Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105294/Gau-13114.inp" -scrdir="/scratch/8105294/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13123. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p36.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 1.02487 1.85908 -2.03643 6 0.80223 2.0102 -0.97421 1 1.74121 1.95608 -0.41501 1 0.38419 3.01406 -0.85245 6 -0.19321 0.96006 -0.50208 1 -1.17367 1.12455 -0.95508 6 0.23325 -0.50045 -0.78301 1 0.15945 -0.61554 -1.87582 6 1.64418 -0.92354 -0.34331 1 2.36445 -0.3051 -0.89393 1 1.78486 -1.94896 -0.7065 6 1.94226 -0.87144 1.1617 1 1.23125 -1.48088 1.72757 1 1.89645 0.14797 1.55782 1 2.94918 -1.26092 1.35195 8 -0.38319 1.19548 0.93644 8 -1.55071 0.75273 1.37755 8 -0.6471 -1.44055 -0.16971 8 -1.99067 -1.23837 -0.68192 1 -2.36114 -0.69363 0.04447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0942 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.522 estimate D2E/DX2 ! ! R5 R(5,6) 1.0925 estimate D2E/DX2 ! ! R6 R(5,7) 1.5472 estimate D2E/DX2 ! ! R7 R(5,16) 1.47 estimate D2E/DX2 ! ! R8 R(7,8) 1.1013 estimate D2E/DX2 ! ! R9 R(7,9) 1.5372 estimate D2E/DX2 ! ! R10 R(7,18) 1.4265 estimate D2E/DX2 ! ! R11 R(9,10) 1.0975 estimate D2E/DX2 ! ! R12 R(9,11) 1.0969 estimate D2E/DX2 ! ! R13 R(9,12) 1.5351 estimate D2E/DX2 ! ! R14 R(12,13) 1.0941 estimate D2E/DX2 ! ! R15 R(12,14) 1.0946 estimate D2E/DX2 ! ! R16 R(12,15) 1.0963 estimate D2E/DX2 ! ! R17 R(16,17) 1.3243 estimate D2E/DX2 ! ! R18 R(18,19) 1.452 estimate D2E/DX2 ! ! R19 R(19,20) 0.9806 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3139 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1807 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.7811 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4424 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.6283 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4016 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7596 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.5004 estimate D2E/DX2 ! ! A9 A(2,5,16) 106.1159 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.3123 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.407 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.3757 estimate D2E/DX2 ! ! A13 A(5,7,8) 105.0908 estimate D2E/DX2 ! ! A14 A(5,7,9) 117.4427 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.9579 estimate D2E/DX2 ! ! A16 A(8,7,9) 108.4547 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.4441 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.1929 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.6844 estimate D2E/DX2 ! ! A20 A(7,9,11) 106.2788 estimate D2E/DX2 ! ! A21 A(7,9,12) 116.6988 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.0514 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2005 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.3559 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.2197 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.2263 estimate D2E/DX2 ! ! A27 A(9,12,15) 109.66 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.7202 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.0126 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8486 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.7282 estimate D2E/DX2 ! ! A32 A(7,18,19) 109.1241 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.533 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -68.7581 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 54.0625 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 177.3341 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 171.1216 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -66.0579 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 57.2138 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 50.4207 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 173.2412 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -63.4871 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -70.0457 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 50.5822 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 172.4365 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 54.0881 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 174.716 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -63.4296 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 169.5592 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -69.8129 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 52.0415 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 155.042 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 37.5048 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -79.7434 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -61.7707 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -175.0642 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 62.7039 estimate D2E/DX2 ! ! D25 D(8,7,9,10) 57.0822 estimate D2E/DX2 ! ! D26 D(8,7,9,11) -56.2113 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -178.4432 estimate D2E/DX2 ! ! D28 D(18,7,9,10) 172.9461 estimate D2E/DX2 ! ! D29 D(18,7,9,11) 59.6526 estimate D2E/DX2 ! ! D30 D(18,7,9,12) -62.5793 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 59.4859 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -56.0054 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -171.8767 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 56.651 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -64.1043 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 176.0551 estimate D2E/DX2 ! ! D37 D(10,9,12,13) 179.837 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 59.0816 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -60.759 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -63.9618 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 175.2829 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 55.4423 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -98.0985 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 1.024871 1.859075 -2.036426 2 6 0 0.802230 2.010197 -0.974205 3 1 0 1.741207 1.956078 -0.415009 4 1 0 0.384190 3.014056 -0.852447 5 6 0 -0.193212 0.960061 -0.502078 6 1 0 -1.173671 1.124545 -0.955076 7 6 0 0.233248 -0.500446 -0.783007 8 1 0 0.159453 -0.615544 -1.875818 9 6 0 1.644175 -0.923544 -0.343311 10 1 0 2.364446 -0.305103 -0.893929 11 1 0 1.784858 -1.948955 -0.706496 12 6 0 1.942259 -0.871438 1.161695 13 1 0 1.231252 -1.480875 1.727565 14 1 0 1.896448 0.147973 1.557823 15 1 0 2.949183 -1.260918 1.351951 16 8 0 -0.383186 1.195479 0.936436 17 8 0 -1.550709 0.752729 1.377547 18 8 0 -0.647098 -1.440546 -0.169709 19 8 0 -1.990670 -1.238371 -0.681920 20 1 0 -2.361139 -0.693630 0.044465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095774 0.000000 3 H 1.775258 1.094215 0.000000 4 H 1.773770 1.094219 1.775434 0.000000 5 C 2.155499 1.522036 2.177523 2.162186 0.000000 6 H 2.557819 2.165394 3.078901 2.451064 1.092503 7 C 2.786587 2.581400 2.905834 3.518427 1.547214 8 H 2.626496 2.849664 3.353975 3.777802 2.119921 9 C 3.315591 3.116687 2.882148 4.165510 2.636127 10 H 2.789879 2.794204 2.393894 3.865223 2.880243 11 H 4.104557 4.088045 3.916140 5.158939 3.523765 12 C 4.304100 3.763716 3.243650 4.645580 3.268450 13 H 5.036416 4.435223 4.082073 5.251512 3.599802 14 H 4.075063 3.328116 2.680561 4.038658 3.044562 15 H 4.991837 4.551989 3.863990 5.451051 4.271395 16 O 3.355725 2.391553 2.630202 2.663868 1.469978 17 O 4.417332 3.556443 3.936752 3.718912 2.327826 18 O 4.143382 3.828236 4.159474 4.623112 2.465643 19 O 4.530160 4.294056 4.919619 4.873620 2.845400 20 H 4.723502 4.284305 4.905233 4.699810 2.780883 6 7 8 9 10 6 H 0.000000 7 C 2.156299 0.000000 8 H 2.377582 1.101331 0.000000 9 C 3.536832 1.537225 2.155885 0.000000 10 H 3.816530 2.143004 2.433613 1.097470 0.000000 11 H 4.273299 2.124035 2.405668 1.096888 1.753084 12 C 4.263061 2.615381 3.531340 1.535126 2.173607 13 H 4.446170 2.874061 3.857709 2.183953 3.088495 14 H 4.085827 2.943835 3.923009 2.196839 2.536807 15 H 5.292517 3.537325 4.314811 2.165821 2.509876 16 O 2.051272 2.492516 3.388663 3.199719 3.626495 17 O 2.391973 3.069356 3.921888 3.997315 4.648338 18 O 2.733820 1.426510 2.059602 2.355284 3.298958 19 O 2.515049 2.345328 2.536993 3.664133 4.459033 20 H 2.390590 2.729995 3.169695 4.030604 4.833497 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 H 2.539731 1.094145 0.000000 14 H 3.088155 1.094630 1.767610 0.000000 15 H 2.462976 1.096261 1.772217 1.770765 0.000000 16 O 4.157777 3.119388 3.224154 2.584593 4.160676 17 O 4.771618 3.858152 3.584802 3.504443 4.929955 18 O 2.541856 2.966697 2.670107 3.460836 3.909086 19 O 3.841893 4.359069 4.030534 4.695539 5.342217 20 H 4.396484 4.449613 4.044484 4.596259 5.498259 16 17 18 19 20 16 O 0.000000 17 O 1.324280 0.000000 18 O 2.870859 2.832132 0.000000 19 O 3.335672 2.898180 1.452040 0.000000 20 H 2.876916 2.127407 1.881938 0.980625 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 1.024871 1.859075 -2.036426 2 6 0 0.802230 2.010197 -0.974205 3 1 0 1.741207 1.956078 -0.415009 4 1 0 0.384189 3.014056 -0.852447 5 6 0 -0.193212 0.960061 -0.502078 6 1 0 -1.173671 1.124545 -0.955076 7 6 0 0.233248 -0.500446 -0.783007 8 1 0 0.159453 -0.615544 -1.875818 9 6 0 1.644175 -0.923544 -0.343311 10 1 0 2.364446 -0.305103 -0.893929 11 1 0 1.784859 -1.948955 -0.706496 12 6 0 1.942259 -0.871438 1.161695 13 1 0 1.231252 -1.480875 1.727565 14 1 0 1.896448 0.147973 1.557823 15 1 0 2.949183 -1.260917 1.351951 16 8 0 -0.383186 1.195479 0.936436 17 8 0 -1.550709 0.752729 1.377547 18 8 0 -0.647098 -1.440546 -0.169709 19 8 0 -1.990670 -1.238372 -0.681920 20 1 0 -2.361139 -0.693631 0.044465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6439664 1.4878746 1.1759421 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 515.7369522124 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 = 515.7238938779 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-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) = -497.862110486 A.U. after 19 cycles NFock= 19 Conv=0.60D-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 -- -19.38296 -19.33727 -19.31771 -19.30678 -10.36993 Alpha occ. eigenvalues -- -10.36157 -10.30782 -10.30270 -10.27979 -1.30307 Alpha occ. eigenvalues -- -1.22377 -1.02791 -0.99537 -0.89018 -0.86010 Alpha occ. eigenvalues -- -0.79198 -0.73897 -0.67611 -0.64634 -0.62632 Alpha occ. eigenvalues -- -0.60813 -0.57502 -0.55732 -0.54677 -0.53741 Alpha occ. eigenvalues -- -0.51714 -0.51023 -0.50392 -0.47747 -0.47098 Alpha occ. eigenvalues -- -0.44915 -0.43646 -0.42467 -0.39174 -0.38897 Alpha occ. eigenvalues -- -0.37750 -0.35617 Alpha virt. eigenvalues -- 0.02568 0.03405 0.03775 0.04169 0.05454 Alpha virt. eigenvalues -- 0.05668 0.05710 0.06026 0.07016 0.07727 Alpha virt. eigenvalues -- 0.07977 0.09230 0.10265 0.10700 0.11283 Alpha virt. eigenvalues -- 0.11385 0.11487 0.11999 0.12338 0.12876 Alpha virt. eigenvalues -- 0.12980 0.13690 0.14309 0.14549 0.14817 Alpha virt. eigenvalues -- 0.15365 0.15747 0.16362 0.16829 0.18112 Alpha virt. eigenvalues -- 0.18342 0.18830 0.18954 0.19949 0.20380 Alpha virt. eigenvalues -- 0.21226 0.21649 0.21791 0.22159 0.22802 Alpha virt. eigenvalues -- 0.23014 0.23729 0.24068 0.25214 0.25659 Alpha virt. eigenvalues -- 0.25730 0.26588 0.27201 0.27837 0.28066 Alpha virt. eigenvalues -- 0.28641 0.29172 0.29340 0.30097 0.30258 Alpha virt. eigenvalues -- 0.31191 0.31300 0.31954 0.32128 0.32854 Alpha virt. eigenvalues -- 0.33115 0.34456 0.34999 0.35185 0.35555 Alpha virt. eigenvalues -- 0.35663 0.36731 0.36969 0.37094 0.37527 Alpha virt. eigenvalues -- 0.37738 0.38421 0.39324 0.39601 0.40027 Alpha virt. eigenvalues -- 0.40696 0.40963 0.41573 0.42071 0.42716 Alpha virt. eigenvalues -- 0.43449 0.43697 0.44707 0.44942 0.45190 Alpha virt. eigenvalues -- 0.45673 0.46189 0.46920 0.47517 0.48127 Alpha virt. eigenvalues -- 0.48532 0.48620 0.48700 0.50136 0.50329 Alpha virt. eigenvalues -- 0.50923 0.51437 0.51497 0.52517 0.52649 Alpha virt. eigenvalues -- 0.53541 0.54017 0.54240 0.54671 0.55364 Alpha virt. eigenvalues -- 0.56067 0.56182 0.57454 0.57886 0.58474 Alpha virt. eigenvalues -- 0.58738 0.60115 0.60297 0.60754 0.61409 Alpha virt. eigenvalues -- 0.62468 0.62986 0.63240 0.64219 0.64477 Alpha virt. eigenvalues -- 0.65321 0.65976 0.66926 0.67648 0.69258 Alpha virt. eigenvalues -- 0.69603 0.69941 0.71037 0.73297 0.73612 Alpha virt. eigenvalues -- 0.74302 0.74802 0.75100 0.75773 0.76882 Alpha virt. eigenvalues -- 0.77657 0.78328 0.78542 0.79595 0.80097 Alpha virt. eigenvalues -- 0.80257 0.81051 0.82110 0.82626 0.82899 Alpha virt. eigenvalues -- 0.83849 0.84423 0.84845 0.85295 0.85750 Alpha virt. eigenvalues -- 0.86556 0.86959 0.88074 0.88347 0.89272 Alpha virt. eigenvalues -- 0.89776 0.90256 0.91049 0.91388 0.92574 Alpha virt. eigenvalues -- 0.93158 0.93746 0.94287 0.95026 0.95931 Alpha virt. eigenvalues -- 0.96202 0.96898 0.97587 0.98544 0.99130 Alpha virt. eigenvalues -- 0.99924 0.99999 1.00578 1.01041 1.02117 Alpha virt. eigenvalues -- 1.02832 1.03985 1.04329 1.04841 1.05129 Alpha virt. eigenvalues -- 1.06132 1.06587 1.07035 1.07851 1.09230 Alpha virt. eigenvalues -- 1.09699 1.09877 1.10353 1.11070 1.12129 Alpha virt. eigenvalues -- 1.12451 1.12993 1.13198 1.14605 1.15454 Alpha virt. eigenvalues -- 1.16038 1.16455 1.17711 1.18080 1.18696 Alpha virt. eigenvalues -- 1.19086 1.20183 1.20690 1.21211 1.22719 Alpha virt. eigenvalues -- 1.23130 1.24402 1.24757 1.25970 1.27734 Alpha virt. eigenvalues -- 1.28241 1.28680 1.29377 1.29623 1.30592 Alpha virt. eigenvalues -- 1.31383 1.32403 1.32823 1.33269 1.34515 Alpha virt. eigenvalues -- 1.35874 1.36505 1.36881 1.37542 1.38517 Alpha virt. eigenvalues -- 1.39496 1.40327 1.41105 1.41770 1.43459 Alpha virt. eigenvalues -- 1.43548 1.44013 1.45056 1.46066 1.46333 Alpha virt. eigenvalues -- 1.47620 1.48024 1.49021 1.49481 1.50733 Alpha virt. eigenvalues -- 1.51703 1.52030 1.53328 1.54121 1.54810 Alpha virt. eigenvalues -- 1.55571 1.56464 1.56613 1.58412 1.58956 Alpha virt. eigenvalues -- 1.59589 1.60327 1.60874 1.61045 1.61752 Alpha virt. eigenvalues -- 1.62218 1.62619 1.63097 1.63590 1.64217 Alpha virt. eigenvalues -- 1.66020 1.66616 1.68322 1.68594 1.70175 Alpha virt. eigenvalues -- 1.70502 1.70746 1.71775 1.72144 1.72633 Alpha virt. eigenvalues -- 1.73048 1.74920 1.75053 1.76320 1.77091 Alpha virt. eigenvalues -- 1.77260 1.78602 1.79346 1.79802 1.81685 Alpha virt. eigenvalues -- 1.83266 1.83833 1.84658 1.85162 1.86002 Alpha virt. eigenvalues -- 1.87099 1.88679 1.89290 1.89796 1.91059 Alpha virt. eigenvalues -- 1.91817 1.92943 1.94153 1.94981 1.96298 Alpha virt. eigenvalues -- 1.96775 1.96974 1.98700 2.00374 2.01255 Alpha virt. eigenvalues -- 2.01783 2.02179 2.03392 2.04914 2.06095 Alpha virt. eigenvalues -- 2.06796 2.08519 2.09080 2.09697 2.10967 Alpha virt. eigenvalues -- 2.11757 2.13134 2.13569 2.14751 2.15356 Alpha virt. eigenvalues -- 2.16732 2.17579 2.18133 2.19209 2.19492 Alpha virt. eigenvalues -- 2.20433 2.22533 2.23371 2.24071 2.24646 Alpha virt. eigenvalues -- 2.26486 2.27528 2.29355 2.30517 2.31341 Alpha virt. eigenvalues -- 2.31475 2.32399 2.33179 2.34203 2.37042 Alpha virt. eigenvalues -- 2.37792 2.40267 2.41376 2.41604 2.42232 Alpha virt. eigenvalues -- 2.43252 2.44562 2.47435 2.48406 2.50349 Alpha virt. eigenvalues -- 2.51489 2.53648 2.55357 2.56487 2.57637 Alpha virt. eigenvalues -- 2.58521 2.61098 2.61640 2.62939 2.64396 Alpha virt. eigenvalues -- 2.65943 2.67597 2.69428 2.71578 2.73603 Alpha virt. eigenvalues -- 2.74416 2.77875 2.79530 2.82231 2.82810 Alpha virt. eigenvalues -- 2.83787 2.86506 2.88231 2.89026 2.90725 Alpha virt. eigenvalues -- 2.92007 2.95299 2.97744 2.99089 3.01238 Alpha virt. eigenvalues -- 3.03908 3.04796 3.07415 3.08418 3.10235 Alpha virt. eigenvalues -- 3.13074 3.13851 3.17329 3.20140 3.21507 Alpha virt. eigenvalues -- 3.22074 3.24578 3.25228 3.27218 3.28283 Alpha virt. eigenvalues -- 3.29391 3.30678 3.33013 3.34399 3.35259 Alpha virt. eigenvalues -- 3.36109 3.40022 3.40923 3.42260 3.42755 Alpha virt. eigenvalues -- 3.44486 3.46348 3.47360 3.48340 3.49525 Alpha virt. eigenvalues -- 3.50043 3.51826 3.54222 3.54558 3.55459 Alpha virt. eigenvalues -- 3.56417 3.56882 3.58237 3.60518 3.61042 Alpha virt. eigenvalues -- 3.62770 3.64998 3.65614 3.66470 3.68401 Alpha virt. eigenvalues -- 3.69852 3.70432 3.71620 3.72474 3.73108 Alpha virt. eigenvalues -- 3.75824 3.77234 3.77483 3.77820 3.80841 Alpha virt. eigenvalues -- 3.81124 3.82129 3.83273 3.85110 3.85833 Alpha virt. eigenvalues -- 3.86963 3.88869 3.89389 3.91319 3.93877 Alpha virt. eigenvalues -- 3.95035 3.96548 3.98625 3.99824 3.99916 Alpha virt. eigenvalues -- 4.01893 4.02653 4.02895 4.04524 4.05487 Alpha virt. eigenvalues -- 4.06381 4.07704 4.08213 4.11041 4.11897 Alpha virt. eigenvalues -- 4.12021 4.12342 4.16007 4.17013 4.17832 Alpha virt. eigenvalues -- 4.19257 4.20761 4.22310 4.23310 4.26278 Alpha virt. eigenvalues -- 4.27009 4.28394 4.30199 4.30871 4.32966 Alpha virt. eigenvalues -- 4.36352 4.36701 4.39559 4.41002 4.41149 Alpha virt. eigenvalues -- 4.43474 4.45435 4.46663 4.47596 4.48410 Alpha virt. eigenvalues -- 4.49437 4.51229 4.53138 4.56011 4.56566 Alpha virt. eigenvalues -- 4.57407 4.59428 4.60884 4.62659 4.63419 Alpha virt. eigenvalues -- 4.64588 4.65950 4.67852 4.69520 4.70471 Alpha virt. eigenvalues -- 4.72077 4.72780 4.73936 4.77945 4.79841 Alpha virt. eigenvalues -- 4.81269 4.83058 4.85368 4.87582 4.88341 Alpha virt. eigenvalues -- 4.89319 4.92151 4.94388 4.95012 4.96473 Alpha virt. eigenvalues -- 4.98556 4.98836 5.00560 5.02906 5.03156 Alpha virt. eigenvalues -- 5.05762 5.06824 5.07389 5.09743 5.10702 Alpha virt. eigenvalues -- 5.13918 5.14420 5.16683 5.17386 5.17995 Alpha virt. eigenvalues -- 5.19332 5.20765 5.22641 5.24401 5.25078 Alpha virt. eigenvalues -- 5.27232 5.29958 5.30843 5.34108 5.36789 Alpha virt. eigenvalues -- 5.37602 5.38723 5.40148 5.41506 5.43829 Alpha virt. eigenvalues -- 5.45809 5.48158 5.49781 5.53145 5.55754 Alpha virt. eigenvalues -- 5.58780 5.61147 5.61967 5.65657 5.66324 Alpha virt. eigenvalues -- 5.72518 5.77530 5.79703 5.84870 5.87797 Alpha virt. eigenvalues -- 5.89046 5.91978 5.92722 5.94071 5.96776 Alpha virt. eigenvalues -- 5.97016 5.97922 6.02692 6.07330 6.09160 Alpha virt. eigenvalues -- 6.15638 6.24092 6.26681 6.27580 6.30693 Alpha virt. eigenvalues -- 6.33549 6.38530 6.40686 6.45814 6.46646 Alpha virt. eigenvalues -- 6.49114 6.50055 6.53164 6.54243 6.56270 Alpha virt. eigenvalues -- 6.57598 6.59730 6.62648 6.63679 6.64861 Alpha virt. eigenvalues -- 6.68502 6.71087 6.72960 6.75407 6.80181 Alpha virt. eigenvalues -- 6.80527 6.81157 6.87334 6.90166 6.93531 Alpha virt. eigenvalues -- 6.95471 6.96425 6.99092 7.01984 7.03851 Alpha virt. eigenvalues -- 7.05249 7.08626 7.10275 7.11011 7.14627 Alpha virt. eigenvalues -- 7.20390 7.23253 7.25772 7.33980 7.37950 Alpha virt. eigenvalues -- 7.40711 7.42327 7.47877 7.61055 7.73386 Alpha virt. eigenvalues -- 7.79111 7.81375 7.91915 8.19844 8.36010 Alpha virt. eigenvalues -- 8.37398 13.52571 15.14828 15.39745 15.48806 Alpha virt. eigenvalues -- 17.11180 17.45422 17.49921 18.15002 18.75964 Beta occ. eigenvalues -- -19.37400 -19.32054 -19.31751 -19.30680 -10.37024 Beta occ. eigenvalues -- -10.36128 -10.30778 -10.30271 -10.27977 -1.27480 Beta occ. eigenvalues -- -1.22318 -1.02473 -0.96960 -0.88349 -0.85200 Beta occ. eigenvalues -- -0.79122 -0.73582 -0.67066 -0.64121 -0.61398 Beta occ. eigenvalues -- -0.59245 -0.56713 -0.54394 -0.53577 -0.52573 Beta occ. eigenvalues -- -0.51186 -0.50409 -0.48956 -0.47354 -0.46632 Beta occ. eigenvalues -- -0.44790 -0.43411 -0.41510 -0.38776 -0.36708 Beta occ. eigenvalues -- -0.36137 Beta virt. eigenvalues -- -0.04739 0.02580 0.03439 0.03781 0.04212 Beta virt. eigenvalues -- 0.05477 0.05691 0.05719 0.06065 0.07018 Beta virt. eigenvalues -- 0.07745 0.07984 0.09251 0.10325 0.10824 Beta virt. eigenvalues -- 0.11304 0.11429 0.11536 0.12046 0.12504 Beta virt. eigenvalues -- 0.12913 0.13103 0.13829 0.14462 0.14600 Beta virt. eigenvalues -- 0.14933 0.15415 0.15890 0.16380 0.16846 Beta virt. eigenvalues -- 0.18232 0.18384 0.18892 0.19106 0.20021 Beta virt. eigenvalues -- 0.20564 0.21390 0.21696 0.21821 0.22632 Beta virt. eigenvalues -- 0.22871 0.23087 0.23796 0.24306 0.25302 Beta virt. eigenvalues -- 0.25734 0.25874 0.26666 0.27397 0.27921 Beta virt. eigenvalues -- 0.28248 0.28685 0.29302 0.29384 0.30103 Beta virt. eigenvalues -- 0.30298 0.31229 0.31373 0.31989 0.32153 Beta virt. eigenvalues -- 0.32873 0.33121 0.34484 0.35152 0.35217 Beta virt. eigenvalues -- 0.35581 0.35664 0.36751 0.36999 0.37124 Beta virt. eigenvalues -- 0.37586 0.37796 0.38451 0.39343 0.39709 Beta virt. eigenvalues -- 0.40066 0.40721 0.41017 0.41604 0.42084 Beta virt. eigenvalues -- 0.42751 0.43522 0.43755 0.44710 0.44971 Beta virt. eigenvalues -- 0.45209 0.45695 0.46201 0.46927 0.47592 Beta virt. eigenvalues -- 0.48148 0.48539 0.48643 0.48778 0.50198 Beta virt. eigenvalues -- 0.50353 0.50986 0.51483 0.51568 0.52574 Beta virt. eigenvalues -- 0.52688 0.53562 0.54041 0.54263 0.54706 Beta virt. eigenvalues -- 0.55407 0.56148 0.56240 0.57472 0.57913 Beta virt. eigenvalues -- 0.58530 0.58791 0.60130 0.60312 0.60773 Beta virt. eigenvalues -- 0.61512 0.62501 0.63017 0.63280 0.64266 Beta virt. eigenvalues -- 0.64519 0.65480 0.66007 0.66963 0.67719 Beta virt. eigenvalues -- 0.69362 0.69661 0.70050 0.71114 0.73468 Beta virt. eigenvalues -- 0.73726 0.74321 0.74820 0.75171 0.75927 Beta virt. eigenvalues -- 0.76921 0.77756 0.78345 0.78627 0.79630 Beta virt. eigenvalues -- 0.80192 0.80488 0.81215 0.82186 0.82706 Beta virt. eigenvalues -- 0.83118 0.83925 0.84461 0.84904 0.85371 Beta virt. eigenvalues -- 0.85766 0.86653 0.87036 0.88248 0.88491 Beta virt. eigenvalues -- 0.89324 0.89804 0.90279 0.91136 0.91428 Beta virt. eigenvalues -- 0.92623 0.93212 0.93836 0.94348 0.95132 Beta virt. eigenvalues -- 0.96027 0.96245 0.96952 0.97765 0.98559 Beta virt. eigenvalues -- 0.99171 1.00053 1.00104 1.00672 1.01143 Beta virt. eigenvalues -- 1.02168 1.02914 1.04036 1.04425 1.04958 Beta virt. eigenvalues -- 1.05222 1.06225 1.06639 1.07079 1.07935 Beta virt. eigenvalues -- 1.09267 1.09770 1.09951 1.10374 1.11099 Beta virt. eigenvalues -- 1.12186 1.12465 1.13025 1.13319 1.14690 Beta virt. eigenvalues -- 1.15486 1.16104 1.16528 1.17787 1.18230 Beta virt. eigenvalues -- 1.18759 1.19156 1.20226 1.20777 1.21242 Beta virt. eigenvalues -- 1.22758 1.23229 1.24452 1.24783 1.26014 Beta virt. eigenvalues -- 1.27768 1.28320 1.28710 1.29432 1.29671 Beta virt. eigenvalues -- 1.30715 1.31463 1.32441 1.32899 1.33336 Beta virt. eigenvalues -- 1.34621 1.35882 1.36574 1.36912 1.37714 Beta virt. eigenvalues -- 1.38850 1.39552 1.40399 1.41135 1.41818 Beta virt. eigenvalues -- 1.43514 1.43595 1.44103 1.45220 1.46169 Beta virt. eigenvalues -- 1.46385 1.47714 1.48091 1.49052 1.49512 Beta virt. eigenvalues -- 1.50804 1.51735 1.52072 1.53392 1.54196 Beta virt. eigenvalues -- 1.54911 1.55659 1.56585 1.56718 1.58525 Beta virt. eigenvalues -- 1.59016 1.59654 1.60370 1.60923 1.61074 Beta virt. eigenvalues -- 1.61790 1.62280 1.62674 1.63157 1.63660 Beta virt. eigenvalues -- 1.64252 1.66070 1.66657 1.68394 1.68697 Beta virt. eigenvalues -- 1.70257 1.70551 1.70778 1.71875 1.72234 Beta virt. eigenvalues -- 1.72758 1.73164 1.74967 1.75119 1.76411 Beta virt. eigenvalues -- 1.77204 1.77355 1.78761 1.79465 1.79887 Beta virt. eigenvalues -- 1.81823 1.83361 1.83926 1.84783 1.85230 Beta virt. eigenvalues -- 1.86068 1.87174 1.88704 1.89399 1.89877 Beta virt. eigenvalues -- 1.91127 1.91904 1.92998 1.94301 1.95086 Beta virt. eigenvalues -- 1.96433 1.96866 1.97037 1.98763 2.00714 Beta virt. eigenvalues -- 2.01369 2.01870 2.02336 2.04066 2.05276 Beta virt. eigenvalues -- 2.06225 2.06905 2.08922 2.09246 2.09865 Beta virt. eigenvalues -- 2.11080 2.12162 2.13250 2.13931 2.14979 Beta virt. eigenvalues -- 2.15556 2.17163 2.18365 2.18435 2.19336 Beta virt. eigenvalues -- 2.19796 2.20530 2.22753 2.23877 2.24481 Beta virt. eigenvalues -- 2.24958 2.26749 2.27769 2.29519 2.30727 Beta virt. eigenvalues -- 2.31499 2.31591 2.32701 2.33390 2.34605 Beta virt. eigenvalues -- 2.37403 2.38027 2.40478 2.41561 2.41808 Beta virt. eigenvalues -- 2.42483 2.43734 2.44759 2.47770 2.48809 Beta virt. eigenvalues -- 2.50544 2.51754 2.53846 2.55582 2.56792 Beta virt. eigenvalues -- 2.57756 2.58938 2.61395 2.62105 2.63101 Beta virt. eigenvalues -- 2.64680 2.66075 2.67998 2.69657 2.71844 Beta virt. eigenvalues -- 2.73757 2.74558 2.78233 2.79703 2.82425 Beta virt. eigenvalues -- 2.82959 2.84160 2.86789 2.88416 2.89343 Beta virt. eigenvalues -- 2.90981 2.92166 2.95461 2.97999 2.99214 Beta virt. eigenvalues -- 3.01512 3.04408 3.04857 3.07541 3.08573 Beta virt. eigenvalues -- 3.10358 3.13383 3.14150 3.17781 3.20186 Beta virt. eigenvalues -- 3.21683 3.22241 3.24613 3.25471 3.27416 Beta virt. eigenvalues -- 3.28524 3.29829 3.30954 3.33607 3.34584 Beta virt. eigenvalues -- 3.35499 3.36277 3.40127 3.41047 3.42297 Beta virt. eigenvalues -- 3.42946 3.44630 3.46420 3.47452 3.48444 Beta virt. eigenvalues -- 3.49670 3.50138 3.51886 3.54306 3.54613 Beta virt. eigenvalues -- 3.55577 3.56445 3.56976 3.58292 3.60615 Beta virt. eigenvalues -- 3.61151 3.62873 3.65045 3.65684 3.66506 Beta virt. eigenvalues -- 3.68444 3.69942 3.70494 3.71658 3.72501 Beta virt. eigenvalues -- 3.73139 3.75895 3.77260 3.77544 3.77845 Beta virt. eigenvalues -- 3.80879 3.81156 3.82188 3.83318 3.85142 Beta virt. eigenvalues -- 3.85863 3.87048 3.88909 3.89457 3.91402 Beta virt. eigenvalues -- 3.93934 3.95102 3.96605 3.98672 3.99882 Beta virt. eigenvalues -- 4.00075 4.02013 4.02837 4.02979 4.04678 Beta virt. eigenvalues -- 4.05580 4.06495 4.07758 4.08262 4.11106 Beta virt. eigenvalues -- 4.11972 4.12101 4.12427 4.16098 4.17104 Beta virt. eigenvalues -- 4.17975 4.19393 4.20857 4.22426 4.23445 Beta virt. eigenvalues -- 4.26412 4.27171 4.28665 4.30264 4.30910 Beta virt. eigenvalues -- 4.33012 4.36736 4.36872 4.39747 4.41195 Beta virt. eigenvalues -- 4.41389 4.44004 4.45592 4.46727 4.48136 Beta virt. eigenvalues -- 4.48522 4.50047 4.51298 4.53907 4.56445 Beta virt. eigenvalues -- 4.57105 4.57616 4.59537 4.60943 4.62774 Beta virt. eigenvalues -- 4.63571 4.64764 4.66047 4.67919 4.69722 Beta virt. eigenvalues -- 4.70922 4.72628 4.72922 4.74779 4.78319 Beta virt. eigenvalues -- 4.80061 4.81398 4.83269 4.85504 4.87609 Beta virt. eigenvalues -- 4.88788 4.89430 4.92384 4.94450 4.95108 Beta virt. eigenvalues -- 4.96509 4.98617 4.98989 5.00610 5.03126 Beta virt. eigenvalues -- 5.03221 5.05827 5.06946 5.07449 5.09867 Beta virt. eigenvalues -- 5.10736 5.13988 5.14483 5.16748 5.17501 Beta virt. eigenvalues -- 5.18074 5.19493 5.20814 5.22715 5.24667 Beta virt. eigenvalues -- 5.25182 5.27294 5.30010 5.30890 5.34171 Beta virt. eigenvalues -- 5.36822 5.37639 5.38803 5.40168 5.41561 Beta virt. eigenvalues -- 5.43896 5.45893 5.48217 5.49820 5.53182 Beta virt. eigenvalues -- 5.55836 5.58816 5.61217 5.62108 5.65776 Beta virt. eigenvalues -- 5.66369 5.72600 5.77663 5.79928 5.85863 Beta virt. eigenvalues -- 5.87865 5.89385 5.92242 5.93038 5.94751 Beta virt. eigenvalues -- 5.97157 5.97955 5.98228 6.03031 6.07617 Beta virt. eigenvalues -- 6.09927 6.15767 6.24421 6.27820 6.29828 Beta virt. eigenvalues -- 6.32805 6.34319 6.40892 6.42792 6.46890 Beta virt. eigenvalues -- 6.47754 6.50292 6.50535 6.54138 6.54629 Beta virt. eigenvalues -- 6.56744 6.58005 6.60178 6.62906 6.64885 Beta virt. eigenvalues -- 6.66398 6.69035 6.71389 6.73968 6.77066 Beta virt. eigenvalues -- 6.81069 6.81280 6.85175 6.91058 6.91426 Beta virt. eigenvalues -- 6.93815 6.96703 6.97667 6.99327 7.03125 Beta virt. eigenvalues -- 7.05834 7.07025 7.08865 7.10946 7.14325 Beta virt. eigenvalues -- 7.15464 7.21736 7.24235 7.27166 7.35425 Beta virt. eigenvalues -- 7.39562 7.41539 7.42684 7.50010 7.61127 Beta virt. eigenvalues -- 7.73483 7.79393 7.82154 7.93130 8.19868 Beta virt. eigenvalues -- 8.36844 8.37553 13.55373 15.15023 15.40928 Beta virt. eigenvalues -- 15.48880 17.11181 17.45430 17.49959 18.15007 Beta virt. eigenvalues -- 18.75976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344375 0.364143 -0.009801 -0.004181 -0.019870 0.009794 2 C 0.364143 6.465844 0.300345 0.591730 -0.332582 -0.290900 3 H -0.009801 0.300345 0.446164 -0.058261 0.041697 0.017771 4 H -0.004181 0.591730 -0.058261 0.536091 -0.140629 -0.100994 5 C -0.019870 -0.332582 0.041697 -0.140629 5.990326 0.281055 6 H 0.009794 -0.290900 0.017771 -0.100994 0.281055 1.072562 7 C 0.015913 0.036114 -0.054691 0.007175 -0.170049 -0.143595 8 H -0.000119 0.015425 -0.011699 0.007007 -0.105744 -0.087594 9 C -0.002274 -0.021530 -0.025124 0.016786 0.083208 -0.024158 10 H -0.002825 0.012891 0.001774 0.002437 -0.001261 0.004282 11 H -0.000209 -0.002239 -0.000513 0.000332 0.002905 0.001674 12 C 0.000613 -0.012473 0.001628 -0.002310 -0.080088 0.014605 13 H 0.000006 0.000725 0.000061 -0.000069 -0.008996 0.000680 14 H 0.000148 -0.000323 0.005649 -0.002036 -0.019913 0.005038 15 H 0.000196 -0.002684 -0.001546 -0.000155 0.000306 0.000077 16 O -0.001938 0.067949 0.007737 0.022122 -0.092992 -0.176338 17 O -0.000145 -0.001917 -0.002078 -0.005353 -0.074064 -0.024240 18 O 0.000407 0.000258 0.006633 -0.002618 0.043924 0.037777 19 O -0.000484 -0.001896 -0.000980 0.001909 0.002530 -0.063241 20 H -0.000251 -0.000216 -0.000659 0.000712 0.017775 -0.007887 7 8 9 10 11 12 1 H 0.015913 -0.000119 -0.002274 -0.002825 -0.000209 0.000613 2 C 0.036114 0.015425 -0.021530 0.012891 -0.002239 -0.012473 3 H -0.054691 -0.011699 -0.025124 0.001774 -0.000513 0.001628 4 H 0.007175 0.007007 0.016786 0.002437 0.000332 -0.002310 5 C -0.170049 -0.105744 0.083208 -0.001261 0.002905 -0.080088 6 H -0.143595 -0.087594 -0.024158 0.004282 0.001674 0.014605 7 C 5.736791 0.480157 -0.173652 0.014255 -0.145803 0.044842 8 H 0.480157 0.557925 -0.087223 -0.009206 -0.040778 0.014503 9 C -0.173652 -0.087223 5.702745 0.372968 0.506369 -0.019040 10 H 0.014255 -0.009206 0.372968 0.472433 -0.025188 -0.014581 11 H -0.145803 -0.040778 0.506369 -0.025188 0.560738 -0.105471 12 C 0.044842 0.014503 -0.019040 -0.014581 -0.105471 5.925201 13 H -0.001904 0.002796 0.019211 0.003860 -0.005223 0.399816 14 H -0.009451 0.000191 0.020747 -0.005951 0.004381 0.327430 15 H -0.006669 0.000212 -0.034047 -0.008256 -0.011968 0.446676 16 O 0.124495 0.021138 -0.001568 -0.001177 -0.000262 -0.009495 17 O 0.013064 0.004175 0.001941 0.000059 -0.000426 0.004807 18 O -0.202912 -0.061255 0.063425 -0.004523 0.012104 -0.002902 19 O -0.053339 0.047493 -0.019725 0.000823 -0.008528 -0.002271 20 H -0.004719 0.001727 0.011319 0.000424 0.000020 0.000989 13 14 15 16 17 18 1 H 0.000006 0.000148 0.000196 -0.001938 -0.000145 0.000407 2 C 0.000725 -0.000323 -0.002684 0.067949 -0.001917 0.000258 3 H 0.000061 0.005649 -0.001546 0.007737 -0.002078 0.006633 4 H -0.000069 -0.002036 -0.000155 0.022122 -0.005353 -0.002618 5 C -0.008996 -0.019913 0.000306 -0.092992 -0.074064 0.043924 6 H 0.000680 0.005038 0.000077 -0.176338 -0.024240 0.037777 7 C -0.001904 -0.009451 -0.006669 0.124495 0.013064 -0.202912 8 H 0.002796 0.000191 0.000212 0.021138 0.004175 -0.061255 9 C 0.019211 0.020747 -0.034047 -0.001568 0.001941 0.063425 10 H 0.003860 -0.005951 -0.008256 -0.001177 0.000059 -0.004523 11 H -0.005223 0.004381 -0.011968 -0.000262 -0.000426 0.012104 12 C 0.399816 0.327430 0.446676 -0.009495 0.004807 -0.002902 13 H 0.349329 0.007096 -0.008678 0.003427 0.002941 -0.006027 14 H 0.007096 0.359206 -0.006593 -0.006876 0.003774 -0.002162 15 H -0.008678 -0.006593 0.408502 0.000445 0.000419 0.003230 16 O 0.003427 -0.006876 0.000445 8.552275 -0.244692 -0.000536 17 O 0.002941 0.003774 0.000419 -0.244692 8.716033 -0.015768 18 O -0.006027 -0.002162 0.003230 -0.000536 -0.015768 8.755176 19 O 0.000755 -0.000682 -0.000592 0.005979 -0.001255 -0.172241 20 H 0.000042 0.000004 0.000018 -0.008790 -0.001678 0.022694 19 20 1 H -0.000484 -0.000251 2 C -0.001896 -0.000216 3 H -0.000980 -0.000659 4 H 0.001909 0.000712 5 C 0.002530 0.017775 6 H -0.063241 -0.007887 7 C -0.053339 -0.004719 8 H 0.047493 0.001727 9 C -0.019725 0.011319 10 H 0.000823 0.000424 11 H -0.008528 0.000020 12 C -0.002271 0.000989 13 H 0.000755 0.000042 14 H -0.000682 0.000004 15 H -0.000592 0.000018 16 O 0.005979 -0.008790 17 O -0.001255 -0.001678 18 O -0.172241 0.022694 19 O 8.547447 0.175661 20 H 0.175661 0.512799 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000674 -0.004883 0.005422 -0.006694 0.008755 0.002194 2 C -0.004883 0.062713 -0.019887 0.042500 -0.062786 -0.052887 3 H 0.005422 -0.019887 0.002654 -0.012043 0.021510 0.005191 4 H -0.006694 0.042500 -0.012043 0.045813 -0.060625 -0.026301 5 C 0.008755 -0.062786 0.021510 -0.060625 0.044404 0.030333 6 H 0.002194 -0.052887 0.005191 -0.026301 0.030333 0.097886 7 C -0.001741 0.007218 0.000841 -0.000117 0.019710 -0.009366 8 H -0.000991 0.010512 -0.001720 0.003624 -0.009306 -0.015143 9 C -0.001338 0.002210 0.001695 0.000574 0.000377 0.000501 10 H 0.000152 0.001137 -0.001211 0.000662 -0.002360 -0.000572 11 H -0.000119 0.000233 0.000223 -0.000027 0.002474 0.000726 12 C -0.000004 0.001434 -0.000724 0.000807 -0.005078 -0.001319 13 H -0.000046 0.000011 0.000025 -0.000056 0.001390 -0.000063 14 H 0.000059 -0.001341 0.000517 -0.000478 0.003539 0.000682 15 H 0.000013 0.000290 -0.000019 0.000130 -0.001898 -0.000260 16 O 0.000209 0.021291 -0.003909 0.019377 -0.014484 -0.027620 17 O -0.000089 -0.005806 0.000186 -0.002925 -0.002558 0.013777 18 O 0.000184 -0.001327 0.000070 -0.000398 -0.000252 0.002360 19 O -0.000064 0.000283 0.000023 0.000072 0.001321 -0.000665 20 H -0.000075 0.000782 0.000034 0.000182 -0.000025 -0.003359 7 8 9 10 11 12 1 H -0.001741 -0.000991 -0.001338 0.000152 -0.000119 -0.000004 2 C 0.007218 0.010512 0.002210 0.001137 0.000233 0.001434 3 H 0.000841 -0.001720 0.001695 -0.001211 0.000223 -0.000724 4 H -0.000117 0.003624 0.000574 0.000662 -0.000027 0.000807 5 C 0.019710 -0.009306 0.000377 -0.002360 0.002474 -0.005078 6 H -0.009366 -0.015143 0.000501 -0.000572 0.000726 -0.001319 7 C 0.007463 -0.000759 -0.001925 -0.001458 0.001001 0.001292 8 H -0.000759 0.018087 -0.001540 0.001262 -0.002454 0.000882 9 C -0.001925 -0.001540 0.002729 0.000681 -0.003152 -0.002358 10 H -0.001458 0.001262 0.000681 -0.000646 0.001066 0.000703 11 H 0.001001 -0.002454 -0.003152 0.001066 0.000914 -0.000040 12 C 0.001292 0.000882 -0.002358 0.000703 -0.000040 0.002251 13 H 0.000279 0.000181 -0.000897 0.000066 -0.000259 0.001029 14 H -0.000615 -0.000563 0.000139 0.000476 0.000114 -0.000827 15 H 0.000044 0.000362 0.000130 0.000001 -0.000397 0.000641 16 O -0.011791 -0.004221 0.002264 -0.000202 0.000940 -0.001300 17 O 0.001827 0.002916 0.000380 0.000184 -0.000660 0.001214 18 O -0.003643 -0.001344 0.001161 -0.000096 -0.000388 0.000124 19 O -0.000805 0.000158 -0.000518 0.000036 -0.000048 0.000088 20 H 0.000972 0.001001 0.000116 0.000021 -0.000081 -0.000029 13 14 15 16 17 18 1 H -0.000046 0.000059 0.000013 0.000209 -0.000089 0.000184 2 C 0.000011 -0.001341 0.000290 0.021291 -0.005806 -0.001327 3 H 0.000025 0.000517 -0.000019 -0.003909 0.000186 0.000070 4 H -0.000056 -0.000478 0.000130 0.019377 -0.002925 -0.000398 5 C 0.001390 0.003539 -0.001898 -0.014484 -0.002558 -0.000252 6 H -0.000063 0.000682 -0.000260 -0.027620 0.013777 0.002360 7 C 0.000279 -0.000615 0.000044 -0.011791 0.001827 -0.003643 8 H 0.000181 -0.000563 0.000362 -0.004221 0.002916 -0.001344 9 C -0.000897 0.000139 0.000130 0.002264 0.000380 0.001161 10 H 0.000066 0.000476 0.000001 -0.000202 0.000184 -0.000096 11 H -0.000259 0.000114 -0.000397 0.000940 -0.000660 -0.000388 12 C 0.001029 -0.000827 0.000641 -0.001300 0.001214 0.000124 13 H 0.000575 -0.000078 -0.000562 -0.002770 0.001509 -0.000122 14 H -0.000078 0.000548 -0.001227 0.002580 -0.001247 0.000476 15 H -0.000562 -0.001227 0.002701 -0.000106 0.000385 -0.000145 16 O -0.002770 0.002580 -0.000106 0.458655 -0.151002 0.004770 17 O 0.001509 -0.001247 0.000385 -0.151002 0.841694 -0.003603 18 O -0.000122 0.000476 -0.000145 0.004770 -0.003603 0.009167 19 O -0.000089 -0.000024 0.000027 -0.000170 -0.000581 0.000823 20 H 0.000022 -0.000064 0.000017 -0.001358 0.000733 -0.000492 19 20 1 H -0.000064 -0.000075 2 C 0.000283 0.000782 3 H 0.000023 0.000034 4 H 0.000072 0.000182 5 C 0.001321 -0.000025 6 H -0.000665 -0.003359 7 C -0.000805 0.000972 8 H 0.000158 0.001001 9 C -0.000518 0.000116 10 H 0.000036 0.000021 11 H -0.000048 -0.000081 12 C 0.000088 -0.000029 13 H -0.000089 0.000022 14 H -0.000024 -0.000064 15 H 0.000027 0.000017 16 O -0.000170 -0.001358 17 O -0.000581 0.000733 18 O 0.000823 -0.000492 19 O -0.001222 -0.000471 20 H -0.000471 0.001333 Mulliken charges and spin densities: 1 2 1 H 0.306502 0.000271 2 C -1.188664 0.001696 3 H 0.335893 -0.001124 4 H 0.130305 0.004077 5 C 0.582461 -0.025560 6 H 0.473630 0.016096 7 C 0.493978 0.008428 8 H 0.250867 0.000942 9 C -0.390380 0.001228 10 H 0.186763 -0.000096 11 H 0.258083 0.000066 12 C -0.932482 -0.001215 13 H 0.240152 0.000144 14 H 0.320323 0.002668 15 H 0.221106 0.000125 16 O -0.260905 0.291156 17 O -0.375597 0.696334 18 O -0.474685 0.007325 19 O -0.457363 -0.001824 20 H 0.280014 -0.000739 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.415964 0.004921 5 C 1.056091 -0.009464 7 C 0.744845 0.009369 9 C 0.054466 0.001199 12 C -0.150902 0.001723 16 O -0.260905 0.291156 17 O -0.375597 0.696334 18 O -0.474685 0.007325 19 O -0.177349 -0.002563 Electronic spatial extent (au): = 1224.6601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2226 Y= 1.9551 Z= -1.9273 Tot= 3.5322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4508 YY= -56.4019 ZZ= -56.2718 XY= -2.4127 XZ= -0.7430 YZ= -4.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9241 YY= -1.0271 ZZ= -0.8970 XY= -2.4127 XZ= -0.7430 YZ= -4.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.9013 YYY= 9.5213 ZZZ= -2.3713 XYY= 2.2988 XXY= 1.4513 XXZ= 4.0612 XZZ= -0.0104 YZZ= -2.1121 YYZ= -0.4586 XYZ= 4.9425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -617.2691 YYYY= -552.1858 ZZZZ= -342.3975 XXXY= 0.3035 XXXZ= -11.1547 YYYX= -7.7462 YYYZ= 3.8709 ZZZX= -4.4636 ZZZY= 4.4703 XXYY= -207.4928 XXZZ= -174.1771 YYZZ= -150.5352 XXYZ= -7.5671 YYXZ= -5.0079 ZZXY= 3.7374 N-N= 5.157238938779D+02 E-N=-2.198036144405D+03 KE= 4.946842425209D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.51323 -0.18313 -0.17120 2 C(13) 0.00142 1.60056 0.57112 0.53389 3 H(1) -0.00014 -0.62446 -0.22282 -0.20830 4 H(1) -0.00013 -0.58732 -0.20957 -0.19591 5 C(13) -0.00988 -11.11141 -3.96483 -3.70637 6 H(1) 0.00240 10.70775 3.82079 3.57172 7 C(13) 0.00810 9.10988 3.25063 3.03873 8 H(1) 0.00132 5.89443 2.10328 1.96617 9 C(13) -0.00048 -0.53820 -0.19204 -0.17953 10 H(1) 0.00004 0.16552 0.05906 0.05521 11 H(1) 0.00020 0.91598 0.32684 0.30554 12 C(13) 0.00011 0.12318 0.04396 0.04109 13 H(1) -0.00003 -0.13508 -0.04820 -0.04506 14 H(1) 0.00028 1.23639 0.44117 0.41242 15 H(1) 0.00012 0.54653 0.19502 0.18230 16 O(17) 0.04175 -25.30612 -9.02985 -8.44121 17 O(17) 0.04013 -24.32459 -8.67962 -8.11381 18 O(17) 0.00079 -0.48157 -0.17184 -0.16063 19 O(17) -0.00009 0.05176 0.01847 0.01727 20 H(1) 0.00021 0.92660 0.33064 0.30908 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000648 -0.001993 0.002641 2 Atom 0.001960 -0.004656 0.002696 3 Atom 0.004119 -0.002897 -0.001222 4 Atom -0.002288 0.001233 0.001056 5 Atom -0.008277 -0.003738 0.012015 6 Atom -0.009107 -0.009731 0.018838 7 Atom -0.011927 0.016119 -0.004192 8 Atom -0.002636 -0.001897 0.004532 9 Atom 0.001580 -0.000268 -0.001311 10 Atom 0.002109 -0.001511 -0.000598 11 Atom 0.000440 0.000392 -0.000832 12 Atom 0.002785 0.001044 -0.003829 13 Atom 0.001505 0.001816 -0.003321 14 Atom 0.008229 -0.003388 -0.004841 15 Atom 0.002065 -0.000503 -0.001562 16 Atom -0.443281 1.121892 -0.678611 17 Atom -0.777613 2.101679 -1.324066 18 Atom -0.020475 0.014167 0.006308 19 Atom -0.004041 -0.001223 0.005264 20 Atom -0.003763 0.002439 0.001324 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000832 -0.002870 -0.001312 2 Atom 0.003859 -0.008356 -0.004068 3 Atom 0.002938 -0.004891 -0.001879 4 Atom 0.003389 -0.003499 -0.005510 5 Atom 0.000708 -0.009636 0.003545 6 Atom 0.001042 0.000726 -0.001482 7 Atom -0.009854 -0.007869 0.018252 8 Atom -0.001252 -0.001767 0.002501 9 Atom -0.003336 -0.002681 0.001905 10 Atom -0.001418 -0.002350 0.000960 11 Atom -0.002051 -0.001255 0.001278 12 Atom -0.004844 0.000013 0.000959 13 Atom -0.004915 0.001101 -0.001422 14 Atom -0.004090 0.002479 -0.000739 15 Atom -0.001885 0.000283 -0.000112 16 Atom -0.920487 0.196501 -0.424655 17 Atom -1.619573 0.357776 -0.753848 18 Atom -0.009517 -0.007636 0.035403 19 Atom 0.003422 0.002935 0.000089 20 Atom 0.009402 0.009363 0.012404 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.279 -0.456 -0.427 -0.5900 0.7971 -0.1285 1 H(1) Bbb -0.0023 -1.211 -0.432 -0.404 0.6416 0.5596 0.5246 Bcc 0.0047 2.490 0.888 0.830 -0.4901 -0.2271 0.8416 Baa -0.0065 -0.871 -0.311 -0.290 -0.1766 0.9494 0.2598 2 C(13) Bbb -0.0060 -0.810 -0.289 -0.270 0.7329 -0.0494 0.6785 Bcc 0.0125 1.680 0.600 0.561 -0.6570 -0.3103 0.6871 Baa -0.0042 -2.235 -0.798 -0.746 0.3110 0.4831 0.8185 3 H(1) Bbb -0.0039 -2.099 -0.749 -0.700 -0.4831 0.8220 -0.3016 Bcc 0.0081 4.334 1.547 1.446 0.8185 0.3016 -0.4890 Baa -0.0045 -2.405 -0.858 -0.802 0.7327 0.1936 0.6524 4 H(1) Bbb -0.0043 -2.287 -0.816 -0.763 -0.5489 0.7348 0.3984 Bcc 0.0088 4.692 1.674 1.565 0.4023 0.6500 -0.6447 Baa -0.0126 -1.688 -0.602 -0.563 0.8956 -0.2255 0.3834 5 C(13) Bbb -0.0037 -0.502 -0.179 -0.167 0.2655 0.9626 -0.0542 Bcc 0.0163 2.190 0.782 0.731 -0.3568 0.1503 0.9220 Baa -0.0106 -5.654 -2.017 -1.886 -0.5902 0.8054 0.0551 6 H(1) Bbb -0.0083 -4.447 -1.587 -1.483 0.8069 0.5906 0.0107 Bcc 0.0189 10.101 3.604 3.369 0.0240 -0.0508 0.9984 Baa -0.0170 -2.283 -0.815 -0.761 0.7423 -0.1402 0.6552 7 C(13) Bbb -0.0135 -1.814 -0.647 -0.605 0.6076 0.5531 -0.5700 Bcc 0.0305 4.096 1.462 1.366 -0.2825 0.8212 0.4958 Baa -0.0036 -1.907 -0.680 -0.636 0.7879 0.6156 -0.0182 8 H(1) Bbb -0.0023 -1.241 -0.443 -0.414 -0.5682 0.7151 -0.4072 Bcc 0.0059 3.148 1.123 1.050 -0.2377 0.3312 0.9132 Baa -0.0029 -0.394 -0.140 -0.131 0.6341 0.2780 0.7216 9 C(13) Bbb -0.0027 -0.367 -0.131 -0.122 0.2736 0.7921 -0.5456 Bcc 0.0057 0.760 0.271 0.254 0.7232 -0.5434 -0.4262 Baa -0.0021 -1.132 -0.404 -0.378 -0.0802 0.7829 -0.6169 10 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.5611 0.5470 0.6213 Bcc 0.0040 2.133 0.761 0.711 0.8239 -0.2963 -0.4832 Baa -0.0017 -0.882 -0.315 -0.294 0.4159 0.7440 -0.5229 11 H(1) Bbb -0.0016 -0.854 -0.305 -0.285 0.6363 0.1728 0.7519 Bcc 0.0033 1.735 0.619 0.579 0.6498 -0.6454 -0.4015 Baa -0.0043 -0.576 -0.206 -0.192 -0.2850 -0.4141 0.8645 12 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 0.5801 0.6435 0.4994 Bcc 0.0069 0.922 0.329 0.308 0.7631 -0.6438 -0.0568 Baa -0.0037 -1.983 -0.708 -0.662 0.1711 0.3851 0.9069 13 H(1) Bbb -0.0032 -1.693 -0.604 -0.565 0.7101 0.5898 -0.3845 Bcc 0.0069 3.677 1.312 1.226 -0.6830 0.7098 -0.1725 Baa -0.0053 -2.825 -1.008 -0.942 -0.1850 -0.0160 0.9826 14 H(1) Bbb -0.0047 -2.497 -0.891 -0.833 0.2890 0.9548 0.0700 Bcc 0.0100 5.323 1.899 1.775 0.9393 -0.2969 0.1720 Baa -0.0016 -0.850 -0.303 -0.284 -0.2102 -0.2671 0.9405 15 H(1) Bbb -0.0015 -0.794 -0.283 -0.265 0.4210 0.8435 0.3336 Bcc 0.0031 1.644 0.587 0.548 0.8824 -0.4660 0.0649 Baa -0.8689 62.872 22.434 20.972 0.9078 0.4194 -0.0014 16 O(17) Bbb -0.7730 55.931 19.958 18.657 -0.0817 0.1800 0.9803 Bcc 1.6419 -118.804 -42.392 -39.629 -0.4114 0.8898 -0.1977 Baa -1.5150 109.621 39.116 36.566 0.8270 0.2672 -0.4947 17 O(17) Bbb -1.4753 106.754 38.092 35.609 0.3922 0.3563 0.8481 Bcc 2.9903 -216.375 -77.208 -72.175 -0.4029 0.8953 -0.1899 Baa -0.0255 1.847 0.659 0.616 -0.2160 -0.6782 0.7024 18 O(17) Bbb -0.0225 1.628 0.581 0.543 0.9606 -0.0186 0.2775 Bcc 0.0480 -3.475 -1.240 -1.159 -0.1751 0.7346 0.6555 Baa -0.0068 0.494 0.176 0.165 0.8374 -0.5088 -0.1996 19 O(17) Bbb 0.0005 -0.039 -0.014 -0.013 0.4447 0.8466 -0.2925 Bcc 0.0063 -0.454 -0.162 -0.151 0.3178 0.1562 0.9352 Baa -0.0109 -5.830 -2.080 -1.945 0.7555 0.0727 -0.6511 20 H(1) Bbb -0.0104 -5.543 -1.978 -1.849 -0.4588 0.7681 -0.4466 Bcc 0.0213 11.373 4.058 3.794 0.4676 0.6362 0.6137 --------------------------------------------------------------------------------- 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 -0.000974771 -0.000145250 0.003915421 2 6 -0.000661169 -0.000951497 -0.000009518 3 1 -0.003126644 -0.000665534 -0.001367703 4 1 0.001210796 -0.003921510 -0.000306499 5 6 0.000002263 -0.000061205 0.005265044 6 1 0.002805821 -0.000772597 0.000936852 7 6 -0.002759913 -0.002291302 0.003004714 8 1 0.000614704 0.000672363 0.003177494 9 6 -0.000956363 0.000722914 -0.000322688 10 1 -0.002744480 -0.001792041 0.002055899 11 1 -0.000754813 0.003741294 0.001402483 12 6 -0.000254214 0.000086588 -0.000892749 13 1 0.002054695 0.002248906 -0.002347096 14 1 -0.000116583 -0.003081439 -0.001907386 15 1 -0.003952234 0.001498195 -0.001011939 16 8 -0.016148436 -0.008168228 -0.000011493 17 8 0.018861496 0.007018600 -0.008086650 18 8 -0.009631666 0.007518620 -0.008814209 19 8 0.011756558 0.003836588 0.013697130 20 1 0.004774952 -0.005493466 -0.008377107 ------------------------------------------------------------------- Cartesian Forces: Max 0.018861496 RMS 0.005300782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021668725 RMS 0.003946487 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 --- 0.00230 0.00274 0.00301 0.00474 0.00606 Eigenvalues --- 0.00766 0.01341 0.03101 0.03676 0.03914 Eigenvalues --- 0.04639 0.04679 0.04688 0.05349 0.05570 Eigenvalues --- 0.05593 0.05763 0.07710 0.07861 0.08985 Eigenvalues --- 0.12664 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17106 0.17725 Eigenvalues --- 0.19706 0.20052 0.21976 0.25000 0.25000 Eigenvalues --- 0.27889 0.28766 0.28955 0.30171 0.33535 Eigenvalues --- 0.33963 0.34029 0.34099 0.34154 0.34283 Eigenvalues --- 0.34330 0.34330 0.34338 0.34525 0.35743 Eigenvalues --- 0.37979 0.41495 0.51264 0.60877 RFO step: Lambda=-4.03934863D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05614993 RMS(Int)= 0.00197816 Iteration 2 RMS(Cart)= 0.00184466 RMS(Int)= 0.00002912 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00002911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07071 -0.00397 0.00000 -0.01150 -0.01150 2.05921 R2 2.06777 -0.00335 0.00000 -0.00964 -0.00964 2.05812 R3 2.06777 -0.00409 0.00000 -0.01179 -0.01179 2.05599 R4 2.87623 -0.00694 0.00000 -0.02269 -0.02269 2.85354 R5 2.06453 -0.00302 0.00000 -0.00865 -0.00865 2.05588 R6 2.92381 -0.00772 0.00000 -0.02728 -0.02728 2.89653 R7 2.77786 -0.00846 0.00000 -0.02340 -0.02340 2.75445 R8 2.08121 -0.00326 0.00000 -0.00962 -0.00962 2.07160 R9 2.90493 -0.00798 0.00000 -0.02735 -0.02735 2.87758 R10 2.69571 -0.00962 0.00000 -0.02297 -0.02297 2.67275 R11 2.07392 -0.00384 0.00000 -0.01118 -0.01118 2.06274 R12 2.07282 -0.00406 0.00000 -0.01179 -0.01179 2.06103 R13 2.90097 -0.00645 0.00000 -0.02198 -0.02198 2.87898 R14 2.06763 -0.00380 0.00000 -0.01094 -0.01094 2.05669 R15 2.06855 -0.00356 0.00000 -0.01025 -0.01025 2.05830 R16 2.07163 -0.00434 0.00000 -0.01257 -0.01257 2.05906 R17 2.50253 -0.02167 0.00000 -0.03536 -0.03536 2.46717 R18 2.74396 -0.01740 0.00000 -0.04534 -0.04534 2.69861 R19 1.85311 -0.01106 0.00000 -0.02141 -0.02141 1.83170 A1 1.89043 0.00067 0.00000 0.00195 0.00192 1.89235 A2 1.88811 0.00061 0.00000 0.00532 0.00532 1.89343 A3 1.91604 -0.00067 0.00000 -0.00441 -0.00443 1.91161 A4 1.89268 0.00075 0.00000 0.00519 0.00519 1.89787 A5 1.94828 -0.00114 0.00000 -0.00772 -0.00774 1.94055 A6 1.92687 -0.00015 0.00000 0.00020 0.00020 1.92707 A7 1.93312 0.00094 0.00000 0.00828 0.00830 1.94142 A8 1.99841 -0.00227 0.00000 -0.01576 -0.01580 1.98261 A9 1.85207 0.00040 0.00000 -0.00287 -0.00297 1.84910 A10 1.89041 0.00056 0.00000 0.00487 0.00490 1.89531 A11 1.83970 0.00000 0.00000 0.00917 0.00916 1.84886 A12 1.94387 0.00055 0.00000 -0.00171 -0.00183 1.94204 A13 1.83418 0.00106 0.00000 0.00731 0.00732 1.84150 A14 2.04976 -0.00296 0.00000 -0.01826 -0.01828 2.03149 A15 1.95403 0.00029 0.00000 -0.00185 -0.00191 1.95212 A16 1.89289 0.00052 0.00000 0.00343 0.00345 1.89634 A17 1.89271 -0.00023 0.00000 0.00797 0.00795 1.90066 A18 1.83596 0.00142 0.00000 0.00330 0.00320 1.83916 A19 1.87945 0.00090 0.00000 -0.00042 -0.00050 1.87895 A20 1.85492 0.00082 0.00000 0.00474 0.00478 1.85970 A21 2.03678 -0.00304 0.00000 -0.01555 -0.01558 2.02120 A22 1.85095 -0.00026 0.00000 0.00571 0.00569 1.85664 A23 1.92336 0.00065 0.00000 -0.00109 -0.00118 1.92218 A24 1.90862 0.00115 0.00000 0.00863 0.00865 1.91727 A25 1.94115 -0.00048 0.00000 -0.00315 -0.00316 1.93799 A26 1.95872 -0.00090 0.00000 -0.00636 -0.00637 1.95234 A27 1.91393 -0.00003 0.00000 0.00086 0.00086 1.91479 A28 1.88007 0.00053 0.00000 0.00128 0.00126 1.88133 A29 1.88517 0.00045 0.00000 0.00440 0.00440 1.88958 A30 1.88231 0.00052 0.00000 0.00357 0.00357 1.88588 A31 1.96748 -0.00232 0.00000 -0.00913 -0.00913 1.95835 A32 1.90457 -0.00339 0.00000 -0.01336 -0.01336 1.89121 A33 1.73718 -0.00075 0.00000 -0.00454 -0.00454 1.73264 D1 -1.20006 0.00008 0.00000 -0.00172 -0.00170 -1.20175 D2 0.94357 -0.00013 0.00000 -0.00049 -0.00051 0.94306 D3 3.09506 -0.00059 0.00000 -0.01494 -0.01491 3.08016 D4 2.98663 0.00041 0.00000 0.00375 0.00375 2.99039 D5 -1.15293 0.00020 0.00000 0.00499 0.00494 -1.14798 D6 0.99857 -0.00026 0.00000 -0.00946 -0.00945 0.98912 D7 0.88001 0.00032 0.00000 0.00220 0.00221 0.88221 D8 3.02363 0.00012 0.00000 0.00343 0.00340 3.02703 D9 -1.10806 -0.00035 0.00000 -0.01102 -0.01100 -1.11906 D10 -1.22253 -0.00002 0.00000 -0.01056 -0.01053 -1.23306 D11 0.88283 -0.00037 0.00000 -0.01189 -0.01190 0.87092 D12 3.00959 -0.00052 0.00000 -0.02348 -0.02345 2.98614 D13 0.94402 0.00004 0.00000 -0.00713 -0.00712 0.93690 D14 3.04937 -0.00031 0.00000 -0.00846 -0.00849 3.04088 D15 -1.10706 -0.00047 0.00000 -0.02006 -0.02004 -1.12709 D16 2.95937 0.00067 0.00000 0.00588 0.00587 2.96524 D17 -1.21846 0.00032 0.00000 0.00454 0.00450 -1.21397 D18 0.90830 0.00016 0.00000 -0.00705 -0.00705 0.90125 D19 2.70599 0.00110 0.00000 0.00694 0.00696 2.71295 D20 0.65458 -0.00016 0.00000 -0.00547 -0.00547 0.64912 D21 -1.39178 -0.00110 0.00000 -0.01572 -0.01574 -1.40752 D22 -1.07810 0.00006 0.00000 -0.02630 -0.02631 -1.10441 D23 -3.05545 -0.00044 0.00000 -0.03488 -0.03487 -3.09032 D24 1.09439 -0.00056 0.00000 -0.03949 -0.03947 1.05492 D25 0.99627 -0.00012 0.00000 -0.02623 -0.02625 0.97003 D26 -0.98107 -0.00061 0.00000 -0.03481 -0.03481 -1.01589 D27 -3.11442 -0.00073 0.00000 -0.03942 -0.03941 3.12935 D28 3.01848 0.00057 0.00000 -0.01380 -0.01381 3.00467 D29 1.04113 0.00008 0.00000 -0.02238 -0.02238 1.01875 D30 -1.09221 -0.00004 0.00000 -0.02699 -0.02698 -1.11919 D31 1.03823 0.00136 0.00000 0.01589 0.01591 1.05414 D32 -0.97748 0.00004 0.00000 0.00320 0.00322 -0.97426 D33 -2.99981 -0.00117 0.00000 -0.00610 -0.00614 -3.00595 D34 0.98875 -0.00008 0.00000 -0.00425 -0.00427 0.98448 D35 -1.11883 0.00021 0.00000 0.00075 0.00072 -1.11811 D36 3.07274 0.00016 0.00000 -0.00021 -0.00023 3.07251 D37 3.13875 -0.00065 0.00000 -0.01769 -0.01767 3.12107 D38 1.03117 -0.00036 0.00000 -0.01269 -0.01269 1.01848 D39 -1.06044 -0.00041 0.00000 -0.01365 -0.01364 -1.07408 D40 -1.11634 0.00007 0.00000 -0.00638 -0.00636 -1.12271 D41 3.05926 0.00036 0.00000 -0.00138 -0.00137 3.05789 D42 0.96765 0.00031 0.00000 -0.00234 -0.00233 0.96532 D43 -1.71214 0.00147 0.00000 0.14591 0.14591 -1.56623 Item Value Threshold Converged? Maximum Force 0.021669 0.000450 NO RMS Force 0.003946 0.000300 NO Maximum Displacement 0.184272 0.001800 NO RMS Displacement 0.056165 0.001200 NO Predicted change in Energy=-2.106351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.028985 1.813959 -1.993782 2 6 0 0.810590 1.960180 -0.936264 3 1 0 1.741299 1.873204 -0.377353 4 1 0 0.414469 2.964483 -0.801477 5 6 0 -0.196948 0.931260 -0.481976 6 1 0 -1.172742 1.111578 -0.927945 7 6 0 0.220241 -0.511951 -0.786117 8 1 0 0.141374 -0.616730 -1.874485 9 6 0 1.625092 -0.914923 -0.358589 10 1 0 2.331208 -0.303202 -0.923113 11 1 0 1.769901 -1.941986 -0.695766 12 6 0 1.919130 -0.813701 1.132829 13 1 0 1.210007 -1.402395 1.711706 14 1 0 1.866004 0.214667 1.487805 15 1 0 2.921382 -1.189742 1.336123 16 8 0 -0.366517 1.142008 0.950298 17 8 0 -1.522849 0.713127 1.378629 18 8 0 -0.642170 -1.449709 -0.171901 19 8 0 -1.962634 -1.243189 -0.674929 20 1 0 -2.277689 -0.596117 -0.025642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089689 0.000000 3 H 1.767412 1.089112 0.000000 4 H 1.767181 1.087982 1.769534 0.000000 5 C 2.137200 1.510029 2.157546 2.147069 0.000000 6 H 2.544985 2.157267 3.061840 2.443050 1.087923 7 C 2.742695 2.546073 2.858263 3.481889 1.532777 8 H 2.590431 2.822866 3.316765 3.748468 2.109458 9 C 3.236664 3.043573 2.790610 4.087976 2.596814 10 H 2.706379 2.726784 2.320040 3.790310 2.847819 11 H 4.042391 4.025546 3.828561 5.091347 3.488516 12 C 4.180030 3.633789 3.087350 4.503356 3.182808 13 H 4.910025 4.298627 3.921223 5.100842 3.498244 14 H 3.921707 3.168095 2.499022 3.861250 2.940972 15 H 4.867408 4.420542 3.702733 5.302031 4.186659 16 O 3.326643 2.369411 2.596189 2.645765 1.457594 17 O 4.369994 3.515510 3.883802 3.684381 2.295092 18 O 4.094330 3.784456 4.094495 4.582351 2.442004 19 O 4.476083 4.245073 4.849699 4.834371 2.807688 20 H 4.540500 4.111127 4.730066 4.530730 2.621185 6 7 8 9 10 6 H 0.000000 7 C 2.143913 0.000000 8 H 2.368519 1.096241 0.000000 9 C 3.501249 1.522752 2.142027 0.000000 10 H 3.778795 2.125682 2.408066 1.091554 0.000000 11 H 4.247035 2.110595 2.407859 1.090650 1.747102 12 C 4.184872 2.580625 3.499021 1.523493 2.158081 13 H 4.354918 2.830485 3.823613 2.167036 3.067179 14 H 3.984253 2.899522 3.869181 2.177885 2.509408 15 H 5.213821 3.501352 4.285416 2.151265 2.497680 16 O 2.044193 2.468806 3.366083 3.148120 3.588318 17 O 2.366775 3.037319 3.888562 3.946898 4.602684 18 O 2.722737 1.414357 2.050997 2.336948 3.274107 19 O 2.496573 2.304781 2.501647 3.616574 4.402528 20 H 2.225148 2.612482 3.044752 3.929910 4.704593 11 12 13 14 15 11 H 0.000000 12 C 2.153847 0.000000 13 H 2.529933 1.088354 0.000000 14 H 3.070565 1.089206 1.759361 0.000000 15 H 2.453641 1.089608 1.764961 1.763291 0.000000 16 O 4.096929 3.013685 3.088553 2.476495 4.049222 17 O 4.711151 3.773438 3.472013 3.427055 4.834657 18 O 2.516914 2.943991 2.642116 3.437399 3.878224 19 O 3.797442 4.303549 3.973289 4.632627 5.282120 20 H 4.317802 4.359207 3.979006 4.485319 5.407137 16 17 18 19 20 16 O 0.000000 17 O 1.305568 0.000000 18 O 2.837660 2.803141 0.000000 19 O 3.298199 2.870137 1.428045 0.000000 20 H 2.761543 2.062980 1.850658 0.969296 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 1.178204 1.652602 -2.061762 2 6 0 0.969081 1.859310 -1.012496 3 1 0 1.887644 1.719218 -0.444356 4 1 0 0.656405 2.897374 -0.921063 5 6 0 -0.121112 0.935881 -0.523674 6 1 0 -1.077307 1.177231 -0.983041 7 6 0 0.177044 -0.547891 -0.766430 8 1 0 0.093421 -0.690218 -1.850171 9 6 0 1.542602 -1.046892 -0.313636 10 1 0 2.298466 -0.518697 -0.897733 11 1 0 1.603613 -2.095283 -0.608037 12 6 0 1.839044 -0.909287 1.174388 13 1 0 1.082029 -1.413719 1.771875 14 1 0 1.869453 0.133613 1.487129 15 1 0 2.806321 -1.357619 1.399374 16 8 0 -0.277508 1.218148 0.897749 17 8 0 -1.466584 0.903375 1.335384 18 8 0 -0.761548 -1.385909 -0.120538 19 8 0 -2.058904 -1.092537 -0.640263 20 1 0 -2.321847 -0.395833 -0.019780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7036607 1.5242725 1.2129472 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 522.5762910432 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 = 522.5630211811 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999062 0.018015 0.001060 0.039351 Ang= 4.96 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) = -497.863625665 A.U. after 16 cycles NFock= 16 Conv=0.87D-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 0.000286911 0.000236222 0.000041899 2 6 -0.000157633 0.000961521 -0.001459679 3 1 -0.000310768 0.000253450 -0.000122379 4 1 0.000312999 0.000116550 -0.000186154 5 6 0.002350534 0.001948387 0.002705787 6 1 0.000137821 0.001084099 -0.000058415 7 6 0.000834959 -0.003698902 0.001824293 8 1 -0.000427133 0.000114055 -0.000132169 9 6 0.001021053 0.000926933 -0.000953906 10 1 0.000322111 -0.000727486 -0.000055990 11 1 0.000159504 0.000081034 0.000141389 12 6 0.001033123 -0.000475268 0.000288500 13 1 0.000015787 0.000202741 0.000230710 14 1 0.000466603 -0.000535773 0.000238919 15 1 -0.000122222 0.000012640 0.000386479 16 8 -0.006529502 -0.001951958 -0.001061902 17 8 0.003670420 0.001635195 -0.000769005 18 8 -0.003532212 0.001393417 -0.005036408 19 8 0.003988251 -0.000162592 0.003168330 20 1 -0.003520605 -0.001414264 0.000809702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529502 RMS 0.001780044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009742352 RMS 0.001598654 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= -1.52D-03 DEPred=-2.11D-03 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D-01 6.2361D-01 Trust test= 7.19D-01 RLast= 2.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00274 0.00301 0.00474 0.00765 Eigenvalues --- 0.00818 0.01347 0.03211 0.03849 0.04046 Eigenvalues --- 0.04683 0.04708 0.05008 0.05409 0.05599 Eigenvalues --- 0.05624 0.05792 0.07614 0.07728 0.08830 Eigenvalues --- 0.12545 0.15628 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16166 0.16866 0.17388 Eigenvalues --- 0.19400 0.20140 0.22168 0.23388 0.25068 Eigenvalues --- 0.28106 0.28850 0.29671 0.31277 0.33569 Eigenvalues --- 0.33980 0.34053 0.34126 0.34192 0.34270 Eigenvalues --- 0.34319 0.34334 0.34491 0.35009 0.35422 Eigenvalues --- 0.36909 0.42311 0.50979 0.56876 RFO step: Lambda=-2.46171977D-03 EMin= 2.26424973D-03 Quartic linear search produced a step of -0.20895. Iteration 1 RMS(Cart)= 0.08386248 RMS(Int)= 0.01678194 Iteration 2 RMS(Cart)= 0.02786974 RMS(Int)= 0.00227976 Iteration 3 RMS(Cart)= 0.00211464 RMS(Int)= 0.00001966 Iteration 4 RMS(Cart)= 0.00000739 RMS(Int)= 0.00001912 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 -0.00001 0.00240 -0.01021 -0.00780 2.05141 R2 2.05812 -0.00035 0.00201 -0.00934 -0.00733 2.05080 R3 2.05599 -0.00003 0.00246 -0.01050 -0.00804 2.04795 R4 2.85354 0.00168 0.00474 -0.01565 -0.01091 2.84263 R5 2.05588 0.00008 0.00181 -0.00747 -0.00566 2.05021 R6 2.89653 0.00392 0.00570 -0.01296 -0.00726 2.88927 R7 2.75445 -0.00151 0.00489 -0.02407 -0.01918 2.73527 R8 2.07160 0.00015 0.00201 -0.00815 -0.00614 2.06545 R9 2.87758 0.00288 0.00571 -0.01622 -0.01051 2.86707 R10 2.67275 0.00153 0.00480 -0.01737 -0.01257 2.66018 R11 2.06274 -0.00017 0.00234 -0.01029 -0.00796 2.05478 R12 2.06103 -0.00010 0.00246 -0.01066 -0.00820 2.05283 R13 2.87898 0.00133 0.00459 -0.01579 -0.01120 2.86778 R14 2.05669 0.00000 0.00229 -0.00968 -0.00739 2.04930 R15 2.05830 -0.00045 0.00214 -0.01012 -0.00798 2.05032 R16 2.05906 -0.00004 0.00263 -0.01123 -0.00860 2.05046 R17 2.46717 -0.00404 0.00739 -0.03657 -0.02919 2.43798 R18 2.69861 -0.00206 0.00947 -0.04444 -0.03497 2.66364 R19 1.83170 0.00075 0.00447 -0.01777 -0.01330 1.81841 A1 1.89235 -0.00023 -0.00040 0.00061 0.00021 1.89256 A2 1.89343 -0.00037 -0.00111 0.00330 0.00219 1.89562 A3 1.91161 0.00044 0.00092 -0.00149 -0.00057 1.91105 A4 1.89787 -0.00031 -0.00109 0.00261 0.00152 1.89939 A5 1.94055 0.00001 0.00162 -0.00705 -0.00544 1.93511 A6 1.92707 0.00043 -0.00004 0.00226 0.00222 1.92929 A7 1.94142 -0.00077 -0.00173 -0.00382 -0.00557 1.93585 A8 1.98261 -0.00008 0.00330 -0.00938 -0.00612 1.97649 A9 1.84910 0.00095 0.00062 0.00820 0.00885 1.85795 A10 1.89531 0.00025 -0.00102 0.00140 0.00033 1.89564 A11 1.84886 -0.00093 -0.00191 -0.00373 -0.00563 1.84323 A12 1.94204 0.00051 0.00038 0.00786 0.00827 1.95031 A13 1.84150 -0.00140 -0.00153 -0.00692 -0.00848 1.83303 A14 2.03149 0.00152 0.00382 -0.00578 -0.00205 2.02944 A15 1.95212 0.00179 0.00040 0.01441 0.01482 1.96694 A16 1.89634 -0.00021 -0.00072 -0.00582 -0.00658 1.88976 A17 1.90066 -0.00019 -0.00166 -0.00024 -0.00185 1.89881 A18 1.83916 -0.00158 -0.00067 0.00406 0.00336 1.84253 A19 1.87895 -0.00029 0.00010 0.00461 0.00474 1.88368 A20 1.85970 -0.00091 -0.00100 -0.00175 -0.00276 1.85694 A21 2.02120 0.00249 0.00326 -0.00320 0.00006 2.02125 A22 1.85664 0.00016 -0.00119 0.00014 -0.00104 1.85560 A23 1.92218 -0.00073 0.00025 -0.00006 0.00019 1.92238 A24 1.91727 -0.00088 -0.00181 0.00051 -0.00130 1.91597 A25 1.93799 0.00019 0.00066 -0.00170 -0.00104 1.93695 A26 1.95234 0.00056 0.00133 -0.00285 -0.00152 1.95083 A27 1.91479 0.00037 -0.00018 0.00236 0.00218 1.91697 A28 1.88133 -0.00034 -0.00026 -0.00020 -0.00046 1.88087 A29 1.88958 -0.00030 -0.00092 0.00230 0.00138 1.89096 A30 1.88588 -0.00053 -0.00075 0.00025 -0.00050 1.88539 A31 1.95835 0.00155 0.00191 -0.00314 -0.00123 1.95711 A32 1.89121 0.00974 0.00279 0.01916 0.02195 1.91316 A33 1.73264 0.00491 0.00095 0.02024 0.02119 1.75382 D1 -1.20175 -0.00030 0.00036 -0.01075 -0.01041 -1.21217 D2 0.94306 -0.00061 0.00011 -0.01884 -0.01871 0.92435 D3 3.08016 0.00064 0.00311 -0.00904 -0.00593 3.07423 D4 2.99039 -0.00031 -0.00078 -0.00610 -0.00690 2.98349 D5 -1.14798 -0.00062 -0.00103 -0.01419 -0.01520 -1.16318 D6 0.98912 0.00063 0.00198 -0.00439 -0.00242 0.98670 D7 0.88221 -0.00022 -0.00046 -0.00622 -0.00670 0.87552 D8 3.02703 -0.00053 -0.00071 -0.01431 -0.01500 3.01203 D9 -1.11906 0.00072 0.00230 -0.00451 -0.00221 -1.12127 D10 -1.23306 0.00046 0.00220 -0.06635 -0.06419 -1.29724 D11 0.87092 0.00009 0.00249 -0.08245 -0.07996 0.79096 D12 2.98614 0.00059 0.00490 -0.06953 -0.06462 2.92151 D13 0.93690 -0.00039 0.00149 -0.07688 -0.07542 0.86148 D14 3.04088 -0.00077 0.00177 -0.09297 -0.09119 2.94968 D15 -1.12709 -0.00027 0.00419 -0.08006 -0.07586 -1.20295 D16 2.96524 -0.00108 -0.00123 -0.07612 -0.07736 2.88788 D17 -1.21397 -0.00145 -0.00094 -0.09221 -0.09313 -1.30710 D18 0.90125 -0.00096 0.00147 -0.07930 -0.07780 0.82345 D19 2.71295 -0.00068 -0.00145 -0.01318 -0.01467 2.69827 D20 0.64912 0.00019 0.00114 -0.01094 -0.00980 0.63932 D21 -1.40752 0.00017 0.00329 -0.01455 -0.01121 -1.41874 D22 -1.10441 0.00069 0.00550 -0.01999 -0.01451 -1.11891 D23 -3.09032 0.00107 0.00729 -0.02146 -0.01418 -3.10450 D24 1.05492 0.00126 0.00825 -0.01867 -0.01044 1.04448 D25 0.97003 -0.00029 0.00548 -0.03714 -0.03165 0.93838 D26 -1.01589 0.00010 0.00727 -0.03861 -0.03133 -1.04722 D27 3.12935 0.00028 0.00824 -0.03582 -0.02758 3.10177 D28 3.00467 -0.00142 0.00289 -0.03810 -0.03521 2.96946 D29 1.01875 -0.00104 0.00468 -0.03957 -0.03489 0.98387 D30 -1.11919 -0.00085 0.00564 -0.03678 -0.03114 -1.15033 D31 1.05414 -0.00145 -0.00333 -0.02465 -0.02801 1.02613 D32 -0.97426 -0.00065 -0.00067 -0.02438 -0.02507 -0.99933 D33 -3.00595 0.00051 0.00128 -0.01963 -0.01829 -3.02424 D34 0.98448 -0.00043 0.00089 -0.02973 -0.02883 0.95565 D35 -1.11811 -0.00050 -0.00015 -0.02635 -0.02650 -1.14461 D36 3.07251 -0.00045 0.00005 -0.02641 -0.02635 3.04616 D37 3.12107 0.00044 0.00369 -0.02599 -0.02230 3.09878 D38 1.01848 0.00037 0.00265 -0.02261 -0.01997 0.99852 D39 -1.07408 0.00043 0.00285 -0.02267 -0.01982 -1.09390 D40 -1.12271 -0.00031 0.00133 -0.02555 -0.02422 -1.14693 D41 3.05789 -0.00038 0.00029 -0.02218 -0.02189 3.03600 D42 0.96532 -0.00033 0.00049 -0.02223 -0.02175 0.94358 D43 -1.56623 -0.00489 -0.03049 -0.32376 -0.35425 -1.92048 Item Value Threshold Converged? Maximum Force 0.009742 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.540146 0.001800 NO RMS Displacement 0.100925 0.001200 NO Predicted change in Energy=-1.638321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.153957 1.789775 -1.915000 2 6 0 0.867609 1.946261 -0.879647 3 1 0 1.750279 1.832860 -0.258544 4 1 0 0.492856 2.957579 -0.773512 5 6 0 -0.190220 0.948337 -0.495034 6 1 0 -1.125654 1.160734 -1.001899 7 6 0 0.208074 -0.497718 -0.791557 8 1 0 0.122244 -0.598464 -1.876505 9 6 0 1.612229 -0.904417 -0.385589 10 1 0 2.313825 -0.318761 -0.974728 11 1 0 1.735808 -1.936528 -0.701106 12 6 0 1.936043 -0.776754 1.091520 13 1 0 1.218130 -1.321354 1.694867 14 1 0 1.925528 0.257924 1.417898 15 1 0 2.923671 -1.180818 1.288174 16 8 0 -0.454886 1.153658 0.913116 17 8 0 -1.641373 0.771328 1.245516 18 8 0 -0.647893 -1.433178 -0.180110 19 8 0 -1.969177 -1.227693 -0.625967 20 1 0 -2.372914 -0.881950 0.176157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085559 0.000000 3 H 1.761051 1.085236 0.000000 4 H 1.761765 1.083729 1.763888 0.000000 5 C 2.128645 1.504254 2.145657 2.140373 0.000000 6 H 2.534970 2.145949 3.045542 2.429072 1.084925 7 C 2.718353 2.532938 2.845012 3.467060 1.528934 8 H 2.601846 2.832829 3.343596 3.741577 2.097306 9 C 3.131738 2.987460 2.743698 4.039616 2.587180 10 H 2.583666 2.689034 2.336659 3.753774 2.847083 11 H 3.961997 3.982674 3.795307 5.049996 3.474837 12 C 4.029627 3.527302 2.944022 4.416603 3.164504 13 H 4.765960 4.174721 3.748074 4.992814 3.454072 14 H 3.748345 3.041116 2.306857 3.760713 2.934683 15 H 4.713452 4.324981 3.584890 5.223575 4.172463 16 O 3.315306 2.364574 2.587828 2.645195 1.447443 17 O 4.340502 3.491672 3.859061 3.662117 2.273036 18 O 4.079698 3.769179 4.052701 4.575171 2.445457 19 O 4.529976 4.264468 4.830769 4.857970 2.813705 20 H 4.893861 4.428825 4.955793 4.884311 2.926535 6 7 8 9 10 6 H 0.000000 7 C 2.138583 0.000000 8 H 2.327437 1.092991 0.000000 9 C 3.484350 1.517190 2.129905 0.000000 10 H 3.744284 2.121265 2.386307 1.087343 0.000000 11 H 4.227467 2.100554 2.403241 1.086313 1.739581 12 C 4.184526 2.570937 3.482934 1.517565 2.149851 13 H 4.350475 2.807293 3.805027 2.158112 3.054911 14 H 3.997524 2.898678 3.852055 2.168354 2.491586 15 H 5.208103 3.488033 4.266418 2.144238 2.497155 16 O 2.029104 2.464238 3.344398 3.193004 3.660291 17 O 2.338478 3.029950 3.838449 4.006813 4.664908 18 O 2.762603 1.407705 2.041473 2.330228 3.262686 19 O 2.560749 2.302326 2.516707 3.603992 4.392254 20 H 2.667590 2.783093 3.243393 4.024603 4.858729 11 12 13 14 15 11 H 0.000000 12 C 2.144453 0.000000 13 H 2.527274 1.084443 0.000000 14 H 3.056435 1.084985 1.752497 0.000000 15 H 2.437078 1.085057 1.758982 1.755875 0.000000 16 O 4.117536 3.078126 3.088010 2.592974 4.123723 17 O 4.746280 3.901048 3.571833 3.607780 4.965110 18 O 2.491351 2.953754 2.647656 3.469287 3.869833 19 O 3.772931 4.289971 3.943852 4.642538 5.254150 20 H 4.331665 4.406367 3.923666 4.617124 5.420306 16 17 18 19 20 16 O 0.000000 17 O 1.290123 0.000000 18 O 2.814981 2.807002 0.000000 19 O 3.214449 2.757895 1.409540 0.000000 20 H 2.892342 2.100478 1.845664 0.962260 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 1.336377 1.605696 -1.953251 2 6 0 1.030783 1.834986 -0.937143 3 1 0 1.885681 1.698853 -0.282655 4 1 0 0.719902 2.872321 -0.895217 5 6 0 -0.100690 0.928315 -0.536520 6 1 0 -1.005087 1.172542 -1.083769 7 6 0 0.210848 -0.553891 -0.745439 8 1 0 0.150300 -0.706584 -1.826017 9 6 0 1.573027 -1.026959 -0.273695 10 1 0 2.328233 -0.519345 -0.868931 11 1 0 1.638125 -2.080173 -0.531723 12 6 0 1.861270 -0.841715 1.204685 13 1 0 1.092054 -1.306620 1.811467 14 1 0 1.908797 0.207438 1.477099 15 1 0 2.814263 -1.296785 1.453813 16 8 0 -0.392341 1.224737 0.849901 17 8 0 -1.610441 0.936946 1.162677 18 8 0 -0.721817 -1.399089 -0.115034 19 8 0 -2.013306 -1.133940 -0.613587 20 1 0 -2.416835 -0.720990 0.156206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7666667 1.5295427 1.1877453 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 524.4097063036 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 = 524.3964072758 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.010565 0.018283 -0.009293 Ang= 2.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861348858 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000997624 0.000204563 -0.002611574 2 6 0.000790487 0.001173303 -0.000594853 3 1 0.002170835 0.000875845 0.000751960 4 1 -0.000626289 0.002797796 0.000038198 5 6 -0.001171614 0.001678602 -0.001723032 6 1 -0.002348324 -0.000211433 -0.000469530 7 6 -0.000896810 -0.000360055 -0.001067636 8 1 -0.000329272 -0.000343958 -0.002941832 9 6 0.000613199 -0.000896148 -0.000271485 10 1 0.001624258 0.000793583 -0.001560286 11 1 0.000813045 -0.002803964 -0.000766001 12 6 -0.000027252 -0.000529667 0.000353586 13 1 -0.001501134 -0.001296514 0.001901361 14 1 0.000164261 0.002399996 0.001675653 15 1 0.002598632 -0.000925520 0.001118453 16 8 0.006461746 0.001905274 -0.000256352 17 8 -0.008229434 -0.000368062 0.009163631 18 8 0.005907396 -0.003859521 0.004318859 19 8 -0.005929024 -0.005260995 -0.007234370 20 1 -0.001082330 0.005026873 0.000175250 ------------------------------------------------------------------- Cartesian Forces: Max 0.009163631 RMS 0.002878702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017332365 RMS 0.003427604 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.28D-03 DEPred=-1.64D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 4.48D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76167. Iteration 1 RMS(Cart)= 0.06658260 RMS(Int)= 0.00881023 Iteration 2 RMS(Cart)= 0.01441913 RMS(Int)= 0.00058385 Iteration 3 RMS(Cart)= 0.00057261 RMS(Int)= 0.00000331 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00272 0.00594 0.00000 0.00594 2.05735 R2 2.05080 0.00210 0.00558 0.00000 0.00558 2.05638 R3 2.04795 0.00283 0.00612 0.00000 0.00612 2.05407 R4 2.84263 0.00631 0.00831 0.00000 0.00831 2.85094 R5 2.05021 0.00220 0.00431 0.00000 0.00431 2.05453 R6 2.88927 0.00896 0.00553 0.00000 0.00553 2.89480 R7 2.73527 0.00921 0.01461 0.00000 0.01461 2.74988 R8 2.06545 0.00298 0.00468 0.00000 0.00468 2.07013 R9 2.86707 0.00549 0.00800 0.00000 0.00800 2.87508 R10 2.66018 0.00220 0.00957 0.00000 0.00957 2.66975 R11 2.05478 0.00232 0.00606 0.00000 0.00606 2.06084 R12 2.05283 0.00298 0.00624 0.00000 0.00624 2.05908 R13 2.86778 0.00515 0.00853 0.00000 0.00853 2.87631 R14 2.04930 0.00270 0.00563 0.00000 0.00563 2.05493 R15 2.05032 0.00279 0.00608 0.00000 0.00608 2.05640 R16 2.05046 0.00291 0.00655 0.00000 0.00655 2.05701 R17 2.43798 0.01004 0.02223 0.00000 0.02223 2.46021 R18 2.66364 0.00877 0.02663 0.00000 0.02663 2.69028 R19 1.81841 0.00241 0.01013 0.00000 0.01013 1.82854 A1 1.89256 -0.00085 -0.00016 0.00000 -0.00016 1.89241 A2 1.89562 -0.00061 -0.00167 0.00000 -0.00167 1.89395 A3 1.91105 0.00055 0.00043 0.00000 0.00043 1.91148 A4 1.89939 -0.00092 -0.00116 0.00000 -0.00116 1.89823 A5 1.93511 0.00165 0.00414 0.00000 0.00414 1.93925 A6 1.92929 0.00011 -0.00169 0.00000 -0.00169 1.92760 A7 1.93585 -0.00059 0.00424 0.00000 0.00425 1.94010 A8 1.97649 0.00093 0.00466 0.00000 0.00467 1.98116 A9 1.85795 -0.00329 -0.00674 0.00000 -0.00674 1.85121 A10 1.89564 -0.00054 -0.00025 0.00000 -0.00025 1.89539 A11 1.84323 0.00163 0.00429 0.00000 0.00428 1.84752 A12 1.95031 0.00190 -0.00630 0.00000 -0.00630 1.94401 A13 1.83303 0.00081 0.00646 0.00000 0.00646 1.83949 A14 2.02944 -0.00069 0.00156 0.00000 0.00157 2.03101 A15 1.96694 0.00115 -0.01129 0.00000 -0.01129 1.95566 A16 1.88976 0.00019 0.00501 0.00000 0.00502 1.89478 A17 1.89881 -0.00172 0.00141 0.00000 0.00140 1.90021 A18 1.84253 0.00008 -0.00256 0.00000 -0.00255 1.83997 A19 1.88368 -0.00026 -0.00361 0.00000 -0.00361 1.88008 A20 1.85694 0.00015 0.00210 0.00000 0.00210 1.85904 A21 2.02125 0.00063 -0.00004 0.00000 -0.00004 2.02121 A22 1.85560 -0.00013 0.00079 0.00000 0.00079 1.85639 A23 1.92238 0.00027 -0.00015 0.00000 -0.00015 1.92223 A24 1.91597 -0.00072 0.00099 0.00000 0.00099 1.91696 A25 1.93695 0.00033 0.00079 0.00000 0.00079 1.93774 A26 1.95083 0.00106 0.00116 0.00000 0.00116 1.95198 A27 1.91697 0.00055 -0.00166 0.00000 -0.00166 1.91531 A28 1.88087 -0.00070 0.00035 0.00000 0.00035 1.88122 A29 1.89096 -0.00056 -0.00105 0.00000 -0.00105 1.88991 A30 1.88539 -0.00078 0.00038 0.00000 0.00038 1.88576 A31 1.95711 0.01733 0.00094 0.00000 0.00094 1.95805 A32 1.91316 -0.00665 -0.01672 0.00000 -0.01672 1.89644 A33 1.75382 0.00232 -0.01614 0.00000 -0.01614 1.73769 D1 -1.21217 0.00028 0.00793 0.00000 0.00793 -1.20423 D2 0.92435 -0.00019 0.01425 0.00000 0.01425 0.93860 D3 3.07423 0.00047 0.00452 0.00000 0.00452 3.07875 D4 2.98349 -0.00005 0.00525 0.00000 0.00526 2.98875 D5 -1.16318 -0.00052 0.01158 0.00000 0.01158 -1.15161 D6 0.98670 0.00014 0.00184 0.00000 0.00184 0.98854 D7 0.87552 -0.00006 0.00510 0.00000 0.00510 0.88062 D8 3.01203 -0.00052 0.01142 0.00000 0.01142 3.02345 D9 -1.12127 0.00013 0.00169 0.00000 0.00169 -1.11959 D10 -1.29724 0.00131 0.04889 0.00000 0.04889 -1.24835 D11 0.79096 0.00174 0.06090 0.00000 0.06090 0.85187 D12 2.92151 0.00227 0.04922 0.00000 0.04922 2.97073 D13 0.86148 0.00080 0.05744 0.00000 0.05745 0.91893 D14 2.94968 0.00123 0.06946 0.00000 0.06946 3.01914 D15 -1.20295 0.00176 0.05778 0.00000 0.05778 -1.14518 D16 2.88788 0.00355 0.05892 0.00000 0.05893 2.94680 D17 -1.30710 0.00397 0.07094 0.00000 0.07094 -1.23617 D18 0.82345 0.00451 0.05926 0.00000 0.05925 0.88270 D19 2.69827 -0.00106 0.01118 0.00000 0.01118 2.70946 D20 0.63932 0.00038 0.00747 0.00000 0.00747 0.64678 D21 -1.41874 -0.00096 0.00854 0.00000 0.00853 -1.41020 D22 -1.11891 0.00004 0.01105 0.00000 0.01105 -1.10786 D23 -3.10450 0.00024 0.01080 0.00000 0.01080 -3.09370 D24 1.04448 0.00064 0.00795 0.00000 0.00795 1.05243 D25 0.93838 0.00080 0.02411 0.00000 0.02411 0.96248 D26 -1.04722 0.00099 0.02386 0.00000 0.02386 -1.02336 D27 3.10177 0.00139 0.02101 0.00000 0.02101 3.12278 D28 2.96946 -0.00106 0.02682 0.00000 0.02682 2.99627 D29 0.98387 -0.00086 0.02657 0.00000 0.02657 1.01044 D30 -1.15033 -0.00046 0.02372 0.00000 0.02372 -1.12662 D31 1.02613 0.00528 0.02134 0.00000 0.02134 1.04747 D32 -0.99933 0.00469 0.01909 0.00000 0.01910 -0.98023 D33 -3.02424 0.00524 0.01393 0.00000 0.01392 -3.01032 D34 0.95565 0.00001 0.02196 0.00000 0.02196 0.97761 D35 -1.14461 -0.00005 0.02018 0.00000 0.02018 -1.12443 D36 3.04616 -0.00013 0.02007 0.00000 0.02007 3.06623 D37 3.09878 0.00035 0.01698 0.00000 0.01698 3.11576 D38 0.99852 0.00029 0.01521 0.00000 0.01521 1.01373 D39 -1.09390 0.00021 0.01510 0.00000 0.01510 -1.07881 D40 -1.14693 -0.00007 0.01845 0.00000 0.01845 -1.12848 D41 3.03600 -0.00013 0.01667 0.00000 0.01667 3.05267 D42 0.94358 -0.00021 0.01656 0.00000 0.01656 0.96014 D43 -1.92048 0.00781 0.26982 0.00000 0.26982 -1.65066 Item Value Threshold Converged? Maximum Force 0.017332 0.000450 NO RMS Force 0.003428 0.000300 NO Maximum Displacement 0.420166 0.001800 NO RMS Displacement 0.076653 0.001200 NO Predicted change in Energy=-1.388160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.059743 1.808606 -1.975850 2 6 0 0.824488 1.956893 -0.923261 3 1 0 1.744020 1.863765 -0.348855 4 1 0 0.432829 2.962763 -0.795480 5 6 0 -0.195328 0.934811 -0.485819 6 1 0 -1.161844 1.122569 -0.946921 7 6 0 0.217944 -0.508956 -0.788045 8 1 0 0.137852 -0.612774 -1.875636 9 6 0 1.622634 -0.912360 -0.365138 10 1 0 2.327784 -0.306581 -0.935309 11 1 0 1.762781 -1.940645 -0.697178 12 6 0 1.923174 -0.804724 1.123089 13 1 0 1.211735 -1.383240 1.707606 14 1 0 1.879823 0.225318 1.471389 15 1 0 2.922076 -1.187214 1.325025 16 8 0 -0.388365 1.143769 0.941278 17 8 0 -1.552759 0.725430 1.346360 18 8 0 -0.642846 -1.446476 -0.174839 19 8 0 -1.963603 -1.240523 -0.664656 20 1 0 -2.304004 -0.659608 0.030291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088704 0.000000 3 H 1.765897 1.088188 0.000000 4 H 1.765891 1.086968 1.768188 0.000000 5 C 2.135162 1.508652 2.154712 2.145475 0.000000 6 H 2.542596 2.154570 3.057957 2.439720 1.087209 7 C 2.736897 2.542949 2.855101 3.478371 1.531861 8 H 2.592876 2.825185 3.323263 3.746760 2.106566 9 C 3.211681 3.030041 2.778825 4.076445 2.594530 10 H 2.676690 2.717233 2.322737 3.781403 2.847663 11 H 4.023202 4.015260 3.820369 5.081520 3.485271 12 C 4.144687 3.608488 3.052793 4.482855 3.178461 13 H 4.876354 4.269415 3.880128 5.075418 3.487735 14 H 3.881081 3.137903 2.452802 3.837459 2.939438 15 H 4.831046 4.397735 3.673984 5.283484 4.183342 16 O 3.323954 2.368268 2.594206 2.645644 1.455174 17 O 4.362971 3.509841 3.877925 3.679089 2.289833 18 O 4.091211 3.781021 4.084740 4.580792 2.442848 19 O 4.489659 4.250152 4.845905 4.840208 2.809067 20 H 4.629414 4.188413 4.785149 4.614512 2.693521 6 7 8 9 10 6 H 0.000000 7 C 2.142647 0.000000 8 H 2.358631 1.095466 0.000000 9 C 3.497532 1.521426 2.139143 0.000000 10 H 3.770956 2.124633 2.402867 1.090550 0.000000 11 H 4.242533 2.108201 2.406740 1.089616 1.745309 12 C 4.185300 2.578317 3.495221 1.522080 2.156121 13 H 4.354247 2.824936 3.819223 2.164909 3.064271 14 H 3.988110 2.899318 3.865157 2.175613 2.505151 15 H 5.212988 3.498203 4.280901 2.149592 2.497560 16 O 2.040592 2.467726 3.361153 3.158877 3.605906 17 O 2.360015 3.035586 3.876882 3.961653 4.618406 18 O 2.732300 1.412771 2.048721 2.335357 3.271439 19 O 2.511314 2.304249 2.505325 3.613654 4.400170 20 H 2.331443 2.655672 3.097969 3.954584 4.744520 11 12 13 14 15 11 H 0.000000 12 C 2.151608 0.000000 13 H 2.529296 1.087422 0.000000 14 H 3.067211 1.088200 1.757725 0.000000 15 H 2.449679 1.088523 1.763537 1.761523 0.000000 16 O 4.101900 3.028678 3.087612 2.503846 4.066911 17 O 4.719831 3.804383 3.495628 3.471075 4.866499 18 O 2.510793 2.946340 2.643306 3.445116 3.876271 19 O 3.791723 4.300347 3.966203 4.635008 5.275560 20 H 4.325391 4.368558 3.962001 4.512678 5.409863 16 17 18 19 20 16 O 0.000000 17 O 1.301887 0.000000 18 O 2.831933 2.803420 0.000000 19 O 3.277994 2.842174 1.423635 0.000000 20 H 2.784194 2.052982 1.849510 0.967619 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 1.219283 1.640489 -2.036709 2 6 0 0.984875 1.853287 -0.995053 3 1 0 1.888108 1.715187 -0.404078 4 1 0 0.671221 2.891077 -0.916874 5 6 0 -0.115978 0.933484 -0.528022 6 1 0 -1.059924 1.174516 -1.010610 7 6 0 0.187077 -0.549909 -0.761050 8 1 0 0.110946 -0.695640 -1.844107 9 6 0 1.551497 -1.041246 -0.300960 10 1 0 2.307735 -0.517726 -0.886904 11 1 0 1.614885 -2.091064 -0.585791 12 6 0 1.843352 -0.890856 1.185287 13 1 0 1.082808 -1.386096 1.784283 14 1 0 1.876421 0.153967 1.487665 15 1 0 2.807256 -1.339903 1.417940 16 8 0 -0.307641 1.220156 0.885703 17 8 0 -1.505348 0.911407 1.292006 18 8 0 -0.750572 -1.389920 -0.119862 19 8 0 -2.045940 -1.104709 -0.636980 20 1 0 -2.347670 -0.468841 0.027038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7184828 1.5256911 1.2068709 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 523.0199366894 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 = 523.0066361445 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002862 0.005177 -0.002605 Ang= 0.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.007690 -0.013111 0.006688 Ang= -1.90 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) = -497.863953588 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0056 = 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 0.000415743 0.000212360 -0.000585360 2 6 0.000100603 0.001001325 -0.001176497 3 1 0.000307740 0.000407947 0.000062776 4 1 0.000085187 0.000749313 -0.000126313 5 6 0.001423750 0.001755146 0.001497599 6 1 -0.000520640 0.000556046 -0.000055907 7 6 0.000464218 -0.002889095 0.001146018 8 1 -0.000407950 0.000030214 -0.000782196 9 6 0.000924393 0.000500894 -0.000812769 10 1 0.000635294 -0.000356667 -0.000401603 11 1 0.000324418 -0.000596405 -0.000077267 12 6 0.000759548 -0.000488022 0.000269847 13 1 -0.000337246 -0.000170080 0.000611689 14 1 0.000366582 0.000207062 0.000581307 15 1 0.000523488 -0.000182160 0.000568967 16 8 -0.003849150 -0.000956170 -0.001056530 17 8 0.001159771 0.000829561 0.001901233 18 8 -0.001555357 0.000296485 -0.002955547 19 8 0.001657936 -0.001808385 0.001055165 20 1 -0.002478327 0.000900632 0.000335387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849150 RMS 0.001124030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005579388 RMS 0.001223922 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00281 0.00301 0.00473 0.00768 Eigenvalues --- 0.01194 0.02968 0.03227 0.03972 0.04143 Eigenvalues --- 0.04689 0.04716 0.05356 0.05434 0.05596 Eigenvalues --- 0.05632 0.05797 0.07583 0.07725 0.08826 Eigenvalues --- 0.12551 0.15103 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16056 0.16899 0.17788 Eigenvalues --- 0.19640 0.20216 0.22131 0.22898 0.27964 Eigenvalues --- 0.28825 0.29462 0.30684 0.31890 0.33567 Eigenvalues --- 0.33978 0.34052 0.34125 0.34208 0.34300 Eigenvalues --- 0.34319 0.34334 0.34489 0.34914 0.36489 Eigenvalues --- 0.37364 0.42283 0.51552 0.56642 RFO step: Lambda=-9.27451696D-04 EMin= 2.60722948D-03 Quartic linear search produced a step of 0.01408. Iteration 1 RMS(Cart)= 0.06400292 RMS(Int)= 0.00154806 Iteration 2 RMS(Cart)= 0.00193096 RMS(Int)= 0.00003796 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00003794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 0.00063 -0.00003 -0.00091 -0.00094 2.05642 R2 2.05638 0.00026 -0.00002 -0.00168 -0.00170 2.05468 R3 2.05407 0.00065 -0.00003 -0.00094 -0.00096 2.05311 R4 2.85094 0.00275 -0.00004 0.00434 0.00430 2.85524 R5 2.05453 0.00058 -0.00002 -0.00035 -0.00037 2.05415 R6 2.89480 0.00462 -0.00002 0.01190 0.01188 2.90668 R7 2.74988 0.00117 -0.00006 -0.00292 -0.00299 2.74690 R8 2.07013 0.00080 -0.00002 0.00015 0.00013 2.07026 R9 2.87508 0.00344 -0.00004 0.00664 0.00661 2.88169 R10 2.66975 0.00117 -0.00004 -0.00197 -0.00201 2.66774 R11 2.06084 0.00042 -0.00003 -0.00148 -0.00151 2.05933 R12 2.05908 0.00063 -0.00003 -0.00100 -0.00103 2.05805 R13 2.87631 0.00220 -0.00004 0.00289 0.00285 2.87916 R14 2.05493 0.00064 -0.00002 -0.00075 -0.00077 2.05416 R15 2.05640 0.00037 -0.00003 -0.00156 -0.00159 2.05481 R16 2.05701 0.00065 -0.00003 -0.00111 -0.00113 2.05588 R17 2.46021 -0.00071 -0.00010 -0.01034 -0.01044 2.44977 R18 2.69028 0.00015 -0.00012 -0.01088 -0.01100 2.67928 R19 1.82854 0.00166 -0.00004 -0.00179 -0.00184 1.82670 A1 1.89241 -0.00037 0.00000 -0.00149 -0.00149 1.89092 A2 1.89395 -0.00042 0.00001 -0.00165 -0.00165 1.89230 A3 1.91148 0.00043 0.00000 0.00224 0.00223 1.91371 A4 1.89823 -0.00045 0.00001 -0.00225 -0.00224 1.89599 A5 1.93925 0.00040 -0.00002 0.00060 0.00059 1.93984 A6 1.92760 0.00037 0.00001 0.00240 0.00240 1.93000 A7 1.94010 -0.00066 -0.00002 -0.01148 -0.01149 1.92860 A8 1.98116 0.00050 -0.00002 0.00250 0.00239 1.98355 A9 1.85121 0.00006 0.00003 0.00686 0.00682 1.85803 A10 1.89539 -0.00015 0.00000 -0.00344 -0.00344 1.89195 A11 1.84752 -0.00025 -0.00002 -0.00514 -0.00512 1.84240 A12 1.94401 0.00044 0.00003 0.01039 0.01036 1.95437 A13 1.83949 -0.00071 -0.00003 -0.00967 -0.00963 1.82986 A14 2.03101 0.00139 -0.00001 0.00931 0.00917 2.04019 A15 1.95566 0.00043 0.00005 0.01229 0.01221 1.96786 A16 1.89478 -0.00032 -0.00002 -0.00712 -0.00711 1.88767 A17 1.90021 -0.00036 -0.00001 -0.01185 -0.01180 1.88840 A18 1.83997 -0.00052 0.00001 0.00493 0.00474 1.84472 A19 1.88008 -0.00024 0.00002 0.00616 0.00611 1.88619 A20 1.85904 -0.00062 -0.00001 -0.00529 -0.00527 1.85377 A21 2.02121 0.00193 0.00000 0.00853 0.00849 2.02970 A22 1.85639 0.00008 0.00000 -0.00520 -0.00519 1.85120 A23 1.92223 -0.00049 0.00000 0.00199 0.00191 1.92414 A24 1.91696 -0.00078 0.00000 -0.00736 -0.00734 1.90962 A25 1.93774 0.00023 0.00000 0.00094 0.00094 1.93868 A26 1.95198 0.00063 -0.00001 0.00296 0.00295 1.95494 A27 1.91531 0.00043 0.00001 0.00286 0.00286 1.91817 A28 1.88122 -0.00041 0.00000 -0.00202 -0.00202 1.87920 A29 1.88991 -0.00037 0.00000 -0.00168 -0.00168 1.88823 A30 1.88576 -0.00058 0.00000 -0.00340 -0.00341 1.88236 A31 1.95805 0.00558 0.00000 0.02037 0.02037 1.97842 A32 1.89644 0.00447 0.00007 0.02027 0.02035 1.91679 A33 1.73769 0.00378 0.00007 0.02646 0.02653 1.76421 D1 -1.20423 -0.00012 -0.00003 -0.01090 -0.01094 -1.21518 D2 0.93860 -0.00044 -0.00006 -0.02238 -0.02244 0.91615 D3 3.07875 0.00047 -0.00002 -0.00299 -0.00300 3.07575 D4 2.98875 -0.00019 -0.00002 -0.01088 -0.01091 2.97784 D5 -1.15161 -0.00052 -0.00005 -0.02236 -0.02241 -1.17402 D6 0.98854 0.00040 -0.00001 -0.00297 -0.00296 0.98558 D7 0.88062 -0.00014 -0.00002 -0.01005 -0.01008 0.87054 D8 3.02345 -0.00046 -0.00005 -0.02153 -0.02158 3.00187 D9 -1.11959 0.00045 -0.00001 -0.00214 -0.00214 -1.12172 D10 -1.24835 0.00050 -0.00022 0.07817 0.07797 -1.17038 D11 0.85187 0.00041 -0.00027 0.06767 0.06737 0.91924 D12 2.97073 0.00114 -0.00022 0.09178 0.09163 3.06236 D13 0.91893 -0.00011 -0.00025 0.06245 0.06219 0.98112 D14 3.01914 -0.00020 -0.00031 0.05195 0.05160 3.07074 D15 -1.14518 0.00053 -0.00025 0.07606 0.07585 -1.06932 D16 2.94680 -0.00025 -0.00026 0.06003 0.05975 3.00655 D17 -1.23617 -0.00034 -0.00031 0.04953 0.04916 -1.18701 D18 0.88270 0.00038 -0.00026 0.07364 0.07341 0.95611 D19 2.70946 -0.00055 -0.00005 -0.01027 -0.01036 2.69910 D20 0.64678 0.00029 -0.00003 0.00206 0.00202 0.64880 D21 -1.41020 0.00038 -0.00004 0.00373 0.00374 -1.40646 D22 -1.10786 0.00017 -0.00005 -0.00312 -0.00318 -1.11104 D23 -3.09370 0.00049 -0.00005 0.00252 0.00249 -3.09121 D24 1.05243 0.00070 -0.00003 0.01043 0.01043 1.06286 D25 0.96248 -0.00008 -0.00011 -0.01488 -0.01501 0.94747 D26 -1.02336 0.00024 -0.00011 -0.00924 -0.00934 -1.03270 D27 3.12278 0.00045 -0.00009 -0.00132 -0.00140 3.12138 D28 2.99627 -0.00092 -0.00012 -0.02946 -0.02961 2.96667 D29 1.01044 -0.00060 -0.00012 -0.02381 -0.02394 0.98650 D30 -1.12662 -0.00039 -0.00010 -0.01590 -0.01599 -1.14261 D31 1.04747 -0.00019 -0.00009 0.03156 0.03142 1.07889 D32 -0.98023 0.00065 -0.00008 0.04362 0.04355 -0.93669 D33 -3.01032 0.00147 -0.00006 0.05498 0.05494 -2.95538 D34 0.97761 -0.00031 -0.00010 -0.03238 -0.03248 0.94513 D35 -1.12443 -0.00038 -0.00009 -0.03248 -0.03257 -1.15700 D36 3.06623 -0.00035 -0.00009 -0.03202 -0.03212 3.03410 D37 3.11576 0.00040 -0.00007 -0.01621 -0.01628 3.09948 D38 1.01373 0.00034 -0.00007 -0.01631 -0.01637 0.99736 D39 -1.07881 0.00037 -0.00007 -0.01585 -0.01592 -1.09472 D40 -1.12848 -0.00026 -0.00008 -0.02572 -0.02580 -1.15428 D41 3.05267 -0.00032 -0.00007 -0.02582 -0.02589 3.02678 D42 0.96014 -0.00029 -0.00007 -0.02537 -0.02544 0.93470 D43 -1.65066 -0.00042 -0.00119 -0.07474 -0.07593 -1.72659 Item Value Threshold Converged? Maximum Force 0.005579 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.196912 0.001800 NO RMS Displacement 0.064209 0.001200 NO Predicted change in Energy=-4.962737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.996783 1.817722 -2.024536 2 6 0 0.797533 1.988290 -0.968409 3 1 0 1.739407 1.928465 -0.428511 4 1 0 0.394107 2.990403 -0.852619 5 6 0 -0.186111 0.958200 -0.464160 6 1 0 -1.171011 1.131781 -0.890112 7 6 0 0.226928 -0.491365 -0.770845 8 1 0 0.164646 -0.576195 -1.861314 9 6 0 1.627050 -0.915413 -0.340457 10 1 0 2.347690 -0.319009 -0.899509 11 1 0 1.753319 -1.941026 -0.684331 12 6 0 1.925919 -0.841176 1.151684 13 1 0 1.189494 -1.397410 1.726035 14 1 0 1.924561 0.182947 1.517094 15 1 0 2.906543 -1.266361 1.354585 16 8 0 -0.331788 1.191957 0.963101 17 8 0 -1.465777 0.780842 1.438092 18 8 0 -0.650763 -1.440684 -0.203948 19 8 0 -1.950757 -1.277338 -0.745734 20 1 0 -2.379639 -0.763809 -0.048056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088209 0.000000 3 H 1.763817 1.087288 0.000000 4 H 1.764027 1.086458 1.765620 0.000000 5 C 2.138408 1.510930 2.156456 2.148814 0.000000 6 H 2.541016 2.148233 3.052591 2.430118 1.087012 7 C 2.737937 2.552119 2.874084 3.486738 1.538146 8 H 2.539672 2.788263 3.287266 3.713588 2.104623 9 C 3.271603 3.084463 2.847458 4.127694 2.610225 10 H 2.766994 2.780533 2.375497 3.843292 2.870703 11 H 4.061612 4.053857 3.877963 5.118083 3.495050 12 C 4.245163 3.711324 3.194168 4.587448 3.210821 13 H 4.943784 4.344724 4.000739 5.151214 3.498305 14 H 4.009540 3.272183 2.620400 3.979905 2.996885 15 H 4.957541 4.520728 3.840384 5.413329 4.221494 16 O 3.329063 2.374920 2.601707 2.656722 1.453595 17 O 4.373684 3.517350 3.882582 3.686283 2.299470 18 O 4.079971 3.799977 4.136968 4.598593 2.457286 19 O 4.461247 4.273993 4.898481 4.870670 2.861973 20 H 4.687324 4.302967 4.935547 4.736570 2.819579 6 7 8 9 10 6 H 0.000000 7 C 2.145474 0.000000 8 H 2.375793 1.095535 0.000000 9 C 3.510308 1.524923 2.136983 0.000000 10 H 3.806066 2.131641 2.399353 1.089752 0.000000 11 H 4.246905 2.106864 2.402486 1.089072 1.740838 12 C 4.201484 2.589412 3.500065 1.523588 2.158227 13 H 4.337398 2.825219 3.820180 2.166602 3.065591 14 H 4.034538 2.927681 3.884229 2.178394 2.504190 15 H 5.236048 3.506909 4.282095 2.152542 2.508133 16 O 2.035268 2.480384 3.368995 3.158689 3.596101 17 O 2.372884 3.059928 3.922487 3.950454 4.606146 18 O 2.712758 1.411709 2.039386 2.341575 3.276077 19 O 2.536278 2.315318 2.492198 3.618831 4.406664 20 H 2.400647 2.718611 3.129934 4.020204 4.823947 11 12 13 14 15 11 H 0.000000 12 C 2.147187 0.000000 13 H 2.534419 1.087013 0.000000 14 H 3.063798 1.087360 1.755422 0.000000 15 H 2.437678 1.087923 1.761649 1.758178 0.000000 16 O 4.108198 3.044082 3.098579 2.533007 4.084530 17 O 4.719727 3.770486 3.446470 3.443561 4.828581 18 O 2.502144 2.972615 2.667068 3.497207 3.887652 19 O 3.763567 4.338093 3.998154 4.719207 5.291959 20 H 4.344195 4.470257 4.035786 4.676771 5.492148 16 17 18 19 20 16 O 0.000000 17 O 1.296365 0.000000 18 O 2.897334 2.880228 0.000000 19 O 3.411538 3.039803 1.417815 0.000000 20 H 3.006851 2.330178 1.863189 0.966646 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 1.127436 1.560159 -2.161482 2 6 0 0.979523 1.818367 -1.114749 3 1 0 1.923282 1.682573 -0.592184 4 1 0 0.697872 2.866040 -1.056069 5 6 0 -0.101533 0.943839 -0.523624 6 1 0 -1.071628 1.204521 -0.939023 7 6 0 0.132579 -0.560364 -0.743757 8 1 0 0.029720 -0.705145 -1.824801 9 6 0 1.486185 -1.117588 -0.316392 10 1 0 2.254504 -0.645579 -0.928318 11 1 0 1.483401 -2.170360 -0.595210 12 6 0 1.834236 -0.985935 1.161054 13 1 0 1.055317 -1.415329 1.785956 14 1 0 1.961492 0.052092 1.458808 15 1 0 2.764673 -1.509407 1.370435 16 8 0 -0.178335 1.281551 0.888109 17 8 0 -1.338105 1.036297 1.412842 18 8 0 -0.832164 -1.363319 -0.097648 19 8 0 -2.119617 -1.083152 -0.621260 20 1 0 -2.466238 -0.480500 0.050356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6330231 1.5124186 1.1973186 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 519.3029539590 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 = 519.2897177001 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 0.007452 -0.020332 0.022347 Ang= 3.57 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) = -497.863697261 A.U. after 16 cycles NFock= 16 Conv=0.85D-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 0.000205764 -0.000153315 -0.000844567 2 6 0.000365976 -0.000709184 0.000194245 3 1 0.001135156 -0.000027436 0.000627155 4 1 -0.000346543 0.000855300 0.000187533 5 6 -0.001596301 -0.001164446 0.000701107 6 1 -0.001368034 -0.000478278 -0.000599551 7 6 -0.000148263 0.001780382 -0.001988528 8 1 0.000079003 0.000361031 -0.001007182 9 6 -0.000505730 -0.000295865 0.000629468 10 1 0.000269589 0.000947126 -0.000522531 11 1 0.000107572 -0.001040388 -0.000496667 12 6 -0.000202265 0.000399457 -0.000096109 13 1 -0.000660269 -0.000565784 0.000611122 14 1 -0.000003028 0.001045055 0.000257006 15 1 0.000891932 -0.000555187 0.000142296 16 8 0.005013837 0.001228045 -0.000318194 17 8 -0.004227945 -0.002414837 -0.000922769 18 8 0.001044771 -0.001381448 0.003316061 19 8 -0.000420570 0.001653900 -0.000694610 20 1 0.000365346 0.000515873 0.000824714 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013837 RMS 0.001264233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006685185 RMS 0.001272283 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.56D-04 DEPred=-4.96D-04 R=-5.17D-01 Trust test=-5.17D-01 RLast= 2.60D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64155. Iteration 1 RMS(Cart)= 0.04118161 RMS(Int)= 0.00062633 Iteration 2 RMS(Cart)= 0.00078921 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00088 0.00060 0.00000 0.00060 2.05702 R2 2.05468 0.00130 0.00109 0.00000 0.00109 2.05577 R3 2.05311 0.00094 0.00062 0.00000 0.00062 2.05373 R4 2.85524 0.00081 -0.00276 0.00000 -0.00276 2.85248 R5 2.05415 0.00140 0.00024 0.00000 0.00024 2.05439 R6 2.90668 -0.00267 -0.00762 0.00000 -0.00762 2.89906 R7 2.74690 -0.00149 0.00192 0.00000 0.00192 2.74881 R8 2.07026 0.00097 -0.00008 0.00000 -0.00008 2.07018 R9 2.88169 0.00007 -0.00424 0.00000 -0.00424 2.87745 R10 2.66774 0.00024 0.00129 0.00000 0.00129 2.66903 R11 2.05933 0.00096 0.00097 0.00000 0.00097 2.06030 R12 2.05805 0.00115 0.00066 0.00000 0.00066 2.05871 R13 2.87916 0.00091 -0.00183 0.00000 -0.00183 2.87734 R14 2.05416 0.00106 0.00050 0.00000 0.00050 2.05465 R15 2.05481 0.00107 0.00102 0.00000 0.00102 2.05583 R16 2.05588 0.00105 0.00073 0.00000 0.00073 2.05660 R17 2.44977 0.00413 0.00670 0.00000 0.00670 2.45647 R18 2.67928 0.00025 0.00706 0.00000 0.00706 2.68634 R19 1.82670 0.00071 0.00118 0.00000 0.00118 1.82788 A1 1.89092 -0.00004 0.00096 0.00000 0.00096 1.89187 A2 1.89230 0.00005 0.00106 0.00000 0.00106 1.89336 A3 1.91371 0.00003 -0.00143 0.00000 -0.00143 1.91228 A4 1.89599 -0.00003 0.00144 0.00000 0.00144 1.89743 A5 1.93984 0.00006 -0.00038 0.00000 -0.00038 1.93946 A6 1.93000 -0.00007 -0.00154 0.00000 -0.00154 1.92846 A7 1.92860 0.00049 0.00737 0.00000 0.00737 1.93598 A8 1.98355 0.00018 -0.00153 0.00000 -0.00151 1.98204 A9 1.85803 0.00155 -0.00438 0.00000 -0.00436 1.85367 A10 1.89195 -0.00019 0.00221 0.00000 0.00221 1.89416 A11 1.84240 -0.00025 0.00329 0.00000 0.00328 1.84567 A12 1.95437 -0.00179 -0.00664 0.00000 -0.00663 1.94774 A13 1.82986 -0.00018 0.00618 0.00000 0.00616 1.83602 A14 2.04019 0.00170 -0.00589 0.00000 -0.00586 2.03433 A15 1.96786 -0.00302 -0.00783 0.00000 -0.00780 1.96006 A16 1.88767 -0.00038 0.00456 0.00000 0.00455 1.89222 A17 1.88840 0.00154 0.00757 0.00000 0.00756 1.89597 A18 1.84472 0.00047 -0.00304 0.00000 -0.00300 1.84172 A19 1.88619 -0.00029 -0.00392 0.00000 -0.00391 1.88228 A20 1.85377 0.00004 0.00338 0.00000 0.00337 1.85715 A21 2.02970 -0.00010 -0.00545 0.00000 -0.00544 2.02426 A22 1.85120 0.00007 0.00333 0.00000 0.00333 1.85453 A23 1.92414 0.00012 -0.00122 0.00000 -0.00120 1.92293 A24 1.90962 0.00018 0.00471 0.00000 0.00471 1.91433 A25 1.93868 0.00013 -0.00060 0.00000 -0.00060 1.93808 A26 1.95494 -0.00013 -0.00190 0.00000 -0.00189 1.95304 A27 1.91817 -0.00011 -0.00183 0.00000 -0.00183 1.91633 A28 1.87920 0.00004 0.00130 0.00000 0.00130 1.88050 A29 1.88823 -0.00005 0.00108 0.00000 0.00108 1.88930 A30 1.88236 0.00013 0.00219 0.00000 0.00219 1.88454 A31 1.97842 -0.00669 -0.01307 0.00000 -0.01307 1.96535 A32 1.91679 -0.00401 -0.01305 0.00000 -0.01305 1.90374 A33 1.76421 -0.00135 -0.01702 0.00000 -0.01702 1.74720 D1 -1.21518 0.00018 0.00702 0.00000 0.00702 -1.20815 D2 0.91615 0.00042 0.01440 0.00000 0.01440 0.93055 D3 3.07575 -0.00061 0.00192 0.00000 0.00192 3.07767 D4 2.97784 0.00017 0.00700 0.00000 0.00700 2.98484 D5 -1.17402 0.00041 0.01438 0.00000 0.01438 -1.15964 D6 0.98558 -0.00062 0.00190 0.00000 0.00190 0.98748 D7 0.87054 0.00021 0.00647 0.00000 0.00647 0.87701 D8 3.00187 0.00046 0.01384 0.00000 0.01384 3.01571 D9 -1.12172 -0.00057 0.00137 0.00000 0.00137 -1.12035 D10 -1.17038 -0.00073 -0.05002 0.00000 -0.05002 -1.22040 D11 0.91924 -0.00033 -0.04322 0.00000 -0.04322 0.87602 D12 3.06236 -0.00091 -0.05879 0.00000 -0.05880 3.00356 D13 0.98112 -0.00012 -0.03990 0.00000 -0.03990 0.94122 D14 3.07074 0.00027 -0.03310 0.00000 -0.03309 3.03765 D15 -1.06932 -0.00030 -0.04866 0.00000 -0.04868 -1.11800 D16 3.00655 -0.00156 -0.03833 0.00000 -0.03833 2.96823 D17 -1.18701 -0.00116 -0.03154 0.00000 -0.03152 -1.21853 D18 0.95611 -0.00174 -0.04710 0.00000 -0.04711 0.90901 D19 2.69910 0.00055 0.00665 0.00000 0.00665 2.70575 D20 0.64880 -0.00062 -0.00130 0.00000 -0.00129 0.64751 D21 -1.40646 0.00071 -0.00240 0.00000 -0.00241 -1.40887 D22 -1.11104 -0.00095 0.00204 0.00000 0.00204 -1.10900 D23 -3.09121 -0.00092 -0.00160 0.00000 -0.00160 -3.09281 D24 1.06286 -0.00111 -0.00669 0.00000 -0.00670 1.05616 D25 0.94747 -0.00038 0.00963 0.00000 0.00964 0.95711 D26 -1.03270 -0.00035 0.00599 0.00000 0.00599 -1.02670 D27 3.12138 -0.00054 0.00090 0.00000 0.00090 3.12227 D28 2.96667 0.00145 0.01899 0.00000 0.01900 2.98567 D29 0.98650 0.00148 0.01536 0.00000 0.01536 1.00186 D30 -1.14261 0.00129 0.01026 0.00000 0.01026 -1.13235 D31 1.07889 -0.00213 -0.02016 0.00000 -0.02015 1.05874 D32 -0.93669 -0.00116 -0.02794 0.00000 -0.02794 -0.96463 D33 -2.95538 -0.00168 -0.03525 0.00000 -0.03525 -2.99063 D34 0.94513 0.00017 0.02084 0.00000 0.02084 0.96597 D35 -1.15700 0.00012 0.02090 0.00000 0.02090 -1.13610 D36 3.03410 0.00012 0.02061 0.00000 0.02061 3.05472 D37 3.09948 -0.00021 0.01044 0.00000 0.01044 3.10992 D38 0.99736 -0.00025 0.01050 0.00000 0.01050 1.00786 D39 -1.09472 -0.00026 0.01021 0.00000 0.01021 -1.08451 D40 -1.15428 0.00006 0.01655 0.00000 0.01655 -1.13773 D41 3.02678 0.00001 0.01661 0.00000 0.01661 3.04339 D42 0.93470 0.00000 0.01632 0.00000 0.01632 0.95102 D43 -1.72659 0.00032 0.04872 0.00000 0.04872 -1.67788 Item Value Threshold Converged? Maximum Force 0.006685 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.126409 0.001800 NO RMS Displacement 0.041192 0.001200 NO Predicted change in Energy=-7.992408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.037522 1.812129 -1.993677 2 6 0 0.815152 1.968351 -0.939620 3 1 0 1.742890 1.887209 -0.377330 4 1 0 0.419347 2.972949 -0.816235 5 6 0 -0.192073 0.943157 -0.478133 6 1 0 -1.165333 1.125773 -0.926784 7 6 0 0.221239 -0.502645 -0.782001 8 1 0 0.147568 -0.599585 -1.870705 9 6 0 1.624318 -0.913405 -0.356327 10 1 0 2.335075 -0.310893 -0.922436 11 1 0 1.759526 -1.940755 -0.692644 12 6 0 1.924244 -0.817792 1.133396 13 1 0 1.203681 -1.388492 1.714136 14 1 0 1.895926 0.210350 1.487863 15 1 0 2.916780 -1.215656 1.335855 16 8 0 -0.368186 1.160930 0.949258 17 8 0 -1.522100 0.744909 1.379571 18 8 0 -0.645727 -1.444622 -0.185430 19 8 0 -1.959470 -1.254171 -0.693965 20 1 0 -2.332244 -0.696916 0.003257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088527 0.000000 3 H 1.765152 1.087866 0.000000 4 H 1.765224 1.086785 1.767268 0.000000 5 C 2.136326 1.509469 2.155337 2.146672 0.000000 6 H 2.542030 2.152307 3.056050 2.436286 1.087138 7 C 2.737271 2.546252 2.861919 3.481403 1.534114 8 H 2.573617 2.811918 3.310493 3.734805 2.105865 9 C 3.233230 3.049508 2.803201 4.094779 2.600180 10 H 2.708952 2.739601 2.340828 3.803276 2.855963 11 H 4.037092 4.029138 3.840964 5.094688 3.488797 12 C 4.181070 3.645555 3.103580 4.520563 3.190105 13 H 4.900965 4.296716 3.923670 5.102952 3.491528 14 H 3.927298 3.186112 2.512811 3.888586 2.960049 15 H 4.876974 4.442131 3.733737 5.330392 4.197142 16 O 3.325799 2.370670 2.596913 2.649639 1.454608 17 O 4.366855 3.512578 3.879653 3.681704 2.293324 18 O 4.087726 3.788318 4.104073 4.587726 2.448054 19 O 4.480335 4.259521 4.865798 4.852037 2.828166 20 H 4.651707 4.230694 4.840378 4.659477 2.738961 6 7 8 9 10 6 H 0.000000 7 C 2.143662 0.000000 8 H 2.364647 1.095491 0.000000 9 C 3.502259 1.522680 2.138367 0.000000 10 H 3.783765 2.127156 2.401612 1.090264 0.000000 11 H 4.244198 2.107718 2.405197 1.089421 1.743706 12 C 4.191332 2.582303 3.496972 1.522621 2.156890 13 H 4.348358 2.824999 3.819533 2.165516 3.064765 14 H 4.004974 2.909505 3.872044 2.176611 2.504813 15 H 5.221635 3.501378 4.281367 2.150650 2.501371 16 O 2.038678 2.472278 3.364164 3.158716 3.602377 17 O 2.364659 3.044341 3.893552 3.957687 4.614298 18 O 2.725165 1.412390 2.045374 2.337627 3.273178 19 O 2.519720 2.308253 2.500561 3.615751 4.402850 20 H 2.355600 2.678553 3.109771 3.978762 4.773865 11 12 13 14 15 11 H 0.000000 12 C 2.150024 0.000000 13 H 2.531116 1.087275 0.000000 14 H 3.066018 1.087899 1.756900 0.000000 15 H 2.445366 1.088308 1.762860 1.760325 0.000000 16 O 4.104077 3.033889 3.091174 2.513941 4.072913 17 O 4.719739 3.792086 3.477530 3.461268 4.852770 18 O 2.507720 2.955836 2.651757 3.463934 3.880489 19 O 3.781843 4.314268 3.977753 4.665755 5.281995 20 H 4.332897 4.405623 3.988502 4.572155 5.440327 16 17 18 19 20 16 O 0.000000 17 O 1.299908 0.000000 18 O 2.855424 2.830424 0.000000 19 O 3.326421 2.913274 1.421549 0.000000 20 H 2.864268 2.151611 1.854456 0.967271 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 1.185723 1.615138 -2.081190 2 6 0 0.979848 1.844157 -1.037133 3 1 0 1.897769 1.710325 -0.468835 4 1 0 0.674526 2.884772 -0.966416 5 6 0 -0.113180 0.936876 -0.526616 6 1 0 -1.067285 1.181489 -0.986742 7 6 0 0.170303 -0.553428 -0.754956 8 1 0 0.086470 -0.699111 -1.837475 9 6 0 1.532360 -1.064119 -0.304901 10 1 0 2.292567 -0.556495 -0.899105 11 1 0 1.575726 -2.115264 -0.587834 12 6 0 1.842142 -0.919194 1.178813 13 1 0 1.075003 -1.393556 1.785974 14 1 0 1.905351 0.124231 1.480130 15 1 0 2.796013 -1.392241 1.404138 16 8 0 -0.266894 1.242158 0.887265 17 8 0 -1.452292 0.952223 1.335071 18 8 0 -0.775429 -1.383392 -0.113398 19 8 0 -2.068099 -1.103990 -0.634683 20 1 0 -2.388992 -0.481029 0.032070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6865006 1.5211446 1.2034829 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 521.6456378308 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 = 521.6323520206 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.002671 -0.006614 0.006437 Ang= 1.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.004799 0.013708 -0.015916 Ang= -2.47 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) = -497.864109717 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.000350934 0.000081577 -0.000685382 2 6 0.000175060 0.000352550 -0.000694548 3 1 0.000604348 0.000245340 0.000281092 4 1 -0.000072116 0.000784085 -0.000015674 5 6 0.000349475 0.000705809 0.001246969 6 1 -0.000828961 0.000173388 -0.000260923 7 6 0.000235307 -0.001148026 0.000028014 8 1 -0.000233050 0.000147973 -0.000867105 9 6 0.000408673 0.000223734 -0.000268395 10 1 0.000496134 0.000087109 -0.000448005 11 1 0.000250057 -0.000759805 -0.000228134 12 6 0.000408490 -0.000154552 0.000125578 13 1 -0.000451091 -0.000316067 0.000613699 14 1 0.000217178 0.000515698 0.000459846 15 1 0.000658692 -0.000315377 0.000414068 16 8 -0.000651327 -0.000223076 -0.000716033 17 8 -0.000826794 -0.000540697 0.000554738 18 8 -0.000588066 -0.000309453 -0.000802502 19 8 0.000935635 -0.000316101 0.000765239 20 1 -0.001438580 0.000765892 0.000497459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438580 RMS 0.000561191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002214110 RMS 0.000693474 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 Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00295 0.00415 0.00473 0.00768 Eigenvalues --- 0.01427 0.03169 0.03351 0.03925 0.04253 Eigenvalues --- 0.04692 0.04931 0.05394 0.05533 0.05588 Eigenvalues --- 0.05629 0.05796 0.07678 0.08084 0.08870 Eigenvalues --- 0.12583 0.14493 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16035 0.17211 0.18361 Eigenvalues --- 0.19714 0.20194 0.22060 0.27254 0.28753 Eigenvalues --- 0.29132 0.29780 0.30653 0.31771 0.33595 Eigenvalues --- 0.33976 0.34056 0.34124 0.34198 0.34307 Eigenvalues --- 0.34325 0.34335 0.34484 0.35386 0.36785 Eigenvalues --- 0.41023 0.42178 0.51240 0.58309 RFO step: Lambda=-3.32761131D-04 EMin= 2.75823125D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.03277238 RMS(Int)= 0.00054027 Iteration 2 RMS(Cart)= 0.00055426 RMS(Int)= 0.00001689 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 0.00072 0.00000 0.00133 0.00133 2.05834 R2 2.05577 0.00064 0.00000 0.00093 0.00093 2.05670 R3 2.05373 0.00075 0.00000 0.00138 0.00138 2.05511 R4 2.85248 0.00204 0.00000 0.00685 0.00685 2.85934 R5 2.05439 0.00088 0.00000 0.00195 0.00195 2.05635 R6 2.89906 0.00168 0.00000 0.00831 0.00831 2.90736 R7 2.74881 -0.00009 0.00000 -0.00121 -0.00121 2.74760 R8 2.07018 0.00086 0.00000 0.00217 0.00217 2.07235 R9 2.87745 0.00221 0.00000 0.00800 0.00800 2.88545 R10 2.66903 0.00077 0.00000 -0.00008 -0.00008 2.66895 R11 2.06030 0.00061 0.00000 0.00084 0.00084 2.06114 R12 2.05871 0.00082 0.00000 0.00157 0.00157 2.06028 R13 2.87734 0.00173 0.00000 0.00563 0.00563 2.88297 R14 2.05465 0.00079 0.00000 0.00157 0.00157 2.05622 R15 2.05583 0.00063 0.00000 0.00100 0.00100 2.05683 R16 2.05660 0.00079 0.00000 0.00142 0.00142 2.05803 R17 2.45647 0.00109 0.00000 -0.00253 -0.00253 2.45394 R18 2.68634 0.00007 0.00000 -0.00450 -0.00450 2.68184 R19 1.82788 0.00135 0.00000 0.00103 0.00103 1.82891 A1 1.89187 -0.00025 0.00000 -0.00153 -0.00153 1.89034 A2 1.89336 -0.00025 0.00000 -0.00175 -0.00176 1.89161 A3 1.91228 0.00030 0.00000 0.00238 0.00238 1.91466 A4 1.89743 -0.00030 0.00000 -0.00261 -0.00261 1.89482 A5 1.93946 0.00027 0.00000 0.00167 0.00167 1.94113 A6 1.92846 0.00021 0.00000 0.00167 0.00167 1.93012 A7 1.93598 -0.00028 0.00000 -0.00455 -0.00452 1.93145 A8 1.98204 0.00058 0.00000 0.00585 0.00581 1.98785 A9 1.85367 0.00088 0.00000 0.00972 0.00968 1.86335 A10 1.89416 -0.00020 0.00000 -0.00622 -0.00622 1.88794 A11 1.84567 -0.00030 0.00000 -0.00716 -0.00715 1.83852 A12 1.94774 -0.00074 0.00000 0.00166 0.00157 1.94931 A13 1.83602 -0.00056 0.00000 -0.00631 -0.00632 1.82970 A14 2.03433 0.00183 0.00000 0.01056 0.01056 2.04490 A15 1.96006 -0.00129 0.00000 -0.00403 -0.00408 1.95598 A16 1.89222 -0.00042 0.00000 -0.00155 -0.00153 1.89069 A17 1.89597 0.00053 0.00000 -0.00229 -0.00231 1.89366 A18 1.84172 -0.00010 0.00000 0.00288 0.00287 1.84459 A19 1.88228 -0.00024 0.00000 0.00329 0.00326 1.88554 A20 1.85715 -0.00036 0.00000 -0.00361 -0.00359 1.85355 A21 2.02426 0.00114 0.00000 0.00710 0.00709 2.03135 A22 1.85453 0.00006 0.00000 -0.00410 -0.00410 1.85043 A23 1.92293 -0.00026 0.00000 0.00148 0.00143 1.92437 A24 1.91433 -0.00041 0.00000 -0.00519 -0.00518 1.90914 A25 1.93808 0.00019 0.00000 0.00129 0.00129 1.93937 A26 1.95304 0.00035 0.00000 0.00278 0.00278 1.95582 A27 1.91633 0.00024 0.00000 0.00215 0.00215 1.91848 A28 1.88050 -0.00025 0.00000 -0.00170 -0.00170 1.87880 A29 1.88930 -0.00025 0.00000 -0.00204 -0.00204 1.88726 A30 1.88454 -0.00032 0.00000 -0.00281 -0.00281 1.88173 A31 1.96535 0.00038 0.00000 0.00958 0.00958 1.97493 A32 1.90374 0.00129 0.00000 0.00777 0.00777 1.91151 A33 1.74720 0.00189 0.00000 0.01786 0.01786 1.76506 D1 -1.20815 -0.00001 0.00000 -0.01003 -0.01003 -1.21818 D2 0.93055 -0.00006 0.00000 -0.01738 -0.01740 0.91315 D3 3.07767 -0.00001 0.00000 -0.00471 -0.00468 3.07299 D4 2.98484 -0.00006 0.00000 -0.01072 -0.01072 2.97411 D5 -1.15964 -0.00011 0.00000 -0.01807 -0.01810 -1.17774 D6 0.98748 -0.00006 0.00000 -0.00540 -0.00538 0.98210 D7 0.87701 0.00000 0.00000 -0.00966 -0.00966 0.86734 D8 3.01571 -0.00006 0.00000 -0.01702 -0.01704 2.99868 D9 -1.12035 0.00000 0.00000 -0.00434 -0.00432 -1.12467 D10 -1.22040 -0.00004 0.00000 -0.02424 -0.02422 -1.24463 D11 0.87602 0.00012 0.00000 -0.02447 -0.02447 0.85155 D12 3.00356 0.00035 0.00000 -0.01553 -0.01555 2.98802 D13 0.94122 -0.00015 0.00000 -0.03072 -0.03071 0.91051 D14 3.03765 0.00001 0.00000 -0.03095 -0.03096 3.00669 D15 -1.11800 0.00024 0.00000 -0.02202 -0.02203 -1.14003 D16 2.96823 -0.00105 0.00000 -0.04226 -0.04224 2.92599 D17 -1.21853 -0.00089 0.00000 -0.04249 -0.04249 -1.26102 D18 0.90901 -0.00067 0.00000 -0.03355 -0.03356 0.87544 D19 2.70575 -0.00010 0.00000 0.01684 0.01682 2.72257 D20 0.64751 -0.00005 0.00000 0.02087 0.02088 0.66839 D21 -1.40887 0.00076 0.00000 0.03172 0.03173 -1.37715 D22 -1.10900 -0.00039 0.00000 -0.01165 -0.01164 -1.12064 D23 -3.09281 -0.00017 0.00000 -0.00673 -0.00672 -3.09953 D24 1.05616 -0.00012 0.00000 -0.00193 -0.00191 1.05425 D25 0.95711 -0.00024 0.00000 -0.01411 -0.01411 0.94299 D26 -1.02670 -0.00003 0.00000 -0.00919 -0.00919 -1.03589 D27 3.12227 0.00003 0.00000 -0.00440 -0.00438 3.11789 D28 2.98567 0.00012 0.00000 -0.01602 -0.01605 2.96962 D29 1.00186 0.00033 0.00000 -0.01111 -0.01112 0.99074 D30 -1.13235 0.00039 0.00000 -0.00631 -0.00632 -1.13867 D31 1.05874 -0.00136 0.00000 -0.01716 -0.01714 1.04160 D32 -0.96463 -0.00026 0.00000 -0.00571 -0.00571 -0.97034 D33 -2.99063 0.00003 0.00000 -0.00430 -0.00431 -2.99494 D34 0.96597 -0.00014 0.00000 -0.02840 -0.02841 0.93756 D35 -1.13610 -0.00019 0.00000 -0.02902 -0.02903 -1.16513 D36 3.05472 -0.00017 0.00000 -0.02873 -0.02874 3.02598 D37 3.10992 0.00018 0.00000 -0.01743 -0.01743 3.09250 D38 1.00786 0.00012 0.00000 -0.01805 -0.01805 0.98981 D39 -1.08451 0.00014 0.00000 -0.01776 -0.01775 -1.10227 D40 -1.13773 -0.00014 0.00000 -0.02461 -0.02461 -1.16234 D41 3.04339 -0.00020 0.00000 -0.02523 -0.02523 3.01816 D42 0.95102 -0.00018 0.00000 -0.02494 -0.02494 0.92608 D43 -1.67788 -0.00011 0.00000 0.06375 0.06375 -1.61412 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.131109 0.001800 NO RMS Displacement 0.032718 0.001200 NO Predicted change in Energy=-1.703120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.068727 1.814245 -1.971629 2 6 0 0.811398 1.977530 -0.925906 3 1 0 1.723555 1.914728 -0.335526 4 1 0 0.402572 2.980300 -0.825889 5 6 0 -0.200415 0.943719 -0.482142 6 1 0 -1.163534 1.120597 -0.956731 7 6 0 0.220365 -0.506568 -0.776466 8 1 0 0.139535 -0.606853 -1.865516 9 6 0 1.629211 -0.921976 -0.359268 10 1 0 2.340647 -0.335024 -0.941501 11 1 0 1.751499 -1.954561 -0.687091 12 6 0 1.953374 -0.821112 1.128080 13 1 0 1.222555 -1.361686 1.726127 14 1 0 1.965306 0.210536 1.474826 15 1 0 2.935214 -1.249774 1.323771 16 8 0 -0.425817 1.160130 0.937852 17 8 0 -1.576432 0.717240 1.345554 18 8 0 -0.648090 -1.443651 -0.174483 19 8 0 -1.966066 -1.251752 -0.664535 20 1 0 -2.325468 -0.645243 -0.001477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089228 0.000000 3 H 1.765143 1.088357 0.000000 4 H 1.765268 1.087516 1.766606 0.000000 5 C 2.141754 1.513096 2.160096 2.151609 0.000000 6 H 2.548363 2.153054 3.058075 2.434811 1.088172 7 C 2.744868 2.557810 2.883865 3.491975 1.538510 8 H 2.595452 2.830778 3.347888 3.744020 2.105603 9 C 3.225020 3.065458 2.838372 4.117055 2.615999 10 H 2.701537 2.772499 2.410268 3.841989 2.881526 11 H 4.039816 4.049958 3.885328 5.117785 3.500285 12 C 4.163641 3.654499 3.111235 4.546836 3.216559 13 H 4.876843 4.284004 3.903371 5.102745 3.495166 14 H 3.905610 3.196448 2.498017 3.925178 3.009589 15 H 4.871514 4.470696 3.772991 5.378554 4.231418 16 O 3.335657 2.381688 2.609734 2.666464 1.453968 17 O 4.382235 3.528398 3.892290 3.708512 2.298953 18 O 4.097692 3.794631 4.114528 4.593426 2.448388 19 O 4.507637 4.267421 4.873206 4.852499 2.823274 20 H 4.631537 4.192068 4.802044 4.611553 2.696607 6 7 8 9 10 6 H 0.000000 7 C 2.143674 0.000000 8 H 2.346905 1.096640 0.000000 9 C 3.511195 1.526914 2.141779 0.000000 10 H 3.794515 2.133602 2.402621 1.090710 0.000000 11 H 4.245788 2.109275 2.409031 1.090253 1.742044 12 C 4.222770 2.594139 3.506784 1.525602 2.160886 13 H 4.364960 2.828177 3.826565 2.169697 3.069267 14 H 4.065749 2.937238 3.893513 2.181615 2.505424 15 H 5.255385 3.511944 4.289605 2.155392 2.514305 16 O 2.033527 2.476756 3.361655 3.200129 3.663437 17 O 2.373541 3.037952 3.874110 3.983666 4.656327 18 O 2.730011 1.412347 2.044548 2.343585 3.278707 19 O 2.521403 2.312641 2.508347 3.623252 4.411901 20 H 2.319653 2.664790 3.090688 3.980463 4.769959 11 12 13 14 15 11 H 0.000000 12 C 2.149489 0.000000 13 H 2.540649 1.088107 0.000000 14 H 3.067122 1.088426 1.756904 0.000000 15 H 2.437512 1.089062 1.762843 1.759558 0.000000 16 O 4.133091 3.101944 3.114171 2.628219 4.153685 17 O 4.727080 3.856598 3.507292 3.580135 4.921846 18 O 2.506357 2.975204 2.668023 3.505194 3.888755 19 O 3.783483 4.331389 3.986810 4.708591 5.289225 20 H 4.336593 4.428919 4.010783 4.617637 5.458618 16 17 18 19 20 16 O 0.000000 17 O 1.298571 0.000000 18 O 2.840135 2.800318 0.000000 19 O 3.279814 2.840634 1.419168 0.000000 20 H 2.783951 2.057160 1.865740 0.967816 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 1.151286 1.722992 -2.017289 2 6 0 0.889469 1.928033 -0.980068 3 1 0 1.793458 1.854996 -0.378412 4 1 0 0.512461 2.946119 -0.916365 5 6 0 -0.159524 0.942078 -0.514272 6 1 0 -1.111845 1.134437 -1.004375 7 6 0 0.216757 -0.529698 -0.757789 8 1 0 0.143064 -0.662336 -1.843881 9 6 0 1.607357 -0.976507 -0.312749 10 1 0 2.342960 -0.431756 -0.905862 11 1 0 1.699187 -2.022503 -0.606198 12 6 0 1.920478 -0.838289 1.173962 13 1 0 1.166857 -1.335578 1.781198 14 1 0 1.962581 0.203069 1.487767 15 1 0 2.885990 -1.291750 1.393543 16 8 0 -0.391264 1.211210 0.895652 17 8 0 -1.559464 0.818864 1.305115 18 8 0 -0.687324 -1.418538 -0.135434 19 8 0 -1.993665 -1.200271 -0.645208 20 1 0 -2.339482 -0.561504 -0.005634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7005828 1.5101332 1.1889956 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 520.9755588595 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 = 520.9623362784 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999479 -0.008751 0.005860 -0.030496 Ang= -3.70 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) = -497.864045815 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 -0.000144802 -0.000286946 -0.000155448 2 6 -0.000338528 -0.000517042 0.000852840 3 1 0.000402834 -0.000224115 0.000210431 4 1 -0.000177826 0.000238437 0.000044092 5 6 -0.000840549 -0.000089654 -0.000478124 6 1 -0.000169739 0.000066033 -0.000623242 7 6 0.000294828 -0.000148621 -0.000665303 8 1 0.000310827 0.000197113 -0.000333823 9 6 -0.000658602 -0.000042409 0.000559805 10 1 -0.000047411 0.000625046 -0.000126124 11 1 -0.000133130 -0.000320208 -0.000191063 12 6 -0.000832868 0.000127259 -0.000420013 13 1 -0.000220399 -0.000216893 0.000051237 14 1 -0.000186029 0.000772888 0.000097063 15 1 0.000248091 -0.000047099 -0.000055538 16 8 0.003637763 0.000986046 0.000724651 17 8 -0.001389622 -0.000163676 -0.000030514 18 8 -0.000210453 -0.000012865 0.001514197 19 8 0.000131321 -0.001341894 -0.003172076 20 1 0.000324292 0.000398603 0.002196951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637763 RMS 0.000844116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003082606 RMS 0.000789458 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 3 2 5 4 6 7 DE= 6.39D-05 DEPred=-1.70D-04 R=-3.75D-01 Trust test=-3.75D-01 RLast= 1.53D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00274 0.00299 0.00471 0.00514 0.00805 Eigenvalues --- 0.01650 0.03059 0.03169 0.03895 0.04130 Eigenvalues --- 0.04681 0.04971 0.05371 0.05568 0.05575 Eigenvalues --- 0.05720 0.05765 0.07720 0.08076 0.08954 Eigenvalues --- 0.12641 0.15358 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16033 0.16071 0.17244 0.18837 Eigenvalues --- 0.19715 0.21422 0.24895 0.27138 0.27930 Eigenvalues --- 0.29081 0.29644 0.30367 0.32858 0.33585 Eigenvalues --- 0.33976 0.34057 0.34127 0.34234 0.34318 Eigenvalues --- 0.34335 0.34423 0.34492 0.35788 0.36660 Eigenvalues --- 0.37483 0.42039 0.52150 0.58400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.21332707D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41521 0.58479 Iteration 1 RMS(Cart)= 0.02246045 RMS(Int)= 0.00040541 Iteration 2 RMS(Cart)= 0.00038571 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00016 -0.00077 0.00133 0.00056 2.05890 R2 2.05670 0.00046 -0.00054 0.00155 0.00100 2.05770 R3 2.05511 0.00029 -0.00081 0.00151 0.00070 2.05581 R4 2.85934 -0.00099 -0.00401 0.00267 -0.00134 2.85800 R5 2.05635 0.00043 -0.00114 0.00192 0.00078 2.05713 R6 2.90736 -0.00016 -0.00486 0.00290 -0.00196 2.90540 R7 2.74760 0.00045 0.00071 0.00028 0.00099 2.74859 R8 2.07235 0.00029 -0.00127 0.00182 0.00055 2.07290 R9 2.88545 -0.00196 -0.00468 0.00168 -0.00300 2.88245 R10 2.66895 0.00071 0.00005 0.00109 0.00114 2.67009 R11 2.06114 0.00037 -0.00049 0.00135 0.00086 2.06200 R12 2.06028 0.00035 -0.00092 0.00173 0.00081 2.06109 R13 2.88297 -0.00049 -0.00329 0.00272 -0.00057 2.88240 R14 2.05622 0.00028 -0.00092 0.00160 0.00068 2.05690 R15 2.05683 0.00076 -0.00058 0.00187 0.00128 2.05811 R16 2.05803 0.00023 -0.00083 0.00153 0.00070 2.05872 R17 2.45394 0.00128 0.00148 0.00147 0.00295 2.45689 R18 2.68184 -0.00021 0.00263 -0.00068 0.00195 2.68378 R19 1.82891 0.00164 -0.00060 0.00221 0.00160 1.83051 A1 1.89034 0.00018 0.00090 -0.00064 0.00026 1.89060 A2 1.89161 0.00021 0.00103 -0.00044 0.00059 1.89219 A3 1.91466 -0.00046 -0.00139 -0.00004 -0.00142 1.91323 A4 1.89482 0.00014 0.00153 -0.00065 0.00088 1.89570 A5 1.94113 -0.00008 -0.00098 0.00089 -0.00008 1.94105 A6 1.93012 0.00003 -0.00097 0.00081 -0.00017 1.92995 A7 1.93145 0.00026 0.00265 -0.00009 0.00255 1.93400 A8 1.98785 -0.00084 -0.00340 -0.00020 -0.00359 1.98426 A9 1.86335 -0.00097 -0.00566 0.00077 -0.00489 1.85847 A10 1.88794 0.00035 0.00364 -0.00053 0.00310 1.89105 A11 1.83852 0.00056 0.00418 0.00137 0.00555 1.84408 A12 1.94931 0.00075 -0.00092 -0.00119 -0.00209 1.94722 A13 1.82970 0.00047 0.00369 -0.00048 0.00322 1.83293 A14 2.04490 -0.00308 -0.00618 -0.00137 -0.00755 2.03734 A15 1.95598 0.00243 0.00238 -0.00122 0.00116 1.95714 A16 1.89069 0.00111 0.00089 0.00216 0.00305 1.89374 A17 1.89366 -0.00049 0.00135 0.00274 0.00410 1.89775 A18 1.84459 -0.00032 -0.00168 -0.00128 -0.00298 1.84162 A19 1.88554 0.00036 -0.00191 -0.00043 -0.00233 1.88321 A20 1.85355 0.00064 0.00210 0.00030 0.00240 1.85596 A21 2.03135 -0.00204 -0.00414 -0.00084 -0.00498 2.02637 A22 1.85043 -0.00016 0.00240 0.00005 0.00245 1.85288 A23 1.92437 0.00062 -0.00084 0.00054 -0.00029 1.92408 A24 1.90914 0.00073 0.00303 0.00043 0.00346 1.91260 A25 1.93937 -0.00012 -0.00075 0.00038 -0.00037 1.93900 A26 1.95582 -0.00024 -0.00162 0.00070 -0.00092 1.95490 A27 1.91848 -0.00004 -0.00126 0.00083 -0.00042 1.91806 A28 1.87880 0.00014 0.00100 -0.00058 0.00041 1.87921 A29 1.88726 0.00011 0.00119 -0.00072 0.00048 1.88774 A30 1.88173 0.00017 0.00165 -0.00072 0.00093 1.88266 A31 1.97493 -0.00091 -0.00560 0.00051 -0.00509 1.96984 A32 1.91151 0.00039 -0.00454 0.00135 -0.00319 1.90831 A33 1.76506 -0.00246 -0.01044 0.00101 -0.00943 1.75562 D1 -1.21818 0.00006 0.00587 -0.00223 0.00364 -1.21455 D2 0.91315 0.00011 0.01018 -0.00314 0.00704 0.92019 D3 3.07299 -0.00020 0.00274 -0.00423 -0.00149 3.07149 D4 2.97411 0.00019 0.00627 -0.00198 0.00430 2.97841 D5 -1.17774 0.00023 0.01058 -0.00289 0.00770 -1.17004 D6 0.98210 -0.00007 0.00314 -0.00397 -0.00084 0.98126 D7 0.86734 0.00004 0.00565 -0.00229 0.00336 0.87070 D8 2.99868 0.00009 0.00996 -0.00321 0.00676 3.00544 D9 -1.12467 -0.00021 0.00252 -0.00429 -0.00177 -1.12645 D10 -1.24463 0.00017 0.01416 0.00658 0.02074 -1.22389 D11 0.85155 0.00008 0.01431 0.00815 0.02246 0.87401 D12 2.98802 -0.00076 0.00909 0.00422 0.01331 3.00133 D13 0.91051 0.00019 0.01796 0.00592 0.02388 0.93439 D14 3.00669 0.00009 0.01810 0.00749 0.02560 3.03229 D15 -1.14003 -0.00074 0.01289 0.00356 0.01646 -1.12357 D16 2.92599 0.00149 0.02470 0.00661 0.03130 2.95729 D17 -1.26102 0.00140 0.02485 0.00818 0.03302 -1.22800 D18 0.87544 0.00056 0.01963 0.00425 0.02388 0.89932 D19 2.72257 0.00013 -0.00984 0.00071 -0.00913 2.71345 D20 0.66839 0.00001 -0.01221 -0.00022 -0.01243 0.65596 D21 -1.37715 -0.00112 -0.01855 0.00022 -0.01833 -1.39548 D22 -1.12064 0.00066 0.00681 -0.00527 0.00154 -1.11910 D23 -3.09953 0.00037 0.00393 -0.00528 -0.00135 -3.10088 D24 1.05425 0.00028 0.00112 -0.00552 -0.00440 1.04985 D25 0.94299 0.00011 0.00825 -0.00514 0.00311 0.94610 D26 -1.03589 -0.00018 0.00537 -0.00515 0.00022 -1.03567 D27 3.11789 -0.00028 0.00256 -0.00539 -0.00283 3.11506 D28 2.96962 -0.00010 0.00938 -0.00160 0.00778 2.97740 D29 0.99074 -0.00039 0.00650 -0.00161 0.00489 0.99563 D30 -1.13867 -0.00048 0.00369 -0.00185 0.00184 -1.13683 D31 1.04160 0.00165 0.01003 -0.00745 0.00258 1.04418 D32 -0.97034 0.00001 0.00334 -0.00784 -0.00451 -0.97484 D33 -2.99494 -0.00087 0.00252 -0.01099 -0.00846 -3.00341 D34 0.93756 0.00021 0.01661 -0.00494 0.01168 0.94924 D35 -1.16513 0.00028 0.01698 -0.00494 0.01204 -1.15309 D36 3.02598 0.00025 0.01680 -0.00505 0.01176 3.03774 D37 3.09250 -0.00036 0.01019 -0.00572 0.00447 3.09697 D38 0.98981 -0.00030 0.01055 -0.00572 0.00484 0.99464 D39 -1.10227 -0.00033 0.01038 -0.00583 0.00455 -1.09771 D40 -1.16234 0.00023 0.01439 -0.00509 0.00930 -1.15303 D41 3.01816 0.00029 0.01475 -0.00509 0.00966 3.02782 D42 0.92608 0.00026 0.01458 -0.00520 0.00938 0.93547 D43 -1.61412 -0.00140 -0.03728 -0.02138 -0.05867 -1.67279 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.080925 0.001800 NO RMS Displacement 0.022525 0.001200 NO Predicted change in Energy=-1.612553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.049597 1.816122 -1.988384 2 6 0 0.813666 1.975128 -0.936664 3 1 0 1.737084 1.903603 -0.364072 4 1 0 0.411322 2.979441 -0.822753 5 6 0 -0.194234 0.943817 -0.480756 6 1 0 -1.165690 1.124070 -0.937703 7 6 0 0.222764 -0.504310 -0.785487 8 1 0 0.148889 -0.597918 -1.875918 9 6 0 1.627283 -0.918222 -0.358142 10 1 0 2.340921 -0.322814 -0.929848 11 1 0 1.757570 -1.949093 -0.689676 12 6 0 1.931784 -0.818410 1.133118 13 1 0 1.200727 -1.371347 1.720122 14 1 0 1.924817 0.212961 1.482941 15 1 0 2.917338 -1.234550 1.338949 16 8 0 -0.385735 1.156237 0.945339 17 8 0 -1.536857 0.726232 1.370024 18 8 0 -0.646449 -1.445313 -0.189327 19 8 0 -1.963654 -1.246744 -0.681773 20 1 0 -2.333009 -0.688067 0.018062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089524 0.000000 3 H 1.765978 1.088889 0.000000 4 H 1.766184 1.087889 1.767897 0.000000 5 C 2.140321 1.512387 2.159814 2.151145 0.000000 6 H 2.547619 2.154565 3.059873 2.437741 1.088586 7 C 2.741353 2.553356 2.875553 3.489049 1.537472 8 H 2.579052 2.818632 3.326507 3.738385 2.107405 9 C 3.235436 3.060741 2.823967 4.109283 2.607710 10 H 2.713496 2.759183 2.375217 3.826188 2.869329 11 H 4.045332 4.043695 3.866485 5.110826 3.496014 12 C 4.178850 3.652128 3.112691 4.534414 3.198435 13 H 4.892424 4.290364 3.918781 5.100856 3.485651 14 H 3.922529 3.192863 2.510971 3.906444 2.980039 15 H 4.885305 4.461601 3.760490 5.358246 4.211709 16 O 3.332020 2.377200 2.603743 2.661865 1.454490 17 O 4.376815 3.522145 3.887413 3.698733 2.296816 18 O 4.092693 3.793397 4.114244 4.593317 2.448953 19 O 4.490887 4.261330 4.870430 4.849848 2.823086 20 H 4.662490 4.231509 4.840294 4.657139 2.736096 6 7 8 9 10 6 H 0.000000 7 C 2.145366 0.000000 8 H 2.360848 1.096932 0.000000 9 C 3.508212 1.525327 2.142870 0.000000 10 H 3.793396 2.130815 2.403276 1.091164 0.000000 11 H 4.248682 2.110026 2.412613 1.090680 1.744353 12 C 4.201889 2.588523 3.504515 1.525299 2.160749 13 H 4.346386 2.825995 3.825711 2.169436 3.069496 14 H 4.029997 2.925274 3.885020 2.181212 2.506341 15 H 5.236158 3.508164 4.290104 2.155093 2.512163 16 O 2.038435 2.474560 3.364874 3.170913 3.624717 17 O 2.371001 3.042487 3.889891 3.962647 4.628938 18 O 2.726060 1.412949 2.048226 2.340124 3.276089 19 O 2.514559 2.311361 2.511930 3.620427 4.409598 20 H 2.357957 2.685412 3.123316 3.984774 4.783050 11 12 13 14 15 11 H 0.000000 12 C 2.152062 0.000000 13 H 2.539880 1.088465 0.000000 14 H 3.069644 1.089106 1.758008 0.000000 15 H 2.443554 1.089430 1.763734 1.760999 0.000000 16 O 4.112190 3.050473 3.083153 2.552927 4.096472 17 O 4.717306 3.804407 3.466522 3.501340 4.866773 18 O 2.506681 2.964650 2.657730 3.486798 3.883379 19 O 3.786933 4.318765 3.974662 4.683688 5.282760 20 H 4.338654 4.410079 3.981354 4.592038 5.441465 16 17 18 19 20 16 O 0.000000 17 O 1.300132 0.000000 18 O 2.850176 2.817802 0.000000 19 O 3.303278 2.878309 1.420198 0.000000 20 H 2.837812 2.112322 1.860354 0.968665 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 1.184167 1.657961 -2.054754 2 6 0 0.957286 1.877379 -1.011949 3 1 0 1.871270 1.762669 -0.431299 4 1 0 0.629032 2.912206 -0.942055 5 6 0 -0.124632 0.942116 -0.519963 6 1 0 -1.078934 1.173485 -0.989851 7 6 0 0.186399 -0.543970 -0.762093 8 1 0 0.109196 -0.677262 -1.848156 9 6 0 1.555628 -1.040958 -0.309504 10 1 0 2.312584 -0.523442 -0.900971 11 1 0 1.611274 -2.091488 -0.597385 12 6 0 1.862074 -0.901600 1.178182 13 1 0 1.090802 -1.374888 1.783074 14 1 0 1.929399 0.141205 1.485064 15 1 0 2.813970 -1.379505 1.407000 16 8 0 -0.304437 1.227108 0.894955 17 8 0 -1.485178 0.900164 1.330043 18 8 0 -0.751033 -1.393510 -0.132865 19 8 0 -2.048714 -1.120178 -0.641075 20 1 0 -2.378399 -0.507426 0.032836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6910267 1.5160896 1.2000222 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 521.2660639027 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 = 521.2528004371 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.003538 -0.003535 0.021985 Ang= 2.58 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) = -497.864199737 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012348 -0.000046242 -0.000023418 2 6 -0.000050777 -0.000094000 0.000107039 3 1 0.000047696 -0.000053524 0.000030347 4 1 -0.000006619 0.000023924 -0.000001052 5 6 -0.000120140 0.000218119 0.000012237 6 1 0.000049180 -0.000026553 -0.000017838 7 6 0.000048541 -0.000000076 0.000068302 8 1 -0.000005696 -0.000017877 0.000007552 9 6 -0.000021855 0.000067988 0.000071847 10 1 0.000007129 0.000062583 -0.000007536 11 1 0.000015512 -0.000018194 0.000011994 12 6 -0.000034365 -0.000009094 -0.000055798 13 1 -0.000016827 -0.000005596 -0.000007475 14 1 0.000004853 0.000020676 -0.000033174 15 1 0.000029440 -0.000030283 -0.000020912 16 8 0.000420722 0.000201558 -0.000178859 17 8 -0.000338847 -0.000152252 0.000131731 18 8 -0.000005252 -0.000079849 -0.000005358 19 8 -0.000130309 -0.000307877 -0.000238169 20 1 0.000119961 0.000246569 0.000148540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420722 RMS 0.000115909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394101 RMS 0.000079933 Search for a local minimum. Step number 8 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 3 2 5 4 6 7 8 DE= -1.54D-04 DEPred=-1.61D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.0607D-01 3.1267D-01 Trust test= 9.55D-01 RLast= 1.04D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00276 0.00298 0.00473 0.00547 0.00808 Eigenvalues --- 0.01758 0.03183 0.03496 0.03944 0.04163 Eigenvalues --- 0.04686 0.05156 0.05379 0.05573 0.05584 Eigenvalues --- 0.05702 0.05780 0.07693 0.08105 0.08910 Eigenvalues --- 0.12601 0.15603 0.15989 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.16050 0.17248 0.18748 Eigenvalues --- 0.19651 0.21429 0.24611 0.27357 0.28184 Eigenvalues --- 0.29145 0.29745 0.30736 0.32503 0.33594 Eigenvalues --- 0.33970 0.34057 0.34127 0.34233 0.34326 Eigenvalues --- 0.34334 0.34373 0.34491 0.35820 0.36918 Eigenvalues --- 0.39865 0.41885 0.51414 0.58667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.64086627D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82221 0.07389 0.10390 Iteration 1 RMS(Cart)= 0.00351462 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05890 0.00003 -0.00024 0.00036 0.00012 2.05902 R2 2.05770 0.00006 -0.00028 0.00047 0.00020 2.05790 R3 2.05581 0.00002 -0.00027 0.00040 0.00013 2.05594 R4 2.85800 -0.00017 -0.00047 0.00004 -0.00043 2.85757 R5 2.05713 -0.00004 -0.00034 0.00029 -0.00005 2.05708 R6 2.90540 0.00008 -0.00051 0.00108 0.00056 2.90596 R7 2.74859 -0.00005 -0.00005 0.00006 0.00001 2.74860 R8 2.07290 -0.00001 -0.00032 0.00035 0.00003 2.07293 R9 2.88245 -0.00005 -0.00030 0.00020 -0.00010 2.88235 R10 2.67009 0.00006 -0.00019 0.00061 0.00042 2.67051 R11 2.06200 0.00004 -0.00024 0.00042 0.00018 2.06218 R12 2.06109 0.00001 -0.00031 0.00040 0.00010 2.06118 R13 2.88240 -0.00012 -0.00048 0.00022 -0.00026 2.88214 R14 2.05690 0.00001 -0.00028 0.00037 0.00008 2.05698 R15 2.05811 0.00001 -0.00033 0.00044 0.00011 2.05822 R16 2.05872 0.00003 -0.00027 0.00042 0.00015 2.05887 R17 2.45689 0.00039 -0.00026 0.00098 0.00072 2.45762 R18 2.68378 0.00003 0.00012 0.00018 0.00030 2.68409 R19 1.83051 0.00020 -0.00039 0.00104 0.00065 1.83116 A1 1.89060 0.00003 0.00011 -0.00015 -0.00003 1.89057 A2 1.89219 0.00002 0.00008 0.00009 0.00017 1.89236 A3 1.91323 -0.00006 0.00001 -0.00047 -0.00046 1.91277 A4 1.89570 0.00003 0.00012 0.00018 0.00029 1.89599 A5 1.94105 -0.00005 -0.00016 -0.00013 -0.00029 1.94076 A6 1.92995 0.00003 -0.00014 0.00047 0.00033 1.93028 A7 1.93400 0.00009 0.00002 0.00031 0.00033 1.93433 A8 1.98426 -0.00017 0.00003 -0.00117 -0.00114 1.98312 A9 1.85847 -0.00003 -0.00014 -0.00055 -0.00069 1.85778 A10 1.89105 0.00003 0.00009 0.00040 0.00050 1.89154 A11 1.84408 0.00000 -0.00024 0.00101 0.00076 1.84484 A12 1.94722 0.00010 0.00021 0.00016 0.00037 1.94760 A13 1.83293 0.00004 0.00008 -0.00029 -0.00021 1.83272 A14 2.03734 -0.00017 0.00025 -0.00119 -0.00095 2.03639 A15 1.95714 0.00009 0.00022 0.00121 0.00143 1.95857 A16 1.89374 0.00002 -0.00038 0.00001 -0.00038 1.89337 A17 1.89775 -0.00005 -0.00049 0.00021 -0.00028 1.89747 A18 1.84162 0.00007 0.00023 0.00010 0.00033 1.84195 A19 1.88321 -0.00002 0.00008 -0.00027 -0.00019 1.88301 A20 1.85596 0.00001 -0.00005 0.00023 0.00017 1.85613 A21 2.02637 0.00003 0.00015 -0.00015 0.00000 2.02637 A22 1.85288 0.00002 -0.00001 0.00023 0.00022 1.85310 A23 1.92408 -0.00001 -0.00010 -0.00005 -0.00014 1.92394 A24 1.91260 -0.00002 -0.00008 0.00005 -0.00003 1.91258 A25 1.93900 -0.00001 -0.00007 0.00006 -0.00001 1.93899 A26 1.95490 -0.00004 -0.00012 -0.00008 -0.00021 1.95469 A27 1.91806 -0.00003 -0.00015 -0.00002 -0.00017 1.91789 A28 1.87921 0.00003 0.00010 0.00007 0.00017 1.87939 A29 1.88774 0.00002 0.00013 -0.00001 0.00011 1.88785 A30 1.88266 0.00003 0.00013 -0.00001 0.00012 1.88277 A31 1.96984 -0.00001 -0.00009 -0.00001 -0.00010 1.96974 A32 1.90831 -0.00003 -0.00024 0.00111 0.00087 1.90919 A33 1.75562 -0.00031 -0.00018 -0.00158 -0.00175 1.75387 D1 -1.21455 0.00001 0.00040 0.00017 0.00056 -1.21398 D2 0.92019 -0.00002 0.00056 0.00007 0.00063 0.92082 D3 3.07149 -0.00002 0.00075 -0.00087 -0.00012 3.07137 D4 2.97841 0.00004 0.00035 0.00073 0.00108 2.97949 D5 -1.17004 0.00001 0.00051 0.00064 0.00115 -1.16888 D6 0.98126 0.00001 0.00071 -0.00030 0.00040 0.98167 D7 0.87070 0.00002 0.00041 0.00028 0.00068 0.87139 D8 3.00544 -0.00001 0.00057 0.00018 0.00075 3.00619 D9 -1.12645 -0.00001 0.00076 -0.00076 0.00000 -1.12644 D10 -1.22389 -0.00002 -0.00117 -0.00291 -0.00408 -1.22797 D11 0.87401 -0.00007 -0.00145 -0.00383 -0.00528 0.86873 D12 3.00133 -0.00003 -0.00075 -0.00361 -0.00436 2.99697 D13 0.93439 -0.00001 -0.00105 -0.00302 -0.00408 0.93031 D14 3.03229 -0.00005 -0.00133 -0.00394 -0.00528 3.02701 D15 -1.12357 -0.00002 -0.00064 -0.00372 -0.00436 -1.12793 D16 2.95729 0.00006 -0.00118 -0.00147 -0.00264 2.95464 D17 -1.22800 0.00002 -0.00146 -0.00239 -0.00385 -1.23185 D18 0.89932 0.00005 -0.00076 -0.00217 -0.00293 0.89640 D19 2.71345 0.00010 -0.00012 0.00173 0.00161 2.71506 D20 0.65596 0.00002 0.00004 0.00115 0.00119 0.65715 D21 -1.39548 -0.00007 -0.00004 -0.00001 -0.00005 -1.39552 D22 -1.11910 0.00004 0.00094 0.00087 0.00181 -1.11729 D23 -3.10088 0.00003 0.00094 0.00063 0.00156 -3.09931 D24 1.04985 0.00003 0.00098 0.00048 0.00146 1.05131 D25 0.94610 0.00000 0.00091 -0.00028 0.00064 0.94674 D26 -1.03567 -0.00001 0.00092 -0.00052 0.00039 -1.03528 D27 3.11506 -0.00001 0.00096 -0.00066 0.00030 3.11535 D28 2.97740 -0.00001 0.00028 0.00002 0.00031 2.97771 D29 0.99563 -0.00003 0.00029 -0.00022 0.00006 0.99569 D30 -1.13683 -0.00002 0.00033 -0.00037 -0.00004 -1.13687 D31 1.04418 0.00008 0.00132 -0.00072 0.00061 1.04478 D32 -0.97484 0.00001 0.00139 -0.00118 0.00021 -0.97463 D33 -3.00341 -0.00002 0.00195 -0.00134 0.00061 -3.00280 D34 0.94924 0.00001 0.00088 -0.00231 -0.00144 0.94780 D35 -1.15309 0.00000 0.00088 -0.00239 -0.00151 -1.15460 D36 3.03774 0.00001 0.00090 -0.00231 -0.00141 3.03633 D37 3.09697 -0.00001 0.00102 -0.00283 -0.00181 3.09516 D38 0.99464 -0.00002 0.00102 -0.00290 -0.00189 0.99276 D39 -1.09771 -0.00001 0.00103 -0.00282 -0.00179 -1.09950 D40 -1.15303 -0.00001 0.00090 -0.00255 -0.00164 -1.15468 D41 3.02782 -0.00001 0.00090 -0.00262 -0.00172 3.02611 D42 0.93547 -0.00001 0.00092 -0.00254 -0.00162 0.93385 D43 -1.67279 0.00030 0.00381 0.00794 0.01175 -1.66104 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010067 0.001800 NO RMS Displacement 0.003515 0.001200 NO Predicted change in Energy=-3.489122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.053397 1.813218 -1.985047 2 6 0 0.815381 1.972826 -0.933822 3 1 0 1.737326 1.898646 -0.359000 4 1 0 0.415148 2.978143 -0.820679 5 6 0 -0.195674 0.943637 -0.480871 6 1 0 -1.165536 1.125404 -0.940534 7 6 0 0.221081 -0.505020 -0.784914 8 1 0 0.146294 -0.599212 -1.875249 9 6 0 1.626667 -0.916893 -0.359292 10 1 0 2.338647 -0.320098 -0.931800 11 1 0 1.758232 -1.947610 -0.690969 12 6 0 1.932837 -0.816579 1.131451 13 1 0 1.202428 -1.369357 1.719490 14 1 0 1.926269 0.215041 1.480725 15 1 0 2.918737 -1.232670 1.336135 16 8 0 -0.389635 1.156718 0.944801 17 8 0 -1.542184 0.727471 1.367549 18 8 0 -0.646559 -1.447189 -0.187776 19 8 0 -1.964902 -1.251590 -0.678826 20 1 0 -2.329820 -0.684063 0.016679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089587 0.000000 3 H 1.766094 1.088993 0.000000 4 H 1.766399 1.087957 1.768224 0.000000 5 C 2.139835 1.512159 2.159486 2.151229 0.000000 6 H 2.547107 2.154577 3.059852 2.438354 1.088560 7 C 2.739944 2.552467 2.873676 3.488749 1.537769 8 H 2.579672 2.819458 3.327115 3.739234 2.107514 9 C 3.228811 3.055936 2.817713 4.105114 2.607159 10 H 2.704115 2.752789 2.369075 3.819764 2.867603 11 H 4.039214 4.039525 3.860612 5.107224 3.495883 12 C 4.171547 3.646209 3.103565 4.529250 3.198202 13 H 4.886163 4.284864 3.909742 5.096374 3.485142 14 H 3.915055 3.186521 2.500963 3.900600 2.980160 15 H 4.877210 4.455560 3.751580 5.352640 4.211576 16 O 3.331267 2.376409 2.602751 2.661238 1.454498 17 O 4.376732 3.522120 3.886876 3.699326 2.297057 18 O 4.092711 3.793462 4.111792 4.594709 2.450561 19 O 4.495485 4.265191 4.871629 4.855451 2.826372 20 H 4.657195 4.225494 4.832514 4.652716 2.729751 6 7 8 9 10 6 H 0.000000 7 C 2.145974 0.000000 8 H 2.359850 1.096948 0.000000 9 C 3.507879 1.525276 2.142557 0.000000 10 H 3.790627 2.130695 2.403001 1.091258 0.000000 11 H 4.249013 2.110148 2.412268 1.090732 1.744613 12 C 4.202896 2.588365 3.504173 1.525162 2.160597 13 H 4.348197 2.825272 3.825009 2.169341 3.069410 14 H 4.031193 2.925624 3.885085 2.180986 2.505336 15 H 5.236890 3.507944 4.289603 2.154909 2.512532 16 O 2.038993 2.475128 3.364995 3.172695 3.625761 17 O 2.372227 3.043228 3.889317 3.965795 4.630902 18 O 2.730241 1.413172 2.048230 2.340553 3.276486 19 O 2.521424 2.312388 2.512801 3.621255 4.410466 20 H 2.354991 2.679870 3.117327 3.981124 4.777726 11 12 13 14 15 11 H 0.000000 12 C 2.151961 0.000000 13 H 2.540396 1.088508 0.000000 14 H 3.069455 1.089162 1.758201 0.000000 15 H 2.442757 1.089507 1.763905 1.761183 0.000000 16 O 4.114113 3.053295 3.084779 2.556830 4.099712 17 O 4.720837 3.809935 3.471807 3.507928 4.872674 18 O 2.507318 2.965014 2.657532 3.488029 3.883253 19 O 3.787653 4.319572 3.974641 4.685710 5.283025 20 H 4.336990 4.408006 3.980699 4.589783 5.439603 16 17 18 19 20 16 O 0.000000 17 O 1.300514 0.000000 18 O 2.851152 2.819632 0.000000 19 O 3.304176 2.878025 1.420358 0.000000 20 H 2.830936 2.106573 1.859444 0.969010 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 1.195120 1.648848 -2.053036 2 6 0 0.965143 1.871534 -1.011536 3 1 0 1.876378 1.753717 -0.427004 4 1 0 0.641044 2.907960 -0.944974 5 6 0 -0.122328 0.941639 -0.522324 6 1 0 -1.073771 1.175248 -0.996820 7 6 0 0.185790 -0.546026 -0.760335 8 1 0 0.108936 -0.681839 -1.846127 9 6 0 1.554592 -1.042970 -0.306577 10 1 0 2.311890 -0.526679 -0.898850 11 1 0 1.609837 -2.094129 -0.592424 12 6 0 1.860873 -0.900904 1.180746 13 1 0 1.088436 -1.371287 1.786494 14 1 0 1.930261 0.142568 1.485091 15 1 0 2.811832 -1.380282 1.410747 16 8 0 -0.306006 1.230636 0.891291 17 8 0 -1.489384 0.907700 1.323341 18 8 0 -0.752771 -1.393669 -0.129734 19 8 0 -2.050530 -1.121571 -0.638852 20 1 0 -2.374852 -0.498523 0.028686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6925426 1.5157557 1.1983831 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 521.2196731742 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 = 521.2064010251 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001246 0.000770 0.000762 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864201982 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001840 0.000008403 0.000006650 2 6 0.000013922 0.000035322 -0.000031307 3 1 -0.000037347 0.000006926 -0.000013465 4 1 0.000009128 -0.000023467 -0.000008340 5 6 -0.000042366 0.000016697 0.000125672 6 1 -0.000016679 -0.000007945 0.000038526 7 6 -0.000031122 -0.000131857 -0.000036059 8 1 -0.000024079 0.000006308 0.000016245 9 6 0.000005702 -0.000021497 0.000020404 10 1 -0.000021799 -0.000037434 0.000012608 11 1 0.000006124 0.000023113 0.000012841 12 6 -0.000016829 -0.000017079 -0.000001865 13 1 0.000013419 0.000011766 -0.000013342 14 1 -0.000003197 -0.000011019 -0.000001381 15 1 -0.000019110 0.000009122 -0.000001127 16 8 0.000029906 0.000029472 -0.000094163 17 8 -0.000012148 -0.000079944 -0.000024332 18 8 0.000155611 0.000023054 -0.000029869 19 8 0.000065217 0.000146229 0.000062684 20 1 -0.000076193 0.000013829 -0.000040382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155611 RMS 0.000046732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295012 RMS 0.000058898 Search for a local minimum. Step number 9 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 3 2 5 4 6 7 8 9 DE= -2.24D-06 DEPred=-3.49D-06 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.7838D-01 5.6182D-02 Trust test= 6.43D-01 RLast= 1.87D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00276 0.00294 0.00473 0.00701 0.00772 Eigenvalues --- 0.01685 0.03189 0.03529 0.04032 0.04200 Eigenvalues --- 0.04696 0.05153 0.05386 0.05574 0.05590 Eigenvalues --- 0.05730 0.05786 0.07722 0.08137 0.08909 Eigenvalues --- 0.12591 0.15789 0.15987 0.16000 0.16001 Eigenvalues --- 0.16006 0.16016 0.16295 0.17263 0.18731 Eigenvalues --- 0.19970 0.22186 0.24376 0.27392 0.28117 Eigenvalues --- 0.29162 0.29760 0.31140 0.33443 0.33809 Eigenvalues --- 0.34027 0.34060 0.34128 0.34279 0.34331 Eigenvalues --- 0.34345 0.34479 0.34498 0.36552 0.37425 Eigenvalues --- 0.40457 0.44738 0.51364 0.57986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.27759801D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70711 0.24936 0.02292 0.02062 Iteration 1 RMS(Cart)= 0.00262383 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00001 -0.00009 0.00008 -0.00001 2.05901 R2 2.05790 -0.00004 -0.00012 0.00007 -0.00005 2.05785 R3 2.05594 -0.00003 -0.00010 0.00005 -0.00004 2.05590 R4 2.85757 0.00002 0.00004 -0.00016 -0.00012 2.85745 R5 2.05708 0.00000 -0.00006 0.00002 -0.00004 2.05704 R6 2.90596 0.00000 -0.00025 0.00041 0.00016 2.90612 R7 2.74860 -0.00013 -0.00002 -0.00029 -0.00031 2.74829 R8 2.07293 -0.00002 -0.00008 0.00003 -0.00004 2.07289 R9 2.88235 -0.00001 -0.00001 -0.00011 -0.00011 2.88224 R10 2.67051 -0.00021 -0.00017 -0.00010 -0.00027 2.67024 R11 2.06218 -0.00004 -0.00011 0.00005 -0.00006 2.06212 R12 2.06118 -0.00003 -0.00010 0.00004 -0.00005 2.06113 R13 2.88214 -0.00002 -0.00002 -0.00015 -0.00017 2.88197 R14 2.05698 -0.00002 -0.00009 0.00004 -0.00005 2.05694 R15 2.05822 -0.00001 -0.00011 0.00010 -0.00001 2.05821 R16 2.05887 -0.00002 -0.00010 0.00007 -0.00003 2.05884 R17 2.45762 0.00003 -0.00029 0.00043 0.00014 2.45776 R18 2.68409 0.00002 -0.00008 0.00009 0.00001 2.68410 R19 1.83116 0.00001 -0.00028 0.00046 0.00018 1.83134 A1 1.89057 0.00000 0.00003 -0.00001 0.00002 1.89059 A2 1.89236 -0.00001 -0.00004 0.00006 0.00002 1.89238 A3 1.91277 0.00001 0.00015 -0.00023 -0.00008 1.91269 A4 1.89599 0.00000 -0.00007 0.00015 0.00008 1.89607 A5 1.94076 0.00000 0.00005 -0.00017 -0.00012 1.94064 A6 1.93028 0.00000 -0.00012 0.00021 0.00009 1.93037 A7 1.93433 -0.00003 -0.00011 0.00018 0.00007 1.93440 A8 1.98312 0.00009 0.00037 -0.00027 0.00010 1.98322 A9 1.85778 0.00005 0.00022 -0.00003 0.00018 1.85796 A10 1.89154 -0.00003 -0.00015 0.00002 -0.00013 1.89141 A11 1.84484 0.00000 -0.00032 0.00026 -0.00005 1.84478 A12 1.94760 -0.00010 -0.00005 -0.00012 -0.00017 1.94742 A13 1.83272 -0.00002 0.00005 -0.00007 -0.00002 1.83270 A14 2.03639 0.00012 0.00039 -0.00034 0.00005 2.03645 A15 1.95857 -0.00017 -0.00039 -0.00005 -0.00044 1.95813 A16 1.89337 0.00000 0.00001 0.00045 0.00046 1.89383 A17 1.89747 0.00003 -0.00005 -0.00001 -0.00006 1.89741 A18 1.84195 0.00003 -0.00003 0.00006 0.00003 1.84198 A19 1.88301 0.00002 0.00009 -0.00003 0.00006 1.88307 A20 1.85613 0.00003 -0.00008 0.00020 0.00012 1.85625 A21 2.02637 -0.00006 0.00007 -0.00028 -0.00021 2.02616 A22 1.85310 -0.00001 -0.00009 0.00011 0.00002 1.85312 A23 1.92394 0.00002 0.00002 0.00005 0.00007 1.92401 A24 1.91258 0.00001 -0.00004 0.00000 -0.00004 1.91254 A25 1.93899 0.00000 -0.00001 -0.00002 -0.00003 1.93896 A26 1.95469 0.00000 0.00004 -0.00011 -0.00007 1.95462 A27 1.91789 0.00001 0.00002 -0.00002 0.00000 1.91789 A28 1.87939 0.00000 -0.00003 0.00006 0.00002 1.87941 A29 1.88785 0.00000 -0.00001 0.00006 0.00005 1.88790 A30 1.88277 0.00000 -0.00002 0.00005 0.00003 1.88281 A31 1.96974 -0.00012 0.00005 -0.00045 -0.00039 1.96935 A32 1.90919 -0.00030 -0.00028 -0.00015 -0.00042 1.90877 A33 1.75387 0.00016 0.00056 -0.00032 0.00024 1.75411 D1 -1.21398 0.00000 -0.00012 -0.00019 -0.00030 -1.21429 D2 0.92082 0.00001 -0.00013 -0.00022 -0.00035 0.92047 D3 3.07137 -0.00002 0.00020 -0.00057 -0.00038 3.07100 D4 2.97949 0.00000 -0.00028 0.00008 -0.00020 2.97929 D5 -1.16888 0.00001 -0.00030 0.00005 -0.00025 -1.16914 D6 0.98167 -0.00002 0.00003 -0.00030 -0.00027 0.98139 D7 0.87139 0.00000 -0.00015 -0.00013 -0.00028 0.87111 D8 3.00619 0.00001 -0.00016 -0.00016 -0.00032 3.00587 D9 -1.12644 -0.00002 0.00017 -0.00051 -0.00035 -1.12679 D10 -1.22797 -0.00001 0.00079 0.00166 0.00245 -1.22552 D11 0.86873 0.00005 0.00107 0.00198 0.00306 0.87178 D12 2.99697 0.00005 0.00102 0.00175 0.00277 2.99973 D13 0.93031 0.00000 0.00079 0.00172 0.00251 0.93282 D14 3.02701 0.00006 0.00107 0.00204 0.00311 3.03012 D15 -1.12793 0.00006 0.00101 0.00181 0.00282 -1.12511 D16 2.95464 -0.00007 0.00028 0.00199 0.00227 2.95691 D17 -1.23185 -0.00001 0.00056 0.00231 0.00287 -1.22897 D18 0.89640 -0.00001 0.00051 0.00207 0.00258 0.89898 D19 2.71506 0.00002 -0.00042 0.00487 0.00445 2.71951 D20 0.65715 0.00002 -0.00024 0.00455 0.00431 0.66146 D21 -1.39552 0.00010 0.00016 0.00443 0.00459 -1.39093 D22 -1.11729 -0.00006 -0.00036 0.00008 -0.00028 -1.11757 D23 -3.09931 -0.00006 -0.00026 -0.00013 -0.00039 -3.09971 D24 1.05131 -0.00005 -0.00020 -0.00009 -0.00029 1.05102 D25 0.94674 0.00000 -0.00003 0.00011 0.00008 0.94682 D26 -1.03528 0.00000 0.00006 -0.00010 -0.00004 -1.03531 D27 3.11535 0.00001 0.00013 -0.00007 0.00006 3.11541 D28 2.97771 0.00005 -0.00010 0.00034 0.00024 2.97795 D29 0.99569 0.00005 0.00000 0.00013 0.00013 0.99582 D30 -1.13687 0.00006 0.00006 0.00016 0.00023 -1.13664 D31 1.04478 -0.00010 0.00006 -0.00271 -0.00265 1.04213 D32 -0.97463 -0.00001 0.00025 -0.00259 -0.00234 -0.97697 D33 -3.00280 -0.00004 0.00028 -0.00314 -0.00286 -3.00565 D34 0.94780 0.00000 0.00050 -0.00081 -0.00031 0.94749 D35 -1.15460 0.00000 0.00052 -0.00078 -0.00027 -1.15487 D36 3.03633 0.00000 0.00049 -0.00076 -0.00027 3.03606 D37 3.09516 0.00000 0.00070 -0.00103 -0.00033 3.09482 D38 0.99276 0.00000 0.00071 -0.00101 -0.00029 0.99247 D39 -1.09950 0.00000 0.00069 -0.00098 -0.00029 -1.09979 D40 -1.15468 0.00000 0.00058 -0.00087 -0.00029 -1.15496 D41 3.02611 0.00000 0.00060 -0.00085 -0.00024 3.02586 D42 0.93385 0.00000 0.00058 -0.00082 -0.00025 0.93361 D43 -1.66104 0.00001 -0.00220 0.00246 0.00025 -1.66078 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011598 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-1.017556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.050685 1.813636 -1.987245 2 6 0 0.814133 1.973477 -0.935729 3 1 0 1.736952 1.900143 -0.362250 4 1 0 0.413287 2.978500 -0.822363 5 6 0 -0.195310 0.943609 -0.480946 6 1 0 -1.166096 1.124484 -0.938964 7 6 0 0.221932 -0.504892 -0.785483 8 1 0 0.147805 -0.598531 -1.875888 9 6 0 1.626987 -0.916995 -0.358547 10 1 0 2.339635 -0.320035 -0.929992 11 1 0 1.758936 -1.947589 -0.690359 12 6 0 1.931250 -0.817208 1.132532 13 1 0 1.199907 -1.369914 1.719430 14 1 0 1.924509 0.214330 1.482027 15 1 0 2.916753 -1.233632 1.338362 16 8 0 -0.387124 1.156465 0.944883 17 8 0 -1.536667 0.721334 1.370025 18 8 0 -0.646361 -1.446969 -0.189489 19 8 0 -1.964680 -1.248182 -0.679336 20 1 0 -2.328396 -0.681209 0.017383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089584 0.000000 3 H 1.766085 1.088967 0.000000 4 H 1.766391 1.087934 1.768233 0.000000 5 C 2.139717 1.512096 2.159325 2.151218 0.000000 6 H 2.547144 2.154555 3.059727 2.438323 1.088541 7 C 2.739825 2.552566 2.873779 3.488839 1.537852 8 H 2.578011 2.818354 3.325636 3.738388 2.107554 9 C 3.231274 3.057564 2.819285 4.106468 2.607220 10 H 2.707717 2.754521 2.369546 3.821353 2.867819 11 H 4.041083 4.040745 3.861759 5.108283 3.495992 12 C 4.174895 3.648778 3.107430 4.531361 3.197819 13 H 4.888425 4.286835 3.913449 5.097861 3.484347 14 H 3.918826 3.189526 2.505694 3.903158 2.979722 15 H 4.881365 4.458480 3.755604 5.355197 4.211318 16 O 3.331148 2.376390 2.602566 2.661508 1.454334 17 O 4.377075 3.522872 3.886766 3.701849 2.296680 18 O 4.091874 3.793332 4.112564 4.594362 2.450154 19 O 4.491969 4.262233 4.869761 4.851806 2.823823 20 H 4.654135 4.222709 4.830585 4.649244 2.727346 6 7 8 9 10 6 H 0.000000 7 C 2.145937 0.000000 8 H 2.360708 1.096925 0.000000 9 C 3.507967 1.525216 2.142831 0.000000 10 H 3.791684 2.130662 2.403414 1.091227 0.000000 11 H 4.249147 2.110167 2.412712 1.090704 1.744582 12 C 4.201764 2.588067 3.504152 1.525073 2.160547 13 H 4.345924 2.824764 3.824691 2.169222 3.069310 14 H 4.030064 2.925346 3.884972 2.180854 2.505137 15 H 5.236085 3.507683 4.289735 2.154821 2.512599 16 O 2.038798 2.474919 3.364953 3.170932 3.623593 17 O 2.373033 3.040151 3.887858 3.959898 4.626041 18 O 2.728408 1.413028 2.048044 2.340420 3.276354 19 O 2.516881 2.311930 2.513240 3.621142 4.410376 20 H 2.350759 2.679525 3.118154 3.980198 4.776869 11 12 13 14 15 11 H 0.000000 12 C 2.151833 0.000000 13 H 2.540336 1.088484 0.000000 14 H 3.069295 1.089157 1.758191 0.000000 15 H 2.442537 1.089491 1.763901 1.761188 0.000000 16 O 4.112754 3.050485 3.082399 2.553388 4.096706 17 O 4.714800 3.801312 3.461826 3.499906 4.863728 18 O 2.507378 2.964527 2.656806 3.487585 3.882734 19 O 3.788748 4.318203 3.972847 4.683612 5.282018 20 H 4.337154 4.405297 3.977462 4.586324 5.437072 16 17 18 19 20 16 O 0.000000 17 O 1.300590 0.000000 18 O 2.851644 2.815363 0.000000 19 O 3.302892 2.874381 1.420363 0.000000 20 H 2.829459 2.103236 1.859685 0.969105 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 1.194231 1.651419 -2.052444 2 6 0 0.966988 1.872466 -1.009999 3 1 0 1.879289 1.751912 -0.427744 4 1 0 0.644759 2.909271 -0.940679 5 6 0 -0.120797 0.943343 -0.520217 6 1 0 -1.073010 1.179512 -0.991849 7 6 0 0.184126 -0.544419 -0.762241 8 1 0 0.106892 -0.677140 -1.848365 9 6 0 1.551509 -1.045745 -0.309231 10 1 0 2.310290 -0.529780 -0.899831 11 1 0 1.604454 -2.096308 -0.597586 12 6 0 1.857223 -0.908073 1.178530 13 1 0 1.083173 -1.377870 1.782629 14 1 0 1.929118 0.134495 1.485364 15 1 0 2.806776 -1.390466 1.407955 16 8 0 -0.300679 1.229253 0.894345 17 8 0 -1.481984 0.902169 1.329165 18 8 0 -0.756643 -1.391138 -0.134013 19 8 0 -2.053843 -1.111610 -0.640540 20 1 0 -2.375068 -0.489873 0.029850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6928345 1.5162419 1.2004385 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 521.3412110123 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 = 521.3279405385 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001397 -0.000496 0.001236 Ang= -0.22 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) = -497.864202704 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003794 0.000012378 0.000007703 2 6 0.000028993 0.000004924 -0.000020963 3 1 -0.000010193 0.000015636 -0.000006024 4 1 0.000009816 -0.000010411 -0.000002272 5 6 0.000004965 -0.000014652 0.000090120 6 1 0.000006475 0.000004270 -0.000003924 7 6 -0.000055148 -0.000019652 -0.000030170 8 1 0.000000061 0.000015442 -0.000008186 9 6 -0.000005371 -0.000004472 -0.000014887 10 1 -0.000006348 -0.000023930 -0.000002774 11 1 0.000002904 0.000005052 -0.000005592 12 6 0.000024271 0.000004499 0.000032160 13 1 0.000007575 0.000004168 0.000000242 14 1 0.000010222 -0.000022459 0.000000648 15 1 -0.000010254 0.000000967 0.000003111 16 8 -0.000048234 0.000007469 -0.000067903 17 8 -0.000018820 0.000040337 0.000050956 18 8 0.000024092 0.000014829 -0.000018033 19 8 0.000002839 0.000027150 0.000046822 20 1 0.000028360 -0.000061546 -0.000051035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090120 RMS 0.000026279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136013 RMS 0.000032849 Search for a local minimum. Step number 10 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 3 2 5 4 6 7 8 9 10 DE= -7.23D-07 DEPred=-1.02D-06 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.7838D-01 3.6821D-02 Trust test= 7.10D-01 RLast= 1.23D-02 DXMaxT set to 1.06D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00275 0.00289 0.00472 0.00747 0.00925 Eigenvalues --- 0.01699 0.03192 0.03475 0.04030 0.04309 Eigenvalues --- 0.04720 0.05134 0.05386 0.05574 0.05586 Eigenvalues --- 0.05778 0.05920 0.07706 0.08204 0.08910 Eigenvalues --- 0.12582 0.15751 0.15987 0.16000 0.16001 Eigenvalues --- 0.16004 0.16065 0.16264 0.17304 0.19316 Eigenvalues --- 0.20423 0.22125 0.24983 0.26969 0.29070 Eigenvalues --- 0.29671 0.29965 0.30729 0.33391 0.33750 Eigenvalues --- 0.34027 0.34061 0.34129 0.34266 0.34335 Eigenvalues --- 0.34362 0.34466 0.34517 0.36211 0.37202 Eigenvalues --- 0.41486 0.47002 0.51548 0.57050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.93957870D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61847 0.28821 0.08386 0.00921 0.00025 Iteration 1 RMS(Cart)= 0.00088248 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 -0.00001 -0.00001 0.00000 -0.00002 2.05900 R2 2.05785 -0.00001 -0.00001 -0.00002 -0.00003 2.05782 R3 2.05590 -0.00001 0.00000 -0.00003 -0.00003 2.05587 R4 2.85745 0.00004 0.00010 0.00002 0.00011 2.85756 R5 2.05704 0.00000 0.00001 0.00000 0.00001 2.05705 R6 2.90612 0.00007 -0.00010 0.00020 0.00011 2.90622 R7 2.74829 0.00000 0.00011 -0.00016 -0.00005 2.74824 R8 2.07289 0.00001 0.00001 0.00001 0.00002 2.07291 R9 2.88224 0.00003 0.00008 -0.00002 0.00005 2.88230 R10 2.67024 -0.00003 0.00005 -0.00018 -0.00013 2.67011 R11 2.06212 -0.00002 0.00000 -0.00004 -0.00004 2.06208 R12 2.06113 0.00000 0.00000 -0.00001 -0.00001 2.06113 R13 2.88197 0.00004 0.00009 0.00000 0.00009 2.88206 R14 2.05694 -0.00001 0.00000 -0.00002 -0.00001 2.05692 R15 2.05821 -0.00002 -0.00002 -0.00002 -0.00003 2.05818 R16 2.05884 -0.00001 -0.00001 -0.00001 -0.00002 2.05882 R17 2.45776 0.00002 -0.00015 0.00014 -0.00001 2.45775 R18 2.68410 -0.00003 -0.00005 -0.00006 -0.00010 2.68399 R19 1.83134 -0.00008 -0.00014 0.00001 -0.00014 1.83120 A1 1.89059 -0.00001 -0.00001 0.00001 0.00000 1.89059 A2 1.89238 -0.00001 -0.00003 -0.00002 -0.00005 1.89233 A3 1.91269 0.00002 0.00009 0.00000 0.00009 1.91278 A4 1.89607 -0.00001 -0.00006 -0.00002 -0.00008 1.89599 A5 1.94064 0.00001 0.00007 -0.00001 0.00007 1.94070 A6 1.93037 0.00000 -0.00006 0.00003 -0.00003 1.93034 A7 1.93440 0.00002 -0.00008 -0.00003 -0.00011 1.93429 A8 1.98322 -0.00006 0.00010 -0.00020 -0.00010 1.98312 A9 1.85796 -0.00003 0.00004 -0.00003 0.00001 1.85797 A10 1.89141 0.00000 -0.00002 -0.00007 -0.00009 1.89132 A11 1.84478 -0.00003 -0.00010 -0.00001 -0.00012 1.84467 A12 1.94742 0.00011 0.00005 0.00036 0.00041 1.94784 A13 1.83270 -0.00004 0.00000 -0.00013 -0.00013 1.83257 A14 2.03645 0.00004 0.00014 0.00008 0.00022 2.03667 A15 1.95813 0.00007 0.00002 0.00011 0.00013 1.95827 A16 1.89383 0.00000 -0.00017 0.00010 -0.00007 1.89376 A17 1.89741 0.00000 0.00001 0.00002 0.00004 1.89745 A18 1.84198 -0.00008 -0.00002 -0.00018 -0.00020 1.84179 A19 1.88307 -0.00002 0.00002 0.00000 0.00002 1.88309 A20 1.85625 -0.00003 -0.00008 -0.00001 -0.00010 1.85615 A21 2.02616 0.00007 0.00013 0.00004 0.00016 2.02633 A22 1.85312 0.00000 -0.00005 -0.00007 -0.00012 1.85300 A23 1.92401 -0.00001 -0.00001 0.00007 0.00005 1.92406 A24 1.91254 -0.00002 -0.00001 -0.00004 -0.00006 1.91248 A25 1.93896 0.00000 0.00002 0.00001 0.00002 1.93898 A26 1.95462 0.00001 0.00005 0.00001 0.00006 1.95468 A27 1.91789 0.00000 0.00002 -0.00001 0.00001 1.91790 A28 1.87941 -0.00001 -0.00003 0.00002 -0.00001 1.87940 A29 1.88790 -0.00001 -0.00003 -0.00001 -0.00004 1.88786 A30 1.88281 -0.00001 -0.00003 -0.00001 -0.00004 1.88277 A31 1.96935 0.00014 0.00021 0.00006 0.00027 1.96961 A32 1.90877 0.00004 0.00011 -0.00024 -0.00013 1.90863 A33 1.75411 0.00000 0.00016 -0.00006 0.00010 1.75421 D1 -1.21429 0.00000 0.00003 -0.00019 -0.00015 -1.21444 D2 0.92047 -0.00003 0.00001 -0.00045 -0.00043 0.92004 D3 3.07100 0.00004 0.00017 -0.00014 0.00003 3.07103 D4 2.97929 -0.00001 -0.00006 -0.00019 -0.00025 2.97904 D5 -1.16914 -0.00004 -0.00008 -0.00045 -0.00053 -1.16967 D6 0.98139 0.00003 0.00008 -0.00015 -0.00007 0.98132 D7 0.87111 0.00000 0.00001 -0.00019 -0.00018 0.87093 D8 3.00587 -0.00003 -0.00001 -0.00045 -0.00046 3.00541 D9 -1.12679 0.00004 0.00015 -0.00014 0.00001 -1.12678 D10 -1.22552 0.00001 -0.00074 0.00035 -0.00039 -1.22591 D11 0.87178 0.00000 -0.00088 0.00043 -0.00044 0.87134 D12 2.99973 -0.00001 -0.00077 0.00035 -0.00042 2.99931 D13 0.93282 -0.00001 -0.00080 0.00012 -0.00067 0.93215 D14 3.03012 -0.00002 -0.00093 0.00020 -0.00073 3.02940 D15 -1.12511 -0.00003 -0.00082 0.00012 -0.00071 -1.12581 D16 2.95691 0.00002 -0.00091 0.00027 -0.00064 2.95628 D17 -1.22897 0.00001 -0.00104 0.00035 -0.00069 -1.22966 D18 0.89898 0.00000 -0.00093 0.00026 -0.00067 0.89831 D19 2.71951 -0.00002 -0.00177 0.00007 -0.00170 2.71781 D20 0.66146 -0.00001 -0.00165 0.00012 -0.00152 0.65994 D21 -1.39093 -0.00005 -0.00158 0.00002 -0.00156 -1.39249 D22 -1.11757 0.00002 -0.00007 -0.00024 -0.00032 -1.11789 D23 -3.09971 0.00003 0.00002 -0.00016 -0.00014 -3.09985 D24 1.05102 0.00003 0.00002 -0.00013 -0.00011 1.05091 D25 0.94682 -0.00001 -0.00011 -0.00028 -0.00040 0.94642 D26 -1.03531 0.00001 -0.00002 -0.00020 -0.00022 -1.03554 D27 3.11541 0.00001 -0.00002 -0.00016 -0.00019 3.11523 D28 2.97795 -0.00004 -0.00019 -0.00030 -0.00049 2.97746 D29 0.99582 -0.00003 -0.00010 -0.00022 -0.00032 0.99550 D30 -1.13664 -0.00003 -0.00010 -0.00018 -0.00028 -1.13692 D31 1.04213 0.00001 0.00093 -0.00039 0.00054 1.04267 D32 -0.97697 0.00001 0.00092 -0.00031 0.00060 -0.97636 D33 -3.00565 0.00005 0.00111 -0.00034 0.00077 -3.00488 D34 0.94749 0.00000 0.00015 -0.00056 -0.00042 0.94708 D35 -1.15487 -0.00001 0.00014 -0.00060 -0.00046 -1.15533 D36 3.03606 -0.00001 0.00013 -0.00058 -0.00045 3.03561 D37 3.09482 0.00001 0.00026 -0.00047 -0.00022 3.09461 D38 0.99247 0.00001 0.00025 -0.00051 -0.00026 0.99221 D39 -1.09979 0.00001 0.00024 -0.00049 -0.00025 -1.10004 D40 -1.15496 0.00000 0.00018 -0.00054 -0.00036 -1.15533 D41 3.02586 -0.00001 0.00017 -0.00058 -0.00041 3.02546 D42 0.93361 -0.00001 0.00016 -0.00056 -0.00040 0.93321 D43 -1.66078 -0.00003 -0.00065 0.00010 -0.00055 -1.66134 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004592 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-2.376619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.051354 1.813459 -1.986621 2 6 0 0.814180 1.973497 -0.935284 3 1 0 1.736675 1.900481 -0.361276 4 1 0 0.413198 2.978504 -0.822414 5 6 0 -0.195497 0.943666 -0.480736 6 1 0 -1.166048 1.124561 -0.939255 7 6 0 0.221838 -0.504867 -0.785279 8 1 0 0.147534 -0.598421 -1.875688 9 6 0 1.626981 -0.917136 -0.358688 10 1 0 2.339560 -0.320493 -0.930508 11 1 0 1.758588 -1.947783 -0.690462 12 6 0 1.931909 -0.817356 1.132305 13 1 0 1.200507 -1.369576 1.719572 14 1 0 1.925947 0.214190 1.481736 15 1 0 2.917234 -1.234340 1.337794 16 8 0 -0.388111 1.156914 0.944897 17 8 0 -1.538611 0.723764 1.369459 18 8 0 -0.646133 -1.447084 -0.189198 19 8 0 -1.964325 -1.248871 -0.679459 20 1 0 -2.328645 -0.682287 0.017158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089575 0.000000 3 H 1.766065 1.088951 0.000000 4 H 1.766338 1.087918 1.768156 0.000000 5 C 2.139829 1.512155 2.159411 2.151237 0.000000 6 H 2.547239 2.154532 3.059724 2.438191 1.088546 7 C 2.739700 2.552578 2.874058 3.488821 1.537908 8 H 2.578054 2.818428 3.326158 3.738229 2.107509 9 C 3.230737 3.057592 2.819753 4.106620 2.607471 10 H 2.707139 2.754849 2.370700 3.821772 2.868258 11 H 4.040687 4.040827 3.862380 5.108404 3.496128 12 C 4.174238 3.648712 3.107336 4.531663 3.198274 13 H 4.887722 4.286449 3.912886 5.097779 3.484433 14 H 3.918173 3.189542 2.505214 3.903711 2.980597 15 H 4.880812 4.458692 3.756017 5.355815 4.211871 16 O 3.331202 2.376424 2.602633 2.661518 1.454305 17 O 4.377057 3.522683 3.886851 3.701043 2.296853 18 O 4.091861 3.793353 4.112612 4.594450 2.450255 19 O 4.492311 4.262533 4.870017 4.852191 2.824086 20 H 4.654919 4.223468 4.831225 4.650159 2.727992 6 7 8 9 10 6 H 0.000000 7 C 2.145919 0.000000 8 H 2.360312 1.096935 0.000000 9 C 3.508076 1.525245 2.142809 0.000000 10 H 3.791773 2.130688 2.403245 1.091206 0.000000 11 H 4.249081 2.110118 2.412681 1.090701 1.744484 12 C 4.202350 2.588266 3.504276 1.525122 2.160613 13 H 4.346339 2.824853 3.824831 2.169274 3.069356 14 H 4.031180 2.925814 3.885278 2.180926 2.505171 15 H 5.236655 3.507810 4.289767 2.154861 2.512771 16 O 2.038691 2.475290 3.365088 3.172004 3.624922 17 O 2.372679 3.041646 3.888733 3.962325 4.628232 18 O 2.728782 1.412961 2.048019 2.340217 3.276142 19 O 2.517523 2.311720 2.512767 3.620832 4.410027 20 H 2.351820 2.679617 3.117910 3.980376 4.777144 11 12 13 14 15 11 H 0.000000 12 C 2.151833 0.000000 13 H 2.540481 1.088476 0.000000 14 H 3.069296 1.089139 1.758165 0.000000 15 H 2.442394 1.089480 1.763858 1.761138 0.000000 16 O 4.113619 3.052107 3.083339 2.555737 4.098508 17 O 4.717199 3.804709 3.465173 3.503632 4.867210 18 O 2.506920 2.964663 2.656970 3.488187 3.882596 19 O 3.787965 4.318488 3.973170 4.684606 5.281964 20 H 4.336782 4.406146 3.978127 4.588052 5.437655 16 17 18 19 20 16 O 0.000000 17 O 1.300585 0.000000 18 O 2.851938 2.817536 0.000000 19 O 3.303147 2.875863 1.420308 0.000000 20 H 2.830023 2.104721 1.859663 0.969031 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 1.191394 1.652346 -2.052859 2 6 0 0.962831 1.873874 -1.010814 3 1 0 1.875024 1.756348 -0.427799 4 1 0 0.637936 2.909919 -0.942838 5 6 0 -0.123003 0.942527 -0.520742 6 1 0 -1.075470 1.175999 -0.993215 7 6 0 0.185668 -0.544712 -0.761578 8 1 0 0.108772 -0.678355 -1.847623 9 6 0 1.554266 -1.042551 -0.308292 10 1 0 2.311800 -0.525521 -0.899521 11 1 0 1.609469 -2.093228 -0.595795 12 6 0 1.860054 -0.903057 1.179335 13 1 0 1.087022 -1.373769 1.784010 14 1 0 1.930139 0.139864 1.485323 15 1 0 2.810520 -1.383522 1.408970 16 8 0 -0.304588 1.229524 0.893353 17 8 0 -1.485972 0.901923 1.327555 18 8 0 -0.752835 -1.393395 -0.132766 19 8 0 -2.050539 -1.118010 -0.640114 20 1 0 -2.374021 -0.496890 0.029656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6922702 1.5161487 1.1997110 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 521.2886112058 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 = 521.2753412686 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000468 0.000150 -0.001231 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864202831 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001075 0.000002856 0.000003423 2 6 0.000013092 -0.000000011 -0.000008524 3 1 -0.000000889 0.000000816 -0.000000229 4 1 0.000002117 -0.000000238 -0.000000143 5 6 -0.000012722 -0.000004395 0.000030768 6 1 0.000005160 -0.000002316 -0.000003394 7 6 -0.000001425 -0.000013210 0.000008786 8 1 0.000001316 0.000011717 -0.000000814 9 6 0.000006552 0.000006446 -0.000006432 10 1 0.000004212 -0.000002709 0.000001701 11 1 -0.000002081 0.000001014 -0.000003567 12 6 -0.000002842 0.000003325 0.000003652 13 1 0.000001524 -0.000000742 -0.000000843 14 1 -0.000000770 0.000000240 0.000000060 15 1 -0.000002648 0.000001065 0.000000361 16 8 0.000010451 -0.000002660 -0.000022085 17 8 0.000002815 -0.000010908 -0.000005721 18 8 0.000017991 0.000011573 -0.000005375 19 8 -0.000032693 0.000003571 0.000019558 20 1 -0.000010235 -0.000005433 -0.000011182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032693 RMS 0.000009153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054766 RMS 0.000010062 Search for a local minimum. Step number 11 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 3 2 5 4 6 7 8 9 10 11 DE= -1.27D-07 DEPred=-2.38D-07 R= 5.34D-01 Trust test= 5.34D-01 RLast= 4.00D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00270 0.00292 0.00469 0.00746 0.00965 Eigenvalues --- 0.01726 0.03188 0.03496 0.03994 0.04320 Eigenvalues --- 0.04687 0.05187 0.05386 0.05575 0.05596 Eigenvalues --- 0.05778 0.06092 0.07699 0.08233 0.08915 Eigenvalues --- 0.12603 0.15600 0.15986 0.15996 0.16000 Eigenvalues --- 0.16006 0.16041 0.16109 0.17490 0.19377 Eigenvalues --- 0.20814 0.22948 0.25279 0.27543 0.28921 Eigenvalues --- 0.29377 0.30295 0.31785 0.33480 0.33862 Eigenvalues --- 0.34049 0.34074 0.34128 0.34277 0.34334 Eigenvalues --- 0.34370 0.34488 0.34794 0.36555 0.36712 Eigenvalues --- 0.43877 0.48062 0.51418 0.57993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.76805283D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.72530 0.18749 0.06180 0.02265 0.00276 Iteration 1 RMS(Cart)= 0.00022554 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R2 2.05782 0.00000 0.00000 -0.00001 -0.00001 2.05781 R3 2.05587 0.00000 0.00001 -0.00001 0.00000 2.05586 R4 2.85756 0.00001 -0.00001 0.00005 0.00005 2.85761 R5 2.05705 0.00000 0.00000 0.00000 -0.00001 2.05705 R6 2.90622 -0.00002 -0.00005 0.00002 -0.00003 2.90620 R7 2.74824 -0.00003 0.00004 -0.00011 -0.00008 2.74816 R8 2.07291 0.00000 0.00000 0.00001 0.00000 2.07291 R9 2.88230 0.00000 0.00001 0.00000 0.00001 2.88231 R10 2.67011 0.00001 0.00004 -0.00005 0.00000 2.67011 R11 2.06208 0.00000 0.00001 -0.00001 0.00000 2.06208 R12 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R13 2.88206 0.00000 0.00000 0.00003 0.00002 2.88209 R14 2.05692 0.00000 0.00000 -0.00001 0.00000 2.05692 R15 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 R16 2.05882 0.00000 0.00000 -0.00001 -0.00001 2.05881 R17 2.45775 0.00000 -0.00004 0.00004 0.00001 2.45776 R18 2.68399 0.00004 0.00001 0.00003 0.00005 2.68404 R19 1.83120 -0.00001 0.00000 -0.00003 -0.00002 1.83118 A1 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A2 1.89233 0.00000 0.00001 -0.00002 -0.00002 1.89232 A3 1.91278 0.00000 0.00000 0.00003 0.00003 1.91281 A4 1.89599 0.00000 0.00001 -0.00003 -0.00002 1.89597 A5 1.94070 0.00000 0.00000 0.00001 0.00001 1.94071 A6 1.93034 0.00000 -0.00001 0.00001 0.00000 1.93034 A7 1.93429 0.00000 0.00001 0.00001 0.00002 1.93430 A8 1.98312 0.00000 0.00006 -0.00010 -0.00004 1.98308 A9 1.85797 0.00001 0.00001 0.00001 0.00002 1.85799 A10 1.89132 0.00000 0.00002 -0.00005 -0.00003 1.89129 A11 1.84467 0.00000 0.00000 0.00005 0.00006 1.84472 A12 1.94784 -0.00002 -0.00010 0.00009 -0.00001 1.94783 A13 1.83257 0.00000 0.00003 -0.00008 -0.00004 1.83253 A14 2.03667 -0.00002 -0.00002 -0.00006 -0.00008 2.03659 A15 1.95827 0.00000 -0.00004 0.00006 0.00002 1.95829 A16 1.89376 0.00001 -0.00002 0.00005 0.00003 1.89379 A17 1.89745 0.00000 -0.00001 0.00010 0.00009 1.89754 A18 1.84179 0.00001 0.00005 -0.00005 0.00000 1.84178 A19 1.88309 0.00001 0.00000 0.00004 0.00004 1.88313 A20 1.85615 0.00000 0.00000 -0.00001 0.00000 1.85615 A21 2.02633 -0.00002 -0.00001 -0.00003 -0.00004 2.02628 A22 1.85300 0.00000 0.00002 -0.00004 -0.00002 1.85298 A23 1.92406 0.00000 -0.00002 0.00001 -0.00001 1.92406 A24 1.91248 0.00001 0.00001 0.00003 0.00004 1.91252 A25 1.93898 0.00000 0.00000 0.00001 0.00000 1.93898 A26 1.95468 0.00000 0.00000 0.00001 0.00000 1.95468 A27 1.91790 0.00000 0.00000 0.00001 0.00001 1.91791 A28 1.87940 0.00000 -0.00001 0.00000 0.00000 1.87940 A29 1.88786 0.00000 0.00000 -0.00001 -0.00001 1.88785 A30 1.88277 0.00000 0.00000 -0.00001 -0.00001 1.88276 A31 1.96961 -0.00002 -0.00002 0.00002 0.00000 1.96962 A32 1.90863 0.00005 0.00006 0.00009 0.00015 1.90878 A33 1.75421 0.00003 0.00002 0.00010 0.00012 1.75433 D1 -1.21444 0.00000 0.00004 -0.00006 -0.00002 -1.21446 D2 0.92004 0.00000 0.00011 -0.00019 -0.00008 0.91996 D3 3.07103 -0.00001 0.00003 -0.00014 -0.00010 3.07092 D4 2.97904 0.00000 0.00005 -0.00008 -0.00004 2.97900 D5 -1.16967 0.00000 0.00012 -0.00021 -0.00009 -1.16976 D6 0.98132 -0.00001 0.00004 -0.00016 -0.00012 0.98120 D7 0.87093 0.00000 0.00005 -0.00006 -0.00002 0.87091 D8 3.00541 0.00000 0.00012 -0.00019 -0.00008 3.00533 D9 -1.12678 -0.00001 0.00003 -0.00014 -0.00010 -1.12689 D10 -1.22591 0.00000 -0.00006 0.00006 0.00000 -1.22591 D11 0.87134 0.00000 -0.00007 0.00003 -0.00004 0.87130 D12 2.99931 0.00000 -0.00005 -0.00004 -0.00010 2.99922 D13 0.93215 0.00000 0.00000 -0.00003 -0.00003 0.93212 D14 3.02940 0.00000 -0.00001 -0.00006 -0.00007 3.02933 D15 -1.12581 0.00000 0.00001 -0.00014 -0.00013 -1.12594 D16 2.95628 0.00000 -0.00004 0.00005 0.00001 2.95629 D17 -1.22966 0.00000 -0.00005 0.00003 -0.00003 -1.22969 D18 0.89831 0.00000 -0.00003 -0.00005 -0.00008 0.89823 D19 2.71781 0.00001 0.00006 0.00046 0.00052 2.71833 D20 0.65994 0.00000 0.00005 0.00042 0.00047 0.66041 D21 -1.39249 0.00001 0.00008 0.00040 0.00048 -1.39201 D22 -1.11789 0.00000 0.00006 -0.00025 -0.00019 -1.11808 D23 -3.09985 0.00000 0.00004 -0.00022 -0.00018 -3.10003 D24 1.05091 0.00000 0.00003 -0.00023 -0.00020 1.05071 D25 0.94642 0.00000 0.00008 -0.00035 -0.00027 0.94615 D26 -1.03554 -0.00001 0.00005 -0.00032 -0.00027 -1.03581 D27 3.11523 -0.00001 0.00005 -0.00033 -0.00029 3.11494 D28 2.97746 0.00001 0.00008 -0.00024 -0.00015 2.97730 D29 0.99550 0.00000 0.00006 -0.00021 -0.00015 0.99535 D30 -1.13692 0.00000 0.00005 -0.00022 -0.00016 -1.13709 D31 1.04267 0.00000 0.00006 0.00007 0.00013 1.04281 D32 -0.97636 0.00000 0.00005 0.00007 0.00012 -0.97624 D33 -3.00488 -0.00001 0.00005 -0.00001 0.00004 -3.00484 D34 0.94708 0.00000 0.00015 -0.00009 0.00006 0.94713 D35 -1.15533 0.00000 0.00015 -0.00010 0.00006 -1.15527 D36 3.03561 0.00000 0.00015 -0.00010 0.00006 3.03566 D37 3.09461 0.00000 0.00012 -0.00005 0.00007 3.09468 D38 0.99221 0.00000 0.00013 -0.00006 0.00007 0.99227 D39 -1.10004 0.00000 0.00013 -0.00006 0.00007 -1.09998 D40 -1.15533 0.00000 0.00014 -0.00008 0.00006 -1.15527 D41 3.02546 0.00000 0.00015 -0.00009 0.00006 3.02551 D42 0.93321 0.00000 0.00015 -0.00009 0.00006 0.93327 D43 -1.66134 0.00000 -0.00001 -0.00002 -0.00003 -1.66137 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.088119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5122 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0885 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5379 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4543 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5252 -DE/DX = 0.0 ! ! R10 R(7,18) 1.413 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5251 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0895 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3006 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4203 -DE/DX = 0.0 ! ! R19 R(19,20) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3228 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4227 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.5944 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6321 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1941 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6002 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8264 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6244 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.4538 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.3645 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.6918 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.6029 -DE/DX = 0.0 ! ! A13 A(5,7,8) 104.9986 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.6925 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.2005 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.5042 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.7157 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.5266 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.8933 -DE/DX = 0.0 ! ! A20 A(7,9,11) 106.3497 -DE/DX = 0.0 ! ! A21 A(7,9,12) 116.0999 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1691 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2407 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5771 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0952 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9948 -DE/DX = 0.0 ! ! A27 A(9,12,15) 109.8875 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6816 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.1662 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8746 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.8506 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.3566 -DE/DX = 0.0001 ! ! A33 A(18,19,20) 100.5089 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -69.5824 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 52.7142 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.9569 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 170.6862 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -67.0172 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 56.2256 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 49.9007 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 172.1973 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.5599 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -70.2393 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 49.924 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 171.8479 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 53.4084 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 173.5717 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -64.5044 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 169.3822 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -70.4545 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 51.4694 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 155.719 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 37.8119 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -79.7836 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -64.0505 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -177.6084 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 60.2129 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 54.2259 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -59.332 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 178.4893 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 170.5958 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 57.0379 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -65.1409 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 59.7409 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -55.9415 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -172.1672 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 54.2635 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -66.1954 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 173.9276 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.308 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 56.8492 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -63.0278 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -66.1953 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 173.3459 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 53.4688 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -95.1876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.051354 1.813459 -1.986621 2 6 0 0.814180 1.973497 -0.935284 3 1 0 1.736675 1.900481 -0.361276 4 1 0 0.413198 2.978504 -0.822414 5 6 0 -0.195497 0.943666 -0.480736 6 1 0 -1.166048 1.124561 -0.939255 7 6 0 0.221838 -0.504867 -0.785279 8 1 0 0.147534 -0.598421 -1.875688 9 6 0 1.626981 -0.917136 -0.358688 10 1 0 2.339560 -0.320493 -0.930508 11 1 0 1.758588 -1.947783 -0.690462 12 6 0 1.931909 -0.817356 1.132305 13 1 0 1.200507 -1.369576 1.719572 14 1 0 1.925947 0.214190 1.481736 15 1 0 2.917234 -1.234340 1.337794 16 8 0 -0.388111 1.156914 0.944897 17 8 0 -1.538611 0.723764 1.369459 18 8 0 -0.646133 -1.447084 -0.189198 19 8 0 -1.964325 -1.248871 -0.679459 20 1 0 -2.328645 -0.682287 0.017158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089575 0.000000 3 H 1.766065 1.088951 0.000000 4 H 1.766338 1.087918 1.768156 0.000000 5 C 2.139829 1.512155 2.159411 2.151237 0.000000 6 H 2.547239 2.154532 3.059724 2.438191 1.088546 7 C 2.739700 2.552578 2.874058 3.488821 1.537908 8 H 2.578054 2.818428 3.326158 3.738229 2.107509 9 C 3.230737 3.057592 2.819753 4.106620 2.607471 10 H 2.707139 2.754849 2.370700 3.821772 2.868258 11 H 4.040687 4.040827 3.862380 5.108404 3.496128 12 C 4.174238 3.648712 3.107336 4.531663 3.198274 13 H 4.887722 4.286449 3.912886 5.097779 3.484433 14 H 3.918173 3.189542 2.505214 3.903711 2.980597 15 H 4.880812 4.458692 3.756017 5.355815 4.211871 16 O 3.331202 2.376424 2.602633 2.661518 1.454305 17 O 4.377057 3.522683 3.886851 3.701043 2.296853 18 O 4.091861 3.793353 4.112612 4.594450 2.450255 19 O 4.492311 4.262533 4.870017 4.852191 2.824086 20 H 4.654919 4.223468 4.831225 4.650159 2.727992 6 7 8 9 10 6 H 0.000000 7 C 2.145919 0.000000 8 H 2.360312 1.096935 0.000000 9 C 3.508076 1.525245 2.142809 0.000000 10 H 3.791773 2.130688 2.403245 1.091206 0.000000 11 H 4.249081 2.110118 2.412681 1.090701 1.744484 12 C 4.202350 2.588266 3.504276 1.525122 2.160613 13 H 4.346339 2.824853 3.824831 2.169274 3.069356 14 H 4.031180 2.925814 3.885278 2.180926 2.505171 15 H 5.236655 3.507810 4.289767 2.154861 2.512771 16 O 2.038691 2.475290 3.365088 3.172004 3.624922 17 O 2.372679 3.041646 3.888733 3.962325 4.628232 18 O 2.728782 1.412961 2.048019 2.340217 3.276142 19 O 2.517523 2.311720 2.512767 3.620832 4.410027 20 H 2.351820 2.679617 3.117910 3.980376 4.777144 11 12 13 14 15 11 H 0.000000 12 C 2.151833 0.000000 13 H 2.540481 1.088476 0.000000 14 H 3.069296 1.089139 1.758165 0.000000 15 H 2.442394 1.089480 1.763858 1.761138 0.000000 16 O 4.113619 3.052107 3.083339 2.555737 4.098508 17 O 4.717199 3.804709 3.465173 3.503632 4.867210 18 O 2.506920 2.964663 2.656970 3.488187 3.882596 19 O 3.787965 4.318488 3.973170 4.684606 5.281964 20 H 4.336782 4.406146 3.978127 4.588052 5.437655 16 17 18 19 20 16 O 0.000000 17 O 1.300585 0.000000 18 O 2.851938 2.817536 0.000000 19 O 3.303147 2.875863 1.420308 0.000000 20 H 2.830023 2.104721 1.859663 0.969031 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 1.191394 1.652346 -2.052859 2 6 0 0.962831 1.873874 -1.010814 3 1 0 1.875024 1.756348 -0.427799 4 1 0 0.637936 2.909919 -0.942838 5 6 0 -0.123003 0.942527 -0.520742 6 1 0 -1.075470 1.175999 -0.993215 7 6 0 0.185668 -0.544712 -0.761578 8 1 0 0.108772 -0.678355 -1.847623 9 6 0 1.554266 -1.042551 -0.308292 10 1 0 2.311800 -0.525521 -0.899521 11 1 0 1.609469 -2.093228 -0.595795 12 6 0 1.860054 -0.903057 1.179335 13 1 0 1.087022 -1.373769 1.784010 14 1 0 1.930139 0.139864 1.485323 15 1 0 2.810520 -1.383522 1.408970 16 8 0 -0.304588 1.229524 0.893353 17 8 0 -1.485972 0.901923 1.327555 18 8 0 -0.752835 -1.393395 -0.132766 19 8 0 -2.050539 -1.118010 -0.640114 20 1 0 -2.374021 -0.496890 0.029656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6922702 1.5161487 1.1997110 ********************************************************************** 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 -- -19.38500 -19.33490 -19.31658 -19.30488 -10.36649 Alpha occ. eigenvalues -- -10.35757 -10.30476 -10.29860 -10.27688 -1.32049 Alpha occ. eigenvalues -- -1.23981 -1.03058 -0.99728 -0.89308 -0.86166 Alpha occ. eigenvalues -- -0.79421 -0.74127 -0.67997 -0.65483 -0.63475 Alpha occ. eigenvalues -- -0.61351 -0.58081 -0.56268 -0.55224 -0.53901 Alpha occ. eigenvalues -- -0.51832 -0.51431 -0.50519 -0.47905 -0.47341 Alpha occ. eigenvalues -- -0.44930 -0.43723 -0.42469 -0.38840 -0.38691 Alpha occ. eigenvalues -- -0.37511 -0.35398 Alpha virt. eigenvalues -- 0.02577 0.03416 0.03771 0.04187 0.05489 Alpha virt. eigenvalues -- 0.05680 0.05722 0.06037 0.07056 0.07784 Alpha virt. eigenvalues -- 0.08070 0.10018 0.10290 0.10846 0.11307 Alpha virt. eigenvalues -- 0.11426 0.11567 0.12171 0.12486 0.13031 Alpha virt. eigenvalues -- 0.13280 0.13831 0.14467 0.14665 0.15104 Alpha virt. eigenvalues -- 0.15396 0.15814 0.16446 0.16893 0.18264 Alpha virt. eigenvalues -- 0.18498 0.19156 0.19220 0.20168 0.20685 Alpha virt. eigenvalues -- 0.21277 0.21781 0.21994 0.22786 0.23144 Alpha virt. eigenvalues -- 0.23201 0.23855 0.24308 0.25328 0.25776 Alpha virt. eigenvalues -- 0.25818 0.26655 0.27621 0.28066 0.28242 Alpha virt. eigenvalues -- 0.28733 0.29326 0.29381 0.30306 0.30327 Alpha virt. eigenvalues -- 0.31386 0.31657 0.32126 0.32304 0.33024 Alpha virt. eigenvalues -- 0.33314 0.34558 0.35291 0.35486 0.35780 Alpha virt. eigenvalues -- 0.35879 0.36784 0.37093 0.37370 0.37731 Alpha virt. eigenvalues -- 0.37951 0.38593 0.39662 0.39863 0.40327 Alpha virt. eigenvalues -- 0.41038 0.41288 0.41896 0.42337 0.42958 Alpha virt. eigenvalues -- 0.43827 0.43842 0.44915 0.45220 0.45395 Alpha virt. eigenvalues -- 0.45746 0.46457 0.47193 0.47815 0.48376 Alpha virt. eigenvalues -- 0.48759 0.48897 0.49133 0.50253 0.50395 Alpha virt. eigenvalues -- 0.51087 0.51858 0.52024 0.52798 0.53026 Alpha virt. eigenvalues -- 0.53530 0.54187 0.54593 0.54938 0.55573 Alpha virt. eigenvalues -- 0.56262 0.56590 0.57856 0.58220 0.58738 Alpha virt. eigenvalues -- 0.59241 0.60289 0.60633 0.60918 0.61689 Alpha virt. eigenvalues -- 0.62659 0.63151 0.63367 0.64390 0.64861 Alpha virt. eigenvalues -- 0.65515 0.66119 0.67135 0.68120 0.69571 Alpha virt. eigenvalues -- 0.69794 0.70273 0.71293 0.73285 0.73895 Alpha virt. eigenvalues -- 0.74993 0.75194 0.75674 0.76164 0.76859 Alpha virt. eigenvalues -- 0.78170 0.78384 0.78915 0.79867 0.80252 Alpha virt. eigenvalues -- 0.80665 0.81068 0.82383 0.82907 0.83024 Alpha virt. eigenvalues -- 0.84074 0.84715 0.85018 0.85548 0.86122 Alpha virt. eigenvalues -- 0.86839 0.87055 0.88408 0.88734 0.89401 Alpha virt. eigenvalues -- 0.90253 0.90623 0.91558 0.92194 0.92785 Alpha virt. eigenvalues -- 0.93680 0.93953 0.94713 0.95274 0.96360 Alpha virt. eigenvalues -- 0.96525 0.97218 0.98291 0.99023 0.99643 Alpha virt. eigenvalues -- 1.00368 1.00646 1.00728 1.01647 1.02263 Alpha virt. eigenvalues -- 1.03254 1.04283 1.04506 1.05057 1.05591 Alpha virt. eigenvalues -- 1.06507 1.07152 1.07920 1.08194 1.09680 Alpha virt. eigenvalues -- 1.10272 1.10699 1.11015 1.11672 1.12679 Alpha virt. eigenvalues -- 1.13089 1.13547 1.13943 1.15330 1.16432 Alpha virt. eigenvalues -- 1.16636 1.17118 1.18227 1.18750 1.19654 Alpha virt. eigenvalues -- 1.19810 1.20757 1.21404 1.22227 1.23467 Alpha virt. eigenvalues -- 1.23744 1.24630 1.25663 1.26294 1.28093 Alpha virt. eigenvalues -- 1.28362 1.29023 1.30190 1.30541 1.31593 Alpha virt. eigenvalues -- 1.32516 1.33019 1.33317 1.33893 1.35793 Alpha virt. eigenvalues -- 1.36624 1.37499 1.37681 1.38513 1.39175 Alpha virt. eigenvalues -- 1.40505 1.41119 1.41804 1.42307 1.44058 Alpha virt. eigenvalues -- 1.44398 1.44995 1.45571 1.46913 1.47161 Alpha virt. eigenvalues -- 1.48742 1.49038 1.49921 1.50503 1.51349 Alpha virt. eigenvalues -- 1.52761 1.53251 1.53537 1.54633 1.55670 Alpha virt. eigenvalues -- 1.56225 1.56574 1.57190 1.58729 1.59411 Alpha virt. eigenvalues -- 1.60185 1.60307 1.61700 1.61997 1.62384 Alpha virt. eigenvalues -- 1.62594 1.63456 1.64134 1.64933 1.65254 Alpha virt. eigenvalues -- 1.66620 1.67432 1.68737 1.69407 1.70184 Alpha virt. eigenvalues -- 1.71029 1.71497 1.72694 1.72922 1.73145 Alpha virt. eigenvalues -- 1.74136 1.75510 1.75832 1.76951 1.78035 Alpha virt. eigenvalues -- 1.78644 1.79560 1.79889 1.80482 1.82774 Alpha virt. eigenvalues -- 1.84242 1.84465 1.85801 1.86468 1.87191 Alpha virt. eigenvalues -- 1.88379 1.89451 1.90224 1.90987 1.91985 Alpha virt. eigenvalues -- 1.92463 1.94266 1.95499 1.97016 1.97732 Alpha virt. eigenvalues -- 1.97912 1.98556 1.99515 2.01179 2.01853 Alpha virt. eigenvalues -- 2.03107 2.03544 2.03717 2.05685 2.06873 Alpha virt. eigenvalues -- 2.07744 2.09170 2.10364 2.10819 2.11757 Alpha virt. eigenvalues -- 2.12870 2.13590 2.14612 2.16043 2.16776 Alpha virt. eigenvalues -- 2.17981 2.19135 2.19748 2.20198 2.20707 Alpha virt. eigenvalues -- 2.21862 2.23503 2.24326 2.25292 2.25519 Alpha virt. eigenvalues -- 2.27675 2.28888 2.30406 2.31342 2.32682 Alpha virt. eigenvalues -- 2.33451 2.33546 2.34589 2.36101 2.38216 Alpha virt. eigenvalues -- 2.39172 2.41448 2.42300 2.42463 2.43717 Alpha virt. eigenvalues -- 2.44821 2.45590 2.48335 2.49387 2.51676 Alpha virt. eigenvalues -- 2.52627 2.55109 2.56660 2.57320 2.59461 Alpha virt. eigenvalues -- 2.60135 2.62122 2.62928 2.64710 2.66263 Alpha virt. eigenvalues -- 2.68011 2.69129 2.71434 2.72960 2.74390 Alpha virt. eigenvalues -- 2.75563 2.79406 2.80723 2.83127 2.84564 Alpha virt. eigenvalues -- 2.85048 2.87498 2.90314 2.90721 2.92024 Alpha virt. eigenvalues -- 2.93730 2.97831 2.98939 3.01005 3.02516 Alpha virt. eigenvalues -- 3.03920 3.06746 3.08657 3.11209 3.12579 Alpha virt. eigenvalues -- 3.13900 3.15542 3.17978 3.21449 3.21715 Alpha virt. eigenvalues -- 3.23468 3.26318 3.26473 3.28469 3.28970 Alpha virt. eigenvalues -- 3.31169 3.32092 3.34604 3.34969 3.36412 Alpha virt. eigenvalues -- 3.37454 3.41043 3.42039 3.43000 3.44725 Alpha virt. eigenvalues -- 3.45488 3.47328 3.48679 3.49511 3.50213 Alpha virt. eigenvalues -- 3.51453 3.52680 3.54630 3.55996 3.56211 Alpha virt. eigenvalues -- 3.57783 3.58452 3.59541 3.62083 3.62550 Alpha virt. eigenvalues -- 3.63671 3.65834 3.66521 3.67971 3.70298 Alpha virt. eigenvalues -- 3.71177 3.71976 3.72861 3.73348 3.74268 Alpha virt. eigenvalues -- 3.76845 3.77898 3.78877 3.79173 3.82058 Alpha virt. eigenvalues -- 3.82574 3.83452 3.85629 3.86981 3.87165 Alpha virt. eigenvalues -- 3.88812 3.90268 3.91278 3.93303 3.95977 Alpha virt. eigenvalues -- 3.96573 3.99219 4.00608 4.00835 4.01710 Alpha virt. eigenvalues -- 4.03315 4.04065 4.05280 4.06496 4.07180 Alpha virt. eigenvalues -- 4.08319 4.09405 4.09923 4.12608 4.13842 Alpha virt. eigenvalues -- 4.14213 4.14696 4.17674 4.18437 4.19706 Alpha virt. eigenvalues -- 4.21602 4.22836 4.24854 4.24994 4.28491 Alpha virt. eigenvalues -- 4.28608 4.30253 4.31367 4.33900 4.34990 Alpha virt. eigenvalues -- 4.38679 4.39812 4.41229 4.42791 4.43660 Alpha virt. eigenvalues -- 4.44788 4.47135 4.48775 4.49542 4.50923 Alpha virt. eigenvalues -- 4.52143 4.53468 4.54274 4.58212 4.59235 Alpha virt. eigenvalues -- 4.60178 4.61936 4.62277 4.64563 4.65763 Alpha virt. eigenvalues -- 4.67818 4.68559 4.70214 4.72523 4.73929 Alpha virt. eigenvalues -- 4.74155 4.74900 4.75974 4.80186 4.82211 Alpha virt. eigenvalues -- 4.83095 4.86112 4.88008 4.89258 4.90546 Alpha virt. eigenvalues -- 4.91978 4.94212 4.96597 4.97338 4.98327 Alpha virt. eigenvalues -- 5.00171 5.01656 5.02779 5.05424 5.06557 Alpha virt. eigenvalues -- 5.07872 5.08493 5.09645 5.11599 5.13822 Alpha virt. eigenvalues -- 5.15906 5.16923 5.19164 5.19826 5.20229 Alpha virt. eigenvalues -- 5.21808 5.23325 5.25759 5.26172 5.27367 Alpha virt. eigenvalues -- 5.30225 5.32337 5.32846 5.36259 5.39554 Alpha virt. eigenvalues -- 5.40690 5.42104 5.42992 5.43765 5.46585 Alpha virt. eigenvalues -- 5.48070 5.50778 5.53446 5.56324 5.58821 Alpha virt. eigenvalues -- 5.62544 5.64253 5.65940 5.69213 5.70195 Alpha virt. eigenvalues -- 5.76270 5.80994 5.83409 5.88455 5.90490 Alpha virt. eigenvalues -- 5.91559 5.94760 5.95471 5.96478 5.99873 Alpha virt. eigenvalues -- 6.01502 6.01914 6.05528 6.09393 6.12453 Alpha virt. eigenvalues -- 6.18422 6.25017 6.27664 6.28124 6.31445 Alpha virt. eigenvalues -- 6.34243 6.40436 6.40923 6.46864 6.47252 Alpha virt. eigenvalues -- 6.49408 6.50429 6.53347 6.55459 6.57361 Alpha virt. eigenvalues -- 6.58321 6.60597 6.63808 6.65440 6.66270 Alpha virt. eigenvalues -- 6.69573 6.73016 6.74185 6.76847 6.81836 Alpha virt. eigenvalues -- 6.82191 6.83272 6.88753 6.94437 6.96495 Alpha virt. eigenvalues -- 6.97771 6.99775 7.02952 7.05102 7.06596 Alpha virt. eigenvalues -- 7.07699 7.12029 7.13406 7.16284 7.19295 Alpha virt. eigenvalues -- 7.24871 7.27970 7.29655 7.37145 7.40999 Alpha virt. eigenvalues -- 7.44109 7.45781 7.50792 7.65573 7.78484 Alpha virt. eigenvalues -- 7.81613 7.84244 7.96917 8.27618 8.39398 Alpha virt. eigenvalues -- 8.42643 13.74606 15.44626 15.62589 15.72863 Alpha virt. eigenvalues -- 17.38464 17.74242 17.79378 18.39590 18.99885 Beta occ. eigenvalues -- -19.37582 -19.31840 -19.31638 -19.30490 -10.36680 Beta occ. eigenvalues -- -10.35726 -10.30471 -10.29861 -10.27686 -1.29239 Beta occ. eigenvalues -- -1.23923 -1.02697 -0.97363 -0.88645 -0.85297 Beta occ. eigenvalues -- -0.79340 -0.73769 -0.67394 -0.65035 -0.62015 Beta occ. eigenvalues -- -0.59716 -0.57266 -0.54922 -0.53816 -0.52922 Beta occ. eigenvalues -- -0.51464 -0.50585 -0.49411 -0.47588 -0.46899 Beta occ. eigenvalues -- -0.44787 -0.43532 -0.41551 -0.38431 -0.36609 Beta occ. eigenvalues -- -0.35954 Beta virt. eigenvalues -- -0.04395 0.02592 0.03454 0.03781 0.04236 Beta virt. eigenvalues -- 0.05514 0.05708 0.05733 0.06082 0.07056 Beta virt. eigenvalues -- 0.07807 0.08079 0.10061 0.10340 0.10933 Beta virt. eigenvalues -- 0.11326 0.11479 0.11626 0.12200 0.12605 Beta virt. eigenvalues -- 0.13058 0.13334 0.13909 0.14536 0.14769 Beta virt. eigenvalues -- 0.15227 0.15558 0.15959 0.16466 0.16915 Beta virt. eigenvalues -- 0.18343 0.18540 0.19230 0.19367 0.20257 Beta virt. eigenvalues -- 0.20834 0.21455 0.21823 0.22048 0.23084 Beta virt. eigenvalues -- 0.23157 0.23433 0.23943 0.24595 0.25415 Beta virt. eigenvalues -- 0.25844 0.25981 0.26735 0.27811 0.28178 Beta virt. eigenvalues -- 0.28445 0.28786 0.29415 0.29569 0.30328 Beta virt. eigenvalues -- 0.30403 0.31435 0.31748 0.32129 0.32344 Beta virt. eigenvalues -- 0.33048 0.33325 0.34591 0.35451 0.35529 Beta virt. eigenvalues -- 0.35782 0.35908 0.36814 0.37107 0.37418 Beta virt. eigenvalues -- 0.37790 0.38030 0.38618 0.39682 0.39983 Beta virt. eigenvalues -- 0.40365 0.41091 0.41308 0.41950 0.42355 Beta virt. eigenvalues -- 0.43028 0.43878 0.43916 0.44925 0.45243 Beta virt. eigenvalues -- 0.45410 0.45787 0.46464 0.47220 0.47887 Beta virt. eigenvalues -- 0.48388 0.48813 0.48939 0.49150 0.50329 Beta virt. eigenvalues -- 0.50424 0.51147 0.51889 0.52105 0.52884 Beta virt. eigenvalues -- 0.53044 0.53549 0.54213 0.54616 0.54975 Beta virt. eigenvalues -- 0.55630 0.56353 0.56645 0.57879 0.58246 Beta virt. eigenvalues -- 0.58824 0.59266 0.60303 0.60648 0.60948 Beta virt. eigenvalues -- 0.61785 0.62688 0.63193 0.63398 0.64438 Beta virt. eigenvalues -- 0.64911 0.65681 0.66144 0.67177 0.68200 Beta virt. eigenvalues -- 0.69677 0.69903 0.70364 0.71374 0.73451 Beta virt. eigenvalues -- 0.73990 0.75040 0.75207 0.75744 0.76277 Beta virt. eigenvalues -- 0.76904 0.78248 0.78472 0.78978 0.79918 Beta virt. eigenvalues -- 0.80310 0.80882 0.81267 0.82430 0.83050 Beta virt. eigenvalues -- 0.83189 0.84130 0.84741 0.85137 0.85595 Beta virt. eigenvalues -- 0.86143 0.86924 0.87129 0.88466 0.88940 Beta virt. eigenvalues -- 0.89454 0.90290 0.90661 0.91636 0.92243 Beta virt. eigenvalues -- 0.92852 0.93719 0.94046 0.94766 0.95355 Beta virt. eigenvalues -- 0.96446 0.96589 0.97304 0.98473 0.99034 Beta virt. eigenvalues -- 0.99696 1.00428 1.00755 1.00894 1.01727 Beta virt. eigenvalues -- 1.02336 1.03309 1.04315 1.04654 1.05169 Beta virt. eigenvalues -- 1.05679 1.06550 1.07222 1.07984 1.08256 Beta virt. eigenvalues -- 1.09718 1.10350 1.10749 1.11050 1.11703 Beta virt. eigenvalues -- 1.12747 1.13104 1.13618 1.13976 1.15434 Beta virt. eigenvalues -- 1.16478 1.16705 1.17170 1.18395 1.18787 Beta virt. eigenvalues -- 1.19696 1.19894 1.20829 1.21469 1.22271 Beta virt. eigenvalues -- 1.23490 1.23805 1.24715 1.25701 1.26337 Beta virt. eigenvalues -- 1.28127 1.28421 1.29063 1.30233 1.30603 Beta virt. eigenvalues -- 1.31735 1.32613 1.33101 1.33377 1.33993 Beta virt. eigenvalues -- 1.35894 1.36630 1.37587 1.37853 1.38615 Beta virt. eigenvalues -- 1.39367 1.40550 1.41231 1.41828 1.42355 Beta virt. eigenvalues -- 1.44115 1.44449 1.45078 1.45804 1.46923 Beta virt. eigenvalues -- 1.47236 1.48806 1.49131 1.49976 1.50550 Beta virt. eigenvalues -- 1.51430 1.52794 1.53280 1.53595 1.54701 Beta virt. eigenvalues -- 1.55826 1.56348 1.56654 1.57265 1.58767 Beta virt. eigenvalues -- 1.59491 1.60213 1.60421 1.61748 1.62019 Beta virt. eigenvalues -- 1.62402 1.62684 1.63497 1.64207 1.64970 Beta virt. eigenvalues -- 1.65339 1.66658 1.67475 1.68851 1.69458 Beta virt. eigenvalues -- 1.70266 1.71084 1.71579 1.72809 1.73010 Beta virt. eigenvalues -- 1.73233 1.74240 1.75585 1.75904 1.77020 Beta virt. eigenvalues -- 1.78212 1.78714 1.79698 1.80032 1.80583 Beta virt. eigenvalues -- 1.82883 1.84332 1.84590 1.85854 1.86565 Beta virt. eigenvalues -- 1.87248 1.88492 1.89549 1.90269 1.91075 Beta virt. eigenvalues -- 1.92042 1.92532 1.94349 1.95654 1.97080 Beta virt. eigenvalues -- 1.97889 1.97982 1.98646 1.99593 2.01366 Beta virt. eigenvalues -- 2.02112 2.03276 2.03856 2.04247 2.05816 Beta virt. eigenvalues -- 2.07106 2.07863 2.09482 2.10506 2.10928 Beta virt. eigenvalues -- 2.12024 2.13309 2.13736 2.14940 2.16344 Beta virt. eigenvalues -- 2.16895 2.18623 2.19519 2.20007 2.20527 Beta virt. eigenvalues -- 2.21002 2.21947 2.23768 2.24872 2.25550 Beta virt. eigenvalues -- 2.25873 2.27908 2.29139 2.30544 2.31509 Beta virt. eigenvalues -- 2.32826 2.33554 2.33843 2.34828 2.36439 Beta virt. eigenvalues -- 2.38590 2.39407 2.41675 2.42616 2.42622 Beta virt. eigenvalues -- 2.43942 2.45184 2.45809 2.48593 2.49851 Beta virt. eigenvalues -- 2.51873 2.52897 2.55325 2.56911 2.57614 Beta virt. eigenvalues -- 2.59726 2.60376 2.62398 2.63424 2.64864 Beta virt. eigenvalues -- 2.66584 2.68157 2.69557 2.71614 2.73215 Beta virt. eigenvalues -- 2.74531 2.75719 2.79744 2.80837 2.83366 Beta virt. eigenvalues -- 2.84888 2.85257 2.87768 2.90622 2.91008 Beta virt. eigenvalues -- 2.92299 2.93845 2.98009 2.99201 3.01135 Beta virt. eigenvalues -- 3.02737 3.04540 3.06813 3.08786 3.11355 Beta virt. eigenvalues -- 3.12746 3.14215 3.15860 3.18343 3.21525 Beta virt. eigenvalues -- 3.21801 3.23595 3.26369 3.26764 3.28879 Beta virt. eigenvalues -- 3.29063 3.31368 3.32284 3.35008 3.35271 Beta virt. eigenvalues -- 3.36784 3.37834 3.41144 3.42102 3.43061 Beta virt. eigenvalues -- 3.44949 3.45617 3.47390 3.48779 3.49560 Beta virt. eigenvalues -- 3.50306 3.51749 3.52735 3.54715 3.56073 Beta virt. eigenvalues -- 3.56300 3.57849 3.58516 3.59614 3.62224 Beta virt. eigenvalues -- 3.62669 3.63764 3.65868 3.66608 3.68016 Beta virt. eigenvalues -- 3.70344 3.71236 3.72048 3.72915 3.73384 Beta virt. eigenvalues -- 3.74308 3.76916 3.77945 3.78929 3.79197 Beta virt. eigenvalues -- 3.82093 3.82635 3.83521 3.85674 3.87005 Beta virt. eigenvalues -- 3.87196 3.88886 3.90302 3.91341 3.93418 Beta virt. eigenvalues -- 3.96042 3.96652 3.99254 4.00717 4.00895 Beta virt. eigenvalues -- 4.01792 4.03465 4.04159 4.05455 4.06714 Beta virt. eigenvalues -- 4.07251 4.08391 4.09513 4.09965 4.12646 Beta virt. eigenvalues -- 4.13904 4.14283 4.14800 4.17771 4.18501 Beta virt. eigenvalues -- 4.19864 4.21753 4.22927 4.25026 4.25144 Beta virt. eigenvalues -- 4.28639 4.28795 4.30371 4.31422 4.33932 Beta virt. eigenvalues -- 4.35064 4.39250 4.39867 4.41378 4.42951 Beta virt. eigenvalues -- 4.43818 4.45223 4.47174 4.49328 4.49605 Beta virt. eigenvalues -- 4.51016 4.52657 4.53563 4.55103 4.59011 Beta virt. eigenvalues -- 4.59331 4.60794 4.61987 4.62353 4.64685 Beta virt. eigenvalues -- 4.65829 4.68058 4.68643 4.70343 4.72710 Beta virt. eigenvalues -- 4.74255 4.74301 4.75538 4.76692 4.80569 Beta virt. eigenvalues -- 4.82439 4.83328 4.86341 4.88118 4.89318 Beta virt. eigenvalues -- 4.90899 4.92225 4.94438 4.96695 4.97424 Beta virt. eigenvalues -- 4.98388 5.00241 5.01806 5.02847 5.05639 Beta virt. eigenvalues -- 5.06638 5.07961 5.08588 5.09698 5.11725 Beta virt. eigenvalues -- 5.13864 5.15954 5.16991 5.19276 5.19879 Beta virt. eigenvalues -- 5.20306 5.21907 5.23391 5.25834 5.26389 Beta virt. eigenvalues -- 5.27635 5.30312 5.32374 5.32899 5.36320 Beta virt. eigenvalues -- 5.39584 5.40752 5.42172 5.43029 5.43802 Beta virt. eigenvalues -- 5.46657 5.48155 5.50837 5.53495 5.56359 Beta virt. eigenvalues -- 5.58904 5.62592 5.64319 5.66082 5.69275 Beta virt. eigenvalues -- 5.70331 5.76348 5.81171 5.83625 5.89339 Beta virt. eigenvalues -- 5.90843 5.92189 5.95279 5.95782 5.96793 Beta virt. eigenvalues -- 6.00031 6.01799 6.02925 6.05961 6.09557 Beta virt. eigenvalues -- 6.13089 6.18583 6.25654 6.28559 6.30316 Beta virt. eigenvalues -- 6.33118 6.35138 6.42251 6.43393 6.47892 Beta virt. eigenvalues -- 6.48635 6.50402 6.50802 6.54558 6.55875 Beta virt. eigenvalues -- 6.57623 6.58753 6.61044 6.64086 6.66563 Beta virt. eigenvalues -- 6.67755 6.70240 6.73491 6.75152 6.78614 Beta virt. eigenvalues -- 6.82543 6.83760 6.86528 6.92821 6.95540 Beta virt. eigenvalues -- 6.96823 6.98826 7.00942 7.03159 7.05968 Beta virt. eigenvalues -- 7.08988 7.09648 7.12221 7.14009 7.18594 Beta virt. eigenvalues -- 7.20796 7.26183 7.28998 7.31244 7.38401 Beta virt. eigenvalues -- 7.42582 7.45139 7.45994 7.52811 7.65629 Beta virt. eigenvalues -- 7.78582 7.81857 7.85050 7.98140 8.27654 Beta virt. eigenvalues -- 8.40249 8.42806 13.77344 15.44728 15.63276 Beta virt. eigenvalues -- 15.73558 17.38466 17.74230 17.79435 18.39595 Beta virt. eigenvalues -- 18.99898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.349384 0.361797 -0.008691 -0.011184 -0.014219 0.011872 2 C 0.361797 6.527843 0.284398 0.609981 -0.390914 -0.311006 3 H -0.008691 0.284398 0.470696 -0.074765 0.054360 0.020869 4 H -0.011184 0.609981 -0.074765 0.588682 -0.167246 -0.116295 5 C -0.014219 -0.390914 0.054360 -0.167246 6.115159 0.271808 6 H 0.011872 -0.311006 0.020869 -0.116295 0.271808 1.138477 7 C 0.018557 0.059915 -0.059492 0.014387 -0.231036 -0.171307 8 H -0.000914 0.018909 -0.013175 0.009184 -0.118271 -0.099102 9 C -0.005565 -0.028005 -0.027406 0.020034 0.101548 -0.029272 10 H -0.004420 0.011821 -0.000159 0.003391 0.002510 0.003708 11 H -0.000329 -0.000782 0.000031 0.000241 0.003682 0.003134 12 C 0.000754 -0.017042 0.001407 -0.003110 -0.087650 0.018554 13 H -0.000072 0.000793 -0.000071 -0.000079 -0.010486 0.001035 14 H 0.000031 0.000327 0.008310 -0.003309 -0.022328 0.006338 15 H 0.000262 -0.003407 -0.002091 -0.000121 0.001928 -0.000081 16 O -0.002970 0.072081 0.006312 0.024195 -0.081941 -0.184294 17 O 0.000077 -0.000309 -0.001757 -0.006616 -0.086998 -0.027107 18 O 0.000691 -0.001570 0.007302 -0.003522 0.041679 0.046704 19 O -0.000617 -0.002461 -0.001091 0.002219 0.002081 -0.065874 20 H -0.000375 -0.000296 -0.000809 0.000853 0.018623 -0.009304 7 8 9 10 11 12 1 H 0.018557 -0.000914 -0.005565 -0.004420 -0.000329 0.000754 2 C 0.059915 0.018909 -0.028005 0.011821 -0.000782 -0.017042 3 H -0.059492 -0.013175 -0.027406 -0.000159 0.000031 0.001407 4 H 0.014387 0.009184 0.020034 0.003391 0.000241 -0.003110 5 C -0.231036 -0.118271 0.101548 0.002510 0.003682 -0.087650 6 H -0.171307 -0.099102 -0.029272 0.003708 0.003134 0.018554 7 C 5.833090 0.497339 -0.222220 0.008278 -0.163846 0.065566 8 H 0.497339 0.577657 -0.091169 -0.011919 -0.041738 0.015398 9 C -0.222220 -0.091169 5.744030 0.380586 0.519331 -0.062613 10 H 0.008278 -0.011919 0.380586 0.488350 -0.028818 -0.015655 11 H -0.163846 -0.041738 0.519331 -0.028818 0.591039 -0.120238 12 C 0.065566 0.015398 -0.062613 -0.015655 -0.120238 5.956607 13 H -0.003554 0.002444 0.023877 0.004003 -0.006078 0.401762 14 H -0.009346 0.000686 0.023241 -0.008117 0.004559 0.320681 15 H -0.004666 0.000288 -0.041809 -0.007167 -0.014453 0.458399 16 O 0.123582 0.019884 -0.000205 -0.001926 -0.000249 -0.009826 17 O 0.016106 0.005468 0.002536 0.000077 -0.000859 0.004576 18 O -0.212507 -0.077704 0.067671 -0.005563 0.016343 -0.003717 19 O -0.056066 0.050974 -0.022167 0.000922 -0.009809 -0.002122 20 H -0.000048 0.004326 0.012386 0.000363 0.000100 0.001338 13 14 15 16 17 18 1 H -0.000072 0.000031 0.000262 -0.002970 0.000077 0.000691 2 C 0.000793 0.000327 -0.003407 0.072081 -0.000309 -0.001570 3 H -0.000071 0.008310 -0.002091 0.006312 -0.001757 0.007302 4 H -0.000079 -0.003309 -0.000121 0.024195 -0.006616 -0.003522 5 C -0.010486 -0.022328 0.001928 -0.081941 -0.086998 0.041679 6 H 0.001035 0.006338 -0.000081 -0.184294 -0.027107 0.046704 7 C -0.003554 -0.009346 -0.004666 0.123582 0.016106 -0.212507 8 H 0.002444 0.000686 0.000288 0.019884 0.005468 -0.077704 9 C 0.023877 0.023241 -0.041809 -0.000205 0.002536 0.067671 10 H 0.004003 -0.008117 -0.007167 -0.001926 0.000077 -0.005563 11 H -0.006078 0.004559 -0.014453 -0.000249 -0.000859 0.016343 12 C 0.401762 0.320681 0.458399 -0.009826 0.004576 -0.003717 13 H 0.351608 0.007738 -0.011065 0.002820 0.002987 -0.007710 14 H 0.007738 0.376524 -0.011334 -0.011090 0.003541 -0.002374 15 H -0.011065 -0.011334 0.425258 0.001918 0.000459 0.003608 16 O 0.002820 -0.011090 0.001918 8.600017 -0.306412 -0.000544 17 O 0.002987 0.003541 0.000459 -0.306412 8.806538 -0.016644 18 O -0.007710 -0.002374 0.003608 -0.000544 -0.016644 8.816493 19 O 0.001257 -0.000909 -0.000601 0.006811 -0.000712 -0.218277 20 H 0.000013 -0.000016 0.000037 -0.009242 -0.001334 0.019679 19 20 1 H -0.000617 -0.000375 2 C -0.002461 -0.000296 3 H -0.001091 -0.000809 4 H 0.002219 0.000853 5 C 0.002081 0.018623 6 H -0.065874 -0.009304 7 C -0.056066 -0.000048 8 H 0.050974 0.004326 9 C -0.022167 0.012386 10 H 0.000922 0.000363 11 H -0.009809 0.000100 12 C -0.002122 0.001338 13 H 0.001257 0.000013 14 H -0.000909 -0.000016 15 H -0.000601 0.000037 16 O 0.006811 -0.009242 17 O -0.000712 -0.001334 18 O -0.218277 0.019679 19 O 8.608055 0.162694 20 H 0.162694 0.535300 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000171 -0.007266 0.006723 -0.009453 0.011527 0.003413 2 C -0.007266 0.070397 -0.023275 0.050199 -0.069631 -0.061233 3 H 0.006723 -0.023275 0.004243 -0.015429 0.025458 0.006365 4 H -0.009453 0.050199 -0.015429 0.059522 -0.073514 -0.033058 5 C 0.011527 -0.069631 0.025458 -0.073514 0.052138 0.037052 6 H 0.003413 -0.061233 0.006365 -0.033058 0.037052 0.116975 7 C -0.001911 0.009580 0.000880 0.000407 0.019413 -0.013515 8 H -0.001782 0.012744 -0.002071 0.004732 -0.009812 -0.019031 9 C -0.001360 0.003297 0.001472 0.001118 0.000371 0.000003 10 H 0.000156 0.001348 -0.001494 0.000825 -0.003112 -0.000652 11 H -0.000054 0.000221 0.000263 -0.000089 0.002552 0.001021 12 C -0.000017 0.001013 -0.000900 0.000840 -0.005133 -0.001099 13 H -0.000045 -0.000013 0.000018 -0.000096 0.001825 0.000011 14 H 0.000189 -0.001995 0.000601 -0.000678 0.003083 0.000787 15 H -0.000018 0.000280 -0.000022 0.000168 -0.001509 -0.000291 16 O 0.000036 0.023005 -0.004405 0.022851 -0.016262 -0.032206 17 O -0.000099 -0.006616 0.000250 -0.003662 -0.003517 0.016295 18 O 0.000233 -0.001499 0.000088 -0.000456 -0.000638 0.002513 19 O -0.000062 0.000260 0.000025 0.000048 0.001642 -0.000234 20 H -0.000097 0.001018 0.000033 0.000258 -0.000192 -0.004512 7 8 9 10 11 12 1 H -0.001911 -0.001782 -0.001360 0.000156 -0.000054 -0.000017 2 C 0.009580 0.012744 0.003297 0.001348 0.000221 0.001013 3 H 0.000880 -0.002071 0.001472 -0.001494 0.000263 -0.000900 4 H 0.000407 0.004732 0.001118 0.000825 -0.000089 0.000840 5 C 0.019413 -0.009812 0.000371 -0.003112 0.002552 -0.005133 6 H -0.013515 -0.019031 0.000003 -0.000652 0.001021 -0.001099 7 C 0.009003 -0.001103 -0.001319 -0.001260 0.000438 0.001834 8 H -0.001103 0.023395 -0.002757 0.001572 -0.004116 0.000894 9 C -0.001319 -0.002757 0.003047 0.001187 -0.003782 -0.002883 10 H -0.001260 0.001572 0.001187 -0.001087 0.001110 0.000688 11 H 0.000438 -0.004116 -0.003782 0.001110 0.003139 -0.000263 12 C 0.001834 0.000894 -0.002883 0.000688 -0.000263 0.004186 13 H 0.000109 0.000032 -0.000571 0.000136 -0.000039 0.000376 14 H -0.000389 -0.000737 0.000548 0.000491 0.000444 -0.001454 15 H 0.000078 0.000503 -0.000055 0.000042 -0.000946 0.001303 16 O -0.011431 -0.004975 0.001206 -0.000188 0.001480 -0.000942 17 O 0.001755 0.003250 0.000813 0.000245 -0.000869 0.001016 18 O -0.003468 -0.001477 0.001388 -0.000122 -0.000311 0.000041 19 O -0.001109 -0.000075 -0.000662 0.000050 0.000007 0.000145 20 H 0.001414 0.001303 0.000220 0.000035 -0.000121 -0.000080 13 14 15 16 17 18 1 H -0.000045 0.000189 -0.000018 0.000036 -0.000099 0.000233 2 C -0.000013 -0.001995 0.000280 0.023005 -0.006616 -0.001499 3 H 0.000018 0.000601 -0.000022 -0.004405 0.000250 0.000088 4 H -0.000096 -0.000678 0.000168 0.022851 -0.003662 -0.000456 5 C 0.001825 0.003083 -0.001509 -0.016262 -0.003517 -0.000638 6 H 0.000011 0.000787 -0.000291 -0.032206 0.016295 0.002513 7 C 0.000109 -0.000389 0.000078 -0.011431 0.001755 -0.003468 8 H 0.000032 -0.000737 0.000503 -0.004975 0.003250 -0.001477 9 C -0.000571 0.000548 -0.000055 0.001206 0.000813 0.001388 10 H 0.000136 0.000491 0.000042 -0.000188 0.000245 -0.000122 11 H -0.000039 0.000444 -0.000946 0.001480 -0.000869 -0.000311 12 C 0.000376 -0.001454 0.001303 -0.000942 0.001016 0.000041 13 H 0.000900 0.000184 -0.001003 -0.002922 0.001496 -0.000012 14 H 0.000184 -0.000125 -0.001273 0.003609 -0.001102 0.000375 15 H -0.001003 -0.001273 0.003081 -0.000565 0.000410 -0.000125 16 O -0.002922 0.003609 -0.000565 0.477629 -0.161644 0.004904 17 O 0.001496 -0.001102 0.000410 -0.161644 0.843118 -0.003464 18 O -0.000012 0.000375 -0.000125 0.004904 -0.003464 0.009309 19 O -0.000105 0.000007 0.000022 -0.000098 -0.000863 0.000875 20 H 0.000022 -0.000072 0.000017 -0.001654 0.001271 -0.000583 19 20 1 H -0.000062 -0.000097 2 C 0.000260 0.001018 3 H 0.000025 0.000033 4 H 0.000048 0.000258 5 C 0.001642 -0.000192 6 H -0.000234 -0.004512 7 C -0.001109 0.001414 8 H -0.000075 0.001303 9 C -0.000662 0.000220 10 H 0.000050 0.000035 11 H 0.000007 -0.000121 12 C 0.000145 -0.000080 13 H -0.000105 0.000022 14 H 0.000007 -0.000072 15 H 0.000022 0.000017 16 O -0.000098 -0.001654 17 O -0.000863 0.001271 18 O 0.000875 -0.000583 19 O -0.001047 -0.000683 20 H -0.000683 0.001666 Mulliken charges and spin densities: 1 2 1 H 0.305932 0.000285 2 C -1.192075 0.001836 3 H 0.335822 -0.001177 4 H 0.113079 0.004534 5 C 0.597710 -0.028260 6 H 0.491144 0.018604 7 C 0.497268 0.009405 8 H 0.251434 0.000492 9 C -0.364810 0.001280 10 H 0.179734 -0.000031 11 H 0.248740 0.000086 12 C -0.923068 -0.000438 13 H 0.238779 0.000301 14 H 0.316848 0.002496 15 H 0.204637 0.000097 16 O -0.248921 0.297429 17 O -0.393619 0.688083 18 O -0.470037 0.007571 19 O -0.454307 -0.001856 20 H 0.265711 -0.000738 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.437242 0.005478 5 C 1.088854 -0.009656 7 C 0.748702 0.009897 9 C 0.063664 0.001335 12 C -0.162804 0.002456 16 O -0.248921 0.297429 17 O -0.393619 0.688083 18 O -0.470037 0.007571 19 O -0.188595 -0.002593 Electronic spatial extent (au): = 1200.0612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3759 Y= 1.7611 Z= -1.9582 Tot= 3.5470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9968 YY= -56.2614 ZZ= -55.9932 XY= -2.6881 XZ= -0.7974 YZ= -3.7910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4204 YY= -0.8443 ZZ= -0.5761 XY= -2.6881 XZ= -0.7974 YZ= -3.7910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7362 YYY= 8.5135 ZZZ= -1.9333 XYY= 2.8374 XXY= 3.3941 XXZ= 4.1195 XZZ= -0.3709 YZZ= -2.0599 YYZ= -1.3657 XYZ= 4.3847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.3592 YYYY= -532.4576 ZZZZ= -335.5588 XXXY= -4.8048 XXXZ= -11.2518 YYYX= -6.5048 YYYZ= 4.7092 ZZZX= -4.6573 ZZZY= 4.6587 XXYY= -204.3996 XXZZ= -170.2354 YYZZ= -147.2554 XXYZ= -7.3672 YYXZ= -2.7353 ZZXY= 3.9716 N-N= 5.212753412686D+02 E-N=-2.209280854511D+03 KE= 4.950164358918D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.43522 -0.15530 -0.14517 2 C(13) 0.00159 1.79131 0.63918 0.59752 3 H(1) -0.00015 -0.66179 -0.23614 -0.22075 4 H(1) -0.00014 -0.63410 -0.22626 -0.21151 5 C(13) -0.01036 -11.65150 -4.15755 -3.88652 6 H(1) 0.00264 11.81697 4.21659 3.94172 7 C(13) 0.00871 9.78681 3.49218 3.26453 8 H(1) 0.00136 6.09371 2.17439 2.03264 9 C(13) -0.00053 -0.59149 -0.21106 -0.19730 10 H(1) 0.00004 0.17011 0.06070 0.05674 11 H(1) 0.00023 1.04649 0.37341 0.34907 12 C(13) 0.00016 0.17562 0.06267 0.05858 13 H(1) -0.00002 -0.09928 -0.03543 -0.03312 14 H(1) 0.00033 1.49251 0.53256 0.49785 15 H(1) 0.00017 0.77383 0.27612 0.25812 16 O(17) 0.04185 -25.36744 -9.05173 -8.46167 17 O(17) 0.04149 -25.15071 -8.97440 -8.38937 18 O(17) 0.00081 -0.48989 -0.17481 -0.16341 19 O(17) 0.00001 -0.00342 -0.00122 -0.00114 20 H(1) 0.00022 0.96746 0.34521 0.32271 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000465 -0.002263 0.002728 2 Atom 0.002855 -0.005644 0.002789 3 Atom 0.004946 -0.003592 -0.001354 4 Atom -0.001662 0.000325 0.001337 5 Atom -0.008918 -0.004237 0.013155 6 Atom -0.009083 -0.010211 0.019294 7 Atom -0.014110 0.020165 -0.006055 8 Atom -0.002960 -0.001578 0.004539 9 Atom 0.001121 0.000368 -0.001489 10 Atom 0.001897 -0.001225 -0.000673 11 Atom 0.000139 0.000854 -0.000993 12 Atom 0.002312 0.001813 -0.004126 13 Atom 0.001010 0.002522 -0.003532 14 Atom 0.008156 -0.003115 -0.005041 15 Atom 0.001872 -0.000262 -0.001610 16 Atom -0.590772 1.259202 -0.668431 17 Atom -1.016150 2.268438 -1.252288 18 Atom -0.021956 0.017964 0.003992 19 Atom -0.003380 -0.001957 0.005337 20 Atom -0.002583 0.001493 0.001090 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000641 -0.003148 -0.000898 2 Atom 0.003202 -0.009146 -0.003255 3 Atom 0.002281 -0.005240 -0.001418 4 Atom 0.003619 -0.004163 -0.005223 5 Atom 0.000936 -0.009954 0.005340 6 Atom 0.000991 0.000517 -0.000726 7 Atom -0.008464 -0.006471 0.018983 8 Atom -0.001290 -0.001569 0.002886 9 Atom -0.003633 -0.002474 0.002088 10 Atom -0.001775 -0.002248 0.001184 11 Atom -0.002167 -0.001096 0.001340 12 Atom -0.005238 0.000276 0.000836 13 Atom -0.005338 0.001451 -0.002044 14 Atom -0.004560 0.002458 -0.000857 15 Atom -0.002135 0.000408 -0.000207 16 Atom -0.786649 0.186681 -0.512885 17 Atom -1.337104 0.337698 -0.888401 18 Atom -0.006958 -0.004904 0.035842 19 Atom 0.003802 0.002969 0.000592 20 Atom 0.010110 0.010196 0.011997 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.331 -0.475 -0.444 -0.5907 0.7756 -0.2227 1 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 0.6183 0.6124 0.4927 Bcc 0.0048 2.578 0.920 0.860 -0.5185 -0.1533 0.8412 Baa -0.0068 -0.907 -0.324 -0.303 -0.0950 0.9665 0.2384 2 C(13) Bbb -0.0063 -0.848 -0.303 -0.283 0.7196 -0.0988 0.6873 Bcc 0.0131 1.755 0.626 0.586 0.6878 0.2369 -0.6861 Baa -0.0044 -2.337 -0.834 -0.779 0.3376 0.4801 0.8097 3 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 -0.4069 0.8501 -0.3344 Bcc 0.0085 4.538 1.619 1.514 0.8488 0.2165 -0.4823 Baa -0.0046 -2.450 -0.874 -0.817 0.7621 0.1157 0.6370 4 H(1) Bbb -0.0044 -2.323 -0.829 -0.775 -0.4543 0.7966 0.3988 Bcc 0.0089 4.773 1.703 1.592 -0.4613 -0.5933 0.6597 Baa -0.0136 -1.830 -0.653 -0.611 0.8712 -0.3052 0.3845 5 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.3603 0.9295 -0.0788 Bcc 0.0180 2.411 0.860 0.804 -0.3333 0.2072 0.9198 Baa -0.0108 -5.769 -2.059 -1.924 -0.5035 0.8635 0.0295 6 H(1) Bbb -0.0085 -4.539 -1.620 -1.514 0.8638 0.5038 -0.0029 Bcc 0.0193 10.308 3.678 3.438 0.0174 -0.0240 0.9996 Baa -0.0180 -2.418 -0.863 -0.806 0.7342 -0.1647 0.6586 7 C(13) Bbb -0.0145 -1.943 -0.693 -0.648 0.6422 0.4830 -0.5952 Bcc 0.0325 4.360 1.556 1.454 -0.2201 0.8600 0.4604 Baa -0.0037 -1.994 -0.711 -0.665 0.8401 0.5416 -0.0296 8 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 -0.5002 0.7525 -0.4284 Bcc 0.0061 3.255 1.161 1.086 -0.2097 0.3747 0.9031 Baa -0.0030 -0.404 -0.144 -0.135 0.6751 0.3130 0.6680 9 C(13) Bbb -0.0028 -0.378 -0.135 -0.126 0.2801 0.7290 -0.6246 Bcc 0.0058 0.782 0.279 0.261 0.6825 -0.6088 -0.4045 Baa -0.0022 -1.155 -0.412 -0.385 -0.0108 0.7752 -0.6316 10 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.6025 0.5092 0.6146 Bcc 0.0041 2.166 0.773 0.723 0.7981 -0.3739 -0.4725 Baa -0.0017 -0.918 -0.328 -0.306 0.4884 0.6895 -0.5348 11 H(1) Bbb -0.0017 -0.884 -0.316 -0.295 0.6338 0.1409 0.7605 Bcc 0.0034 1.802 0.643 0.601 -0.5998 0.7104 0.3682 Baa -0.0046 -0.616 -0.220 -0.205 -0.3195 -0.3751 0.8702 12 C(13) Bbb -0.0027 -0.367 -0.131 -0.122 0.6141 0.6173 0.4916 Bcc 0.0073 0.982 0.350 0.328 0.7216 -0.6915 -0.0331 Baa -0.0042 -2.234 -0.797 -0.745 0.1660 0.4059 0.8987 13 H(1) Bbb -0.0035 -1.880 -0.671 -0.627 0.7532 0.5361 -0.3812 Bcc 0.0077 4.114 1.468 1.372 -0.6365 0.7402 -0.2167 Baa -0.0055 -2.927 -1.044 -0.976 -0.1639 0.0410 0.9856 14 H(1) Bbb -0.0047 -2.523 -0.900 -0.842 0.3309 0.9435 0.0157 Bcc 0.0102 5.450 1.945 1.818 0.9293 -0.3287 0.1682 Baa -0.0017 -0.891 -0.318 -0.297 -0.2829 -0.2949 0.9127 15 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.4496 0.7998 0.3978 Bcc 0.0032 1.726 0.616 0.576 0.8473 -0.5229 0.0937 Baa -0.8801 63.682 22.723 21.242 0.9368 0.3493 0.0202 16 O(17) Bbb -0.7955 57.561 20.539 19.200 -0.0977 0.2056 0.9737 Bcc 1.6756 -121.242 -43.262 -40.442 -0.3360 0.9142 -0.2268 Baa -1.5028 108.738 38.800 36.271 0.8592 0.1930 -0.4738 17 O(17) Bbb -1.4556 105.326 37.583 35.133 0.3928 0.3445 0.8527 Bcc 2.9584 -214.064 -76.383 -71.404 -0.3278 0.9187 -0.2201 Baa -0.0257 1.859 0.663 0.620 -0.2267 -0.6394 0.7347 18 O(17) Bbb -0.0228 1.652 0.589 0.551 0.9666 -0.0551 0.2504 Bcc 0.0485 -3.511 -1.253 -1.171 -0.1196 0.7669 0.6305 Baa -0.0069 0.496 0.177 0.165 0.7887 -0.5928 -0.1633 19 O(17) Bbb 0.0002 -0.016 -0.006 -0.005 0.5035 0.7751 -0.3818 Bcc 0.0066 -0.480 -0.171 -0.160 0.3529 0.2189 0.9097 Baa -0.0111 -5.928 -2.115 -1.977 0.8038 -0.0842 -0.5889 20 H(1) Bbb -0.0106 -5.681 -2.027 -1.895 -0.3094 0.7862 -0.5349 Bcc 0.0218 11.609 4.143 3.872 0.5080 0.6121 0.6059 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.0513536 551,1.8134591573,-1.9866212117\C,0.8141797761,1.9734968947,-0.93528394 03\H,1.7366752582,1.9004811214,-0.3612760494\H,0.4131975815,2.97850449 67,-0.8224142743\C,-0.1954969642,0.9436656257,-0.480736234\H,-1.166047 8372,1.1245608517,-0.9392554128\C,0.2218380301,-0.5048667396,-0.785278 7805\H,0.1475343178,-0.5984210576,-1.8756882292\C,1.6269810611,-0.9171 358373,-0.3586880465\H,2.3395599972,-0.3204926673,-0.930507898\H,1.758 5879014,-1.9477829647,-0.6904622973\C,1.9319094994,-0.817356181,1.1323 04561\H,1.2005067135,-1.3695759003,1.7195723637\H,1.9259473592,0.21418 96263,1.4817361159\H,2.9172342024,-1.2343397909,1.3377942883\O,-0.3881 111957,1.1569137856,0.9448965351\O,-1.53861144,0.7237643293,1.36945895 9\O,-0.6461327061,-1.4470835888,-0.1891982858\O,-1.9643249423,-1.24887 12022,-0.6794588668\H,-2.3286452678,-0.6822869591,0.0171577038\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8642028\S2=0.754624\S2-1=0.\S2A=0 .750014\RMSD=7.057e-09\RMSF=9.153e-06\Dipole=0.8749058,0.7926045,-0.74 4109\Quadrupole=1.3392691,-0.6783142,-0.6609549,-1.8525512,-0.470577,- 2.8525934\PG=C01 [X(C5H11O4)]\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 3 days 22 hours 22 minutes 47.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 23:24:37 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: "23-hp-rs-avtz-16ooh-p36.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.0513536551,1.8134591573,-1.9866212117 C,0,0.8141797761,1.9734968947,-0.9352839403 H,0,1.7366752582,1.9004811214,-0.3612760494 H,0,0.4131975815,2.9785044967,-0.8224142743 C,0,-0.1954969642,0.9436656257,-0.480736234 H,0,-1.1660478372,1.1245608517,-0.9392554128 C,0,0.2218380301,-0.5048667396,-0.7852787805 H,0,0.1475343178,-0.5984210576,-1.8756882292 C,0,1.6269810611,-0.9171358373,-0.3586880465 H,0,2.3395599972,-0.3204926673,-0.930507898 H,0,1.7585879014,-1.9477829647,-0.6904622973 C,0,1.9319094994,-0.817356181,1.132304561 H,0,1.2005067135,-1.3695759003,1.7195723637 H,0,1.9259473592,0.2141896263,1.4817361159 H,0,2.9172342024,-1.2343397909,1.3377942883 O,0,-0.3881111957,1.1569137856,0.9448965351 O,0,-1.53861144,0.7237643293,1.369458959 O,0,-0.6461327061,-1.4470835888,-0.1891982858 O,0,-1.9643249423,-1.2488712022,-0.6794588668 H,0,-2.3286452678,-0.6822869591,0.0171577038 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5122 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5379 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4543 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5252 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.413 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5251 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3006 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4203 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.969 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3228 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4227 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.5944 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6321 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1941 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6002 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.8264 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.6244 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 106.4538 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.3645 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.6918 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.6029 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 104.9986 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.6925 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 112.2005 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.5042 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.7157 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.5266 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.8933 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 106.3497 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 116.0999 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1691 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2407 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5771 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0952 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9948 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 109.8875 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.6816 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.1662 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8746 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.8506 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 109.3566 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 100.5089 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -69.5824 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 52.7142 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 175.9569 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 170.6862 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -67.0172 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 56.2256 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 49.9007 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 172.1973 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -64.5599 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -70.2393 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 49.924 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 171.8479 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 53.4084 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 173.5717 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -64.5044 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 169.3822 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -70.4545 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 51.4694 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 155.719 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 37.8119 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -79.7836 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -64.0505 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -177.6084 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 60.2129 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 54.2259 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -59.332 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 178.4893 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) 170.5958 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 57.0379 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) -65.1409 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 59.7409 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -55.9415 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -172.1672 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 54.2635 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -66.1954 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 173.9276 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 177.308 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 56.8492 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -63.0278 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -66.1953 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 173.3459 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 53.4688 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -95.1876 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 1.051354 1.813459 -1.986621 2 6 0 0.814180 1.973497 -0.935284 3 1 0 1.736675 1.900481 -0.361276 4 1 0 0.413198 2.978504 -0.822414 5 6 0 -0.195497 0.943666 -0.480736 6 1 0 -1.166048 1.124561 -0.939255 7 6 0 0.221838 -0.504867 -0.785279 8 1 0 0.147534 -0.598421 -1.875688 9 6 0 1.626981 -0.917136 -0.358688 10 1 0 2.339560 -0.320493 -0.930508 11 1 0 1.758588 -1.947783 -0.690462 12 6 0 1.931909 -0.817356 1.132305 13 1 0 1.200507 -1.369576 1.719572 14 1 0 1.925947 0.214190 1.481736 15 1 0 2.917234 -1.234340 1.337794 16 8 0 -0.388111 1.156914 0.944897 17 8 0 -1.538611 0.723764 1.369459 18 8 0 -0.646133 -1.447084 -0.189198 19 8 0 -1.964325 -1.248871 -0.679459 20 1 0 -2.328645 -0.682287 0.017158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089575 0.000000 3 H 1.766065 1.088951 0.000000 4 H 1.766338 1.087918 1.768156 0.000000 5 C 2.139829 1.512155 2.159411 2.151237 0.000000 6 H 2.547239 2.154532 3.059724 2.438191 1.088546 7 C 2.739700 2.552578 2.874058 3.488821 1.537908 8 H 2.578054 2.818428 3.326158 3.738229 2.107509 9 C 3.230737 3.057592 2.819753 4.106620 2.607471 10 H 2.707139 2.754849 2.370700 3.821772 2.868258 11 H 4.040687 4.040827 3.862380 5.108404 3.496128 12 C 4.174238 3.648712 3.107336 4.531663 3.198274 13 H 4.887722 4.286449 3.912886 5.097779 3.484433 14 H 3.918173 3.189542 2.505214 3.903711 2.980597 15 H 4.880812 4.458692 3.756017 5.355815 4.211871 16 O 3.331202 2.376424 2.602633 2.661518 1.454305 17 O 4.377057 3.522683 3.886851 3.701043 2.296853 18 O 4.091861 3.793353 4.112612 4.594450 2.450255 19 O 4.492311 4.262533 4.870017 4.852191 2.824086 20 H 4.654919 4.223468 4.831225 4.650159 2.727992 6 7 8 9 10 6 H 0.000000 7 C 2.145919 0.000000 8 H 2.360312 1.096935 0.000000 9 C 3.508076 1.525245 2.142809 0.000000 10 H 3.791773 2.130688 2.403245 1.091206 0.000000 11 H 4.249081 2.110118 2.412681 1.090701 1.744484 12 C 4.202350 2.588266 3.504276 1.525122 2.160613 13 H 4.346339 2.824853 3.824831 2.169274 3.069356 14 H 4.031180 2.925814 3.885278 2.180926 2.505171 15 H 5.236655 3.507810 4.289767 2.154861 2.512771 16 O 2.038691 2.475290 3.365088 3.172004 3.624922 17 O 2.372679 3.041646 3.888733 3.962325 4.628232 18 O 2.728782 1.412961 2.048019 2.340217 3.276142 19 O 2.517523 2.311720 2.512767 3.620832 4.410027 20 H 2.351820 2.679617 3.117910 3.980376 4.777144 11 12 13 14 15 11 H 0.000000 12 C 2.151833 0.000000 13 H 2.540481 1.088476 0.000000 14 H 3.069296 1.089139 1.758165 0.000000 15 H 2.442394 1.089480 1.763858 1.761138 0.000000 16 O 4.113619 3.052107 3.083339 2.555737 4.098508 17 O 4.717199 3.804709 3.465173 3.503632 4.867210 18 O 2.506920 2.964663 2.656970 3.488187 3.882596 19 O 3.787965 4.318488 3.973170 4.684606 5.281964 20 H 4.336782 4.406146 3.978127 4.588052 5.437655 16 17 18 19 20 16 O 0.000000 17 O 1.300585 0.000000 18 O 2.851938 2.817536 0.000000 19 O 3.303147 2.875863 1.420308 0.000000 20 H 2.830023 2.104721 1.859663 0.969031 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 1.191394 1.652346 -2.052859 2 6 0 0.962831 1.873874 -1.010814 3 1 0 1.875024 1.756348 -0.427799 4 1 0 0.637936 2.909919 -0.942838 5 6 0 -0.123003 0.942527 -0.520742 6 1 0 -1.075470 1.175999 -0.993215 7 6 0 0.185668 -0.544712 -0.761578 8 1 0 0.108772 -0.678355 -1.847623 9 6 0 1.554266 -1.042551 -0.308292 10 1 0 2.311800 -0.525521 -0.899521 11 1 0 1.609469 -2.093228 -0.595795 12 6 0 1.860054 -0.903057 1.179335 13 1 0 1.087022 -1.373769 1.784010 14 1 0 1.930139 0.139864 1.485323 15 1 0 2.810520 -1.383522 1.408970 16 8 0 -0.304588 1.229524 0.893353 17 8 0 -1.485972 0.901923 1.327555 18 8 0 -0.752835 -1.393395 -0.132766 19 8 0 -2.050539 -1.118010 -0.640114 20 1 0 -2.374021 -0.496890 0.029656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6922702 1.5161487 1.1997110 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 521.2886112058 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 = 521.2753412686 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p36.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) = -497.864202831 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.93218371D+02 **** Warning!!: The largest beta MO coefficient is 0.93598320D+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= 6.81D+01 1.44D+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= 1.10D+01 4.27D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.03D-01 1.57D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-02 1.61D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-04 1.46D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.84D-06 8.61D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-08 8.32D-06. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.71D-10 7.66D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-12 7.20D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-14 8.86D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.64D-15 2.73D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.25D-15 3.98D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 82.13 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 -- -19.38500 -19.33490 -19.31658 -19.30488 -10.36649 Alpha occ. eigenvalues -- -10.35757 -10.30476 -10.29860 -10.27688 -1.32049 Alpha occ. eigenvalues -- -1.23981 -1.03058 -0.99728 -0.89308 -0.86166 Alpha occ. eigenvalues -- -0.79421 -0.74127 -0.67997 -0.65483 -0.63475 Alpha occ. eigenvalues -- -0.61351 -0.58081 -0.56268 -0.55224 -0.53901 Alpha occ. eigenvalues -- -0.51832 -0.51431 -0.50519 -0.47905 -0.47341 Alpha occ. eigenvalues -- -0.44930 -0.43723 -0.42469 -0.38840 -0.38691 Alpha occ. eigenvalues -- -0.37511 -0.35398 Alpha virt. eigenvalues -- 0.02577 0.03416 0.03771 0.04187 0.05489 Alpha virt. eigenvalues -- 0.05680 0.05722 0.06037 0.07056 0.07784 Alpha virt. eigenvalues -- 0.08070 0.10018 0.10290 0.10846 0.11307 Alpha virt. eigenvalues -- 0.11426 0.11567 0.12171 0.12486 0.13031 Alpha virt. eigenvalues -- 0.13280 0.13831 0.14467 0.14665 0.15104 Alpha virt. eigenvalues -- 0.15396 0.15814 0.16446 0.16893 0.18264 Alpha virt. eigenvalues -- 0.18498 0.19156 0.19220 0.20168 0.20685 Alpha virt. eigenvalues -- 0.21277 0.21781 0.21994 0.22786 0.23144 Alpha virt. eigenvalues -- 0.23201 0.23855 0.24308 0.25328 0.25776 Alpha virt. eigenvalues -- 0.25818 0.26655 0.27621 0.28066 0.28242 Alpha virt. eigenvalues -- 0.28733 0.29326 0.29381 0.30306 0.30327 Alpha virt. eigenvalues -- 0.31386 0.31657 0.32126 0.32304 0.33024 Alpha virt. eigenvalues -- 0.33314 0.34558 0.35291 0.35486 0.35780 Alpha virt. eigenvalues -- 0.35879 0.36784 0.37093 0.37370 0.37731 Alpha virt. eigenvalues -- 0.37951 0.38593 0.39662 0.39863 0.40327 Alpha virt. eigenvalues -- 0.41038 0.41288 0.41896 0.42337 0.42958 Alpha virt. eigenvalues -- 0.43827 0.43842 0.44915 0.45220 0.45395 Alpha virt. eigenvalues -- 0.45746 0.46457 0.47193 0.47815 0.48376 Alpha virt. eigenvalues -- 0.48759 0.48897 0.49133 0.50253 0.50395 Alpha virt. eigenvalues -- 0.51087 0.51858 0.52024 0.52798 0.53026 Alpha virt. eigenvalues -- 0.53530 0.54187 0.54593 0.54938 0.55573 Alpha virt. eigenvalues -- 0.56262 0.56590 0.57856 0.58220 0.58738 Alpha virt. eigenvalues -- 0.59241 0.60289 0.60633 0.60918 0.61689 Alpha virt. eigenvalues -- 0.62659 0.63151 0.63367 0.64390 0.64861 Alpha virt. eigenvalues -- 0.65515 0.66119 0.67135 0.68120 0.69571 Alpha virt. eigenvalues -- 0.69794 0.70273 0.71293 0.73285 0.73895 Alpha virt. eigenvalues -- 0.74993 0.75194 0.75674 0.76164 0.76859 Alpha virt. eigenvalues -- 0.78170 0.78384 0.78915 0.79867 0.80252 Alpha virt. eigenvalues -- 0.80665 0.81068 0.82383 0.82907 0.83024 Alpha virt. eigenvalues -- 0.84074 0.84715 0.85018 0.85548 0.86122 Alpha virt. eigenvalues -- 0.86839 0.87055 0.88408 0.88734 0.89401 Alpha virt. eigenvalues -- 0.90253 0.90623 0.91558 0.92194 0.92785 Alpha virt. eigenvalues -- 0.93680 0.93953 0.94713 0.95274 0.96360 Alpha virt. eigenvalues -- 0.96525 0.97218 0.98291 0.99023 0.99643 Alpha virt. eigenvalues -- 1.00368 1.00646 1.00728 1.01647 1.02263 Alpha virt. eigenvalues -- 1.03254 1.04283 1.04506 1.05057 1.05591 Alpha virt. eigenvalues -- 1.06507 1.07152 1.07920 1.08194 1.09680 Alpha virt. eigenvalues -- 1.10272 1.10699 1.11015 1.11672 1.12679 Alpha virt. eigenvalues -- 1.13089 1.13547 1.13943 1.15330 1.16432 Alpha virt. eigenvalues -- 1.16636 1.17118 1.18227 1.18750 1.19654 Alpha virt. eigenvalues -- 1.19810 1.20757 1.21404 1.22227 1.23467 Alpha virt. eigenvalues -- 1.23744 1.24630 1.25663 1.26294 1.28093 Alpha virt. eigenvalues -- 1.28362 1.29023 1.30190 1.30541 1.31593 Alpha virt. eigenvalues -- 1.32516 1.33019 1.33317 1.33893 1.35793 Alpha virt. eigenvalues -- 1.36624 1.37499 1.37681 1.38513 1.39175 Alpha virt. eigenvalues -- 1.40505 1.41119 1.41804 1.42307 1.44058 Alpha virt. eigenvalues -- 1.44398 1.44995 1.45571 1.46913 1.47161 Alpha virt. eigenvalues -- 1.48742 1.49038 1.49921 1.50503 1.51349 Alpha virt. eigenvalues -- 1.52761 1.53251 1.53537 1.54633 1.55670 Alpha virt. eigenvalues -- 1.56225 1.56574 1.57190 1.58729 1.59411 Alpha virt. eigenvalues -- 1.60185 1.60307 1.61700 1.61997 1.62384 Alpha virt. eigenvalues -- 1.62594 1.63456 1.64134 1.64933 1.65254 Alpha virt. eigenvalues -- 1.66620 1.67432 1.68737 1.69407 1.70184 Alpha virt. eigenvalues -- 1.71029 1.71497 1.72694 1.72922 1.73145 Alpha virt. eigenvalues -- 1.74136 1.75510 1.75832 1.76951 1.78035 Alpha virt. eigenvalues -- 1.78644 1.79560 1.79889 1.80482 1.82774 Alpha virt. eigenvalues -- 1.84242 1.84465 1.85801 1.86468 1.87191 Alpha virt. eigenvalues -- 1.88379 1.89451 1.90224 1.90987 1.91985 Alpha virt. eigenvalues -- 1.92463 1.94266 1.95499 1.97016 1.97732 Alpha virt. eigenvalues -- 1.97912 1.98556 1.99515 2.01179 2.01853 Alpha virt. eigenvalues -- 2.03107 2.03544 2.03717 2.05685 2.06873 Alpha virt. eigenvalues -- 2.07744 2.09170 2.10364 2.10819 2.11757 Alpha virt. eigenvalues -- 2.12870 2.13590 2.14612 2.16043 2.16776 Alpha virt. eigenvalues -- 2.17981 2.19135 2.19748 2.20198 2.20707 Alpha virt. eigenvalues -- 2.21862 2.23503 2.24326 2.25292 2.25519 Alpha virt. eigenvalues -- 2.27675 2.28888 2.30406 2.31342 2.32682 Alpha virt. eigenvalues -- 2.33451 2.33546 2.34589 2.36101 2.38216 Alpha virt. eigenvalues -- 2.39172 2.41448 2.42300 2.42463 2.43717 Alpha virt. eigenvalues -- 2.44821 2.45590 2.48335 2.49387 2.51676 Alpha virt. eigenvalues -- 2.52627 2.55109 2.56660 2.57320 2.59461 Alpha virt. eigenvalues -- 2.60135 2.62122 2.62928 2.64710 2.66263 Alpha virt. eigenvalues -- 2.68011 2.69129 2.71434 2.72960 2.74390 Alpha virt. eigenvalues -- 2.75563 2.79406 2.80723 2.83127 2.84564 Alpha virt. eigenvalues -- 2.85048 2.87498 2.90314 2.90721 2.92024 Alpha virt. eigenvalues -- 2.93730 2.97831 2.98939 3.01005 3.02516 Alpha virt. eigenvalues -- 3.03920 3.06746 3.08657 3.11209 3.12579 Alpha virt. eigenvalues -- 3.13900 3.15542 3.17978 3.21449 3.21715 Alpha virt. eigenvalues -- 3.23468 3.26318 3.26473 3.28469 3.28970 Alpha virt. eigenvalues -- 3.31169 3.32092 3.34604 3.34969 3.36412 Alpha virt. eigenvalues -- 3.37454 3.41043 3.42039 3.43000 3.44725 Alpha virt. eigenvalues -- 3.45488 3.47328 3.48679 3.49511 3.50213 Alpha virt. eigenvalues -- 3.51453 3.52680 3.54630 3.55996 3.56211 Alpha virt. eigenvalues -- 3.57783 3.58452 3.59541 3.62083 3.62550 Alpha virt. eigenvalues -- 3.63671 3.65834 3.66521 3.67971 3.70298 Alpha virt. eigenvalues -- 3.71177 3.71976 3.72861 3.73348 3.74268 Alpha virt. eigenvalues -- 3.76845 3.77898 3.78877 3.79173 3.82058 Alpha virt. eigenvalues -- 3.82574 3.83452 3.85629 3.86981 3.87165 Alpha virt. eigenvalues -- 3.88812 3.90268 3.91278 3.93303 3.95977 Alpha virt. eigenvalues -- 3.96573 3.99219 4.00608 4.00835 4.01710 Alpha virt. eigenvalues -- 4.03315 4.04065 4.05280 4.06496 4.07180 Alpha virt. eigenvalues -- 4.08319 4.09405 4.09923 4.12608 4.13842 Alpha virt. eigenvalues -- 4.14213 4.14696 4.17674 4.18437 4.19706 Alpha virt. eigenvalues -- 4.21602 4.22836 4.24854 4.24994 4.28491 Alpha virt. eigenvalues -- 4.28608 4.30253 4.31367 4.33900 4.34990 Alpha virt. eigenvalues -- 4.38679 4.39812 4.41229 4.42791 4.43660 Alpha virt. eigenvalues -- 4.44788 4.47135 4.48775 4.49542 4.50923 Alpha virt. eigenvalues -- 4.52143 4.53468 4.54274 4.58212 4.59235 Alpha virt. eigenvalues -- 4.60178 4.61936 4.62277 4.64563 4.65763 Alpha virt. eigenvalues -- 4.67818 4.68559 4.70214 4.72523 4.73929 Alpha virt. eigenvalues -- 4.74155 4.74900 4.75974 4.80186 4.82211 Alpha virt. eigenvalues -- 4.83095 4.86112 4.88008 4.89258 4.90546 Alpha virt. eigenvalues -- 4.91978 4.94212 4.96597 4.97338 4.98327 Alpha virt. eigenvalues -- 5.00171 5.01656 5.02779 5.05424 5.06557 Alpha virt. eigenvalues -- 5.07872 5.08493 5.09645 5.11599 5.13822 Alpha virt. eigenvalues -- 5.15906 5.16923 5.19164 5.19826 5.20229 Alpha virt. eigenvalues -- 5.21808 5.23325 5.25759 5.26172 5.27367 Alpha virt. eigenvalues -- 5.30225 5.32337 5.32846 5.36259 5.39554 Alpha virt. eigenvalues -- 5.40690 5.42104 5.42992 5.43765 5.46585 Alpha virt. eigenvalues -- 5.48070 5.50778 5.53446 5.56324 5.58821 Alpha virt. eigenvalues -- 5.62544 5.64253 5.65940 5.69213 5.70195 Alpha virt. eigenvalues -- 5.76270 5.80994 5.83409 5.88455 5.90490 Alpha virt. eigenvalues -- 5.91559 5.94760 5.95471 5.96478 5.99873 Alpha virt. eigenvalues -- 6.01502 6.01914 6.05528 6.09393 6.12453 Alpha virt. eigenvalues -- 6.18422 6.25017 6.27664 6.28124 6.31445 Alpha virt. eigenvalues -- 6.34243 6.40436 6.40923 6.46864 6.47252 Alpha virt. eigenvalues -- 6.49408 6.50429 6.53347 6.55459 6.57361 Alpha virt. eigenvalues -- 6.58321 6.60597 6.63808 6.65440 6.66270 Alpha virt. eigenvalues -- 6.69573 6.73016 6.74185 6.76847 6.81836 Alpha virt. eigenvalues -- 6.82191 6.83272 6.88753 6.94437 6.96495 Alpha virt. eigenvalues -- 6.97771 6.99775 7.02952 7.05102 7.06596 Alpha virt. eigenvalues -- 7.07699 7.12029 7.13406 7.16284 7.19295 Alpha virt. eigenvalues -- 7.24871 7.27970 7.29655 7.37145 7.40999 Alpha virt. eigenvalues -- 7.44109 7.45781 7.50792 7.65573 7.78484 Alpha virt. eigenvalues -- 7.81613 7.84244 7.96917 8.27618 8.39398 Alpha virt. eigenvalues -- 8.42643 13.74606 15.44626 15.62589 15.72863 Alpha virt. eigenvalues -- 17.38464 17.74242 17.79378 18.39590 18.99885 Beta occ. eigenvalues -- -19.37582 -19.31840 -19.31638 -19.30490 -10.36680 Beta occ. eigenvalues -- -10.35726 -10.30471 -10.29861 -10.27686 -1.29239 Beta occ. eigenvalues -- -1.23923 -1.02697 -0.97363 -0.88645 -0.85297 Beta occ. eigenvalues -- -0.79340 -0.73769 -0.67394 -0.65035 -0.62015 Beta occ. eigenvalues -- -0.59716 -0.57266 -0.54922 -0.53816 -0.52922 Beta occ. eigenvalues -- -0.51464 -0.50585 -0.49411 -0.47588 -0.46899 Beta occ. eigenvalues -- -0.44787 -0.43532 -0.41551 -0.38431 -0.36609 Beta occ. eigenvalues -- -0.35954 Beta virt. eigenvalues -- -0.04395 0.02592 0.03454 0.03781 0.04236 Beta virt. eigenvalues -- 0.05514 0.05708 0.05733 0.06082 0.07056 Beta virt. eigenvalues -- 0.07807 0.08079 0.10061 0.10340 0.10933 Beta virt. eigenvalues -- 0.11326 0.11479 0.11626 0.12200 0.12605 Beta virt. eigenvalues -- 0.13058 0.13334 0.13909 0.14536 0.14769 Beta virt. eigenvalues -- 0.15227 0.15558 0.15959 0.16466 0.16915 Beta virt. eigenvalues -- 0.18343 0.18540 0.19230 0.19367 0.20257 Beta virt. eigenvalues -- 0.20834 0.21455 0.21823 0.22048 0.23084 Beta virt. eigenvalues -- 0.23157 0.23433 0.23943 0.24595 0.25415 Beta virt. eigenvalues -- 0.25844 0.25981 0.26735 0.27811 0.28178 Beta virt. eigenvalues -- 0.28445 0.28786 0.29415 0.29569 0.30328 Beta virt. eigenvalues -- 0.30403 0.31435 0.31748 0.32129 0.32344 Beta virt. eigenvalues -- 0.33048 0.33325 0.34591 0.35451 0.35529 Beta virt. eigenvalues -- 0.35782 0.35908 0.36814 0.37107 0.37418 Beta virt. eigenvalues -- 0.37790 0.38030 0.38618 0.39682 0.39983 Beta virt. eigenvalues -- 0.40365 0.41091 0.41308 0.41950 0.42355 Beta virt. eigenvalues -- 0.43028 0.43878 0.43916 0.44925 0.45243 Beta virt. eigenvalues -- 0.45410 0.45787 0.46464 0.47220 0.47887 Beta virt. eigenvalues -- 0.48388 0.48813 0.48939 0.49150 0.50329 Beta virt. eigenvalues -- 0.50424 0.51147 0.51889 0.52105 0.52884 Beta virt. eigenvalues -- 0.53044 0.53549 0.54213 0.54616 0.54975 Beta virt. eigenvalues -- 0.55630 0.56353 0.56645 0.57879 0.58246 Beta virt. eigenvalues -- 0.58824 0.59266 0.60303 0.60648 0.60948 Beta virt. eigenvalues -- 0.61785 0.62688 0.63193 0.63398 0.64438 Beta virt. eigenvalues -- 0.64911 0.65681 0.66144 0.67177 0.68200 Beta virt. eigenvalues -- 0.69677 0.69903 0.70364 0.71374 0.73451 Beta virt. eigenvalues -- 0.73990 0.75040 0.75207 0.75744 0.76277 Beta virt. eigenvalues -- 0.76904 0.78248 0.78472 0.78978 0.79918 Beta virt. eigenvalues -- 0.80310 0.80882 0.81267 0.82430 0.83050 Beta virt. eigenvalues -- 0.83189 0.84130 0.84741 0.85137 0.85595 Beta virt. eigenvalues -- 0.86143 0.86924 0.87129 0.88466 0.88940 Beta virt. eigenvalues -- 0.89454 0.90290 0.90661 0.91636 0.92243 Beta virt. eigenvalues -- 0.92852 0.93719 0.94046 0.94766 0.95355 Beta virt. eigenvalues -- 0.96446 0.96589 0.97304 0.98473 0.99034 Beta virt. eigenvalues -- 0.99696 1.00428 1.00755 1.00894 1.01727 Beta virt. eigenvalues -- 1.02336 1.03309 1.04315 1.04654 1.05169 Beta virt. eigenvalues -- 1.05679 1.06550 1.07222 1.07984 1.08256 Beta virt. eigenvalues -- 1.09718 1.10350 1.10749 1.11050 1.11703 Beta virt. eigenvalues -- 1.12747 1.13104 1.13618 1.13976 1.15434 Beta virt. eigenvalues -- 1.16478 1.16705 1.17170 1.18395 1.18787 Beta virt. eigenvalues -- 1.19696 1.19894 1.20829 1.21469 1.22271 Beta virt. eigenvalues -- 1.23490 1.23805 1.24715 1.25701 1.26337 Beta virt. eigenvalues -- 1.28127 1.28421 1.29063 1.30233 1.30603 Beta virt. eigenvalues -- 1.31735 1.32613 1.33101 1.33377 1.33993 Beta virt. eigenvalues -- 1.35894 1.36630 1.37587 1.37853 1.38615 Beta virt. eigenvalues -- 1.39367 1.40550 1.41231 1.41828 1.42355 Beta virt. eigenvalues -- 1.44115 1.44449 1.45078 1.45804 1.46923 Beta virt. eigenvalues -- 1.47236 1.48806 1.49131 1.49976 1.50550 Beta virt. eigenvalues -- 1.51430 1.52794 1.53280 1.53595 1.54701 Beta virt. eigenvalues -- 1.55826 1.56348 1.56654 1.57265 1.58767 Beta virt. eigenvalues -- 1.59491 1.60213 1.60421 1.61748 1.62019 Beta virt. eigenvalues -- 1.62402 1.62684 1.63497 1.64207 1.64970 Beta virt. eigenvalues -- 1.65339 1.66658 1.67475 1.68851 1.69458 Beta virt. eigenvalues -- 1.70266 1.71084 1.71579 1.72809 1.73010 Beta virt. eigenvalues -- 1.73233 1.74240 1.75585 1.75904 1.77020 Beta virt. eigenvalues -- 1.78212 1.78714 1.79698 1.80032 1.80583 Beta virt. eigenvalues -- 1.82883 1.84332 1.84590 1.85854 1.86565 Beta virt. eigenvalues -- 1.87248 1.88492 1.89549 1.90269 1.91075 Beta virt. eigenvalues -- 1.92042 1.92532 1.94349 1.95654 1.97080 Beta virt. eigenvalues -- 1.97889 1.97982 1.98646 1.99593 2.01366 Beta virt. eigenvalues -- 2.02112 2.03276 2.03856 2.04247 2.05816 Beta virt. eigenvalues -- 2.07106 2.07863 2.09482 2.10506 2.10928 Beta virt. eigenvalues -- 2.12024 2.13309 2.13736 2.14940 2.16344 Beta virt. eigenvalues -- 2.16895 2.18623 2.19519 2.20007 2.20527 Beta virt. eigenvalues -- 2.21002 2.21947 2.23768 2.24872 2.25550 Beta virt. eigenvalues -- 2.25873 2.27908 2.29139 2.30544 2.31509 Beta virt. eigenvalues -- 2.32826 2.33554 2.33843 2.34828 2.36439 Beta virt. eigenvalues -- 2.38590 2.39407 2.41675 2.42616 2.42622 Beta virt. eigenvalues -- 2.43942 2.45184 2.45809 2.48593 2.49851 Beta virt. eigenvalues -- 2.51873 2.52897 2.55325 2.56911 2.57614 Beta virt. eigenvalues -- 2.59726 2.60376 2.62398 2.63424 2.64864 Beta virt. eigenvalues -- 2.66584 2.68157 2.69557 2.71614 2.73215 Beta virt. eigenvalues -- 2.74531 2.75719 2.79744 2.80837 2.83366 Beta virt. eigenvalues -- 2.84888 2.85257 2.87768 2.90622 2.91008 Beta virt. eigenvalues -- 2.92299 2.93845 2.98009 2.99201 3.01135 Beta virt. eigenvalues -- 3.02737 3.04540 3.06813 3.08786 3.11355 Beta virt. eigenvalues -- 3.12746 3.14215 3.15860 3.18343 3.21525 Beta virt. eigenvalues -- 3.21801 3.23595 3.26369 3.26764 3.28879 Beta virt. eigenvalues -- 3.29063 3.31368 3.32284 3.35008 3.35271 Beta virt. eigenvalues -- 3.36784 3.37834 3.41144 3.42102 3.43061 Beta virt. eigenvalues -- 3.44949 3.45617 3.47390 3.48779 3.49560 Beta virt. eigenvalues -- 3.50306 3.51749 3.52735 3.54715 3.56073 Beta virt. eigenvalues -- 3.56300 3.57849 3.58516 3.59614 3.62224 Beta virt. eigenvalues -- 3.62669 3.63764 3.65868 3.66608 3.68016 Beta virt. eigenvalues -- 3.70344 3.71236 3.72048 3.72915 3.73384 Beta virt. eigenvalues -- 3.74308 3.76916 3.77945 3.78929 3.79197 Beta virt. eigenvalues -- 3.82093 3.82635 3.83521 3.85674 3.87005 Beta virt. eigenvalues -- 3.87196 3.88886 3.90302 3.91341 3.93418 Beta virt. eigenvalues -- 3.96042 3.96652 3.99254 4.00717 4.00895 Beta virt. eigenvalues -- 4.01792 4.03465 4.04159 4.05455 4.06714 Beta virt. eigenvalues -- 4.07251 4.08391 4.09513 4.09965 4.12646 Beta virt. eigenvalues -- 4.13904 4.14283 4.14800 4.17771 4.18501 Beta virt. eigenvalues -- 4.19864 4.21753 4.22927 4.25026 4.25144 Beta virt. eigenvalues -- 4.28639 4.28795 4.30371 4.31422 4.33932 Beta virt. eigenvalues -- 4.35064 4.39250 4.39867 4.41378 4.42951 Beta virt. eigenvalues -- 4.43818 4.45223 4.47174 4.49328 4.49605 Beta virt. eigenvalues -- 4.51016 4.52657 4.53563 4.55103 4.59011 Beta virt. eigenvalues -- 4.59331 4.60794 4.61987 4.62353 4.64685 Beta virt. eigenvalues -- 4.65829 4.68058 4.68643 4.70343 4.72710 Beta virt. eigenvalues -- 4.74255 4.74301 4.75538 4.76692 4.80569 Beta virt. eigenvalues -- 4.82439 4.83328 4.86341 4.88118 4.89318 Beta virt. eigenvalues -- 4.90899 4.92225 4.94438 4.96695 4.97424 Beta virt. eigenvalues -- 4.98388 5.00241 5.01806 5.02847 5.05639 Beta virt. eigenvalues -- 5.06638 5.07961 5.08588 5.09698 5.11725 Beta virt. eigenvalues -- 5.13864 5.15954 5.16991 5.19276 5.19879 Beta virt. eigenvalues -- 5.20306 5.21907 5.23391 5.25834 5.26389 Beta virt. eigenvalues -- 5.27635 5.30312 5.32374 5.32899 5.36320 Beta virt. eigenvalues -- 5.39584 5.40752 5.42172 5.43029 5.43802 Beta virt. eigenvalues -- 5.46657 5.48155 5.50837 5.53495 5.56359 Beta virt. eigenvalues -- 5.58904 5.62592 5.64319 5.66082 5.69275 Beta virt. eigenvalues -- 5.70331 5.76348 5.81171 5.83625 5.89339 Beta virt. eigenvalues -- 5.90843 5.92189 5.95279 5.95782 5.96793 Beta virt. eigenvalues -- 6.00031 6.01799 6.02925 6.05961 6.09557 Beta virt. eigenvalues -- 6.13089 6.18583 6.25654 6.28559 6.30316 Beta virt. eigenvalues -- 6.33118 6.35138 6.42251 6.43393 6.47892 Beta virt. eigenvalues -- 6.48635 6.50402 6.50802 6.54558 6.55875 Beta virt. eigenvalues -- 6.57623 6.58753 6.61044 6.64086 6.66563 Beta virt. eigenvalues -- 6.67755 6.70240 6.73491 6.75152 6.78614 Beta virt. eigenvalues -- 6.82543 6.83760 6.86528 6.92821 6.95540 Beta virt. eigenvalues -- 6.96823 6.98826 7.00942 7.03159 7.05968 Beta virt. eigenvalues -- 7.08988 7.09648 7.12221 7.14009 7.18594 Beta virt. eigenvalues -- 7.20796 7.26183 7.28998 7.31244 7.38401 Beta virt. eigenvalues -- 7.42582 7.45139 7.45994 7.52811 7.65629 Beta virt. eigenvalues -- 7.78582 7.81857 7.85050 7.98140 8.27654 Beta virt. eigenvalues -- 8.40249 8.42806 13.77344 15.44728 15.63276 Beta virt. eigenvalues -- 15.73558 17.38466 17.74230 17.79435 18.39595 Beta virt. eigenvalues -- 18.99898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.349384 0.361797 -0.008691 -0.011184 -0.014219 0.011872 2 C 0.361797 6.527843 0.284398 0.609981 -0.390914 -0.311006 3 H -0.008691 0.284398 0.470696 -0.074765 0.054360 0.020869 4 H -0.011184 0.609981 -0.074765 0.588682 -0.167246 -0.116295 5 C -0.014219 -0.390914 0.054360 -0.167246 6.115159 0.271807 6 H 0.011872 -0.311006 0.020869 -0.116295 0.271807 1.138477 7 C 0.018557 0.059915 -0.059492 0.014387 -0.231036 -0.171307 8 H -0.000914 0.018909 -0.013175 0.009184 -0.118271 -0.099102 9 C -0.005565 -0.028005 -0.027406 0.020034 0.101548 -0.029272 10 H -0.004420 0.011821 -0.000159 0.003391 0.002510 0.003708 11 H -0.000329 -0.000782 0.000031 0.000241 0.003682 0.003134 12 C 0.000754 -0.017042 0.001407 -0.003110 -0.087650 0.018554 13 H -0.000072 0.000793 -0.000071 -0.000079 -0.010486 0.001035 14 H 0.000031 0.000327 0.008310 -0.003309 -0.022328 0.006338 15 H 0.000262 -0.003407 -0.002091 -0.000121 0.001928 -0.000081 16 O -0.002970 0.072081 0.006312 0.024195 -0.081941 -0.184295 17 O 0.000077 -0.000309 -0.001757 -0.006616 -0.086998 -0.027107 18 O 0.000691 -0.001570 0.007302 -0.003522 0.041679 0.046704 19 O -0.000617 -0.002461 -0.001091 0.002219 0.002081 -0.065874 20 H -0.000375 -0.000296 -0.000809 0.000853 0.018623 -0.009304 7 8 9 10 11 12 1 H 0.018557 -0.000914 -0.005565 -0.004420 -0.000329 0.000754 2 C 0.059915 0.018909 -0.028005 0.011821 -0.000782 -0.017042 3 H -0.059492 -0.013175 -0.027406 -0.000159 0.000031 0.001407 4 H 0.014387 0.009184 0.020034 0.003391 0.000241 -0.003110 5 C -0.231036 -0.118271 0.101548 0.002510 0.003682 -0.087650 6 H -0.171307 -0.099102 -0.029272 0.003708 0.003134 0.018554 7 C 5.833089 0.497339 -0.222219 0.008278 -0.163846 0.065566 8 H 0.497339 0.577657 -0.091169 -0.011919 -0.041738 0.015398 9 C -0.222219 -0.091169 5.744029 0.380586 0.519331 -0.062613 10 H 0.008278 -0.011919 0.380586 0.488350 -0.028818 -0.015655 11 H -0.163846 -0.041738 0.519331 -0.028818 0.591039 -0.120238 12 C 0.065566 0.015398 -0.062613 -0.015655 -0.120238 5.956607 13 H -0.003554 0.002444 0.023877 0.004003 -0.006078 0.401762 14 H -0.009346 0.000686 0.023241 -0.008117 0.004559 0.320681 15 H -0.004666 0.000288 -0.041809 -0.007167 -0.014453 0.458399 16 O 0.123582 0.019884 -0.000205 -0.001926 -0.000249 -0.009826 17 O 0.016106 0.005468 0.002536 0.000077 -0.000859 0.004576 18 O -0.212507 -0.077704 0.067671 -0.005563 0.016343 -0.003717 19 O -0.056066 0.050974 -0.022167 0.000922 -0.009809 -0.002122 20 H -0.000048 0.004326 0.012386 0.000363 0.000100 0.001338 13 14 15 16 17 18 1 H -0.000072 0.000031 0.000262 -0.002970 0.000077 0.000691 2 C 0.000793 0.000327 -0.003407 0.072081 -0.000309 -0.001570 3 H -0.000071 0.008310 -0.002091 0.006312 -0.001757 0.007302 4 H -0.000079 -0.003309 -0.000121 0.024195 -0.006616 -0.003522 5 C -0.010486 -0.022328 0.001928 -0.081941 -0.086998 0.041679 6 H 0.001035 0.006338 -0.000081 -0.184295 -0.027107 0.046704 7 C -0.003554 -0.009346 -0.004666 0.123582 0.016106 -0.212507 8 H 0.002444 0.000686 0.000288 0.019884 0.005468 -0.077704 9 C 0.023877 0.023241 -0.041809 -0.000205 0.002536 0.067671 10 H 0.004003 -0.008117 -0.007167 -0.001926 0.000077 -0.005563 11 H -0.006078 0.004559 -0.014453 -0.000249 -0.000859 0.016343 12 C 0.401762 0.320681 0.458399 -0.009826 0.004576 -0.003717 13 H 0.351608 0.007738 -0.011065 0.002820 0.002987 -0.007710 14 H 0.007738 0.376524 -0.011334 -0.011090 0.003541 -0.002374 15 H -0.011065 -0.011334 0.425258 0.001918 0.000459 0.003608 16 O 0.002820 -0.011090 0.001918 8.600017 -0.306412 -0.000544 17 O 0.002987 0.003541 0.000459 -0.306412 8.806538 -0.016644 18 O -0.007710 -0.002374 0.003608 -0.000544 -0.016644 8.816493 19 O 0.001257 -0.000909 -0.000601 0.006811 -0.000712 -0.218277 20 H 0.000013 -0.000016 0.000037 -0.009242 -0.001334 0.019679 19 20 1 H -0.000617 -0.000375 2 C -0.002461 -0.000296 3 H -0.001091 -0.000809 4 H 0.002219 0.000853 5 C 0.002081 0.018623 6 H -0.065874 -0.009304 7 C -0.056066 -0.000048 8 H 0.050974 0.004326 9 C -0.022167 0.012386 10 H 0.000922 0.000363 11 H -0.009809 0.000100 12 C -0.002122 0.001338 13 H 0.001257 0.000013 14 H -0.000909 -0.000016 15 H -0.000601 0.000037 16 O 0.006811 -0.009242 17 O -0.000712 -0.001334 18 O -0.218277 0.019679 19 O 8.608055 0.162694 20 H 0.162694 0.535300 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000171 -0.007266 0.006723 -0.009453 0.011527 0.003413 2 C -0.007266 0.070397 -0.023275 0.050199 -0.069631 -0.061233 3 H 0.006723 -0.023275 0.004243 -0.015429 0.025458 0.006365 4 H -0.009453 0.050199 -0.015429 0.059522 -0.073514 -0.033058 5 C 0.011527 -0.069631 0.025458 -0.073514 0.052138 0.037052 6 H 0.003413 -0.061233 0.006365 -0.033058 0.037052 0.116975 7 C -0.001911 0.009580 0.000880 0.000407 0.019413 -0.013515 8 H -0.001782 0.012744 -0.002071 0.004732 -0.009812 -0.019031 9 C -0.001360 0.003297 0.001472 0.001118 0.000371 0.000003 10 H 0.000156 0.001348 -0.001494 0.000825 -0.003112 -0.000652 11 H -0.000054 0.000221 0.000263 -0.000089 0.002552 0.001021 12 C -0.000017 0.001013 -0.000900 0.000840 -0.005133 -0.001099 13 H -0.000045 -0.000013 0.000018 -0.000096 0.001825 0.000011 14 H 0.000189 -0.001995 0.000601 -0.000678 0.003083 0.000787 15 H -0.000018 0.000280 -0.000022 0.000168 -0.001509 -0.000291 16 O 0.000036 0.023005 -0.004405 0.022851 -0.016262 -0.032206 17 O -0.000099 -0.006616 0.000250 -0.003662 -0.003517 0.016295 18 O 0.000233 -0.001499 0.000088 -0.000456 -0.000638 0.002513 19 O -0.000062 0.000260 0.000025 0.000048 0.001642 -0.000234 20 H -0.000097 0.001018 0.000033 0.000258 -0.000192 -0.004512 7 8 9 10 11 12 1 H -0.001911 -0.001782 -0.001360 0.000156 -0.000054 -0.000017 2 C 0.009580 0.012744 0.003297 0.001348 0.000221 0.001013 3 H 0.000880 -0.002071 0.001472 -0.001494 0.000263 -0.000900 4 H 0.000407 0.004732 0.001118 0.000825 -0.000089 0.000840 5 C 0.019413 -0.009812 0.000371 -0.003112 0.002552 -0.005133 6 H -0.013515 -0.019031 0.000003 -0.000652 0.001021 -0.001099 7 C 0.009003 -0.001103 -0.001319 -0.001260 0.000438 0.001834 8 H -0.001103 0.023395 -0.002757 0.001572 -0.004116 0.000894 9 C -0.001319 -0.002757 0.003047 0.001187 -0.003782 -0.002883 10 H -0.001260 0.001572 0.001187 -0.001087 0.001110 0.000688 11 H 0.000438 -0.004116 -0.003782 0.001110 0.003139 -0.000263 12 C 0.001834 0.000894 -0.002883 0.000688 -0.000263 0.004186 13 H 0.000109 0.000032 -0.000571 0.000136 -0.000039 0.000376 14 H -0.000389 -0.000737 0.000548 0.000491 0.000444 -0.001454 15 H 0.000078 0.000503 -0.000055 0.000042 -0.000946 0.001303 16 O -0.011431 -0.004975 0.001206 -0.000188 0.001480 -0.000942 17 O 0.001755 0.003250 0.000813 0.000245 -0.000869 0.001016 18 O -0.003468 -0.001477 0.001388 -0.000122 -0.000311 0.000041 19 O -0.001109 -0.000075 -0.000662 0.000050 0.000007 0.000145 20 H 0.001414 0.001303 0.000220 0.000035 -0.000121 -0.000080 13 14 15 16 17 18 1 H -0.000045 0.000189 -0.000018 0.000036 -0.000099 0.000233 2 C -0.000013 -0.001995 0.000280 0.023005 -0.006616 -0.001499 3 H 0.000018 0.000601 -0.000022 -0.004405 0.000250 0.000088 4 H -0.000096 -0.000678 0.000168 0.022851 -0.003662 -0.000456 5 C 0.001825 0.003083 -0.001509 -0.016262 -0.003517 -0.000638 6 H 0.000011 0.000787 -0.000291 -0.032206 0.016295 0.002513 7 C 0.000109 -0.000389 0.000078 -0.011431 0.001755 -0.003468 8 H 0.000032 -0.000737 0.000503 -0.004975 0.003250 -0.001477 9 C -0.000571 0.000548 -0.000055 0.001206 0.000813 0.001388 10 H 0.000136 0.000491 0.000042 -0.000188 0.000245 -0.000122 11 H -0.000039 0.000444 -0.000946 0.001480 -0.000869 -0.000311 12 C 0.000376 -0.001454 0.001303 -0.000942 0.001016 0.000041 13 H 0.000900 0.000184 -0.001003 -0.002922 0.001496 -0.000012 14 H 0.000184 -0.000125 -0.001273 0.003609 -0.001102 0.000375 15 H -0.001003 -0.001273 0.003081 -0.000565 0.000410 -0.000125 16 O -0.002922 0.003609 -0.000565 0.477629 -0.161644 0.004904 17 O 0.001496 -0.001102 0.000410 -0.161644 0.843118 -0.003464 18 O -0.000012 0.000375 -0.000125 0.004904 -0.003464 0.009309 19 O -0.000105 0.000007 0.000022 -0.000098 -0.000863 0.000875 20 H 0.000022 -0.000072 0.000017 -0.001654 0.001271 -0.000583 19 20 1 H -0.000062 -0.000097 2 C 0.000260 0.001018 3 H 0.000025 0.000033 4 H 0.000048 0.000258 5 C 0.001642 -0.000192 6 H -0.000234 -0.004512 7 C -0.001109 0.001414 8 H -0.000075 0.001303 9 C -0.000662 0.000220 10 H 0.000050 0.000035 11 H 0.000007 -0.000121 12 C 0.000145 -0.000080 13 H -0.000105 0.000022 14 H 0.000007 -0.000072 15 H 0.000022 0.000017 16 O -0.000098 -0.001654 17 O -0.000863 0.001271 18 O 0.000875 -0.000583 19 O -0.001047 -0.000683 20 H -0.000683 0.001666 Mulliken charges and spin densities: 1 2 1 H 0.305932 0.000285 2 C -1.192075 0.001836 3 H 0.335822 -0.001177 4 H 0.113079 0.004534 5 C 0.597709 -0.028261 6 H 0.491144 0.018604 7 C 0.497268 0.009405 8 H 0.251434 0.000492 9 C -0.364810 0.001280 10 H 0.179734 -0.000031 11 H 0.248739 0.000086 12 C -0.923068 -0.000438 13 H 0.238779 0.000301 14 H 0.316848 0.002496 15 H 0.204637 0.000097 16 O -0.248921 0.297429 17 O -0.393619 0.688083 18 O -0.470037 0.007571 19 O -0.454307 -0.001856 20 H 0.265711 -0.000738 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.437242 0.005478 5 C 1.088853 -0.009656 7 C 0.748702 0.009897 9 C 0.063664 0.001335 12 C -0.162804 0.002456 16 O -0.248921 0.297429 17 O -0.393619 0.688083 18 O -0.470037 0.007571 19 O -0.188595 -0.002593 APT charges: 1 1 H 0.016220 2 C 0.015895 3 H 0.014995 4 H 0.003932 5 C 0.309750 6 H -0.012178 7 C 0.398802 8 H -0.052782 9 C 0.073951 10 H -0.023047 11 H -0.016405 12 C 0.032435 13 H 0.011166 14 H -0.002453 15 H -0.017734 16 O -0.281841 17 O -0.121452 18 O -0.330102 19 O -0.308149 20 H 0.288997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.051042 5 C 0.297571 7 C 0.346020 9 C 0.034499 12 C 0.023415 16 O -0.281841 17 O -0.121452 18 O -0.330102 19 O -0.019152 Electronic spatial extent (au): = 1200.0612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3759 Y= 1.7611 Z= -1.9582 Tot= 3.5470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9968 YY= -56.2614 ZZ= -55.9932 XY= -2.6881 XZ= -0.7974 YZ= -3.7910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4204 YY= -0.8443 ZZ= -0.5761 XY= -2.6881 XZ= -0.7974 YZ= -3.7910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7362 YYY= 8.5135 ZZZ= -1.9333 XYY= 2.8374 XXY= 3.3941 XXZ= 4.1195 XZZ= -0.3709 YZZ= -2.0599 YYZ= -1.3657 XYZ= 4.3847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.3592 YYYY= -532.4576 ZZZZ= -335.5588 XXXY= -4.8048 XXXZ= -11.2518 YYYX= -6.5048 YYYZ= 4.7092 ZZZX= -4.6573 ZZZY= 4.6587 XXYY= -204.3997 XXZZ= -170.2354 YYZZ= -147.2554 XXYZ= -7.3672 YYXZ= -2.7353 ZZXY= 3.9716 N-N= 5.212753412686D+02 E-N=-2.209280851661D+03 KE= 4.950164344479D+02 Exact polarizability: 90.590 0.134 77.639 -3.250 -1.340 78.160 Approx polarizability: 96.320 1.158 81.474 -3.936 -0.292 85.581 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.43522 -0.15530 -0.14517 2 C(13) 0.00159 1.79130 0.63918 0.59751 3 H(1) -0.00015 -0.66179 -0.23614 -0.22075 4 H(1) -0.00014 -0.63410 -0.22626 -0.21151 5 C(13) -0.01036 -11.65151 -4.15755 -3.88653 6 H(1) 0.00264 11.81701 4.21660 3.94173 7 C(13) 0.00871 9.78681 3.49218 3.26453 8 H(1) 0.00136 6.09369 2.17438 2.03264 9 C(13) -0.00053 -0.59149 -0.21106 -0.19730 10 H(1) 0.00004 0.17011 0.06070 0.05674 11 H(1) 0.00023 1.04649 0.37341 0.34907 12 C(13) 0.00016 0.17562 0.06266 0.05858 13 H(1) -0.00002 -0.09928 -0.03543 -0.03312 14 H(1) 0.00033 1.49251 0.53256 0.49785 15 H(1) 0.00017 0.77383 0.27612 0.25812 16 O(17) 0.04185 -25.36745 -9.05174 -8.46167 17 O(17) 0.04149 -25.15071 -8.97440 -8.38937 18 O(17) 0.00081 -0.48988 -0.17480 -0.16341 19 O(17) 0.00001 -0.00342 -0.00122 -0.00114 20 H(1) 0.00022 0.96746 0.34521 0.32271 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000465 -0.002263 0.002728 2 Atom 0.002855 -0.005644 0.002789 3 Atom 0.004946 -0.003592 -0.001354 4 Atom -0.001662 0.000325 0.001337 5 Atom -0.008918 -0.004237 0.013155 6 Atom -0.009083 -0.010211 0.019294 7 Atom -0.014110 0.020165 -0.006055 8 Atom -0.002960 -0.001578 0.004539 9 Atom 0.001121 0.000368 -0.001489 10 Atom 0.001897 -0.001225 -0.000673 11 Atom 0.000139 0.000854 -0.000993 12 Atom 0.002312 0.001813 -0.004126 13 Atom 0.001010 0.002522 -0.003532 14 Atom 0.008156 -0.003115 -0.005041 15 Atom 0.001872 -0.000262 -0.001610 16 Atom -0.590771 1.259202 -0.668430 17 Atom -1.016150 2.268439 -1.252289 18 Atom -0.021956 0.017964 0.003992 19 Atom -0.003380 -0.001957 0.005337 20 Atom -0.002583 0.001493 0.001090 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000641 -0.003148 -0.000898 2 Atom 0.003202 -0.009146 -0.003255 3 Atom 0.002281 -0.005240 -0.001418 4 Atom 0.003619 -0.004163 -0.005223 5 Atom 0.000936 -0.009954 0.005340 6 Atom 0.000991 0.000517 -0.000726 7 Atom -0.008464 -0.006471 0.018983 8 Atom -0.001290 -0.001569 0.002886 9 Atom -0.003633 -0.002474 0.002088 10 Atom -0.001775 -0.002248 0.001184 11 Atom -0.002167 -0.001096 0.001340 12 Atom -0.005238 0.000276 0.000836 13 Atom -0.005338 0.001451 -0.002044 14 Atom -0.004560 0.002458 -0.000857 15 Atom -0.002135 0.000408 -0.000207 16 Atom -0.786650 0.186681 -0.512886 17 Atom -1.337103 0.337698 -0.888400 18 Atom -0.006958 -0.004904 0.035842 19 Atom 0.003802 0.002969 0.000592 20 Atom 0.010110 0.010196 0.011997 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.331 -0.475 -0.444 -0.5907 0.7756 -0.2227 1 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 0.6183 0.6124 0.4927 Bcc 0.0048 2.578 0.920 0.860 -0.5185 -0.1533 0.8412 Baa -0.0068 -0.907 -0.324 -0.303 -0.0950 0.9665 0.2384 2 C(13) Bbb -0.0063 -0.848 -0.303 -0.283 0.7196 -0.0988 0.6873 Bcc 0.0131 1.755 0.626 0.586 0.6878 0.2369 -0.6861 Baa -0.0044 -2.337 -0.834 -0.779 0.3376 0.4800 0.8097 3 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 -0.4069 0.8501 -0.3344 Bcc 0.0085 4.538 1.619 1.514 0.8488 0.2165 -0.4823 Baa -0.0046 -2.450 -0.874 -0.817 0.7621 0.1157 0.6370 4 H(1) Bbb -0.0044 -2.323 -0.829 -0.775 -0.4543 0.7966 0.3988 Bcc 0.0089 4.773 1.703 1.592 -0.4613 -0.5933 0.6597 Baa -0.0136 -1.830 -0.653 -0.611 0.8712 -0.3052 0.3845 5 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.3603 0.9295 -0.0788 Bcc 0.0180 2.411 0.860 0.804 -0.3333 0.2072 0.9198 Baa -0.0108 -5.769 -2.059 -1.924 -0.5035 0.8635 0.0295 6 H(1) Bbb -0.0085 -4.539 -1.620 -1.514 0.8638 0.5038 -0.0029 Bcc 0.0193 10.308 3.678 3.438 0.0174 -0.0240 0.9996 Baa -0.0180 -2.418 -0.863 -0.806 0.7342 -0.1647 0.6586 7 C(13) Bbb -0.0145 -1.943 -0.693 -0.648 0.6422 0.4830 -0.5952 Bcc 0.0325 4.360 1.556 1.454 -0.2201 0.8600 0.4604 Baa -0.0037 -1.994 -0.711 -0.665 0.8401 0.5416 -0.0296 8 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 -0.5002 0.7525 -0.4284 Bcc 0.0061 3.255 1.161 1.086 -0.2097 0.3747 0.9031 Baa -0.0030 -0.404 -0.144 -0.135 0.6751 0.3130 0.6680 9 C(13) Bbb -0.0028 -0.378 -0.135 -0.126 0.2801 0.7290 -0.6246 Bcc 0.0058 0.782 0.279 0.261 0.6825 -0.6088 -0.4045 Baa -0.0022 -1.155 -0.412 -0.385 -0.0108 0.7752 -0.6316 10 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.6025 0.5092 0.6146 Bcc 0.0041 2.166 0.773 0.723 0.7981 -0.3739 -0.4725 Baa -0.0017 -0.918 -0.328 -0.306 0.4884 0.6895 -0.5348 11 H(1) Bbb -0.0017 -0.884 -0.316 -0.295 0.6338 0.1409 0.7605 Bcc 0.0034 1.802 0.643 0.601 -0.5998 0.7104 0.3682 Baa -0.0046 -0.616 -0.220 -0.205 -0.3195 -0.3751 0.8702 12 C(13) Bbb -0.0027 -0.367 -0.131 -0.122 0.6141 0.6173 0.4916 Bcc 0.0073 0.982 0.350 0.328 0.7216 -0.6915 -0.0331 Baa -0.0042 -2.234 -0.797 -0.745 0.1660 0.4059 0.8987 13 H(1) Bbb -0.0035 -1.880 -0.671 -0.627 0.7532 0.5361 -0.3812 Bcc 0.0077 4.114 1.468 1.372 -0.6365 0.7402 -0.2167 Baa -0.0055 -2.927 -1.044 -0.976 -0.1639 0.0410 0.9856 14 H(1) Bbb -0.0047 -2.523 -0.900 -0.842 0.3309 0.9435 0.0157 Bcc 0.0102 5.450 1.945 1.818 0.9293 -0.3287 0.1682 Baa -0.0017 -0.891 -0.318 -0.297 -0.2829 -0.2949 0.9127 15 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.4496 0.7998 0.3978 Bcc 0.0032 1.726 0.616 0.576 0.8473 -0.5229 0.0937 Baa -0.8801 63.682 22.723 21.242 0.9368 0.3493 0.0202 16 O(17) Bbb -0.7955 57.561 20.539 19.200 -0.0977 0.2056 0.9737 Bcc 1.6756 -121.242 -43.262 -40.442 -0.3360 0.9142 -0.2268 Baa -1.5028 108.738 38.800 36.271 0.8592 0.1930 -0.4738 17 O(17) Bbb -1.4556 105.326 37.583 35.133 0.3928 0.3445 0.8527 Bcc 2.9584 -214.064 -76.383 -71.404 -0.3278 0.9187 -0.2201 Baa -0.0257 1.859 0.663 0.620 -0.2268 -0.6394 0.7347 18 O(17) Bbb -0.0228 1.652 0.589 0.551 0.9666 -0.0551 0.2504 Bcc 0.0485 -3.511 -1.253 -1.171 -0.1196 0.7669 0.6305 Baa -0.0069 0.496 0.177 0.165 0.7887 -0.5927 -0.1633 19 O(17) Bbb 0.0002 -0.016 -0.006 -0.005 0.5035 0.7751 -0.3818 Bcc 0.0066 -0.480 -0.171 -0.160 0.3529 0.2189 0.9097 Baa -0.0111 -5.928 -2.115 -1.977 0.8038 -0.0842 -0.5889 20 H(1) Bbb -0.0106 -5.681 -2.027 -1.895 -0.3094 0.7862 -0.5349 Bcc 0.0218 11.609 4.143 3.872 0.5080 0.6121 0.6059 --------------------------------------------------------------------------------- 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 --- -10.4572 -1.4798 -0.0008 -0.0002 0.0007 14.3241 Low frequencies --- 85.1618 103.8136 147.1293 Diagonal vibrational polarizability: 18.6985622 15.2188443 6.2448049 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 -- 85.1465 103.7969 147.0557 Red. masses -- 5.1215 2.4633 5.5990 Frc consts -- 0.0219 0.0156 0.0713 IR Inten -- 1.4346 0.3645 4.0681 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.00 0.21 0.01 -0.01 0.02 -0.42 0.13 -0.15 2 6 0.13 -0.04 0.19 0.06 -0.06 0.05 -0.17 0.02 -0.07 3 1 0.06 -0.11 0.28 0.07 -0.15 0.00 -0.02 0.01 -0.30 4 1 0.17 -0.02 0.21 0.13 -0.04 0.12 -0.21 0.00 0.11 5 6 0.03 -0.01 0.04 0.02 -0.02 0.02 -0.03 -0.06 0.09 6 1 0.09 0.06 -0.04 0.03 0.02 0.01 -0.11 -0.10 0.24 7 6 -0.02 -0.02 0.01 -0.03 -0.03 0.00 0.02 -0.03 0.03 8 1 -0.12 -0.03 0.02 0.00 -0.01 -0.01 0.06 0.02 0.02 9 6 0.02 -0.04 -0.13 -0.05 -0.05 0.03 0.01 -0.04 0.04 10 1 -0.04 -0.07 -0.23 -0.04 -0.26 -0.13 0.01 -0.09 0.00 11 1 -0.03 -0.05 -0.10 -0.17 -0.12 0.26 -0.03 -0.06 0.08 12 6 0.20 0.00 -0.17 0.08 0.26 -0.02 0.07 0.01 0.02 13 1 0.30 -0.04 -0.07 0.03 0.55 0.15 0.03 0.15 0.08 14 1 0.16 0.01 -0.19 0.29 0.32 -0.28 0.22 0.02 -0.05 15 1 0.26 0.07 -0.28 0.01 0.14 0.03 0.01 -0.11 0.02 16 8 -0.11 -0.07 0.03 0.01 -0.05 0.02 0.13 -0.13 0.13 17 8 -0.25 0.19 -0.17 0.02 -0.10 0.02 -0.02 0.37 0.08 18 8 0.01 0.02 0.11 -0.07 -0.01 -0.04 -0.02 -0.06 -0.07 19 8 0.00 -0.05 0.09 -0.05 0.06 -0.06 0.03 -0.09 -0.23 20 1 0.01 0.06 -0.01 -0.03 0.05 -0.05 -0.16 -0.22 -0.20 4 5 6 A A A Frequencies -- 180.9612 201.9295 213.6944 Red. masses -- 4.5478 3.2301 1.5877 Frc consts -- 0.0877 0.0776 0.0427 IR Inten -- 7.0245 1.3671 1.2975 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.17 0.02 -0.23 0.05 -0.11 0.33 -0.37 0.14 2 6 0.07 -0.02 -0.02 -0.12 0.02 -0.08 0.03 -0.09 0.02 3 1 0.02 0.00 0.06 -0.04 0.07 -0.19 -0.12 0.11 0.29 4 1 0.11 0.00 -0.17 -0.18 -0.01 -0.03 -0.03 -0.09 -0.36 5 6 0.00 0.08 0.03 -0.01 -0.05 0.00 -0.02 -0.03 0.02 6 1 0.01 0.10 0.01 -0.03 -0.15 -0.02 -0.02 -0.01 0.01 7 6 -0.08 0.04 0.11 0.05 -0.04 0.07 -0.02 -0.02 -0.01 8 1 -0.16 -0.02 0.12 0.10 -0.07 0.07 0.02 0.03 -0.02 9 6 -0.06 0.01 0.00 0.05 -0.06 0.08 0.01 0.05 0.00 10 1 -0.11 0.01 -0.06 0.01 -0.06 0.03 -0.03 0.12 0.01 11 1 -0.10 0.01 -0.04 0.04 -0.06 0.06 0.10 0.06 -0.02 12 6 0.11 -0.05 -0.04 0.21 -0.08 0.04 0.01 0.05 -0.01 13 1 0.29 -0.24 0.04 0.44 -0.36 0.12 0.19 -0.26 -0.01 14 1 -0.04 -0.06 0.04 -0.06 -0.08 0.11 -0.34 0.05 0.07 15 1 0.24 0.11 -0.21 0.39 0.19 -0.14 0.18 0.37 -0.08 16 8 0.00 0.16 0.00 -0.06 -0.02 -0.01 0.00 0.03 0.01 17 8 0.08 -0.09 0.04 -0.06 -0.07 -0.03 0.01 0.06 0.07 18 8 -0.10 0.12 0.18 -0.05 0.03 0.02 -0.01 -0.08 -0.09 19 8 0.00 -0.20 -0.25 0.01 0.24 -0.05 -0.02 0.03 -0.01 20 1 -0.33 -0.21 -0.41 0.06 0.23 -0.02 0.02 -0.03 0.06 7 8 9 A A A Frequencies -- 237.0099 251.1206 313.5019 Red. masses -- 1.2027 3.2658 2.4297 Frc consts -- 0.0398 0.1213 0.1407 IR Inten -- 0.6068 1.5210 0.1765 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.27 0.10 -0.33 0.24 -0.12 0.25 0.28 0.16 2 6 -0.03 0.00 -0.01 0.03 -0.04 0.02 -0.05 0.20 0.10 3 1 -0.15 0.24 0.22 0.18 -0.39 -0.29 -0.17 0.40 0.32 4 1 -0.14 -0.02 -0.37 0.24 0.00 0.44 -0.31 0.13 0.06 5 6 -0.02 0.00 0.01 -0.02 0.02 0.04 0.03 0.00 -0.06 6 1 -0.03 -0.04 -0.01 0.02 0.00 -0.05 0.02 -0.05 -0.07 7 6 0.01 0.01 0.02 0.02 0.01 0.03 0.02 -0.03 -0.03 8 1 0.03 0.03 0.02 0.08 0.13 0.00 0.07 -0.04 -0.03 9 6 0.01 -0.02 0.00 0.00 -0.07 0.01 -0.05 -0.14 0.05 10 1 0.02 -0.04 -0.01 0.03 -0.18 -0.03 0.01 -0.30 -0.02 11 1 -0.04 -0.02 -0.01 -0.12 -0.09 0.05 -0.18 -0.19 0.17 12 6 0.06 -0.05 -0.01 0.06 -0.05 -0.01 0.04 -0.01 0.03 13 1 -0.14 0.31 0.02 0.08 -0.02 0.04 0.16 -0.09 0.12 14 1 0.48 -0.06 -0.08 0.08 -0.04 -0.04 -0.10 0.02 -0.05 15 1 -0.14 -0.42 0.03 0.06 -0.05 -0.03 0.13 0.16 -0.03 16 8 -0.04 0.05 0.00 -0.11 0.27 -0.02 0.04 0.03 -0.08 17 8 -0.02 0.00 0.02 -0.02 0.03 0.07 0.07 0.03 -0.03 18 8 0.01 -0.01 -0.02 0.04 -0.14 -0.14 -0.02 -0.02 -0.04 19 8 0.02 0.02 -0.01 0.00 -0.03 0.02 -0.07 -0.07 0.04 20 1 0.02 0.00 0.02 0.09 -0.10 0.12 -0.04 -0.07 0.05 10 11 12 A A A Frequencies -- 333.8637 354.1128 422.0301 Red. masses -- 3.8068 2.7417 3.4352 Frc consts -- 0.2500 0.2026 0.3605 IR Inten -- 6.6584 4.4186 6.2721 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 -0.06 -0.09 -0.29 -0.10 -0.08 0.13 0.00 2 6 0.07 -0.01 -0.04 0.02 0.04 -0.14 -0.02 0.07 0.02 3 1 0.08 -0.11 -0.08 0.10 0.24 -0.22 0.06 0.30 -0.06 4 1 0.17 0.02 0.01 -0.01 0.05 -0.46 -0.26 0.00 0.04 5 6 -0.01 0.07 -0.02 0.08 0.09 0.13 0.13 -0.06 0.12 6 1 -0.02 0.16 0.03 0.05 0.09 0.19 0.13 -0.07 0.12 7 6 -0.06 0.09 0.00 0.02 0.09 0.01 -0.02 -0.13 0.11 8 1 0.11 0.10 -0.01 0.01 0.22 0.00 -0.11 -0.05 0.11 9 6 -0.03 0.19 0.12 -0.05 -0.11 0.00 0.08 0.05 -0.07 10 1 -0.08 0.30 0.16 0.04 -0.31 -0.05 -0.11 0.39 0.00 11 1 0.08 0.23 -0.01 -0.28 -0.15 0.12 0.41 0.11 -0.22 12 6 0.18 -0.05 0.13 -0.04 0.01 -0.02 -0.04 0.03 -0.05 13 1 0.21 -0.03 0.19 0.05 -0.09 0.03 -0.16 0.12 -0.14 14 1 0.43 -0.12 0.29 -0.22 0.04 -0.08 0.00 0.04 -0.08 15 1 0.14 -0.27 -0.14 0.05 0.20 -0.01 -0.11 -0.03 0.10 16 8 0.07 -0.08 0.00 0.02 0.00 0.16 0.07 0.12 0.06 17 8 0.01 -0.02 -0.11 -0.07 -0.06 -0.10 0.03 -0.03 -0.16 18 8 -0.07 -0.04 -0.14 0.05 0.02 -0.07 -0.11 -0.16 0.03 19 8 -0.18 -0.09 0.08 0.00 -0.05 0.06 -0.07 0.02 -0.02 20 1 -0.06 -0.05 0.09 0.07 0.02 0.02 0.08 0.23 -0.14 13 14 15 A A A Frequencies -- 516.4482 544.3376 579.9821 Red. masses -- 4.3592 1.1178 4.5114 Frc consts -- 0.6850 0.1951 0.8941 IR Inten -- 5.8469 119.8968 3.6774 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 -0.11 0.00 -0.01 0.00 0.14 0.22 -0.16 2 6 0.10 0.06 -0.09 0.00 0.00 0.00 0.20 0.22 -0.14 3 1 0.18 0.18 -0.20 -0.01 -0.01 0.00 0.26 0.33 -0.20 4 1 0.02 0.04 -0.13 0.00 0.00 -0.01 0.10 0.19 -0.17 5 6 0.15 -0.05 -0.03 0.00 0.00 -0.01 0.08 0.09 -0.11 6 1 0.17 -0.14 -0.14 0.01 0.04 -0.03 0.16 0.23 -0.19 7 6 0.14 -0.05 -0.07 0.00 -0.01 -0.03 -0.11 -0.09 0.04 8 1 0.18 -0.07 -0.06 0.01 -0.01 -0.03 -0.17 -0.20 0.06 9 6 0.22 -0.06 -0.03 0.01 0.00 0.00 -0.15 0.04 0.02 10 1 0.16 0.12 0.04 0.02 -0.02 0.01 -0.21 0.13 0.02 11 1 0.40 -0.03 -0.10 0.00 0.00 0.02 -0.03 0.05 -0.01 12 6 0.02 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 -0.12 0.07 -0.12 0.01 -0.01 0.01 0.08 0.00 0.11 14 1 -0.06 0.04 -0.08 0.01 0.00 0.02 0.10 -0.02 0.02 15 1 -0.03 0.03 0.26 0.01 0.00 0.00 0.01 -0.06 -0.19 16 8 -0.12 -0.01 0.03 -0.01 0.00 0.00 -0.08 -0.10 0.00 17 8 -0.09 0.01 0.18 0.00 0.01 0.05 -0.07 0.01 0.15 18 8 -0.09 0.14 -0.03 0.00 0.01 -0.01 -0.01 -0.20 0.06 19 8 -0.21 -0.07 0.01 -0.01 -0.05 0.02 0.11 0.05 -0.03 20 1 -0.31 -0.24 0.12 0.34 0.76 -0.54 0.09 -0.05 0.05 16 17 18 A A A Frequencies -- 702.2717 777.3957 797.0301 Red. masses -- 3.0004 2.1508 1.6922 Frc consts -- 0.8719 0.7658 0.6334 IR Inten -- 6.4702 0.5351 8.1744 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.05 0.02 -0.08 0.03 -0.02 -0.09 -0.07 0.01 2 6 0.01 0.06 -0.02 0.02 -0.03 0.01 0.00 -0.01 0.02 3 1 -0.10 -0.24 0.09 0.10 0.19 -0.08 0.04 0.02 -0.05 4 1 0.34 0.16 -0.07 -0.24 -0.11 0.03 0.02 0.00 -0.02 5 6 -0.16 0.18 -0.04 0.09 -0.10 0.04 0.00 0.02 0.04 6 1 -0.19 0.15 0.00 0.16 -0.17 -0.15 0.04 -0.07 -0.09 7 6 0.02 0.07 0.15 0.06 0.10 0.16 0.03 0.07 0.14 8 1 -0.01 0.04 0.16 0.14 0.17 0.15 0.12 0.18 0.11 9 6 0.20 -0.06 -0.04 -0.03 0.12 0.01 -0.05 -0.08 0.03 10 1 0.23 -0.25 -0.17 0.02 -0.27 -0.27 -0.15 0.36 0.28 11 1 -0.07 -0.10 0.05 -0.42 0.03 0.26 0.19 0.06 -0.43 12 6 0.02 -0.01 -0.02 -0.02 0.02 -0.08 -0.03 -0.03 -0.04 13 1 -0.20 0.00 -0.29 -0.11 -0.15 -0.32 0.07 0.20 0.26 14 1 -0.21 0.01 -0.04 -0.04 -0.07 0.24 -0.03 0.10 -0.48 15 1 -0.05 0.06 0.41 -0.09 -0.13 -0.11 0.06 0.18 0.01 16 8 0.02 -0.07 -0.04 -0.03 -0.05 -0.10 -0.01 -0.06 -0.10 17 8 0.02 0.00 -0.01 0.01 0.01 0.03 0.02 0.01 0.01 18 8 -0.05 -0.13 0.04 -0.01 -0.01 -0.01 0.01 0.02 -0.04 19 8 -0.05 0.01 -0.02 -0.03 -0.01 0.00 0.01 -0.01 0.01 20 1 0.01 0.07 -0.04 0.00 0.04 -0.03 0.03 0.04 -0.03 19 20 21 A A A Frequencies -- 871.4898 941.1244 984.6087 Red. masses -- 2.2507 1.9381 2.5089 Frc consts -- 1.0072 1.0114 1.4331 IR Inten -- 5.8081 7.7587 17.3426 Atom AN X Y Z X Y Z X Y Z 1 1 -0.49 -0.39 0.08 -0.15 -0.29 0.08 0.01 0.10 -0.03 2 6 -0.01 0.01 0.11 -0.03 0.06 0.04 0.00 -0.05 0.00 3 1 0.26 0.21 -0.28 0.00 -0.18 -0.06 0.01 0.11 0.01 4 1 -0.03 0.03 -0.25 0.35 0.19 -0.18 -0.22 -0.13 0.08 5 6 0.02 0.07 0.16 -0.03 0.06 0.04 0.03 -0.02 -0.02 6 1 0.16 0.24 -0.05 -0.06 -0.10 0.04 0.06 0.06 -0.04 7 6 -0.08 -0.04 -0.10 0.14 -0.08 -0.04 0.06 0.14 -0.09 8 1 -0.28 0.04 -0.10 0.25 -0.19 -0.02 -0.21 0.13 -0.06 9 6 0.04 -0.02 -0.05 -0.02 0.03 0.10 0.03 0.04 -0.06 10 1 0.06 -0.07 -0.07 0.08 -0.01 0.19 0.41 -0.15 0.26 11 1 0.07 -0.05 0.07 0.10 0.00 0.23 -0.25 0.05 -0.17 12 6 0.03 0.01 0.09 -0.09 0.02 -0.13 -0.05 -0.03 0.06 13 1 0.00 -0.03 0.01 0.10 -0.09 0.02 0.18 0.10 0.45 14 1 0.02 -0.01 0.17 0.15 -0.04 0.00 0.11 0.04 -0.22 15 1 0.01 -0.03 0.12 -0.04 -0.10 -0.55 0.09 0.13 -0.18 16 8 -0.03 -0.03 -0.16 0.00 0.00 -0.02 0.00 0.00 0.01 17 8 0.03 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.02 -0.03 0.04 0.09 -0.12 0.13 19 8 0.01 0.01 0.00 -0.06 0.01 -0.02 -0.14 0.04 -0.07 20 1 -0.01 -0.03 0.01 -0.02 0.01 0.01 -0.02 0.03 0.00 22 23 24 A A A Frequencies -- 1028.2156 1048.1712 1072.7801 Red. masses -- 1.7716 3.2845 1.9900 Frc consts -- 1.1035 2.1261 1.3493 IR Inten -- 6.5022 0.4201 8.0234 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.08 0.01 -0.10 -0.09 0.03 -0.21 -0.36 0.12 2 6 -0.02 -0.09 0.08 -0.01 0.01 0.03 -0.07 0.04 0.07 3 1 0.14 0.25 -0.13 0.03 -0.02 -0.04 -0.02 -0.25 -0.07 4 1 -0.39 -0.20 -0.04 0.04 0.03 -0.07 0.27 0.16 -0.19 5 6 0.01 0.08 -0.13 0.00 0.02 -0.04 0.09 -0.01 -0.09 6 1 0.16 0.51 -0.23 0.02 0.04 -0.06 0.06 -0.19 -0.13 7 6 -0.03 0.00 0.00 -0.03 -0.08 0.05 0.11 0.02 -0.03 8 1 0.20 -0.24 0.01 0.20 -0.21 0.05 0.20 -0.15 -0.01 9 6 0.04 0.01 0.10 -0.11 -0.02 0.00 -0.08 0.06 -0.08 10 1 0.08 -0.02 0.12 -0.50 0.17 -0.34 -0.11 -0.01 -0.18 11 1 -0.03 0.02 0.06 -0.02 0.01 -0.10 -0.34 0.11 -0.30 12 6 0.01 -0.03 -0.09 0.08 0.00 0.02 0.04 -0.03 0.08 13 1 -0.06 0.04 -0.12 -0.16 0.01 -0.27 -0.04 0.11 0.09 14 1 -0.08 0.01 -0.22 -0.17 0.00 0.09 -0.10 0.03 -0.09 15 1 0.00 0.04 0.05 -0.04 -0.03 0.40 0.05 0.11 0.29 16 8 0.01 0.01 0.06 0.01 0.01 0.02 0.00 0.01 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 -0.02 0.00 -0.01 0.28 0.02 0.03 -0.09 -0.04 0.02 19 8 0.02 -0.01 0.01 -0.20 0.03 -0.08 0.04 -0.01 0.02 20 1 0.00 -0.03 0.02 0.10 0.04 0.07 -0.03 -0.01 -0.01 25 26 27 A A A Frequencies -- 1107.7548 1165.2955 1173.2143 Red. masses -- 2.0704 2.4518 2.1849 Frc consts -- 1.4969 1.9616 1.7719 IR Inten -- 4.5024 4.1808 7.8769 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.11 0.04 0.21 0.00 0.01 0.05 0.26 -0.10 2 6 -0.09 -0.04 0.03 -0.12 -0.04 -0.06 0.05 -0.08 -0.03 3 1 -0.13 -0.16 0.07 -0.35 -0.33 0.25 0.03 0.25 0.06 4 1 -0.05 -0.04 0.02 0.07 0.00 0.21 -0.28 -0.19 0.14 5 6 0.10 0.10 -0.12 0.19 0.08 0.06 -0.09 0.10 0.07 6 1 0.16 0.04 -0.26 0.20 0.05 0.04 -0.06 0.19 0.07 7 6 0.01 0.03 0.10 -0.02 0.08 -0.11 0.18 0.02 -0.08 8 1 -0.24 0.13 0.10 -0.19 0.17 -0.10 0.50 0.02 -0.09 9 6 0.01 -0.11 -0.10 -0.05 -0.02 0.12 -0.09 -0.07 -0.05 10 1 -0.09 0.09 -0.06 -0.04 0.09 0.22 -0.30 0.15 -0.14 11 1 0.34 -0.12 0.02 0.18 0.01 0.10 0.08 -0.01 -0.22 12 6 -0.06 0.10 0.06 0.08 -0.01 -0.08 0.02 0.06 0.04 13 1 0.14 -0.18 0.10 -0.16 0.02 -0.36 -0.01 -0.08 -0.12 14 1 0.23 -0.04 0.44 -0.18 -0.01 -0.03 0.00 -0.01 0.28 15 1 -0.07 -0.17 -0.39 -0.02 -0.04 0.27 -0.06 -0.11 0.01 16 8 0.00 -0.01 0.03 0.00 -0.01 -0.05 0.01 0.00 -0.02 17 8 -0.01 0.00 0.01 -0.03 0.00 0.03 -0.01 0.00 0.00 18 8 0.01 0.00 -0.02 -0.01 -0.06 0.05 -0.06 -0.04 0.06 19 8 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 20 1 0.02 -0.01 0.02 -0.03 -0.01 -0.01 -0.09 0.00 -0.05 28 29 30 A A A Frequencies -- 1202.5973 1283.0598 1306.5225 Red. masses -- 2.1194 12.2822 1.2689 Frc consts -- 1.8059 11.9130 1.2762 IR Inten -- 5.4388 8.3449 1.2851 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.11 0.03 -0.21 -0.16 0.06 -0.08 0.07 -0.03 2 6 0.07 0.05 0.06 0.03 0.03 0.08 0.02 -0.03 0.01 3 1 0.24 0.11 -0.21 0.14 0.02 -0.10 0.03 0.09 0.02 4 1 0.04 0.05 -0.21 -0.03 0.02 -0.13 -0.10 -0.07 -0.01 5 6 -0.08 -0.12 -0.09 -0.07 -0.05 -0.06 -0.02 0.08 -0.01 6 1 -0.14 -0.36 -0.09 -0.10 -0.18 -0.05 -0.06 -0.41 -0.20 7 6 -0.01 0.15 -0.06 0.00 0.03 0.02 0.06 -0.02 -0.02 8 1 -0.20 0.32 -0.07 -0.14 -0.03 0.04 -0.29 0.24 -0.03 9 6 -0.04 -0.10 0.06 0.00 -0.02 0.01 -0.02 0.05 0.00 10 1 -0.02 0.14 0.28 0.07 0.01 0.13 -0.23 0.00 -0.31 11 1 0.25 -0.05 -0.04 -0.05 0.01 -0.12 0.30 -0.06 0.48 12 6 0.06 0.06 -0.04 0.01 0.03 -0.01 -0.01 -0.08 0.00 13 1 -0.08 -0.10 -0.33 -0.01 -0.02 -0.07 -0.03 0.13 0.13 14 1 -0.08 -0.01 0.21 -0.03 0.00 0.07 -0.04 -0.01 -0.23 15 1 -0.08 -0.15 0.08 -0.02 -0.04 -0.01 0.08 0.12 0.05 16 8 -0.02 0.01 0.06 0.58 0.16 -0.19 0.01 0.00 0.02 17 8 0.04 0.01 -0.03 -0.54 -0.15 0.18 0.00 0.00 0.00 18 8 -0.01 -0.04 0.04 0.00 0.00 -0.01 -0.01 0.00 0.00 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.03 -0.05 0.00 0.00 0.00 -0.03 0.01 -0.02 31 32 33 A A A Frequencies -- 1329.5717 1365.8698 1381.6077 Red. masses -- 1.2834 1.2573 1.3325 Frc consts -- 1.3367 1.3820 1.4986 IR Inten -- 1.4838 11.5298 2.6839 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.05 0.03 -0.10 -0.09 0.01 -0.18 -0.07 -0.02 2 6 -0.03 0.03 0.00 0.03 0.00 0.02 0.04 0.00 0.01 3 1 -0.01 -0.10 -0.05 0.03 -0.04 0.01 -0.03 -0.04 0.10 4 1 0.11 0.08 -0.06 -0.13 -0.05 0.00 -0.18 -0.08 0.03 5 6 0.01 -0.09 -0.01 0.06 -0.01 -0.05 0.05 0.08 -0.02 6 1 0.12 0.34 -0.03 -0.31 0.01 0.71 -0.19 -0.45 0.20 7 6 -0.07 0.04 -0.02 0.00 0.10 -0.01 -0.11 -0.01 0.01 8 1 0.54 0.45 -0.13 -0.11 -0.38 0.06 0.57 0.05 -0.05 9 6 0.05 -0.01 0.00 0.04 -0.02 0.03 -0.03 0.01 -0.07 10 1 -0.22 0.02 -0.33 -0.26 0.07 -0.28 0.30 -0.10 0.25 11 1 0.20 -0.06 0.21 0.09 -0.02 0.05 0.15 -0.04 0.13 12 6 -0.04 -0.03 0.01 -0.03 -0.01 0.01 0.01 0.00 -0.03 13 1 0.04 0.01 0.13 0.01 -0.01 0.05 0.07 0.06 0.10 14 1 0.08 -0.01 -0.08 0.06 0.00 -0.06 -0.01 -0.04 0.15 15 1 0.03 0.06 -0.05 0.02 0.03 -0.08 -0.02 0.02 0.17 16 8 0.01 0.01 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 -0.02 0.05 0.00 -0.02 -0.01 0.00 0.00 0.02 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 0.00 -0.04 0.01 0.02 -0.01 0.04 0.02 0.00 34 35 36 A A A Frequencies -- 1397.9860 1404.1397 1426.6823 Red. masses -- 1.5079 1.3633 1.3022 Frc consts -- 1.7363 1.5837 1.5617 IR Inten -- 7.5510 8.5007 11.7700 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 0.02 -0.07 0.05 -0.01 0.41 0.44 0.05 2 6 -0.01 0.01 0.02 0.01 -0.02 0.03 -0.10 -0.09 0.06 3 1 0.04 -0.03 -0.08 0.02 0.00 -0.01 0.25 0.31 -0.39 4 1 0.02 0.02 -0.07 -0.06 -0.03 -0.08 0.39 0.09 -0.27 5 6 0.00 -0.05 -0.06 0.04 0.06 -0.06 0.04 0.04 -0.01 6 1 -0.10 0.52 0.43 -0.18 -0.10 0.30 -0.07 -0.15 0.11 7 6 0.10 -0.05 0.06 0.00 -0.12 0.00 -0.03 0.02 0.00 8 1 -0.16 0.29 0.04 -0.06 0.67 -0.11 0.10 -0.10 0.01 9 6 -0.11 0.03 -0.08 0.04 0.01 0.07 0.00 0.00 -0.01 10 1 0.22 -0.05 0.28 -0.05 -0.02 -0.08 0.03 0.01 0.03 11 1 0.24 -0.05 0.31 -0.33 0.09 -0.35 0.02 -0.02 0.05 12 6 0.04 -0.02 0.00 0.00 0.02 0.03 0.00 0.00 0.00 13 1 -0.04 0.14 0.01 -0.08 -0.08 -0.16 0.01 -0.03 0.00 14 1 -0.16 -0.02 0.04 -0.01 0.06 -0.13 0.01 0.01 -0.02 15 1 0.01 -0.01 0.12 0.00 -0.07 -0.21 -0.01 -0.02 0.01 16 8 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 18 8 -0.01 0.02 -0.01 0.00 0.01 0.02 0.00 -0.01 0.00 19 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.10 -0.02 0.06 0.08 -0.01 0.04 0.02 0.01 0.00 37 38 39 A A A Frequencies -- 1433.3061 1447.5496 1486.0900 Red. masses -- 1.2627 1.1281 1.0621 Frc consts -- 1.5284 1.3927 1.3820 IR Inten -- 9.2316 62.0977 12.4722 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.07 0.01 0.00 -0.01 0.00 -0.33 0.17 -0.12 2 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.03 0.00 3 1 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.16 0.18 0.30 4 1 -0.03 -0.01 0.06 0.00 0.00 0.03 0.24 0.06 -0.11 5 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 6 1 0.01 -0.04 -0.03 0.03 -0.03 -0.07 0.01 0.04 0.03 7 6 -0.02 0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 8 1 0.16 -0.14 0.02 0.05 -0.04 -0.01 0.02 0.01 -0.01 9 6 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.03 -0.02 -0.04 10 1 0.11 -0.04 0.09 -0.04 0.03 -0.03 -0.12 0.48 0.23 11 1 0.15 -0.03 0.11 0.03 -0.02 0.04 -0.38 -0.14 0.34 12 6 0.04 0.00 0.13 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.34 -0.08 -0.43 -0.03 -0.04 -0.05 -0.04 -0.05 -0.08 14 1 -0.12 0.17 -0.46 0.03 0.02 -0.06 0.12 0.00 -0.03 15 1 0.12 -0.10 -0.50 0.02 0.01 -0.04 0.05 0.09 0.02 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 8 0.01 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.01 -0.01 -0.03 -0.05 0.00 0.00 0.00 20 1 -0.10 0.01 -0.06 0.87 -0.09 0.44 -0.03 0.00 -0.02 40 41 42 A A A Frequencies -- 1495.3721 1507.2604 1514.3420 Red. masses -- 1.0480 1.0412 1.0543 Frc consts -- 1.3808 1.3937 1.4245 IR Inten -- 5.3939 6.3669 6.0632 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.46 0.16 0.09 0.02 0.02 0.08 -0.09 0.03 2 6 -0.02 0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.00 3 1 0.17 0.14 -0.28 0.05 -0.14 -0.10 0.05 0.06 -0.07 4 1 -0.06 -0.04 0.50 -0.12 -0.03 -0.07 0.01 0.00 0.11 5 6 -0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 6 1 -0.06 -0.06 0.03 0.00 0.01 0.00 -0.01 -0.03 -0.01 7 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 8 1 0.01 0.07 -0.02 -0.01 0.02 0.00 0.02 0.00 -0.01 9 6 0.02 -0.01 -0.03 -0.03 -0.01 0.00 0.03 -0.02 0.00 10 1 -0.08 0.28 0.12 0.04 -0.04 0.06 -0.06 0.12 0.01 11 1 -0.23 -0.08 0.21 0.03 0.01 -0.05 -0.13 -0.03 0.00 12 6 -0.01 0.01 0.00 -0.04 -0.03 0.00 0.02 -0.04 -0.01 13 1 0.09 -0.15 -0.01 -0.24 -0.04 -0.29 -0.30 0.60 0.08 14 1 0.10 0.02 -0.09 0.58 -0.09 0.14 -0.30 -0.12 0.41 15 1 -0.04 -0.03 0.12 0.26 0.58 0.08 0.19 0.15 -0.36 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 8 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 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 43 44 45 A A A Frequencies -- 1517.7296 3014.6089 3062.6647 Red. masses -- 1.0565 1.0829 1.0363 Frc consts -- 1.4338 5.7983 5.7271 IR Inten -- 5.5795 23.2056 22.9455 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.19 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.06 2 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.08 0.57 0.21 0.01 0.00 0.01 0.05 -0.01 0.03 4 1 0.43 0.09 0.37 0.00 0.01 0.00 -0.02 0.05 0.00 5 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.02 0.06 -0.05 0.01 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.00 0.00 0.00 8 1 -0.01 0.04 0.00 0.07 0.14 0.97 0.00 0.00 0.01 9 6 -0.02 0.01 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 10 1 0.08 -0.26 -0.10 0.06 0.05 -0.05 -0.07 -0.05 0.05 11 1 0.21 0.07 -0.18 0.00 -0.08 -0.02 0.00 0.07 0.01 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 13 1 -0.05 0.00 -0.05 0.00 0.00 0.00 -0.36 -0.22 0.27 14 1 0.11 -0.02 0.04 0.00 0.00 0.00 0.03 0.55 0.15 15 1 0.05 0.12 0.02 0.00 0.00 0.00 0.55 -0.28 0.12 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 8 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 1 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 -- 3065.3290 3069.2586 3102.8945 Red. masses -- 1.0394 1.0583 1.1023 Frc consts -- 5.7543 5.8739 6.2527 IR Inten -- 3.9961 27.7523 9.1452 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.12 0.54 -0.05 0.05 0.23 0.01 -0.01 -0.02 2 6 0.04 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 3 1 -0.45 0.07 -0.29 -0.18 0.03 -0.12 -0.01 0.00 -0.01 4 1 0.15 -0.45 -0.03 0.07 -0.21 -0.02 -0.01 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.01 0.02 0.12 0.00 0.00 0.00 9 6 -0.02 0.01 0.02 0.04 -0.02 -0.04 -0.03 -0.08 0.01 10 1 0.20 0.14 -0.15 -0.46 -0.33 0.35 0.45 0.30 -0.35 11 1 0.01 -0.23 -0.06 -0.02 0.59 0.15 -0.04 0.68 0.19 12 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.02 0.00 13 1 -0.07 -0.04 0.05 0.06 0.04 -0.04 -0.12 -0.07 0.09 14 1 0.01 0.09 0.02 -0.01 -0.08 -0.02 -0.01 -0.20 -0.06 15 1 0.05 -0.03 0.01 0.03 -0.01 0.00 0.07 -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 8 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 1 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 -- 3112.7999 3133.3700 3143.9295 Red. masses -- 1.0870 1.1017 1.1014 Frc consts -- 6.2058 6.3731 6.4141 IR Inten -- 3.3918 30.2545 10.0181 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.09 0.00 0.00 0.02 -0.17 0.15 0.73 2 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.03 -0.08 3 1 -0.16 0.03 -0.11 0.02 0.00 0.01 0.46 -0.07 0.28 4 1 -0.03 0.11 0.01 0.00 0.00 0.00 -0.10 0.28 0.00 5 6 -0.07 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.85 -0.21 0.41 -0.01 0.00 -0.01 0.13 -0.03 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.01 -0.17 -0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 0.07 0.01 0.01 0.00 0.00 13 1 0.01 0.00 -0.01 0.15 0.11 -0.12 -0.04 -0.03 0.03 14 1 0.00 -0.01 0.00 -0.05 -0.59 -0.16 0.00 -0.02 -0.01 15 1 0.01 -0.01 0.00 0.64 -0.32 0.15 -0.03 0.01 -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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3146.1813 3152.0954 3724.3155 Red. masses -- 1.1028 1.1030 1.0672 Frc consts -- 6.4314 6.4571 8.7216 IR Inten -- 20.1813 14.2661 73.6433 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.06 -0.02 0.01 0.13 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.06 -0.07 0.01 0.00 0.00 0.00 3 1 -0.01 0.00 -0.01 -0.47 0.05 -0.31 0.00 0.00 0.00 4 1 -0.03 0.09 0.01 -0.23 0.74 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.18 0.04 -0.08 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.12 0.08 -0.10 -0.04 -0.02 0.03 0.00 0.00 0.00 11 1 -0.01 0.14 0.04 0.00 -0.03 -0.01 0.00 0.00 0.00 12 6 -0.06 -0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.57 0.34 -0.45 -0.05 -0.03 0.04 0.00 0.00 0.00 14 1 0.02 0.47 0.14 0.00 -0.04 -0.01 0.00 0.00 0.00 15 1 0.17 -0.11 0.05 -0.01 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 8 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 0.02 -0.04 -0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.63 0.69 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1066.461611190.345751504.31329 X 0.99744 -0.06805 0.02198 Y 0.07001 0.99190 -0.10594 Z -0.01459 0.10721 0.99413 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08122 0.07276 0.05758 Rotational constants (GHZ): 1.69227 1.51615 1.19971 Zero-point vibrational energy 438918.7 (Joules/Mol) 104.90409 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.51 149.34 211.58 260.36 290.53 (Kelvin) 307.46 341.00 361.31 451.06 480.35 509.49 607.21 743.05 783.18 834.46 1010.41 1118.50 1146.75 1253.88 1354.07 1416.63 1479.37 1508.08 1543.49 1593.81 1676.60 1687.99 1730.27 1846.03 1879.79 1912.95 1965.18 1987.82 2011.39 2020.24 2052.68 2062.21 2082.70 2138.15 2151.50 2168.61 2178.80 2183.67 4337.34 4406.49 4410.32 4415.97 4464.37 4478.62 4508.21 4523.41 4526.65 4535.16 5358.45 Zero-point correction= 0.167175 (Hartree/Particle) Thermal correction to Energy= 0.177530 Thermal correction to Enthalpy= 0.178474 Thermal correction to Gibbs Free Energy= 0.131455 Sum of electronic and zero-point Energies= -497.697028 Sum of electronic and thermal Energies= -497.686673 Sum of electronic and thermal Enthalpies= -497.685729 Sum of electronic and thermal Free Energies= -497.732747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.402 37.513 98.959 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.036 Vibrational 109.624 31.551 27.931 Vibration 1 0.601 1.959 3.769 Vibration 2 0.605 1.946 3.382 Vibration 3 0.617 1.906 2.710 Vibration 4 0.630 1.866 2.318 Vibration 5 0.639 1.837 2.115 Vibration 6 0.644 1.820 2.012 Vibration 7 0.656 1.784 1.825 Vibration 8 0.663 1.761 1.723 Vibration 9 0.701 1.648 1.344 Vibration 10 0.715 1.608 1.241 Vibration 11 0.730 1.567 1.148 Vibration 12 0.784 1.422 0.885 Vibration 13 0.871 1.214 0.618 Vibration 14 0.899 1.152 0.556 Vibration 15 0.937 1.075 0.485 Q Log10(Q) Ln(Q) Total Bot 0.342646D-60 -60.465154 -139.226162 Total V=0 0.269144D+17 16.429984 37.831437 Vib (Bot) 0.561330D-74 -74.250782 -170.968743 Vib (Bot) 1 0.241671D+01 0.383224 0.882406 Vib (Bot) 2 0.197573D+01 0.295727 0.680936 Vib (Bot) 3 0.138002D+01 0.139885 0.322098 Vib (Bot) 4 0.110954D+01 0.045144 0.103947 Vib (Bot) 5 0.986719D+00 -0.005807 -0.013370 Vib (Bot) 6 0.928054D+00 -0.032427 -0.074665 Vib (Bot) 7 0.828432D+00 -0.081743 -0.188221 Vib (Bot) 8 0.776790D+00 -0.109696 -0.252585 Vib (Bot) 9 0.601933D+00 -0.220452 -0.507609 Vib (Bot) 10 0.558313D+00 -0.253122 -0.582835 Vib (Bot) 11 0.519623D+00 -0.284312 -0.654652 Vib (Bot) 12 0.415413D+00 -0.381520 -0.878483 Vib (Bot) 13 0.313563D+00 -0.503675 -1.159756 Vib (Bot) 14 0.289865D+00 -0.537805 -1.238341 Vib (Bot) 15 0.262741D+00 -0.580473 -1.336588 Vib (V=0) 0.440917D+03 2.644356 6.088856 Vib (V=0) 1 0.296789D+01 0.472448 1.087851 Vib (V=0) 2 0.253801D+01 0.404494 0.931381 Vib (V=0) 3 0.196781D+01 0.293982 0.676919 Vib (V=0) 4 0.171700D+01 0.234770 0.540577 Vib (V=0) 5 0.160617D+01 0.205792 0.473853 Vib (V=0) 6 0.155417D+01 0.191500 0.440945 Vib (V=0) 7 0.146763D+01 0.166615 0.383646 Vib (V=0) 8 0.142380D+01 0.153448 0.353328 Vib (V=0) 9 0.128251D+01 0.108061 0.248820 Vib (V=0) 10 0.124948D+01 0.096728 0.222724 Vib (V=0) 11 0.122112D+01 0.086757 0.199765 Vib (V=0) 12 0.115005D+01 0.060717 0.139807 Vib (V=0) 13 0.109019D+01 0.037501 0.086350 Vib (V=0) 14 0.107795D+01 0.032597 0.075057 Vib (V=0) 15 0.106483D+01 0.027280 0.062815 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.494680D+06 5.694325 13.111667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001080 0.000002855 0.000003408 2 6 0.000013072 -0.000000006 -0.000008518 3 1 -0.000000877 0.000000815 -0.000000223 4 1 0.000002113 -0.000000232 -0.000000141 5 6 -0.000012704 -0.000004414 0.000030766 6 1 0.000005157 -0.000002308 -0.000003404 7 6 -0.000001436 -0.000013227 0.000008786 8 1 0.000001315 0.000011720 -0.000000807 9 6 0.000006552 0.000006427 -0.000006445 10 1 0.000004209 -0.000002709 0.000001703 11 1 -0.000002084 0.000001029 -0.000003568 12 6 -0.000002833 0.000003315 0.000003679 13 1 0.000001536 -0.000000731 -0.000000858 14 1 -0.000000771 0.000000234 0.000000055 15 1 -0.000002670 0.000001073 0.000000357 16 8 0.000010439 -0.000002660 -0.000022072 17 8 0.000002820 -0.000010903 -0.000005714 18 8 0.000018012 0.000011587 -0.000005374 19 8 -0.000032698 0.000003569 0.000019550 20 1 -0.000010234 -0.000005433 -0.000011181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032698 RMS 0.000009152 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054762 RMS 0.000010061 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 --- 0.00225 0.00240 0.00439 0.00767 0.00872 Eigenvalues --- 0.01860 0.03329 0.03738 0.03872 0.03978 Eigenvalues --- 0.04329 0.04420 0.04533 0.04595 0.04695 Eigenvalues --- 0.05670 0.06091 0.06910 0.07258 0.07691 Eigenvalues --- 0.10885 0.12330 0.12502 0.13176 0.14350 Eigenvalues --- 0.15142 0.16235 0.17700 0.18841 0.19609 Eigenvalues --- 0.20344 0.23118 0.23543 0.25219 0.28641 Eigenvalues --- 0.29094 0.29936 0.31605 0.32765 0.33502 Eigenvalues --- 0.33870 0.34177 0.34329 0.34369 0.34432 Eigenvalues --- 0.34546 0.34953 0.35049 0.35759 0.36895 Eigenvalues --- 0.43042 0.46368 0.50353 0.55234 Angle between quadratic step and forces= 71.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020253 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05898 R2 2.05782 0.00000 0.00000 -0.00001 -0.00001 2.05781 R3 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 R4 2.85756 0.00001 0.00000 0.00006 0.00006 2.85762 R5 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R6 2.90622 -0.00002 0.00000 -0.00002 -0.00002 2.90621 R7 2.74824 -0.00003 0.00000 -0.00015 -0.00015 2.74809 R8 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 R9 2.88230 0.00000 0.00000 0.00002 0.00002 2.88232 R10 2.67011 0.00001 0.00000 -0.00003 -0.00003 2.67008 R11 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R12 2.06113 0.00000 0.00000 0.00000 0.00000 2.06112 R13 2.88206 0.00000 0.00000 0.00002 0.00002 2.88208 R14 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R15 2.05818 0.00000 0.00000 0.00000 0.00000 2.05817 R16 2.05882 0.00000 0.00000 -0.00001 -0.00001 2.05881 R17 2.45775 0.00000 0.00000 0.00002 0.00002 2.45777 R18 2.68399 0.00004 0.00000 0.00006 0.00006 2.68405 R19 1.83120 -0.00001 0.00000 -0.00002 -0.00002 1.83119 A1 1.89059 0.00000 0.00000 0.00001 0.00001 1.89060 A2 1.89233 0.00000 0.00000 -0.00001 -0.00001 1.89232 A3 1.91278 0.00000 0.00000 0.00003 0.00003 1.91281 A4 1.89599 0.00000 0.00000 -0.00002 -0.00002 1.89597 A5 1.94070 0.00000 0.00000 -0.00001 -0.00001 1.94069 A6 1.93034 0.00000 0.00000 0.00001 0.00001 1.93034 A7 1.93429 0.00000 0.00000 -0.00001 -0.00001 1.93428 A8 1.98312 0.00000 0.00000 -0.00007 -0.00007 1.98305 A9 1.85797 0.00001 0.00000 0.00001 0.00001 1.85798 A10 1.89132 0.00000 0.00000 -0.00004 -0.00004 1.89128 A11 1.84467 0.00000 0.00000 0.00009 0.00009 1.84476 A12 1.94784 -0.00002 0.00000 0.00002 0.00002 1.94786 A13 1.83257 0.00000 0.00000 -0.00007 -0.00007 1.83250 A14 2.03667 -0.00002 0.00000 -0.00008 -0.00008 2.03659 A15 1.95827 0.00000 0.00000 0.00004 0.00004 1.95831 A16 1.89376 0.00001 0.00000 0.00003 0.00003 1.89379 A17 1.89745 0.00000 0.00000 0.00009 0.00009 1.89754 A18 1.84179 0.00001 0.00000 0.00000 0.00000 1.84179 A19 1.88309 0.00001 0.00000 0.00005 0.00005 1.88314 A20 1.85615 0.00000 0.00000 0.00000 0.00000 1.85615 A21 2.02633 -0.00002 0.00000 -0.00005 -0.00005 2.02627 A22 1.85300 0.00000 0.00000 -0.00001 -0.00001 1.85299 A23 1.92406 0.00000 0.00000 -0.00001 -0.00001 1.92405 A24 1.91248 0.00001 0.00000 0.00003 0.00003 1.91251 A25 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A26 1.95468 0.00000 0.00000 0.00000 0.00000 1.95468 A27 1.91790 0.00000 0.00000 0.00001 0.00001 1.91791 A28 1.87940 0.00000 0.00000 0.00000 0.00000 1.87940 A29 1.88786 0.00000 0.00000 -0.00001 -0.00001 1.88785 A30 1.88277 0.00000 0.00000 -0.00001 -0.00001 1.88276 A31 1.96961 -0.00002 0.00000 -0.00001 -0.00001 1.96960 A32 1.90863 0.00005 0.00000 0.00014 0.00014 1.90877 A33 1.75421 0.00003 0.00000 0.00004 0.00004 1.75426 D1 -1.21444 0.00000 0.00000 -0.00003 -0.00003 -1.21447 D2 0.92004 0.00000 0.00000 -0.00013 -0.00013 0.91991 D3 3.07103 -0.00001 0.00000 -0.00013 -0.00013 3.07089 D4 2.97904 0.00000 0.00000 -0.00005 -0.00005 2.97899 D5 -1.16967 0.00000 0.00000 -0.00015 -0.00015 -1.16982 D6 0.98132 -0.00001 0.00000 -0.00015 -0.00015 0.98117 D7 0.87093 0.00000 0.00000 -0.00002 -0.00002 0.87091 D8 3.00541 0.00000 0.00000 -0.00012 -0.00012 3.00529 D9 -1.12678 -0.00001 0.00000 -0.00013 -0.00013 -1.12691 D10 -1.22591 0.00000 0.00000 0.00008 0.00008 -1.22582 D11 0.87134 0.00000 0.00000 0.00003 0.00003 0.87136 D12 2.99931 0.00000 0.00000 -0.00001 -0.00001 2.99931 D13 0.93215 0.00000 0.00000 0.00000 0.00000 0.93215 D14 3.02940 0.00000 0.00000 -0.00006 -0.00006 3.02934 D15 -1.12581 0.00000 0.00000 -0.00009 -0.00009 -1.12590 D16 2.95628 0.00000 0.00000 0.00010 0.00010 2.95638 D17 -1.22966 0.00000 0.00000 0.00004 0.00004 -1.22962 D18 0.89831 0.00000 0.00000 0.00001 0.00001 0.89832 D19 2.71781 0.00001 0.00000 0.00067 0.00067 2.71848 D20 0.65994 0.00000 0.00000 0.00063 0.00063 0.66057 D21 -1.39249 0.00001 0.00000 0.00061 0.00061 -1.39188 D22 -1.11789 0.00000 0.00000 -0.00007 -0.00007 -1.11796 D23 -3.09985 0.00000 0.00000 -0.00008 -0.00008 -3.09993 D24 1.05091 0.00000 0.00000 -0.00008 -0.00008 1.05083 D25 0.94642 0.00000 0.00000 -0.00019 -0.00019 0.94624 D26 -1.03554 -0.00001 0.00000 -0.00019 -0.00019 -1.03573 D27 3.11523 -0.00001 0.00000 -0.00020 -0.00020 3.11502 D28 2.97746 0.00001 0.00000 -0.00006 -0.00006 2.97740 D29 0.99550 0.00000 0.00000 -0.00007 -0.00007 0.99543 D30 -1.13692 0.00000 0.00000 -0.00008 -0.00008 -1.13700 D31 1.04267 0.00000 0.00000 -0.00005 -0.00005 1.04262 D32 -0.97636 0.00000 0.00000 -0.00004 -0.00004 -0.97641 D33 -3.00488 -0.00001 0.00000 -0.00012 -0.00012 -3.00501 D34 0.94708 0.00000 0.00000 0.00013 0.00013 0.94720 D35 -1.15533 0.00000 0.00000 0.00013 0.00013 -1.15520 D36 3.03561 0.00000 0.00000 0.00013 0.00013 3.03574 D37 3.09461 0.00000 0.00000 0.00014 0.00014 3.09475 D38 0.99221 0.00000 0.00000 0.00014 0.00014 0.99235 D39 -1.10004 0.00000 0.00000 0.00014 0.00014 -1.09990 D40 -1.15533 0.00000 0.00000 0.00014 0.00014 -1.15519 D41 3.02546 0.00000 0.00000 0.00014 0.00014 3.02559 D42 0.93321 0.00000 0.00000 0.00014 0.00014 0.93335 D43 -1.66134 0.00000 0.00000 0.00004 0.00004 -1.66130 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.042048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5122 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0885 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5379 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4543 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5252 -DE/DX = 0.0 ! ! R10 R(7,18) 1.413 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5251 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0895 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3006 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4203 -DE/DX = 0.0 ! ! R19 R(19,20) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3228 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4227 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.5944 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6321 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1941 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6002 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8264 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6244 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.4538 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.3645 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.6918 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.6029 -DE/DX = 0.0 ! ! A13 A(5,7,8) 104.9986 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.6925 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.2005 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.5042 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.7157 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.5266 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.8933 -DE/DX = 0.0 ! ! A20 A(7,9,11) 106.3497 -DE/DX = 0.0 ! ! A21 A(7,9,12) 116.0999 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1691 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2407 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5771 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0952 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9948 -DE/DX = 0.0 ! ! A27 A(9,12,15) 109.8875 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6816 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.1662 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8746 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.8506 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.3566 -DE/DX = 0.0001 ! ! A33 A(18,19,20) 100.5089 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -69.5824 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 52.7142 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.9569 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 170.6862 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -67.0172 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 56.2256 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 49.9007 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 172.1973 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.5599 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -70.2393 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 49.924 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 171.8479 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 53.4084 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 173.5717 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -64.5044 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 169.3822 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -70.4545 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 51.4694 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 155.719 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 37.8119 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -79.7836 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -64.0505 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -177.6084 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 60.2129 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 54.2259 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -59.332 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 178.4893 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 170.5958 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 57.0379 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -65.1409 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 59.7409 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -55.9415 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -172.1672 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 54.2635 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -66.1954 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 173.9276 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.308 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 56.8492 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -63.0278 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -66.1953 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 173.3459 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 53.4688 -DE/DX = 0.0 ! ! 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Clark Job cpu time: 3 days 8 hours 5 minutes 21.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 09:24:57 2017.