.99075 -0.00010 -0.00001 -0.00183 -0.00184 -0.99259 D2 1.16244 -0.00061 0.00014 -0.01116 -0.01102 1.15142 D3 -3.08789 0.00050 0.00025 0.00210 0.00234 -3.08555 D4 -3.08508 0.00001 -0.00008 0.00043 0.00035 -3.08474 D5 -0.93190 -0.00050 0.00007 -0.00891 -0.00883 -0.94073 D6 1.10096 0.00061 0.00018 0.00435 0.00453 1.10549 D7 1.09821 -0.00003 -0.00003 -0.00064 -0.00067 1.09754 D8 -3.03179 -0.00054 0.00012 -0.00997 -0.00985 -3.04164 D9 -0.99893 0.00057 0.00023 0.00329 0.00351 -0.99542 D10 1.36033 -0.00006 -0.00020 0.05696 0.05677 1.41710 D11 -0.66386 0.00036 0.00011 0.06187 0.06199 -0.60188 D12 -2.78080 0.00047 0.00011 0.06449 0.06460 -2.71620 D13 -2.77170 -0.00040 -0.00016 0.04670 0.04655 -2.72515 D14 1.48729 0.00003 0.00015 0.05161 0.05177 1.53906 D15 -0.62965 0.00014 0.00014 0.05423 0.05438 -0.57527 D16 -0.74321 0.00012 -0.00021 0.05189 0.05168 -0.69153 D17 -2.76740 0.00055 0.00010 0.05681 0.05690 -2.71051 D18 1.39885 0.00066 0.00010 0.05943 0.05951 1.45835 D19 1.16438 -0.00012 -0.00064 0.00879 0.00814 1.17253 D20 -0.95252 0.00040 -0.00040 0.01623 0.01584 -0.93668 D21 -3.00674 0.00007 -0.00050 0.01452 0.01401 -2.99272 D22 3.12437 0.00012 -0.00067 0.01802 0.01734 -3.14147 D23 -0.94713 -0.00032 -0.00072 0.00783 0.00709 -0.94004 D24 1.12451 0.00038 -0.00035 0.02099 0.02063 1.14514 D25 -1.01602 0.00032 -0.00031 0.02254 0.02223 -0.99378 D26 1.19567 -0.00013 -0.00037 0.01235 0.01198 1.20765 D27 -3.01588 0.00058 0.00000 0.02551 0.02553 -2.99035 D28 0.99749 -0.00008 -0.00065 0.01819 0.01753 1.01503 D29 -3.07401 -0.00053 -0.00071 0.00800 0.00728 -3.06672 D30 -1.00237 0.00018 -0.00034 0.02116 0.02082 -0.98155 D31 1.07801 0.00038 0.00014 0.01671 0.01685 1.09487 D32 -0.99977 0.00033 0.00000 0.01672 0.01672 -0.98304 D33 -3.09370 0.00022 0.00011 0.01406 0.01417 -3.07953 D34 -3.01256 0.00020 0.00013 0.00882 0.00896 -3.00360 D35 1.19285 0.00015 -0.00001 0.00883 0.00883 1.20167 D36 -0.90109 0.00004 0.00010 0.00617 0.00627 -0.89481 D37 -1.03213 -0.00022 -0.00025 0.00439 0.00413 -1.02801 D38 -3.10992 -0.00027 -0.00039 0.00439 0.00400 -3.10592 D39 1.07934 -0.00039 -0.00029 0.00174 0.00144 1.08078 D40 1.20159 -0.00040 0.00059 -0.01748 -0.01691 1.18469 D41 -0.83766 -0.00021 0.00081 -0.01486 -0.01404 -0.85171 D42 -2.88722 0.00048 0.00114 -0.00746 -0.00630 -2.89352 D43 1.98497 -0.00016 0.00278 -0.04896 -0.04618 1.93879 Item Value Threshold Converged? Maximum Force 0.005470 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.112553 0.001800 NO RMS Displacement 0.044328 0.001200 NO Predicted change in Energy=-3.415127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.135798 -2.608738 -0.173945 2 6 0 1.732214 -1.755704 0.146164 3 1 0 2.015142 -1.897841 1.188784 4 1 0 2.633606 -1.718428 -0.459449 5 6 0 0.932347 -0.479044 -0.011364 6 1 0 0.602588 -0.372031 -1.048221 7 6 0 -0.265596 -0.437060 0.928957 8 1 0 0.078312 -0.120145 1.915075 9 1 0 -0.653407 -1.448350 1.041816 10 6 0 -1.428696 0.446700 0.509052 11 1 0 -2.208626 0.382436 1.266332 12 6 0 -1.109578 1.888614 0.193199 13 1 0 -0.435110 1.960454 -0.656366 14 1 0 -0.620410 2.351078 1.047259 15 1 0 -2.021105 2.437204 -0.032904 16 8 0 1.714943 0.665363 0.331344 17 8 0 2.751300 0.806193 -0.637893 18 1 0 2.475848 1.605636 -1.092563 19 8 0 -2.033362 -0.092230 -0.711412 20 8 0 -2.626786 -1.228488 -0.506392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088968 0.000000 3 H 1.770777 1.089636 0.000000 4 H 1.765671 1.086583 1.769564 0.000000 5 C 2.145559 1.514749 2.150763 2.152007 0.000000 6 H 2.459986 2.148758 3.054111 2.506884 1.093282 7 C 2.810068 2.518497 2.720874 3.460483 1.523493 8 H 3.416925 2.922240 2.727455 3.836978 2.137604 9 H 2.454757 2.566680 2.710128 3.623699 2.136202 10 C 4.047075 3.869577 4.221247 4.704048 2.588891 11 H 4.712398 4.621325 4.800614 5.553302 3.498623 12 C 5.040107 4.621585 5.009221 5.239096 3.133226 13 H 4.855718 4.376206 4.928971 4.794785 2.870038 14 H 5.401424 4.817932 5.001947 5.423990 3.397253 15 H 5.953776 5.630270 6.047844 6.254402 4.150643 16 O 3.363103 2.428199 2.719436 2.674276 1.428135 17 O 3.806159 2.866460 3.345216 2.533654 2.313647 18 H 4.516696 3.658694 4.206084 3.387495 2.810210 19 O 4.082310 4.205015 4.823003 4.948595 3.071665 20 O 4.021523 4.438994 4.986898 5.283367 3.670715 6 7 8 9 10 6 H 0.000000 7 C 2.160371 0.000000 8 H 3.019840 1.091392 0.000000 9 H 2.665379 1.088964 1.749892 0.000000 10 C 2.687291 1.519919 2.137589 2.115686 0.000000 11 H 3.718777 2.135595 2.429721 2.412653 1.088987 12 C 3.095666 2.581164 2.900182 3.473265 1.510203 13 H 2.582800 2.879246 3.347358 3.814633 2.153338 14 H 3.647202 2.813113 2.710768 3.799576 2.137674 15 H 3.975730 3.502625 3.839558 4.257129 2.146339 16 O 2.053465 2.344144 2.409104 3.252942 3.156241 17 O 2.484662 3.619718 3.810592 4.415475 4.349378 18 H 2.724378 3.971733 4.215731 4.865660 4.376502 19 O 2.672071 2.436127 3.370220 2.610967 1.464787 20 O 3.384665 2.874335 3.795983 2.517839 2.296258 11 12 13 14 15 11 H 0.000000 12 C 2.151300 0.000000 13 H 3.054876 1.087119 0.000000 14 H 2.538892 1.087464 1.757629 0.000000 15 H 2.438288 1.087637 1.769569 1.770908 0.000000 16 O 4.043345 3.081127 2.697325 2.967835 4.150921 17 O 5.329776 4.094964 3.389081 4.073676 5.079572 18 H 5.385620 3.819494 2.964766 3.836839 4.694354 19 O 2.041445 2.365468 2.602106 3.325525 2.618885 20 O 2.431560 3.536619 3.872375 4.387787 3.745442 16 17 18 19 20 16 O 0.000000 17 O 1.425935 0.000000 18 H 1.868316 0.960057 0.000000 19 O 3.963720 4.868836 4.833322 0.000000 20 O 4.810310 5.751611 5.866237 1.298178 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.075407 -2.627503 -0.190431 2 6 0 1.689909 -1.785297 0.124095 3 1 0 1.975158 -1.929763 1.165762 4 1 0 2.588853 -1.767445 -0.486022 5 6 0 0.914306 -0.493762 -0.033520 6 1 0 0.581579 -0.383482 -1.069086 7 6 0 -0.277933 -0.425572 0.912497 8 1 0 0.076953 -0.112436 1.895930 9 1 0 -0.684817 -1.428758 1.030410 10 6 0 -1.425648 0.479429 0.495510 11 1 0 -2.202933 0.432686 1.256783 12 6 0 -1.080053 1.913880 0.173595 13 1 0 -0.408517 1.969976 -0.679470 14 1 0 -0.577753 2.369303 1.023808 15 1 0 -1.981820 2.479456 -0.049772 16 8 0 1.720739 0.636196 0.301785 17 8 0 2.754845 0.753847 -0.672933 18 1 0 2.492783 1.557129 -1.128752 19 8 0 -2.046723 -0.051303 -0.720298 20 8 0 -2.661159 -1.175144 -0.508832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4307894 0.9948453 0.8109164 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 499.6350556597 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 499.6229360303 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004617 0.000162 0.004161 Ang= 0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864988454 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000275840 -0.000665443 -0.000168354 2 6 0.000124959 -0.000394468 -0.000283350 3 1 0.000264872 -0.000192887 0.000689781 4 1 0.000651382 0.000025409 -0.000341973 5 6 0.000047198 0.000197485 -0.000360340 6 1 -0.000144879 0.000142511 -0.000934256 7 6 0.000041749 0.000167830 0.000092438 8 1 -0.000029778 0.000286364 0.000571704 9 1 -0.000159823 -0.000549582 0.000291332 10 6 -0.000348209 -0.000492179 0.000111159 11 1 -0.000449481 0.000016270 0.000829830 12 6 0.000395657 -0.000424138 0.000313789 13 1 0.000639901 0.000239012 -0.000979758 14 1 0.000255803 0.000154526 0.000551553 15 1 -0.000352671 0.000457072 -0.000376560 16 8 0.000046006 0.001203631 -0.000242794 17 8 0.000008787 -0.002046613 0.001763212 18 1 -0.000860320 0.001702242 -0.001043556 19 8 0.000577034 0.001127011 -0.000687270 20 8 -0.000432349 -0.000954054 0.000203413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046613 RMS 0.000640503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156702 RMS 0.000578516 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-04 DEPred=-3.42D-04 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 7.8960D-01 5.8571D-01 Trust test= 6.81D-01 RLast= 1.95D-01 DXMaxT set to 5.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00351 0.00415 0.00484 0.00500 Eigenvalues --- 0.00594 0.01124 0.03198 0.03757 0.04271 Eigenvalues --- 0.04744 0.04911 0.05071 0.05656 0.05661 Eigenvalues --- 0.05726 0.05788 0.07476 0.08054 0.08946 Eigenvalues --- 0.12670 0.14663 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16044 0.16814 0.17494 Eigenvalues --- 0.19281 0.19747 0.21485 0.25015 0.26462 Eigenvalues --- 0.29010 0.29872 0.30265 0.30384 0.33871 Eigenvalues --- 0.33911 0.34070 0.34115 0.34176 0.34252 Eigenvalues --- 0.34268 0.34320 0.34408 0.34665 0.36182 Eigenvalues --- 0.37107 0.39941 0.54114 0.59103 RFO step: Lambda=-1.23671320D-04 EMin= 3.43855066D-03 Quartic linear search produced a step of -0.22257. Iteration 1 RMS(Cart)= 0.03031833 RMS(Int)= 0.00054399 Iteration 2 RMS(Cart)= 0.00060184 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00072 0.00047 0.00084 0.00131 2.05916 R2 2.05911 0.00075 0.00044 0.00097 0.00141 2.06052 R3 2.05334 0.00073 0.00039 0.00099 0.00138 2.05472 R4 2.86246 0.00143 0.00019 0.00350 0.00369 2.86615 R5 2.06600 0.00094 0.00008 0.00206 0.00214 2.06814 R6 2.87899 0.00046 -0.00065 0.00264 0.00199 2.88098 R7 2.69878 0.00036 0.00095 -0.00088 0.00007 2.69886 R8 2.06243 0.00059 0.00045 0.00059 0.00104 2.06347 R9 2.05784 0.00060 0.00052 0.00045 0.00097 2.05881 R10 2.87223 -0.00013 -0.00095 0.00165 0.00070 2.87293 R11 2.05789 0.00090 0.00028 0.00155 0.00184 2.05973 R12 2.85387 0.00071 -0.00032 0.00259 0.00226 2.85613 R13 2.76805 0.00028 0.00135 -0.00165 -0.00030 2.76774 R14 2.05436 0.00118 0.00049 0.00178 0.00227 2.05663 R15 2.05501 0.00061 0.00051 0.00051 0.00102 2.05603 R16 2.05534 0.00060 0.00042 0.00066 0.00108 2.05642 R17 2.69463 -0.00114 0.00348 -0.00845 -0.00497 2.68966 R18 1.81424 0.00216 0.00097 0.00152 0.00249 1.81673 R19 2.45320 0.00106 0.00248 -0.00303 -0.00054 2.45266 A1 1.89790 -0.00015 0.00017 -0.00085 -0.00068 1.89722 A2 1.89376 -0.00008 0.00017 -0.00056 -0.00038 1.89338 A3 1.91818 0.00022 -0.00001 0.00127 0.00126 1.91944 A4 1.89904 -0.00010 -0.00003 -0.00080 -0.00083 1.89821 A5 1.92470 0.00012 0.00045 -0.00031 0.00014 1.92484 A6 1.92963 -0.00002 -0.00074 0.00118 0.00045 1.93007 A7 1.91814 -0.00041 0.00125 -0.00184 -0.00058 1.91755 A8 1.95439 0.00083 0.00007 0.00367 0.00374 1.95813 A9 1.94020 0.00071 0.00038 0.00259 0.00298 1.94317 A10 1.92356 0.00011 0.00085 -0.00068 0.00016 1.92372 A11 1.89066 0.00003 -0.00011 -0.00229 -0.00241 1.88825 A12 1.83454 -0.00130 -0.00260 -0.00158 -0.00420 1.83034 A13 1.89432 0.00070 0.00049 -0.00113 -0.00067 1.89365 A14 1.89484 0.00062 0.00013 0.00494 0.00507 1.89992 A15 2.03446 -0.00193 -0.00153 -0.00416 -0.00571 2.02875 A16 1.86319 -0.00033 0.00070 -0.00086 -0.00015 1.86304 A17 1.89855 0.00018 -0.00077 -0.00242 -0.00322 1.89533 A18 1.87139 0.00086 0.00118 0.00393 0.00511 1.87650 A19 1.89825 0.00035 0.00063 0.00117 0.00179 1.90004 A20 2.03895 -0.00133 -0.00076 -0.00556 -0.00631 2.03264 A21 1.90938 0.00048 -0.00110 0.00230 0.00120 1.91057 A22 1.93170 0.00053 0.00170 -0.00017 0.00153 1.93323 A23 1.83594 -0.00002 0.00083 0.00241 0.00323 1.83917 A24 1.83823 0.00011 -0.00126 0.00071 -0.00054 1.83768 A25 1.93653 0.00017 0.00031 0.00015 0.00046 1.93699 A26 1.91435 -0.00025 -0.00081 0.00049 -0.00032 1.91403 A27 1.92620 0.00034 -0.00019 0.00204 0.00185 1.92805 A28 1.88238 0.00003 0.00024 -0.00041 -0.00018 1.88221 A29 1.90093 -0.00031 0.00041 -0.00253 -0.00212 1.89881 A30 1.90261 0.00000 0.00005 0.00019 0.00024 1.90285 A31 1.89052 -0.00055 -0.00438 0.00657 0.00219 1.89271 A32 1.76769 -0.00031 -0.00550 0.00881 0.00331 1.77100 A33 1.95967 -0.00011 -0.00373 0.00676 0.00303 1.96270 D1 -0.99259 -0.00005 0.00041 -0.00036 0.00005 -0.99254 D2 1.15142 0.00037 0.00245 -0.00001 0.00243 1.15385 D3 -3.08555 -0.00028 -0.00052 0.00205 0.00153 -3.08402 D4 -3.08474 -0.00009 -0.00008 0.00008 0.00000 -3.08474 D5 -0.94073 0.00033 0.00197 0.00043 0.00239 -0.93834 D6 1.10549 -0.00031 -0.00101 0.00249 0.00148 1.10697 D7 1.09754 -0.00002 0.00015 0.00051 0.00066 1.09820 D8 -3.04164 0.00039 0.00219 0.00086 0.00305 -3.03859 D9 -0.99542 -0.00025 -0.00078 0.00292 0.00214 -0.99328 D10 1.41710 0.00027 -0.01263 -0.01349 -0.02614 1.39096 D11 -0.60188 -0.00004 -0.01380 -0.01452 -0.02832 -0.63019 D12 -2.71620 -0.00032 -0.01438 -0.02068 -0.03506 -2.75126 D13 -2.72515 0.00040 -0.01036 -0.01379 -0.02416 -2.74931 D14 1.53906 0.00009 -0.01152 -0.01481 -0.02634 1.51272 D15 -0.57527 -0.00019 -0.01210 -0.02098 -0.03308 -0.60835 D16 -0.69153 -0.00022 -0.01150 -0.01767 -0.02917 -0.72070 D17 -2.71051 -0.00054 -0.01266 -0.01869 -0.03135 -2.74186 D18 1.45835 -0.00082 -0.01324 -0.02486 -0.03809 1.42026 D19 1.17253 -0.00022 -0.00181 0.00160 -0.00021 1.17231 D20 -0.93668 -0.00018 -0.00353 0.00376 0.00024 -0.93644 D21 -2.99272 0.00036 -0.00312 0.00647 0.00335 -2.98938 D22 -3.14147 0.00035 -0.00386 0.01959 0.01573 -3.12574 D23 -0.94004 0.00032 -0.00158 0.01599 0.01441 -0.92563 D24 1.14514 -0.00007 -0.00459 0.01488 0.01028 1.15542 D25 -0.99378 0.00002 -0.00495 0.01306 0.00812 -0.98567 D26 1.20765 0.00000 -0.00267 0.00945 0.00679 1.21445 D27 -2.99035 -0.00040 -0.00568 0.00835 0.00267 -2.98769 D28 1.01503 0.00016 -0.00390 0.01288 0.00898 1.02401 D29 -3.06672 0.00014 -0.00162 0.00928 0.00766 -3.05907 D30 -0.98155 -0.00025 -0.00463 0.00817 0.00353 -0.97801 D31 1.09487 -0.00002 -0.00375 0.00102 -0.00273 1.09214 D32 -0.98304 0.00000 -0.00372 0.00113 -0.00259 -0.98564 D33 -3.07953 -0.00006 -0.00315 -0.00070 -0.00385 -3.08339 D34 -3.00360 -0.00015 -0.00199 -0.00206 -0.00406 -3.00766 D35 1.20167 -0.00014 -0.00196 -0.00196 -0.00392 1.19775 D36 -0.89481 -0.00020 -0.00140 -0.00379 -0.00518 -0.90000 D37 -1.02801 0.00012 -0.00092 0.00104 0.00012 -1.02789 D38 -3.10592 0.00014 -0.00089 0.00114 0.00025 -3.10567 D39 1.08078 0.00008 -0.00032 -0.00069 -0.00101 1.07977 D40 1.18469 0.00059 0.00376 -0.00629 -0.00251 1.18217 D41 -0.85171 -0.00003 0.00313 -0.01003 -0.00690 -0.85861 D42 -2.89352 -0.00067 0.00140 -0.01122 -0.00982 -2.90335 D43 1.93879 -0.00034 0.01028 -0.06656 -0.05628 1.88251 Item Value Threshold Converged? Maximum Force 0.002157 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.136749 0.001800 NO RMS Displacement 0.030248 0.001200 NO Predicted change in Energy=-8.031697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.170060 -2.616812 -0.157791 2 6 0 1.748703 -1.749644 0.159310 3 1 0 2.029712 -1.880100 1.204750 4 1 0 2.653060 -1.699982 -0.442288 5 6 0 0.925409 -0.487182 -0.010284 6 1 0 0.598414 -0.393325 -1.050480 7 6 0 -0.277822 -0.454340 0.925346 8 1 0 0.062446 -0.148089 1.916689 9 1 0 -0.672380 -1.464743 1.027182 10 6 0 -1.429189 0.446591 0.508257 11 1 0 -2.211810 0.391384 1.264874 12 6 0 -1.081571 1.884985 0.200824 13 1 0 -0.400813 1.948966 -0.645886 14 1 0 -0.587951 2.334086 1.060125 15 1 0 -1.980874 2.453130 -0.028661 16 8 0 1.682776 0.676104 0.325633 17 8 0 2.718640 0.832757 -0.637821 18 1 0 2.403483 1.592464 -1.135576 19 8 0 -2.037179 -0.074463 -0.718111 20 8 0 -2.643690 -1.206169 -0.528621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089660 0.000000 3 H 1.771514 1.090381 0.000000 4 H 1.766580 1.087312 1.770237 0.000000 5 C 2.148706 1.516702 2.153140 2.154597 0.000000 6 H 2.463244 2.150897 3.056988 2.509745 1.094413 7 C 2.818836 2.524169 2.726824 3.465850 1.524548 8 H 3.409527 2.914932 2.716037 3.832026 2.138438 9 H 2.475078 2.587665 2.739590 3.643244 2.141236 10 C 4.072365 3.878686 4.226415 4.709147 2.585527 11 H 4.744498 4.635940 4.811835 5.563737 3.498578 12 C 5.046248 4.606810 4.986362 5.216613 3.114436 13 H 4.853062 4.352985 4.898372 4.762606 2.845641 14 H 5.393081 4.790436 4.963108 5.388423 3.375736 15 H 5.970710 5.622134 6.031831 6.236407 4.134278 16 O 3.367473 2.432338 2.725324 2.678981 1.428174 17 O 3.811569 2.871409 3.351012 2.541122 2.313378 18 H 4.493930 3.643509 4.204228 3.373891 2.788533 19 O 4.130846 4.231903 4.847404 4.971593 3.073806 20 O 4.083150 4.479032 5.029855 5.320419 3.677510 6 7 8 9 10 6 H 0.000000 7 C 2.162267 0.000000 8 H 3.025144 1.091941 0.000000 9 H 2.660739 1.089477 1.750648 0.000000 10 C 2.691894 1.520291 2.135954 2.120198 0.000000 11 H 3.724781 2.137952 2.426548 2.423128 1.089960 12 C 3.094964 2.577476 2.895920 3.474331 1.511400 13 H 2.578464 2.873982 3.343507 3.811340 2.155629 14 H 3.647038 2.808855 2.705164 3.799910 2.138897 15 H 3.974814 3.501984 3.837432 4.263413 2.149148 16 O 2.052610 2.341261 2.415828 3.259165 3.125757 17 O 2.483731 3.616475 3.813522 4.421510 4.320544 18 H 2.684935 3.952999 4.222121 4.846130 4.324880 19 O 2.675536 2.437334 3.369870 2.615647 1.464626 20 O 3.382941 2.876908 3.797664 2.524569 2.298204 11 12 13 14 15 11 H 0.000000 12 C 2.154179 0.000000 13 H 3.058885 1.088321 0.000000 14 H 2.540263 1.088004 1.758924 0.000000 15 H 2.444865 1.088209 1.769672 1.771965 0.000000 16 O 4.016347 3.019700 2.627807 2.905957 4.087258 17 O 5.303244 4.031391 3.313152 4.008809 5.008204 18 H 5.339072 3.743947 2.868966 3.784149 4.603107 19 O 2.044442 2.365811 2.603300 3.326184 2.620541 20 O 2.440353 3.539426 3.872870 4.391308 3.752300 16 17 18 19 20 16 O 0.000000 17 O 1.423305 0.000000 18 H 1.869296 0.961373 0.000000 19 O 3.935838 4.842242 4.761555 0.000000 20 O 4.794894 5.737920 5.802990 1.297891 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.114393 -2.641523 -0.191229 2 6 0 1.712852 -1.786798 0.122859 3 1 0 2.000296 -1.925456 1.165490 4 1 0 2.612753 -1.753529 -0.486501 5 6 0 0.913313 -0.507847 -0.036535 6 1 0 0.579215 -0.404882 -1.073607 7 6 0 -0.280852 -0.453557 0.909652 8 1 0 0.074027 -0.156632 1.898707 9 1 0 -0.694469 -1.456202 1.012535 10 6 0 -1.417708 0.471063 0.504783 11 1 0 -2.194663 0.429444 1.268079 12 6 0 -1.044319 1.903067 0.197738 13 1 0 -0.369812 1.955706 -0.654737 14 1 0 -0.534439 2.340113 1.053755 15 1 0 -1.934139 2.489498 -0.022529 16 8 0 1.696492 0.639349 0.295509 17 8 0 2.726845 0.777904 -0.676588 18 1 0 2.422501 1.544970 -1.169764 19 8 0 -2.046548 -0.034720 -0.717458 20 8 0 -2.673712 -1.154668 -0.525360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4279117 1.0003202 0.8155799 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.1530367360 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.1408581272 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004636 -0.001155 0.000092 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865052549 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000148888 -0.000189366 -0.000057406 2 6 -0.000182667 0.000105512 0.000080817 3 1 0.000112541 -0.000076658 0.000238496 4 1 0.000175451 0.000154915 -0.000137501 5 6 -0.000197443 -0.000379579 -0.000355810 6 1 -0.000217788 -0.000127512 -0.000302463 7 6 0.000434929 0.000162945 -0.000002740 8 1 0.000036752 0.000088445 0.000273252 9 1 0.000022762 -0.000259531 -0.000097154 10 6 -0.000123746 -0.000286520 0.000202028 11 1 -0.000134950 -0.000006422 0.000193624 12 6 -0.000193195 -0.000000093 -0.000130551 13 1 -0.000027586 0.000089960 -0.000150010 14 1 0.000071269 0.000010875 0.000129144 15 1 -0.000266096 0.000111926 -0.000108363 16 8 0.000385626 0.000324935 0.000522150 17 8 0.000516379 -0.001017617 0.000531222 18 1 -0.000479938 0.000834441 -0.000522886 19 8 0.000632096 0.001521269 -0.000913451 20 8 -0.000415508 -0.001061925 0.000607603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521269 RMS 0.000408838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207501 RMS 0.000290347 Search for a local minimum. Step number 4 out of a maximum of 105 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= -6.41D-05 DEPred=-8.03D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 9.8504D-01 3.4158D-01 Trust test= 7.98D-01 RLast= 1.14D-01 DXMaxT set to 5.86D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00339 0.00388 0.00415 0.00447 0.00504 Eigenvalues --- 0.00592 0.01134 0.03417 0.03789 0.04245 Eigenvalues --- 0.04744 0.05030 0.05181 0.05635 0.05656 Eigenvalues --- 0.05721 0.05792 0.07562 0.08004 0.08906 Eigenvalues --- 0.12628 0.15369 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16021 0.16161 0.16819 0.17382 Eigenvalues --- 0.19442 0.20479 0.23642 0.26252 0.26929 Eigenvalues --- 0.28901 0.29284 0.30148 0.31469 0.33810 Eigenvalues --- 0.33882 0.34061 0.34091 0.34166 0.34226 Eigenvalues --- 0.34265 0.34291 0.34406 0.34675 0.35170 Eigenvalues --- 0.36683 0.39694 0.52680 0.59805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.46009953D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78778 0.21222 Iteration 1 RMS(Cart)= 0.01160630 RMS(Int)= 0.00003786 Iteration 2 RMS(Cart)= 0.00006905 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00025 -0.00028 0.00109 0.00081 2.05997 R2 2.06052 0.00027 -0.00030 0.00116 0.00086 2.06138 R3 2.05472 0.00023 -0.00029 0.00106 0.00076 2.05548 R4 2.86615 0.00000 -0.00078 0.00143 0.00064 2.86680 R5 2.06814 0.00034 -0.00045 0.00155 0.00110 2.06924 R6 2.88098 -0.00002 -0.00042 0.00057 0.00015 2.88113 R7 2.69886 0.00046 -0.00002 0.00098 0.00096 2.69982 R8 2.06347 0.00028 -0.00022 0.00106 0.00084 2.06431 R9 2.05881 0.00022 -0.00021 0.00091 0.00071 2.05952 R10 2.87293 0.00062 -0.00015 0.00158 0.00143 2.87437 R11 2.05973 0.00023 -0.00039 0.00123 0.00084 2.06057 R12 2.85613 0.00016 -0.00048 0.00118 0.00070 2.85683 R13 2.76774 0.00000 0.00006 0.00005 0.00011 2.76785 R14 2.05663 0.00011 -0.00048 0.00117 0.00069 2.05732 R15 2.05603 0.00014 -0.00022 0.00075 0.00054 2.05656 R16 2.05642 0.00030 -0.00023 0.00110 0.00087 2.05728 R17 2.68966 0.00000 0.00105 -0.00148 -0.00043 2.68923 R18 1.81673 0.00109 -0.00053 0.00257 0.00204 1.81877 R19 2.45266 0.00121 0.00012 0.00153 0.00164 2.45430 A1 1.89722 -0.00003 0.00014 -0.00014 0.00001 1.89723 A2 1.89338 0.00010 0.00008 0.00025 0.00033 1.89371 A3 1.91944 0.00000 -0.00027 0.00058 0.00031 1.91975 A4 1.89821 0.00002 0.00018 -0.00038 -0.00020 1.89801 A5 1.92484 0.00013 -0.00003 0.00072 0.00069 1.92553 A6 1.93007 -0.00022 -0.00009 -0.00104 -0.00114 1.92893 A7 1.91755 -0.00001 0.00012 -0.00038 -0.00025 1.91730 A8 1.95813 -0.00004 -0.00079 0.00056 -0.00024 1.95789 A9 1.94317 -0.00022 -0.00063 -0.00023 -0.00087 1.94231 A10 1.92372 -0.00001 -0.00003 0.00037 0.00034 1.92406 A11 1.88825 0.00020 0.00051 0.00171 0.00222 1.89047 A12 1.83034 0.00010 0.00089 -0.00202 -0.00113 1.82921 A13 1.89365 -0.00011 0.00014 0.00112 0.00127 1.89492 A14 1.89992 -0.00036 -0.00108 -0.00096 -0.00203 1.89788 A15 2.02875 0.00070 0.00121 -0.00009 0.00112 2.02987 A16 1.86304 0.00012 0.00003 -0.00008 -0.00005 1.86299 A17 1.89533 -0.00015 0.00068 -0.00014 0.00054 1.89587 A18 1.87650 -0.00023 -0.00108 0.00013 -0.00096 1.87554 A19 1.90004 -0.00031 -0.00038 -0.00028 -0.00066 1.89938 A20 2.03264 0.00086 0.00134 0.00075 0.00209 2.03473 A21 1.91057 -0.00015 -0.00025 -0.00012 -0.00038 1.91020 A22 1.93323 -0.00022 -0.00032 0.00005 -0.00027 1.93296 A23 1.83917 0.00022 -0.00069 0.00158 0.00089 1.84006 A24 1.83768 -0.00044 0.00012 -0.00191 -0.00179 1.83589 A25 1.93699 0.00013 -0.00010 0.00081 0.00071 1.93771 A26 1.91403 -0.00006 0.00007 -0.00039 -0.00032 1.91371 A27 1.92805 -0.00008 -0.00039 0.00018 -0.00021 1.92783 A28 1.88221 0.00001 0.00004 0.00033 0.00037 1.88258 A29 1.89881 -0.00007 0.00045 -0.00132 -0.00087 1.89794 A30 1.90285 0.00007 -0.00005 0.00038 0.00033 1.90318 A31 1.89271 -0.00032 -0.00047 -0.00076 -0.00123 1.89148 A32 1.77100 -0.00022 -0.00070 -0.00057 -0.00127 1.76973 A33 1.96270 -0.00111 -0.00064 -0.00262 -0.00326 1.95943 D1 -0.99254 0.00007 -0.00001 0.00155 0.00154 -0.99101 D2 1.15385 0.00002 -0.00052 0.00214 0.00162 1.15548 D3 -3.08402 -0.00003 -0.00032 -0.00020 -0.00052 -3.08454 D4 -3.08474 0.00003 0.00000 0.00089 0.00089 -3.08384 D5 -0.93834 -0.00002 -0.00051 0.00149 0.00098 -0.93736 D6 1.10697 -0.00007 -0.00031 -0.00085 -0.00116 1.10581 D7 1.09820 0.00006 -0.00014 0.00157 0.00143 1.09963 D8 -3.03859 0.00001 -0.00065 0.00216 0.00152 -3.03707 D9 -0.99328 -0.00004 -0.00045 -0.00017 -0.00063 -0.99390 D10 1.39096 -0.00008 0.00555 0.00759 0.01314 1.40411 D11 -0.63019 0.00003 0.00601 0.00759 0.01360 -0.61659 D12 -2.75126 0.00013 0.00744 0.00824 0.01568 -2.73558 D13 -2.74931 -0.00013 0.00513 0.00777 0.01289 -2.73642 D14 1.51272 -0.00002 0.00559 0.00776 0.01335 1.52607 D15 -0.60835 0.00008 0.00702 0.00841 0.01543 -0.59292 D16 -0.72070 0.00015 0.00619 0.00885 0.01504 -0.70566 D17 -2.74186 0.00026 0.00665 0.00885 0.01550 -2.72636 D18 1.42026 0.00036 0.00808 0.00950 0.01758 1.43784 D19 1.17231 -0.00002 0.00005 -0.00277 -0.00272 1.16959 D20 -0.93644 0.00000 -0.00005 -0.00327 -0.00332 -0.93976 D21 -2.98938 -0.00014 -0.00071 -0.00348 -0.00419 -2.99356 D22 -3.12574 -0.00019 -0.00334 -0.00095 -0.00428 -3.13003 D23 -0.92563 -0.00009 -0.00306 -0.00052 -0.00358 -0.92921 D24 1.15542 -0.00019 -0.00218 -0.00260 -0.00478 1.15064 D25 -0.98567 0.00004 -0.00172 0.00036 -0.00136 -0.98703 D26 1.21445 0.00014 -0.00144 0.00079 -0.00066 1.21379 D27 -2.98769 0.00004 -0.00057 -0.00129 -0.00186 -2.98955 D28 1.02401 -0.00001 -0.00191 0.00026 -0.00164 1.02237 D29 -3.05907 0.00009 -0.00162 0.00069 -0.00094 -3.06000 D30 -0.97801 -0.00001 -0.00075 -0.00139 -0.00214 -0.98015 D31 1.09214 0.00003 0.00058 0.00144 0.00202 1.09415 D32 -0.98564 -0.00003 0.00055 0.00077 0.00132 -0.98432 D33 -3.08339 -0.00002 0.00082 0.00043 0.00125 -3.08214 D34 -3.00766 0.00011 0.00086 0.00171 0.00257 -3.00508 D35 1.19775 0.00005 0.00083 0.00104 0.00187 1.19963 D36 -0.90000 0.00005 0.00110 0.00070 0.00180 -0.89819 D37 -1.02789 0.00002 -0.00002 0.00256 0.00254 -1.02535 D38 -3.10567 -0.00004 -0.00005 0.00189 0.00184 -3.10383 D39 1.07977 -0.00003 0.00021 0.00155 0.00177 1.08154 D40 1.18217 -0.00036 0.00053 -0.00586 -0.00533 1.17684 D41 -0.85861 -0.00004 0.00146 -0.00632 -0.00485 -0.86346 D42 -2.90335 0.00031 0.00208 -0.00623 -0.00414 -2.90749 D43 1.88251 -0.00009 0.01194 -0.03581 -0.02386 1.85864 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.027866 0.001800 NO RMS Displacement 0.011619 0.001200 NO Predicted change in Energy=-1.862318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.158930 -2.613348 -0.171476 2 6 0 1.743298 -1.751802 0.151856 3 1 0 2.024354 -1.891908 1.196510 4 1 0 2.647986 -1.702821 -0.450028 5 6 0 0.928304 -0.482401 -0.008846 6 1 0 0.600682 -0.379960 -1.048648 7 6 0 -0.273465 -0.447451 0.928715 8 1 0 0.066883 -0.136736 1.919130 9 1 0 -0.664736 -1.459149 1.034304 10 6 0 -1.429625 0.447578 0.509421 11 1 0 -2.211858 0.389974 1.266901 12 6 0 -1.091549 1.887565 0.197024 13 1 0 -0.413419 1.954168 -0.652059 14 1 0 -0.598710 2.342006 1.054323 15 1 0 -1.995373 2.449488 -0.032196 16 8 0 1.694436 0.673014 0.336401 17 8 0 2.733386 0.825764 -0.624019 18 1 0 2.413632 1.578045 -1.132099 19 8 0 -2.034470 -0.079179 -0.716136 20 8 0 -2.629263 -1.217229 -0.521605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090088 0.000000 3 H 1.772237 1.090837 0.000000 4 H 1.767467 1.087716 1.770808 0.000000 5 C 2.149552 1.517043 2.154280 2.154385 0.000000 6 H 2.463553 2.151448 3.058359 2.509932 1.094996 7 C 2.820158 2.524316 2.727296 3.465799 1.524628 8 H 3.420060 2.922680 2.726628 3.837659 2.139771 9 H 2.472214 2.581276 2.728515 3.638234 2.140087 10 C 4.066142 3.877185 4.227914 4.708680 2.587139 11 H 4.738258 4.633982 4.812217 5.562888 3.499884 12 C 5.045659 4.613392 4.999224 5.224334 3.120725 13 H 4.854425 4.362559 4.914493 4.773529 2.854962 14 H 5.398835 4.801948 4.982641 5.400438 3.382214 15 H 5.966686 5.626932 6.042818 6.243159 4.140580 16 O 3.368217 2.432319 2.725336 2.678118 1.428684 17 O 3.809357 2.868118 3.347057 2.536002 2.312586 18 H 4.479381 3.631221 4.196967 3.359200 2.777289 19 O 4.112964 4.221683 4.839241 4.963106 3.072601 20 O 4.052425 4.456300 5.006323 5.300027 3.668675 6 7 8 9 10 6 H 0.000000 7 C 2.163019 0.000000 8 H 3.025195 1.092383 0.000000 9 H 2.665449 1.089851 1.751273 0.000000 10 C 2.689711 1.521049 2.137343 2.120416 0.000000 11 H 3.723567 2.138462 2.428062 2.422178 1.090405 12 C 3.091442 2.580103 2.899209 3.476162 1.511771 13 H 2.575624 2.878577 3.348669 3.815457 2.156739 14 H 3.642819 2.811161 2.708333 3.801781 2.139204 15 H 3.972210 3.504364 3.840459 4.264441 2.149666 16 O 2.055094 2.340708 2.410323 3.255592 3.136960 17 O 2.486464 3.615689 3.808444 4.417928 4.331093 18 H 2.669744 3.945893 4.213989 4.836754 4.329338 19 O 2.673025 2.437683 3.370997 2.616205 1.464685 20 O 3.378068 2.871546 3.793923 2.517687 2.296460 11 12 13 14 15 11 H 0.000000 12 C 2.154649 0.000000 13 H 3.059983 1.088686 0.000000 14 H 2.541233 1.088287 1.759685 0.000000 15 H 2.444610 1.088667 1.769788 1.772778 0.000000 16 O 4.025553 3.042413 2.657341 2.925657 4.111741 17 O 5.312337 4.053598 3.343122 4.027242 5.034669 18 H 5.344330 3.761470 2.892079 3.799773 4.626934 19 O 2.045485 2.364539 2.601233 3.325367 2.619820 20 O 2.440509 3.538466 3.871013 4.390313 3.753152 16 17 18 19 20 16 O 0.000000 17 O 1.423079 0.000000 18 H 1.868907 0.962453 0.000000 19 O 3.946945 4.853850 4.764979 0.000000 20 O 4.796204 5.739539 5.798021 1.298760 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.100763 -2.636521 -0.196542 2 6 0 1.704579 -1.785910 0.119938 3 1 0 1.992156 -1.929614 1.162327 4 1 0 2.604653 -1.755545 -0.490038 5 6 0 0.912949 -0.501218 -0.035972 6 1 0 0.578131 -0.394261 -1.073023 7 6 0 -0.279522 -0.441315 0.912140 8 1 0 0.075589 -0.135530 1.898898 9 1 0 -0.689377 -1.445045 1.023140 10 6 0 -1.421800 0.475242 0.501394 11 1 0 -2.198229 0.434153 1.265889 12 6 0 -1.058666 1.907849 0.183242 13 1 0 -0.386959 1.959795 -0.671947 14 1 0 -0.549497 2.354142 1.035262 15 1 0 -1.953432 2.486800 -0.039035 16 8 0 1.704380 0.639717 0.300246 17 8 0 2.737504 0.770598 -0.669641 18 1 0 2.427883 1.528051 -1.176311 19 8 0 -2.047631 -0.041825 -0.717737 20 8 0 -2.662619 -1.167778 -0.515751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4279681 0.9995833 0.8142971 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 499.9650879208 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 499.9529155472 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002299 0.000419 -0.000403 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865066525 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012910 0.000054792 0.000012731 2 6 -0.000042792 0.000017827 -0.000029413 3 1 -0.000026420 0.000019272 -0.000038542 4 1 -0.000039799 0.000053019 0.000024304 5 6 -0.000161892 -0.000332769 0.000206221 6 1 -0.000009142 0.000008990 0.000035604 7 6 -0.000006635 -0.000047240 0.000031420 8 1 0.000004300 0.000028397 -0.000082118 9 1 -0.000044538 0.000050946 0.000013306 10 6 0.000109679 -0.000035737 0.000048231 11 1 0.000043981 0.000009308 -0.000073060 12 6 0.000060730 -0.000009627 0.000123059 13 1 0.000053234 -0.000072912 0.000031665 14 1 -0.000013190 0.000007598 -0.000021458 15 1 0.000011798 -0.000040216 -0.000020872 16 8 -0.000049855 0.000049841 -0.000058560 17 8 0.000077869 0.000202251 -0.000025778 18 1 0.000139898 0.000077305 -0.000106515 19 8 0.000214417 0.000497339 -0.000126630 20 8 -0.000308733 -0.000538385 0.000056406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538385 RMS 0.000132600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620458 RMS 0.000129377 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.40D-05 DEPred=-1.86D-05 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 9.8504D-01 1.5904D-01 Trust test= 7.50D-01 RLast= 5.30D-02 DXMaxT set to 5.86D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00355 0.00399 0.00417 0.00489 0.00535 Eigenvalues --- 0.00592 0.01127 0.03443 0.03779 0.04242 Eigenvalues --- 0.04765 0.04979 0.05248 0.05621 0.05659 Eigenvalues --- 0.05716 0.05803 0.07586 0.08009 0.08920 Eigenvalues --- 0.12613 0.15054 0.15975 0.16000 0.16000 Eigenvalues --- 0.16007 0.16105 0.16239 0.16830 0.17339 Eigenvalues --- 0.19461 0.20525 0.23502 0.25615 0.27193 Eigenvalues --- 0.29145 0.30080 0.30976 0.33126 0.33794 Eigenvalues --- 0.33982 0.34074 0.34129 0.34187 0.34251 Eigenvalues --- 0.34281 0.34391 0.34543 0.35148 0.36644 Eigenvalues --- 0.37578 0.40218 0.50601 0.58531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.75296025D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78285 0.21477 0.00238 Iteration 1 RMS(Cart)= 0.00355417 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 -0.00004 -0.00018 0.00019 0.00001 2.05998 R2 2.06138 -0.00005 -0.00019 0.00019 0.00000 2.06138 R3 2.05548 -0.00004 -0.00017 0.00016 -0.00001 2.05548 R4 2.86680 -0.00019 -0.00015 -0.00035 -0.00050 2.86630 R5 2.06924 -0.00003 -0.00024 0.00030 0.00005 2.06929 R6 2.88113 -0.00011 -0.00004 -0.00028 -0.00032 2.88081 R7 2.69982 0.00031 -0.00021 0.00098 0.00077 2.70059 R8 2.06431 -0.00007 -0.00018 0.00016 -0.00003 2.06428 R9 2.05952 -0.00003 -0.00016 0.00018 0.00003 2.05955 R10 2.87437 -0.00024 -0.00031 -0.00002 -0.00034 2.87403 R11 2.06057 -0.00008 -0.00019 0.00009 -0.00010 2.06047 R12 2.85683 -0.00010 -0.00016 -0.00004 -0.00020 2.85663 R13 2.76785 0.00011 -0.00002 0.00031 0.00029 2.76814 R14 2.05732 0.00000 -0.00016 0.00019 0.00004 2.05736 R15 2.05656 -0.00002 -0.00012 0.00014 0.00002 2.05658 R16 2.05728 -0.00003 -0.00019 0.00025 0.00006 2.05735 R17 2.68923 0.00028 0.00010 0.00061 0.00071 2.68994 R18 1.81877 0.00007 -0.00045 0.00083 0.00038 1.81915 R19 2.45430 0.00062 -0.00036 0.00144 0.00109 2.45539 A1 1.89723 0.00003 0.00000 0.00014 0.00014 1.89736 A2 1.89371 0.00006 -0.00007 0.00043 0.00036 1.89407 A3 1.91975 -0.00004 -0.00007 -0.00012 -0.00019 1.91957 A4 1.89801 0.00003 0.00005 0.00008 0.00013 1.89814 A5 1.92553 -0.00001 -0.00015 0.00022 0.00007 1.92559 A6 1.92893 -0.00006 0.00025 -0.00073 -0.00049 1.92845 A7 1.91730 -0.00001 0.00006 -0.00008 -0.00003 1.91727 A8 1.95789 0.00003 0.00004 0.00004 0.00008 1.95797 A9 1.94231 0.00009 0.00018 0.00019 0.00037 1.94268 A10 1.92406 -0.00002 -0.00007 -0.00023 -0.00031 1.92375 A11 1.89047 -0.00004 -0.00048 0.00042 -0.00005 1.89042 A12 1.82921 -0.00006 0.00025 -0.00032 -0.00007 1.82915 A13 1.89492 0.00009 -0.00027 0.00034 0.00007 1.89499 A14 1.89788 0.00015 0.00043 -0.00004 0.00039 1.89827 A15 2.02987 -0.00036 -0.00023 -0.00064 -0.00087 2.02900 A16 1.86299 -0.00004 0.00001 0.00043 0.00044 1.86343 A17 1.89587 0.00008 -0.00011 -0.00001 -0.00012 1.89575 A18 1.87554 0.00010 0.00020 0.00000 0.00020 1.87574 A19 1.89938 0.00012 0.00014 0.00028 0.00042 1.89980 A20 2.03473 -0.00031 -0.00044 -0.00016 -0.00060 2.03413 A21 1.91020 0.00011 0.00008 0.00020 0.00028 1.91048 A22 1.93296 0.00008 0.00005 0.00000 0.00006 1.93302 A23 1.84006 -0.00007 -0.00020 0.00023 0.00003 1.84009 A24 1.83589 0.00009 0.00039 -0.00053 -0.00014 1.83575 A25 1.93771 -0.00011 -0.00016 -0.00031 -0.00046 1.93724 A26 1.91371 0.00004 0.00007 0.00011 0.00018 1.91389 A27 1.92783 -0.00001 0.00004 -0.00014 -0.00010 1.92773 A28 1.88258 0.00001 -0.00008 0.00006 -0.00002 1.88255 A29 1.89794 0.00006 0.00019 -0.00002 0.00018 1.89812 A30 1.90318 0.00001 -0.00007 0.00031 0.00024 1.90342 A31 1.89148 0.00056 0.00026 0.00113 0.00139 1.89287 A32 1.76973 0.00031 0.00027 0.00088 0.00115 1.77088 A33 1.95943 0.00010 0.00070 -0.00108 -0.00037 1.95906 D1 -0.99101 0.00001 -0.00033 0.00120 0.00086 -0.99014 D2 1.15548 0.00000 -0.00036 0.00086 0.00050 1.15598 D3 -3.08454 0.00000 0.00011 0.00060 0.00071 -3.08383 D4 -3.08384 0.00001 -0.00019 0.00096 0.00077 -3.08308 D5 -0.93736 0.00000 -0.00022 0.00063 0.00041 -0.93695 D6 1.10581 0.00000 0.00025 0.00037 0.00062 1.10643 D7 1.09963 0.00001 -0.00031 0.00119 0.00088 1.10051 D8 -3.03707 0.00000 -0.00034 0.00085 0.00052 -3.03656 D9 -0.99390 0.00001 0.00013 0.00060 0.00073 -0.99318 D10 1.40411 0.00006 -0.00279 0.00035 -0.00244 1.40166 D11 -0.61659 -0.00002 -0.00289 -0.00032 -0.00321 -0.61980 D12 -2.73558 -0.00003 -0.00332 0.00015 -0.00317 -2.73875 D13 -2.73642 0.00005 -0.00274 0.00009 -0.00265 -2.73906 D14 1.52607 -0.00003 -0.00284 -0.00057 -0.00341 1.52266 D15 -0.59292 -0.00003 -0.00327 -0.00010 -0.00337 -0.59629 D16 -0.70566 -0.00003 -0.00320 0.00030 -0.00289 -0.70855 D17 -2.72636 -0.00011 -0.00329 -0.00036 -0.00366 -2.73001 D18 1.43784 -0.00012 -0.00373 0.00011 -0.00362 1.43422 D19 1.16959 -0.00001 0.00059 -0.00145 -0.00086 1.16873 D20 -0.93976 -0.00003 0.00072 -0.00174 -0.00102 -0.94078 D21 -2.99356 0.00004 0.00090 -0.00150 -0.00060 -2.99417 D22 -3.13003 0.00005 0.00089 -0.00350 -0.00260 -3.13263 D23 -0.92921 0.00002 0.00074 -0.00337 -0.00263 -0.93184 D24 1.15064 0.00001 0.00101 -0.00403 -0.00302 1.14762 D25 -0.98703 -0.00003 0.00028 -0.00351 -0.00323 -0.99026 D26 1.21379 -0.00006 0.00013 -0.00339 -0.00326 1.21053 D27 -2.98955 -0.00007 0.00040 -0.00404 -0.00364 -2.99319 D28 1.02237 0.00002 0.00034 -0.00301 -0.00268 1.01969 D29 -3.06000 -0.00001 0.00019 -0.00289 -0.00270 -3.06271 D30 -0.98015 -0.00002 0.00046 -0.00355 -0.00309 -0.98324 D31 1.09415 -0.00002 -0.00043 -0.00244 -0.00287 1.09128 D32 -0.98432 0.00001 -0.00028 -0.00239 -0.00267 -0.98699 D33 -3.08214 -0.00002 -0.00026 -0.00276 -0.00302 -3.08516 D34 -3.00508 -0.00003 -0.00055 -0.00218 -0.00273 -3.00781 D35 1.19963 -0.00001 -0.00040 -0.00213 -0.00252 1.19710 D36 -0.89819 -0.00004 -0.00038 -0.00249 -0.00287 -0.90106 D37 -1.02535 -0.00004 -0.00055 -0.00219 -0.00274 -1.02810 D38 -3.10383 -0.00001 -0.00040 -0.00214 -0.00254 -3.10637 D39 1.08154 -0.00004 -0.00038 -0.00251 -0.00289 1.07865 D40 1.17684 0.00015 0.00116 0.00026 0.00142 1.17827 D41 -0.86346 -0.00001 0.00107 -0.00029 0.00078 -0.86269 D42 -2.90749 -0.00010 0.00092 -0.00016 0.00076 -2.90673 D43 1.85864 0.00009 0.00532 0.00531 0.01062 1.86927 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.010433 0.001800 NO RMS Displacement 0.003554 0.001200 NO Predicted change in Energy=-3.182819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.160270 -2.614980 -0.167211 2 6 0 1.743632 -1.751825 0.153663 3 1 0 2.025665 -1.888897 1.198457 4 1 0 2.647737 -1.702426 -0.449055 5 6 0 0.926675 -0.484337 -0.009669 6 1 0 0.597523 -0.385481 -1.049362 7 6 0 -0.274077 -0.448528 0.928888 8 1 0 0.067138 -0.136965 1.918722 9 1 0 -0.666064 -1.459870 1.035383 10 6 0 -1.429396 0.447170 0.509350 11 1 0 -2.212822 0.389019 1.265479 12 6 0 -1.089802 1.887244 0.199519 13 1 0 -0.408114 1.953899 -0.646731 14 1 0 -0.600263 2.341038 1.059062 15 1 0 -1.992638 2.449396 -0.033160 16 8 0 1.691288 0.673852 0.331318 17 8 0 2.730430 0.826662 -0.629439 18 1 0 2.414660 1.583160 -1.134118 19 8 0 -2.032755 -0.077292 -0.718105 20 8 0 -2.629664 -1.215221 -0.525519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090096 0.000000 3 H 1.772330 1.090837 0.000000 4 H 1.767696 1.087711 1.770887 0.000000 5 C 2.149192 1.516779 2.154098 2.153800 0.000000 6 H 2.462832 2.151216 3.058193 2.509600 1.095024 7 C 2.819982 2.524026 2.726929 3.465254 1.524460 8 H 3.418569 2.921273 2.724679 3.836212 2.139664 9 H 2.473056 2.582499 2.730579 3.639185 2.140237 10 C 4.067046 3.876879 4.227236 4.707686 2.586147 11 H 4.738603 4.633883 4.812294 5.562266 3.499314 12 C 5.046517 4.612296 4.996325 5.222603 3.119990 13 H 4.854320 4.359246 4.908675 4.769278 2.851755 14 H 5.400494 4.802616 4.980691 5.401252 3.384741 15 H 5.967136 5.625378 6.040235 6.240487 4.138809 16 O 3.368520 2.432737 2.726064 2.677774 1.429093 17 O 3.811031 2.869776 3.348457 2.536861 2.314383 18 H 4.486957 3.637414 4.200882 3.364329 2.784426 19 O 4.115672 4.221983 4.840031 4.961901 3.070146 20 O 4.056022 4.458133 5.009793 5.300395 3.667130 6 7 8 9 10 6 H 0.000000 7 C 2.162669 0.000000 8 H 3.025325 1.092369 0.000000 9 H 2.664043 1.089865 1.751556 0.000000 10 C 2.689106 1.520871 2.137090 2.120421 0.000000 11 H 3.722415 2.138577 2.429322 2.421528 1.090353 12 C 3.093873 2.579384 2.896824 3.475830 1.511666 13 H 2.578006 2.876143 3.343520 3.814428 2.156333 14 H 3.648842 2.811588 2.706463 3.801551 2.139248 15 H 3.972170 3.503849 3.839504 4.264264 2.149528 16 O 2.055429 2.340830 2.411459 3.256621 3.133966 17 O 2.488960 3.616844 3.809833 4.419958 4.329550 18 H 2.680433 3.951336 4.217763 4.843307 4.332231 19 O 2.668909 2.437900 3.371345 2.618031 1.464838 20 O 3.373072 2.872614 3.796010 2.520316 2.296767 11 12 13 14 15 11 H 0.000000 12 C 2.154558 0.000000 13 H 3.059798 1.088706 0.000000 14 H 2.540341 1.088297 1.759695 0.000000 15 H 2.445424 1.088700 1.769945 1.772964 0.000000 16 O 4.024408 3.037129 2.646240 2.925803 4.105693 17 O 5.312060 4.050454 3.334879 4.029626 5.029532 18 H 5.347675 3.761956 2.888433 3.804494 4.624581 19 O 2.045599 2.364445 2.601978 3.325459 2.618189 20 O 2.440290 3.538664 3.872118 4.390483 3.752018 16 17 18 19 20 16 O 0.000000 17 O 1.423454 0.000000 18 H 1.870190 0.962653 0.000000 19 O 3.941320 4.849013 4.765467 0.000000 20 O 4.793057 5.736785 5.800564 1.299335 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.103017 -2.638181 -0.192223 2 6 0 1.705609 -1.786052 0.122531 3 1 0 1.993895 -1.927343 1.165054 4 1 0 2.605298 -1.754753 -0.487955 5 6 0 0.911822 -0.503258 -0.035461 6 1 0 0.575734 -0.399264 -1.072431 7 6 0 -0.279932 -0.443273 0.913277 8 1 0 0.075685 -0.137213 1.899752 9 1 0 -0.690379 -1.446759 1.024433 10 6 0 -1.421355 0.474024 0.502463 11 1 0 -2.199246 0.431826 1.265335 12 6 0 -1.056782 1.906941 0.187869 13 1 0 -0.381215 1.959498 -0.664263 14 1 0 -0.551254 2.352202 1.042605 15 1 0 -1.950596 2.486106 -0.037817 16 8 0 1.701472 0.640383 0.297473 17 8 0 2.735091 0.772068 -0.672328 18 1 0 2.429622 1.533931 -1.175274 19 8 0 -2.045191 -0.040118 -0.719108 20 8 0 -2.662213 -1.166125 -0.519947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256652 1.0003560 0.8150889 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 499.9935813660 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 499.9814096442 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000366 0.000050 -0.000029 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865069493 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018470 0.000050763 0.000009280 2 6 0.000036415 0.000025355 -0.000004884 3 1 -0.000011035 0.000004714 -0.000044512 4 1 -0.000022972 -0.000006626 0.000022183 5 6 -0.000004830 -0.000095526 -0.000041055 6 1 0.000034928 0.000024163 0.000059691 7 6 -0.000021453 0.000010376 0.000030775 8 1 -0.000008309 0.000000810 -0.000053340 9 1 0.000015719 0.000039023 -0.000005636 10 6 0.000007170 0.000022924 -0.000037823 11 1 0.000022855 -0.000005750 -0.000055802 12 6 0.000023556 0.000050229 -0.000003742 13 1 -0.000028142 -0.000008651 0.000058679 14 1 -0.000019094 0.000001632 -0.000030680 15 1 0.000024869 -0.000032799 0.000017524 16 8 0.000044921 0.000050615 -0.000036887 17 8 -0.000073608 0.000052755 -0.000050640 18 1 0.000009332 -0.000129769 0.000106426 19 8 0.000011889 0.000035899 0.000091107 20 8 -0.000060681 -0.000090138 -0.000030664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129769 RMS 0.000043674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162336 RMS 0.000037489 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.97D-06 DEPred=-3.18D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 9.8504D-01 5.7929D-02 Trust test= 9.33D-01 RLast= 1.93D-02 DXMaxT set to 5.86D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00347 0.00396 0.00417 0.00486 0.00530 Eigenvalues --- 0.00594 0.01112 0.03445 0.03787 0.04293 Eigenvalues --- 0.04740 0.05110 0.05266 0.05628 0.05665 Eigenvalues --- 0.05719 0.05805 0.07607 0.07991 0.08911 Eigenvalues --- 0.12627 0.15699 0.15861 0.16000 0.16005 Eigenvalues --- 0.16006 0.16087 0.16319 0.16816 0.17375 Eigenvalues --- 0.19415 0.20531 0.24564 0.26555 0.27365 Eigenvalues --- 0.29358 0.29981 0.31231 0.33789 0.33820 Eigenvalues --- 0.33988 0.34078 0.34126 0.34187 0.34251 Eigenvalues --- 0.34282 0.34391 0.34795 0.35173 0.36406 Eigenvalues --- 0.37739 0.41337 0.51809 0.55376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.36722935D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85761 0.09949 0.03144 0.01146 Iteration 1 RMS(Cart)= 0.00079885 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00005 -0.00005 -0.00007 -0.00013 2.05986 R2 2.06138 -0.00005 -0.00005 -0.00006 -0.00011 2.06127 R3 2.05548 -0.00003 -0.00005 -0.00003 -0.00008 2.05540 R4 2.86630 -0.00005 0.00000 -0.00018 -0.00018 2.86612 R5 2.06929 -0.00006 -0.00008 -0.00008 -0.00016 2.06914 R6 2.88081 0.00001 0.00002 -0.00001 0.00001 2.88082 R7 2.70059 -0.00003 -0.00015 0.00015 0.00000 2.70059 R8 2.06428 -0.00005 -0.00004 -0.00009 -0.00013 2.06415 R9 2.05955 -0.00004 -0.00005 -0.00006 -0.00010 2.05944 R10 2.87403 0.00000 -0.00002 -0.00004 -0.00006 2.87397 R11 2.06047 -0.00006 -0.00004 -0.00010 -0.00014 2.06033 R12 2.85663 0.00001 -0.00003 0.00003 0.00000 2.85664 R13 2.76814 -0.00001 -0.00004 0.00005 0.00000 2.76815 R14 2.05736 -0.00006 -0.00006 -0.00008 -0.00014 2.05721 R15 2.05658 -0.00003 -0.00004 -0.00003 -0.00007 2.05651 R16 2.05735 -0.00004 -0.00006 -0.00004 -0.00010 2.05725 R17 2.68994 -0.00009 -0.00003 -0.00012 -0.00015 2.68979 R18 1.81915 -0.00016 -0.00017 -0.00006 -0.00023 1.81892 R19 2.45539 0.00010 -0.00022 0.00045 0.00023 2.45562 A1 1.89736 0.00001 -0.00001 0.00004 0.00003 1.89739 A2 1.89407 0.00000 -0.00006 0.00009 0.00003 1.89410 A3 1.91957 -0.00003 0.00000 -0.00017 -0.00017 1.91940 A4 1.89814 -0.00001 0.00000 0.00001 0.00001 1.89815 A5 1.92559 0.00001 -0.00004 0.00008 0.00004 1.92563 A6 1.92845 0.00002 0.00011 -0.00005 0.00006 1.92851 A7 1.91727 0.00000 0.00002 0.00001 0.00003 1.91730 A8 1.95797 0.00003 -0.00004 0.00030 0.00026 1.95823 A9 1.94268 -0.00004 -0.00005 -0.00011 -0.00016 1.94252 A10 1.92375 -0.00001 0.00003 0.00006 0.00009 1.92384 A11 1.89042 0.00000 -0.00006 -0.00022 -0.00028 1.89014 A12 1.82915 0.00001 0.00011 -0.00006 0.00004 1.82919 A13 1.89499 -0.00003 -0.00006 -0.00007 -0.00013 1.89486 A14 1.89827 -0.00002 -0.00003 0.00006 0.00003 1.89830 A15 2.02900 0.00007 0.00014 0.00000 0.00014 2.02914 A16 1.86343 0.00002 -0.00006 0.00014 0.00008 1.86351 A17 1.89575 -0.00002 0.00003 -0.00013 -0.00010 1.89566 A18 1.87574 -0.00002 -0.00005 0.00002 -0.00003 1.87572 A19 1.89980 0.00001 -0.00005 0.00005 0.00000 1.89980 A20 2.03413 -0.00001 0.00007 -0.00010 -0.00003 2.03410 A21 1.91048 0.00000 -0.00004 0.00021 0.00017 1.91065 A22 1.93302 -0.00001 -0.00001 -0.00009 -0.00010 1.93292 A23 1.84009 -0.00003 -0.00008 -0.00029 -0.00036 1.83972 A24 1.83575 0.00003 0.00010 0.00020 0.00030 1.83605 A25 1.93724 0.00000 0.00003 -0.00008 -0.00005 1.93720 A26 1.91389 0.00002 -0.00001 0.00014 0.00013 1.91402 A27 1.92773 -0.00002 0.00000 -0.00012 -0.00012 1.92761 A28 1.88255 -0.00001 -0.00001 -0.00004 -0.00005 1.88251 A29 1.89812 0.00002 0.00004 0.00008 0.00012 1.89824 A30 1.90342 0.00000 -0.00005 0.00002 -0.00003 1.90338 A31 1.89287 -0.00014 -0.00017 -0.00019 -0.00036 1.89251 A32 1.77088 -0.00009 -0.00015 -0.00023 -0.00038 1.77050 A33 1.95906 0.00012 0.00016 0.00024 0.00039 1.95945 D1 -0.99014 -0.00001 -0.00019 0.00028 0.00009 -0.99006 D2 1.15598 0.00000 -0.00017 0.00057 0.00040 1.15638 D3 -3.08383 0.00002 -0.00010 0.00061 0.00052 -3.08331 D4 -3.08308 -0.00001 -0.00015 0.00029 0.00014 -3.08294 D5 -0.93695 0.00000 -0.00013 0.00058 0.00045 -0.93650 D6 1.10643 0.00002 -0.00006 0.00062 0.00057 1.10699 D7 1.10051 -0.00002 -0.00019 0.00025 0.00006 1.10056 D8 -3.03656 0.00000 -0.00017 0.00054 0.00037 -3.03619 D9 -0.99318 0.00001 -0.00010 0.00059 0.00048 -0.99269 D10 1.40166 -0.00001 0.00008 0.00061 0.00069 1.40235 D11 -0.61980 0.00000 0.00020 0.00045 0.00065 -0.61915 D12 -2.73875 -0.00001 0.00018 0.00038 0.00056 -2.73819 D13 -2.73906 0.00001 0.00010 0.00088 0.00098 -2.73808 D14 1.52266 0.00001 0.00021 0.00072 0.00094 1.52360 D15 -0.59629 0.00001 0.00020 0.00065 0.00085 -0.59544 D16 -0.70855 0.00001 0.00010 0.00061 0.00071 -0.70784 D17 -2.73001 0.00001 0.00021 0.00046 0.00067 -2.72934 D18 1.43422 0.00001 0.00020 0.00039 0.00059 1.43481 D19 1.16873 -0.00003 0.00024 -0.00112 -0.00088 1.16785 D20 -0.94078 0.00000 0.00028 -0.00092 -0.00064 -0.94142 D21 -2.99417 0.00000 0.00023 -0.00085 -0.00063 -2.99479 D22 -3.13263 0.00000 0.00037 -0.00074 -0.00036 -3.13299 D23 -0.93184 -0.00002 0.00036 -0.00089 -0.00053 -0.93237 D24 1.14762 0.00002 0.00052 -0.00054 -0.00002 1.14760 D25 -0.99026 -0.00001 0.00043 -0.00093 -0.00051 -0.99077 D26 1.21053 -0.00002 0.00041 -0.00109 -0.00067 1.20986 D27 -2.99319 0.00002 0.00057 -0.00074 -0.00017 -2.99336 D28 1.01969 -0.00001 0.00035 -0.00083 -0.00048 1.01921 D29 -3.06271 -0.00002 0.00034 -0.00098 -0.00064 -3.06335 D30 -0.98324 0.00002 0.00049 -0.00063 -0.00014 -0.98338 D31 1.09128 0.00000 0.00035 -0.00102 -0.00066 1.09062 D32 -0.98699 0.00000 0.00035 -0.00101 -0.00066 -0.98765 D33 -3.08516 0.00001 0.00042 -0.00105 -0.00063 -3.08578 D34 -3.00781 0.00000 0.00032 -0.00110 -0.00078 -3.00859 D35 1.19710 0.00000 0.00032 -0.00110 -0.00077 1.19633 D36 -0.90106 0.00000 0.00039 -0.00113 -0.00074 -0.90181 D37 -1.02810 -0.00002 0.00028 -0.00137 -0.00109 -1.02919 D38 -3.10637 -0.00002 0.00028 -0.00136 -0.00108 -3.10745 D39 1.07865 -0.00001 0.00035 -0.00140 -0.00105 1.07760 D40 1.17827 0.00000 0.00006 0.00032 0.00038 1.17864 D41 -0.86269 0.00000 0.00018 0.00031 0.00049 -0.86220 D42 -2.90673 0.00001 0.00018 0.00045 0.00063 -2.90610 D43 1.86927 -0.00002 0.00016 -0.00203 -0.00187 1.86740 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004246 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-2.649687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.160378 -2.614428 -0.168115 2 6 0 1.743749 -1.751581 0.153344 3 1 0 2.025481 -1.889207 1.198083 4 1 0 2.647973 -1.701951 -0.449101 5 6 0 0.926859 -0.484108 -0.009573 6 1 0 0.597900 -0.384780 -1.049194 7 6 0 -0.273921 -0.448170 0.928951 8 1 0 0.067317 -0.136121 1.918547 9 1 0 -0.665714 -1.459486 1.035848 10 6 0 -1.429443 0.447151 0.509285 11 1 0 -2.212893 0.388750 1.265262 12 6 0 -1.090249 1.887381 0.199736 13 1 0 -0.407910 1.954287 -0.645872 14 1 0 -0.601662 2.341514 1.059592 15 1 0 -1.993177 2.448987 -0.033662 16 8 0 1.691749 0.673854 0.331561 17 8 0 2.731227 0.825614 -0.628885 18 1 0 2.414958 1.580913 -1.134809 19 8 0 -2.032945 -0.077560 -0.717996 20 8 0 -2.630255 -1.215439 -0.525529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090030 0.000000 3 H 1.772244 1.090777 0.000000 4 H 1.767628 1.087669 1.770812 0.000000 5 C 2.148937 1.516687 2.153998 2.153731 0.000000 6 H 2.462522 2.151096 3.058030 2.509552 1.094939 7 C 2.820185 2.524171 2.726953 3.465323 1.524465 8 H 3.419203 2.921657 2.725213 3.836322 2.139522 9 H 2.473466 2.582566 2.730113 3.639284 2.140224 10 C 4.066855 3.876888 4.227234 4.707703 2.586236 11 H 4.738418 4.633831 4.812215 5.562201 3.499304 12 C 5.046476 4.612563 4.996708 5.222892 3.120336 13 H 4.853961 4.359110 4.908565 4.769195 2.851711 14 H 5.401242 4.803713 4.981973 5.402397 3.385798 15 H 5.966671 5.625332 6.040425 6.240444 4.138869 16 O 3.368209 2.432529 2.726081 2.677357 1.429092 17 O 3.809694 2.868610 3.347557 2.535318 2.314014 18 H 4.484346 3.635296 4.199501 3.361798 2.782968 19 O 4.115262 4.221967 4.839861 4.962051 3.070437 20 O 4.056330 4.458726 5.010058 5.301154 3.667985 6 7 8 9 10 6 H 0.000000 7 C 2.162672 0.000000 8 H 3.025035 1.092300 0.000000 9 H 2.664416 1.089811 1.751510 0.000000 10 C 2.689068 1.520838 2.136941 2.120333 0.000000 11 H 3.722312 2.138492 2.429326 2.421233 1.090277 12 C 3.093927 2.579330 2.896348 3.475749 1.511666 13 H 2.577898 2.875730 3.342438 3.814249 2.156241 14 H 3.649467 2.811907 2.706291 3.801614 2.139316 15 H 3.971803 3.503710 3.839211 4.264056 2.149404 16 O 2.055163 2.340871 2.411092 3.256500 3.134457 17 O 2.488533 3.616669 3.809299 4.419528 4.330108 18 H 2.678242 3.950488 4.216943 4.842140 4.332191 19 O 2.669349 2.438022 3.371334 2.618207 1.464839 20 O 3.374197 2.873416 3.796753 2.521285 2.297171 11 12 13 14 15 11 H 0.000000 12 C 2.154430 0.000000 13 H 3.059624 1.088630 0.000000 14 H 2.540010 1.088259 1.759571 0.000000 15 H 2.445415 1.088648 1.769915 1.772870 0.000000 16 O 4.024837 3.038016 2.646404 2.927602 4.106478 17 O 5.312528 4.051869 3.335921 4.032003 5.030866 18 H 5.347765 3.763165 2.889126 3.807086 4.625768 19 O 2.045272 2.364719 2.602757 3.325704 2.617887 20 O 2.440194 3.539084 3.873043 4.390867 3.751776 16 17 18 19 20 16 O 0.000000 17 O 1.423376 0.000000 18 H 1.869767 0.962529 0.000000 19 O 3.942022 4.849845 4.765302 0.000000 20 O 4.794137 5.737776 5.800430 1.299459 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.103354 -2.637510 -0.192229 2 6 0 1.705873 -1.785505 0.122767 3 1 0 1.993890 -1.926912 1.165285 4 1 0 2.605669 -1.754118 -0.487483 5 6 0 0.912019 -0.502869 -0.035283 6 1 0 0.576097 -0.398840 -1.072214 7 6 0 -0.279741 -0.442513 0.913430 8 1 0 0.075901 -0.135552 1.899540 9 1 0 -0.689884 -1.445976 1.025383 10 6 0 -1.421481 0.474135 0.502169 11 1 0 -2.199377 0.431900 1.264926 12 6 0 -1.057460 1.907132 0.187298 13 1 0 -0.381259 1.959672 -0.664234 14 1 0 -0.552897 2.353132 1.042172 15 1 0 -1.951446 2.485573 -0.039303 16 8 0 1.701835 0.640749 0.297335 17 8 0 2.735732 0.771112 -0.672233 18 1 0 2.429639 1.531560 -1.176703 19 8 0 -2.045442 -0.040787 -0.719012 20 8 0 -2.662744 -1.166724 -0.519518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4262190 1.0000212 0.8148961 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 499.9793590179 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 499.9671880797 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000194 0.000002 -0.000029 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865069746 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004200 0.000003235 0.000002736 2 6 0.000003935 0.000002341 0.000000013 3 1 -0.000001958 -0.000000952 -0.000006040 4 1 -0.000010777 -0.000001877 0.000007227 5 6 -0.000005463 -0.000038635 -0.000001965 6 1 -0.000001111 0.000005100 0.000005292 7 6 -0.000013904 -0.000005773 -0.000008073 8 1 0.000000554 0.000002472 -0.000007788 9 1 0.000006810 0.000001581 0.000001170 10 6 -0.000033040 -0.000022545 -0.000005053 11 1 0.000006054 -0.000002442 0.000006139 12 6 -0.000000952 -0.000004725 -0.000033534 13 1 -0.000002432 0.000006200 0.000012928 14 1 -0.000007285 -0.000008718 -0.000001575 15 1 0.000003460 -0.000005720 0.000005216 16 8 0.000029088 0.000016022 -0.000003654 17 8 -0.000034968 0.000047549 -0.000006398 18 1 0.000025010 -0.000025357 0.000009731 19 8 -0.000001031 -0.000008684 0.000006745 20 8 0.000033810 0.000040927 0.000016885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047549 RMS 0.000015683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063423 RMS 0.000012828 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.52D-07 DEPred=-2.65D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 4.68D-03 DXMaxT set to 5.86D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00335 0.00370 0.00417 0.00488 0.00527 Eigenvalues --- 0.00607 0.01134 0.03438 0.03789 0.04295 Eigenvalues --- 0.04757 0.05061 0.05283 0.05640 0.05671 Eigenvalues --- 0.05719 0.05805 0.07638 0.08018 0.08915 Eigenvalues --- 0.12630 0.15750 0.15911 0.15997 0.16003 Eigenvalues --- 0.16078 0.16189 0.16446 0.17097 0.17376 Eigenvalues --- 0.19459 0.20362 0.24876 0.26651 0.28870 Eigenvalues --- 0.29802 0.30079 0.31694 0.33444 0.33789 Eigenvalues --- 0.33992 0.34078 0.34116 0.34160 0.34245 Eigenvalues --- 0.34258 0.34395 0.34450 0.36003 0.36745 Eigenvalues --- 0.37172 0.41654 0.51279 0.58708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.64923014D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86922 0.11946 0.00476 0.00018 0.00638 Iteration 1 RMS(Cart)= 0.00036358 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00000 0.00000 -0.00002 -0.00002 2.05984 R2 2.06127 -0.00001 0.00000 -0.00003 -0.00003 2.06124 R3 2.05540 -0.00001 0.00000 -0.00004 -0.00004 2.05536 R4 2.86612 0.00000 0.00000 -0.00002 -0.00002 2.86610 R5 2.06914 0.00000 0.00000 -0.00002 -0.00002 2.06912 R6 2.88082 0.00000 -0.00001 0.00002 0.00000 2.88083 R7 2.70059 0.00004 -0.00002 0.00010 0.00008 2.70068 R8 2.06415 -0.00001 0.00001 -0.00003 -0.00003 2.06412 R9 2.05944 0.00000 0.00000 -0.00002 -0.00002 2.05943 R10 2.87397 0.00000 0.00000 -0.00002 -0.00002 2.87395 R11 2.06033 0.00000 0.00000 -0.00001 -0.00001 2.06032 R12 2.85664 -0.00001 -0.00002 0.00001 -0.00001 2.85662 R13 2.76815 -0.00005 0.00000 -0.00012 -0.00012 2.76802 R14 2.05721 -0.00001 0.00000 -0.00003 -0.00003 2.05718 R15 2.05651 -0.00001 0.00000 -0.00002 -0.00002 2.05649 R16 2.05725 -0.00001 0.00000 -0.00003 -0.00003 2.05722 R17 2.68979 -0.00001 0.00005 -0.00012 -0.00007 2.68972 R18 1.81892 -0.00003 0.00000 -0.00007 -0.00008 1.81884 R19 2.45562 -0.00005 -0.00005 0.00000 -0.00005 2.45557 A1 1.89739 0.00000 0.00000 -0.00003 -0.00003 1.89736 A2 1.89410 0.00000 -0.00001 0.00000 -0.00001 1.89409 A3 1.91940 0.00000 0.00001 -0.00004 -0.00003 1.91937 A4 1.89815 0.00000 0.00000 0.00001 0.00001 1.89816 A5 1.92563 0.00000 -0.00001 0.00003 0.00002 1.92565 A6 1.92851 0.00000 0.00000 0.00003 0.00003 1.92854 A7 1.91730 0.00000 0.00000 0.00003 0.00003 1.91734 A8 1.95823 -0.00001 -0.00006 0.00006 0.00000 1.95823 A9 1.94252 0.00001 0.00000 0.00006 0.00007 1.94259 A10 1.92384 0.00000 -0.00001 -0.00001 -0.00002 1.92382 A11 1.89014 0.00000 0.00004 -0.00009 -0.00005 1.89009 A12 1.82919 0.00000 0.00003 -0.00006 -0.00003 1.82916 A13 1.89486 -0.00001 0.00001 -0.00008 -0.00006 1.89479 A14 1.89830 -0.00001 -0.00003 0.00004 0.00001 1.89831 A15 2.02914 0.00001 0.00002 0.00002 0.00004 2.02918 A16 1.86351 0.00000 -0.00001 0.00003 0.00001 1.86352 A17 1.89566 0.00000 0.00003 -0.00007 -0.00004 1.89562 A18 1.87572 0.00000 -0.00003 0.00007 0.00004 1.87576 A19 1.89980 -0.00001 -0.00001 -0.00001 -0.00002 1.89978 A20 2.03410 0.00001 0.00004 -0.00005 -0.00001 2.03409 A21 1.91065 -0.00001 -0.00003 0.00001 -0.00002 1.91062 A22 1.93292 0.00000 0.00000 0.00002 0.00003 1.93294 A23 1.83972 0.00001 0.00002 0.00002 0.00004 1.83976 A24 1.83605 -0.00001 -0.00002 0.00002 0.00000 1.83605 A25 1.93720 0.00001 0.00000 0.00009 0.00010 1.93729 A26 1.91402 -0.00001 -0.00002 -0.00007 -0.00009 1.91394 A27 1.92761 0.00000 0.00001 -0.00002 -0.00001 1.92760 A28 1.88251 0.00000 0.00001 -0.00003 -0.00003 1.88248 A29 1.89824 0.00000 0.00000 0.00005 0.00005 1.89829 A30 1.90338 0.00000 0.00000 -0.00002 -0.00002 1.90336 A31 1.89251 0.00003 0.00003 0.00006 0.00008 1.89259 A32 1.77050 0.00003 0.00002 0.00012 0.00014 1.77064 A33 1.95945 -0.00006 -0.00005 -0.00012 -0.00016 1.95929 D1 -0.99006 0.00000 -0.00003 0.00008 0.00004 -0.99001 D2 1.15638 0.00000 -0.00008 0.00012 0.00004 1.15642 D3 -3.08331 0.00000 -0.00008 0.00013 0.00005 -3.08326 D4 -3.08294 0.00000 -0.00003 0.00011 0.00008 -3.08286 D5 -0.93650 0.00000 -0.00009 0.00016 0.00008 -0.93643 D6 1.10699 0.00000 -0.00008 0.00017 0.00008 1.10708 D7 1.10056 0.00000 -0.00003 0.00007 0.00004 1.10060 D8 -3.03619 0.00000 -0.00008 0.00012 0.00003 -3.03616 D9 -0.99269 0.00000 -0.00008 0.00012 0.00004 -0.99265 D10 1.40235 0.00000 0.00002 0.00047 0.00049 1.40285 D11 -0.61915 0.00001 0.00004 0.00046 0.00051 -0.61864 D12 -2.73819 0.00000 0.00008 0.00033 0.00041 -2.73777 D13 -2.73808 0.00000 -0.00003 0.00055 0.00052 -2.73757 D14 1.52360 0.00000 0.00000 0.00054 0.00053 1.52413 D15 -0.59544 0.00000 0.00004 0.00040 0.00044 -0.59500 D16 -0.70784 0.00000 0.00003 0.00040 0.00043 -0.70741 D17 -2.72934 0.00000 0.00005 0.00039 0.00044 -2.72890 D18 1.43481 0.00000 0.00009 0.00026 0.00035 1.43516 D19 1.16785 0.00001 0.00014 0.00001 0.00015 1.16800 D20 -0.94142 0.00000 0.00012 -0.00001 0.00010 -0.94131 D21 -2.99479 0.00000 0.00009 0.00008 0.00017 -2.99462 D22 -3.13299 0.00000 0.00000 0.00005 0.00005 -3.13294 D23 -0.93237 0.00000 0.00003 0.00003 0.00006 -0.93231 D24 1.14760 0.00000 0.00000 0.00003 0.00003 1.14764 D25 -0.99077 0.00000 0.00006 -0.00010 -0.00004 -0.99080 D26 1.20986 0.00000 0.00009 -0.00011 -0.00003 1.20983 D27 -2.99336 0.00000 0.00006 -0.00011 -0.00006 -2.99341 D28 1.01921 0.00000 0.00005 -0.00007 -0.00002 1.01919 D29 -3.06335 0.00000 0.00007 -0.00008 -0.00001 -3.06336 D30 -0.98338 0.00000 0.00004 -0.00009 -0.00004 -0.98342 D31 1.09062 -0.00001 0.00012 -0.00050 -0.00038 1.09024 D32 -0.98765 0.00000 0.00012 -0.00048 -0.00035 -0.98800 D33 -3.08578 0.00000 0.00013 -0.00040 -0.00026 -3.08605 D34 -3.00859 -0.00001 0.00014 -0.00054 -0.00039 -3.00898 D35 1.19633 0.00000 0.00014 -0.00051 -0.00037 1.19596 D36 -0.90181 0.00000 0.00015 -0.00043 -0.00028 -0.90208 D37 -1.02919 0.00000 0.00016 -0.00050 -0.00034 -1.02953 D38 -3.10745 0.00000 0.00016 -0.00047 -0.00031 -3.10777 D39 1.07760 0.00001 0.00017 -0.00039 -0.00022 1.07737 D40 1.17864 -0.00001 -0.00001 -0.00038 -0.00039 1.17825 D41 -0.86220 0.00000 0.00000 -0.00038 -0.00038 -0.86257 D42 -2.90610 0.00000 0.00000 -0.00042 -0.00042 -2.90652 D43 1.86740 0.00000 0.00064 -0.00045 0.00019 1.86759 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.951985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0949 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5245 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4291 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0898 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5208 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0903 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5117 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4648 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4234 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2995 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7124 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5238 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9733 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7562 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3306 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4955 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8534 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1983 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.2982 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2279 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.297 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.8047 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5673 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7648 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.2612 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7712 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6133 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.4707 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.8507 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.5452 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.472 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7479 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.4083 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.198 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9932 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6654 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.4441 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8596 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.761 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0559 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.4328 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.442 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2684 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -56.726 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.2556 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -176.6607 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.6392 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.6576 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.426 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.0576 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.9608 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.8771 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 80.349 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -35.4746 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -156.8865 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -156.8807 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 87.2957 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -34.1162 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -40.5561 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -156.3797 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 82.2084 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 66.9131 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -53.9393 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.5889 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -179.5073 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -53.4208 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 65.7527 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -56.7669 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 69.3196 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -171.5068 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 58.3966 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -175.5169 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -56.3434 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.4879 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.588 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -176.8024 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -172.3794 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 68.5447 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -51.6697 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -58.968 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -178.044 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 61.7416 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 67.5314 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -49.4002 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -166.507 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 106.9941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.160378 -2.614428 -0.168115 2 6 0 1.743749 -1.751581 0.153344 3 1 0 2.025481 -1.889207 1.198083 4 1 0 2.647973 -1.701951 -0.449101 5 6 0 0.926859 -0.484108 -0.009573 6 1 0 0.597900 -0.384780 -1.049194 7 6 0 -0.273921 -0.448170 0.928951 8 1 0 0.067317 -0.136121 1.918547 9 1 0 -0.665714 -1.459486 1.035848 10 6 0 -1.429443 0.447151 0.509285 11 1 0 -2.212893 0.388750 1.265262 12 6 0 -1.090249 1.887381 0.199736 13 1 0 -0.407910 1.954287 -0.645872 14 1 0 -0.601662 2.341514 1.059592 15 1 0 -1.993177 2.448987 -0.033662 16 8 0 1.691749 0.673854 0.331561 17 8 0 2.731227 0.825614 -0.628885 18 1 0 2.414958 1.580913 -1.134809 19 8 0 -2.032945 -0.077560 -0.717996 20 8 0 -2.630255 -1.215439 -0.525529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090030 0.000000 3 H 1.772244 1.090777 0.000000 4 H 1.767628 1.087669 1.770812 0.000000 5 C 2.148937 1.516687 2.153998 2.153731 0.000000 6 H 2.462522 2.151096 3.058030 2.509552 1.094939 7 C 2.820185 2.524171 2.726953 3.465323 1.524465 8 H 3.419203 2.921657 2.725213 3.836322 2.139522 9 H 2.473466 2.582566 2.730113 3.639284 2.140224 10 C 4.066855 3.876888 4.227234 4.707703 2.586236 11 H 4.738418 4.633831 4.812215 5.562201 3.499304 12 C 5.046476 4.612563 4.996708 5.222892 3.120336 13 H 4.853961 4.359110 4.908565 4.769195 2.851711 14 H 5.401242 4.803713 4.981973 5.402397 3.385798 15 H 5.966671 5.625332 6.040425 6.240444 4.138869 16 O 3.368209 2.432529 2.726081 2.677357 1.429092 17 O 3.809694 2.868610 3.347557 2.535318 2.314014 18 H 4.484346 3.635296 4.199501 3.361798 2.782968 19 O 4.115262 4.221967 4.839861 4.962051 3.070437 20 O 4.056330 4.458726 5.010058 5.301154 3.667985 6 7 8 9 10 6 H 0.000000 7 C 2.162672 0.000000 8 H 3.025035 1.092300 0.000000 9 H 2.664416 1.089811 1.751510 0.000000 10 C 2.689068 1.520838 2.136941 2.120333 0.000000 11 H 3.722312 2.138492 2.429326 2.421233 1.090277 12 C 3.093927 2.579330 2.896348 3.475749 1.511666 13 H 2.577898 2.875730 3.342438 3.814249 2.156241 14 H 3.649467 2.811907 2.706291 3.801614 2.139316 15 H 3.971803 3.503710 3.839211 4.264056 2.149404 16 O 2.055163 2.340871 2.411092 3.256500 3.134457 17 O 2.488533 3.616669 3.809299 4.419528 4.330108 18 H 2.678242 3.950488 4.216943 4.842140 4.332191 19 O 2.669349 2.438022 3.371334 2.618207 1.464839 20 O 3.374197 2.873416 3.796753 2.521285 2.297171 11 12 13 14 15 11 H 0.000000 12 C 2.154430 0.000000 13 H 3.059624 1.088630 0.000000 14 H 2.540010 1.088259 1.759571 0.000000 15 H 2.445415 1.088648 1.769915 1.772870 0.000000 16 O 4.024837 3.038016 2.646404 2.927602 4.106478 17 O 5.312528 4.051869 3.335921 4.032003 5.030866 18 H 5.347765 3.763165 2.889126 3.807086 4.625768 19 O 2.045272 2.364719 2.602757 3.325704 2.617887 20 O 2.440194 3.539084 3.873043 4.390867 3.751776 16 17 18 19 20 16 O 0.000000 17 O 1.423376 0.000000 18 H 1.869767 0.962529 0.000000 19 O 3.942022 4.849845 4.765302 0.000000 20 O 4.794137 5.737776 5.800430 1.299459 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.103354 -2.637510 -0.192229 2 6 0 1.705873 -1.785505 0.122767 3 1 0 1.993890 -1.926912 1.165285 4 1 0 2.605669 -1.754118 -0.487483 5 6 0 0.912019 -0.502869 -0.035283 6 1 0 0.576097 -0.398840 -1.072214 7 6 0 -0.279741 -0.442513 0.913430 8 1 0 0.075901 -0.135552 1.899540 9 1 0 -0.689884 -1.445976 1.025383 10 6 0 -1.421481 0.474135 0.502169 11 1 0 -2.199377 0.431900 1.264926 12 6 0 -1.057460 1.907132 0.187298 13 1 0 -0.381259 1.959672 -0.664234 14 1 0 -0.552897 2.353132 1.042172 15 1 0 -1.951446 2.485573 -0.039303 16 8 0 1.701835 0.640749 0.297335 17 8 0 2.735732 0.771112 -0.672233 18 1 0 2.429639 1.531560 -1.176703 19 8 0 -2.045442 -0.040787 -0.719012 20 8 0 -2.662744 -1.166724 -0.519518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4262190 1.0000212 0.8148961 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37429 -19.32397 -19.31814 -19.31608 -10.36201 Alpha occ. eigenvalues -- -10.35036 -10.30267 -10.29338 -10.27759 -1.30991 Alpha occ. eigenvalues -- -1.24266 -1.02919 -0.99407 -0.88935 -0.85202 Alpha occ. eigenvalues -- -0.80511 -0.72919 -0.68396 -0.63714 -0.62211 Alpha occ. eigenvalues -- -0.60820 -0.58921 -0.58112 -0.54589 -0.54220 Alpha occ. eigenvalues -- -0.50333 -0.49720 -0.48955 -0.48715 -0.47585 Alpha occ. eigenvalues -- -0.46062 -0.44598 -0.42291 -0.39368 -0.36955 Alpha occ. eigenvalues -- -0.36622 -0.36258 Alpha virt. eigenvalues -- 0.02793 0.03281 0.03754 0.04551 0.05102 Alpha virt. eigenvalues -- 0.05463 0.05791 0.06128 0.07829 0.07956 Alpha virt. eigenvalues -- 0.08049 0.09572 0.10142 0.10507 0.10912 Alpha virt. eigenvalues -- 0.11484 0.11905 0.12594 0.13096 0.13259 Alpha virt. eigenvalues -- 0.13689 0.13801 0.14010 0.14281 0.15042 Alpha virt. eigenvalues -- 0.15452 0.15767 0.16115 0.16705 0.18115 Alpha virt. eigenvalues -- 0.18455 0.19256 0.19417 0.19762 0.20687 Alpha virt. eigenvalues -- 0.21179 0.21363 0.21923 0.22326 0.22591 Alpha virt. eigenvalues -- 0.23303 0.23824 0.24816 0.24999 0.25188 Alpha virt. eigenvalues -- 0.25879 0.26485 0.27134 0.27328 0.27695 Alpha virt. eigenvalues -- 0.28267 0.28478 0.29088 0.29713 0.30349 Alpha virt. eigenvalues -- 0.30870 0.31380 0.32234 0.32421 0.32640 Alpha virt. eigenvalues -- 0.33775 0.34612 0.34806 0.35450 0.35650 Alpha virt. eigenvalues -- 0.35995 0.36965 0.36982 0.37186 0.38016 Alpha virt. eigenvalues -- 0.38475 0.38681 0.39310 0.39769 0.40219 Alpha virt. eigenvalues -- 0.40730 0.40773 0.41106 0.41915 0.42348 Alpha virt. eigenvalues -- 0.43293 0.43739 0.43766 0.44664 0.44876 Alpha virt. eigenvalues -- 0.45168 0.45708 0.46213 0.46477 0.47362 Alpha virt. eigenvalues -- 0.47926 0.48496 0.48767 0.49425 0.50067 Alpha virt. eigenvalues -- 0.50622 0.50800 0.51684 0.51820 0.52529 Alpha virt. eigenvalues -- 0.53006 0.53519 0.53948 0.54805 0.55700 Alpha virt. eigenvalues -- 0.56049 0.56519 0.56838 0.57229 0.58342 Alpha virt. eigenvalues -- 0.59221 0.59870 0.60076 0.60519 0.61257 Alpha virt. eigenvalues -- 0.61825 0.62330 0.62814 0.63910 0.64989 Alpha virt. eigenvalues -- 0.65553 0.66550 0.67440 0.68432 0.69297 Alpha virt. eigenvalues -- 0.70509 0.71419 0.71751 0.72438 0.73113 Alpha virt. eigenvalues -- 0.73732 0.74528 0.74948 0.76132 0.76314 Alpha virt. eigenvalues -- 0.77541 0.78472 0.79390 0.79561 0.79956 Alpha virt. eigenvalues -- 0.80265 0.80832 0.81599 0.82316 0.82531 Alpha virt. eigenvalues -- 0.83834 0.83945 0.84902 0.84960 0.85821 Alpha virt. eigenvalues -- 0.86263 0.86787 0.88032 0.88221 0.88881 Alpha virt. eigenvalues -- 0.88965 0.90017 0.90992 0.91255 0.91694 Alpha virt. eigenvalues -- 0.93107 0.93472 0.93790 0.94751 0.95091 Alpha virt. eigenvalues -- 0.95795 0.96126 0.96616 0.97283 0.97520 Alpha virt. eigenvalues -- 0.98275 0.98526 1.00150 1.00532 1.01267 Alpha virt. eigenvalues -- 1.01786 1.02413 1.02891 1.02982 1.04324 Alpha virt. eigenvalues -- 1.04619 1.06173 1.06355 1.06552 1.07504 Alpha virt. eigenvalues -- 1.07877 1.09057 1.09409 1.10291 1.11208 Alpha virt. eigenvalues -- 1.11393 1.12725 1.13054 1.14663 1.15095 Alpha virt. eigenvalues -- 1.15750 1.16127 1.17084 1.17476 1.18255 Alpha virt. eigenvalues -- 1.18495 1.19117 1.20054 1.20627 1.20965 Alpha virt. eigenvalues -- 1.21890 1.23084 1.24409 1.25025 1.25534 Alpha virt. eigenvalues -- 1.26346 1.27495 1.28395 1.29729 1.30277 Alpha virt. eigenvalues -- 1.30700 1.31447 1.32915 1.33369 1.34215 Alpha virt. eigenvalues -- 1.35203 1.35722 1.36272 1.37600 1.38489 Alpha virt. eigenvalues -- 1.39319 1.39525 1.40980 1.41490 1.42272 Alpha virt. eigenvalues -- 1.43646 1.44763 1.45181 1.46187 1.46927 Alpha virt. eigenvalues -- 1.47459 1.47831 1.49471 1.49634 1.50192 Alpha virt. eigenvalues -- 1.50860 1.51841 1.51983 1.53162 1.54029 Alpha virt. eigenvalues -- 1.54377 1.55572 1.56032 1.57088 1.57264 Alpha virt. eigenvalues -- 1.58452 1.58954 1.59142 1.60627 1.60876 Alpha virt. eigenvalues -- 1.61695 1.62270 1.63006 1.63396 1.64225 Alpha virt. eigenvalues -- 1.65834 1.66340 1.66437 1.67945 1.68117 Alpha virt. eigenvalues -- 1.69133 1.69750 1.71630 1.71842 1.72277 Alpha virt. eigenvalues -- 1.73777 1.74567 1.74932 1.76327 1.76825 Alpha virt. eigenvalues -- 1.77503 1.78373 1.79167 1.80599 1.81535 Alpha virt. eigenvalues -- 1.82109 1.82898 1.84017 1.84771 1.85356 Alpha virt. eigenvalues -- 1.86201 1.86958 1.87601 1.88853 1.89589 Alpha virt. eigenvalues -- 1.91752 1.92316 1.93187 1.93354 1.94791 Alpha virt. eigenvalues -- 1.96076 1.96674 1.98004 1.99194 1.99791 Alpha virt. eigenvalues -- 2.00772 2.01743 2.03037 2.03897 2.05753 Alpha virt. eigenvalues -- 2.06965 2.08033 2.08744 2.09825 2.10621 Alpha virt. eigenvalues -- 2.10816 2.11873 2.12561 2.13983 2.14788 Alpha virt. eigenvalues -- 2.15490 2.17073 2.17407 2.18883 2.19601 Alpha virt. eigenvalues -- 2.21306 2.21786 2.23581 2.25204 2.25424 Alpha virt. eigenvalues -- 2.26522 2.27616 2.28438 2.28700 2.29259 Alpha virt. eigenvalues -- 2.30777 2.31361 2.33458 2.34852 2.35626 Alpha virt. eigenvalues -- 2.36453 2.38737 2.40000 2.41974 2.42578 Alpha virt. eigenvalues -- 2.43055 2.45265 2.46099 2.47679 2.49303 Alpha virt. eigenvalues -- 2.51170 2.51607 2.52559 2.54228 2.55182 Alpha virt. eigenvalues -- 2.57093 2.59285 2.61205 2.62853 2.64050 Alpha virt. eigenvalues -- 2.65698 2.66887 2.67300 2.71062 2.72323 Alpha virt. eigenvalues -- 2.72678 2.73574 2.75220 2.76924 2.78964 Alpha virt. eigenvalues -- 2.80179 2.83676 2.84860 2.87015 2.87871 Alpha virt. eigenvalues -- 2.91116 2.93163 2.96599 2.98044 3.00044 Alpha virt. eigenvalues -- 3.00829 3.02901 3.04219 3.06532 3.08782 Alpha virt. eigenvalues -- 3.11317 3.13315 3.15833 3.18176 3.19683 Alpha virt. eigenvalues -- 3.22348 3.23264 3.24436 3.26281 3.27928 Alpha virt. eigenvalues -- 3.30051 3.30157 3.31819 3.32248 3.33788 Alpha virt. eigenvalues -- 3.35814 3.39244 3.40396 3.40994 3.43377 Alpha virt. eigenvalues -- 3.45619 3.47089 3.47455 3.48386 3.49861 Alpha virt. eigenvalues -- 3.50591 3.51465 3.52257 3.54147 3.55443 Alpha virt. eigenvalues -- 3.56051 3.56913 3.58064 3.61002 3.61704 Alpha virt. eigenvalues -- 3.62764 3.63524 3.64651 3.67246 3.68551 Alpha virt. eigenvalues -- 3.68862 3.70211 3.71023 3.72970 3.73462 Alpha virt. eigenvalues -- 3.74632 3.75463 3.77577 3.78468 3.80528 Alpha virt. eigenvalues -- 3.81836 3.82824 3.84838 3.86088 3.86337 Alpha virt. eigenvalues -- 3.87790 3.88484 3.91274 3.93978 3.94875 Alpha virt. eigenvalues -- 3.95698 3.97032 3.98754 4.01436 4.01820 Alpha virt. eigenvalues -- 4.03063 4.03946 4.06039 4.06725 4.08209 Alpha virt. eigenvalues -- 4.09077 4.09192 4.10504 4.11502 4.12489 Alpha virt. eigenvalues -- 4.13582 4.14937 4.15820 4.17048 4.17359 Alpha virt. eigenvalues -- 4.19252 4.23209 4.23819 4.24232 4.26523 Alpha virt. eigenvalues -- 4.29623 4.31181 4.31952 4.33333 4.34080 Alpha virt. eigenvalues -- 4.35560 4.36482 4.37892 4.39697 4.41367 Alpha virt. eigenvalues -- 4.43272 4.45404 4.45852 4.48104 4.51841 Alpha virt. eigenvalues -- 4.52159 4.53733 4.54432 4.56302 4.59418 Alpha virt. eigenvalues -- 4.59869 4.61312 4.61642 4.62899 4.64277 Alpha virt. eigenvalues -- 4.65013 4.67450 4.68651 4.70554 4.71897 Alpha virt. eigenvalues -- 4.73060 4.75460 4.76979 4.78223 4.78345 Alpha virt. eigenvalues -- 4.79721 4.82221 4.85227 4.85611 4.87966 Alpha virt. eigenvalues -- 4.90799 4.92950 4.93637 4.95602 4.97868 Alpha virt. eigenvalues -- 4.98936 4.99950 5.01636 5.03815 5.04825 Alpha virt. eigenvalues -- 5.06335 5.09923 5.10151 5.10735 5.12984 Alpha virt. eigenvalues -- 5.13522 5.16186 5.17942 5.19002 5.19434 Alpha virt. eigenvalues -- 5.20352 5.21505 5.23149 5.24219 5.27201 Alpha virt. eigenvalues -- 5.29182 5.29496 5.32042 5.33726 5.35098 Alpha virt. eigenvalues -- 5.37000 5.40708 5.41569 5.45526 5.47794 Alpha virt. eigenvalues -- 5.52439 5.53308 5.54729 5.58345 5.60175 Alpha virt. eigenvalues -- 5.63444 5.65033 5.70827 5.72799 5.76176 Alpha virt. eigenvalues -- 5.77047 5.80238 5.82985 5.85766 5.88908 Alpha virt. eigenvalues -- 5.90176 5.91712 5.95187 5.96297 5.97673 Alpha virt. eigenvalues -- 6.00195 6.02804 6.05781 6.06602 6.12344 Alpha virt. eigenvalues -- 6.14828 6.20267 6.22488 6.25825 6.29035 Alpha virt. eigenvalues -- 6.30517 6.31855 6.36523 6.41779 6.44912 Alpha virt. eigenvalues -- 6.46668 6.48663 6.49394 6.51572 6.54676 Alpha virt. eigenvalues -- 6.56856 6.58107 6.60936 6.63162 6.65974 Alpha virt. eigenvalues -- 6.68883 6.69076 6.71569 6.74159 6.78150 Alpha virt. eigenvalues -- 6.78816 6.81220 6.82474 6.89934 6.90858 Alpha virt. eigenvalues -- 6.93472 6.95545 6.96784 7.00455 7.01550 Alpha virt. eigenvalues -- 7.04273 7.08649 7.12710 7.17063 7.19206 Alpha virt. eigenvalues -- 7.21357 7.24999 7.27526 7.29948 7.34960 Alpha virt. eigenvalues -- 7.37938 7.46075 7.48077 7.62554 7.73360 Alpha virt. eigenvalues -- 7.80055 7.82182 7.96489 8.22467 8.30764 Alpha virt. eigenvalues -- 8.37513 13.47280 15.03370 15.27788 15.62787 Alpha virt. eigenvalues -- 17.47451 17.62315 18.06272 18.43070 19.01429 Beta occ. eigenvalues -- -19.36539 -19.31813 -19.31608 -19.30719 -10.36236 Beta occ. eigenvalues -- -10.35036 -10.30242 -10.29337 -10.27758 -1.28143 Beta occ. eigenvalues -- -1.24264 -1.02866 -0.96931 -0.88053 -0.84312 Beta occ. eigenvalues -- -0.80453 -0.72651 -0.67889 -0.63189 -0.61063 Beta occ. eigenvalues -- -0.59603 -0.58136 -0.56579 -0.54136 -0.50813 Beta occ. eigenvalues -- -0.50281 -0.49495 -0.48884 -0.48091 -0.47137 Beta occ. eigenvalues -- -0.45636 -0.43659 -0.41810 -0.39310 -0.36264 Beta occ. eigenvalues -- -0.35024 Beta virt. eigenvalues -- -0.03431 0.02801 0.03331 0.03769 0.04580 Beta virt. eigenvalues -- 0.05149 0.05475 0.05844 0.06131 0.07831 Beta virt. eigenvalues -- 0.08000 0.08049 0.09644 0.10177 0.10551 Beta virt. eigenvalues -- 0.10925 0.11500 0.11981 0.12647 0.13155 Beta virt. eigenvalues -- 0.13298 0.13721 0.13897 0.14055 0.14423 Beta virt. eigenvalues -- 0.15129 0.15488 0.15843 0.16191 0.16760 Beta virt. eigenvalues -- 0.18278 0.18493 0.19308 0.19595 0.19850 Beta virt. eigenvalues -- 0.20726 0.21239 0.21418 0.21972 0.22383 Beta virt. eigenvalues -- 0.23027 0.23400 0.24113 0.24925 0.25024 Beta virt. eigenvalues -- 0.25267 0.26073 0.26560 0.27399 0.27596 Beta virt. eigenvalues -- 0.27816 0.28337 0.28652 0.29197 0.29918 Beta virt. eigenvalues -- 0.30376 0.30878 0.31423 0.32260 0.32455 Beta virt. eigenvalues -- 0.32651 0.33814 0.34633 0.34829 0.35495 Beta virt. eigenvalues -- 0.35745 0.36053 0.36990 0.37017 0.37207 Beta virt. eigenvalues -- 0.38029 0.38485 0.38717 0.39343 0.39841 Beta virt. eigenvalues -- 0.40239 0.40745 0.40789 0.41139 0.41929 Beta virt. eigenvalues -- 0.42384 0.43380 0.43738 0.43790 0.44693 Beta virt. eigenvalues -- 0.44893 0.45197 0.45753 0.46250 0.46500 Beta virt. eigenvalues -- 0.47394 0.47958 0.48584 0.48824 0.49444 Beta virt. eigenvalues -- 0.50115 0.50654 0.50824 0.51735 0.51840 Beta virt. eigenvalues -- 0.52540 0.53047 0.53564 0.53964 0.54839 Beta virt. eigenvalues -- 0.55742 0.56076 0.56575 0.56865 0.57273 Beta virt. eigenvalues -- 0.58378 0.59302 0.59861 0.60164 0.60541 Beta virt. eigenvalues -- 0.61279 0.61887 0.62355 0.62918 0.63935 Beta virt. eigenvalues -- 0.65019 0.65653 0.66604 0.67505 0.68467 Beta virt. eigenvalues -- 0.69315 0.70519 0.71544 0.71943 0.72453 Beta virt. eigenvalues -- 0.73255 0.73852 0.74594 0.75165 0.76198 Beta virt. eigenvalues -- 0.76339 0.77627 0.78575 0.79525 0.79624 Beta virt. eigenvalues -- 0.80003 0.80353 0.80924 0.81648 0.82362 Beta virt. eigenvalues -- 0.82609 0.83977 0.84046 0.84988 0.85038 Beta virt. eigenvalues -- 0.86131 0.86289 0.86839 0.88067 0.88278 Beta virt. eigenvalues -- 0.88941 0.89038 0.90027 0.91061 0.91449 Beta virt. eigenvalues -- 0.91780 0.93176 0.93494 0.93871 0.94862 Beta virt. eigenvalues -- 0.95171 0.95903 0.96164 0.96676 0.97313 Beta virt. eigenvalues -- 0.97600 0.98340 0.98571 1.00218 1.00614 Beta virt. eigenvalues -- 1.01299 1.01835 1.02542 1.02927 1.03152 Beta virt. eigenvalues -- 1.04376 1.04747 1.06214 1.06539 1.06617 Beta virt. eigenvalues -- 1.07526 1.07914 1.09112 1.09480 1.10370 Beta virt. eigenvalues -- 1.11278 1.11499 1.12762 1.13110 1.14683 Beta virt. eigenvalues -- 1.15114 1.15808 1.16213 1.17121 1.17542 Beta virt. eigenvalues -- 1.18308 1.18615 1.19192 1.20060 1.20716 Beta virt. eigenvalues -- 1.21036 1.22028 1.23143 1.24466 1.25025 Beta virt. eigenvalues -- 1.25576 1.26392 1.27547 1.28432 1.29786 Beta virt. eigenvalues -- 1.30310 1.30796 1.31456 1.32948 1.33422 Beta virt. eigenvalues -- 1.34256 1.35248 1.35855 1.36417 1.37661 Beta virt. eigenvalues -- 1.38638 1.39381 1.39571 1.41016 1.41515 Beta virt. eigenvalues -- 1.42385 1.43785 1.44816 1.45283 1.46218 Beta virt. eigenvalues -- 1.46990 1.47507 1.47962 1.49570 1.49749 Beta virt. eigenvalues -- 1.50391 1.50967 1.51952 1.52008 1.53212 Beta virt. eigenvalues -- 1.54110 1.54454 1.55606 1.56101 1.57182 Beta virt. eigenvalues -- 1.57389 1.58528 1.58984 1.59181 1.60647 Beta virt. eigenvalues -- 1.60931 1.61822 1.62331 1.63066 1.63424 Beta virt. eigenvalues -- 1.64288 1.65910 1.66454 1.66473 1.67985 Beta virt. eigenvalues -- 1.68192 1.69167 1.69803 1.71669 1.71899 Beta virt. eigenvalues -- 1.72361 1.73855 1.74662 1.75005 1.76368 Beta virt. eigenvalues -- 1.76939 1.77642 1.78454 1.79278 1.80662 Beta virt. eigenvalues -- 1.81568 1.82210 1.82957 1.84070 1.84865 Beta virt. eigenvalues -- 1.85395 1.86251 1.86994 1.87645 1.88912 Beta virt. eigenvalues -- 1.89620 1.91941 1.92547 1.93378 1.93411 Beta virt. eigenvalues -- 1.94903 1.96224 1.96866 1.98056 1.99555 Beta virt. eigenvalues -- 1.99903 2.00969 2.01894 2.03218 2.04048 Beta virt. eigenvalues -- 2.06047 2.07100 2.08203 2.09102 2.10365 Beta virt. eigenvalues -- 2.10806 2.11228 2.12213 2.12901 2.14196 Beta virt. eigenvalues -- 2.15229 2.15715 2.17179 2.17925 2.19252 Beta virt. eigenvalues -- 2.20139 2.21491 2.22049 2.24027 2.25380 Beta virt. eigenvalues -- 2.26120 2.27076 2.27755 2.28726 2.28881 Beta virt. eigenvalues -- 2.29375 2.31117 2.31503 2.33768 2.35236 Beta virt. eigenvalues -- 2.35882 2.36679 2.38953 2.40151 2.42065 Beta virt. eigenvalues -- 2.42646 2.43284 2.45825 2.46336 2.47895 Beta virt. eigenvalues -- 2.49518 2.51235 2.51985 2.52765 2.54632 Beta virt. eigenvalues -- 2.55371 2.57427 2.59552 2.61253 2.63194 Beta virt. eigenvalues -- 2.64359 2.65853 2.67113 2.67467 2.71198 Beta virt. eigenvalues -- 2.72546 2.72892 2.73906 2.75377 2.77343 Beta virt. eigenvalues -- 2.79114 2.80288 2.83830 2.85210 2.87406 Beta virt. eigenvalues -- 2.88138 2.91366 2.93312 2.96707 2.98331 Beta virt. eigenvalues -- 3.00273 3.01104 3.03184 3.04547 3.06750 Beta virt. eigenvalues -- 3.08976 3.11402 3.13370 3.16010 3.18277 Beta virt. eigenvalues -- 3.19906 3.22425 3.23353 3.24607 3.27031 Beta virt. eigenvalues -- 3.28002 3.30193 3.30573 3.32136 3.32709 Beta virt. eigenvalues -- 3.34003 3.36034 3.39279 3.40490 3.41137 Beta virt. eigenvalues -- 3.43661 3.45720 3.47206 3.47483 3.48442 Beta virt. eigenvalues -- 3.49993 3.50609 3.51502 3.52365 3.54233 Beta virt. eigenvalues -- 3.55530 3.56204 3.56930 3.58104 3.61059 Beta virt. eigenvalues -- 3.61757 3.62810 3.63666 3.64714 3.67288 Beta virt. eigenvalues -- 3.68569 3.68903 3.70309 3.71119 3.73048 Beta virt. eigenvalues -- 3.73491 3.74692 3.75479 3.77590 3.78489 Beta virt. eigenvalues -- 3.80560 3.81894 3.82909 3.84897 3.86162 Beta virt. eigenvalues -- 3.86437 3.87808 3.88631 3.91305 3.94039 Beta virt. eigenvalues -- 3.94933 3.95808 3.97210 3.98838 4.01501 Beta virt. eigenvalues -- 4.01888 4.03166 4.04006 4.06074 4.06783 Beta virt. eigenvalues -- 4.08246 4.09200 4.09249 4.10544 4.11606 Beta virt. eigenvalues -- 4.12599 4.13668 4.14991 4.16010 4.17126 Beta virt. eigenvalues -- 4.17500 4.19316 4.23245 4.23969 4.24512 Beta virt. eigenvalues -- 4.26684 4.29772 4.31300 4.32263 4.33573 Beta virt. eigenvalues -- 4.34366 4.36008 4.36540 4.38350 4.39802 Beta virt. eigenvalues -- 4.41685 4.43480 4.45642 4.46419 4.48324 Beta virt. eigenvalues -- 4.52162 4.52341 4.53934 4.54634 4.56478 Beta virt. eigenvalues -- 4.59682 4.60284 4.61471 4.61772 4.63032 Beta virt. eigenvalues -- 4.64530 4.65306 4.67507 4.68997 4.70769 Beta virt. eigenvalues -- 4.72026 4.73311 4.75646 4.77098 4.78420 Beta virt. eigenvalues -- 4.79218 4.79985 4.82326 4.85285 4.86205 Beta virt. eigenvalues -- 4.88165 4.91006 4.93209 4.93798 4.95662 Beta virt. eigenvalues -- 4.97937 4.99051 5.00018 5.01705 5.03888 Beta virt. eigenvalues -- 5.04891 5.06421 5.10033 5.10213 5.10780 Beta virt. eigenvalues -- 5.13154 5.13560 5.16249 5.18015 5.19084 Beta virt. eigenvalues -- 5.19482 5.20401 5.21540 5.23202 5.24246 Beta virt. eigenvalues -- 5.27248 5.29205 5.29550 5.32107 5.33781 Beta virt. eigenvalues -- 5.35183 5.37060 5.40753 5.41620 5.45543 Beta virt. eigenvalues -- 5.47853 5.52457 5.53346 5.54756 5.58412 Beta virt. eigenvalues -- 5.60235 5.63520 5.65251 5.70974 5.72853 Beta virt. eigenvalues -- 5.76232 5.77251 5.80506 5.83243 5.86485 Beta virt. eigenvalues -- 5.89026 5.90427 5.91976 5.95520 5.96341 Beta virt. eigenvalues -- 5.99421 6.00552 6.03381 6.06297 6.07101 Beta virt. eigenvalues -- 6.12522 6.14870 6.21609 6.25099 6.28893 Beta virt. eigenvalues -- 6.29678 6.32238 6.33481 6.36702 6.42457 Beta virt. eigenvalues -- 6.45078 6.46883 6.49024 6.50813 6.53885 Beta virt. eigenvalues -- 6.55176 6.56931 6.58392 6.61627 6.64608 Beta virt. eigenvalues -- 6.68109 6.68992 6.70356 6.72153 6.74766 Beta virt. eigenvalues -- 6.79539 6.82529 6.83839 6.85271 6.90471 Beta virt. eigenvalues -- 6.92041 6.93752 6.95635 6.99373 7.02067 Beta virt. eigenvalues -- 7.03963 7.04316 7.08858 7.13018 7.19846 Beta virt. eigenvalues -- 7.20374 7.22886 7.25959 7.27706 7.32628 Beta virt. eigenvalues -- 7.35295 7.39141 7.47532 7.49683 7.62579 Beta virt. eigenvalues -- 7.73378 7.81066 7.82207 7.97752 8.22473 Beta virt. eigenvalues -- 8.31784 8.37516 13.50116 15.03891 15.28675 Beta virt. eigenvalues -- 15.62791 17.47445 17.62310 18.06288 18.43070 Beta virt. eigenvalues -- 19.01445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362035 0.440352 0.003338 -0.002078 -0.013288 -0.010801 2 C 0.440352 6.623861 0.418342 0.477450 -0.540231 -0.181329 3 H 0.003338 0.418342 0.392132 -0.006818 -0.039367 -0.006731 4 H -0.002078 0.477450 -0.006818 0.399252 -0.070771 -0.043296 5 C -0.013288 -0.540231 -0.039367 -0.070771 5.893437 0.310135 6 H -0.010801 -0.181329 -0.006731 -0.043296 0.310135 0.617267 7 C -0.019643 0.036806 -0.000876 -0.002918 -0.230472 -0.012380 8 H -0.004179 -0.043978 0.002581 -0.007692 -0.054235 0.042436 9 H -0.012228 -0.018613 -0.011556 0.006252 -0.021341 -0.015729 10 C -0.000075 -0.069541 -0.001811 -0.006680 0.178246 0.008241 11 H 0.000866 0.004233 -0.000049 0.000051 0.022395 -0.001645 12 C 0.001293 0.019304 0.000016 0.002758 -0.042284 -0.021206 13 H 0.001376 0.016841 0.000383 0.001140 -0.011909 -0.009630 14 H -0.000181 0.000278 -0.000231 0.000311 0.005991 -0.003630 15 H -0.000110 -0.000200 0.000031 0.000053 -0.000395 0.000688 16 O -0.004529 -0.038079 -0.006304 0.003878 -0.013792 -0.007914 17 O 0.003969 0.026237 0.006452 -0.030738 -0.152131 0.041784 18 H -0.001422 -0.009250 0.000320 -0.000586 0.005293 0.020901 19 O 0.002568 0.011034 0.000748 0.000251 -0.008579 -0.008944 20 O 0.002059 0.002677 0.000758 -0.000225 -0.008224 0.007041 7 8 9 10 11 12 1 H -0.019643 -0.004179 -0.012228 -0.000075 0.000866 0.001293 2 C 0.036806 -0.043978 -0.018613 -0.069541 0.004233 0.019304 3 H -0.000876 0.002581 -0.011556 -0.001811 -0.000049 0.000016 4 H -0.002918 -0.007692 0.006252 -0.006680 0.000051 0.002758 5 C -0.230472 -0.054235 -0.021341 0.178246 0.022395 -0.042284 6 H -0.012380 0.042436 -0.015729 0.008241 -0.001645 -0.021206 7 C 6.127839 0.359247 0.408922 -0.159154 -0.111155 0.100138 8 H 0.359247 0.547555 -0.073340 -0.064271 -0.051292 0.016540 9 H 0.408922 -0.073340 0.546797 -0.043245 -0.020496 0.021016 10 C -0.159154 -0.064271 -0.043245 5.818273 0.403230 -0.276659 11 H -0.111155 -0.051292 -0.020496 0.403230 0.639707 -0.158255 12 C 0.100138 0.016540 0.021016 -0.276659 -0.158255 6.140128 13 H -0.066234 -0.002583 0.001296 0.009671 0.003685 0.294249 14 H 0.011751 -0.009089 0.004183 -0.001705 0.000892 0.350987 15 H 0.008114 0.007267 -0.001667 -0.085055 -0.037929 0.534560 16 O 0.050235 -0.017366 0.008269 0.024785 0.002355 -0.036561 17 O -0.013331 -0.009532 -0.002148 0.002014 0.000296 0.003507 18 H 0.000712 -0.000134 -0.000022 0.006785 0.000311 -0.003730 19 O 0.042848 0.009613 -0.013817 -0.014228 -0.146832 0.060167 20 O -0.005474 0.015978 -0.037923 -0.050956 0.023268 -0.003111 13 14 15 16 17 18 1 H 0.001376 -0.000181 -0.000110 -0.004529 0.003969 -0.001422 2 C 0.016841 0.000278 -0.000200 -0.038079 0.026237 -0.009250 3 H 0.000383 -0.000231 0.000031 -0.006304 0.006452 0.000320 4 H 0.001140 0.000311 0.000053 0.003878 -0.030738 -0.000586 5 C -0.011909 0.005991 -0.000395 -0.013792 -0.152131 0.005293 6 H -0.009630 -0.003630 0.000688 -0.007914 0.041784 0.020901 7 C -0.066234 0.011751 0.008114 0.050235 -0.013331 0.000712 8 H -0.002583 -0.009089 0.007267 -0.017366 -0.009532 -0.000134 9 H 0.001296 0.004183 -0.001667 0.008269 -0.002148 -0.000022 10 C 0.009671 -0.001705 -0.085055 0.024785 0.002014 0.006785 11 H 0.003685 0.000892 -0.037929 0.002355 0.000296 0.000311 12 C 0.294249 0.350987 0.534560 -0.036561 0.003507 -0.003730 13 H 0.482243 -0.008631 -0.037846 -0.026283 0.005350 0.000984 14 H -0.008631 0.359039 -0.012917 -0.000212 -0.000660 -0.000385 15 H -0.037846 -0.012917 0.472344 -0.004046 -0.000214 -0.000250 16 O -0.026283 -0.000212 -0.004046 8.743147 -0.190507 0.015186 17 O 0.005350 -0.000660 -0.000214 -0.190507 8.442591 0.192862 18 H 0.000984 -0.000385 -0.000250 0.015186 0.192862 0.594532 19 O 0.018980 -0.002518 0.020274 -0.004219 0.001094 0.000317 20 O -0.004287 -0.000065 -0.001861 -0.000921 -0.000238 -0.000108 19 20 1 H 0.002568 0.002059 2 C 0.011034 0.002677 3 H 0.000748 0.000758 4 H 0.000251 -0.000225 5 C -0.008579 -0.008224 6 H -0.008944 0.007041 7 C 0.042848 -0.005474 8 H 0.009613 0.015978 9 H -0.013817 -0.037923 10 C -0.014228 -0.050956 11 H -0.146832 0.023268 12 C 0.060167 -0.003111 13 H 0.018980 -0.004287 14 H -0.002518 -0.000065 15 H 0.020274 -0.001861 16 O -0.004219 -0.000921 17 O 0.001094 -0.000238 18 H 0.000317 -0.000108 19 O 8.584059 -0.308793 20 O -0.308793 8.759774 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000474 0.000190 -0.001599 0.001266 -0.000072 -0.000859 2 C 0.000190 0.006647 -0.002364 0.001150 -0.000653 -0.001391 3 H -0.001599 -0.002364 0.002752 -0.001272 0.000636 0.002064 4 H 0.001266 0.001150 -0.001272 0.000608 0.000599 -0.001678 5 C -0.000072 -0.000653 0.000636 0.000599 0.009877 -0.012868 6 H -0.000859 -0.001391 0.002064 -0.001678 -0.012868 0.015042 7 C -0.000086 -0.001617 -0.000437 -0.000656 0.006272 0.001223 8 H -0.001246 -0.003985 0.003036 -0.000777 -0.014588 0.010914 9 H 0.001582 0.001330 -0.001985 0.000324 0.008145 -0.006405 10 C -0.000004 0.000356 0.000221 0.000122 -0.003510 -0.000059 11 H 0.000031 0.000445 -0.000020 0.000041 0.000667 -0.001176 12 C 0.000147 0.000049 -0.000245 0.000086 -0.000463 -0.000488 13 H -0.000071 -0.000355 0.000026 -0.000063 0.000651 0.000560 14 H 0.000009 -0.000152 -0.000032 -0.000018 0.001745 -0.001080 15 H 0.000022 0.000155 0.000000 0.000014 0.000098 0.000664 16 O 0.000293 0.000882 -0.000274 0.000120 0.001429 -0.002687 17 O 0.000010 -0.000278 -0.000182 0.000207 0.000532 -0.000973 18 H 0.000014 0.000148 -0.000007 0.000045 0.000007 -0.000164 19 O 0.000120 0.001302 -0.000397 0.000202 0.011076 -0.008435 20 O -0.000404 -0.001391 0.000262 -0.000202 -0.004223 0.005952 7 8 9 10 11 12 1 H -0.000086 -0.001246 0.001582 -0.000004 0.000031 0.000147 2 C -0.001617 -0.003985 0.001330 0.000356 0.000445 0.000049 3 H -0.000437 0.003036 -0.001985 0.000221 -0.000020 -0.000245 4 H -0.000656 -0.000777 0.000324 0.000122 0.000041 0.000086 5 C 0.006272 -0.014588 0.008145 -0.003510 0.000667 -0.000463 6 H 0.001223 0.010914 -0.006405 -0.000059 -0.001176 -0.000488 7 C 0.019961 -0.014748 -0.002621 0.009800 -0.004808 0.005863 8 H -0.014748 0.072557 -0.028436 -0.011249 -0.008881 0.001075 9 H -0.002621 -0.028436 0.011831 0.006982 0.003410 -0.001581 10 C 0.009800 -0.011249 0.006982 -0.003573 0.010538 -0.014820 11 H -0.004808 -0.008881 0.003410 0.010538 0.027864 -0.008484 12 C 0.005863 0.001075 -0.001581 -0.014820 -0.008484 0.014002 13 H 0.000924 -0.000750 -0.000256 0.004267 0.001248 -0.002883 14 H -0.002632 -0.004360 0.000791 0.007929 0.002241 -0.005823 15 H 0.000519 0.002637 -0.000673 -0.017211 -0.005047 0.010049 16 O 0.001092 -0.002285 0.001066 -0.000756 0.000081 0.000039 17 O -0.000055 -0.000807 0.000273 0.000160 0.000039 0.000134 18 H 0.000107 -0.000144 0.000039 -0.000135 0.000013 0.000013 19 O -0.001651 -0.005992 0.005488 -0.014273 -0.017214 0.010668 20 O 0.000035 0.004590 -0.004121 0.009725 0.003029 -0.003951 13 14 15 16 17 18 1 H -0.000071 0.000009 0.000022 0.000293 0.000010 0.000014 2 C -0.000355 -0.000152 0.000155 0.000882 -0.000278 0.000148 3 H 0.000026 -0.000032 0.000000 -0.000274 -0.000182 -0.000007 4 H -0.000063 -0.000018 0.000014 0.000120 0.000207 0.000045 5 C 0.000651 0.001745 0.000098 0.001429 0.000532 0.000007 6 H 0.000560 -0.001080 0.000664 -0.002687 -0.000973 -0.000164 7 C 0.000924 -0.002632 0.000519 0.001092 -0.000055 0.000107 8 H -0.000750 -0.004360 0.002637 -0.002285 -0.000807 -0.000144 9 H -0.000256 0.000791 -0.000673 0.001066 0.000273 0.000039 10 C 0.004267 0.007929 -0.017211 -0.000756 0.000160 -0.000135 11 H 0.001248 0.002241 -0.005047 0.000081 0.000039 0.000013 12 C -0.002883 -0.005823 0.010049 0.000039 0.000134 0.000013 13 H -0.003759 0.003005 -0.001813 0.000238 -0.000090 0.000026 14 H 0.003005 0.003360 -0.005623 0.000302 0.000224 0.000074 15 H -0.001813 -0.005623 0.011740 -0.000144 -0.000096 -0.000040 16 O 0.000238 0.000302 -0.000144 0.000165 0.000382 -0.000008 17 O -0.000090 0.000224 -0.000096 0.000382 0.000398 -0.000055 18 H 0.000026 0.000074 -0.000040 -0.000008 -0.000055 0.000046 19 O -0.001920 -0.000561 0.007195 0.001060 0.000099 0.000067 20 O -0.000226 0.000117 -0.000524 -0.000395 -0.000074 -0.000018 19 20 1 H 0.000120 -0.000404 2 C 0.001302 -0.001391 3 H -0.000397 0.000262 4 H 0.000202 -0.000202 5 C 0.011076 -0.004223 6 H -0.008435 0.005952 7 C -0.001651 0.000035 8 H -0.005992 0.004590 9 H 0.005488 -0.004121 10 C -0.014273 0.009725 11 H -0.017214 0.003029 12 C 0.010668 -0.003951 13 H -0.001920 -0.000226 14 H -0.000561 0.000117 15 H 0.007195 -0.000524 16 O 0.001060 -0.000395 17 O 0.000099 -0.000074 18 H 0.000067 -0.000018 19 O 0.467724 -0.168552 20 O -0.168552 0.869457 Mulliken charges and spin densities: 1 2 1 H 0.250678 -0.000184 2 C -1.176196 0.000468 3 H 0.248643 0.000183 4 H 0.280407 0.000119 5 C 0.791524 0.005356 6 H 0.274744 -0.001843 7 C -0.524975 0.016484 8 H 0.336472 -0.003438 9 H 0.275391 -0.004817 10 C 0.322133 -0.015491 11 H 0.426364 0.004016 12 C -1.002858 0.003388 13 H 0.331208 -0.001238 14 H 0.306792 -0.000484 15 H 0.139159 0.001921 16 O -0.497122 0.000599 17 O -0.326656 -0.000153 18 H 0.177683 0.000027 19 O -0.244023 0.286005 20 O -0.389369 0.709083 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.396468 0.000586 5 C 1.066268 0.003512 7 C 0.086889 0.008229 10 C 0.748497 -0.011475 12 C -0.225699 0.003587 16 O -0.497122 0.000599 17 O -0.148973 -0.000126 19 O -0.244023 0.286005 20 O -0.389369 0.709083 Electronic spatial extent (au): = 1447.9300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3206 Y= 1.5580 Z= 0.6310 Tot= 1.7113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9063 YY= -51.3632 ZZ= -52.9818 XY= -4.0644 XZ= -5.9594 YZ= -2.9112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4892 YY= 5.0539 ZZ= 3.4353 XY= -4.0644 XZ= -5.9594 YZ= -2.9112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9138 YYY= 9.3808 ZZZ= -4.5594 XYY= 7.8296 XXY= 12.4525 XXZ= 1.6985 XZZ= 5.1025 YZZ= 5.1271 YYZ= -5.7725 XYZ= -4.9992 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.8244 YYYY= -497.4888 ZZZZ= -175.7045 XXXY= -9.9005 XXXZ= -26.4005 YYYX= 30.9701 YYYZ= -6.9799 ZZZX= -5.5562 ZZZY= -4.7426 XXYY= -258.8913 XXZZ= -208.6660 YYZZ= -109.3424 XXYZ= -18.5249 YYXZ= -12.8093 ZZXY= 13.3340 N-N= 4.999671880797D+02 E-N=-2.166849479591D+03 KE= 4.950208285575D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00674 -0.00240 -0.00225 2 C(13) 0.00002 0.02730 0.00974 0.00911 3 H(1) 0.00008 0.34212 0.12208 0.11412 4 H(1) 0.00006 0.24935 0.08897 0.08317 5 C(13) 0.00000 0.00479 0.00171 0.00160 6 H(1) -0.00002 -0.08209 -0.02929 -0.02738 7 C(13) 0.00424 4.76269 1.69945 1.58866 8 H(1) -0.00033 -1.46570 -0.52300 -0.48890 9 H(1) -0.00031 -1.39869 -0.49909 -0.46655 10 C(13) -0.01009 -11.34201 -4.04711 -3.78329 11 H(1) 0.00329 14.69612 5.24394 4.90210 12 C(13) -0.00012 -0.12967 -0.04627 -0.04325 13 H(1) -0.00015 -0.67063 -0.23930 -0.22370 14 H(1) -0.00037 -1.64926 -0.58850 -0.55013 15 H(1) -0.00007 -0.29074 -0.10374 -0.09698 16 O(17) 0.00001 -0.00348 -0.00124 -0.00116 17 O(17) -0.00007 0.04491 0.01602 0.01498 18 H(1) 0.00000 0.01066 0.00380 0.00355 19 O(17) 0.04019 -24.36033 -8.69237 -8.12573 20 O(17) 0.03984 -24.15292 -8.61836 -8.05655 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003000 -0.000784 -0.002217 2 Atom 0.002916 -0.001406 -0.001510 3 Atom 0.001771 -0.001005 -0.000766 4 Atom 0.002035 -0.000928 -0.001107 5 Atom 0.006345 -0.003657 -0.002689 6 Atom 0.009870 -0.004947 -0.004923 7 Atom 0.002376 0.003338 -0.005713 8 Atom 0.000314 -0.002601 0.002287 9 Atom 0.004096 -0.005888 0.001792 10 Atom -0.003691 -0.000463 0.004154 11 Atom -0.010103 -0.001700 0.011803 12 Atom -0.000476 0.004580 -0.004104 13 Atom 0.000500 0.003899 -0.004399 14 Atom -0.000791 0.001788 -0.000997 15 Atom -0.004239 0.008211 -0.003972 16 Atom 0.003346 -0.002159 -0.001187 17 Atom 0.001781 -0.000647 -0.001133 18 Atom 0.001391 -0.000464 -0.000926 19 Atom 0.886614 -0.214452 -0.672161 20 Atom 1.656253 -0.372122 -1.284130 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002565 0.000568 -0.000262 2 Atom -0.001292 0.000754 -0.000023 3 Atom -0.000831 0.001210 -0.000349 4 Atom -0.000603 0.000029 -0.000011 5 Atom 0.000288 0.002223 -0.000021 6 Atom 0.000603 -0.002208 -0.000223 7 Atom -0.011636 0.014620 -0.008061 8 Atom 0.000836 0.004847 0.001403 9 Atom -0.001882 0.011838 -0.003404 10 Atom 0.007451 0.011399 0.007868 11 Atom 0.002629 0.003457 0.011474 12 Atom 0.006646 0.001641 0.003699 13 Atom 0.006059 0.000046 0.000164 14 Atom 0.002523 0.001391 0.002506 15 Atom 0.001644 0.000366 0.002660 16 Atom 0.001657 0.001997 0.000309 17 Atom 0.000692 0.000256 0.000030 18 Atom 0.001087 -0.000300 -0.000143 19 Atom -1.036974 -0.429091 0.302295 20 Atom -1.918519 -0.793033 0.481117 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.216 -0.434 -0.406 -0.1335 -0.0558 0.9895 1 H(1) Bbb -0.0021 -1.108 -0.395 -0.370 0.4384 0.8921 0.1095 Bcc 0.0044 2.324 0.829 0.775 0.8888 -0.4484 0.0946 Baa -0.0019 -0.252 -0.090 -0.084 0.2966 0.7780 -0.5539 2 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 0.0276 0.5728 0.8193 Bcc 0.0034 0.454 0.162 0.151 0.9546 -0.2583 0.1484 Baa -0.0013 -0.672 -0.240 -0.224 -0.1891 0.5216 0.8320 3 H(1) Bbb -0.0012 -0.655 -0.234 -0.219 0.3960 0.8158 -0.4215 Bcc 0.0025 1.328 0.474 0.443 0.8986 -0.2498 0.3608 Baa -0.0011 -0.591 -0.211 -0.197 0.0056 0.0781 0.9969 4 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.1922 0.9783 -0.0777 Bcc 0.0022 1.149 0.410 0.383 0.9813 -0.1920 0.0095 Baa -0.0037 -0.494 -0.176 -0.165 -0.0655 0.9836 0.1678 5 C(13) Bbb -0.0032 -0.428 -0.153 -0.143 -0.2183 -0.1782 0.9595 Bcc 0.0069 0.922 0.329 0.307 0.9737 0.0262 0.2264 Baa -0.0053 -2.828 -1.009 -0.943 0.1186 0.3783 0.9181 6 H(1) Bbb -0.0049 -2.624 -0.936 -0.875 -0.0928 0.9248 -0.3690 Bcc 0.0102 5.452 1.946 1.819 0.9886 0.0414 -0.1448 Baa -0.0169 -2.263 -0.808 -0.755 -0.6219 -0.0463 0.7817 7 C(13) Bbb -0.0066 -0.883 -0.315 -0.295 0.4272 0.8166 0.3882 Bcc 0.0234 3.147 1.123 1.050 0.6563 -0.5754 0.4881 Baa -0.0037 -1.982 -0.707 -0.661 0.7167 0.2714 -0.6424 8 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 -0.3196 0.9466 0.0434 Bcc 0.0065 3.485 1.244 1.163 0.6198 0.1742 0.7652 Baa -0.0095 -5.054 -1.803 -1.686 -0.5767 0.3828 0.7217 9 H(1) Bbb -0.0060 -3.203 -1.143 -1.068 0.3789 0.9080 -0.1789 Bcc 0.0155 8.257 2.946 2.754 0.7238 -0.1703 0.6686 Baa -0.0121 -1.630 -0.582 -0.544 0.8459 -0.2090 -0.4907 10 C(13) Bbb -0.0063 -0.841 -0.300 -0.281 -0.0984 0.8430 -0.5288 Bcc 0.0184 2.471 0.882 0.824 0.5242 0.4956 0.6925 Baa -0.0109 -5.795 -2.068 -1.933 0.9671 -0.2535 -0.0192 11 H(1) Bbb -0.0081 -4.343 -1.550 -1.449 0.2079 0.8319 -0.5146 Bcc 0.0190 10.138 3.618 3.382 0.1464 0.4937 0.8572 Baa -0.0059 -0.786 -0.281 -0.262 0.4448 -0.5372 0.7166 12 C(13) Bbb -0.0044 -0.592 -0.211 -0.197 0.7174 -0.2653 -0.6442 Bcc 0.0103 1.378 0.492 0.460 0.5362 0.8006 0.2673 Baa -0.0044 -2.355 -0.840 -0.785 0.1468 -0.1264 0.9811 13 H(1) Bbb -0.0041 -2.177 -0.777 -0.726 0.7833 -0.5908 -0.1933 Bcc 0.0085 4.532 1.617 1.512 0.6040 0.7969 0.0123 Baa -0.0025 -1.332 -0.475 -0.444 0.2874 -0.6041 0.7433 14 H(1) Bbb -0.0023 -1.207 -0.431 -0.402 0.8397 -0.2143 -0.4989 Bcc 0.0048 2.538 0.906 0.847 0.4607 0.7676 0.4457 Baa -0.0045 -2.419 -0.863 -0.807 -0.2673 -0.1637 0.9496 15 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.9553 -0.1743 0.2388 Bcc 0.0090 4.792 1.710 1.598 0.1264 0.9710 0.2030 Baa -0.0027 0.194 0.069 0.065 -0.3352 0.9054 0.2605 16 O(17) Bbb -0.0018 0.132 0.047 0.044 -0.2379 -0.3489 0.9065 Bcc 0.0045 -0.327 -0.117 -0.109 0.9116 0.2418 0.3324 Baa -0.0012 0.084 0.030 0.028 -0.1066 0.0864 0.9905 17 O(17) Bbb -0.0008 0.060 0.021 0.020 -0.2448 0.9633 -0.1103 Bcc 0.0020 -0.144 -0.051 -0.048 0.9637 0.2543 0.0815 Baa -0.0010 -0.517 -0.185 -0.173 -0.2417 0.7078 0.6638 18 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.3580 -0.5707 0.7390 Bcc 0.0019 1.030 0.368 0.344 0.9019 0.4163 -0.1155 Baa -0.8584 62.113 22.163 20.719 0.3620 0.8042 -0.4713 19 O(17) Bbb -0.7709 55.778 19.903 18.606 0.4166 0.3127 0.8536 Bcc 1.6292 -117.891 -42.067 -39.324 0.8339 -0.5054 -0.2219 Baa -1.5282 110.580 39.458 36.885 0.5037 0.8617 -0.0618 20 O(17) Bbb -1.4842 107.396 38.321 35.823 0.2130 -0.0545 0.9755 Bcc 3.0124 -217.975 -77.779 -72.709 0.8372 -0.5046 -0.2110 --------------------------------------------------------------------------------- 1\1\GINC-NODE353\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.1603779 289,-2.6144283757,-0.168115244\C,1.7437494503,-1.7515805697,0.15334406 97\H,2.0254814018,-1.8892067783,1.1980831304\H,2.6479731858,-1.7019508 333,-0.4491009316\C,0.9268590084,-0.484108266,-0.0095731039\H,0.597899 7712,-0.3847798698,-1.0491941617\C,-0.2739214395,-0.4481704102,0.92895 09961\H,0.0673168358,-0.1361212049,1.9185471571\H,-0.6657144061,-1.459 4862286,1.0358479238\C,-1.4294429777,0.4471507173,0.5092851344\H,-2.21 28925476,0.3887500289,1.2652616667\C,-1.0902494361,1.887380627,0.19973 55981\H,-0.4079099888,1.9542870762,-0.6458716618\H,-0.601661683,2.3415 139155,1.0595923264\H,-1.9931765154,2.4489871368,-0.0336616742\O,1.691 7493334,0.6738535965,0.3315605166\O,2.7312266541,0.8256139291,-0.62888 47183\H,2.4149579251,1.5809133,-1.1348092629\O,-2.0329451977,-0.077559 5712,-0.7179959672\O,-2.6302553029,-1.2154392196,-0.5255287936\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8650697\S2=0.754613\S2-1=0.\S2A=0 .750014\RMSD=6.635e-09\RMSF=1.568e-05\Dipole=0.1122494,0.6148474,0.250 2793\Quadrupole=-6.1162661,3.6456816,2.4705845,-3.1854759,-4.4680187,- 2.2743338\PG=C01 [X(C5H11O4)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 1 days 21 hours 32 minutes 48.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 01:54:53 2017. 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: "24-hp-rs-r023.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.1603779289,-2.6144283757,-0.168115244 C,0,1.7437494503,-1.7515805697,0.1533440697 H,0,2.0254814018,-1.8892067783,1.1980831304 H,0,2.6479731858,-1.7019508333,-0.4491009316 C,0,0.9268590084,-0.484108266,-0.0095731039 H,0,0.5978997712,-0.3847798698,-1.0491941617 C,0,-0.2739214395,-0.4481704102,0.9289509961 H,0,0.0673168358,-0.1361212049,1.9185471571 H,0,-0.6657144061,-1.4594862286,1.0358479238 C,0,-1.4294429777,0.4471507173,0.5092851344 H,0,-2.2128925476,0.3887500289,1.2652616667 C,0,-1.0902494361,1.887380627,0.1997355981 H,0,-0.4079099888,1.9542870762,-0.6458716618 H,0,-0.601661683,2.3415139155,1.0595923264 H,0,-1.9931765154,2.4489871368,-0.0336616742 O,0,1.6917493334,0.6738535965,0.3315605166 O,0,2.7312266541,0.8256139291,-0.6288847183 H,0,2.4149579251,1.5809133,-1.1348092629 O,0,-2.0329451977,-0.0775595712,-0.7179959672 O,0,-2.6302553029,-1.2154392196,-0.5255287936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0949 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5245 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4291 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5208 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5117 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4648 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4234 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9625 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2995 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7124 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5238 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9733 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7562 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3306 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4955 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8534 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.1983 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.2982 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.2279 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.297 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.8047 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.5673 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.7648 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.2612 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.7712 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6133 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.4707 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 108.8507 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 116.5452 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.472 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7479 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.4083 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.198 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.9932 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6654 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.4441 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8596 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.761 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0559 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.4328 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.442 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2684 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -56.726 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.2556 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -176.6607 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.6392 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.6576 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 63.426 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.0576 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -173.9608 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -56.8771 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 80.349 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -35.4746 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -156.8865 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -156.8807 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 87.2957 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -34.1162 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -40.5561 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -156.3797 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 82.2084 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 66.9131 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -53.9393 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -171.5889 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -179.5073 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -53.4208 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 65.7527 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -56.7669 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 69.3196 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -171.5068 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 58.3966 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -175.5169 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -56.3434 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 62.4879 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -56.588 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -176.8024 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -172.3794 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 68.5447 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -51.6697 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -58.968 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) -178.044 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 61.7416 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 67.5314 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -49.4002 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -166.507 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 106.9941 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 1.160378 -2.614428 -0.168115 2 6 0 1.743749 -1.751581 0.153344 3 1 0 2.025481 -1.889207 1.198083 4 1 0 2.647973 -1.701951 -0.449101 5 6 0 0.926859 -0.484108 -0.009573 6 1 0 0.597900 -0.384780 -1.049194 7 6 0 -0.273921 -0.448170 0.928951 8 1 0 0.067317 -0.136121 1.918547 9 1 0 -0.665714 -1.459486 1.035848 10 6 0 -1.429443 0.447151 0.509285 11 1 0 -2.212893 0.388750 1.265262 12 6 0 -1.090249 1.887381 0.199736 13 1 0 -0.407910 1.954287 -0.645872 14 1 0 -0.601662 2.341514 1.059592 15 1 0 -1.993177 2.448987 -0.033662 16 8 0 1.691749 0.673854 0.331561 17 8 0 2.731227 0.825614 -0.628885 18 1 0 2.414958 1.580913 -1.134809 19 8 0 -2.032945 -0.077560 -0.717996 20 8 0 -2.630255 -1.215439 -0.525529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090030 0.000000 3 H 1.772244 1.090777 0.000000 4 H 1.767628 1.087669 1.770812 0.000000 5 C 2.148937 1.516687 2.153998 2.153731 0.000000 6 H 2.462522 2.151096 3.058030 2.509552 1.094939 7 C 2.820185 2.524171 2.726953 3.465323 1.524465 8 H 3.419203 2.921657 2.725213 3.836322 2.139522 9 H 2.473466 2.582566 2.730113 3.639284 2.140224 10 C 4.066855 3.876888 4.227234 4.707703 2.586236 11 H 4.738418 4.633831 4.812215 5.562201 3.499304 12 C 5.046476 4.612563 4.996708 5.222892 3.120336 13 H 4.853961 4.359110 4.908565 4.769195 2.851711 14 H 5.401242 4.803713 4.981973 5.402397 3.385798 15 H 5.966671 5.625332 6.040425 6.240444 4.138869 16 O 3.368209 2.432529 2.726081 2.677357 1.429092 17 O 3.809694 2.868610 3.347557 2.535318 2.314014 18 H 4.484346 3.635296 4.199501 3.361798 2.782968 19 O 4.115262 4.221967 4.839861 4.962051 3.070437 20 O 4.056330 4.458726 5.010058 5.301154 3.667985 6 7 8 9 10 6 H 0.000000 7 C 2.162672 0.000000 8 H 3.025035 1.092300 0.000000 9 H 2.664416 1.089811 1.751510 0.000000 10 C 2.689068 1.520838 2.136941 2.120333 0.000000 11 H 3.722312 2.138492 2.429326 2.421233 1.090277 12 C 3.093927 2.579330 2.896348 3.475749 1.511666 13 H 2.577898 2.875730 3.342438 3.814249 2.156241 14 H 3.649467 2.811907 2.706291 3.801614 2.139316 15 H 3.971803 3.503710 3.839211 4.264056 2.149404 16 O 2.055163 2.340871 2.411092 3.256500 3.134457 17 O 2.488533 3.616669 3.809299 4.419528 4.330108 18 H 2.678242 3.950488 4.216943 4.842140 4.332191 19 O 2.669349 2.438022 3.371334 2.618207 1.464839 20 O 3.374197 2.873416 3.796753 2.521285 2.297171 11 12 13 14 15 11 H 0.000000 12 C 2.154430 0.000000 13 H 3.059624 1.088630 0.000000 14 H 2.540010 1.088259 1.759571 0.000000 15 H 2.445415 1.088648 1.769915 1.772870 0.000000 16 O 4.024837 3.038016 2.646404 2.927602 4.106478 17 O 5.312528 4.051869 3.335921 4.032003 5.030866 18 H 5.347765 3.763165 2.889126 3.807086 4.625768 19 O 2.045272 2.364719 2.602757 3.325704 2.617887 20 O 2.440194 3.539084 3.873043 4.390867 3.751776 16 17 18 19 20 16 O 0.000000 17 O 1.423376 0.000000 18 H 1.869767 0.962529 0.000000 19 O 3.942022 4.849845 4.765302 0.000000 20 O 4.794137 5.737776 5.800430 1.299459 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.103354 -2.637510 -0.192229 2 6 0 1.705873 -1.785505 0.122767 3 1 0 1.993890 -1.926912 1.165285 4 1 0 2.605669 -1.754118 -0.487483 5 6 0 0.912019 -0.502869 -0.035283 6 1 0 0.576097 -0.398840 -1.072214 7 6 0 -0.279741 -0.442513 0.913430 8 1 0 0.075901 -0.135552 1.899540 9 1 0 -0.689884 -1.445976 1.025383 10 6 0 -1.421481 0.474135 0.502169 11 1 0 -2.199377 0.431900 1.264926 12 6 0 -1.057460 1.907132 0.187298 13 1 0 -0.381259 1.959672 -0.664234 14 1 0 -0.552897 2.353132 1.042172 15 1 0 -1.951446 2.485573 -0.039303 16 8 0 1.701835 0.640749 0.297335 17 8 0 2.735732 0.771112 -0.672233 18 1 0 2.429639 1.531560 -1.176703 19 8 0 -2.045442 -0.040787 -0.719012 20 8 0 -2.662744 -1.166724 -0.519518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4262190 1.0000212 0.8148961 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 499.9793590179 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 499.9671880797 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865069746 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0057 = 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= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.83180264D+02 **** Warning!!: The largest beta MO coefficient is 0.85477730D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.08D+01 1.32D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.51D+00 4.62D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.86D-01 8.86D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.51D-03 9.34D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-04 1.19D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-06 9.69D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-08 1.09D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.77D-11 1.12D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-13 9.88D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 7.32D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.27D-15 2.69D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-15 2.24D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-15 3.93D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-15 2.72D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.85D-15 5.49D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.95D-15 5.30D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 9.63D-15 5.87D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 5.29D-15 5.46D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 8.74D-15 4.87D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 4.42D-15 4.62D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 5.40D-15 4.75D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 5.81D-15 5.34D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 4.35D-15 4.15D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 7.21D-15 5.07D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-14 7.10D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 6.24D-15 5.39D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-14 9.35D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-14 6.54D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 5.87D-09. 2 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 3.04D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 527 with 63 vectors. Isotropic polarizability for W= 0.000000 83.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37429 -19.32397 -19.31814 -19.31608 -10.36201 Alpha occ. eigenvalues -- -10.35036 -10.30267 -10.29338 -10.27759 -1.30991 Alpha occ. eigenvalues -- -1.24266 -1.02919 -0.99407 -0.88935 -0.85202 Alpha occ. eigenvalues -- -0.80511 -0.72919 -0.68396 -0.63714 -0.62211 Alpha occ. eigenvalues -- -0.60820 -0.58921 -0.58112 -0.54589 -0.54220 Alpha occ. eigenvalues -- -0.50333 -0.49720 -0.48955 -0.48715 -0.47585 Alpha occ. eigenvalues -- -0.46062 -0.44598 -0.42291 -0.39368 -0.36955 Alpha occ. eigenvalues -- -0.36622 -0.36258 Alpha virt. eigenvalues -- 0.02793 0.03281 0.03754 0.04551 0.05102 Alpha virt. eigenvalues -- 0.05463 0.05791 0.06128 0.07829 0.07956 Alpha virt. eigenvalues -- 0.08049 0.09572 0.10142 0.10507 0.10912 Alpha virt. eigenvalues -- 0.11484 0.11905 0.12594 0.13096 0.13259 Alpha virt. eigenvalues -- 0.13689 0.13801 0.14010 0.14281 0.15042 Alpha virt. eigenvalues -- 0.15452 0.15767 0.16115 0.16705 0.18115 Alpha virt. eigenvalues -- 0.18455 0.19256 0.19417 0.19762 0.20687 Alpha virt. eigenvalues -- 0.21179 0.21363 0.21923 0.22326 0.22591 Alpha virt. eigenvalues -- 0.23303 0.23824 0.24816 0.24999 0.25188 Alpha virt. eigenvalues -- 0.25879 0.26485 0.27134 0.27328 0.27695 Alpha virt. eigenvalues -- 0.28267 0.28478 0.29088 0.29713 0.30349 Alpha virt. eigenvalues -- 0.30870 0.31380 0.32234 0.32421 0.32640 Alpha virt. eigenvalues -- 0.33775 0.34612 0.34806 0.35450 0.35650 Alpha virt. eigenvalues -- 0.35995 0.36965 0.36982 0.37186 0.38016 Alpha virt. eigenvalues -- 0.38475 0.38681 0.39310 0.39769 0.40219 Alpha virt. eigenvalues -- 0.40730 0.40773 0.41106 0.41915 0.42348 Alpha virt. eigenvalues -- 0.43293 0.43739 0.43766 0.44664 0.44876 Alpha virt. eigenvalues -- 0.45168 0.45708 0.46213 0.46477 0.47362 Alpha virt. eigenvalues -- 0.47926 0.48496 0.48767 0.49425 0.50067 Alpha virt. eigenvalues -- 0.50622 0.50800 0.51684 0.51820 0.52529 Alpha virt. eigenvalues -- 0.53006 0.53519 0.53948 0.54805 0.55700 Alpha virt. eigenvalues -- 0.56049 0.56519 0.56838 0.57229 0.58342 Alpha virt. eigenvalues -- 0.59221 0.59870 0.60076 0.60519 0.61257 Alpha virt. eigenvalues -- 0.61825 0.62330 0.62814 0.63910 0.64989 Alpha virt. eigenvalues -- 0.65553 0.66550 0.67440 0.68432 0.69297 Alpha virt. eigenvalues -- 0.70509 0.71419 0.71751 0.72438 0.73113 Alpha virt. eigenvalues -- 0.73732 0.74528 0.74948 0.76132 0.76314 Alpha virt. eigenvalues -- 0.77541 0.78472 0.79390 0.79561 0.79956 Alpha virt. eigenvalues -- 0.80265 0.80832 0.81599 0.82316 0.82531 Alpha virt. eigenvalues -- 0.83834 0.83945 0.84902 0.84960 0.85821 Alpha virt. eigenvalues -- 0.86263 0.86787 0.88032 0.88221 0.88881 Alpha virt. eigenvalues -- 0.88965 0.90017 0.90992 0.91255 0.91694 Alpha virt. eigenvalues -- 0.93107 0.93472 0.93790 0.94751 0.95091 Alpha virt. eigenvalues -- 0.95795 0.96126 0.96616 0.97283 0.97520 Alpha virt. eigenvalues -- 0.98275 0.98526 1.00150 1.00532 1.01267 Alpha virt. eigenvalues -- 1.01786 1.02413 1.02891 1.02982 1.04324 Alpha virt. eigenvalues -- 1.04619 1.06173 1.06355 1.06552 1.07504 Alpha virt. eigenvalues -- 1.07877 1.09057 1.09409 1.10291 1.11208 Alpha virt. eigenvalues -- 1.11393 1.12725 1.13054 1.14663 1.15095 Alpha virt. eigenvalues -- 1.15750 1.16127 1.17084 1.17476 1.18255 Alpha virt. eigenvalues -- 1.18495 1.19117 1.20054 1.20627 1.20965 Alpha virt. eigenvalues -- 1.21890 1.23084 1.24409 1.25025 1.25534 Alpha virt. eigenvalues -- 1.26346 1.27495 1.28395 1.29729 1.30277 Alpha virt. eigenvalues -- 1.30700 1.31447 1.32915 1.33369 1.34215 Alpha virt. eigenvalues -- 1.35203 1.35722 1.36272 1.37600 1.38489 Alpha virt. eigenvalues -- 1.39319 1.39525 1.40980 1.41490 1.42272 Alpha virt. eigenvalues -- 1.43646 1.44763 1.45181 1.46187 1.46927 Alpha virt. eigenvalues -- 1.47459 1.47831 1.49471 1.49634 1.50192 Alpha virt. eigenvalues -- 1.50860 1.51841 1.51983 1.53162 1.54029 Alpha virt. eigenvalues -- 1.54377 1.55572 1.56032 1.57088 1.57264 Alpha virt. eigenvalues -- 1.58452 1.58954 1.59142 1.60627 1.60876 Alpha virt. eigenvalues -- 1.61695 1.62270 1.63006 1.63396 1.64225 Alpha virt. eigenvalues -- 1.65834 1.66340 1.66437 1.67945 1.68117 Alpha virt. eigenvalues -- 1.69133 1.69750 1.71630 1.71842 1.72277 Alpha virt. eigenvalues -- 1.73777 1.74567 1.74932 1.76327 1.76825 Alpha virt. eigenvalues -- 1.77503 1.78373 1.79167 1.80599 1.81535 Alpha virt. eigenvalues -- 1.82109 1.82898 1.84017 1.84771 1.85356 Alpha virt. eigenvalues -- 1.86201 1.86958 1.87601 1.88853 1.89589 Alpha virt. eigenvalues -- 1.91752 1.92316 1.93187 1.93354 1.94791 Alpha virt. eigenvalues -- 1.96076 1.96674 1.98004 1.99194 1.99791 Alpha virt. eigenvalues -- 2.00772 2.01743 2.03037 2.03897 2.05753 Alpha virt. eigenvalues -- 2.06965 2.08033 2.08744 2.09825 2.10621 Alpha virt. eigenvalues -- 2.10816 2.11873 2.12561 2.13983 2.14788 Alpha virt. eigenvalues -- 2.15490 2.17073 2.17407 2.18883 2.19601 Alpha virt. eigenvalues -- 2.21306 2.21786 2.23581 2.25204 2.25424 Alpha virt. eigenvalues -- 2.26522 2.27616 2.28438 2.28700 2.29259 Alpha virt. eigenvalues -- 2.30777 2.31361 2.33458 2.34852 2.35626 Alpha virt. eigenvalues -- 2.36453 2.38737 2.40000 2.41974 2.42578 Alpha virt. eigenvalues -- 2.43055 2.45265 2.46099 2.47679 2.49303 Alpha virt. eigenvalues -- 2.51170 2.51607 2.52559 2.54228 2.55182 Alpha virt. eigenvalues -- 2.57093 2.59285 2.61205 2.62853 2.64050 Alpha virt. eigenvalues -- 2.65698 2.66887 2.67300 2.71062 2.72323 Alpha virt. eigenvalues -- 2.72678 2.73574 2.75220 2.76924 2.78964 Alpha virt. eigenvalues -- 2.80179 2.83676 2.84860 2.87015 2.87871 Alpha virt. eigenvalues -- 2.91116 2.93163 2.96599 2.98044 3.00044 Alpha virt. eigenvalues -- 3.00829 3.02901 3.04219 3.06532 3.08782 Alpha virt. eigenvalues -- 3.11317 3.13315 3.15833 3.18176 3.19683 Alpha virt. eigenvalues -- 3.22348 3.23264 3.24436 3.26281 3.27928 Alpha virt. eigenvalues -- 3.30051 3.30157 3.31819 3.32248 3.33788 Alpha virt. eigenvalues -- 3.35814 3.39244 3.40396 3.40994 3.43377 Alpha virt. eigenvalues -- 3.45619 3.47089 3.47455 3.48386 3.49861 Alpha virt. eigenvalues -- 3.50591 3.51465 3.52257 3.54147 3.55443 Alpha virt. eigenvalues -- 3.56051 3.56913 3.58064 3.61002 3.61704 Alpha virt. eigenvalues -- 3.62764 3.63524 3.64651 3.67246 3.68551 Alpha virt. eigenvalues -- 3.68862 3.70211 3.71023 3.72970 3.73462 Alpha virt. eigenvalues -- 3.74632 3.75463 3.77577 3.78468 3.80528 Alpha virt. eigenvalues -- 3.81836 3.82824 3.84838 3.86088 3.86337 Alpha virt. eigenvalues -- 3.87790 3.88484 3.91274 3.93978 3.94875 Alpha virt. eigenvalues -- 3.95698 3.97032 3.98754 4.01436 4.01820 Alpha virt. eigenvalues -- 4.03063 4.03946 4.06039 4.06725 4.08209 Alpha virt. eigenvalues -- 4.09077 4.09192 4.10504 4.11502 4.12489 Alpha virt. eigenvalues -- 4.13582 4.14937 4.15820 4.17048 4.17359 Alpha virt. eigenvalues -- 4.19252 4.23209 4.23819 4.24232 4.26523 Alpha virt. eigenvalues -- 4.29623 4.31181 4.31952 4.33333 4.34080 Alpha virt. eigenvalues -- 4.35560 4.36482 4.37892 4.39697 4.41367 Alpha virt. eigenvalues -- 4.43272 4.45404 4.45852 4.48104 4.51841 Alpha virt. eigenvalues -- 4.52159 4.53733 4.54432 4.56302 4.59418 Alpha virt. eigenvalues -- 4.59869 4.61312 4.61642 4.62899 4.64277 Alpha virt. eigenvalues -- 4.65013 4.67450 4.68651 4.70554 4.71897 Alpha virt. eigenvalues -- 4.73060 4.75460 4.76979 4.78223 4.78345 Alpha virt. eigenvalues -- 4.79721 4.82221 4.85227 4.85611 4.87966 Alpha virt. eigenvalues -- 4.90799 4.92950 4.93637 4.95602 4.97868 Alpha virt. eigenvalues -- 4.98936 4.99950 5.01636 5.03815 5.04825 Alpha virt. eigenvalues -- 5.06335 5.09923 5.10151 5.10735 5.12984 Alpha virt. eigenvalues -- 5.13522 5.16186 5.17942 5.19002 5.19434 Alpha virt. eigenvalues -- 5.20352 5.21505 5.23149 5.24219 5.27201 Alpha virt. eigenvalues -- 5.29182 5.29496 5.32042 5.33726 5.35098 Alpha virt. eigenvalues -- 5.37000 5.40708 5.41569 5.45526 5.47794 Alpha virt. eigenvalues -- 5.52439 5.53308 5.54729 5.58345 5.60175 Alpha virt. eigenvalues -- 5.63444 5.65033 5.70827 5.72799 5.76176 Alpha virt. eigenvalues -- 5.77047 5.80238 5.82985 5.85766 5.88908 Alpha virt. eigenvalues -- 5.90176 5.91712 5.95187 5.96297 5.97673 Alpha virt. eigenvalues -- 6.00195 6.02804 6.05781 6.06602 6.12344 Alpha virt. eigenvalues -- 6.14828 6.20267 6.22488 6.25825 6.29035 Alpha virt. eigenvalues -- 6.30517 6.31855 6.36523 6.41779 6.44912 Alpha virt. eigenvalues -- 6.46668 6.48663 6.49394 6.51572 6.54676 Alpha virt. eigenvalues -- 6.56856 6.58107 6.60936 6.63162 6.65974 Alpha virt. eigenvalues -- 6.68883 6.69076 6.71569 6.74159 6.78150 Alpha virt. eigenvalues -- 6.78816 6.81220 6.82474 6.89934 6.90858 Alpha virt. eigenvalues -- 6.93472 6.95545 6.96784 7.00455 7.01550 Alpha virt. eigenvalues -- 7.04273 7.08649 7.12710 7.17063 7.19206 Alpha virt. eigenvalues -- 7.21357 7.24999 7.27526 7.29948 7.34960 Alpha virt. eigenvalues -- 7.37938 7.46075 7.48077 7.62554 7.73360 Alpha virt. eigenvalues -- 7.80055 7.82182 7.96489 8.22467 8.30764 Alpha virt. eigenvalues -- 8.37513 13.47280 15.03370 15.27788 15.62787 Alpha virt. eigenvalues -- 17.47451 17.62315 18.06272 18.43070 19.01429 Beta occ. eigenvalues -- -19.36539 -19.31813 -19.31608 -19.30719 -10.36236 Beta occ. eigenvalues -- -10.35036 -10.30242 -10.29337 -10.27758 -1.28143 Beta occ. eigenvalues -- -1.24264 -1.02866 -0.96931 -0.88053 -0.84312 Beta occ. eigenvalues -- -0.80453 -0.72651 -0.67889 -0.63189 -0.61063 Beta occ. eigenvalues -- -0.59603 -0.58136 -0.56579 -0.54136 -0.50813 Beta occ. eigenvalues -- -0.50281 -0.49495 -0.48884 -0.48091 -0.47137 Beta occ. eigenvalues -- -0.45636 -0.43659 -0.41810 -0.39310 -0.36264 Beta occ. eigenvalues -- -0.35024 Beta virt. eigenvalues -- -0.03431 0.02801 0.03331 0.03769 0.04580 Beta virt. eigenvalues -- 0.05149 0.05475 0.05844 0.06131 0.07831 Beta virt. eigenvalues -- 0.08000 0.08049 0.09644 0.10177 0.10551 Beta virt. eigenvalues -- 0.10925 0.11500 0.11981 0.12647 0.13155 Beta virt. eigenvalues -- 0.13298 0.13721 0.13897 0.14055 0.14423 Beta virt. eigenvalues -- 0.15129 0.15488 0.15843 0.16191 0.16760 Beta virt. eigenvalues -- 0.18278 0.18493 0.19308 0.19595 0.19850 Beta virt. eigenvalues -- 0.20726 0.21239 0.21418 0.21972 0.22383 Beta virt. eigenvalues -- 0.23027 0.23400 0.24113 0.24925 0.25024 Beta virt. eigenvalues -- 0.25267 0.26073 0.26560 0.27399 0.27596 Beta virt. eigenvalues -- 0.27816 0.28337 0.28652 0.29197 0.29918 Beta virt. eigenvalues -- 0.30376 0.30878 0.31423 0.32260 0.32455 Beta virt. eigenvalues -- 0.32651 0.33814 0.34633 0.34829 0.35495 Beta virt. eigenvalues -- 0.35745 0.36053 0.36990 0.37017 0.37207 Beta virt. eigenvalues -- 0.38029 0.38485 0.38717 0.39343 0.39841 Beta virt. eigenvalues -- 0.40239 0.40745 0.40789 0.41139 0.41929 Beta virt. eigenvalues -- 0.42384 0.43380 0.43738 0.43790 0.44693 Beta virt. eigenvalues -- 0.44893 0.45197 0.45753 0.46250 0.46500 Beta virt. eigenvalues -- 0.47394 0.47958 0.48584 0.48824 0.49444 Beta virt. eigenvalues -- 0.50115 0.50654 0.50824 0.51735 0.51840 Beta virt. eigenvalues -- 0.52540 0.53047 0.53564 0.53964 0.54839 Beta virt. eigenvalues -- 0.55742 0.56076 0.56575 0.56865 0.57273 Beta virt. eigenvalues -- 0.58378 0.59302 0.59861 0.60164 0.60541 Beta virt. eigenvalues -- 0.61279 0.61887 0.62355 0.62918 0.63935 Beta virt. eigenvalues -- 0.65019 0.65653 0.66604 0.67505 0.68467 Beta virt. eigenvalues -- 0.69316 0.70519 0.71544 0.71943 0.72453 Beta virt. eigenvalues -- 0.73255 0.73852 0.74594 0.75165 0.76198 Beta virt. eigenvalues -- 0.76339 0.77627 0.78575 0.79525 0.79624 Beta virt. eigenvalues -- 0.80003 0.80353 0.80924 0.81648 0.82362 Beta virt. eigenvalues -- 0.82609 0.83977 0.84046 0.84988 0.85038 Beta virt. eigenvalues -- 0.86131 0.86289 0.86839 0.88067 0.88278 Beta virt. eigenvalues -- 0.88941 0.89038 0.90027 0.91061 0.91449 Beta virt. eigenvalues -- 0.91780 0.93176 0.93494 0.93871 0.94862 Beta virt. eigenvalues -- 0.95171 0.95903 0.96164 0.96676 0.97313 Beta virt. eigenvalues -- 0.97600 0.98340 0.98571 1.00218 1.00614 Beta virt. eigenvalues -- 1.01299 1.01835 1.02542 1.02927 1.03152 Beta virt. eigenvalues -- 1.04376 1.04747 1.06214 1.06539 1.06617 Beta virt. eigenvalues -- 1.07526 1.07914 1.09112 1.09480 1.10370 Beta virt. eigenvalues -- 1.11278 1.11499 1.12762 1.13110 1.14683 Beta virt. eigenvalues -- 1.15114 1.15808 1.16213 1.17121 1.17542 Beta virt. eigenvalues -- 1.18308 1.18615 1.19192 1.20060 1.20716 Beta virt. eigenvalues -- 1.21036 1.22028 1.23143 1.24466 1.25025 Beta virt. eigenvalues -- 1.25576 1.26392 1.27547 1.28432 1.29786 Beta virt. eigenvalues -- 1.30310 1.30796 1.31456 1.32948 1.33422 Beta virt. eigenvalues -- 1.34256 1.35248 1.35855 1.36417 1.37661 Beta virt. eigenvalues -- 1.38638 1.39381 1.39571 1.41016 1.41515 Beta virt. eigenvalues -- 1.42385 1.43785 1.44816 1.45283 1.46218 Beta virt. eigenvalues -- 1.46990 1.47507 1.47962 1.49570 1.49749 Beta virt. eigenvalues -- 1.50391 1.50967 1.51952 1.52008 1.53212 Beta virt. eigenvalues -- 1.54110 1.54454 1.55606 1.56101 1.57182 Beta virt. eigenvalues -- 1.57389 1.58528 1.58984 1.59181 1.60647 Beta virt. eigenvalues -- 1.60931 1.61822 1.62331 1.63066 1.63424 Beta virt. eigenvalues -- 1.64288 1.65910 1.66454 1.66473 1.67985 Beta virt. eigenvalues -- 1.68192 1.69167 1.69803 1.71669 1.71899 Beta virt. eigenvalues -- 1.72361 1.73855 1.74662 1.75005 1.76368 Beta virt. eigenvalues -- 1.76939 1.77642 1.78454 1.79278 1.80662 Beta virt. eigenvalues -- 1.81568 1.82210 1.82957 1.84070 1.84865 Beta virt. eigenvalues -- 1.85395 1.86251 1.86994 1.87645 1.88912 Beta virt. eigenvalues -- 1.89620 1.91941 1.92547 1.93378 1.93411 Beta virt. eigenvalues -- 1.94903 1.96224 1.96866 1.98056 1.99555 Beta virt. eigenvalues -- 1.99903 2.00969 2.01894 2.03218 2.04048 Beta virt. eigenvalues -- 2.06047 2.07100 2.08203 2.09102 2.10365 Beta virt. eigenvalues -- 2.10806 2.11228 2.12213 2.12901 2.14196 Beta virt. eigenvalues -- 2.15229 2.15715 2.17179 2.17925 2.19252 Beta virt. eigenvalues -- 2.20139 2.21491 2.22049 2.24027 2.25380 Beta virt. eigenvalues -- 2.26120 2.27076 2.27755 2.28726 2.28881 Beta virt. eigenvalues -- 2.29375 2.31117 2.31503 2.33768 2.35236 Beta virt. eigenvalues -- 2.35882 2.36679 2.38953 2.40151 2.42065 Beta virt. eigenvalues -- 2.42646 2.43284 2.45825 2.46336 2.47895 Beta virt. eigenvalues -- 2.49518 2.51235 2.51985 2.52765 2.54632 Beta virt. eigenvalues -- 2.55371 2.57427 2.59552 2.61253 2.63194 Beta virt. eigenvalues -- 2.64359 2.65853 2.67113 2.67467 2.71198 Beta virt. eigenvalues -- 2.72546 2.72892 2.73906 2.75377 2.77343 Beta virt. eigenvalues -- 2.79114 2.80288 2.83830 2.85210 2.87406 Beta virt. eigenvalues -- 2.88138 2.91366 2.93312 2.96707 2.98331 Beta virt. eigenvalues -- 3.00273 3.01104 3.03184 3.04547 3.06750 Beta virt. eigenvalues -- 3.08976 3.11402 3.13370 3.16010 3.18277 Beta virt. eigenvalues -- 3.19906 3.22425 3.23353 3.24607 3.27031 Beta virt. eigenvalues -- 3.28002 3.30193 3.30573 3.32136 3.32709 Beta virt. eigenvalues -- 3.34003 3.36034 3.39279 3.40490 3.41137 Beta virt. eigenvalues -- 3.43661 3.45720 3.47206 3.47483 3.48442 Beta virt. eigenvalues -- 3.49993 3.50609 3.51502 3.52365 3.54233 Beta virt. eigenvalues -- 3.55530 3.56204 3.56930 3.58104 3.61059 Beta virt. eigenvalues -- 3.61757 3.62810 3.63666 3.64714 3.67288 Beta virt. eigenvalues -- 3.68569 3.68903 3.70309 3.71119 3.73048 Beta virt. eigenvalues -- 3.73491 3.74692 3.75479 3.77590 3.78489 Beta virt. eigenvalues -- 3.80560 3.81894 3.82909 3.84897 3.86162 Beta virt. eigenvalues -- 3.86437 3.87808 3.88631 3.91305 3.94039 Beta virt. eigenvalues -- 3.94933 3.95808 3.97210 3.98838 4.01501 Beta virt. eigenvalues -- 4.01888 4.03166 4.04006 4.06074 4.06783 Beta virt. eigenvalues -- 4.08246 4.09200 4.09249 4.10544 4.11606 Beta virt. eigenvalues -- 4.12599 4.13668 4.14991 4.16010 4.17126 Beta virt. eigenvalues -- 4.17500 4.19316 4.23245 4.23969 4.24512 Beta virt. eigenvalues -- 4.26684 4.29772 4.31300 4.32263 4.33573 Beta virt. eigenvalues -- 4.34366 4.36008 4.36540 4.38350 4.39802 Beta virt. eigenvalues -- 4.41685 4.43480 4.45642 4.46419 4.48324 Beta virt. eigenvalues -- 4.52162 4.52341 4.53934 4.54634 4.56478 Beta virt. eigenvalues -- 4.59682 4.60284 4.61471 4.61772 4.63032 Beta virt. eigenvalues -- 4.64530 4.65306 4.67507 4.68997 4.70769 Beta virt. eigenvalues -- 4.72026 4.73311 4.75646 4.77098 4.78420 Beta virt. eigenvalues -- 4.79218 4.79985 4.82326 4.85285 4.86205 Beta virt. eigenvalues -- 4.88165 4.91006 4.93209 4.93798 4.95662 Beta virt. eigenvalues -- 4.97937 4.99051 5.00018 5.01705 5.03888 Beta virt. eigenvalues -- 5.04891 5.06421 5.10033 5.10213 5.10780 Beta virt. eigenvalues -- 5.13154 5.13560 5.16249 5.18015 5.19084 Beta virt. eigenvalues -- 5.19482 5.20401 5.21540 5.23202 5.24246 Beta virt. eigenvalues -- 5.27248 5.29205 5.29550 5.32107 5.33781 Beta virt. eigenvalues -- 5.35183 5.37060 5.40753 5.41620 5.45543 Beta virt. eigenvalues -- 5.47853 5.52457 5.53346 5.54756 5.58412 Beta virt. eigenvalues -- 5.60235 5.63520 5.65251 5.70974 5.72853 Beta virt. eigenvalues -- 5.76232 5.77251 5.80506 5.83243 5.86485 Beta virt. eigenvalues -- 5.89026 5.90427 5.91976 5.95520 5.96341 Beta virt. eigenvalues -- 5.99421 6.00552 6.03381 6.06297 6.07101 Beta virt. eigenvalues -- 6.12522 6.14870 6.21609 6.25099 6.28893 Beta virt. eigenvalues -- 6.29678 6.32238 6.33481 6.36702 6.42457 Beta virt. eigenvalues -- 6.45078 6.46883 6.49024 6.50813 6.53885 Beta virt. eigenvalues -- 6.55176 6.56931 6.58392 6.61627 6.64608 Beta virt. eigenvalues -- 6.68109 6.68992 6.70356 6.72153 6.74766 Beta virt. eigenvalues -- 6.79539 6.82529 6.83839 6.85271 6.90471 Beta virt. eigenvalues -- 6.92041 6.93752 6.95635 6.99373 7.02067 Beta virt. eigenvalues -- 7.03963 7.04316 7.08858 7.13018 7.19846 Beta virt. eigenvalues -- 7.20374 7.22886 7.25959 7.27706 7.32628 Beta virt. eigenvalues -- 7.35295 7.39141 7.47532 7.49683 7.62579 Beta virt. eigenvalues -- 7.73378 7.81066 7.82207 7.97752 8.22473 Beta virt. eigenvalues -- 8.31784 8.37516 13.50116 15.03891 15.28675 Beta virt. eigenvalues -- 15.62791 17.47445 17.62310 18.06288 18.43070 Beta virt. eigenvalues -- 19.01445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362035 0.440353 0.003338 -0.002078 -0.013288 -0.010801 2 C 0.440353 6.623860 0.418342 0.477450 -0.540231 -0.181329 3 H 0.003338 0.418342 0.392132 -0.006818 -0.039367 -0.006731 4 H -0.002078 0.477450 -0.006818 0.399252 -0.070771 -0.043296 5 C -0.013288 -0.540231 -0.039367 -0.070771 5.893436 0.310135 6 H -0.010801 -0.181329 -0.006731 -0.043296 0.310135 0.617267 7 C -0.019643 0.036806 -0.000876 -0.002918 -0.230472 -0.012380 8 H -0.004179 -0.043978 0.002581 -0.007692 -0.054235 0.042436 9 H -0.012228 -0.018613 -0.011556 0.006252 -0.021341 -0.015729 10 C -0.000075 -0.069541 -0.001811 -0.006680 0.178247 0.008241 11 H 0.000866 0.004233 -0.000049 0.000051 0.022395 -0.001645 12 C 0.001293 0.019304 0.000016 0.002758 -0.042284 -0.021206 13 H 0.001376 0.016841 0.000383 0.001140 -0.011909 -0.009630 14 H -0.000181 0.000278 -0.000231 0.000311 0.005991 -0.003630 15 H -0.000110 -0.000200 0.000031 0.000053 -0.000395 0.000688 16 O -0.004529 -0.038079 -0.006304 0.003878 -0.013792 -0.007914 17 O 0.003969 0.026237 0.006452 -0.030738 -0.152131 0.041784 18 H -0.001422 -0.009250 0.000320 -0.000586 0.005293 0.020901 19 O 0.002568 0.011034 0.000748 0.000251 -0.008579 -0.008944 20 O 0.002059 0.002677 0.000758 -0.000225 -0.008224 0.007041 7 8 9 10 11 12 1 H -0.019643 -0.004179 -0.012228 -0.000075 0.000866 0.001293 2 C 0.036806 -0.043978 -0.018613 -0.069541 0.004233 0.019304 3 H -0.000876 0.002581 -0.011556 -0.001811 -0.000049 0.000016 4 H -0.002918 -0.007692 0.006252 -0.006680 0.000051 0.002758 5 C -0.230472 -0.054235 -0.021341 0.178247 0.022395 -0.042284 6 H -0.012380 0.042436 -0.015729 0.008241 -0.001645 -0.021206 7 C 6.127839 0.359247 0.408922 -0.159154 -0.111155 0.100138 8 H 0.359247 0.547555 -0.073340 -0.064271 -0.051292 0.016540 9 H 0.408922 -0.073340 0.546797 -0.043245 -0.020496 0.021016 10 C -0.159154 -0.064271 -0.043245 5.818274 0.403230 -0.276659 11 H -0.111155 -0.051292 -0.020496 0.403230 0.639707 -0.158255 12 C 0.100138 0.016540 0.021016 -0.276659 -0.158255 6.140128 13 H -0.066234 -0.002583 0.001296 0.009671 0.003685 0.294249 14 H 0.011751 -0.009089 0.004183 -0.001705 0.000892 0.350988 15 H 0.008114 0.007267 -0.001667 -0.085055 -0.037929 0.534560 16 O 0.050235 -0.017366 0.008269 0.024785 0.002355 -0.036561 17 O -0.013331 -0.009532 -0.002148 0.002014 0.000296 0.003507 18 H 0.000712 -0.000134 -0.000022 0.006785 0.000311 -0.003730 19 O 0.042848 0.009613 -0.013817 -0.014228 -0.146832 0.060167 20 O -0.005474 0.015978 -0.037923 -0.050956 0.023268 -0.003111 13 14 15 16 17 18 1 H 0.001376 -0.000181 -0.000110 -0.004529 0.003969 -0.001422 2 C 0.016841 0.000278 -0.000200 -0.038079 0.026237 -0.009250 3 H 0.000383 -0.000231 0.000031 -0.006304 0.006452 0.000320 4 H 0.001140 0.000311 0.000053 0.003878 -0.030738 -0.000586 5 C -0.011909 0.005991 -0.000395 -0.013792 -0.152131 0.005293 6 H -0.009630 -0.003630 0.000688 -0.007914 0.041784 0.020901 7 C -0.066234 0.011751 0.008114 0.050235 -0.013331 0.000712 8 H -0.002583 -0.009089 0.007267 -0.017366 -0.009532 -0.000134 9 H 0.001296 0.004183 -0.001667 0.008269 -0.002148 -0.000022 10 C 0.009671 -0.001705 -0.085055 0.024785 0.002014 0.006785 11 H 0.003685 0.000892 -0.037929 0.002355 0.000296 0.000311 12 C 0.294249 0.350988 0.534560 -0.036561 0.003507 -0.003730 13 H 0.482243 -0.008631 -0.037846 -0.026283 0.005350 0.000984 14 H -0.008631 0.359039 -0.012917 -0.000212 -0.000660 -0.000385 15 H -0.037846 -0.012917 0.472344 -0.004046 -0.000214 -0.000250 16 O -0.026283 -0.000212 -0.004046 8.743147 -0.190507 0.015186 17 O 0.005350 -0.000660 -0.000214 -0.190507 8.442589 0.192862 18 H 0.000984 -0.000385 -0.000250 0.015186 0.192862 0.594532 19 O 0.018980 -0.002518 0.020274 -0.004219 0.001094 0.000317 20 O -0.004287 -0.000065 -0.001861 -0.000921 -0.000238 -0.000108 19 20 1 H 0.002568 0.002059 2 C 0.011034 0.002677 3 H 0.000748 0.000758 4 H 0.000251 -0.000225 5 C -0.008579 -0.008224 6 H -0.008944 0.007041 7 C 0.042848 -0.005474 8 H 0.009613 0.015978 9 H -0.013817 -0.037923 10 C -0.014228 -0.050956 11 H -0.146832 0.023268 12 C 0.060167 -0.003111 13 H 0.018980 -0.004287 14 H -0.002518 -0.000065 15 H 0.020274 -0.001861 16 O -0.004219 -0.000921 17 O 0.001094 -0.000238 18 H 0.000317 -0.000108 19 O 8.584059 -0.308793 20 O -0.308793 8.759774 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000474 0.000190 -0.001599 0.001266 -0.000072 -0.000859 2 C 0.000190 0.006647 -0.002364 0.001150 -0.000653 -0.001391 3 H -0.001599 -0.002364 0.002752 -0.001272 0.000635 0.002064 4 H 0.001266 0.001150 -0.001272 0.000608 0.000599 -0.001678 5 C -0.000072 -0.000653 0.000635 0.000599 0.009877 -0.012868 6 H -0.000859 -0.001391 0.002064 -0.001678 -0.012868 0.015042 7 C -0.000086 -0.001617 -0.000437 -0.000656 0.006272 0.001223 8 H -0.001246 -0.003985 0.003036 -0.000777 -0.014588 0.010914 9 H 0.001582 0.001330 -0.001985 0.000324 0.008146 -0.006405 10 C -0.000004 0.000356 0.000221 0.000122 -0.003510 -0.000059 11 H 0.000031 0.000445 -0.000020 0.000041 0.000667 -0.001176 12 C 0.000147 0.000049 -0.000245 0.000086 -0.000463 -0.000488 13 H -0.000071 -0.000355 0.000026 -0.000063 0.000651 0.000560 14 H 0.000009 -0.000152 -0.000032 -0.000018 0.001745 -0.001080 15 H 0.000022 0.000155 0.000000 0.000014 0.000098 0.000664 16 O 0.000293 0.000882 -0.000274 0.000120 0.001429 -0.002687 17 O 0.000010 -0.000278 -0.000182 0.000207 0.000532 -0.000973 18 H 0.000014 0.000148 -0.000007 0.000045 0.000007 -0.000164 19 O 0.000120 0.001302 -0.000397 0.000202 0.011075 -0.008435 20 O -0.000404 -0.001391 0.000262 -0.000202 -0.004222 0.005952 7 8 9 10 11 12 1 H -0.000086 -0.001246 0.001582 -0.000004 0.000031 0.000147 2 C -0.001617 -0.003985 0.001330 0.000356 0.000445 0.000049 3 H -0.000437 0.003036 -0.001985 0.000221 -0.000020 -0.000245 4 H -0.000656 -0.000777 0.000324 0.000122 0.000041 0.000086 5 C 0.006272 -0.014588 0.008146 -0.003510 0.000667 -0.000463 6 H 0.001223 0.010914 -0.006405 -0.000059 -0.001176 -0.000488 7 C 0.019961 -0.014748 -0.002621 0.009800 -0.004808 0.005863 8 H -0.014748 0.072558 -0.028436 -0.011249 -0.008881 0.001075 9 H -0.002621 -0.028436 0.011831 0.006982 0.003410 -0.001581 10 C 0.009800 -0.011249 0.006982 -0.003573 0.010538 -0.014820 11 H -0.004808 -0.008881 0.003410 0.010538 0.027864 -0.008484 12 C 0.005863 0.001075 -0.001581 -0.014820 -0.008484 0.014002 13 H 0.000924 -0.000750 -0.000256 0.004267 0.001248 -0.002883 14 H -0.002632 -0.004360 0.000791 0.007929 0.002242 -0.005823 15 H 0.000519 0.002637 -0.000673 -0.017211 -0.005047 0.010049 16 O 0.001092 -0.002285 0.001066 -0.000756 0.000081 0.000039 17 O -0.000055 -0.000807 0.000273 0.000160 0.000039 0.000134 18 H 0.000107 -0.000144 0.000039 -0.000135 0.000013 0.000013 19 O -0.001651 -0.005992 0.005488 -0.014273 -0.017214 0.010668 20 O 0.000035 0.004590 -0.004121 0.009725 0.003029 -0.003951 13 14 15 16 17 18 1 H -0.000071 0.000009 0.000022 0.000293 0.000010 0.000014 2 C -0.000355 -0.000152 0.000155 0.000882 -0.000278 0.000148 3 H 0.000026 -0.000032 0.000000 -0.000274 -0.000182 -0.000007 4 H -0.000063 -0.000018 0.000014 0.000120 0.000207 0.000045 5 C 0.000651 0.001745 0.000098 0.001429 0.000532 0.000007 6 H 0.000560 -0.001080 0.000664 -0.002687 -0.000973 -0.000164 7 C 0.000924 -0.002632 0.000519 0.001092 -0.000055 0.000107 8 H -0.000750 -0.004360 0.002637 -0.002285 -0.000807 -0.000144 9 H -0.000256 0.000791 -0.000673 0.001066 0.000273 0.000039 10 C 0.004267 0.007929 -0.017211 -0.000756 0.000160 -0.000135 11 H 0.001248 0.002242 -0.005047 0.000081 0.000039 0.000013 12 C -0.002883 -0.005823 0.010049 0.000039 0.000134 0.000013 13 H -0.003759 0.003005 -0.001812 0.000238 -0.000090 0.000026 14 H 0.003005 0.003360 -0.005623 0.000302 0.000224 0.000074 15 H -0.001812 -0.005623 0.011740 -0.000144 -0.000096 -0.000040 16 O 0.000238 0.000302 -0.000144 0.000165 0.000382 -0.000008 17 O -0.000090 0.000224 -0.000096 0.000382 0.000398 -0.000055 18 H 0.000026 0.000074 -0.000040 -0.000008 -0.000055 0.000046 19 O -0.001920 -0.000561 0.007195 0.001060 0.000099 0.000067 20 O -0.000226 0.000117 -0.000524 -0.000395 -0.000074 -0.000018 19 20 1 H 0.000120 -0.000404 2 C 0.001302 -0.001391 3 H -0.000397 0.000262 4 H 0.000202 -0.000202 5 C 0.011075 -0.004222 6 H -0.008435 0.005952 7 C -0.001651 0.000035 8 H -0.005992 0.004590 9 H 0.005488 -0.004121 10 C -0.014273 0.009725 11 H -0.017214 0.003029 12 C 0.010668 -0.003951 13 H -0.001920 -0.000226 14 H -0.000561 0.000117 15 H 0.007195 -0.000524 16 O 0.001060 -0.000395 17 O 0.000099 -0.000074 18 H 0.000067 -0.000018 19 O 0.467724 -0.168552 20 O -0.168552 0.869457 Mulliken charges and spin densities: 1 2 1 H 0.250677 -0.000184 2 C -1.176195 0.000468 3 H 0.248643 0.000183 4 H 0.280407 0.000119 5 C 0.791524 0.005356 6 H 0.274744 -0.001843 7 C -0.524975 0.016484 8 H 0.336472 -0.003438 9 H 0.275391 -0.004817 10 C 0.322132 -0.015491 11 H 0.426364 0.004016 12 C -1.002858 0.003388 13 H 0.331208 -0.001238 14 H 0.306792 -0.000484 15 H 0.139159 0.001921 16 O -0.497123 0.000599 17 O -0.326655 -0.000153 18 H 0.177682 0.000027 19 O -0.244023 0.286005 20 O -0.389369 0.709083 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.396468 0.000586 5 C 1.066268 0.003512 7 C 0.086889 0.008229 10 C 0.748496 -0.011475 12 C -0.225699 0.003587 16 O -0.497123 0.000599 17 O -0.148972 -0.000126 19 O -0.244023 0.286005 20 O -0.389369 0.709083 APT charges: 1 1 H 0.003994 2 C -0.014720 3 H -0.004580 4 H 0.011084 5 C 0.447793 6 H -0.045121 7 C -0.018456 8 H 0.014127 9 H 0.007750 10 C 0.441681 11 H -0.044756 12 C 0.002014 13 H 0.003852 14 H 0.019326 15 H -0.001881 16 O -0.324274 17 O -0.299320 18 H 0.238821 19 O -0.323389 20 O -0.113945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.004222 5 C 0.402672 7 C 0.003421 10 C 0.396924 12 C 0.023312 16 O -0.324274 17 O -0.060499 19 O -0.323389 20 O -0.113945 Electronic spatial extent (au): = 1447.9300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3206 Y= 1.5580 Z= 0.6310 Tot= 1.7112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9063 YY= -51.3632 ZZ= -52.9818 XY= -4.0644 XZ= -5.9594 YZ= -2.9112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4892 YY= 5.0539 ZZ= 3.4353 XY= -4.0644 XZ= -5.9594 YZ= -2.9112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9138 YYY= 9.3808 ZZZ= -4.5594 XYY= 7.8296 XXY= 12.4525 XXZ= 1.6984 XZZ= 5.1025 YZZ= 5.1271 YYZ= -5.7725 XYZ= -4.9992 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.8243 YYYY= -497.4888 ZZZZ= -175.7045 XXXY= -9.9005 XXXZ= -26.4006 YYYX= 30.9701 YYYZ= -6.9799 ZZZX= -5.5562 ZZZY= -4.7426 XXYY= -258.8913 XXZZ= -208.6660 YYZZ= -109.3424 XXYZ= -18.5249 YYXZ= -12.8093 ZZXY= 13.3340 N-N= 4.999671880797D+02 E-N=-2.166849478445D+03 KE= 4.950208269684D+02 Exact polarizability: 89.529 4.180 86.805 -2.133 -0.932 72.826 Approx polarizability: 87.653 7.054 89.762 -2.652 -1.173 84.763 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00674 -0.00240 -0.00225 2 C(13) 0.00002 0.02730 0.00974 0.00911 3 H(1) 0.00008 0.34212 0.12208 0.11412 4 H(1) 0.00006 0.24935 0.08897 0.08317 5 C(13) 0.00000 0.00479 0.00171 0.00160 6 H(1) -0.00002 -0.08208 -0.02929 -0.02738 7 C(13) 0.00424 4.76269 1.69944 1.58866 8 H(1) -0.00033 -1.46569 -0.52299 -0.48890 9 H(1) -0.00031 -1.39868 -0.49908 -0.46655 10 C(13) -0.01009 -11.34201 -4.04711 -3.78329 11 H(1) 0.00329 14.69604 5.24391 4.90207 12 C(13) -0.00012 -0.12967 -0.04627 -0.04325 13 H(1) -0.00015 -0.67062 -0.23930 -0.22370 14 H(1) -0.00037 -1.64925 -0.58850 -0.55013 15 H(1) -0.00007 -0.29074 -0.10374 -0.09698 16 O(17) 0.00001 -0.00349 -0.00124 -0.00116 17 O(17) -0.00007 0.04491 0.01602 0.01498 18 H(1) 0.00000 0.01066 0.00380 0.00355 19 O(17) 0.04019 -24.36033 -8.69237 -8.12573 20 O(17) 0.03984 -24.15291 -8.61836 -8.05654 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003000 -0.000784 -0.002217 2 Atom 0.002916 -0.001406 -0.001510 3 Atom 0.001771 -0.001005 -0.000766 4 Atom 0.002035 -0.000928 -0.001107 5 Atom 0.006345 -0.003657 -0.002689 6 Atom 0.009870 -0.004947 -0.004923 7 Atom 0.002376 0.003338 -0.005713 8 Atom 0.000314 -0.002601 0.002287 9 Atom 0.004096 -0.005888 0.001792 10 Atom -0.003691 -0.000463 0.004154 11 Atom -0.010103 -0.001700 0.011803 12 Atom -0.000476 0.004580 -0.004104 13 Atom 0.000500 0.003899 -0.004399 14 Atom -0.000791 0.001788 -0.000997 15 Atom -0.004239 0.008211 -0.003972 16 Atom 0.003346 -0.002159 -0.001187 17 Atom 0.001781 -0.000647 -0.001133 18 Atom 0.001391 -0.000464 -0.000926 19 Atom 0.886612 -0.214449 -0.672163 20 Atom 1.656254 -0.372119 -1.284135 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002565 0.000568 -0.000262 2 Atom -0.001292 0.000754 -0.000023 3 Atom -0.000831 0.001210 -0.000349 4 Atom -0.000603 0.000029 -0.000011 5 Atom 0.000288 0.002223 -0.000021 6 Atom 0.000603 -0.002208 -0.000223 7 Atom -0.011636 0.014620 -0.008061 8 Atom 0.000836 0.004847 0.001403 9 Atom -0.001882 0.011838 -0.003404 10 Atom 0.007451 0.011399 0.007868 11 Atom 0.002629 0.003457 0.011474 12 Atom 0.006646 0.001641 0.003699 13 Atom 0.006059 0.000046 0.000164 14 Atom 0.002523 0.001391 0.002506 15 Atom 0.001644 0.000366 0.002660 16 Atom 0.001657 0.001997 0.000309 17 Atom 0.000692 0.000256 0.000030 18 Atom 0.001087 -0.000300 -0.000143 19 Atom -1.036976 -0.429087 0.302294 20 Atom -1.918522 -0.793023 0.481111 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.216 -0.434 -0.406 -0.1335 -0.0558 0.9895 1 H(1) Bbb -0.0021 -1.108 -0.395 -0.370 0.4384 0.8921 0.1095 Bcc 0.0044 2.324 0.829 0.775 0.8888 -0.4484 0.0946 Baa -0.0019 -0.252 -0.090 -0.084 0.2966 0.7780 -0.5539 2 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 0.0276 0.5728 0.8193 Bcc 0.0034 0.454 0.162 0.151 0.9546 -0.2583 0.1484 Baa -0.0013 -0.672 -0.240 -0.224 -0.1891 0.5216 0.8320 3 H(1) Bbb -0.0012 -0.655 -0.234 -0.219 0.3960 0.8158 -0.4215 Bcc 0.0025 1.328 0.474 0.443 0.8986 -0.2498 0.3608 Baa -0.0011 -0.591 -0.211 -0.197 0.0056 0.0781 0.9969 4 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.1922 0.9783 -0.0777 Bcc 0.0022 1.149 0.410 0.383 0.9813 -0.1920 0.0095 Baa -0.0037 -0.494 -0.176 -0.165 -0.0655 0.9836 0.1678 5 C(13) Bbb -0.0032 -0.428 -0.153 -0.143 -0.2183 -0.1782 0.9595 Bcc 0.0069 0.922 0.329 0.307 0.9737 0.0262 0.2264 Baa -0.0053 -2.828 -1.009 -0.943 0.1186 0.3782 0.9181 6 H(1) Bbb -0.0049 -2.624 -0.936 -0.875 -0.0928 0.9248 -0.3690 Bcc 0.0102 5.452 1.946 1.819 0.9886 0.0414 -0.1448 Baa -0.0169 -2.263 -0.808 -0.755 -0.6219 -0.0463 0.7817 7 C(13) Bbb -0.0066 -0.883 -0.315 -0.295 0.4272 0.8166 0.3882 Bcc 0.0234 3.147 1.123 1.050 0.6563 -0.5754 0.4881 Baa -0.0037 -1.982 -0.707 -0.661 0.7167 0.2714 -0.6424 8 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 -0.3196 0.9466 0.0434 Bcc 0.0065 3.485 1.244 1.163 0.6198 0.1742 0.7652 Baa -0.0095 -5.054 -1.803 -1.686 -0.5767 0.3828 0.7217 9 H(1) Bbb -0.0060 -3.203 -1.143 -1.068 0.3789 0.9080 -0.1789 Bcc 0.0155 8.257 2.946 2.754 0.7238 -0.1703 0.6686 Baa -0.0121 -1.630 -0.582 -0.544 0.8459 -0.2090 -0.4907 10 C(13) Bbb -0.0063 -0.841 -0.300 -0.281 -0.0984 0.8430 -0.5288 Bcc 0.0184 2.471 0.882 0.824 0.5242 0.4956 0.6925 Baa -0.0109 -5.795 -2.068 -1.933 0.9671 -0.2535 -0.0192 11 H(1) Bbb -0.0081 -4.343 -1.550 -1.449 0.2079 0.8319 -0.5146 Bcc 0.0190 10.138 3.618 3.382 0.1464 0.4937 0.8572 Baa -0.0059 -0.786 -0.281 -0.262 0.4448 -0.5372 0.7166 12 C(13) Bbb -0.0044 -0.592 -0.211 -0.197 0.7174 -0.2653 -0.6442 Bcc 0.0103 1.378 0.492 0.460 0.5362 0.8006 0.2673 Baa -0.0044 -2.355 -0.840 -0.785 0.1468 -0.1264 0.9811 13 H(1) Bbb -0.0041 -2.177 -0.777 -0.726 0.7833 -0.5908 -0.1933 Bcc 0.0085 4.532 1.617 1.512 0.6040 0.7969 0.0123 Baa -0.0025 -1.332 -0.475 -0.444 0.2874 -0.6041 0.7433 14 H(1) Bbb -0.0023 -1.207 -0.431 -0.402 0.8397 -0.2143 -0.4989 Bcc 0.0048 2.538 0.906 0.847 0.4607 0.7676 0.4457 Baa -0.0045 -2.419 -0.863 -0.807 -0.2673 -0.1637 0.9496 15 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.9553 -0.1743 0.2388 Bcc 0.0090 4.792 1.710 1.598 0.1264 0.9710 0.2030 Baa -0.0027 0.194 0.069 0.065 -0.3352 0.9054 0.2605 16 O(17) Bbb -0.0018 0.132 0.047 0.044 -0.2379 -0.3489 0.9065 Bcc 0.0045 -0.327 -0.117 -0.109 0.9116 0.2418 0.3324 Baa -0.0012 0.084 0.030 0.028 -0.1066 0.0864 0.9906 17 O(17) Bbb -0.0008 0.060 0.021 0.020 -0.2448 0.9633 -0.1103 Bcc 0.0020 -0.144 -0.051 -0.048 0.9637 0.2543 0.0815 Baa -0.0010 -0.517 -0.185 -0.173 -0.2417 0.7078 0.6638 18 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.3580 -0.5707 0.7390 Bcc 0.0019 1.030 0.368 0.344 0.9019 0.4163 -0.1155 Baa -0.8584 62.113 22.163 20.719 0.3620 0.8042 -0.4713 19 O(17) Bbb -0.7709 55.778 19.903 18.606 0.4166 0.3127 0.8536 Bcc 1.6292 -117.891 -42.067 -39.324 0.8339 -0.5054 -0.2219 Baa -1.5282 110.580 39.458 36.885 0.5037 0.8617 -0.0618 20 O(17) Bbb -1.4842 107.396 38.321 35.823 0.2130 -0.0545 0.9755 Bcc 3.0124 -217.975 -77.779 -72.709 0.8372 -0.5046 -0.2110 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0156 -0.0011 -0.0008 -0.0007 6.4110 8.6421 Low frequencies --- 42.8285 71.6519 102.2668 Diagonal vibrational polarizability: 45.5406298 58.6037150 36.4188761 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 -- 42.7878 71.6491 102.2663 Red. masses -- 4.5573 4.9939 4.7747 Frc consts -- 0.0049 0.0151 0.0294 IR Inten -- 2.5447 3.7348 4.5146 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.08 0.34 0.36 -0.08 0.19 0.08 0.05 0.10 2 6 0.03 0.00 0.21 0.22 0.02 0.17 0.06 0.09 0.01 3 1 0.06 0.15 0.22 0.17 0.15 0.20 0.07 0.20 0.03 4 1 0.02 -0.04 0.18 0.27 0.09 0.23 0.05 0.06 0.01 5 6 -0.03 -0.06 0.05 0.08 -0.08 0.00 0.02 0.05 -0.09 6 1 -0.06 -0.22 0.04 0.14 -0.20 -0.02 0.01 -0.04 -0.10 7 6 -0.01 -0.01 0.06 0.02 -0.14 -0.08 0.02 0.03 -0.07 8 1 0.00 0.01 0.05 -0.04 -0.25 -0.02 0.05 0.03 -0.08 9 1 -0.02 0.00 0.08 -0.01 -0.14 -0.20 0.08 0.01 -0.07 10 6 -0.01 -0.01 0.06 0.05 -0.07 -0.04 -0.06 -0.03 0.02 11 1 -0.06 -0.11 0.01 0.06 -0.08 -0.03 -0.02 -0.15 0.05 12 6 -0.05 0.04 0.22 0.09 -0.07 0.01 -0.18 0.02 0.11 13 1 -0.03 0.15 0.25 0.00 -0.05 -0.05 -0.15 0.14 0.14 14 1 -0.09 -0.04 0.28 0.19 -0.14 -0.01 -0.25 0.00 0.16 15 1 -0.06 0.03 0.26 0.09 -0.03 0.13 -0.23 -0.05 0.13 16 8 -0.07 0.02 -0.13 -0.05 0.03 -0.04 -0.03 0.11 -0.16 17 8 -0.11 -0.07 -0.18 -0.05 0.10 -0.02 0.29 -0.20 0.14 18 1 -0.18 -0.19 -0.31 -0.14 0.02 -0.08 0.46 -0.36 -0.20 19 8 0.09 0.09 -0.03 0.01 -0.01 -0.04 -0.08 -0.01 0.02 20 8 0.16 0.02 -0.20 -0.33 0.19 0.02 -0.08 -0.01 0.01 4 5 6 A A A Frequencies -- 133.8087 200.5079 218.0625 Red. masses -- 4.5565 2.1736 1.1593 Frc consts -- 0.0481 0.0515 0.0325 IR Inten -- 1.5971 26.8788 62.8895 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.06 -0.07 -0.06 -0.01 0.11 0.05 0.02 -0.30 2 6 -0.08 -0.01 -0.07 0.00 0.03 -0.10 -0.03 -0.04 0.01 3 1 -0.01 -0.09 -0.10 0.26 0.11 -0.16 -0.32 -0.22 0.07 4 1 -0.13 -0.05 -0.14 -0.15 0.01 -0.32 0.15 0.06 0.27 5 6 0.01 0.06 0.06 -0.07 -0.01 0.00 0.03 0.00 0.00 6 1 -0.05 0.13 0.09 -0.17 -0.03 0.02 0.05 0.01 -0.01 7 6 0.06 0.11 0.13 -0.01 -0.01 0.07 0.01 0.01 -0.02 8 1 0.07 0.28 0.07 0.03 0.02 0.05 0.01 0.00 -0.02 9 1 0.14 0.09 0.29 -0.03 0.00 0.11 0.01 0.01 -0.03 10 6 -0.02 -0.05 -0.01 0.03 0.01 0.02 0.00 0.00 -0.01 11 1 -0.13 -0.17 -0.13 -0.02 0.05 -0.03 0.01 -0.01 0.00 12 6 -0.15 0.00 0.07 0.08 -0.01 -0.03 -0.03 0.01 0.01 13 1 0.04 0.10 0.23 -0.02 -0.06 -0.11 0.02 0.04 0.05 14 1 -0.42 0.07 0.19 0.21 -0.03 -0.10 -0.09 0.03 0.04 15 1 -0.18 -0.13 -0.13 0.09 0.04 0.06 -0.04 -0.01 -0.04 16 8 0.12 -0.01 0.04 -0.14 0.05 -0.04 0.05 -0.01 0.01 17 8 0.00 -0.02 -0.09 -0.01 0.00 0.12 0.02 0.05 0.01 18 1 0.01 0.06 0.03 -0.29 -0.49 -0.46 -0.40 -0.45 -0.50 19 8 0.26 -0.16 -0.10 0.12 -0.04 -0.01 -0.02 0.00 0.00 20 8 -0.19 0.10 -0.01 0.01 0.03 0.02 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 246.3411 259.1054 285.2616 Red. masses -- 1.3893 3.1892 1.6790 Frc consts -- 0.0497 0.1261 0.0805 IR Inten -- 13.0846 0.6675 0.2725 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.08 0.48 0.01 0.14 -0.09 0.28 0.01 -0.21 2 6 0.02 -0.03 0.00 0.01 0.12 -0.03 0.13 0.06 -0.07 3 1 0.44 0.23 -0.08 0.04 0.02 -0.05 0.12 -0.03 -0.08 4 1 -0.22 -0.25 -0.37 -0.01 0.19 -0.05 0.15 0.30 -0.03 5 6 0.04 -0.02 0.01 0.01 0.12 0.11 -0.01 -0.01 0.05 6 1 0.06 0.00 0.01 -0.03 0.19 0.13 -0.04 0.01 0.06 7 6 0.01 0.01 -0.02 -0.02 0.01 0.10 -0.02 -0.03 0.04 8 1 -0.01 0.02 -0.01 -0.10 0.05 0.11 -0.05 -0.08 0.06 9 1 0.01 0.01 -0.01 0.09 -0.03 0.08 -0.06 -0.03 -0.02 10 6 -0.01 0.00 -0.01 -0.07 -0.06 0.06 0.01 0.02 0.01 11 1 0.02 -0.01 0.02 -0.06 -0.01 0.06 0.00 0.06 0.01 12 6 -0.05 0.01 -0.01 0.08 -0.12 -0.03 -0.01 0.01 -0.05 13 1 0.06 0.03 0.07 -0.17 -0.29 -0.24 0.31 0.00 0.21 14 1 -0.19 0.07 0.04 0.46 -0.22 -0.20 -0.43 0.21 0.10 15 1 -0.05 -0.05 -0.14 0.15 0.07 0.23 -0.01 -0.15 -0.49 16 8 0.07 -0.04 0.04 0.12 0.07 0.07 -0.02 -0.01 0.04 17 8 0.02 0.05 0.00 0.01 -0.10 -0.08 -0.06 -0.10 -0.01 18 1 -0.23 -0.18 -0.20 -0.07 -0.23 -0.22 -0.02 -0.09 -0.01 19 8 -0.08 0.04 0.01 -0.10 0.01 0.03 -0.02 0.04 0.02 20 8 -0.01 -0.01 -0.03 -0.07 -0.03 -0.16 0.01 0.02 0.00 10 11 12 A A A Frequencies -- 314.7920 330.4886 384.5785 Red. masses -- 2.3001 2.2707 1.9678 Frc consts -- 0.1343 0.1461 0.1715 IR Inten -- 1.0260 4.1481 1.8330 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.08 0.15 0.15 -0.01 -0.01 0.21 -0.08 -0.11 2 6 -0.08 0.08 0.03 0.09 0.04 -0.03 0.09 -0.02 -0.03 3 1 -0.03 0.16 0.03 0.18 0.05 -0.06 0.10 -0.06 -0.04 4 1 -0.10 -0.03 -0.01 0.04 0.13 -0.10 0.10 0.14 -0.02 5 6 -0.02 0.09 -0.01 0.02 0.00 0.04 -0.01 -0.07 0.00 6 1 0.02 0.12 -0.02 0.07 0.06 0.02 -0.05 -0.10 0.01 7 6 -0.08 -0.03 -0.08 -0.06 -0.01 -0.07 0.02 0.13 0.06 8 1 -0.16 -0.15 -0.01 -0.15 -0.13 0.00 0.09 0.55 -0.09 9 1 -0.06 -0.05 -0.23 -0.13 0.01 -0.21 0.11 0.14 0.50 10 6 -0.03 -0.01 -0.08 -0.02 0.05 -0.09 -0.04 0.01 -0.09 11 1 -0.07 0.02 -0.12 -0.04 -0.01 -0.11 -0.05 0.02 -0.09 12 6 0.17 -0.02 0.11 -0.09 0.11 0.03 0.07 0.03 0.07 13 1 0.48 0.05 0.37 -0.40 0.23 -0.21 0.12 0.10 0.12 14 1 -0.11 -0.17 0.35 0.27 -0.09 -0.07 0.08 -0.18 0.17 15 1 0.30 0.09 -0.13 -0.15 0.20 0.50 0.15 0.18 0.14 16 8 0.03 0.05 0.01 0.05 -0.05 0.10 -0.02 -0.06 -0.02 17 8 0.00 -0.02 -0.03 -0.06 -0.09 -0.02 0.00 0.02 0.03 18 1 -0.02 -0.07 -0.09 -0.12 -0.13 -0.03 -0.01 0.04 0.06 19 8 -0.01 -0.06 -0.07 0.03 -0.02 -0.08 -0.10 -0.01 -0.06 20 8 0.01 -0.05 0.09 0.04 0.00 0.11 -0.03 -0.05 0.00 13 14 15 A A A Frequencies -- 470.0804 495.6262 534.1731 Red. masses -- 2.9085 3.5088 4.9152 Frc consts -- 0.3787 0.5078 0.8263 IR Inten -- 5.8674 9.2008 8.7569 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.09 0.21 -0.21 0.12 0.10 0.01 -0.01 0.01 2 6 -0.02 0.17 0.04 -0.05 0.03 0.02 0.01 -0.01 0.00 3 1 -0.12 0.58 0.12 -0.16 0.09 0.06 0.00 0.00 0.00 4 1 0.09 0.26 0.19 -0.01 -0.23 0.07 0.02 -0.03 0.01 5 6 -0.12 0.01 -0.20 0.08 0.08 -0.08 0.02 0.00 -0.02 6 1 -0.07 0.12 -0.20 0.19 0.16 -0.11 0.02 0.00 -0.02 7 6 -0.01 0.04 -0.06 0.20 0.04 -0.10 0.04 0.04 -0.02 8 1 0.21 0.11 -0.16 0.32 0.32 -0.23 0.08 -0.32 0.07 9 1 0.03 0.04 0.09 0.31 0.04 0.21 -0.16 0.08 -0.31 10 6 -0.05 0.00 0.08 0.16 -0.08 -0.06 0.11 0.17 0.09 11 1 -0.05 -0.01 0.08 0.26 -0.13 0.04 0.18 0.28 0.17 12 6 0.00 -0.04 -0.01 0.01 -0.03 0.01 0.08 0.28 0.01 13 1 0.00 -0.18 -0.02 -0.02 0.15 0.00 0.10 0.39 0.04 14 1 0.04 0.02 -0.06 -0.06 -0.02 0.04 0.04 0.23 0.07 15 1 0.04 0.00 -0.07 -0.09 -0.15 0.07 0.06 0.28 0.08 16 8 0.06 -0.20 0.04 -0.08 0.06 0.11 -0.02 -0.01 0.01 17 8 -0.01 0.01 0.02 -0.19 -0.14 0.05 -0.03 -0.02 0.01 18 1 -0.18 -0.06 0.02 -0.09 -0.13 0.01 -0.02 -0.01 0.01 19 8 0.07 -0.02 0.05 -0.05 0.03 0.00 0.00 -0.20 0.12 20 8 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.16 -0.19 -0.20 16 17 18 A A A Frequencies -- 637.5348 814.3096 826.6026 Red. masses -- 3.1499 2.8317 2.4442 Frc consts -- 0.7543 1.1063 0.9840 IR Inten -- 1.2397 3.8799 3.9128 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 0.03 -0.04 -0.03 0.11 -0.05 0.12 -0.11 2 6 -0.10 0.13 0.01 0.03 -0.02 -0.03 -0.03 0.06 0.03 3 1 -0.12 0.23 0.03 -0.16 0.15 0.06 0.11 -0.13 -0.04 4 1 -0.07 0.23 0.06 0.15 -0.28 0.13 -0.12 0.19 -0.10 5 6 -0.12 -0.01 0.05 0.04 0.03 -0.08 0.04 0.03 0.08 6 1 -0.34 0.02 0.12 -0.05 0.13 -0.04 -0.13 -0.17 0.11 7 6 0.05 -0.14 0.16 0.08 -0.10 0.13 0.13 0.19 -0.01 8 1 -0.02 -0.12 0.17 0.26 -0.20 0.10 -0.12 -0.35 0.24 9 1 0.01 -0.13 0.11 0.13 -0.12 0.07 0.02 0.16 -0.60 10 6 0.23 -0.06 -0.10 -0.06 0.05 0.16 0.04 0.03 0.03 11 1 0.22 0.06 -0.11 -0.26 -0.13 -0.07 0.05 -0.18 0.02 12 6 0.00 0.05 -0.02 0.01 0.10 0.04 -0.02 -0.08 0.03 13 1 -0.10 0.47 -0.07 -0.05 -0.33 -0.04 0.00 -0.26 0.04 14 1 -0.11 0.07 0.04 0.15 0.41 -0.20 0.05 -0.06 -0.02 15 1 -0.24 -0.23 0.21 0.08 0.12 -0.22 0.05 -0.01 -0.06 16 8 0.03 -0.07 -0.03 0.00 0.01 0.01 -0.03 -0.13 -0.09 17 8 0.07 0.04 -0.02 -0.02 -0.01 0.01 -0.04 0.00 0.05 18 1 0.00 0.04 0.01 0.00 -0.01 -0.01 -0.07 0.01 0.07 19 8 -0.09 0.02 -0.07 -0.08 -0.01 -0.22 -0.04 0.00 -0.07 20 8 -0.01 -0.01 0.01 0.00 -0.02 0.04 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 893.8564 909.1549 963.5998 Red. masses -- 1.9853 2.1469 1.8570 Frc consts -- 0.9346 1.0455 1.0159 IR Inten -- 1.1976 1.2521 11.3550 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.04 -0.12 -0.34 0.46 -0.18 0.29 -0.31 0.00 2 6 -0.05 0.00 0.05 -0.03 0.16 0.05 -0.08 -0.06 0.02 3 1 0.22 -0.17 -0.06 0.06 -0.25 -0.04 0.14 0.08 -0.02 4 1 -0.20 0.38 -0.16 -0.18 0.08 -0.17 -0.12 0.39 -0.03 5 6 -0.07 -0.07 0.05 0.09 -0.03 0.06 -0.09 -0.05 0.04 6 1 0.16 -0.13 -0.02 0.18 -0.24 0.01 -0.12 -0.01 0.05 7 6 -0.06 0.02 -0.14 0.02 -0.13 -0.04 0.15 -0.03 -0.03 8 1 0.09 0.21 -0.24 0.08 0.16 -0.15 0.24 -0.18 -0.01 9 1 -0.08 0.07 0.16 0.21 -0.17 0.23 0.21 -0.06 -0.14 10 6 0.10 0.02 0.11 -0.09 -0.05 -0.02 -0.06 -0.05 -0.05 11 1 0.11 -0.14 0.10 -0.08 -0.12 0.00 -0.01 -0.24 -0.01 12 6 0.04 -0.01 0.08 0.00 0.12 -0.01 -0.05 0.07 -0.04 13 1 -0.12 -0.21 -0.07 0.03 -0.04 0.00 0.12 -0.10 0.08 14 1 0.06 0.42 -0.16 0.07 0.11 -0.05 0.08 -0.18 0.02 15 1 -0.10 -0.28 -0.09 0.10 0.25 -0.11 0.20 0.43 -0.11 16 8 0.01 0.05 0.04 -0.01 -0.09 -0.05 0.01 0.07 0.05 17 8 0.03 0.01 -0.03 0.00 0.01 0.01 0.02 0.00 -0.02 18 1 0.03 0.01 -0.03 -0.05 0.01 0.05 0.04 0.00 -0.03 19 8 -0.02 -0.02 -0.08 0.02 0.00 0.04 0.00 0.01 0.02 20 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1015.4140 1023.5176 1073.2838 Red. masses -- 3.5646 2.1284 1.6498 Frc consts -- 2.1654 1.3137 1.1198 IR Inten -- 3.7028 4.1612 6.0769 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.30 -0.06 0.00 0.05 -0.11 0.16 -0.14 -0.08 2 6 0.01 0.09 0.01 -0.03 0.02 0.05 -0.01 -0.07 0.06 3 1 -0.06 -0.09 0.00 0.15 -0.16 -0.03 0.25 -0.17 -0.03 4 1 -0.03 -0.10 -0.06 -0.15 0.20 -0.12 -0.10 0.20 -0.07 5 6 0.03 -0.09 -0.04 -0.01 -0.05 -0.04 0.01 0.13 -0.02 6 1 0.15 -0.11 -0.07 0.22 -0.14 -0.12 0.09 0.09 -0.05 7 6 0.05 0.01 0.03 0.02 -0.05 0.03 0.02 0.01 0.00 8 1 0.37 -0.21 -0.02 0.42 -0.17 -0.08 0.08 -0.04 0.00 9 1 -0.20 0.11 0.02 -0.09 0.00 0.10 0.44 -0.17 -0.12 10 6 0.01 0.12 0.04 -0.02 0.11 0.07 -0.09 -0.03 0.04 11 1 0.00 0.26 0.04 -0.08 0.42 0.01 -0.21 0.28 -0.06 12 6 -0.06 -0.10 -0.04 -0.03 -0.09 -0.06 0.09 0.00 -0.03 13 1 0.09 0.01 0.10 0.07 0.20 0.05 -0.06 0.39 -0.11 14 1 -0.07 -0.45 0.15 -0.13 -0.37 0.16 -0.14 0.14 0.04 15 1 0.04 0.12 0.11 -0.05 -0.02 0.20 -0.16 -0.30 0.17 16 8 -0.19 -0.02 0.19 0.13 0.06 -0.07 -0.07 -0.05 0.01 17 8 0.17 0.01 -0.16 -0.10 -0.01 0.08 0.03 0.00 -0.03 18 1 -0.10 0.00 -0.03 0.08 0.00 -0.01 -0.06 -0.01 0.02 19 8 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 0.00 -0.01 20 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1138.8586 1152.6501 1164.1427 Red. masses -- 2.0904 2.1468 1.9617 Frc consts -- 1.5974 1.6805 1.5664 IR Inten -- 8.5908 35.5279 22.2921 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.30 0.13 0.05 -0.09 0.09 0.18 -0.13 -0.13 2 6 -0.14 0.02 -0.10 0.03 -0.04 -0.02 -0.04 -0.05 0.07 3 1 -0.15 0.60 -0.01 -0.02 0.03 0.01 0.28 -0.15 -0.04 4 1 0.02 0.34 0.15 0.10 -0.11 0.09 -0.14 0.27 -0.08 5 6 0.21 -0.08 0.08 -0.02 0.12 0.13 0.08 0.12 -0.11 6 1 0.34 0.06 0.06 -0.30 0.24 0.23 0.45 0.18 -0.23 7 6 0.00 -0.02 0.00 -0.02 -0.07 -0.12 -0.09 -0.03 0.10 8 1 -0.18 0.08 0.04 -0.08 0.27 -0.20 -0.13 0.04 0.10 9 1 0.01 -0.01 0.07 0.18 -0.11 0.18 -0.25 0.04 0.13 10 6 -0.03 0.05 0.01 0.05 0.05 0.13 0.12 -0.03 0.00 11 1 -0.04 0.19 0.02 0.25 0.05 0.33 0.09 -0.17 -0.04 12 6 0.01 -0.02 0.01 -0.06 -0.01 -0.07 -0.07 0.02 -0.01 13 1 -0.03 -0.01 -0.02 0.16 0.05 0.11 0.09 -0.18 0.10 14 1 -0.04 0.02 0.02 -0.04 -0.36 0.11 0.11 -0.16 -0.02 15 1 -0.04 -0.09 0.04 0.10 0.28 0.08 0.14 0.30 -0.11 16 8 -0.04 0.00 -0.02 -0.02 -0.06 -0.05 -0.04 -0.03 -0.01 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.00 -0.04 0.01 0.03 -0.03 -0.01 0.00 19 8 0.00 -0.01 0.00 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1196.0936 1274.3009 1279.3428 Red. masses -- 2.3169 1.7564 3.1282 Frc consts -- 1.9530 1.6805 3.0166 IR Inten -- 8.3703 5.9109 8.3095 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.05 0.00 0.01 0.03 -0.10 -0.01 -0.03 0.08 2 6 -0.01 0.03 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.03 3 1 -0.08 0.08 0.00 0.04 -0.03 0.00 -0.03 0.03 0.00 4 1 0.00 0.00 -0.01 -0.08 0.05 -0.07 0.07 -0.04 0.07 5 6 0.02 -0.09 -0.04 0.02 -0.04 -0.10 -0.01 0.04 0.09 6 1 0.13 -0.18 -0.09 -0.23 -0.26 -0.05 0.25 0.27 0.03 7 6 -0.04 0.10 0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 8 1 -0.28 -0.02 0.13 -0.63 0.24 0.17 0.53 -0.20 -0.14 9 1 -0.10 0.10 -0.07 0.29 -0.14 -0.07 -0.38 0.17 0.07 10 6 -0.02 -0.17 0.17 0.00 0.02 0.03 -0.01 -0.05 0.02 11 1 0.02 -0.47 0.20 0.19 0.29 0.24 -0.02 -0.37 0.00 12 6 0.06 0.06 -0.13 -0.03 0.00 0.00 0.03 0.01 -0.05 13 1 0.17 0.54 0.00 0.02 -0.08 0.04 0.04 0.16 -0.03 14 1 -0.13 -0.11 0.09 0.01 -0.07 0.01 -0.07 -0.06 0.04 15 1 0.01 0.12 0.22 0.02 0.07 -0.01 -0.02 -0.01 0.07 16 8 0.01 0.03 0.02 0.01 0.03 0.04 -0.02 -0.03 -0.04 17 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 0.03 0.00 -0.03 0.03 -0.01 -0.03 -0.03 0.01 0.02 19 8 -0.03 -0.03 -0.05 0.07 0.11 -0.05 0.12 0.23 -0.04 20 8 0.03 0.05 0.01 -0.06 -0.11 0.02 -0.11 -0.21 0.04 31 32 33 A A A Frequencies -- 1333.2931 1355.2793 1381.7027 Red. masses -- 1.4093 1.2410 1.1745 Frc consts -- 1.4761 1.3430 1.3210 IR Inten -- 2.8645 20.3734 8.0357 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 0.13 -0.01 0.01 0.02 -0.16 0.16 -0.04 2 6 0.02 0.01 -0.06 0.01 0.01 0.00 0.04 -0.01 0.03 3 1 -0.14 0.05 0.00 -0.02 -0.05 0.00 -0.09 0.02 0.07 4 1 0.10 -0.14 0.06 0.00 -0.02 -0.02 -0.09 0.13 -0.13 5 6 -0.08 -0.01 0.06 -0.04 -0.01 0.01 -0.02 -0.08 0.00 6 1 0.51 -0.24 -0.15 0.27 0.25 -0.06 0.10 0.68 0.05 7 6 -0.08 0.06 0.02 0.02 0.01 0.04 0.02 0.01 -0.02 8 1 0.12 -0.10 -0.01 0.05 -0.11 0.06 -0.15 0.03 0.04 9 1 0.55 -0.21 -0.15 -0.08 0.04 0.01 0.10 -0.02 -0.03 10 6 0.07 -0.06 0.01 -0.09 -0.04 -0.06 0.02 -0.01 0.02 11 1 -0.03 0.30 -0.08 0.57 0.20 0.64 -0.17 0.11 -0.16 12 6 -0.05 0.02 0.01 0.01 0.00 0.03 -0.02 0.00 0.00 13 1 0.06 -0.10 0.08 -0.09 0.01 -0.05 0.05 0.02 0.05 14 1 0.11 -0.05 -0.04 -0.01 0.12 -0.02 0.06 0.01 -0.05 15 1 0.04 0.11 -0.06 0.03 0.00 -0.08 0.01 0.03 0.00 16 8 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 18 1 -0.02 0.00 0.01 0.02 0.00 -0.02 0.43 0.00 -0.32 19 8 0.00 0.01 -0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1383.9788 1407.1353 1416.3948 Red. masses -- 1.4101 1.2354 1.2820 Frc consts -- 1.5913 1.4412 1.5153 IR Inten -- 2.6440 51.7713 3.4595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.03 -0.05 0.14 -0.10 0.01 -0.37 0.28 -0.18 2 6 -0.01 -0.01 0.01 -0.04 0.03 -0.01 0.05 -0.11 0.02 3 1 0.04 0.06 0.01 0.14 -0.09 -0.07 -0.10 0.44 0.12 4 1 -0.01 0.08 0.00 0.05 -0.13 0.11 -0.06 0.42 -0.11 5 6 0.06 0.00 -0.01 0.06 0.03 -0.01 0.03 0.02 -0.02 6 1 -0.36 0.00 0.13 -0.24 -0.25 0.06 -0.19 -0.10 0.04 7 6 -0.02 0.04 -0.04 -0.07 0.02 0.01 -0.07 0.02 0.01 8 1 0.19 -0.09 -0.08 0.25 -0.11 -0.06 0.20 -0.14 -0.03 9 1 -0.26 0.14 0.04 0.07 -0.03 0.02 0.17 -0.08 0.04 10 6 0.02 -0.16 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.02 11 1 -0.09 0.64 -0.05 0.13 -0.03 0.11 0.14 -0.09 0.11 12 6 -0.04 -0.01 0.03 0.00 0.01 0.00 0.01 0.05 -0.01 13 1 0.03 0.16 0.09 0.00 -0.05 0.00 -0.04 -0.19 -0.06 14 1 0.15 0.19 -0.18 0.02 -0.03 0.01 -0.02 -0.19 0.13 15 1 0.15 0.24 -0.12 -0.03 -0.04 -0.01 -0.10 -0.15 -0.03 16 8 0.00 0.01 0.00 -0.01 -0.04 0.04 0.00 0.01 0.01 17 8 0.00 -0.01 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.10 0.64 0.00 -0.47 -0.04 0.00 0.03 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1426.0577 1437.7408 1470.5072 Red. masses -- 1.4004 1.4404 1.0871 Frc consts -- 1.6779 1.7543 1.3850 IR Inten -- 50.0004 1.1614 7.1047 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.11 -0.05 -0.05 -0.02 0.13 -0.02 0.02 -0.03 2 6 -0.04 0.07 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 0.12 -0.22 -0.06 -0.05 -0.05 -0.01 0.09 0.02 -0.02 4 1 -0.04 -0.25 -0.01 0.05 0.05 0.05 0.05 -0.02 0.07 5 6 0.06 -0.09 -0.03 -0.05 0.06 0.02 -0.01 0.02 0.00 6 1 -0.21 0.43 0.12 0.17 -0.20 -0.07 0.03 -0.04 -0.02 7 6 -0.06 0.04 0.00 0.10 -0.02 -0.04 0.02 0.03 -0.07 8 1 0.09 -0.15 0.00 -0.20 0.04 0.05 -0.24 -0.58 0.23 9 1 0.21 -0.06 0.04 -0.38 0.19 0.11 0.14 0.05 0.68 10 6 0.01 -0.03 0.01 -0.01 -0.08 0.03 0.00 0.02 -0.01 11 1 0.02 0.04 0.02 -0.14 0.32 -0.08 -0.02 -0.05 -0.03 12 6 0.01 0.09 -0.01 0.03 0.11 -0.01 -0.01 -0.02 0.01 13 1 -0.04 -0.29 -0.07 -0.09 -0.37 -0.12 0.01 0.12 0.03 14 1 0.02 -0.33 0.20 -0.04 -0.35 0.26 0.09 0.01 -0.07 15 1 -0.17 -0.24 -0.07 -0.19 -0.24 -0.07 0.02 -0.01 -0.07 16 8 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.26 0.00 0.20 0.14 0.00 -0.11 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.0336 1493.8006 1509.5964 Red. masses -- 1.0463 1.0657 1.0498 Frc consts -- 1.3706 1.4011 1.4096 IR Inten -- 4.6447 7.2235 7.3466 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 0.14 -0.10 -0.14 0.61 -0.36 0.15 0.19 2 6 0.01 0.00 -0.01 0.03 0.01 -0.03 -0.03 -0.01 -0.03 3 1 -0.08 -0.09 0.00 -0.36 -0.46 0.02 0.51 -0.11 -0.18 4 1 0.00 0.10 -0.01 -0.05 0.40 -0.10 0.36 0.22 0.55 5 6 0.01 0.01 0.00 0.04 0.00 -0.03 -0.01 -0.03 -0.02 6 1 -0.01 -0.03 0.00 -0.13 0.01 0.02 -0.01 0.11 -0.01 7 6 0.01 -0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.01 8 1 0.02 0.08 -0.02 0.02 -0.09 0.02 -0.02 0.06 -0.01 9 1 -0.04 0.00 -0.08 0.07 -0.02 0.08 0.03 -0.02 -0.08 10 6 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.02 -0.08 0.05 0.02 -0.02 0.01 0.00 0.00 0.00 12 6 -0.03 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.24 0.31 0.23 -0.06 -0.05 -0.06 0.03 -0.03 0.02 14 1 0.59 -0.24 -0.22 -0.12 0.05 0.04 -0.02 0.02 0.00 15 1 -0.19 -0.37 -0.30 0.05 0.09 0.05 -0.01 0.00 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.04 0.00 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1521.1924 3034.3519 3055.3072 Red. masses -- 1.0532 1.0843 1.0368 Frc consts -- 1.4359 5.8822 5.7024 IR Inten -- 6.9797 16.8283 13.1377 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 0.00 -0.02 -0.02 -0.01 -0.33 -0.45 -0.17 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 -0.02 3 1 -0.03 -0.01 0.01 -0.02 0.01 -0.09 0.17 -0.08 0.65 4 1 -0.02 0.00 -0.03 0.02 0.00 -0.01 0.36 0.02 -0.25 5 6 0.00 0.01 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.30 -0.10 0.93 0.01 0.00 0.03 7 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.01 -0.06 0.02 -0.04 -0.03 -0.11 -0.02 -0.02 -0.06 9 1 -0.04 0.02 0.06 0.01 0.02 0.00 0.02 0.05 0.00 10 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.05 0.03 0.00 0.00 0.01 -0.01 0.00 0.01 12 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.49 -0.34 0.35 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.24 -0.18 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.24 -0.10 0.59 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3068.5599 3070.1263 3091.8206 Red. masses -- 1.0546 1.0450 1.0857 Frc consts -- 5.8505 5.8034 6.1149 IR Inten -- 16.0795 4.9173 14.2254 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 -0.01 0.02 0.03 0.01 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 4 1 0.04 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.03 -0.01 0.08 -0.02 0.01 -0.07 -0.01 0.00 -0.02 7 6 -0.01 0.02 -0.05 0.00 -0.01 0.04 0.00 0.00 0.02 8 1 0.22 0.20 0.60 -0.15 -0.13 -0.41 -0.08 -0.07 -0.21 9 1 -0.15 -0.37 0.03 0.10 0.26 -0.02 0.04 0.10 -0.01 10 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.06 0.00 0.06 11 1 0.13 0.01 -0.13 -0.12 -0.01 0.12 0.68 0.04 -0.66 12 6 0.01 0.03 -0.01 0.01 0.04 -0.01 0.01 0.00 -0.01 13 1 -0.22 -0.01 0.27 -0.29 -0.01 0.36 -0.09 0.00 0.11 14 1 -0.14 -0.13 -0.25 -0.20 -0.18 -0.35 0.01 0.01 0.02 15 1 0.29 -0.18 0.07 0.43 -0.27 0.10 -0.05 0.03 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3121.8791 3131.1696 3148.9699 Red. masses -- 1.1000 1.1021 1.1033 Frc consts -- 6.3164 6.3663 6.4458 IR Inten -- 2.3975 21.6115 24.8969 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.13 -0.05 0.39 0.56 0.20 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.04 -0.04 -0.07 0.00 0.00 0.00 3 1 -0.04 0.02 -0.14 0.17 -0.09 0.62 0.00 0.00 0.01 4 1 -0.02 0.00 0.02 -0.08 -0.01 0.03 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.03 -0.01 0.09 0.00 0.00 0.00 7 6 -0.04 -0.07 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 0.15 0.13 0.44 0.03 0.03 0.10 0.00 0.00 -0.01 9 1 0.31 0.78 -0.09 0.07 0.17 -0.02 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.10 0.01 -0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.03 -0.52 14 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.04 0.05 0.10 15 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.59 -0.38 0.16 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3152.9317 3153.9703 3826.5316 Red. masses -- 1.1014 1.1019 1.0686 Frc consts -- 6.4510 6.4580 9.2186 IR Inten -- 11.1453 12.1057 27.7455 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.27 0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.09 0.03 -0.26 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.74 0.03 -0.50 -0.02 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 9 1 0.02 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.30 -0.02 0.35 0.00 0.00 0.00 14 1 0.01 0.01 0.02 0.39 0.34 0.65 0.00 0.00 0.00 15 1 0.02 -0.01 0.00 0.24 -0.16 0.05 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 -0.79 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 743.849261804.702872214.68881 X 0.99868 -0.04937 -0.01420 Y 0.04910 0.99862 -0.01872 Z 0.01510 0.01800 0.99972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11644 0.04799 0.03911 Rotational constants (GHZ): 2.42622 1.00002 0.81490 Zero-point vibrational energy 436251.3 (Joules/Mol) 104.26656 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.56 103.09 147.14 192.52 288.49 (Kelvin) 313.74 354.43 372.79 410.43 452.91 475.50 553.32 676.34 713.09 768.55 917.27 1171.61 1189.30 1286.06 1308.07 1386.40 1460.95 1472.61 1544.21 1638.56 1658.40 1674.94 1720.91 1833.43 1840.69 1918.31 1949.94 1987.96 1991.23 2024.55 2037.87 2051.78 2068.59 2115.73 2145.26 2149.24 2171.97 2188.65 4365.75 4395.90 4414.97 4417.22 4448.43 4491.68 4505.05 4530.66 4536.36 4537.85 5505.52 Zero-point correction= 0.166159 (Hartree/Particle) Thermal correction to Energy= 0.177038 Thermal correction to Enthalpy= 0.177982 Thermal correction to Gibbs Free Energy= 0.128808 Sum of electronic and zero-point Energies= -497.698910 Sum of electronic and thermal Energies= -497.688032 Sum of electronic and thermal Enthalpies= -497.687088 Sum of electronic and thermal Free Energies= -497.736262 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.093 38.276 103.496 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.476 Vibrational 109.315 32.315 32.028 Vibration 1 0.595 1.980 5.126 Vibration 2 0.598 1.968 4.108 Vibration 3 0.604 1.947 3.411 Vibration 4 0.613 1.920 2.891 Vibration 5 0.638 1.839 2.128 Vibration 6 0.646 1.814 1.975 Vibration 7 0.661 1.769 1.757 Vibration 8 0.668 1.747 1.668 Vibration 9 0.683 1.701 1.502 Vibration 10 0.702 1.645 1.337 Vibration 11 0.713 1.615 1.258 Vibration 12 0.754 1.503 1.021 Vibration 13 0.827 1.316 0.737 Vibration 14 0.851 1.260 0.669 Vibration 15 0.889 1.174 0.578 Q Log10(Q) Ln(Q) Total Bot 0.565959D-59 -59.247215 -136.421753 Total V=0 0.151571D+18 17.180615 39.559829 Vib (Bot) 0.743078D-73 -73.128966 -168.385666 Vib (Bot) 1 0.483449D+01 0.684351 1.575775 Vib (Bot) 2 0.287786D+01 0.459070 1.057048 Vib (Bot) 3 0.200591D+01 0.302311 0.696097 Vib (Bot) 4 0.152208D+01 0.182439 0.420080 Vib (Bot) 5 0.994258D+00 -0.002501 -0.005759 Vib (Bot) 6 0.907831D+00 -0.041995 -0.096697 Vib (Bot) 7 0.793647D+00 -0.100372 -0.231116 Vib (Bot) 8 0.749954D+00 -0.124966 -0.287744 Vib (Bot) 9 0.672100D+00 -0.172566 -0.397349 Vib (Bot) 10 0.599012D+00 -0.222565 -0.512474 Vib (Bot) 11 0.565194D+00 -0.247802 -0.570586 Vib (Bot) 12 0.468629D+00 -0.329171 -0.757944 Vib (Bot) 13 0.358796D+00 -0.445153 -1.025002 Vib (Bot) 14 0.332892D+00 -0.477697 -1.099937 Vib (Bot) 15 0.298230D+00 -0.525448 -1.209889 Vib (V=0) 0.199005D+04 3.298864 7.595916 Vib (V=0) 1 0.536028D+01 0.729187 1.679015 Vib (V=0) 2 0.342097D+01 0.534150 1.229925 Vib (V=0) 3 0.256728D+01 0.409474 0.942849 Vib (V=0) 4 0.210210D+01 0.322654 0.742939 Vib (V=0) 5 0.161290D+01 0.207608 0.478035 Vib (V=0) 6 0.153642D+01 0.186509 0.429452 Vib (V=0) 7 0.143802D+01 0.157764 0.363265 Vib (V=0) 8 0.140135D+01 0.146546 0.337436 Vib (V=0) 9 0.133769D+01 0.126354 0.290941 Vib (V=0) 10 0.128027D+01 0.107300 0.247068 Vib (V=0) 11 0.125462D+01 0.098511 0.226829 Vib (V=0) 12 0.118528D+01 0.073822 0.169982 Vib (V=0) 13 0.111541D+01 0.047436 0.109226 Vib (V=0) 14 0.110068D+01 0.041661 0.095929 Vib (V=0) 15 0.108219D+01 0.034302 0.078984 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.617232D+06 5.790448 13.332999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004216 0.000003280 0.000002753 2 6 0.000003923 0.000002303 0.000000003 3 1 -0.000001961 -0.000000941 -0.000006049 4 1 -0.000010806 -0.000001887 0.000007246 5 6 -0.000005545 -0.000038733 -0.000001915 6 1 -0.000001055 0.000005121 0.000005317 7 6 -0.000013942 -0.000005765 -0.000008144 8 1 0.000000584 0.000002495 -0.000007718 9 1 0.000006803 0.000001565 0.000001170 10 6 -0.000033086 -0.000022520 -0.000005088 11 1 0.000006037 -0.000002439 0.000006205 12 6 -0.000000967 -0.000004743 -0.000033554 13 1 -0.000002417 0.000006185 0.000012928 14 1 -0.000007260 -0.000008704 -0.000001552 15 1 0.000003449 -0.000005712 0.000005216 16 8 0.000029064 0.000016043 -0.000003807 17 8 -0.000034837 0.000047648 -0.000006436 18 1 0.000024942 -0.000025423 0.000009815 19 8 -0.000000875 -0.000008771 0.000006679 20 8 0.000033733 0.000040999 0.000016930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047648 RMS 0.000015694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063477 RMS 0.000012836 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 --- 0.00223 0.00264 0.00313 0.00400 0.00505 Eigenvalues --- 0.00541 0.01048 0.03427 0.03520 0.03764 Eigenvalues --- 0.03956 0.04384 0.04455 0.04535 0.04560 Eigenvalues --- 0.05470 0.05865 0.06915 0.07229 0.07782 Eigenvalues --- 0.10778 0.12454 0.12572 0.13287 0.13506 Eigenvalues --- 0.14274 0.14900 0.17849 0.18019 0.18777 Eigenvalues --- 0.19024 0.20305 0.22412 0.26607 0.27152 Eigenvalues --- 0.28686 0.30022 0.30471 0.32280 0.33645 Eigenvalues --- 0.33985 0.34024 0.34099 0.34192 0.34359 Eigenvalues --- 0.34581 0.34845 0.34921 0.35064 0.35296 Eigenvalues --- 0.39035 0.43033 0.52495 0.53662 Angle between quadratic step and forces= 79.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054571 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00000 0.00000 -0.00001 -0.00001 2.05985 R2 2.06127 -0.00001 0.00000 -0.00002 -0.00002 2.06125 R3 2.05540 -0.00001 0.00000 -0.00004 -0.00004 2.05536 R4 2.86612 0.00000 0.00000 -0.00004 -0.00004 2.86608 R5 2.06914 0.00000 0.00000 -0.00002 -0.00002 2.06912 R6 2.88082 0.00000 0.00000 0.00001 0.00001 2.88083 R7 2.70059 0.00004 0.00000 0.00013 0.00013 2.70073 R8 2.06415 -0.00001 0.00000 -0.00002 -0.00002 2.06413 R9 2.05944 0.00000 0.00000 -0.00002 -0.00002 2.05942 R10 2.87397 0.00000 0.00000 -0.00001 -0.00001 2.87395 R11 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R12 2.85664 -0.00001 0.00000 -0.00001 -0.00001 2.85662 R13 2.76815 -0.00005 0.00000 -0.00016 -0.00016 2.76799 R14 2.05721 -0.00001 0.00000 -0.00004 -0.00004 2.05718 R15 2.05651 -0.00001 0.00000 -0.00001 -0.00001 2.05650 R16 2.05725 -0.00001 0.00000 -0.00002 -0.00002 2.05722 R17 2.68979 -0.00001 0.00000 -0.00006 -0.00006 2.68973 R18 1.81892 -0.00003 0.00000 -0.00007 -0.00007 1.81885 R19 2.45562 -0.00005 0.00000 -0.00007 -0.00007 2.45555 A1 1.89739 0.00000 0.00000 -0.00004 -0.00004 1.89735 A2 1.89410 0.00000 0.00000 -0.00002 -0.00002 1.89408 A3 1.91940 0.00000 0.00000 -0.00004 -0.00004 1.91936 A4 1.89815 0.00000 0.00000 0.00002 0.00002 1.89817 A5 1.92563 0.00000 0.00000 0.00002 0.00002 1.92566 A6 1.92851 0.00000 0.00000 0.00005 0.00005 1.92856 A7 1.91730 0.00000 0.00000 0.00005 0.00005 1.91735 A8 1.95823 -0.00001 0.00000 0.00000 0.00000 1.95823 A9 1.94252 0.00001 0.00000 0.00006 0.00006 1.94258 A10 1.92384 0.00000 0.00000 0.00003 0.00003 1.92386 A11 1.89014 0.00000 0.00000 -0.00007 -0.00007 1.89007 A12 1.82919 0.00000 0.00000 -0.00007 -0.00007 1.82912 A13 1.89486 -0.00001 0.00000 -0.00009 -0.00009 1.89477 A14 1.89830 -0.00001 0.00000 0.00004 0.00004 1.89835 A15 2.02914 0.00001 0.00000 0.00001 0.00001 2.02916 A16 1.86351 0.00000 0.00000 0.00000 0.00000 1.86351 A17 1.89566 0.00000 0.00000 -0.00004 -0.00004 1.89562 A18 1.87572 0.00000 0.00000 0.00007 0.00007 1.87579 A19 1.89980 -0.00001 0.00000 -0.00003 -0.00003 1.89977 A20 2.03410 0.00001 0.00000 -0.00006 -0.00006 2.03404 A21 1.91065 -0.00001 0.00000 0.00001 0.00001 1.91066 A22 1.93292 0.00000 0.00000 -0.00001 -0.00001 1.93290 A23 1.83972 0.00001 0.00000 0.00010 0.00010 1.83982 A24 1.83605 -0.00001 0.00000 0.00001 0.00001 1.83606 A25 1.93720 0.00001 0.00000 0.00014 0.00014 1.93734 A26 1.91402 -0.00001 0.00000 -0.00014 -0.00014 1.91389 A27 1.92761 0.00000 0.00000 -0.00001 -0.00001 1.92760 A28 1.88251 0.00000 0.00000 -0.00002 -0.00002 1.88249 A29 1.89824 0.00000 0.00000 0.00007 0.00007 1.89830 A30 1.90338 0.00000 0.00000 -0.00005 -0.00005 1.90333 A31 1.89251 0.00003 0.00000 0.00007 0.00007 1.89258 A32 1.77050 0.00003 0.00000 0.00014 0.00014 1.77063 A33 1.95945 -0.00006 0.00000 -0.00014 -0.00014 1.95932 D1 -0.99006 0.00000 0.00000 -0.00001 -0.00001 -0.99006 D2 1.15638 0.00000 0.00000 0.00006 0.00006 1.15644 D3 -3.08331 0.00000 0.00000 0.00001 0.00001 -3.08330 D4 -3.08294 0.00000 0.00000 0.00005 0.00005 -3.08289 D5 -0.93650 0.00000 0.00000 0.00011 0.00011 -0.93639 D6 1.10699 0.00000 0.00000 0.00006 0.00006 1.10706 D7 1.10056 0.00000 0.00000 -0.00002 -0.00002 1.10054 D8 -3.03619 0.00000 0.00000 0.00004 0.00004 -3.03615 D9 -0.99269 0.00000 0.00000 -0.00001 -0.00001 -0.99270 D10 1.40235 0.00000 0.00000 0.00072 0.00072 1.40308 D11 -0.61915 0.00001 0.00000 0.00074 0.00074 -0.61840 D12 -2.73819 0.00000 0.00000 0.00061 0.00061 -2.73758 D13 -2.73808 0.00000 0.00000 0.00080 0.00080 -2.73728 D14 1.52360 0.00000 0.00000 0.00082 0.00082 1.52442 D15 -0.59544 0.00000 0.00000 0.00069 0.00069 -0.59475 D16 -0.70784 0.00000 0.00000 0.00070 0.00070 -0.70714 D17 -2.72934 0.00000 0.00000 0.00072 0.00072 -2.72862 D18 1.43481 0.00000 0.00000 0.00058 0.00058 1.43539 D19 1.16785 0.00001 0.00000 0.00018 0.00018 1.16804 D20 -0.94142 0.00000 0.00000 0.00013 0.00013 -0.94128 D21 -2.99479 0.00000 0.00000 0.00017 0.00017 -2.99462 D22 -3.13299 0.00000 0.00000 0.00018 0.00018 -3.13281 D23 -0.93237 0.00000 0.00000 0.00009 0.00009 -0.93228 D24 1.14760 0.00000 0.00000 0.00008 0.00008 1.14768 D25 -0.99077 0.00000 0.00000 0.00004 0.00004 -0.99073 D26 1.20986 0.00000 0.00000 -0.00005 -0.00005 1.20981 D27 -2.99336 0.00000 0.00000 -0.00006 -0.00006 -2.99342 D28 1.01921 0.00000 0.00000 0.00006 0.00006 1.01927 D29 -3.06335 0.00000 0.00000 -0.00003 -0.00003 -3.06338 D30 -0.98338 0.00000 0.00000 -0.00004 -0.00004 -0.98342 D31 1.09062 -0.00001 0.00000 -0.00067 -0.00067 1.08995 D32 -0.98765 0.00000 0.00000 -0.00065 -0.00065 -0.98830 D33 -3.08578 0.00000 0.00000 -0.00050 -0.00050 -3.08628 D34 -3.00859 -0.00001 0.00000 -0.00077 -0.00077 -3.00936 D35 1.19633 0.00000 0.00000 -0.00075 -0.00075 1.19558 D36 -0.90181 0.00000 0.00000 -0.00060 -0.00060 -0.90240 D37 -1.02919 0.00000 0.00000 -0.00066 -0.00066 -1.02984 D38 -3.10745 0.00000 0.00000 -0.00064 -0.00064 -3.10809 D39 1.07760 0.00001 0.00000 -0.00048 -0.00048 1.07711 D40 1.17864 -0.00001 0.00000 -0.00041 -0.00041 1.17824 D41 -0.86220 0.00000 0.00000 -0.00043 -0.00043 -0.86262 D42 -2.90610 0.00000 0.00000 -0.00046 -0.00046 -2.90656 D43 1.86740 0.00000 0.00000 0.00038 0.00038 1.86778 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-3.483580D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0949 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5245 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4291 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0898 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5208 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0903 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5117 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4648 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4234 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2995 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7124 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5238 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9733 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7562 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3306 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4955 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8534 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1983 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.2982 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2279 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.297 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.8047 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5673 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7648 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.2612 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7712 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6133 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.4707 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.8507 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.5452 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.472 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7479 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.4083 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.198 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9932 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6654 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.4441 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8596 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.761 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0559 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.4328 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.442 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2684 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -56.726 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.2556 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -176.6607 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.6392 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.6576 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.426 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.0576 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.9608 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.8771 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 80.349 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -35.4746 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -156.8865 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -156.8807 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 87.2957 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -34.1162 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -40.5561 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -156.3797 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 82.2084 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 66.9131 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -53.9393 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.5889 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -179.5073 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -53.4208 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 65.7527 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -56.7669 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 69.3196 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -171.5068 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 58.3966 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -175.5169 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -56.3434 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.4879 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.588 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -176.8024 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -172.3794 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 68.5447 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -51.6697 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -58.968 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -178.044 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 61.7416 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 67.5314 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -49.4002 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -166.507 -DE/DX = 0.0 ! ! 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 2 days 22 hours 37 minutes 38.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 19:47:01 2017.