Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9389492/Gau-29076.inp" -scrdir="/scratch/9389492/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29081. 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 27-Mar-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-ma-r-Conf02-avtz.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; ---- M002 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.05557 -2.16905 -0.11886 6 -1.32009 -1.2788 -0.69915 1 -0.77682 -1.29776 -1.64995 1 -2.39209 -1.32244 -0.92171 6 -1.01201 0. 0.10648 6 0.48183 0. 0.62824 1 0.60745 -0.88257 1.26657 1 0.60745 0.88258 1.26657 6 1.55207 0. -0.47433 1 1.43254 0.88053 -1.11754 1 1.43254 -0.88054 -1.11753 6 2.96684 0. 0.12231 1 3.13589 -0.88587 0.74695 1 3.13589 0.88588 0.74694 1 3.72463 0. -0.67034 6 -1.32009 1.2788 -0.69915 1 -0.77682 1.29775 -1.64995 1 -1.05557 2.16905 -0.11887 1 -2.39209 1.32244 -0.92172 8 -1.71485 0. 1.29413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.0952 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.5425 estimate D2E/DX2 ! ! R5 R(5,6) 1.5823 estimate D2E/DX2 ! ! R6 R(5,16) 1.5425 estimate D2E/DX2 ! ! R7 R(5,20) 1.38 estimate D2E/DX2 ! ! R8 R(6,7) 1.0964 estimate D2E/DX2 ! ! R9 R(6,8) 1.0964 estimate D2E/DX2 ! ! R10 R(6,9) 1.5366 estimate D2E/DX2 ! ! R11 R(9,10) 1.097 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.5354 estimate D2E/DX2 ! ! R14 R(12,13) 1.097 estimate D2E/DX2 ! ! R15 R(12,14) 1.097 estimate D2E/DX2 ! ! R16 R(12,15) 1.0966 estimate D2E/DX2 ! ! R17 R(16,17) 1.0952 estimate D2E/DX2 ! ! R18 R(16,18) 1.0951 estimate D2E/DX2 ! ! R19 R(16,19) 1.0957 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.0341 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1539 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.424 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.9545 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.6352 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5428 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.1481 estimate D2E/DX2 ! ! A8 A(2,5,16) 112.0023 estimate D2E/DX2 ! ! A9 A(2,5,20) 110.3503 estimate D2E/DX2 ! ! A10 A(6,5,16) 111.1481 estimate D2E/DX2 ! ! A11 A(6,5,20) 101.3636 estimate D2E/DX2 ! ! A12 A(16,5,20) 110.3503 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4657 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4658 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.8946 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.21 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.7514 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.7514 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.1714 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.1714 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.2816 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.777 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.1626 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.1626 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.2985 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2985 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.8455 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.7062 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.763 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.763 estimate D2E/DX2 ! ! A31 A(5,16,17) 111.6352 estimate D2E/DX2 ! ! A32 A(5,16,18) 110.424 estimate D2E/DX2 ! ! A33 A(5,16,19) 109.5428 estimate D2E/DX2 ! ! A34 A(17,16,18) 109.0341 estimate D2E/DX2 ! ! A35 A(17,16,19) 107.9546 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.1539 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 52.781 estimate D2E/DX2 ! ! D2 D(1,2,5,16) 177.7775 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -58.8611 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -68.691 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 56.3055 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 179.6669 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 171.7916 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -63.2119 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 60.1495 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -59.7138 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -174.8116 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 62.7373 estimate D2E/DX2 ! ! D13 D(16,5,6,7) 174.8115 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 59.7137 estimate D2E/DX2 ! ! D15 D(16,5,6,9) -62.7374 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 57.5489 estimate D2E/DX2 ! ! D17 D(20,5,6,8) -57.549 estimate D2E/DX2 ! ! D18 D(20,5,6,9) 179.9999 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -56.3055 estimate D2E/DX2 ! ! D20 D(2,5,16,18) -177.7774 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 63.2119 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 68.691 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -52.7809 estimate D2E/DX2 ! ! D24 D(6,5,16,19) -171.7916 estimate D2E/DX2 ! ! D25 D(20,5,16,17) -179.6669 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 58.8612 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -60.1495 estimate D2E/DX2 ! ! D28 D(5,6,9,10) 58.7761 estimate D2E/DX2 ! ! D29 D(5,6,9,11) -58.7762 estimate D2E/DX2 ! ! D30 D(5,6,9,12) 180.0 estimate D2E/DX2 ! ! D31 D(7,6,9,10) 179.9873 estimate D2E/DX2 ! ! D32 D(7,6,9,11) 62.435 estimate D2E/DX2 ! ! D33 D(7,6,9,12) -58.7888 estimate D2E/DX2 ! ! D34 D(8,6,9,10) -62.4352 estimate D2E/DX2 ! ! D35 D(8,6,9,11) -179.9874 estimate D2E/DX2 ! ! D36 D(8,6,9,12) 58.7887 estimate D2E/DX2 ! ! D37 D(6,9,12,13) 60.0777 estimate D2E/DX2 ! ! D38 D(6,9,12,14) -60.0777 estimate D2E/DX2 ! ! D39 D(6,9,12,15) 180.0 estimate D2E/DX2 ! ! D40 D(10,9,12,13) -178.1104 estimate D2E/DX2 ! ! D41 D(10,9,12,14) 61.7342 estimate D2E/DX2 ! ! D42 D(10,9,12,15) -58.1881 estimate D2E/DX2 ! ! D43 D(11,9,12,13) -61.7341 estimate D2E/DX2 ! ! D44 D(11,9,12,14) 178.1105 estimate D2E/DX2 ! ! D45 D(11,9,12,15) 58.1882 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.055568 -2.169047 -0.118857 2 6 0 -1.320085 -1.278799 -0.699145 3 1 0 -0.776819 -1.297759 -1.649946 4 1 0 -2.392093 -1.322441 -0.921714 5 6 0 -1.012007 0.000000 0.106477 6 6 0 0.481827 0.000002 0.628240 7 1 0 0.607450 -0.882572 1.266572 8 1 0 0.607450 0.882581 1.266566 9 6 0 1.552074 -0.000002 -0.474327 10 1 0 1.432535 0.880534 -1.117537 11 1 0 1.432536 -0.880544 -1.117529 12 6 0 2.966844 0.000001 0.122311 13 1 0 3.135887 -0.885870 0.746946 14 1 0 3.135886 0.885877 0.746939 15 1 0 3.724626 -0.000002 -0.670340 16 6 0 -1.320086 1.278795 -0.699152 17 1 0 -0.776819 1.297750 -1.649953 18 1 0 -1.055569 2.169046 -0.118869 19 1 0 -2.392094 1.322435 -0.921721 20 8 0 -1.714852 0.000003 1.294127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095100 0.000000 3 H 1.783557 1.095226 0.000000 4 H 1.774153 1.095738 1.772016 0.000000 5 C 2.181155 1.542487 2.196478 2.170406 0.000000 6 C 2.761614 2.577629 2.908351 3.522872 1.582333 7 H 2.517948 2.781444 3.254944 3.738895 2.178852 8 H 3.741318 3.500139 3.895655 4.318327 2.178852 9 C 3.410412 3.152009 2.913760 4.183952 2.629039 10 H 4.060537 3.523448 3.147962 4.418057 2.872166 11 H 2.974600 2.812574 2.310581 3.855049 2.872166 12 C 4.576323 4.548393 4.340517 5.617566 3.978883 13 H 4.468160 4.701198 4.606953 5.790819 4.289521 14 H 5.258370 5.160684 5.081593 6.182202 4.289520 15 H 5.278176 5.204350 4.786106 6.263089 4.799910 16 C 3.506327 2.557594 2.799603 2.822262 1.542487 17 H 3.800084 2.799603 2.595509 3.163043 2.196478 18 H 4.338093 3.506326 3.800084 3.823786 2.181155 19 H 3.823786 2.822262 3.163043 2.644876 2.170407 20 O 2.671321 2.400897 3.351367 2.667858 1.380038 6 7 8 9 10 6 C 0.000000 7 H 1.096442 0.000000 8 H 1.096443 1.765153 0.000000 9 C 1.536581 2.168403 2.168404 0.000000 10 H 2.174148 3.077870 2.522839 1.096974 0.000000 11 H 2.174148 2.522837 3.077870 1.096974 1.761078 12 C 2.535996 2.766769 2.766768 1.535432 2.160247 13 H 2.800517 2.581282 3.128964 2.187403 3.081864 14 H 2.800517 3.128965 2.581281 2.187403 2.525412 15 H 3.493144 3.774565 3.774565 2.181376 2.495798 16 C 2.577629 3.500139 2.781443 3.152011 2.812575 17 H 2.908351 3.895654 3.254942 2.913760 2.310580 18 H 2.761614 3.741317 2.517946 3.410414 2.974603 19 H 3.522872 4.318327 3.738895 4.183953 3.855050 20 O 2.295388 2.484509 2.484510 3.714867 4.061712 11 12 13 14 15 11 H 0.000000 12 C 2.160246 0.000000 13 H 2.525411 1.097047 0.000000 14 H 3.081864 1.097047 1.771747 0.000000 15 H 2.495798 1.096599 1.772026 1.772026 0.000000 16 C 3.523452 4.548394 5.160685 4.701197 5.204351 17 H 3.147966 4.340517 5.081593 4.606950 4.786106 18 H 4.060540 4.576323 5.258370 4.468159 5.278177 19 H 4.418060 5.617566 6.182203 5.790818 6.263090 20 O 4.061711 4.826120 4.961234 4.961234 5.783343 16 17 18 19 20 16 C 0.000000 17 H 1.095226 0.000000 18 H 1.095100 1.783557 0.000000 19 H 1.095738 1.772017 1.774153 0.000000 20 O 2.400898 3.351367 2.671322 2.667858 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1.055568 2.169047 -0.118857 2 6 0 1.320085 1.278799 -0.699145 3 1 0 0.776819 1.297759 -1.649946 4 1 0 2.392093 1.322441 -0.921714 5 6 0 1.012007 0.000000 0.106477 6 6 0 -0.481827 -0.000002 0.628240 7 1 0 -0.607450 0.882572 1.266572 8 1 0 -0.607450 -0.882581 1.266566 9 6 0 -1.552074 0.000002 -0.474327 10 1 0 -1.432535 -0.880534 -1.117537 11 1 0 -1.432536 0.880544 -1.117529 12 6 0 -2.966844 -0.000001 0.122311 13 1 0 -3.135887 0.885870 0.746946 14 1 0 -3.135886 -0.885877 0.746939 15 1 0 -3.724626 0.000002 -0.670340 16 6 0 1.320086 -1.278795 -0.699152 17 1 0 0.776819 -1.297750 -1.649953 18 1 0 1.055569 -2.169046 -0.118869 19 1 0 2.392094 -1.322435 -0.921721 20 8 0 1.714852 -0.000003 1.294127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1843990 1.4339232 1.4337350 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 322.9529878618 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 = 322.9404005817 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.89D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 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) = -311.649926107 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0071 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28505 -10.35306 -10.30115 -10.29523 -10.28268 Alpha occ. eigenvalues -- -10.27973 -10.27972 -1.12726 -0.90630 -0.85649 Alpha occ. eigenvalues -- -0.79311 -0.78762 -0.70104 -0.63691 -0.56865 Alpha occ. eigenvalues -- -0.56628 -0.54326 -0.53059 -0.50371 -0.48501 Alpha occ. eigenvalues -- -0.48313 -0.46110 -0.45722 -0.45517 -0.44359 Alpha occ. eigenvalues -- -0.42686 -0.41928 -0.37696 -0.36219 Alpha virt. eigenvalues -- 0.02901 0.03629 0.03906 0.04167 0.05308 Alpha virt. eigenvalues -- 0.05381 0.05860 0.05992 0.06718 0.07630 Alpha virt. eigenvalues -- 0.08050 0.08254 0.09462 0.09633 0.11082 Alpha virt. eigenvalues -- 0.11381 0.11842 0.12247 0.12283 0.12910 Alpha virt. eigenvalues -- 0.13676 0.13952 0.14273 0.14473 0.14695 Alpha virt. eigenvalues -- 0.15199 0.15290 0.15713 0.16226 0.17606 Alpha virt. eigenvalues -- 0.18121 0.18189 0.18477 0.19133 0.19925 Alpha virt. eigenvalues -- 0.20729 0.21368 0.21841 0.22666 0.23191 Alpha virt. eigenvalues -- 0.23573 0.24290 0.24959 0.25703 0.25774 Alpha virt. eigenvalues -- 0.26375 0.27321 0.27671 0.28422 0.28823 Alpha virt. eigenvalues -- 0.28897 0.29937 0.30200 0.30305 0.31216 Alpha virt. eigenvalues -- 0.31840 0.32446 0.32791 0.33728 0.34220 Alpha virt. eigenvalues -- 0.34376 0.34703 0.35001 0.35456 0.36198 Alpha virt. eigenvalues -- 0.36232 0.36948 0.37669 0.37788 0.38073 Alpha virt. eigenvalues -- 0.38683 0.38838 0.39145 0.39663 0.40159 Alpha virt. eigenvalues -- 0.40346 0.41270 0.41389 0.42299 0.42535 Alpha virt. eigenvalues -- 0.42593 0.43139 0.43396 0.43783 0.44301 Alpha virt. eigenvalues -- 0.44918 0.45224 0.45548 0.46470 0.46578 Alpha virt. eigenvalues -- 0.47617 0.48362 0.48539 0.48635 0.50021 Alpha virt. eigenvalues -- 0.50196 0.50976 0.51215 0.51927 0.52593 Alpha virt. eigenvalues -- 0.53698 0.54119 0.54210 0.54477 0.54853 Alpha virt. eigenvalues -- 0.55070 0.56412 0.57547 0.58393 0.58684 Alpha virt. eigenvalues -- 0.58813 0.59771 0.59941 0.60133 0.60218 Alpha virt. eigenvalues -- 0.61562 0.61807 0.62027 0.63871 0.63955 Alpha virt. eigenvalues -- 0.65482 0.65505 0.67228 0.67520 0.68280 Alpha virt. eigenvalues -- 0.68283 0.69448 0.70147 0.70882 0.72032 Alpha virt. eigenvalues -- 0.72704 0.73082 0.73792 0.73905 0.74269 Alpha virt. eigenvalues -- 0.75878 0.77456 0.77958 0.78384 0.78724 Alpha virt. eigenvalues -- 0.79570 0.80037 0.81187 0.81462 0.81549 Alpha virt. eigenvalues -- 0.82315 0.82909 0.83670 0.83784 0.84319 Alpha virt. eigenvalues -- 0.85949 0.85969 0.86505 0.87555 0.88101 Alpha virt. eigenvalues -- 0.88800 0.89055 0.89559 0.90165 0.90358 Alpha virt. eigenvalues -- 0.91968 0.92056 0.93003 0.93211 0.93801 Alpha virt. eigenvalues -- 0.94187 0.95175 0.95274 0.96859 0.97565 Alpha virt. eigenvalues -- 0.97654 0.98449 0.99426 1.00090 1.01093 Alpha virt. eigenvalues -- 1.01703 1.02053 1.02778 1.04438 1.04555 Alpha virt. eigenvalues -- 1.05287 1.06101 1.06890 1.08587 1.09104 Alpha virt. eigenvalues -- 1.09298 1.09471 1.10004 1.10903 1.10917 Alpha virt. eigenvalues -- 1.11442 1.12911 1.13548 1.13982 1.14326 Alpha virt. eigenvalues -- 1.16021 1.16201 1.16804 1.17120 1.17285 Alpha virt. eigenvalues -- 1.18681 1.19085 1.19373 1.20284 1.21193 Alpha virt. eigenvalues -- 1.21428 1.22665 1.23903 1.25139 1.25908 Alpha virt. eigenvalues -- 1.26544 1.27340 1.29108 1.29711 1.30152 Alpha virt. eigenvalues -- 1.31285 1.31401 1.31675 1.33461 1.34424 Alpha virt. eigenvalues -- 1.34524 1.35466 1.36582 1.37522 1.37528 Alpha virt. eigenvalues -- 1.38487 1.40101 1.41192 1.41359 1.41898 Alpha virt. eigenvalues -- 1.42074 1.42547 1.44136 1.44433 1.44818 Alpha virt. eigenvalues -- 1.46564 1.47327 1.48612 1.48887 1.50731 Alpha virt. eigenvalues -- 1.51498 1.51775 1.52227 1.52583 1.54529 Alpha virt. eigenvalues -- 1.55373 1.56085 1.56582 1.57487 1.58012 Alpha virt. eigenvalues -- 1.59015 1.59721 1.59982 1.60369 1.61381 Alpha virt. eigenvalues -- 1.62503 1.62610 1.62780 1.62990 1.63743 Alpha virt. eigenvalues -- 1.64201 1.64487 1.65425 1.67213 1.67420 Alpha virt. eigenvalues -- 1.68533 1.69754 1.69861 1.70284 1.71309 Alpha virt. eigenvalues -- 1.71432 1.71685 1.73123 1.73194 1.75506 Alpha virt. eigenvalues -- 1.76215 1.76995 1.78016 1.78145 1.78892 Alpha virt. eigenvalues -- 1.80075 1.80754 1.81437 1.81988 1.83517 Alpha virt. eigenvalues -- 1.84738 1.84764 1.85816 1.86326 1.86874 Alpha virt. eigenvalues -- 1.88742 1.90092 1.91460 1.91559 1.92145 Alpha virt. eigenvalues -- 1.93383 1.94792 1.95065 1.96352 1.97762 Alpha virt. eigenvalues -- 1.99036 1.99939 2.00871 2.01219 2.04126 Alpha virt. eigenvalues -- 2.04564 2.04672 2.05410 2.07444 2.08485 Alpha virt. eigenvalues -- 2.09057 2.10097 2.10606 2.11944 2.12645 Alpha virt. eigenvalues -- 2.14031 2.15405 2.16126 2.16799 2.17258 Alpha virt. eigenvalues -- 2.18103 2.20013 2.20472 2.21660 2.22829 Alpha virt. eigenvalues -- 2.24366 2.26635 2.28263 2.28305 2.29620 Alpha virt. eigenvalues -- 2.31625 2.32770 2.34696 2.34894 2.35137 Alpha virt. eigenvalues -- 2.38407 2.40331 2.40521 2.41208 2.44450 Alpha virt. eigenvalues -- 2.45594 2.46215 2.50248 2.53307 2.55400 Alpha virt. eigenvalues -- 2.56980 2.58313 2.61656 2.62096 2.65711 Alpha virt. eigenvalues -- 2.67701 2.69328 2.70783 2.72392 2.75605 Alpha virt. eigenvalues -- 2.81454 2.87590 2.90928 2.94648 2.98399 Alpha virt. eigenvalues -- 3.00101 3.01424 3.05463 3.06136 3.11654 Alpha virt. eigenvalues -- 3.14730 3.21263 3.21400 3.23320 3.23367 Alpha virt. eigenvalues -- 3.24225 3.28585 3.28953 3.29956 3.30447 Alpha virt. eigenvalues -- 3.30879 3.34276 3.35794 3.36575 3.38706 Alpha virt. eigenvalues -- 3.38814 3.41080 3.42638 3.43079 3.44475 Alpha virt. eigenvalues -- 3.47767 3.47776 3.48716 3.48811 3.49530 Alpha virt. eigenvalues -- 3.49828 3.52377 3.52427 3.54230 3.54426 Alpha virt. eigenvalues -- 3.55908 3.56155 3.57300 3.58588 3.58733 Alpha virt. eigenvalues -- 3.59614 3.62595 3.64329 3.64913 3.65512 Alpha virt. eigenvalues -- 3.65723 3.66542 3.68429 3.68915 3.70890 Alpha virt. eigenvalues -- 3.71354 3.72388 3.73279 3.73557 3.74209 Alpha virt. eigenvalues -- 3.76297 3.76832 3.79226 3.80737 3.82253 Alpha virt. eigenvalues -- 3.82478 3.82800 3.85036 3.86337 3.86795 Alpha virt. eigenvalues -- 3.87115 3.88485 3.89526 3.91155 3.92494 Alpha virt. eigenvalues -- 3.92736 3.95053 3.95387 3.95624 4.00561 Alpha virt. eigenvalues -- 4.00579 4.01535 4.01803 4.02397 4.02990 Alpha virt. eigenvalues -- 4.05363 4.06223 4.08494 4.08735 4.10938 Alpha virt. eigenvalues -- 4.12453 4.13761 4.14193 4.14683 4.16662 Alpha virt. eigenvalues -- 4.17172 4.20018 4.22997 4.24301 4.24572 Alpha virt. eigenvalues -- 4.25296 4.25996 4.26022 4.29916 4.35864 Alpha virt. eigenvalues -- 4.36509 4.36520 4.39558 4.40611 4.42931 Alpha virt. eigenvalues -- 4.43922 4.44352 4.44734 4.49188 4.49580 Alpha virt. eigenvalues -- 4.50260 4.51397 4.52518 4.53704 4.54189 Alpha virt. eigenvalues -- 4.57782 4.58330 4.59257 4.59313 4.60296 Alpha virt. eigenvalues -- 4.61839 4.63804 4.64090 4.66584 4.67916 Alpha virt. eigenvalues -- 4.69020 4.70303 4.70941 4.73450 4.76074 Alpha virt. eigenvalues -- 4.77403 4.79049 4.80577 4.83340 4.84012 Alpha virt. eigenvalues -- 4.84545 4.87982 4.88033 4.90237 4.93124 Alpha virt. eigenvalues -- 4.94748 4.95968 4.97434 4.99036 5.00739 Alpha virt. eigenvalues -- 5.01185 5.02536 5.03987 5.05868 5.06173 Alpha virt. eigenvalues -- 5.08403 5.10702 5.13032 5.13432 5.16087 Alpha virt. eigenvalues -- 5.16366 5.17090 5.18223 5.19044 5.19420 Alpha virt. eigenvalues -- 5.20971 5.22393 5.26332 5.29269 5.29643 Alpha virt. eigenvalues -- 5.31429 5.32398 5.33361 5.33798 5.36267 Alpha virt. eigenvalues -- 5.39073 5.39200 5.41852 5.42436 5.45364 Alpha virt. eigenvalues -- 5.45991 5.47331 5.48851 5.51420 5.53360 Alpha virt. eigenvalues -- 5.53827 5.56611 5.59229 5.61906 5.66835 Alpha virt. eigenvalues -- 5.68165 5.73072 5.79967 5.80178 5.84775 Alpha virt. eigenvalues -- 5.86293 5.87238 5.89855 5.90697 5.92942 Alpha virt. eigenvalues -- 5.94541 5.94636 5.98413 5.99299 6.02402 Alpha virt. eigenvalues -- 6.03458 6.05892 6.07687 6.26496 6.31803 Alpha virt. eigenvalues -- 6.38077 6.42221 6.49393 6.53421 6.56876 Alpha virt. eigenvalues -- 6.58875 6.61723 6.65448 6.65970 6.73659 Alpha virt. eigenvalues -- 6.75342 6.77381 6.77570 6.81915 7.10240 Alpha virt. eigenvalues -- 7.10726 7.14669 7.50306 7.54298 7.55666 Alpha virt. eigenvalues -- 14.93124 16.82983 17.13760 17.31390 17.50953 Alpha virt. eigenvalues -- 17.91191 18.98373 Beta occ. eigenvalues -- -19.26538 -10.35351 -10.29919 -10.29485 -10.28256 Beta occ. eigenvalues -- -10.27939 -10.27938 -1.07594 -0.89883 -0.84834 Beta occ. eigenvalues -- -0.79219 -0.78289 -0.69600 -0.62845 -0.56724 Beta occ. eigenvalues -- -0.54881 -0.53261 -0.52719 -0.50217 -0.48214 Beta occ. eigenvalues -- -0.46486 -0.45728 -0.45664 -0.44044 -0.42398 Beta occ. eigenvalues -- -0.41812 -0.41326 -0.34254 Beta virt. eigenvalues -- -0.05595 0.02921 0.03702 0.03898 0.04188 Beta virt. eigenvalues -- 0.05327 0.05430 0.05871 0.05967 0.06753 Beta virt. eigenvalues -- 0.07649 0.08098 0.08261 0.09558 0.09636 Beta virt. eigenvalues -- 0.11092 0.11420 0.11881 0.12260 0.12358 Beta virt. eigenvalues -- 0.12938 0.13642 0.13989 0.14286 0.14663 Beta virt. eigenvalues -- 0.14736 0.15210 0.15388 0.15751 0.16243 Beta virt. eigenvalues -- 0.17649 0.18145 0.18225 0.18492 0.19250 Beta virt. eigenvalues -- 0.19983 0.20740 0.21392 0.21903 0.22634 Beta virt. eigenvalues -- 0.23217 0.23774 0.24349 0.24954 0.25796 Beta virt. eigenvalues -- 0.25918 0.26418 0.27330 0.27914 0.28412 Beta virt. eigenvalues -- 0.28991 0.29001 0.30256 0.30262 0.30823 Beta virt. eigenvalues -- 0.31356 0.31891 0.32453 0.32899 0.33765 Beta virt. eigenvalues -- 0.34269 0.34452 0.34718 0.35006 0.35509 Beta virt. eigenvalues -- 0.36220 0.36506 0.37044 0.37753 0.37793 Beta virt. eigenvalues -- 0.38274 0.38697 0.38966 0.39163 0.39705 Beta virt. eigenvalues -- 0.40178 0.40358 0.41291 0.41463 0.42407 Beta virt. eigenvalues -- 0.42598 0.42618 0.43133 0.43469 0.43998 Beta virt. eigenvalues -- 0.44390 0.44928 0.45258 0.45883 0.46460 Beta virt. eigenvalues -- 0.46669 0.47764 0.48426 0.48578 0.48633 Beta virt. eigenvalues -- 0.50045 0.50201 0.51049 0.51229 0.51988 Beta virt. eigenvalues -- 0.52636 0.53728 0.54190 0.54226 0.54500 Beta virt. eigenvalues -- 0.54955 0.55088 0.56452 0.57547 0.58400 Beta virt. eigenvalues -- 0.58733 0.58850 0.59818 0.59985 0.60226 Beta virt. eigenvalues -- 0.60234 0.61578 0.61934 0.62228 0.63878 Beta virt. eigenvalues -- 0.64064 0.65575 0.65811 0.67495 0.67512 Beta virt. eigenvalues -- 0.68320 0.68409 0.69800 0.70190 0.70913 Beta virt. eigenvalues -- 0.72032 0.72899 0.73093 0.73809 0.73903 Beta virt. eigenvalues -- 0.74539 0.76053 0.77469 0.78030 0.78424 Beta virt. eigenvalues -- 0.78891 0.79667 0.80104 0.81246 0.81488 Beta virt. eigenvalues -- 0.81557 0.82388 0.82984 0.83712 0.83812 Beta virt. eigenvalues -- 0.84417 0.85955 0.86021 0.86549 0.87605 Beta virt. eigenvalues -- 0.88093 0.88868 0.89054 0.89712 0.90165 Beta virt. eigenvalues -- 0.90333 0.92050 0.92176 0.93066 0.93217 Beta virt. eigenvalues -- 0.93840 0.94224 0.95233 0.95273 0.96895 Beta virt. eigenvalues -- 0.97648 0.97713 0.98480 0.99596 1.00265 Beta virt. eigenvalues -- 1.01192 1.01856 1.02099 1.02842 1.04456 Beta virt. eigenvalues -- 1.04586 1.05512 1.06183 1.06881 1.08647 Beta virt. eigenvalues -- 1.09233 1.09347 1.09448 1.10094 1.10895 Beta virt. eigenvalues -- 1.11027 1.11632 1.12992 1.13763 1.13988 Beta virt. eigenvalues -- 1.14480 1.16074 1.16183 1.16795 1.17144 Beta virt. eigenvalues -- 1.17291 1.18811 1.19240 1.19400 1.20327 Beta virt. eigenvalues -- 1.21340 1.21427 1.22739 1.23978 1.25239 Beta virt. eigenvalues -- 1.26082 1.26600 1.27357 1.29131 1.29738 Beta virt. eigenvalues -- 1.30199 1.31424 1.31444 1.31725 1.33479 Beta virt. eigenvalues -- 1.34457 1.34595 1.35607 1.36583 1.37509 Beta virt. eigenvalues -- 1.38278 1.38659 1.40126 1.41241 1.41397 Beta virt. eigenvalues -- 1.42002 1.42183 1.42563 1.44240 1.44650 Beta virt. eigenvalues -- 1.45258 1.46574 1.47414 1.48628 1.48963 Beta virt. eigenvalues -- 1.50802 1.51533 1.51848 1.52233 1.52835 Beta virt. eigenvalues -- 1.54553 1.55401 1.56239 1.56595 1.57612 Beta virt. eigenvalues -- 1.58024 1.59060 1.59749 1.60025 1.60421 Beta virt. eigenvalues -- 1.61413 1.62660 1.62675 1.62854 1.63040 Beta virt. eigenvalues -- 1.63841 1.64238 1.64627 1.65469 1.67454 Beta virt. eigenvalues -- 1.67519 1.68572 1.69786 1.69894 1.70325 Beta virt. eigenvalues -- 1.71490 1.71690 1.71705 1.73174 1.73267 Beta virt. eigenvalues -- 1.75627 1.76269 1.77105 1.78079 1.78332 Beta virt. eigenvalues -- 1.78997 1.80104 1.80864 1.81532 1.82055 Beta virt. eigenvalues -- 1.83562 1.84776 1.84922 1.85906 1.86387 Beta virt. eigenvalues -- 1.87121 1.88932 1.90228 1.91517 1.91702 Beta virt. eigenvalues -- 1.92250 1.93536 1.94966 1.95122 1.96457 Beta virt. eigenvalues -- 1.98152 1.99170 2.00149 2.00999 2.01329 Beta virt. eigenvalues -- 2.04209 2.04648 2.04821 2.05526 2.07525 Beta virt. eigenvalues -- 2.08553 2.09566 2.10607 2.10714 2.12183 Beta virt. eigenvalues -- 2.12742 2.14333 2.15681 2.16358 2.16841 Beta virt. eigenvalues -- 2.17402 2.18207 2.20298 2.20832 2.21793 Beta virt. eigenvalues -- 2.23042 2.24588 2.26860 2.28365 2.28394 Beta virt. eigenvalues -- 2.30510 2.31855 2.32874 2.34816 2.35031 Beta virt. eigenvalues -- 2.35396 2.38565 2.40670 2.41094 2.41363 Beta virt. eigenvalues -- 2.44621 2.45708 2.46649 2.50553 2.53842 Beta virt. eigenvalues -- 2.55492 2.57371 2.59086 2.61987 2.62827 Beta virt. eigenvalues -- 2.66134 2.68139 2.69879 2.71766 2.73025 Beta virt. eigenvalues -- 2.76542 2.82042 2.88361 2.92321 2.95147 Beta virt. eigenvalues -- 2.98823 3.01399 3.01704 3.05572 3.06776 Beta virt. eigenvalues -- 3.12040 3.15106 3.21405 3.21631 3.23403 Beta virt. eigenvalues -- 3.23553 3.24261 3.28752 3.29373 3.30209 Beta virt. eigenvalues -- 3.30630 3.30980 3.34332 3.36061 3.36711 Beta virt. eigenvalues -- 3.38796 3.39063 3.41141 3.42847 3.43097 Beta virt. eigenvalues -- 3.44551 3.47829 3.47927 3.48858 3.48909 Beta virt. eigenvalues -- 3.49644 3.49875 3.52441 3.52674 3.54273 Beta virt. eigenvalues -- 3.54576 3.56014 3.56215 3.57569 3.58719 Beta virt. eigenvalues -- 3.58834 3.59677 3.62678 3.64418 3.65085 Beta virt. eigenvalues -- 3.65582 3.65861 3.66627 3.68604 3.68991 Beta virt. eigenvalues -- 3.71118 3.71498 3.72487 3.73471 3.73622 Beta virt. eigenvalues -- 3.74276 3.76364 3.76957 3.79347 3.80825 Beta virt. eigenvalues -- 3.82281 3.82705 3.82923 3.85217 3.86377 Beta virt. eigenvalues -- 3.87003 3.87113 3.88661 3.89650 3.91257 Beta virt. eigenvalues -- 3.92700 3.92796 3.95214 3.95647 3.95888 Beta virt. eigenvalues -- 4.00605 4.00735 4.01596 4.01888 4.02561 Beta virt. eigenvalues -- 4.03014 4.05401 4.06500 4.08554 4.08891 Beta virt. eigenvalues -- 4.11146 4.12501 4.14183 4.14305 4.14949 Beta virt. eigenvalues -- 4.16841 4.17222 4.20076 4.23063 4.24691 Beta virt. eigenvalues -- 4.24714 4.25662 4.26145 4.26201 4.30051 Beta virt. eigenvalues -- 4.36178 4.36583 4.36595 4.39798 4.40656 Beta virt. eigenvalues -- 4.43268 4.44009 4.44401 4.44854 4.49268 Beta virt. eigenvalues -- 4.49833 4.50639 4.51460 4.52753 4.53817 Beta virt. eigenvalues -- 4.54234 4.57847 4.58624 4.59285 4.59420 Beta virt. eigenvalues -- 4.60473 4.61860 4.63848 4.64144 4.67000 Beta virt. eigenvalues -- 4.67957 4.69076 4.70364 4.71074 4.73511 Beta virt. eigenvalues -- 4.76222 4.77480 4.79092 4.80776 4.83483 Beta virt. eigenvalues -- 4.84184 4.84959 4.88019 4.88741 4.90576 Beta virt. eigenvalues -- 4.93146 4.94811 4.96168 4.97556 4.99139 Beta virt. eigenvalues -- 5.01074 5.01283 5.02862 5.04099 5.05985 Beta virt. eigenvalues -- 5.06561 5.08703 5.10818 5.13065 5.13675 Beta virt. eigenvalues -- 5.16419 5.16441 5.18262 5.18450 5.19546 Beta virt. eigenvalues -- 5.19581 5.20992 5.22668 5.26557 5.29321 Beta virt. eigenvalues -- 5.29975 5.31510 5.32452 5.33639 5.33893 Beta virt. eigenvalues -- 5.36381 5.39105 5.39436 5.41897 5.42652 Beta virt. eigenvalues -- 5.45555 5.46038 5.47384 5.49017 5.51656 Beta virt. eigenvalues -- 5.53395 5.53994 5.56705 5.59288 5.62360 Beta virt. eigenvalues -- 5.66918 5.68338 5.73200 5.80109 5.80244 Beta virt. eigenvalues -- 5.84839 5.86382 5.87343 5.89896 5.90781 Beta virt. eigenvalues -- 5.93124 5.94708 5.94931 5.98437 6.01317 Beta virt. eigenvalues -- 6.02442 6.03649 6.06072 6.07899 6.26765 Beta virt. eigenvalues -- 6.32889 6.43363 6.47575 6.49472 6.53676 Beta virt. eigenvalues -- 6.57032 6.59001 6.61912 6.65652 6.66756 Beta virt. eigenvalues -- 6.76188 6.78833 6.79819 6.82473 6.83128 Beta virt. eigenvalues -- 7.16235 7.16874 7.19275 7.56245 7.57307 Beta virt. eigenvalues -- 7.58662 14.96238 16.83041 17.13888 17.31543 Beta virt. eigenvalues -- 17.51003 17.91286 18.98474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389051 0.479871 -0.025277 0.016072 -0.102476 -0.033529 2 C 0.479871 6.445579 0.298094 0.494963 -0.217734 -0.066887 3 H -0.025277 0.298094 0.383124 -0.014452 0.054900 -0.001182 4 H 0.016072 0.494963 -0.014452 0.383002 -0.084049 0.004730 5 C -0.102476 -0.217734 0.054900 -0.084049 5.683446 -0.019696 6 C -0.033529 -0.066887 -0.001182 0.004730 -0.019696 5.645067 7 H -0.024095 -0.062759 0.003053 -0.003186 -0.081026 0.432860 8 H 0.000020 0.021471 0.004512 0.001771 -0.081026 0.432859 9 C 0.002415 -0.026476 -0.001778 0.001716 0.114567 0.026640 10 H 0.000201 0.000356 0.001036 0.000068 -0.011991 -0.000431 11 H 0.003051 0.011064 -0.010250 0.002319 -0.011991 -0.000431 12 C 0.000083 -0.005786 0.000003 -0.000548 0.004377 0.011246 13 H 0.000053 -0.001007 0.000118 -0.000204 0.004376 -0.008561 14 H 0.000312 0.001149 -0.000441 0.000056 0.004376 -0.008561 15 H -0.000113 -0.000167 0.000019 -0.000018 -0.000548 0.000597 16 C 0.004070 -0.061935 -0.027238 -0.033119 -0.217733 -0.066887 17 H -0.003583 -0.027238 0.003388 -0.001762 0.054900 -0.001182 18 H 0.002338 0.004070 -0.003583 -0.001972 -0.102476 -0.033529 19 H -0.001972 -0.033119 -0.001762 -0.006927 -0.084048 0.004730 20 O 0.021997 0.056859 -0.004058 0.010301 -0.818934 0.183944 7 8 9 10 11 12 1 H -0.024095 0.000020 0.002415 0.000201 0.003051 0.000083 2 C -0.062759 0.021471 -0.026476 0.000356 0.011064 -0.005786 3 H 0.003053 0.004512 -0.001778 0.001036 -0.010250 0.000003 4 H -0.003186 0.001771 0.001716 0.000068 0.002319 -0.000548 5 C -0.081026 -0.081026 0.114567 -0.011991 -0.011991 0.004377 6 C 0.432860 0.432859 0.026640 -0.000431 -0.000431 0.011246 7 H 0.431953 -0.003947 -0.025841 0.002612 -0.004252 -0.002377 8 H -0.003947 0.431953 -0.025841 -0.004252 0.002612 -0.002377 9 C -0.025841 -0.025841 5.559720 0.429628 0.429628 -0.082750 10 H 0.002612 -0.004252 0.429628 0.361090 0.009605 -0.024543 11 H -0.004252 0.002612 0.429628 0.009605 0.361091 -0.024543 12 C -0.002377 -0.002377 -0.082750 -0.024543 -0.024543 5.950122 13 H -0.004320 -0.004292 0.001548 -0.001180 -0.003272 0.394362 14 H -0.004292 -0.004320 0.001548 -0.003272 -0.001180 0.394362 15 H 0.000845 0.000845 -0.036366 -0.000539 -0.000539 0.435428 16 C 0.021471 -0.062759 -0.026476 0.011064 0.000356 -0.005786 17 H 0.004512 0.003053 -0.001778 -0.010250 0.001036 0.000003 18 H 0.000020 -0.024095 0.002415 0.003051 0.000201 0.000083 19 H 0.001771 -0.003186 0.001716 0.002319 0.000068 -0.000548 20 O 0.023651 0.023651 -0.018877 0.001325 0.001325 -0.000720 13 14 15 16 17 18 1 H 0.000053 0.000312 -0.000113 0.004070 -0.003583 0.002338 2 C -0.001007 0.001149 -0.000167 -0.061935 -0.027238 0.004070 3 H 0.000118 -0.000441 0.000019 -0.027238 0.003388 -0.003583 4 H -0.000204 0.000056 -0.000018 -0.033119 -0.001762 -0.001972 5 C 0.004376 0.004376 -0.000548 -0.217733 0.054900 -0.102476 6 C -0.008561 -0.008561 0.000597 -0.066887 -0.001182 -0.033529 7 H -0.004320 -0.004292 0.000845 0.021471 0.004512 0.000020 8 H -0.004292 -0.004320 0.000845 -0.062759 0.003053 -0.024095 9 C 0.001548 0.001548 -0.036366 -0.026476 -0.001778 0.002415 10 H -0.001180 -0.003272 -0.000539 0.011064 -0.010250 0.003051 11 H -0.003272 -0.001180 -0.000539 0.000356 0.001036 0.000201 12 C 0.394362 0.394362 0.435428 -0.005786 0.000003 0.000083 13 H 0.349601 0.009739 -0.001399 0.001149 -0.000441 0.000312 14 H 0.009739 0.349601 -0.001399 -0.001007 0.000118 0.000053 15 H -0.001399 -0.001399 0.349908 -0.000167 0.000019 -0.000113 16 C 0.001149 -0.001007 -0.000167 6.445578 0.298094 0.479871 17 H -0.000441 0.000118 0.000019 0.298094 0.383123 -0.025277 18 H 0.000312 0.000053 -0.000113 0.479871 -0.025277 0.389051 19 H 0.000056 -0.000204 -0.000018 0.494962 -0.014452 0.016072 20 O -0.000341 -0.000341 0.000066 0.056859 -0.004058 0.021997 19 20 1 H -0.001972 0.021997 2 C -0.033119 0.056859 3 H -0.001762 -0.004058 4 H -0.006927 0.010301 5 C -0.084048 -0.818934 6 C 0.004730 0.183944 7 H 0.001771 0.023651 8 H -0.003186 0.023651 9 C 0.001716 -0.018877 10 H 0.002319 0.001325 11 H 0.000068 0.001325 12 C -0.000548 -0.000720 13 H 0.000056 -0.000341 14 H -0.000204 -0.000341 15 H -0.000018 0.000066 16 C 0.494962 0.056859 17 H -0.014452 -0.004058 18 H 0.016072 0.021997 19 H 0.383001 0.010300 20 O 0.010300 9.384879 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009681 0.003866 -0.006368 0.002335 -0.007343 -0.001635 2 C 0.003866 0.017021 -0.007510 0.002151 0.001525 0.000288 3 H -0.006368 -0.007510 0.011963 -0.004670 0.005335 -0.001869 4 H 0.002335 0.002151 -0.004670 0.002721 -0.004613 0.001409 5 C -0.007343 0.001525 0.005335 -0.004613 0.152232 -0.019352 6 C -0.001635 0.000288 -0.001869 0.001409 -0.019352 0.129797 7 H -0.003382 -0.000952 0.003467 -0.000947 -0.042630 0.004871 8 H -0.001219 -0.001024 0.001537 -0.000492 -0.042630 0.004871 9 C 0.000972 -0.000421 -0.001420 -0.000041 0.027420 -0.021995 10 H 0.000241 0.000778 -0.000018 0.000130 -0.000837 -0.000872 11 H 0.000225 -0.000646 0.000143 -0.000051 -0.000837 -0.000872 12 C 0.000083 -0.000687 -0.000056 0.000007 0.006211 -0.003928 13 H 0.000043 -0.000084 -0.000082 0.000025 0.001577 -0.001128 14 H 0.000006 -0.000204 -0.000050 -0.000003 0.001577 -0.001128 15 H -0.000020 0.000048 0.000049 -0.000009 -0.000573 0.001389 16 C 0.001293 0.010324 -0.000009 0.000466 0.001525 0.000288 17 H -0.000818 -0.000009 0.002521 -0.001386 0.005335 -0.001869 18 H 0.000562 0.001293 -0.000818 0.000516 -0.007343 -0.001635 19 H 0.000516 0.000466 -0.001386 0.001081 -0.004613 0.001409 20 O 0.001439 -0.002710 -0.003250 0.003904 -0.214812 0.031294 7 8 9 10 11 12 1 H -0.003382 -0.001219 0.000972 0.000241 0.000225 0.000083 2 C -0.000952 -0.001024 -0.000421 0.000778 -0.000646 -0.000687 3 H 0.003467 0.001537 -0.001420 -0.000018 0.000143 -0.000056 4 H -0.000947 -0.000492 -0.000041 0.000130 -0.000051 0.000007 5 C -0.042630 -0.042630 0.027420 -0.000837 -0.000837 0.006211 6 C 0.004871 0.004871 -0.021995 -0.000872 -0.000872 -0.003928 7 H 0.018643 0.014888 -0.007874 0.000239 0.000704 -0.004232 8 H 0.014888 0.018644 -0.007874 0.000704 0.000239 -0.004232 9 C -0.007874 -0.007874 0.037533 -0.000993 -0.000993 0.004697 10 H 0.000239 0.000704 -0.000993 0.000493 0.000699 0.000119 11 H 0.000704 0.000239 -0.000993 0.000699 0.000493 0.000119 12 C -0.004232 -0.004232 0.004697 0.000119 0.000119 0.007884 13 H -0.001376 -0.001008 0.001406 -0.000240 -0.000111 0.000279 14 H -0.001008 -0.001376 0.001406 -0.000111 -0.000240 0.000279 15 H 0.000327 0.000327 -0.001571 0.000004 0.000004 0.001158 16 C -0.001024 -0.000952 -0.000421 -0.000646 0.000778 -0.000687 17 H 0.001537 0.003467 -0.001420 0.000143 -0.000018 -0.000056 18 H -0.001219 -0.003382 0.000972 0.000225 0.000241 0.000083 19 H -0.000492 -0.000947 -0.000041 -0.000051 0.000130 0.000007 20 O 0.027926 0.027926 -0.006699 0.000206 0.000206 -0.001201 13 14 15 16 17 18 1 H 0.000043 0.000006 -0.000020 0.001293 -0.000818 0.000562 2 C -0.000084 -0.000204 0.000048 0.010324 -0.000009 0.001293 3 H -0.000082 -0.000050 0.000049 -0.000009 0.002521 -0.000818 4 H 0.000025 -0.000003 -0.000009 0.000466 -0.001386 0.000516 5 C 0.001577 0.001577 -0.000573 0.001525 0.005335 -0.007343 6 C -0.001128 -0.001128 0.001389 0.000288 -0.001869 -0.001635 7 H -0.001376 -0.001008 0.000327 -0.001024 0.001537 -0.001219 8 H -0.001008 -0.001376 0.000327 -0.000952 0.003467 -0.003382 9 C 0.001406 0.001406 -0.001571 -0.000421 -0.001420 0.000972 10 H -0.000240 -0.000111 0.000004 -0.000646 0.000143 0.000225 11 H -0.000111 -0.000240 0.000004 0.000778 -0.000018 0.000241 12 C 0.000279 0.000279 0.001158 -0.000687 -0.000056 0.000083 13 H 0.000593 0.000651 -0.000044 -0.000204 -0.000050 0.000006 14 H 0.000651 0.000593 -0.000044 -0.000084 -0.000082 0.000043 15 H -0.000044 -0.000044 0.000571 0.000048 0.000049 -0.000020 16 C -0.000204 -0.000084 0.000048 0.017022 -0.007510 0.003866 17 H -0.000050 -0.000082 0.000049 -0.007510 0.011963 -0.006368 18 H 0.000006 0.000043 -0.000020 0.003866 -0.006368 0.009681 19 H -0.000003 0.000025 -0.000009 0.002151 -0.004670 0.002335 20 O -0.000257 -0.000257 0.000058 -0.002710 -0.003250 0.001439 19 20 1 H 0.000516 0.001439 2 C 0.000466 -0.002710 3 H -0.001386 -0.003250 4 H 0.001081 0.003904 5 C -0.004613 -0.214812 6 C 0.001409 0.031294 7 H -0.000492 0.027926 8 H -0.000947 0.027926 9 C -0.000041 -0.006699 10 H -0.000051 0.000206 11 H 0.000130 0.000206 12 C 0.000007 -0.001201 13 H -0.000003 -0.000257 14 H 0.000025 -0.000257 15 H -0.000009 0.000058 16 C 0.002151 -0.002710 17 H -0.004670 -0.003250 18 H 0.002335 0.001439 19 H 0.002721 0.003904 20 O 0.003904 1.066701 Mulliken charges and spin densities: 1 2 1 H 0.271510 0.000479 2 C -1.310369 0.023513 3 H 0.341775 -0.002490 4 H 0.231241 0.002533 5 C 1.912786 -0.142843 6 C -0.501794 0.119333 7 H 0.293349 0.007467 8 H 0.293350 0.007467 9 C -0.325357 0.022647 10 H 0.234102 0.000215 11 H 0.234102 0.000215 12 C -1.040094 0.005847 13 H 0.263704 -0.000008 14 H 0.263704 -0.000008 15 H 0.253659 0.001740 16 C -1.310368 0.023513 17 H 0.341775 -0.002490 18 H 0.271510 0.000479 19 H 0.231242 0.002533 20 O -0.949826 0.929857 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.465843 0.024035 5 C 1.912786 -0.142843 6 C 0.084905 0.134268 9 C 0.142846 0.023076 12 C -0.259027 0.007571 16 C -0.465842 0.024036 20 O -0.949826 0.929857 Electronic spatial extent (au): = 1000.0880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5677 Y= 0.0000 Z= -1.7446 Tot= 2.3455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5359 YY= -45.1919 ZZ= -48.4316 XY= 0.0000 XZ= -3.7699 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4828 YY= 1.8612 ZZ= -1.3784 XY= 0.0000 XZ= -3.7699 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7164 YYY= 0.0000 ZZZ= -0.3903 XYY= 0.8007 XXY= 0.0000 XXZ= -7.2694 XZZ= -5.0740 YZZ= 0.0000 YYZ= 2.7768 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.2113 YYYY= -245.4542 ZZZZ= -228.0379 XXXY= 0.0000 XXXZ= -2.1970 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6340 ZZZY= 0.0000 XXYY= -189.7105 XXZZ= -194.6767 YYZZ= -78.4097 XXYZ= 0.0000 YYXZ= 0.5726 ZZXY= 0.0000 N-N= 3.229404005817D+02 E-N=-1.370141616974D+03 KE= 3.094589002466D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00027 -1.20785 -0.43099 -0.40290 2 C(13) 0.01164 13.08335 4.66847 4.36414 3 H(1) 0.00028 1.24393 0.44387 0.41493 4 H(1) -0.00046 -2.05665 -0.73386 -0.68603 5 C(13) -0.02925 -32.88202 -11.73312 -10.96826 6 C(13) 0.06859 77.11016 27.51482 25.72118 7 H(1) -0.00154 -6.87147 -2.45191 -2.29208 8 H(1) -0.00154 -6.87149 -2.45192 -2.29208 9 C(13) 0.00983 11.05329 3.94409 3.68698 10 H(1) -0.00030 -1.33557 -0.47656 -0.44550 11 H(1) -0.00030 -1.33557 -0.47656 -0.44550 12 C(13) 0.00493 5.54271 1.97778 1.84885 13 H(1) -0.00004 -0.15666 -0.05590 -0.05226 14 H(1) -0.00004 -0.15666 -0.05590 -0.05226 15 H(1) 0.00129 5.76132 2.05578 1.92177 16 C(13) 0.01164 13.08347 4.66851 4.36417 17 H(1) 0.00028 1.24396 0.44388 0.41494 18 H(1) -0.00027 -1.20786 -0.43100 -0.40290 19 H(1) -0.00046 -2.05666 -0.73387 -0.68603 20 O(17) 0.03145 -19.06207 -6.80182 -6.35842 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006067 0.008542 -0.002476 2 Atom -0.019980 0.011394 0.008585 3 Atom -0.003099 -0.002341 0.005441 4 Atom -0.004091 -0.001899 0.005990 5 Atom 0.026343 -0.045228 0.018886 6 Atom 0.149926 -0.076251 -0.073675 7 Atom 0.010719 -0.002985 -0.007733 8 Atom 0.010719 -0.002985 -0.007734 9 Atom 0.020273 -0.019616 -0.000657 10 Atom 0.000698 -0.001938 0.001240 11 Atom 0.000698 -0.001938 0.001240 12 Atom 0.013010 -0.006616 -0.006395 13 Atom 0.002863 -0.001322 -0.001541 14 Atom 0.002863 -0.001322 -0.001541 15 Atom 0.001787 -0.001699 -0.000088 16 Atom -0.019980 0.011394 0.008586 17 Atom -0.003099 -0.002341 0.005441 18 Atom -0.006067 0.008542 -0.002476 19 Atom -0.004091 -0.001899 0.005990 20 Atom 2.342066 -1.745704 -0.596362 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003363 0.001726 -0.007547 2 Atom -0.000639 0.002526 -0.029236 3 Atom -0.000423 0.003051 -0.004449 4 Atom 0.003193 -0.004317 -0.009576 5 Atom 0.000000 -0.001509 0.000000 6 Atom 0.000000 -0.022819 0.000000 7 Atom -0.013493 -0.003585 0.008333 8 Atom 0.013493 -0.003585 -0.008333 9 Atom 0.000000 0.028203 0.000000 10 Atom 0.001605 0.004152 0.003730 11 Atom -0.001605 0.004152 -0.003730 12 Atom 0.000000 -0.001186 0.000000 13 Atom -0.001557 -0.000301 0.000704 14 Atom 0.001557 -0.000301 -0.000704 15 Atom 0.000000 0.001311 0.000000 16 Atom 0.000639 0.002526 0.029236 17 Atom 0.000423 0.003051 0.004449 18 Atom 0.003363 0.001726 0.007547 19 Atom -0.003193 -0.004317 0.009576 20 Atom 0.000003 -2.153843 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0068 -3.634 -1.297 -1.212 0.9807 0.1586 -0.1143 1 H(1) Bbb -0.0063 -3.367 -1.201 -1.123 0.0294 0.4581 0.8884 Bcc 0.0131 7.001 2.498 2.335 -0.1933 0.8746 -0.4446 Baa -0.0211 -2.833 -1.011 -0.945 0.7967 -0.3954 -0.4570 2 C(13) Bbb -0.0182 -2.446 -0.873 -0.816 0.6032 0.5668 0.5612 Bcc 0.0393 5.279 1.884 1.761 -0.0372 0.7228 -0.6901 Baa -0.0050 -2.668 -0.952 -0.890 -0.5838 0.6713 0.4567 3 H(1) Bbb -0.0032 -1.725 -0.616 -0.575 0.7713 0.6342 0.0539 Bcc 0.0082 4.393 1.568 1.465 0.2534 -0.3837 0.8880 Baa -0.0083 -4.446 -1.587 -1.483 -0.0876 0.8401 0.5353 4 H(1) Bbb -0.0057 -3.020 -1.078 -1.007 0.9547 -0.0826 0.2859 Bcc 0.0140 7.466 2.664 2.490 -0.2844 -0.5361 0.7948 Baa -0.0452 -6.069 -2.166 -2.024 0.0000 1.0000 0.0000 5 C(13) Bbb 0.0186 2.495 0.890 0.832 0.1911 0.0000 0.9816 Bcc 0.0266 3.574 1.275 1.192 0.9816 0.0000 -0.1911 Baa -0.0763 -10.232 -3.651 -3.413 0.0000 1.0000 0.0000 6 C(13) Bbb -0.0760 -10.196 -3.638 -3.401 0.1005 0.0000 0.9949 Bcc 0.1522 20.428 7.289 6.814 0.9949 0.0000 -0.1005 Baa -0.0156 -8.329 -2.972 -2.778 0.2829 0.7204 -0.6333 7 H(1) Bbb -0.0054 -2.861 -1.021 -0.954 0.5274 0.4346 0.7300 Bcc 0.0210 11.190 3.993 3.733 0.8011 -0.5405 -0.2570 Baa -0.0156 -8.329 -2.972 -2.778 -0.2829 0.7204 0.6333 8 H(1) Bbb -0.0054 -2.861 -1.021 -0.954 0.5274 -0.4346 0.7300 Bcc 0.0210 11.190 3.993 3.733 0.8011 0.5406 -0.2569 Baa -0.0203 -2.721 -0.971 -0.908 -0.5710 0.0000 0.8209 9 C(13) Bbb -0.0196 -2.632 -0.939 -0.878 0.0000 1.0000 0.0000 Bcc 0.0399 5.353 1.910 1.786 0.8209 0.0000 0.5710 Baa -0.0047 -2.503 -0.893 -0.835 0.2868 0.7076 -0.6458 10 H(1) Bbb -0.0021 -1.141 -0.407 -0.381 0.7603 -0.5782 -0.2960 Bcc 0.0068 3.645 1.301 1.216 0.5828 0.4061 0.7039 Baa -0.0047 -2.503 -0.893 -0.835 -0.2868 0.7076 0.6458 11 H(1) Bbb -0.0021 -1.141 -0.407 -0.381 0.7603 0.5782 -0.2960 Bcc 0.0068 3.645 1.301 1.216 0.5828 -0.4061 0.7039 Baa -0.0066 -0.888 -0.317 -0.296 0.0000 1.0000 0.0000 12 C(13) Bbb -0.0065 -0.868 -0.310 -0.289 0.0608 0.0000 0.9982 Bcc 0.0131 1.756 0.626 0.586 0.9982 0.0000 -0.0608 Baa -0.0023 -1.227 -0.438 -0.409 0.1916 0.7561 -0.6257 13 H(1) Bbb -0.0011 -0.604 -0.216 -0.202 0.2800 0.5690 0.7733 Bcc 0.0034 1.831 0.653 0.611 0.9407 -0.3233 -0.1027 Baa -0.0023 -1.227 -0.438 -0.409 -0.1916 0.7561 0.6257 14 H(1) Bbb -0.0011 -0.604 -0.216 -0.202 0.2800 -0.5690 0.7732 Bcc 0.0034 1.831 0.653 0.611 0.9407 0.3233 -0.1027 Baa -0.0017 -0.906 -0.323 -0.302 0.0000 1.0000 0.0000 15 H(1) Bbb -0.0008 -0.407 -0.145 -0.136 -0.4574 0.0000 0.8893 Bcc 0.0025 1.313 0.469 0.438 0.8893 0.0000 0.4574 Baa -0.0211 -2.833 -1.011 -0.945 0.7967 0.3954 -0.4570 16 C(13) Bbb -0.0182 -2.446 -0.873 -0.816 0.6032 -0.5668 0.5612 Bcc 0.0393 5.279 1.884 1.761 0.0372 0.7228 0.6901 Baa -0.0050 -2.668 -0.952 -0.890 0.5838 0.6713 -0.4567 17 H(1) Bbb -0.0032 -1.725 -0.616 -0.575 0.7713 -0.6342 0.0539 Bcc 0.0082 4.393 1.568 1.465 0.2534 0.3837 0.8880 Baa -0.0068 -3.634 -1.297 -1.212 0.9807 -0.1586 -0.1143 18 H(1) Bbb -0.0063 -3.367 -1.201 -1.123 0.0294 -0.4581 0.8884 Bcc 0.0131 7.001 2.498 2.335 0.1933 0.8746 0.4446 Baa -0.0083 -4.446 -1.587 -1.483 0.0876 0.8401 -0.5353 19 H(1) Bbb -0.0057 -3.020 -1.078 -1.007 0.9547 0.0826 0.2859 Bcc 0.0140 7.466 2.664 2.490 -0.2844 0.5361 0.7948 Baa -1.7457 126.318 45.073 42.135 0.0000 1.0000 0.0000 20 O(17) Bbb -1.7344 125.498 44.781 41.862 0.4672 0.0000 0.8842 Bcc 3.4801 -251.816 -89.854 -83.997 0.8842 0.0000 -0.4672 --------------------------------------------------------------------------------- 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 -0.000500460 0.003377107 -0.001692682 2 6 -0.000035409 0.001292224 0.000960803 3 1 -0.001528889 0.000646504 0.003294642 4 1 0.003686111 0.000593373 0.000767594 5 6 0.001196481 0.000000178 0.003033355 6 6 -0.001970736 0.000000265 -0.001853751 7 1 -0.000341686 0.002616629 -0.002314318 8 1 -0.000341736 -0.002616905 -0.002314494 9 6 -0.000224319 -0.000000078 0.001321557 10 1 0.000069484 -0.002939147 0.002559347 11 1 0.000069459 0.002939195 0.002559287 12 6 -0.000586459 -0.000000038 -0.000692646 13 1 -0.001175111 0.003133201 -0.002287438 14 1 -0.001175056 -0.003133168 -0.002287396 15 1 -0.003146098 0.000000034 0.003006097 16 6 -0.000035104 -0.001292511 0.000960699 17 1 -0.001529109 -0.000646495 0.003294816 18 1 -0.000500480 -0.003377019 -0.001692567 19 1 0.003686105 -0.000593341 0.000767535 20 8 0.004383012 -0.000000009 -0.007390439 ------------------------------------------------------------------- Cartesian Forces: Max 0.007390439 RMS 0.002205049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009087884 RMS 0.002355491 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00282 0.00297 Eigenvalues --- 0.03276 0.03601 0.03998 0.04719 0.04808 Eigenvalues --- 0.05392 0.05392 0.05425 0.05475 0.05639 Eigenvalues --- 0.05639 0.06135 0.07575 0.08074 0.08628 Eigenvalues --- 0.12016 0.12419 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18119 0.18387 0.21881 0.21983 Eigenvalues --- 0.25075 0.28300 0.28300 0.28824 0.28927 Eigenvalues --- 0.34011 0.34011 0.34019 0.34019 0.34061 Eigenvalues --- 0.34079 0.34079 0.34158 0.34158 0.34216 Eigenvalues --- 0.34216 0.34230 0.34230 0.49095 RFO step: Lambda=-1.82293981D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02661056 RMS(Int)= 0.00004876 Iteration 2 RMS(Cart)= 0.00007568 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06944 -0.00376 0.00000 -0.01094 -0.01094 2.05850 R2 2.06968 -0.00363 0.00000 -0.01055 -0.01055 2.05913 R3 2.07065 -0.00379 0.00000 -0.01102 -0.01102 2.05962 R4 2.91488 -0.00696 0.00000 -0.02444 -0.02444 2.89044 R5 2.99018 -0.00909 0.00000 -0.03598 -0.03598 2.95419 R6 2.91488 -0.00696 0.00000 -0.02444 -0.02444 2.89044 R7 2.60789 -0.00859 0.00000 -0.01744 -0.01744 2.59046 R8 2.07198 -0.00349 0.00000 -0.01019 -0.01019 2.06178 R9 2.07198 -0.00349 0.00000 -0.01020 -0.01020 2.06178 R10 2.90372 -0.00730 0.00000 -0.02516 -0.02516 2.87856 R11 2.07298 -0.00387 0.00000 -0.01131 -0.01131 2.06167 R12 2.07298 -0.00387 0.00000 -0.01131 -0.01131 2.06167 R13 2.90155 -0.00648 0.00000 -0.02227 -0.02227 2.87928 R14 2.07312 -0.00401 0.00000 -0.01174 -0.01174 2.06138 R15 2.07312 -0.00401 0.00000 -0.01174 -0.01174 2.06138 R16 2.07227 -0.00435 0.00000 -0.01270 -0.01270 2.05958 R17 2.06968 -0.00363 0.00000 -0.01055 -0.01055 2.05913 R18 2.06944 -0.00376 0.00000 -0.01094 -0.01094 2.05850 R19 2.07065 -0.00379 0.00000 -0.01102 -0.01102 2.05962 A1 1.90300 0.00057 0.00000 0.00223 0.00222 1.90522 A2 1.88764 0.00059 0.00000 0.00562 0.00563 1.89327 A3 1.92726 -0.00050 0.00000 -0.00284 -0.00285 1.92441 A4 1.88416 0.00048 0.00000 0.00236 0.00236 1.88652 A5 1.94840 -0.00082 0.00000 -0.00605 -0.00606 1.94234 A6 1.91188 -0.00025 0.00000 -0.00083 -0.00083 1.91105 A7 1.93990 -0.00013 0.00000 -0.00347 -0.00349 1.93641 A8 1.95481 -0.00016 0.00000 -0.00310 -0.00313 1.95168 A9 1.92598 0.00016 0.00000 0.00377 0.00378 1.92976 A10 1.93990 -0.00013 0.00000 -0.00347 -0.00349 1.93641 A11 1.76913 0.00014 0.00000 0.00327 0.00328 1.77241 A12 1.92598 0.00016 0.00000 0.00377 0.00378 1.92975 A13 1.87563 0.00083 0.00000 0.00304 0.00302 1.87866 A14 1.87563 0.00083 0.00000 0.00304 0.00302 1.87866 A15 2.00529 -0.00256 0.00000 -0.01336 -0.01337 1.99192 A16 1.87117 -0.00019 0.00000 0.00555 0.00553 1.87670 A17 1.91552 0.00061 0.00000 0.00149 0.00148 1.91700 A18 1.91552 0.00061 0.00000 0.00149 0.00148 1.91700 A19 1.92285 -0.00004 0.00000 -0.00245 -0.00245 1.92041 A20 1.92285 -0.00004 0.00000 -0.00245 -0.00245 1.92041 A21 1.94223 -0.00079 0.00000 -0.00456 -0.00456 1.93767 A22 1.86361 0.00003 0.00000 0.00347 0.00346 1.86707 A23 1.90525 0.00044 0.00000 0.00321 0.00320 1.90845 A24 1.90525 0.00044 0.00000 0.00321 0.00320 1.90845 A25 1.94253 -0.00065 0.00000 -0.00444 -0.00445 1.93807 A26 1.94253 -0.00065 0.00000 -0.00444 -0.00445 1.93807 A27 1.93462 0.00003 0.00000 0.00105 0.00106 1.93567 A28 1.87983 0.00052 0.00000 0.00160 0.00158 1.88141 A29 1.88082 0.00041 0.00000 0.00336 0.00336 1.88418 A30 1.88082 0.00041 0.00000 0.00336 0.00336 1.88418 A31 1.94840 -0.00082 0.00000 -0.00605 -0.00606 1.94234 A32 1.92726 -0.00050 0.00000 -0.00284 -0.00285 1.92441 A33 1.91188 -0.00025 0.00000 -0.00083 -0.00083 1.91105 A34 1.90300 0.00057 0.00000 0.00223 0.00222 1.90522 A35 1.88416 0.00048 0.00000 0.00236 0.00235 1.88652 A36 1.88764 0.00059 0.00000 0.00562 0.00562 1.89327 D1 0.92120 0.00003 0.00000 -0.00043 -0.00043 0.92077 D2 3.10280 -0.00036 0.00000 -0.01000 -0.00999 3.09281 D3 -1.02732 -0.00015 0.00000 -0.00458 -0.00458 -1.03190 D4 -1.19888 0.00021 0.00000 0.00280 0.00280 -1.19609 D5 0.98272 -0.00018 0.00000 -0.00676 -0.00676 0.97596 D6 3.13578 0.00003 0.00000 -0.00134 -0.00135 3.13443 D7 2.99833 0.00030 0.00000 0.00423 0.00422 3.00255 D8 -1.10326 -0.00009 0.00000 -0.00533 -0.00533 -1.10859 D9 1.04981 0.00012 0.00000 0.00008 0.00008 1.04989 D10 -1.04220 0.00010 0.00000 0.00009 0.00009 -1.04211 D11 -3.05104 -0.00050 0.00000 -0.00936 -0.00936 -3.06039 D12 1.09497 -0.00020 0.00000 -0.00464 -0.00463 1.09034 D13 3.05104 0.00050 0.00000 0.00936 0.00936 3.06039 D14 1.04220 -0.00010 0.00000 -0.00009 -0.00009 1.04211 D15 -1.09497 0.00020 0.00000 0.00464 0.00463 -1.09034 D16 1.00442 0.00030 0.00000 0.00472 0.00472 1.00914 D17 -1.00442 -0.00030 0.00000 -0.00472 -0.00472 -1.00914 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.98272 0.00018 0.00000 0.00676 0.00676 -0.97596 D20 -3.10280 0.00036 0.00000 0.00999 0.00999 -3.09281 D21 1.10326 0.00009 0.00000 0.00533 0.00533 1.10859 D22 1.19888 -0.00021 0.00000 -0.00280 -0.00280 1.19609 D23 -0.92120 -0.00003 0.00000 0.00043 0.00043 -0.92077 D24 -2.99833 -0.00030 0.00000 -0.00423 -0.00422 -3.00255 D25 -3.13578 -0.00003 0.00000 0.00134 0.00135 -3.13443 D26 1.02732 0.00015 0.00000 0.00458 0.00458 1.03190 D27 -1.04981 -0.00012 0.00000 -0.00008 -0.00008 -1.04989 D28 1.02584 -0.00001 0.00000 0.00064 0.00064 1.02647 D29 -1.02584 0.00001 0.00000 -0.00064 -0.00064 -1.02647 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14137 -0.00025 0.00000 -0.00362 -0.00362 3.13776 D32 1.08970 -0.00024 0.00000 -0.00490 -0.00489 1.08481 D33 -1.02606 -0.00025 0.00000 -0.00426 -0.00425 -1.03031 D34 -1.08970 0.00024 0.00000 0.00490 0.00489 -1.08481 D35 -3.14137 0.00025 0.00000 0.00362 0.00362 -3.13776 D36 1.02606 0.00025 0.00000 0.00426 0.00425 1.03031 D37 1.04855 -0.00011 0.00000 -0.00200 -0.00199 1.04656 D38 -1.04855 0.00011 0.00000 0.00200 0.00199 -1.04656 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -3.10861 -0.00038 0.00000 -0.00588 -0.00588 -3.11449 D41 1.07746 -0.00015 0.00000 -0.00188 -0.00189 1.07557 D42 -1.01557 -0.00027 0.00000 -0.00388 -0.00388 -1.01946 D43 -1.07746 0.00015 0.00000 0.00188 0.00189 -1.07557 D44 3.10861 0.00038 0.00000 0.00587 0.00588 3.11449 D45 1.01558 0.00027 0.00000 0.00388 0.00388 1.01946 Item Value Threshold Converged? Maximum Force 0.009088 0.000450 NO RMS Force 0.002355 0.000300 NO Maximum Displacement 0.079947 0.001800 NO RMS Displacement 0.026585 0.001200 NO Predicted change in Energy=-9.178232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.028880 -2.151214 -0.116426 2 6 0 -1.294429 -1.266737 -0.694169 3 1 0 -0.744350 -1.275488 -1.634731 4 1 0 -2.358851 -1.311186 -0.924216 5 6 0 -0.998547 0.000000 0.110420 6 6 0 0.475585 0.000002 0.630822 7 1 0 0.602998 -0.880016 1.263056 8 1 0 0.602998 0.880024 1.263050 9 6 0 1.525537 -0.000002 -0.472784 10 1 0 1.398568 0.876854 -1.109386 11 1 0 1.398569 -0.876863 -1.109378 12 6 0 2.932670 0.000001 0.111579 13 1 0 3.098961 -0.881362 0.732441 14 1 0 3.098960 0.881369 0.732434 15 1 0 3.682320 -0.000002 -0.679537 16 6 0 -1.294430 1.266733 -0.694176 17 1 0 -0.744350 1.275479 -1.634738 18 1 0 -1.028881 2.151213 -0.116437 19 1 0 -2.358851 1.311180 -0.924224 20 8 0 -1.704474 0.000003 1.285488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089313 0.000000 3 H 1.775698 1.089643 0.000000 4 H 1.768331 1.089904 1.764290 0.000000 5 C 2.163354 1.529553 2.176474 2.154092 0.000000 6 C 2.729382 2.548172 2.871907 3.488752 1.563292 7 H 2.486350 2.753273 3.220079 3.707103 2.160542 8 H 3.708690 3.469801 3.854700 4.284633 2.160542 9 C 3.358534 3.099329 2.851205 4.124496 2.590584 10 H 4.005954 3.466932 3.082314 4.352012 2.828950 11 H 2.915893 2.752570 2.242097 3.786968 2.828950 12 C 4.513711 4.485780 4.265787 5.549079 3.931216 13 H 4.401382 4.635257 4.530990 5.719875 4.237131 14 H 5.191935 5.094254 5.002652 6.110605 4.237130 15 H 5.209627 5.135452 4.704749 6.186665 4.747056 16 C 3.476589 2.533470 2.765885 2.798496 1.529553 17 H 3.758783 2.765885 2.550967 3.130861 2.176474 18 H 4.302427 3.476589 3.758783 3.795990 2.163354 19 H 3.795989 2.798496 3.130861 2.622366 2.154092 20 O 2.655095 2.385752 3.328122 2.651457 1.370810 6 7 8 9 10 6 C 0.000000 7 H 1.091048 0.000000 8 H 1.091048 1.760040 0.000000 9 C 1.523268 2.153751 2.153751 0.000000 10 H 2.156175 3.057450 2.502277 1.090990 0.000000 11 H 2.156175 2.502276 3.057450 1.090990 1.753717 12 C 2.511350 2.743666 2.743665 1.523647 2.147811 13 H 2.769337 2.551742 3.100623 2.169107 3.061859 14 H 2.769337 3.100624 2.551741 2.169107 2.506721 15 H 3.464129 3.745707 3.745706 2.166670 2.483781 16 C 2.548172 3.469801 2.753272 3.099330 2.752570 17 H 2.871906 3.854700 3.220078 2.851206 2.242096 18 H 2.729382 3.708689 2.486349 3.358535 2.915895 19 H 3.488752 4.284633 3.707103 4.124497 3.786968 20 O 2.276235 2.469689 2.469690 3.677567 4.016611 11 12 13 14 15 11 H 0.000000 12 C 2.147811 0.000000 13 H 2.506721 1.090836 0.000000 14 H 3.061859 1.090836 1.762731 0.000000 15 H 2.483781 1.089880 1.763742 1.763742 0.000000 16 C 3.466935 4.485779 5.094254 4.635255 5.135452 17 H 3.082317 4.265787 5.002653 4.530988 4.704749 18 H 4.005957 4.513711 5.191934 4.401381 5.209627 19 H 4.352014 5.549079 6.110605 5.719874 6.186665 20 O 4.016611 4.783427 4.914841 4.914841 5.734011 16 17 18 19 20 16 C 0.000000 17 H 1.089643 0.000000 18 H 1.089313 1.775698 0.000000 19 H 1.089904 1.764290 1.768332 0.000000 20 O 2.385752 3.328122 2.655094 2.651457 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1.029530 2.151214 -0.119787 2 6 0 1.292955 1.266737 -0.698501 3 1 0 0.739425 1.275488 -1.637037 4 1 0 2.356525 1.311186 -0.932457 5 6 0 1.000030 0.000000 0.107169 6 6 0 -0.472180 -0.000002 0.632983 7 1 0 -0.597269 0.880016 1.265680 8 1 0 -0.597269 -0.880024 1.265674 9 6 0 -1.526179 0.000002 -0.466759 10 1 0 -1.401549 -0.876854 -1.103823 11 1 0 -1.401550 0.876863 -1.103816 12 6 0 -2.931155 -0.000001 0.122768 13 1 0 -3.095165 0.881362 0.744237 14 1 0 -3.095164 -0.881369 0.744230 15 1 0 -3.683707 0.000002 -0.665588 16 6 0 1.292955 -1.266733 -0.698508 17 1 0 0.739424 -1.275479 -1.637043 18 1 0 1.029530 -2.151213 -0.119798 19 1 0 2.356525 -1.311181 -0.932465 20 8 0 1.710270 -0.000004 1.279636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2497524 1.4694560 1.4677481 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 326.0128815776 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 = 326.0001897395 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.71D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf02-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001675 0.000000 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.650725958 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 -0.000041815 -0.000186960 -0.000180133 2 6 -0.000486934 -0.000539179 -0.000339924 3 1 -0.000323453 -0.000185318 -0.000006740 4 1 0.000077611 -0.000167365 -0.000107272 5 6 -0.000432915 0.000000058 0.001851115 6 6 -0.000793480 0.000000010 -0.000231301 7 1 0.000302609 0.000102140 0.000228107 8 1 0.000302608 -0.000102150 0.000228101 9 6 0.000888759 -0.000000006 0.000349461 10 1 0.000152190 -0.000156167 -0.000053167 11 1 0.000152196 0.000156180 -0.000053164 12 6 0.000399526 -0.000000023 -0.000626372 13 1 0.000094776 0.000010850 0.000063392 14 1 0.000094775 -0.000010843 0.000063384 15 1 0.000252000 0.000000006 0.000243187 16 6 -0.000486860 0.000539107 -0.000339907 17 1 -0.000323478 0.000185327 -0.000006751 18 1 -0.000041835 0.000186963 -0.000180129 19 1 0.000077591 0.000167384 -0.000107288 20 8 0.000136128 -0.000000012 -0.000794598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851115 RMS 0.000382160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153365 RMS 0.000448042 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.00D-04 DEPred=-9.18D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 5.0454D-01 2.5229D-01 Trust test= 8.71D-01 RLast= 8.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00282 0.00297 Eigenvalues --- 0.03354 0.03633 0.04114 0.04786 0.04842 Eigenvalues --- 0.05447 0.05452 0.05468 0.05481 0.05651 Eigenvalues --- 0.05655 0.06096 0.07552 0.08037 0.08481 Eigenvalues --- 0.11979 0.12322 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16134 0.18040 0.18283 0.21888 0.22045 Eigenvalues --- 0.25847 0.28300 0.28585 0.28843 0.31708 Eigenvalues --- 0.33486 0.34011 0.34019 0.34028 0.34056 Eigenvalues --- 0.34079 0.34096 0.34139 0.34158 0.34192 Eigenvalues --- 0.34216 0.34230 0.34350 0.48155 RFO step: Lambda=-6.78435822D-05 EMin= 2.29686280D-03 Quartic linear search produced a step of -0.11542. Iteration 1 RMS(Cart)= 0.01343784 RMS(Int)= 0.00008778 Iteration 2 RMS(Cart)= 0.00009308 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00005 0.00126 -0.00158 -0.00032 2.05818 R2 2.05913 -0.00016 0.00122 -0.00205 -0.00083 2.05830 R3 2.05962 -0.00005 0.00127 -0.00184 -0.00056 2.05906 R4 2.89044 0.00138 0.00282 0.00048 0.00330 2.89373 R5 2.95419 0.00181 0.00415 0.00074 0.00489 2.95908 R6 2.89044 0.00138 0.00282 0.00048 0.00330 2.89373 R7 2.59046 -0.00075 0.00201 -0.00405 -0.00204 2.58842 R8 2.06178 0.00009 0.00118 -0.00137 -0.00019 2.06159 R9 2.06178 0.00009 0.00118 -0.00137 -0.00019 2.06159 R10 2.87856 0.00142 0.00290 0.00041 0.00331 2.88187 R11 2.06167 -0.00011 0.00131 -0.00205 -0.00075 2.06092 R12 2.06167 -0.00011 0.00131 -0.00205 -0.00075 2.06092 R13 2.87928 0.00068 0.00257 -0.00141 0.00116 2.88044 R14 2.06138 0.00004 0.00135 -0.00172 -0.00037 2.06102 R15 2.06138 0.00004 0.00135 -0.00172 -0.00037 2.06102 R16 2.05958 0.00000 0.00147 -0.00198 -0.00052 2.05906 R17 2.05913 -0.00016 0.00122 -0.00205 -0.00083 2.05830 R18 2.05850 0.00005 0.00126 -0.00158 -0.00032 2.05818 R19 2.05962 -0.00005 0.00127 -0.00184 -0.00056 2.05906 A1 1.90522 -0.00026 -0.00026 -0.00055 -0.00081 1.90441 A2 1.89327 -0.00022 -0.00065 -0.00030 -0.00095 1.89231 A3 1.92441 0.00028 0.00033 0.00139 0.00172 1.92613 A4 1.88652 -0.00031 -0.00027 -0.00187 -0.00214 1.88438 A5 1.94234 0.00032 0.00070 0.00080 0.00150 1.94384 A6 1.91105 0.00016 0.00010 0.00045 0.00054 1.91159 A7 1.93641 0.00034 0.00040 0.00351 0.00391 1.94032 A8 1.95168 -0.00036 0.00036 -0.00152 -0.00118 1.95050 A9 1.92976 -0.00007 -0.00044 -0.00245 -0.00290 1.92686 A10 1.93641 0.00034 0.00040 0.00351 0.00392 1.94032 A11 1.77241 -0.00017 -0.00038 -0.00051 -0.00088 1.77153 A12 1.92975 -0.00007 -0.00044 -0.00245 -0.00290 1.92686 A13 1.87866 -0.00048 -0.00035 0.00046 0.00012 1.87877 A14 1.87866 -0.00048 -0.00035 0.00046 0.00012 1.87877 A15 1.99192 0.00215 0.00154 0.00806 0.00959 2.00151 A16 1.87670 0.00017 -0.00064 -0.00350 -0.00414 1.87255 A17 1.91700 -0.00072 -0.00017 -0.00300 -0.00319 1.91382 A18 1.91700 -0.00072 -0.00017 -0.00300 -0.00319 1.91382 A19 1.92041 -0.00007 0.00028 0.00020 0.00048 1.92089 A20 1.92041 -0.00007 0.00028 0.00020 0.00048 1.92089 A21 1.93767 0.00059 0.00053 0.00212 0.00264 1.94032 A22 1.86707 0.00003 -0.00040 -0.00088 -0.00128 1.86579 A23 1.90845 -0.00026 -0.00037 -0.00088 -0.00125 1.90719 A24 1.90845 -0.00026 -0.00037 -0.00088 -0.00125 1.90719 A25 1.93807 0.00003 0.00051 -0.00070 -0.00018 1.93789 A26 1.93807 0.00003 0.00051 -0.00070 -0.00018 1.93789 A27 1.93567 0.00048 -0.00012 0.00314 0.00302 1.93869 A28 1.88141 -0.00011 -0.00018 -0.00101 -0.00119 1.88021 A29 1.88418 -0.00023 -0.00039 -0.00042 -0.00080 1.88338 A30 1.88418 -0.00023 -0.00039 -0.00042 -0.00080 1.88338 A31 1.94234 0.00032 0.00070 0.00080 0.00150 1.94384 A32 1.92441 0.00028 0.00033 0.00139 0.00172 1.92613 A33 1.91105 0.00016 0.00010 0.00045 0.00054 1.91159 A34 1.90522 -0.00026 -0.00026 -0.00055 -0.00081 1.90441 A35 1.88652 -0.00031 -0.00027 -0.00187 -0.00214 1.88438 A36 1.89327 -0.00022 -0.00065 -0.00030 -0.00095 1.89231 D1 0.92077 -0.00017 0.00005 -0.01710 -0.01705 0.90372 D2 3.09281 0.00027 0.00115 -0.01101 -0.00986 3.08296 D3 -1.03190 -0.00012 0.00053 -0.01707 -0.01654 -1.04844 D4 -1.19609 -0.00025 -0.00032 -0.01788 -0.01820 -1.21429 D5 0.97596 0.00019 0.00078 -0.01178 -0.01101 0.96495 D6 3.13443 -0.00021 0.00016 -0.01785 -0.01769 3.11675 D7 3.00255 -0.00017 -0.00049 -0.01635 -0.01683 2.98572 D8 -1.10859 0.00027 0.00062 -0.01025 -0.00964 -1.11823 D9 1.04989 -0.00013 -0.00001 -0.01631 -0.01632 1.03357 D10 -1.04211 -0.00013 -0.00001 -0.00021 -0.00022 -1.04233 D11 -3.06039 0.00016 0.00108 0.00340 0.00449 -3.05591 D12 1.09034 0.00002 0.00053 0.00159 0.00213 1.09248 D13 3.06039 -0.00016 -0.00108 -0.00340 -0.00449 3.05590 D14 1.04211 0.00013 0.00001 0.00021 0.00022 1.04233 D15 -1.09034 -0.00002 -0.00053 -0.00159 -0.00213 -1.09248 D16 1.00914 -0.00014 -0.00055 -0.00180 -0.00235 1.00679 D17 -1.00914 0.00014 0.00055 0.00180 0.00235 -1.00679 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.97596 -0.00019 -0.00078 0.01178 0.01101 -0.96495 D20 -3.09281 -0.00027 -0.00115 0.01101 0.00986 -3.08296 D21 1.10859 -0.00027 -0.00062 0.01025 0.00964 1.11823 D22 1.19609 0.00025 0.00032 0.01788 0.01820 1.21429 D23 -0.92077 0.00017 -0.00005 0.01710 0.01705 -0.90372 D24 -3.00255 0.00017 0.00049 0.01635 0.01683 -2.98572 D25 -3.13443 0.00021 -0.00016 0.01785 0.01769 -3.11675 D26 1.03190 0.00012 -0.00053 0.01707 0.01654 1.04843 D27 -1.04989 0.00013 0.00001 0.01631 0.01632 -1.03357 D28 1.02647 -0.00002 -0.00007 -0.00042 -0.00049 1.02598 D29 -1.02647 0.00002 0.00007 0.00042 0.00049 -1.02598 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.13776 0.00031 0.00042 0.00352 0.00393 -3.14150 D32 1.08481 0.00035 0.00056 0.00435 0.00491 1.08972 D33 -1.03031 0.00033 0.00049 0.00394 0.00442 -1.02589 D34 -1.08481 -0.00035 -0.00056 -0.00435 -0.00491 -1.08972 D35 -3.13776 -0.00031 -0.00042 -0.00352 -0.00393 3.14150 D36 1.03031 -0.00033 -0.00049 -0.00394 -0.00442 1.02589 D37 1.04656 -0.00005 0.00023 -0.00110 -0.00087 1.04569 D38 -1.04656 0.00005 -0.00023 0.00110 0.00087 -1.04569 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -3.11449 0.00008 0.00068 -0.00007 0.00061 -3.11388 D41 1.07557 0.00017 0.00022 0.00214 0.00236 1.07793 D42 -1.01946 0.00013 0.00045 0.00103 0.00148 -1.01798 D43 -1.07557 -0.00017 -0.00022 -0.00214 -0.00236 -1.07793 D44 3.11449 -0.00008 -0.00068 0.00007 -0.00061 3.11388 D45 1.01946 -0.00013 -0.00045 -0.00104 -0.00148 1.01798 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.053790 0.001800 NO RMS Displacement 0.013435 0.001200 NO Predicted change in Energy=-4.829967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.024405 -2.153172 -0.127342 2 6 0 -1.304093 -1.267677 -0.696469 3 1 0 -0.772814 -1.272294 -1.647303 4 1 0 -2.371854 -1.317264 -0.907819 5 6 0 -0.999667 0.000000 0.106770 6 6 0 0.478004 0.000002 0.624910 7 1 0 0.606176 -0.878597 1.258788 8 1 0 0.606176 0.878605 1.258782 9 6 0 1.537398 -0.000002 -0.472073 10 1 0 1.415339 0.876121 -1.109966 11 1 0 1.415340 -0.876130 -1.109959 12 6 0 2.942254 0.000001 0.119324 13 1 0 3.105030 -0.880822 0.741543 14 1 0 3.105029 0.880829 0.741535 15 1 0 3.697901 -0.000002 -0.665685 16 6 0 -1.304093 1.267673 -0.696476 17 1 0 -0.772814 1.272285 -1.647310 18 1 0 -1.024406 2.153171 -0.127354 19 1 0 -2.371854 1.317258 -0.907826 20 8 0 -1.701525 0.000003 1.283018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089143 0.000000 3 H 1.774691 1.089203 0.000000 4 H 1.767344 1.089606 1.762324 0.000000 5 C 2.166004 1.531297 2.178753 2.155799 0.000000 6 C 2.731167 2.555175 2.888985 3.493728 1.565880 7 H 2.490923 2.761076 3.240676 3.708811 2.162825 8 H 3.711039 3.475437 3.869536 4.287734 2.162825 9 C 3.364196 3.119523 2.887381 4.148168 2.602260 10 H 4.011797 3.487429 3.113267 4.381168 2.842585 11 H 2.923821 2.778416 2.287729 3.818153 2.842585 12 C 4.520108 4.505994 4.305977 5.570453 3.941941 13 H 4.407501 4.653804 4.571379 5.736473 4.245859 14 H 5.197339 5.111192 5.037872 6.127661 4.245859 15 H 5.217866 5.160222 4.750747 6.215765 4.760655 16 C 3.479126 2.535349 2.763650 2.804759 1.531298 17 H 3.755976 2.763650 2.544578 3.132018 2.178753 18 H 4.306344 3.479126 3.755976 3.803769 2.166004 19 H 3.803769 2.804759 3.132017 2.634522 2.155799 20 O 2.661536 2.383974 3.326864 2.642782 1.369732 6 7 8 9 10 6 C 0.000000 7 H 1.090947 0.000000 8 H 1.090947 1.757202 0.000000 9 C 1.525021 2.152901 2.152901 0.000000 10 H 2.157771 3.056922 2.503142 1.090595 0.000000 11 H 2.157771 2.503141 3.056922 1.090595 1.752251 12 C 2.515581 2.743642 2.743642 1.524261 2.147139 13 H 2.773215 2.551826 3.099579 2.169372 3.061043 14 H 2.773215 3.099580 2.551826 2.169372 2.506617 15 H 3.468916 3.746237 3.746237 2.169161 2.484968 16 C 2.555175 3.475437 2.761075 3.119524 2.778417 17 H 2.888985 3.869537 3.240674 2.887382 2.287728 18 H 2.731167 3.711038 2.490922 3.364198 2.923823 19 H 3.493728 4.287734 3.708810 4.148169 3.818154 20 O 2.276720 2.469415 2.469416 3.683879 4.026015 11 12 13 14 15 11 H 0.000000 12 C 2.147139 0.000000 13 H 2.506617 1.090642 0.000000 14 H 3.061043 1.090642 1.761650 0.000000 15 H 2.484968 1.089606 1.762847 1.762847 0.000000 16 C 3.487431 4.505994 5.111193 4.653803 5.160223 17 H 3.113270 4.305976 5.037872 4.571377 4.750747 18 H 4.011800 4.520109 5.197339 4.407500 5.217868 19 H 4.381170 5.570453 6.127661 5.736472 6.215765 20 O 4.026015 4.787366 4.916505 4.916505 5.740318 16 17 18 19 20 16 C 0.000000 17 H 1.089203 0.000000 18 H 1.089143 1.774691 0.000000 19 H 1.089606 1.762324 1.767344 0.000000 20 O 2.383974 3.326864 2.661536 2.642782 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1.026150 2.153172 -0.126117 2 6 0 1.305838 1.267677 -0.695243 3 1 0 0.774559 1.272294 -1.646078 4 1 0 2.373599 1.317264 -0.906593 5 6 0 1.001412 0.000000 0.107995 6 6 0 -0.476259 -0.000002 0.626136 7 1 0 -0.604431 0.878596 1.260014 8 1 0 -0.604431 -0.878605 1.260008 9 6 0 -1.535653 0.000002 -0.470847 10 1 0 -1.413595 -0.876121 -1.108740 11 1 0 -1.413595 0.876130 -1.108733 12 6 0 -2.940509 -0.000001 0.120549 13 1 0 -3.103285 0.880822 0.742768 14 1 0 -3.103284 -0.880829 0.742761 15 1 0 -3.696156 0.000002 -0.664459 16 6 0 1.305838 -1.267673 -0.695250 17 1 0 0.774559 -1.272285 -1.646084 18 1 0 1.026151 -2.153171 -0.126128 19 1 0 2.373599 -1.317258 -0.906601 20 8 0 1.703270 -0.000004 1.284243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2479374 1.4604138 1.4591901 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 325.5377181327 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 = 325.5250532418 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.72D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf02-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001583 0.000000 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.650757148 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 0.000000713 -0.000177763 0.000035383 2 6 0.000258845 -0.000096876 -0.000083596 3 1 0.000205584 -0.000076017 -0.000217568 4 1 -0.000142677 0.000056873 -0.000005261 5 6 0.000051197 0.000000018 0.000638072 6 6 -0.000312412 -0.000000012 -0.000336631 7 1 -0.000016087 -0.000158880 0.000155122 8 1 -0.000016084 0.000158891 0.000155127 9 6 -0.000068991 0.000000000 -0.000006186 10 1 -0.000158757 0.000197888 -0.000238951 11 1 -0.000158756 -0.000197888 -0.000238947 12 6 -0.000174117 -0.000000003 0.000021771 13 1 0.000084116 -0.000153408 0.000138578 14 1 0.000084115 0.000153411 0.000138577 15 1 0.000064409 0.000000000 -0.000102483 16 6 0.000258858 0.000096853 -0.000083576 17 1 0.000205586 0.000076017 -0.000217578 18 1 0.000000708 0.000177762 0.000035379 19 1 -0.000142685 -0.000056866 -0.000005264 20 8 -0.000023564 0.000000000 0.000218030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638072 RMS 0.000164881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807919 RMS 0.000172830 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.12D-05 DEPred=-4.83D-05 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 5.0454D-01 2.0410D-01 Trust test= 6.46D-01 RLast= 6.80D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00251 0.00282 0.00297 Eigenvalues --- 0.03297 0.03616 0.04344 0.04794 0.04984 Eigenvalues --- 0.05430 0.05431 0.05461 0.05471 0.05641 Eigenvalues --- 0.05645 0.06157 0.07534 0.08116 0.08585 Eigenvalues --- 0.12000 0.12393 0.15700 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16091 0.18072 0.18507 0.21879 0.23098 Eigenvalues --- 0.27708 0.28300 0.28374 0.28949 0.32393 Eigenvalues --- 0.33935 0.34011 0.34019 0.34022 0.34079 Eigenvalues --- 0.34083 0.34113 0.34157 0.34158 0.34216 Eigenvalues --- 0.34230 0.34244 0.35552 0.47982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.92356239D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74946 0.25054 Iteration 1 RMS(Cart)= 0.00510900 RMS(Int)= 0.00001883 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05818 0.00016 0.00008 0.00033 0.00041 2.05859 R2 2.05830 0.00029 0.00021 0.00043 0.00063 2.05893 R3 2.05906 0.00014 0.00014 0.00020 0.00034 2.05939 R4 2.89373 0.00032 -0.00083 0.00208 0.00125 2.89499 R5 2.95908 -0.00074 -0.00122 -0.00021 -0.00144 2.95764 R6 2.89373 0.00032 -0.00083 0.00208 0.00125 2.89499 R7 2.58842 0.00020 0.00051 -0.00023 0.00028 2.58870 R8 2.06159 0.00022 0.00005 0.00047 0.00052 2.06211 R9 2.06159 0.00022 0.00005 0.00047 0.00052 2.06211 R10 2.88187 -0.00002 -0.00083 0.00122 0.00039 2.88226 R11 2.06092 0.00032 0.00019 0.00051 0.00070 2.06163 R12 2.06092 0.00032 0.00019 0.00051 0.00070 2.06163 R13 2.88044 0.00013 -0.00029 0.00088 0.00059 2.88103 R14 2.06102 0.00022 0.00009 0.00043 0.00052 2.06154 R15 2.06102 0.00022 0.00009 0.00043 0.00052 2.06154 R16 2.05906 0.00012 0.00013 0.00018 0.00031 2.05937 R17 2.05830 0.00029 0.00021 0.00043 0.00063 2.05893 R18 2.05818 0.00016 0.00008 0.00033 0.00041 2.05859 R19 2.05906 0.00014 0.00014 0.00020 0.00034 2.05939 A1 1.90441 -0.00008 0.00020 -0.00063 -0.00043 1.90398 A2 1.89231 -0.00001 0.00024 -0.00045 -0.00021 1.89210 A3 1.92613 0.00011 -0.00043 0.00105 0.00062 1.92675 A4 1.88438 0.00004 0.00054 -0.00047 0.00007 1.88445 A5 1.94384 0.00005 -0.00038 0.00077 0.00040 1.94424 A6 1.91159 -0.00012 -0.00014 -0.00034 -0.00047 1.91112 A7 1.94032 -0.00019 -0.00098 -0.00071 -0.00169 1.93863 A8 1.95050 0.00015 0.00029 -0.00052 -0.00023 1.95028 A9 1.92686 0.00004 0.00073 0.00057 0.00130 1.92816 A10 1.94032 -0.00019 -0.00098 -0.00071 -0.00169 1.93863 A11 1.77153 0.00015 0.00022 0.00094 0.00116 1.77269 A12 1.92686 0.00004 0.00073 0.00058 0.00130 1.92816 A13 1.87877 0.00022 -0.00003 0.00043 0.00040 1.87917 A14 1.87877 0.00022 -0.00003 0.00043 0.00040 1.87917 A15 2.00151 -0.00081 -0.00240 0.00037 -0.00203 1.99948 A16 1.87255 -0.00013 0.00104 -0.00109 -0.00005 1.87250 A17 1.91382 0.00026 0.00080 -0.00011 0.00069 1.91451 A18 1.91382 0.00026 0.00080 -0.00011 0.00069 1.91451 A19 1.92089 -0.00001 -0.00012 -0.00015 -0.00027 1.92062 A20 1.92089 -0.00001 -0.00012 -0.00015 -0.00027 1.92062 A21 1.94032 -0.00014 -0.00066 0.00058 -0.00009 1.94023 A22 1.86579 -0.00007 0.00032 -0.00109 -0.00077 1.86502 A23 1.90719 0.00012 0.00031 0.00037 0.00069 1.90788 A24 1.90719 0.00012 0.00031 0.00037 0.00069 1.90788 A25 1.93789 0.00008 0.00005 0.00035 0.00040 1.93829 A26 1.93789 0.00008 0.00005 0.00035 0.00040 1.93829 A27 1.93869 -0.00006 -0.00076 0.00062 -0.00014 1.93855 A28 1.88021 -0.00007 0.00030 -0.00058 -0.00028 1.87993 A29 1.88338 -0.00001 0.00020 -0.00041 -0.00021 1.88317 A30 1.88338 -0.00001 0.00020 -0.00041 -0.00021 1.88317 A31 1.94384 0.00005 -0.00038 0.00077 0.00040 1.94424 A32 1.92613 0.00011 -0.00043 0.00105 0.00062 1.92675 A33 1.91159 -0.00011 -0.00014 -0.00034 -0.00047 1.91112 A34 1.90441 -0.00008 0.00020 -0.00063 -0.00043 1.90398 A35 1.88438 0.00004 0.00054 -0.00047 0.00007 1.88445 A36 1.89231 -0.00001 0.00024 -0.00045 -0.00021 1.89210 D1 0.90372 0.00016 0.00427 0.00530 0.00957 0.91329 D2 3.08296 -0.00013 0.00247 0.00344 0.00591 3.08887 D3 -1.04844 0.00006 0.00414 0.00423 0.00837 -1.04006 D4 -1.21429 0.00016 0.00456 0.00486 0.00942 -1.20487 D5 0.96495 -0.00013 0.00276 0.00300 0.00576 0.97071 D6 3.11675 0.00006 0.00443 0.00379 0.00822 3.12496 D7 2.98572 0.00015 0.00422 0.00518 0.00939 2.99511 D8 -1.11823 -0.00014 0.00241 0.00332 0.00574 -1.11249 D9 1.03357 0.00005 0.00409 0.00411 0.00819 1.04176 D10 -1.04233 -0.00001 0.00006 -0.00129 -0.00124 -1.04356 D11 -3.05591 -0.00008 -0.00112 -0.00045 -0.00158 -3.05748 D12 1.09248 -0.00005 -0.00053 -0.00087 -0.00141 1.09107 D13 3.05590 0.00008 0.00112 0.00045 0.00158 3.05748 D14 1.04233 0.00001 -0.00006 0.00129 0.00124 1.04356 D15 -1.09248 0.00005 0.00053 0.00087 0.00141 -1.09107 D16 1.00679 0.00003 0.00059 -0.00042 0.00017 1.00696 D17 -1.00679 -0.00003 -0.00059 0.00042 -0.00017 -1.00696 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.96495 0.00013 -0.00276 -0.00300 -0.00576 -0.97071 D20 -3.08296 0.00013 -0.00247 -0.00344 -0.00591 -3.08887 D21 1.11823 0.00014 -0.00241 -0.00332 -0.00574 1.11249 D22 1.21429 -0.00016 -0.00456 -0.00486 -0.00942 1.20487 D23 -0.90372 -0.00016 -0.00427 -0.00530 -0.00957 -0.91329 D24 -2.98572 -0.00015 -0.00422 -0.00518 -0.00939 -2.99511 D25 -3.11675 -0.00006 -0.00443 -0.00379 -0.00822 -3.12497 D26 1.04843 -0.00006 -0.00414 -0.00423 -0.00837 1.04006 D27 -1.03357 -0.00005 -0.00409 -0.00411 -0.00819 -1.04176 D28 1.02598 -0.00005 0.00012 -0.00075 -0.00063 1.02535 D29 -1.02598 0.00005 -0.00012 0.00075 0.00063 -1.02535 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14150 -0.00012 -0.00098 -0.00002 -0.00100 3.14068 D32 1.08972 -0.00002 -0.00123 0.00148 0.00026 1.08997 D33 -1.02589 -0.00007 -0.00111 0.00073 -0.00037 -1.02627 D34 -1.08972 0.00002 0.00123 -0.00148 -0.00026 -1.08998 D35 3.14150 0.00012 0.00098 0.00002 0.00100 -3.14068 D36 1.02589 0.00007 0.00111 -0.00073 0.00037 1.02626 D37 1.04569 0.00001 0.00022 -0.00013 0.00009 1.04578 D38 -1.04569 -0.00001 -0.00022 0.00013 -0.00009 -1.04578 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -3.11388 -0.00001 -0.00015 0.00031 0.00016 -3.11372 D41 1.07793 -0.00003 -0.00059 0.00057 -0.00002 1.07791 D42 -1.01798 -0.00002 -0.00037 0.00044 0.00007 -1.01791 D43 -1.07793 0.00003 0.00059 -0.00057 0.00002 -1.07791 D44 3.11388 0.00001 0.00015 -0.00031 -0.00016 3.11372 D45 1.01798 0.00002 0.00037 -0.00044 -0.00007 1.01791 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.019715 0.001800 NO RMS Displacement 0.005111 0.001200 NO Predicted change in Energy=-7.663789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.029807 -2.154451 -0.123464 2 6 0 -1.301659 -1.268129 -0.695505 3 1 0 -0.762381 -1.275753 -1.642192 4 1 0 -2.367991 -1.314244 -0.915597 5 6 0 -1.000022 0.000000 0.109335 6 6 0 0.476989 0.000002 0.627055 7 1 0 0.605732 -0.878802 1.261009 8 1 0 0.605732 0.878810 1.261003 9 6 0 1.534172 -0.000002 -0.472346 10 1 0 1.410079 0.876170 -1.110414 11 1 0 1.410080 -0.876179 -1.110407 12 6 0 2.940532 0.000001 0.116278 13 1 0 3.105065 -0.880954 0.738332 14 1 0 3.105064 0.880961 0.738325 15 1 0 3.694568 -0.000002 -0.670508 16 6 0 -1.301659 1.268125 -0.695512 17 1 0 -0.762381 1.275744 -1.642198 18 1 0 -1.029808 2.154450 -0.123476 19 1 0 -2.367991 1.314238 -0.915605 20 8 0 -1.703189 0.000003 1.284975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089358 0.000000 3 H 1.774869 1.089538 0.000000 4 H 1.767529 1.089785 1.762783 0.000000 5 C 2.167197 1.531961 2.179877 2.156169 0.000000 6 C 2.734114 2.553607 2.883239 3.492983 1.565118 7 H 2.493799 2.760011 3.233864 3.710829 2.162658 8 H 3.713813 3.474969 3.865542 4.288368 2.162658 9 C 3.367099 3.114463 2.875802 4.141326 2.600094 10 H 4.013948 3.481909 3.103731 4.371462 2.839727 11 H 2.925933 2.771154 2.272013 3.808369 2.839727 12 C 4.523574 4.501480 4.293172 5.565287 3.940559 13 H 4.411536 4.650269 4.558497 5.733895 4.245403 14 H 5.201304 5.108196 5.027465 6.124436 4.245403 15 H 5.221171 5.154712 4.736676 6.208214 4.758921 16 C 3.480685 2.536253 2.767370 2.802522 1.531961 17 H 3.760892 2.767370 2.551497 3.132726 2.179877 18 H 4.308901 3.480685 3.760892 3.801319 2.167197 19 H 3.801319 2.802522 3.132725 2.628482 2.156169 20 O 2.660605 2.385726 3.328810 2.647967 1.369881 6 7 8 9 10 6 C 0.000000 7 H 1.091223 0.000000 8 H 1.091223 1.757612 0.000000 9 C 1.525228 2.153790 2.153790 0.000000 10 H 2.158038 3.057867 2.504117 1.090966 0.000000 11 H 2.158038 2.504116 3.057867 1.090966 1.752349 12 C 2.515936 2.744812 2.744812 1.524574 2.148192 13 H 2.774031 2.553402 3.101068 2.170144 3.062405 14 H 2.774031 3.101069 2.553402 2.170144 2.508153 15 H 3.469364 3.747527 3.747527 2.169465 2.485977 16 C 2.553607 3.474969 2.760010 3.114464 2.771155 17 H 2.883239 3.865542 3.233862 2.875802 2.272012 18 H 2.734114 3.713813 2.493798 3.367101 2.925935 19 H 3.492983 4.288368 3.710828 4.141326 3.808369 20 O 2.277287 2.470625 2.470625 3.683569 4.024674 11 12 13 14 15 11 H 0.000000 12 C 2.148192 0.000000 13 H 2.508153 1.090919 0.000000 14 H 3.062405 1.090919 1.761915 0.000000 15 H 2.485977 1.089772 1.763072 1.763072 0.000000 16 C 3.481911 4.501480 5.108196 4.650268 5.154712 17 H 3.103734 4.293172 5.027466 4.558495 4.736677 18 H 4.013951 4.523575 5.201304 4.411535 5.221172 19 H 4.371464 5.565287 6.124436 5.733895 6.208214 20 O 4.024673 4.788527 4.918761 4.918761 5.741053 16 17 18 19 20 16 C 0.000000 17 H 1.089538 0.000000 18 H 1.089358 1.774869 0.000000 19 H 1.089785 1.762783 1.767529 0.000000 20 O 2.385726 3.328810 2.660605 2.647967 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1.031029 2.154451 -0.124366 2 6 0 1.301996 1.268128 -0.696826 3 1 0 0.761255 1.275752 -1.642678 4 1 0 2.367987 1.314243 -0.918567 5 6 0 1.001604 0.000000 0.108481 6 6 0 -0.474604 -0.000002 0.628484 7 1 0 -0.602366 0.878803 1.262635 8 1 0 -0.602366 -0.878810 1.262630 9 6 0 -1.533486 0.000002 -0.469282 10 1 0 -1.410380 -0.876171 -1.107540 11 1 0 -1.410381 0.876178 -1.107534 12 6 0 -2.938934 -0.000001 0.121517 13 1 0 -3.102505 0.880955 0.743824 14 1 0 -3.102504 -0.880961 0.743818 15 1 0 -3.694186 0.000002 -0.664103 16 6 0 1.301997 -1.268125 -0.696831 17 1 0 0.761255 -1.275745 -1.642683 18 1 0 1.031030 -2.154450 -0.124375 19 1 0 2.367987 -1.314239 -0.918573 20 8 0 1.706588 -0.000003 1.283032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2444022 1.4618852 1.4605931 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 325.5562775123 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 = 325.5436089475 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.73D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf02-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000623 0.000000 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.650764503 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 0.000022313 0.000007947 0.000029846 2 6 -0.000004407 0.000031046 -0.000044932 3 1 0.000009590 0.000013856 -0.000012699 4 1 -0.000042440 0.000005537 -0.000001354 5 6 0.000001979 0.000000011 0.000314278 6 6 -0.000049701 -0.000000004 -0.000099001 7 1 0.000016944 -0.000022374 0.000026704 8 1 0.000016945 0.000022376 0.000026704 9 6 0.000078882 0.000000000 0.000041932 10 1 -0.000005147 0.000016386 -0.000017959 11 1 -0.000005148 -0.000016387 -0.000017959 12 6 -0.000129465 0.000000000 -0.000008388 13 1 0.000006179 -0.000022789 0.000019601 14 1 0.000006179 0.000022789 0.000019601 15 1 -0.000002216 0.000000000 -0.000027549 16 6 -0.000004403 -0.000031059 -0.000044925 17 1 0.000009592 -0.000013856 -0.000012700 18 1 0.000022312 -0.000007945 0.000029845 19 1 -0.000042441 -0.000005535 -0.000001356 20 8 0.000094454 -0.000000001 -0.000219689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314278 RMS 0.000059637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237178 RMS 0.000033243 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.35D-06 DEPred=-7.66D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 5.0454D-01 1.0364D-01 Trust test= 9.60D-01 RLast= 3.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00266 0.00282 0.00297 Eigenvalues --- 0.03307 0.03615 0.04160 0.04797 0.04983 Eigenvalues --- 0.05425 0.05429 0.05460 0.05463 0.05639 Eigenvalues --- 0.05646 0.06171 0.07532 0.08102 0.08564 Eigenvalues --- 0.12000 0.12379 0.15848 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.16098 0.18050 0.18616 0.21887 0.23058 Eigenvalues --- 0.27251 0.28300 0.28380 0.29480 0.32825 Eigenvalues --- 0.33155 0.34004 0.34011 0.34019 0.34040 Eigenvalues --- 0.34079 0.34102 0.34121 0.34158 0.34216 Eigenvalues --- 0.34230 0.34265 0.34706 0.48519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.98029618D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92882 0.04963 0.02155 Iteration 1 RMS(Cart)= 0.00057557 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 0.00001 -0.00002 0.00007 0.00005 2.05864 R2 2.05893 0.00002 -0.00003 0.00009 0.00006 2.05899 R3 2.05939 0.00004 -0.00001 0.00013 0.00012 2.05951 R4 2.89499 -0.00003 -0.00016 0.00014 -0.00002 2.89497 R5 2.95764 -0.00007 0.00000 -0.00033 -0.00033 2.95732 R6 2.89499 -0.00003 -0.00016 0.00014 -0.00002 2.89497 R7 2.58870 -0.00024 0.00002 -0.00050 -0.00047 2.58823 R8 2.06211 0.00004 -0.00003 0.00015 0.00012 2.06223 R9 2.06211 0.00004 -0.00003 0.00015 0.00012 2.06223 R10 2.88226 -0.00004 -0.00010 -0.00001 -0.00011 2.88216 R11 2.06163 0.00002 -0.00003 0.00012 0.00009 2.06171 R12 2.06163 0.00002 -0.00003 0.00012 0.00009 2.06171 R13 2.88103 -0.00011 -0.00007 -0.00026 -0.00032 2.88070 R14 2.06154 0.00003 -0.00003 0.00013 0.00010 2.06164 R15 2.06154 0.00003 -0.00003 0.00013 0.00010 2.06164 R16 2.05937 0.00002 -0.00001 0.00006 0.00005 2.05942 R17 2.05893 0.00002 -0.00003 0.00009 0.00006 2.05899 R18 2.05859 0.00001 -0.00002 0.00007 0.00005 2.05864 R19 2.05939 0.00004 -0.00001 0.00013 0.00012 2.05951 A1 1.90398 0.00002 0.00005 0.00002 0.00007 1.90405 A2 1.89210 0.00002 0.00004 0.00009 0.00013 1.89223 A3 1.92675 -0.00004 -0.00008 -0.00015 -0.00023 1.92652 A4 1.88445 0.00001 0.00004 0.00004 0.00009 1.88453 A5 1.94424 -0.00001 -0.00006 0.00003 -0.00003 1.94421 A6 1.91112 0.00000 0.00002 -0.00003 -0.00001 1.91111 A7 1.93863 0.00002 0.00004 -0.00001 0.00003 1.93866 A8 1.95028 -0.00005 0.00004 -0.00049 -0.00045 1.94983 A9 1.92816 0.00001 -0.00003 0.00011 0.00008 1.92824 A10 1.93863 0.00002 0.00004 -0.00001 0.00003 1.93866 A11 1.77269 0.00000 -0.00006 0.00038 0.00032 1.77301 A12 1.92816 0.00001 -0.00003 0.00011 0.00008 1.92824 A13 1.87917 0.00001 -0.00003 0.00015 0.00012 1.87929 A14 1.87917 0.00001 -0.00003 0.00015 0.00012 1.87929 A15 1.99948 0.00000 -0.00006 0.00008 0.00002 1.99950 A16 1.87250 -0.00001 0.00009 -0.00024 -0.00015 1.87235 A17 1.91451 -0.00001 0.00002 -0.00007 -0.00005 1.91445 A18 1.91451 -0.00001 0.00002 -0.00007 -0.00005 1.91445 A19 1.92062 0.00002 0.00001 0.00005 0.00006 1.92068 A20 1.92062 0.00002 0.00001 0.00005 0.00006 1.92068 A21 1.94023 -0.00007 -0.00005 -0.00026 -0.00031 1.93992 A22 1.86502 -0.00001 0.00008 -0.00012 -0.00004 1.86498 A23 1.90788 0.00002 -0.00002 0.00014 0.00012 1.90800 A24 1.90788 0.00002 -0.00002 0.00014 0.00012 1.90800 A25 1.93829 0.00001 -0.00002 0.00009 0.00007 1.93836 A26 1.93829 0.00001 -0.00002 0.00009 0.00007 1.93836 A27 1.93855 -0.00003 -0.00006 -0.00012 -0.00017 1.93838 A28 1.87993 0.00000 0.00005 -0.00007 -0.00002 1.87991 A29 1.88317 0.00001 0.00003 0.00000 0.00003 1.88320 A30 1.88317 0.00001 0.00003 0.00000 0.00003 1.88320 A31 1.94424 -0.00001 -0.00006 0.00003 -0.00003 1.94421 A32 1.92675 -0.00004 -0.00008 -0.00015 -0.00023 1.92652 A33 1.91112 0.00000 0.00002 -0.00003 -0.00001 1.91111 A34 1.90398 0.00002 0.00005 0.00002 0.00007 1.90405 A35 1.88445 0.00001 0.00004 0.00004 0.00009 1.88453 A36 1.89210 0.00002 0.00004 0.00009 0.00013 1.89223 D1 0.91329 0.00000 -0.00031 -0.00061 -0.00093 0.91236 D2 3.08887 0.00000 -0.00021 -0.00100 -0.00121 3.08766 D3 -1.04006 -0.00002 -0.00024 -0.00113 -0.00137 -1.04143 D4 -1.20487 0.00001 -0.00028 -0.00056 -0.00083 -1.20570 D5 0.97071 0.00001 -0.00017 -0.00094 -0.00112 0.96960 D6 3.12496 -0.00001 -0.00020 -0.00107 -0.00128 3.12369 D7 2.99511 0.00000 -0.00031 -0.00061 -0.00092 2.99419 D8 -1.11249 0.00000 -0.00020 -0.00100 -0.00120 -1.11369 D9 1.04176 -0.00002 -0.00023 -0.00113 -0.00136 1.04040 D10 -1.04356 -0.00002 0.00009 -0.00040 -0.00030 -1.04387 D11 -3.05748 -0.00002 0.00002 -0.00026 -0.00024 -3.05772 D12 1.09107 -0.00002 0.00005 -0.00033 -0.00027 1.09080 D13 3.05748 0.00002 -0.00002 0.00026 0.00024 3.05772 D14 1.04356 0.00002 -0.00009 0.00040 0.00030 1.04387 D15 -1.09107 0.00002 -0.00005 0.00033 0.00027 -1.09080 D16 1.00696 0.00000 0.00004 -0.00007 -0.00003 1.00693 D17 -1.00696 0.00000 -0.00004 0.00007 0.00003 -1.00693 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.97071 -0.00001 0.00017 0.00094 0.00112 -0.96960 D20 -3.08887 0.00000 0.00021 0.00100 0.00121 -3.08766 D21 1.11249 0.00000 0.00020 0.00100 0.00120 1.11369 D22 1.20487 -0.00001 0.00028 0.00056 0.00083 1.20570 D23 -0.91329 0.00000 0.00031 0.00061 0.00093 -0.91236 D24 -2.99511 0.00000 0.00031 0.00061 0.00092 -2.99419 D25 -3.12497 0.00001 0.00020 0.00107 0.00128 -3.12369 D26 1.04006 0.00002 0.00024 0.00113 0.00137 1.04143 D27 -1.04176 0.00002 0.00023 0.00113 0.00136 -1.04040 D28 1.02535 0.00000 0.00006 -0.00004 0.00001 1.02537 D29 -1.02535 0.00000 -0.00006 0.00004 -0.00001 -1.02537 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14068 0.00001 -0.00001 0.00015 0.00014 3.14082 D32 1.08997 0.00000 -0.00012 0.00023 0.00011 1.09008 D33 -1.02627 0.00001 -0.00007 0.00019 0.00012 -1.02614 D34 -1.08998 0.00000 0.00012 -0.00023 -0.00011 -1.09008 D35 -3.14068 -0.00001 0.00001 -0.00015 -0.00014 -3.14082 D36 1.02626 -0.00001 0.00007 -0.00019 -0.00012 1.02614 D37 1.04578 0.00000 0.00001 0.00002 0.00003 1.04581 D38 -1.04578 0.00000 -0.00001 -0.00002 -0.00003 -1.04581 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -3.11372 0.00000 -0.00002 0.00001 -0.00001 -3.11373 D41 1.07791 -0.00001 -0.00005 -0.00003 -0.00008 1.07783 D42 -1.01791 0.00000 -0.00004 -0.00001 -0.00004 -1.01795 D43 -1.07791 0.00001 0.00005 0.00003 0.00008 -1.07783 D44 3.11372 0.00000 0.00002 -0.00001 0.00001 3.11373 D45 1.01791 0.00000 0.00004 0.00001 0.00004 1.01795 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002297 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-2.253106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.028591 -2.154229 -0.124009 2 6 0 -1.301517 -1.267929 -0.695622 3 1 0 -0.762958 -1.274847 -1.642760 4 1 0 -2.368075 -1.314528 -0.914824 5 6 0 -0.999887 0.000000 0.109520 6 6 0 0.477005 0.000002 0.627050 7 1 0 0.605924 -0.878802 1.261073 8 1 0 0.605924 0.878811 1.261067 9 6 0 1.534070 -0.000002 -0.472388 10 1 0 1.409987 0.876195 -1.110503 11 1 0 1.409988 -0.876204 -1.110496 12 6 0 2.940133 0.000001 0.116498 13 1 0 3.104612 -0.880990 0.738608 14 1 0 3.104611 0.880997 0.738601 15 1 0 3.694237 -0.000002 -0.670261 16 6 0 -1.301517 1.267924 -0.695629 17 1 0 -0.762958 1.274838 -1.642767 18 1 0 -1.028593 2.154228 -0.124020 19 1 0 -2.368075 1.314522 -0.914832 20 8 0 -1.703195 0.000003 1.284784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089385 0.000000 3 H 1.774959 1.089570 0.000000 4 H 1.767683 1.089847 1.762914 0.000000 5 C 2.167040 1.531952 2.179875 2.156201 0.000000 6 C 2.733427 2.553478 2.883538 3.492828 1.564944 7 H 2.493352 2.760146 3.234646 3.710668 2.162637 8 H 3.713408 3.474975 3.865785 4.288345 2.162637 9 C 3.365902 3.114165 2.875994 4.141312 2.599914 10 H 4.012892 3.481616 3.103542 4.371649 2.839660 11 H 2.924581 2.770889 2.272426 3.808435 2.839660 12 C 4.522093 4.500976 4.293381 5.564952 3.940027 13 H 4.410058 4.649808 4.558963 5.733419 4.244857 14 H 5.200005 5.107724 5.027588 6.124087 4.244857 15 H 5.219597 5.154206 4.736832 6.208012 4.758451 16 C 3.480283 2.535853 2.766367 2.802615 1.531952 17 H 3.759746 2.766368 2.549685 3.132270 2.179875 18 H 4.308457 3.480283 3.759746 3.801559 2.167040 19 H 3.801559 2.802615 3.132269 2.629050 2.156201 20 O 2.660921 2.385583 3.328634 2.647325 1.369630 6 7 8 9 10 6 C 0.000000 7 H 1.091285 0.000000 8 H 1.091285 1.757613 0.000000 9 C 1.525172 2.153748 2.153748 0.000000 10 H 2.158068 3.057925 2.504170 1.091012 0.000000 11 H 2.158068 2.504169 3.057925 1.091012 1.752398 12 C 2.515484 2.744245 2.744245 1.524402 2.148161 13 H 2.773609 2.552727 3.100533 2.170082 3.062460 14 H 2.773609 3.100534 2.552727 2.170082 2.508179 15 H 3.468947 3.747001 3.747001 2.169211 2.485826 16 C 2.553478 3.474975 2.760145 3.114166 2.770890 17 H 2.883537 3.865785 3.234645 2.875994 2.272425 18 H 2.733427 3.713408 2.493351 3.365903 2.924583 19 H 3.492828 4.288345 3.710667 4.141312 3.808435 20 O 2.277255 2.470808 2.470809 3.683414 4.024551 11 12 13 14 15 11 H 0.000000 12 C 2.148161 0.000000 13 H 2.508179 1.090972 0.000000 14 H 3.062460 1.090972 1.761987 0.000000 15 H 2.485825 1.089799 1.763154 1.763154 0.000000 16 C 3.481618 4.500976 5.107724 4.649807 5.154206 17 H 3.103544 4.293380 5.027588 4.558961 4.736832 18 H 4.012895 4.522094 5.200005 4.410058 5.219598 19 H 4.371650 5.564952 6.124087 5.733418 6.208012 20 O 4.024551 4.788047 4.918279 4.918279 5.740599 16 17 18 19 20 16 C 0.000000 17 H 1.089570 0.000000 18 H 1.089385 1.774959 0.000000 19 H 1.089847 1.762914 1.767683 0.000000 20 O 2.385583 3.328634 2.660921 2.647326 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1.029814 2.154229 -0.124830 2 6 0 1.301892 1.267928 -0.696847 3 1 0 0.761931 1.274845 -1.643186 4 1 0 2.368124 1.314527 -0.917630 5 6 0 1.001457 0.000000 0.108742 6 6 0 -0.474668 -0.000001 0.628461 7 1 0 -0.602646 0.878803 1.262674 8 1 0 -0.602646 -0.878809 1.262669 9 6 0 -1.533360 0.000002 -0.469409 10 1 0 -1.410224 -0.876196 -1.107706 11 1 0 -1.410224 0.876203 -1.107701 12 6 0 -2.938550 -0.000001 0.121561 13 1 0 -3.102106 0.880991 0.743913 14 1 0 -3.102105 -0.880996 0.743908 15 1 0 -3.693818 0.000002 -0.664080 16 6 0 1.301893 -1.267925 -0.696852 17 1 0 0.761930 -1.274839 -1.643190 18 1 0 1.029815 -2.154228 -0.124838 19 1 0 2.368125 -1.314523 -0.917635 20 8 0 1.706506 -0.000003 1.282962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2449756 1.4621901 1.4608214 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 325.5762662649 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 = 325.5635959599 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.73D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf02-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.650764747 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 -0.000000822 -0.000003523 0.000001741 2 6 -0.000004742 -0.000027150 -0.000024668 3 1 -0.000002340 0.000004269 0.000010347 4 1 0.000003000 0.000004174 0.000005809 5 6 -0.000022832 0.000000005 0.000105653 6 6 -0.000020422 -0.000000001 -0.000020701 7 1 0.000003709 0.000000589 0.000000528 8 1 0.000003710 -0.000000588 0.000000528 9 6 0.000016630 0.000000001 0.000007566 10 1 -0.000000467 -0.000003824 0.000002858 11 1 -0.000000468 0.000003823 0.000002857 12 6 -0.000017165 0.000000000 -0.000003665 13 1 0.000000665 0.000003200 -0.000002369 14 1 0.000000665 -0.000003200 -0.000002369 15 1 0.000006658 0.000000000 -0.000000450 16 6 -0.000004742 0.000027145 -0.000024668 17 1 -0.000002340 -0.000004268 0.000010346 18 1 -0.000000821 0.000003524 0.000001741 19 1 0.000003000 -0.000004173 0.000005809 20 8 0.000039124 -0.000000001 -0.000076890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105653 RMS 0.000019965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086231 RMS 0.000009982 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.44D-07 DEPred=-2.25D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.06D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00274 0.00282 0.00297 Eigenvalues --- 0.03307 0.03616 0.04047 0.04802 0.04994 Eigenvalues --- 0.05426 0.05449 0.05461 0.05475 0.05640 Eigenvalues --- 0.05646 0.06045 0.07528 0.08088 0.08524 Eigenvalues --- 0.11998 0.12380 0.15767 0.15866 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16050 Eigenvalues --- 0.16417 0.18045 0.18954 0.21533 0.22720 Eigenvalues --- 0.26298 0.28300 0.28304 0.29695 0.32849 Eigenvalues --- 0.33586 0.34002 0.34011 0.34019 0.34031 Eigenvalues --- 0.34079 0.34093 0.34154 0.34158 0.34216 Eigenvalues --- 0.34230 0.34379 0.36222 0.43323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.82368573D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15500 -0.13034 -0.01399 -0.01068 Iteration 1 RMS(Cart)= 0.00005528 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00000 0.00001 0.00000 0.00001 2.05865 R2 2.05899 -0.00001 0.00002 -0.00004 -0.00003 2.05896 R3 2.05951 0.00000 0.00002 -0.00003 -0.00001 2.05950 R4 2.89497 0.00002 0.00006 0.00005 0.00011 2.89508 R5 2.95732 -0.00001 -0.00003 -0.00007 -0.00011 2.95721 R6 2.89497 0.00002 0.00006 0.00005 0.00011 2.89508 R7 2.58823 -0.00009 -0.00009 -0.00017 -0.00026 2.58797 R8 2.06223 0.00000 0.00003 -0.00002 0.00001 2.06224 R9 2.06223 0.00000 0.00003 -0.00002 0.00001 2.06224 R10 2.88216 0.00000 0.00003 -0.00004 -0.00001 2.88215 R11 2.06171 0.00000 0.00002 -0.00003 -0.00001 2.06171 R12 2.06171 0.00000 0.00002 -0.00003 -0.00001 2.06171 R13 2.88070 -0.00001 -0.00002 -0.00005 -0.00007 2.88063 R14 2.06164 0.00000 0.00002 -0.00003 0.00000 2.06163 R15 2.06164 0.00000 0.00002 -0.00003 0.00000 2.06163 R16 2.05942 0.00000 0.00001 0.00000 0.00001 2.05944 R17 2.05899 -0.00001 0.00002 -0.00004 -0.00003 2.05896 R18 2.05864 0.00000 0.00001 0.00000 0.00001 2.05865 R19 2.05951 0.00000 0.00002 -0.00003 -0.00001 2.05950 A1 1.90405 0.00000 -0.00001 0.00003 0.00002 1.90407 A2 1.89223 0.00000 0.00000 0.00001 0.00001 1.89224 A3 1.92652 0.00000 0.00000 0.00004 0.00003 1.92655 A4 1.88453 0.00001 -0.00001 0.00005 0.00004 1.88457 A5 1.94421 -0.00001 0.00002 -0.00006 -0.00004 1.94418 A6 1.91111 -0.00001 -0.00001 -0.00006 -0.00007 1.91104 A7 1.93866 0.00000 0.00000 -0.00001 -0.00001 1.93865 A8 1.94983 0.00000 -0.00009 0.00004 -0.00005 1.94978 A9 1.92824 0.00000 0.00001 -0.00002 -0.00001 1.92823 A10 1.93866 0.00000 0.00000 -0.00001 -0.00001 1.93865 A11 1.77301 0.00000 0.00007 0.00002 0.00009 1.77310 A12 1.92824 0.00000 0.00001 -0.00002 -0.00001 1.92823 A13 1.87929 0.00000 0.00003 0.00000 0.00003 1.87932 A14 1.87929 0.00000 0.00003 0.00000 0.00003 1.87932 A15 1.99950 0.00001 0.00005 0.00003 0.00009 1.99959 A16 1.87235 0.00000 -0.00007 0.00001 -0.00006 1.87229 A17 1.91445 -0.00001 -0.00003 -0.00002 -0.00005 1.91441 A18 1.91445 -0.00001 -0.00003 -0.00002 -0.00005 1.91441 A19 1.92068 0.00000 0.00001 -0.00002 -0.00001 1.92068 A20 1.92068 0.00000 0.00001 -0.00002 -0.00001 1.92068 A21 1.93992 0.00000 -0.00002 0.00001 -0.00001 1.93991 A22 1.86498 0.00000 -0.00004 0.00002 -0.00002 1.86496 A23 1.90800 0.00000 0.00002 0.00000 0.00003 1.90802 A24 1.90800 0.00000 0.00002 0.00000 0.00003 1.90802 A25 1.93836 0.00000 0.00002 -0.00001 0.00001 1.93837 A26 1.93836 0.00000 0.00002 -0.00001 0.00001 1.93837 A27 1.93838 0.00001 0.00000 0.00005 0.00005 1.93843 A28 1.87991 0.00000 -0.00002 0.00000 -0.00003 1.87988 A29 1.88320 0.00000 -0.00001 -0.00001 -0.00002 1.88318 A30 1.88320 0.00000 -0.00001 -0.00001 -0.00002 1.88318 A31 1.94421 -0.00001 0.00002 -0.00006 -0.00004 1.94418 A32 1.92652 0.00000 0.00000 0.00004 0.00003 1.92655 A33 1.91111 -0.00001 -0.00001 -0.00006 -0.00007 1.91104 A34 1.90405 0.00000 -0.00001 0.00003 0.00002 1.90407 A35 1.88453 0.00001 -0.00001 0.00005 0.00004 1.88457 A36 1.89223 0.00000 0.00000 0.00001 0.00001 1.89224 D1 0.91236 0.00000 -0.00009 0.00018 0.00009 0.91245 D2 3.08766 0.00000 -0.00015 0.00018 0.00004 3.08770 D3 -1.04143 0.00000 -0.00018 0.00017 -0.00002 -1.04145 D4 -1.20570 0.00000 -0.00009 0.00015 0.00006 -1.20564 D5 0.96960 0.00000 -0.00015 0.00016 0.00001 0.96961 D6 3.12369 0.00000 -0.00018 0.00014 -0.00004 3.12364 D7 2.99419 0.00000 -0.00009 0.00017 0.00008 2.99427 D8 -1.11369 0.00000 -0.00015 0.00017 0.00003 -1.11367 D9 1.04040 0.00000 -0.00018 0.00016 -0.00003 1.04037 D10 -1.04387 0.00000 -0.00008 0.00002 -0.00006 -1.04392 D11 -3.05772 0.00000 -0.00003 0.00001 -0.00002 -3.05774 D12 1.09080 0.00000 -0.00005 0.00002 -0.00004 1.09076 D13 3.05772 0.00000 0.00003 -0.00001 0.00002 3.05774 D14 1.04387 0.00000 0.00008 -0.00002 0.00006 1.04392 D15 -1.09080 0.00000 0.00005 -0.00002 0.00004 -1.09076 D16 1.00693 0.00000 -0.00003 0.00001 -0.00002 1.00691 D17 -1.00693 0.00000 0.00003 -0.00001 0.00002 -1.00691 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.96960 0.00000 0.00015 -0.00016 -0.00001 -0.96961 D20 -3.08766 0.00000 0.00015 -0.00018 -0.00004 -3.08770 D21 1.11369 0.00000 0.00015 -0.00017 -0.00003 1.11366 D22 1.20570 0.00000 0.00009 -0.00015 -0.00006 1.20564 D23 -0.91236 0.00000 0.00009 -0.00018 -0.00009 -0.91245 D24 -2.99419 0.00000 0.00009 -0.00017 -0.00008 -2.99427 D25 -3.12369 0.00000 0.00018 -0.00014 0.00004 -3.12364 D26 1.04143 0.00000 0.00018 -0.00017 0.00002 1.04145 D27 -1.04040 0.00000 0.00018 -0.00016 0.00003 -1.04037 D28 1.02537 0.00000 -0.00002 0.00000 -0.00002 1.02535 D29 -1.02537 0.00000 0.00002 0.00000 0.00002 -1.02535 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14082 0.00000 0.00004 0.00001 0.00005 3.14087 D32 1.09008 0.00000 0.00008 0.00001 0.00008 1.09016 D33 -1.02614 0.00000 0.00006 0.00001 0.00006 -1.02608 D34 -1.09008 0.00000 -0.00008 -0.00001 -0.00008 -1.09016 D35 -3.14082 0.00000 -0.00004 -0.00001 -0.00005 -3.14087 D36 1.02614 0.00000 -0.00006 -0.00001 -0.00006 1.02608 D37 1.04581 0.00000 0.00000 -0.00001 -0.00001 1.04580 D38 -1.04581 0.00000 0.00000 0.00001 0.00001 -1.04580 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -3.11373 0.00000 0.00001 -0.00002 -0.00002 -3.11375 D41 1.07783 0.00000 0.00001 0.00000 0.00001 1.07784 D42 -1.01795 0.00000 0.00001 -0.00001 0.00000 -1.01795 D43 -1.07783 0.00000 -0.00001 0.00000 -0.00001 -1.07785 D44 3.11373 0.00000 -0.00001 0.00002 0.00002 3.11375 D45 1.01795 0.00000 -0.00001 0.00001 0.00000 1.01795 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.834843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,5) 1.532 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5649 -DE/DX = 0.0 ! ! R6 R(5,16) 1.532 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3696 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5252 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.091 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5244 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0894 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0898 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0941 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4168 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3812 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.9757 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3951 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4984 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.0769 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.717 -DE/DX = 0.0 ! ! A9 A(2,5,20) 110.4799 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.0769 -DE/DX = 0.0 ! ! A11 A(6,5,20) 101.586 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.4799 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6752 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6752 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.5629 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2776 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6901 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6902 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0471 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.0471 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.1494 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8556 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3201 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3201 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0599 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0599 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.061 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7108 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8993 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8993 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.3951 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.3812 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.4984 -DE/DX = 0.0 ! ! A34 A(17,16,18) 109.0941 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.9757 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.4168 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.2744 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 176.9099 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -59.6698 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.0817 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 55.5538 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 178.9741 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 171.5547 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -63.8098 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 59.6105 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.8092 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -175.1947 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 62.498 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 175.1946 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 59.8091 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -62.4981 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 57.6927 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -57.6928 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -55.5538 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) -176.9099 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 63.8098 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 69.0817 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -52.2744 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -171.5547 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) -178.9741 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 59.6697 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -59.6105 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 58.7492 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -58.7492 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 180.0 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 179.9556 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 62.4572 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -58.7936 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -62.4572 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -179.9556 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 58.7936 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 59.9204 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -59.9205 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) 180.0 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -178.4037 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 61.7554 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -58.3242 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -61.7554 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 178.4037 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 58.3242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.028591 -2.154229 -0.124009 2 6 0 -1.301517 -1.267929 -0.695622 3 1 0 -0.762958 -1.274847 -1.642760 4 1 0 -2.368075 -1.314528 -0.914824 5 6 0 -0.999887 0.000000 0.109520 6 6 0 0.477005 0.000002 0.627050 7 1 0 0.605924 -0.878802 1.261073 8 1 0 0.605924 0.878811 1.261067 9 6 0 1.534070 -0.000002 -0.472388 10 1 0 1.409987 0.876195 -1.110503 11 1 0 1.409988 -0.876204 -1.110496 12 6 0 2.940133 0.000001 0.116498 13 1 0 3.104612 -0.880990 0.738608 14 1 0 3.104611 0.880997 0.738601 15 1 0 3.694237 -0.000002 -0.670261 16 6 0 -1.301517 1.267924 -0.695629 17 1 0 -0.762958 1.274838 -1.642767 18 1 0 -1.028593 2.154228 -0.124020 19 1 0 -2.368075 1.314522 -0.914832 20 8 0 -1.703195 0.000003 1.284784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089385 0.000000 3 H 1.774959 1.089570 0.000000 4 H 1.767683 1.089847 1.762914 0.000000 5 C 2.167040 1.531952 2.179875 2.156201 0.000000 6 C 2.733427 2.553478 2.883538 3.492828 1.564944 7 H 2.493352 2.760146 3.234646 3.710668 2.162637 8 H 3.713408 3.474975 3.865785 4.288345 2.162637 9 C 3.365902 3.114165 2.875994 4.141312 2.599914 10 H 4.012892 3.481616 3.103542 4.371649 2.839660 11 H 2.924581 2.770889 2.272426 3.808435 2.839660 12 C 4.522093 4.500976 4.293381 5.564952 3.940027 13 H 4.410058 4.649808 4.558963 5.733419 4.244857 14 H 5.200005 5.107724 5.027588 6.124087 4.244857 15 H 5.219597 5.154206 4.736832 6.208012 4.758451 16 C 3.480283 2.535853 2.766367 2.802615 1.531952 17 H 3.759746 2.766368 2.549685 3.132270 2.179875 18 H 4.308457 3.480283 3.759746 3.801559 2.167040 19 H 3.801559 2.802615 3.132269 2.629050 2.156201 20 O 2.660921 2.385583 3.328634 2.647325 1.369630 6 7 8 9 10 6 C 0.000000 7 H 1.091285 0.000000 8 H 1.091285 1.757613 0.000000 9 C 1.525172 2.153748 2.153748 0.000000 10 H 2.158068 3.057925 2.504170 1.091012 0.000000 11 H 2.158068 2.504169 3.057925 1.091012 1.752398 12 C 2.515484 2.744245 2.744245 1.524402 2.148161 13 H 2.773609 2.552727 3.100533 2.170082 3.062460 14 H 2.773609 3.100534 2.552727 2.170082 2.508179 15 H 3.468947 3.747001 3.747001 2.169211 2.485826 16 C 2.553478 3.474975 2.760145 3.114166 2.770890 17 H 2.883537 3.865785 3.234645 2.875994 2.272425 18 H 2.733427 3.713408 2.493351 3.365903 2.924583 19 H 3.492828 4.288345 3.710667 4.141312 3.808435 20 O 2.277255 2.470808 2.470809 3.683414 4.024551 11 12 13 14 15 11 H 0.000000 12 C 2.148161 0.000000 13 H 2.508179 1.090972 0.000000 14 H 3.062460 1.090972 1.761987 0.000000 15 H 2.485825 1.089799 1.763154 1.763154 0.000000 16 C 3.481618 4.500976 5.107724 4.649807 5.154206 17 H 3.103544 4.293380 5.027588 4.558961 4.736832 18 H 4.012895 4.522094 5.200005 4.410058 5.219598 19 H 4.371650 5.564952 6.124087 5.733418 6.208012 20 O 4.024551 4.788047 4.918279 4.918279 5.740599 16 17 18 19 20 16 C 0.000000 17 H 1.089570 0.000000 18 H 1.089385 1.774959 0.000000 19 H 1.089847 1.762914 1.767683 0.000000 20 O 2.385583 3.328634 2.660921 2.647326 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1.029814 2.154229 -0.124830 2 6 0 1.301892 1.267928 -0.696847 3 1 0 0.761931 1.274845 -1.643186 4 1 0 2.368124 1.314527 -0.917630 5 6 0 1.001457 0.000000 0.108742 6 6 0 -0.474668 -0.000001 0.628461 7 1 0 -0.602646 0.878803 1.262674 8 1 0 -0.602646 -0.878809 1.262669 9 6 0 -1.533360 0.000002 -0.469409 10 1 0 -1.410224 -0.876196 -1.107706 11 1 0 -1.410224 0.876203 -1.107701 12 6 0 -2.938550 -0.000001 0.121561 13 1 0 -3.102106 0.880991 0.743913 14 1 0 -3.102105 -0.880996 0.743908 15 1 0 -3.693818 0.000002 -0.664080 16 6 0 1.301893 -1.267925 -0.696852 17 1 0 0.761930 -1.274839 -1.643190 18 1 0 1.029815 -2.154228 -0.124838 19 1 0 2.368125 -1.314523 -0.917635 20 8 0 1.706506 -0.000003 1.282962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2449756 1.4621901 1.4608214 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28399 -10.34898 -10.29778 -10.29170 -10.27953 Alpha occ. eigenvalues -- -10.27658 -10.27657 -1.13157 -0.91131 -0.85965 Alpha occ. eigenvalues -- -0.79531 -0.79020 -0.70256 -0.63783 -0.57214 Alpha occ. eigenvalues -- -0.56991 -0.54586 -0.53320 -0.50568 -0.48661 Alpha occ. eigenvalues -- -0.48438 -0.46216 -0.45771 -0.45621 -0.44393 Alpha occ. eigenvalues -- -0.42745 -0.41924 -0.37730 -0.36156 Alpha virt. eigenvalues -- 0.02906 0.03630 0.03907 0.04168 0.05312 Alpha virt. eigenvalues -- 0.05389 0.05858 0.05995 0.06705 0.07647 Alpha virt. eigenvalues -- 0.08081 0.08266 0.09459 0.09638 0.11108 Alpha virt. eigenvalues -- 0.11370 0.11850 0.12249 0.12303 0.12936 Alpha virt. eigenvalues -- 0.13683 0.13975 0.14285 0.14490 0.14747 Alpha virt. eigenvalues -- 0.15213 0.15301 0.15746 0.16286 0.17678 Alpha virt. eigenvalues -- 0.18148 0.18275 0.18536 0.19226 0.19990 Alpha virt. eigenvalues -- 0.20844 0.21499 0.21950 0.22766 0.23262 Alpha virt. eigenvalues -- 0.23795 0.24428 0.25174 0.25796 0.25895 Alpha virt. eigenvalues -- 0.26529 0.27590 0.28081 0.28534 0.28983 Alpha virt. eigenvalues -- 0.28985 0.30031 0.30319 0.30557 0.31264 Alpha virt. eigenvalues -- 0.31912 0.32491 0.32971 0.33830 0.34291 Alpha virt. eigenvalues -- 0.34653 0.34802 0.35133 0.35597 0.36309 Alpha virt. eigenvalues -- 0.36506 0.37077 0.37848 0.37925 0.38276 Alpha virt. eigenvalues -- 0.38816 0.39059 0.39342 0.39889 0.40407 Alpha virt. eigenvalues -- 0.40565 0.41468 0.41599 0.42594 0.42721 Alpha virt. eigenvalues -- 0.42743 0.43358 0.43595 0.44110 0.44510 Alpha virt. eigenvalues -- 0.45217 0.45562 0.46115 0.46682 0.46904 Alpha virt. eigenvalues -- 0.47945 0.48480 0.48809 0.48834 0.50245 Alpha virt. eigenvalues -- 0.50343 0.51114 0.51486 0.52192 0.52889 Alpha virt. eigenvalues -- 0.53945 0.54402 0.54475 0.54684 0.54966 Alpha virt. eigenvalues -- 0.55285 0.56663 0.57850 0.58626 0.58915 Alpha virt. eigenvalues -- 0.59100 0.59985 0.60154 0.60234 0.60513 Alpha virt. eigenvalues -- 0.61739 0.62124 0.62324 0.64092 0.64200 Alpha virt. eigenvalues -- 0.65623 0.65794 0.67537 0.67640 0.68344 Alpha virt. eigenvalues -- 0.68541 0.69625 0.70579 0.71157 0.72166 Alpha virt. eigenvalues -- 0.73052 0.73414 0.74096 0.74200 0.74472 Alpha virt. eigenvalues -- 0.76167 0.77510 0.78235 0.78533 0.78982 Alpha virt. eigenvalues -- 0.79848 0.80244 0.81266 0.81629 0.81856 Alpha virt. eigenvalues -- 0.82539 0.83119 0.84010 0.84116 0.84589 Alpha virt. eigenvalues -- 0.86104 0.86253 0.86717 0.87961 0.88566 Alpha virt. eigenvalues -- 0.88944 0.89233 0.89658 0.90408 0.90671 Alpha virt. eigenvalues -- 0.92339 0.92368 0.93163 0.93724 0.94138 Alpha virt. eigenvalues -- 0.94590 0.95461 0.95561 0.97248 0.97897 Alpha virt. eigenvalues -- 0.97951 0.98641 0.99365 1.00409 1.01423 Alpha virt. eigenvalues -- 1.01972 1.02527 1.03085 1.04754 1.05008 Alpha virt. eigenvalues -- 1.05753 1.06594 1.07202 1.08873 1.09474 Alpha virt. eigenvalues -- 1.09647 1.09915 1.10367 1.11380 1.11390 Alpha virt. eigenvalues -- 1.11863 1.13409 1.13919 1.14559 1.14797 Alpha virt. eigenvalues -- 1.16342 1.16754 1.17264 1.17621 1.17783 Alpha virt. eigenvalues -- 1.19197 1.19408 1.19975 1.20685 1.21650 Alpha virt. eigenvalues -- 1.21751 1.23132 1.24279 1.25499 1.26372 Alpha virt. eigenvalues -- 1.27071 1.28048 1.29660 1.30366 1.30393 Alpha virt. eigenvalues -- 1.31615 1.32074 1.32434 1.34066 1.34788 Alpha virt. eigenvalues -- 1.35401 1.36105 1.37092 1.37810 1.38155 Alpha virt. eigenvalues -- 1.39136 1.41089 1.41828 1.42047 1.42677 Alpha virt. eigenvalues -- 1.43054 1.43093 1.44513 1.44520 1.45439 Alpha virt. eigenvalues -- 1.47361 1.47604 1.49203 1.49706 1.51164 Alpha virt. eigenvalues -- 1.52143 1.52179 1.52837 1.53215 1.55025 Alpha virt. eigenvalues -- 1.55866 1.56535 1.57398 1.57824 1.58522 Alpha virt. eigenvalues -- 1.59507 1.60126 1.60604 1.60712 1.61678 Alpha virt. eigenvalues -- 1.63098 1.63122 1.63365 1.63650 1.64049 Alpha virt. eigenvalues -- 1.64620 1.64671 1.65927 1.67977 1.68098 Alpha virt. eigenvalues -- 1.69198 1.70335 1.70502 1.71273 1.71882 Alpha virt. eigenvalues -- 1.72392 1.72428 1.73607 1.73782 1.76034 Alpha virt. eigenvalues -- 1.77000 1.77926 1.78711 1.78921 1.79932 Alpha virt. eigenvalues -- 1.80916 1.81646 1.82024 1.82887 1.84717 Alpha virt. eigenvalues -- 1.85608 1.85896 1.86584 1.87433 1.87762 Alpha virt. eigenvalues -- 1.89351 1.90904 1.91682 1.92538 1.93124 Alpha virt. eigenvalues -- 1.94304 1.95563 1.96210 1.96681 1.98336 Alpha virt. eigenvalues -- 1.99737 2.00609 2.01882 2.02169 2.04833 Alpha virt. eigenvalues -- 2.05592 2.05974 2.06412 2.08035 2.09438 Alpha virt. eigenvalues -- 2.09775 2.10585 2.11501 2.12665 2.13457 Alpha virt. eigenvalues -- 2.14585 2.16464 2.16516 2.17670 2.18119 Alpha virt. eigenvalues -- 2.18829 2.20610 2.21593 2.22698 2.23629 Alpha virt. eigenvalues -- 2.25340 2.27516 2.29018 2.29105 2.30925 Alpha virt. eigenvalues -- 2.32880 2.34007 2.35434 2.35993 2.36118 Alpha virt. eigenvalues -- 2.39801 2.40685 2.41205 2.42157 2.45445 Alpha virt. eigenvalues -- 2.46463 2.47257 2.50989 2.53836 2.56508 Alpha virt. eigenvalues -- 2.57952 2.59688 2.62712 2.63142 2.66172 Alpha virt. eigenvalues -- 2.69026 2.69840 2.71965 2.73656 2.77112 Alpha virt. eigenvalues -- 2.83526 2.88918 2.92043 2.96099 2.99509 Alpha virt. eigenvalues -- 3.01354 3.02738 3.06312 3.07376 3.12115 Alpha virt. eigenvalues -- 3.15455 3.21967 3.22677 3.23887 3.24202 Alpha virt. eigenvalues -- 3.24420 3.29045 3.29689 3.29980 3.31212 Alpha virt. eigenvalues -- 3.31878 3.34300 3.36903 3.36933 3.39168 Alpha virt. eigenvalues -- 3.39861 3.42015 3.43461 3.43747 3.45005 Alpha virt. eigenvalues -- 3.47577 3.48340 3.49120 3.49401 3.50318 Alpha virt. eigenvalues -- 3.50537 3.53016 3.53147 3.54626 3.55802 Alpha virt. eigenvalues -- 3.57063 3.57111 3.58190 3.58753 3.59586 Alpha virt. eigenvalues -- 3.60688 3.63577 3.65041 3.65481 3.66058 Alpha virt. eigenvalues -- 3.66461 3.67676 3.69526 3.69633 3.72251 Alpha virt. eigenvalues -- 3.72488 3.73333 3.73729 3.74742 3.75030 Alpha virt. eigenvalues -- 3.77548 3.77648 3.80432 3.81327 3.82675 Alpha virt. eigenvalues -- 3.83579 3.83757 3.85969 3.87484 3.88058 Alpha virt. eigenvalues -- 3.88537 3.89755 3.90471 3.92034 3.93823 Alpha virt. eigenvalues -- 3.94402 3.96070 3.97019 3.97662 4.01519 Alpha virt. eigenvalues -- 4.01872 4.03077 4.03199 4.03474 4.04137 Alpha virt. eigenvalues -- 4.06481 4.07800 4.09769 4.09859 4.12563 Alpha virt. eigenvalues -- 4.14228 4.15282 4.15417 4.16227 4.17947 Alpha virt. eigenvalues -- 4.18757 4.21888 4.25161 4.25799 4.25971 Alpha virt. eigenvalues -- 4.27627 4.27729 4.28277 4.31958 4.37591 Alpha virt. eigenvalues -- 4.38659 4.38727 4.41723 4.42428 4.43804 Alpha virt. eigenvalues -- 4.45220 4.46091 4.46241 4.50800 4.51827 Alpha virt. eigenvalues -- 4.52065 4.52823 4.54521 4.55489 4.55862 Alpha virt. eigenvalues -- 4.59618 4.60088 4.60710 4.61109 4.61822 Alpha virt. eigenvalues -- 4.63688 4.65106 4.65958 4.68630 4.70415 Alpha virt. eigenvalues -- 4.70493 4.72742 4.73151 4.75224 4.77458 Alpha virt. eigenvalues -- 4.79270 4.80808 4.82165 4.85211 4.85980 Alpha virt. eigenvalues -- 4.86334 4.90222 4.90224 4.92806 4.95617 Alpha virt. eigenvalues -- 4.96676 4.98060 4.99884 5.01330 5.03001 Alpha virt. eigenvalues -- 5.03194 5.04546 5.06309 5.07815 5.08217 Alpha virt. eigenvalues -- 5.10149 5.13046 5.15161 5.16054 5.17877 Alpha virt. eigenvalues -- 5.18339 5.19621 5.20360 5.21119 5.21483 Alpha virt. eigenvalues -- 5.22622 5.24486 5.28162 5.30767 5.32598 Alpha virt. eigenvalues -- 5.33843 5.34875 5.35746 5.36314 5.38504 Alpha virt. eigenvalues -- 5.41319 5.42310 5.44429 5.45218 5.47997 Alpha virt. eigenvalues -- 5.48734 5.50901 5.51416 5.54377 5.56280 Alpha virt. eigenvalues -- 5.56500 5.59193 5.61993 5.65616 5.70358 Alpha virt. eigenvalues -- 5.71690 5.76064 5.83167 5.83317 5.87618 Alpha virt. eigenvalues -- 5.88991 5.89767 5.93003 5.93479 5.96106 Alpha virt. eigenvalues -- 5.97591 5.97775 6.01909 6.02502 6.05895 Alpha virt. eigenvalues -- 6.06752 6.09398 6.10850 6.28828 6.33851 Alpha virt. eigenvalues -- 6.39026 6.43052 6.49945 6.54175 6.57951 Alpha virt. eigenvalues -- 6.59669 6.62963 6.66622 6.67011 6.74664 Alpha virt. eigenvalues -- 6.76437 6.78640 6.79096 6.83697 7.11897 Alpha virt. eigenvalues -- 7.12346 7.17260 7.52031 7.56036 7.56844 Alpha virt. eigenvalues -- 15.17043 17.09576 17.42051 17.57564 17.73814 Alpha virt. eigenvalues -- 18.11913 19.20865 Beta occ. eigenvalues -- -19.26438 -10.34940 -10.29580 -10.29131 -10.27940 Beta occ. eigenvalues -- -10.27623 -10.27622 -1.08100 -0.90361 -0.85140 Beta occ. eigenvalues -- -0.79436 -0.78532 -0.69738 -0.62933 -0.57072 Beta occ. eigenvalues -- -0.55233 -0.53510 -0.52974 -0.50406 -0.48334 Beta occ. eigenvalues -- -0.46643 -0.45852 -0.45712 -0.44076 -0.42444 Beta occ. eigenvalues -- -0.41807 -0.41515 -0.34201 Beta virt. eigenvalues -- -0.05563 0.02926 0.03706 0.03899 0.04189 Beta virt. eigenvalues -- 0.05331 0.05439 0.05870 0.05970 0.06739 Beta virt. eigenvalues -- 0.07665 0.08130 0.08273 0.09554 0.09641 Beta virt. eigenvalues -- 0.11118 0.11410 0.11890 0.12262 0.12378 Beta virt. eigenvalues -- 0.12963 0.13649 0.14013 0.14297 0.14678 Beta virt. eigenvalues -- 0.14781 0.15224 0.15409 0.15782 0.16303 Beta virt. eigenvalues -- 0.17721 0.18173 0.18310 0.18551 0.19341 Beta virt. eigenvalues -- 0.20047 0.20855 0.21522 0.22014 0.22735 Beta virt. eigenvalues -- 0.23288 0.23957 0.24484 0.25169 0.25861 Beta virt. eigenvalues -- 0.26059 0.26567 0.27601 0.28308 0.28530 Beta virt. eigenvalues -- 0.29088 0.29157 0.30372 0.30411 0.30971 Beta virt. eigenvalues -- 0.31427 0.31963 0.32498 0.33071 0.33869 Beta virt. eigenvalues -- 0.34349 0.34727 0.34816 0.35138 0.35650 Beta virt. eigenvalues -- 0.36332 0.36769 0.37172 0.37923 0.37931 Beta virt. eigenvalues -- 0.38509 0.38826 0.39170 0.39364 0.39938 Beta virt. eigenvalues -- 0.40419 0.40585 0.41494 0.41667 0.42695 Beta virt. eigenvalues -- 0.42768 0.42798 0.43351 0.43671 0.44344 Beta virt. eigenvalues -- 0.44611 0.45221 0.45606 0.46405 0.46673 Beta virt. eigenvalues -- 0.47023 0.48111 0.48528 0.48808 0.48884 Beta virt. eigenvalues -- 0.50270 0.50356 0.51184 0.51501 0.52269 Beta virt. eigenvalues -- 0.52930 0.53978 0.54491 0.54495 0.54709 Beta virt. eigenvalues -- 0.55068 0.55304 0.56702 0.57850 0.58633 Beta virt. eigenvalues -- 0.58968 0.59137 0.60028 0.60185 0.60343 Beta virt. eigenvalues -- 0.60528 0.61754 0.62233 0.62548 0.64102 Beta virt. eigenvalues -- 0.64325 0.65684 0.66117 0.67635 0.67804 Beta virt. eigenvalues -- 0.68383 0.68665 0.69986 0.70620 0.71187 Beta virt. eigenvalues -- 0.72168 0.73263 0.73424 0.74106 0.74201 Beta virt. eigenvalues -- 0.74730 0.76341 0.77522 0.78318 0.78575 Beta virt. eigenvalues -- 0.79139 0.79942 0.80306 0.81323 0.81648 Beta virt. eigenvalues -- 0.81874 0.82609 0.83214 0.84040 0.84161 Beta virt. eigenvalues -- 0.84687 0.86111 0.86307 0.86760 0.88008 Beta virt. eigenvalues -- 0.88559 0.89015 0.89232 0.89808 0.90409 Beta virt. eigenvalues -- 0.90650 0.92357 0.92542 0.93250 0.93734 Beta virt. eigenvalues -- 0.94182 0.94627 0.95447 0.95617 0.97283 Beta virt. eigenvalues -- 0.97963 0.98040 0.98687 0.99582 1.00500 Beta virt. eigenvalues -- 1.01539 1.02134 1.02566 1.03151 1.04794 Beta virt. eigenvalues -- 1.05026 1.05969 1.06676 1.07196 1.08935 Beta virt. eigenvalues -- 1.09607 1.09659 1.09935 1.10428 1.11393 Beta virt. eigenvalues -- 1.11522 1.12033 1.13495 1.14109 1.14565 Beta virt. eigenvalues -- 1.14971 1.16391 1.16731 1.17262 1.17644 Beta virt. eigenvalues -- 1.17791 1.19273 1.19617 1.19993 1.20731 Beta virt. eigenvalues -- 1.21751 1.21805 1.23193 1.24356 1.25607 Beta virt. eigenvalues -- 1.26554 1.27120 1.28067 1.29679 1.30395 Beta virt. eigenvalues -- 1.30436 1.31817 1.32100 1.32470 1.34093 Beta virt. eigenvalues -- 1.34863 1.35467 1.36211 1.37091 1.38144 Beta virt. eigenvalues -- 1.38622 1.39319 1.41108 1.41895 1.42070 Beta virt. eigenvalues -- 1.42826 1.43066 1.43189 1.44626 1.44711 Beta virt. eigenvalues -- 1.45791 1.47372 1.47673 1.49220 1.49778 Beta virt. eigenvalues -- 1.51280 1.52210 1.52227 1.52845 1.53420 Beta virt. eigenvalues -- 1.55051 1.55884 1.56710 1.57415 1.57930 Beta virt. eigenvalues -- 1.58532 1.59550 1.60152 1.60654 1.60775 Beta virt. eigenvalues -- 1.61711 1.63166 1.63173 1.63509 1.63722 Beta virt. eigenvalues -- 1.64195 1.64641 1.64759 1.65973 1.68134 Beta virt. eigenvalues -- 1.68265 1.69233 1.70379 1.70546 1.71311 Beta virt. eigenvalues -- 1.72057 1.72448 1.72701 1.73656 1.73846 Beta virt. eigenvalues -- 1.76131 1.77073 1.78047 1.78783 1.79108 Beta virt. eigenvalues -- 1.80030 1.80945 1.81771 1.82112 1.82966 Beta virt. eigenvalues -- 1.84752 1.85648 1.86037 1.86687 1.87489 Beta virt. eigenvalues -- 1.88021 1.89536 1.91041 1.91849 1.92600 Beta virt. eigenvalues -- 1.93208 1.94455 1.95749 1.96262 1.96801 Beta virt. eigenvalues -- 1.98717 1.99895 2.00803 2.02001 2.02287 Beta virt. eigenvalues -- 2.04931 2.05791 2.06041 2.06486 2.08112 Beta virt. eigenvalues -- 2.09518 2.10140 2.11236 2.11608 2.12907 Beta virt. eigenvalues -- 2.13542 2.14889 2.16684 2.16771 2.17724 Beta virt. eigenvalues -- 2.18248 2.18932 2.20806 2.22015 2.22863 Beta virt. eigenvalues -- 2.23833 2.25565 2.27761 2.29074 2.29227 Beta virt. eigenvalues -- 2.31829 2.33105 2.34110 2.35618 2.36066 Beta virt. eigenvalues -- 2.36376 2.39960 2.40878 2.41894 2.42303 Beta virt. eigenvalues -- 2.45590 2.46583 2.47676 2.51295 2.54337 Beta virt. eigenvalues -- 2.56608 2.58386 2.60367 2.63054 2.63923 Beta virt. eigenvalues -- 2.66562 2.69497 2.70450 2.72941 2.74219 Beta virt. eigenvalues -- 2.78002 2.84071 2.89740 2.93443 2.96614 Beta virt. eigenvalues -- 2.99880 3.02723 3.03053 3.06440 3.08018 Beta virt. eigenvalues -- 3.12442 3.15907 3.22065 3.22881 3.23957 Beta virt. eigenvalues -- 3.24434 3.24461 3.29310 3.29949 3.30246 Beta virt. eigenvalues -- 3.31445 3.32014 3.34363 3.37087 3.37194 Beta virt. eigenvalues -- 3.39250 3.40106 3.42083 3.43482 3.43959 Beta virt. eigenvalues -- 3.45077 3.47637 3.48495 3.49184 3.49604 Beta virt. eigenvalues -- 3.50438 3.50576 3.53223 3.53278 3.54673 Beta virt. eigenvalues -- 3.55930 3.57113 3.57225 3.58431 3.58905 Beta virt. eigenvalues -- 3.59696 3.60754 3.63664 3.65141 3.65654 Beta virt. eigenvalues -- 3.66095 3.66636 3.67755 3.69706 3.69713 Beta virt. eigenvalues -- 3.72397 3.72703 3.73422 3.73945 3.74833 Beta virt. eigenvalues -- 3.75090 3.77622 3.77771 3.80557 3.81423 Beta virt. eigenvalues -- 3.82703 3.83844 3.83875 3.86129 3.87524 Beta virt. eigenvalues -- 3.88269 3.88534 3.89983 3.90572 3.92137 Beta virt. eigenvalues -- 3.94050 3.94478 3.96353 3.97148 3.97908 Beta virt. eigenvalues -- 4.01691 4.01902 4.03133 4.03276 4.03630 Beta virt. eigenvalues -- 4.04175 4.06518 4.08070 4.09832 4.10027 Beta virt. eigenvalues -- 4.12774 4.14270 4.15533 4.15612 4.16548 Beta virt. eigenvalues -- 4.18150 4.18808 4.21943 4.25227 4.25925 Beta virt. eigenvalues -- 4.26439 4.27764 4.28063 4.28500 4.32102 Beta virt. eigenvalues -- 4.37868 4.38732 4.38803 4.42012 4.42485 Beta virt. eigenvalues -- 4.44113 4.45283 4.46184 4.46306 4.50854 Beta virt. eigenvalues -- 4.52065 4.52480 4.52884 4.54741 4.55546 Beta virt. eigenvalues -- 4.55974 4.59678 4.60358 4.60739 4.61177 Beta virt. eigenvalues -- 4.62039 4.63711 4.65154 4.66015 4.69074 Beta virt. eigenvalues -- 4.70487 4.70530 4.72825 4.73258 4.75291 Beta virt. eigenvalues -- 4.77630 4.79356 4.80856 4.82380 4.85339 Beta virt. eigenvalues -- 4.86198 4.86733 4.90254 4.90814 4.93186 Beta virt. eigenvalues -- 4.95638 4.96766 4.98239 5.00034 5.01418 Beta virt. eigenvalues -- 5.03275 5.03400 5.04747 5.06428 5.07919 Beta virt. eigenvalues -- 5.08575 5.10407 5.13228 5.15366 5.16109 Beta virt. eigenvalues -- 5.18164 5.18455 5.20399 5.21195 5.21237 Beta virt. eigenvalues -- 5.21841 5.22648 5.24842 5.28356 5.30818 Beta virt. eigenvalues -- 5.32847 5.33897 5.34995 5.36172 5.36384 Beta virt. eigenvalues -- 5.38630 5.41352 5.42513 5.44483 5.45447 Beta virt. eigenvalues -- 5.48202 5.48779 5.50960 5.51592 5.54577 Beta virt. eigenvalues -- 5.56528 5.56538 5.59289 5.62054 5.66086 Beta virt. eigenvalues -- 5.70444 5.71869 5.76195 5.83239 5.83471 Beta virt. eigenvalues -- 5.87684 5.89063 5.89903 5.93043 5.93589 Beta virt. eigenvalues -- 5.96302 5.97852 5.98047 6.01934 6.04445 Beta virt. eigenvalues -- 6.05946 6.06911 6.09583 6.11062 6.29163 Beta virt. eigenvalues -- 6.35247 6.43897 6.48392 6.50067 6.54442 Beta virt. eigenvalues -- 6.58117 6.59808 6.63162 6.66820 6.67738 Beta virt. eigenvalues -- 6.77267 6.79982 6.80887 6.83959 6.84870 Beta virt. eigenvalues -- 7.18484 7.18597 7.20971 7.57983 7.58655 Beta virt. eigenvalues -- 7.60195 15.20121 17.09627 17.42192 17.57719 Beta virt. eigenvalues -- 17.73865 18.12006 19.20968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.399305 0.487369 -0.028420 0.016859 -0.110395 -0.035011 2 C 0.487369 6.495150 0.289221 0.508329 -0.258849 -0.061700 3 H -0.028420 0.289221 0.389736 -0.017067 0.063682 -0.002522 4 H 0.016859 0.508329 -0.017067 0.390284 -0.090905 0.004718 5 C -0.110395 -0.258849 0.063682 -0.090905 5.794472 -0.054769 6 C -0.035011 -0.061700 -0.002522 0.004718 -0.054769 5.694419 7 H -0.026320 -0.065561 0.002468 -0.003163 -0.089042 0.438216 8 H -0.000120 0.021728 0.005338 0.001714 -0.089041 0.438215 9 C 0.001735 -0.031753 -0.000917 0.001698 0.133002 -0.003620 10 H 0.000317 0.001674 0.000880 0.000230 -0.013757 0.001242 11 H 0.002453 0.010868 -0.010845 0.002444 -0.013757 0.001242 12 C -0.000099 -0.006752 0.000294 -0.000645 0.003967 0.012156 13 H 0.000064 -0.001200 0.000115 -0.000236 0.004930 -0.008993 14 H 0.000354 0.001322 -0.000479 0.000062 0.004930 -0.008993 15 H -0.000129 -0.000193 0.000032 -0.000023 -0.000387 0.000237 16 C 0.005185 -0.061232 -0.029846 -0.035465 -0.258849 -0.061700 17 H -0.004604 -0.029846 0.004557 -0.002240 0.063682 -0.002522 18 H 0.002902 0.005185 -0.004604 -0.001895 -0.110395 -0.035011 19 H -0.001895 -0.035465 -0.002240 -0.007843 -0.090904 0.004718 20 O 0.021171 0.060464 -0.003376 0.010051 -0.897757 0.195334 7 8 9 10 11 12 1 H -0.026320 -0.000120 0.001735 0.000317 0.002453 -0.000099 2 C -0.065561 0.021728 -0.031753 0.001674 0.010868 -0.006752 3 H 0.002468 0.005338 -0.000917 0.000880 -0.010845 0.000294 4 H -0.003163 0.001714 0.001698 0.000230 0.002444 -0.000645 5 C -0.089042 -0.089041 0.133002 -0.013757 -0.013757 0.003967 6 C 0.438216 0.438215 -0.003620 0.001242 0.001242 0.012156 7 H 0.438523 -0.003348 -0.030047 0.002547 -0.003389 -0.002184 8 H -0.003348 0.438523 -0.030047 -0.003389 0.002547 -0.002184 9 C -0.030047 -0.030047 5.612804 0.429116 0.429116 -0.124270 10 H 0.002547 -0.003389 0.429116 0.361139 0.011295 -0.025742 11 H -0.003389 0.002547 0.429116 0.011295 0.361139 -0.025742 12 C -0.002184 -0.002184 -0.124270 -0.025742 -0.025742 5.994893 13 H -0.005048 -0.004594 0.002841 -0.001553 -0.002917 0.393599 14 H -0.004594 -0.005048 0.002841 -0.002918 -0.001553 0.393599 15 H 0.000809 0.000809 -0.038832 -0.000736 -0.000736 0.443870 16 C 0.021728 -0.065561 -0.031753 0.010868 0.001674 -0.006752 17 H 0.005338 0.002468 -0.000917 -0.010845 0.000880 0.000294 18 H -0.000120 -0.026320 0.001735 0.002453 0.000317 -0.000099 19 H 0.001714 -0.003163 0.001698 0.002444 0.000230 -0.000645 20 O 0.026097 0.026097 -0.019594 0.001628 0.001628 -0.000357 13 14 15 16 17 18 1 H 0.000064 0.000354 -0.000129 0.005185 -0.004604 0.002902 2 C -0.001200 0.001322 -0.000193 -0.061232 -0.029846 0.005185 3 H 0.000115 -0.000479 0.000032 -0.029846 0.004557 -0.004604 4 H -0.000236 0.000062 -0.000023 -0.035465 -0.002240 -0.001895 5 C 0.004930 0.004930 -0.000387 -0.258849 0.063682 -0.110395 6 C -0.008993 -0.008993 0.000237 -0.061700 -0.002522 -0.035011 7 H -0.005048 -0.004594 0.000809 0.021728 0.005338 -0.000120 8 H -0.004594 -0.005048 0.000809 -0.065561 0.002468 -0.026320 9 C 0.002841 0.002841 -0.038832 -0.031753 -0.000917 0.001735 10 H -0.001553 -0.002918 -0.000736 0.010868 -0.010845 0.002453 11 H -0.002917 -0.001553 -0.000736 0.001674 0.000880 0.000317 12 C 0.393599 0.393599 0.443870 -0.006752 0.000294 -0.000099 13 H 0.352110 0.009730 -0.001362 0.001322 -0.000479 0.000354 14 H 0.009730 0.352110 -0.001362 -0.001200 0.000115 0.000064 15 H -0.001362 -0.001362 0.350771 -0.000193 0.000032 -0.000129 16 C 0.001322 -0.001200 -0.000193 6.495150 0.289221 0.487369 17 H -0.000479 0.000115 0.000032 0.289221 0.389735 -0.028420 18 H 0.000354 0.000064 -0.000129 0.487369 -0.028420 0.399305 19 H 0.000062 -0.000236 -0.000023 0.508328 -0.017067 0.016859 20 O -0.000343 -0.000343 0.000073 0.060465 -0.003376 0.021171 19 20 1 H -0.001895 0.021171 2 C -0.035465 0.060464 3 H -0.002240 -0.003376 4 H -0.007843 0.010051 5 C -0.090904 -0.897757 6 C 0.004718 0.195334 7 H 0.001714 0.026097 8 H -0.003163 0.026097 9 C 0.001698 -0.019594 10 H 0.002444 0.001628 11 H 0.000230 0.001628 12 C -0.000645 -0.000357 13 H 0.000062 -0.000343 14 H -0.000236 -0.000343 15 H -0.000023 0.000073 16 C 0.508328 0.060465 17 H -0.017067 -0.003376 18 H 0.016859 0.021171 19 H 0.390284 0.010051 20 O 0.010051 9.476233 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.010794 0.004632 -0.007057 0.002740 -0.008825 -0.001581 2 C 0.004632 0.017466 -0.008949 0.002580 0.001197 0.000504 3 H -0.007057 -0.008949 0.012881 -0.005172 0.007834 -0.002165 4 H 0.002740 0.002580 -0.005172 0.003051 -0.005973 0.001610 5 C -0.008825 0.001197 0.007834 -0.005973 0.165684 -0.023358 6 C -0.001581 0.000504 -0.002165 0.001610 -0.023358 0.133948 7 H -0.003877 -0.001579 0.003739 -0.001093 -0.043981 0.005479 8 H -0.001379 -0.001012 0.001671 -0.000526 -0.043981 0.005479 9 C 0.001249 -0.000121 -0.001836 0.000021 0.029909 -0.025390 10 H 0.000249 0.000776 0.000025 0.000126 -0.001420 -0.000503 11 H 0.000193 -0.000595 0.000289 -0.000058 -0.001420 -0.000503 12 C 0.000075 -0.000736 0.000016 -0.000005 0.006096 -0.003396 13 H 0.000047 -0.000096 -0.000083 0.000026 0.001629 -0.001045 14 H 0.000007 -0.000220 -0.000051 -0.000004 0.001629 -0.001045 15 H -0.000023 0.000048 0.000050 -0.000010 -0.000562 0.001381 16 C 0.001519 0.010822 -0.000393 0.000684 0.001197 0.000504 17 H -0.000949 -0.000393 0.002726 -0.001534 0.007834 -0.002165 18 H 0.000660 0.001519 -0.000949 0.000589 -0.008825 -0.001581 19 H 0.000589 0.000684 -0.001534 0.001216 -0.005973 0.001610 20 O 0.001448 -0.002108 -0.003782 0.004459 -0.223394 0.033397 7 8 9 10 11 12 1 H -0.003877 -0.001379 0.001249 0.000249 0.000193 0.000075 2 C -0.001579 -0.001012 -0.000121 0.000776 -0.000595 -0.000736 3 H 0.003739 0.001671 -0.001836 0.000025 0.000289 0.000016 4 H -0.001093 -0.000526 0.000021 0.000126 -0.000058 -0.000005 5 C -0.043981 -0.043981 0.029909 -0.001420 -0.001420 0.006096 6 C 0.005479 0.005479 -0.025390 -0.000503 -0.000503 -0.003396 7 H 0.020263 0.015910 -0.009609 0.000452 0.001031 -0.004327 8 H 0.015910 0.020263 -0.009609 0.001031 0.000452 -0.004327 9 C -0.009609 -0.009609 0.043982 -0.001829 -0.001829 0.004253 10 H 0.000452 0.001031 -0.001829 0.000850 0.000674 0.000119 11 H 0.001031 0.000452 -0.001829 0.000674 0.000850 0.000119 12 C -0.004327 -0.004327 0.004253 0.000119 0.000119 0.007812 13 H -0.001422 -0.001084 0.001454 -0.000264 -0.000166 0.000259 14 H -0.001084 -0.001422 0.001454 -0.000166 -0.000264 0.000259 15 H 0.000328 0.000328 -0.001637 0.000023 0.000023 0.001153 16 C -0.001012 -0.001579 -0.000121 -0.000595 0.000776 -0.000736 17 H 0.001671 0.003739 -0.001836 0.000289 0.000025 0.000016 18 H -0.001379 -0.003877 0.001249 0.000193 0.000249 0.000075 19 H -0.000526 -0.001093 0.000021 -0.000058 0.000126 -0.000005 20 O 0.028710 0.028710 -0.007321 0.000348 0.000348 -0.001145 13 14 15 16 17 18 1 H 0.000047 0.000007 -0.000023 0.001519 -0.000949 0.000660 2 C -0.000096 -0.000220 0.000048 0.010822 -0.000393 0.001519 3 H -0.000083 -0.000051 0.000050 -0.000393 0.002726 -0.000949 4 H 0.000026 -0.000004 -0.000010 0.000684 -0.001534 0.000589 5 C 0.001629 0.001629 -0.000562 0.001197 0.007834 -0.008825 6 C -0.001045 -0.001045 0.001381 0.000504 -0.002165 -0.001581 7 H -0.001422 -0.001084 0.000328 -0.001012 0.001671 -0.001379 8 H -0.001084 -0.001422 0.000328 -0.001579 0.003739 -0.003877 9 C 0.001454 0.001454 -0.001637 -0.000121 -0.001836 0.001249 10 H -0.000264 -0.000166 0.000023 -0.000595 0.000289 0.000193 11 H -0.000166 -0.000264 0.000023 0.000776 0.000025 0.000249 12 C 0.000259 0.000259 0.001153 -0.000736 0.000016 0.000075 13 H 0.000623 0.000717 -0.000007 -0.000220 -0.000051 0.000007 14 H 0.000717 0.000623 -0.000007 -0.000096 -0.000083 0.000047 15 H -0.000007 -0.000007 0.000539 0.000048 0.000050 -0.000023 16 C -0.000220 -0.000096 0.000048 0.017466 -0.008949 0.004632 17 H -0.000051 -0.000083 0.000050 -0.008949 0.012881 -0.007057 18 H 0.000007 0.000047 -0.000023 0.004632 -0.007057 0.010794 19 H -0.000004 0.000026 -0.000010 0.002580 -0.005172 0.002740 20 O -0.000264 -0.000264 0.000059 -0.002108 -0.003782 0.001448 19 20 1 H 0.000589 0.001448 2 C 0.000684 -0.002108 3 H -0.001534 -0.003782 4 H 0.001216 0.004459 5 C -0.005973 -0.223394 6 C 0.001610 0.033397 7 H -0.000526 0.028710 8 H -0.001093 0.028710 9 C 0.000021 -0.007321 10 H -0.000058 0.000348 11 H 0.000126 0.000348 12 C -0.000005 -0.001145 13 H -0.000004 -0.000264 14 H 0.000026 -0.000264 15 H -0.000010 0.000059 16 C 0.002580 -0.002108 17 H -0.005172 -0.003782 18 H 0.002740 0.001448 19 H 0.003051 0.004459 20 O 0.004459 1.068561 Mulliken charges and spin densities: 1 2 1 H 0.269280 0.000510 2 C -1.328759 0.024415 3 H 0.343995 -0.002739 4 H 0.223096 0.002727 5 C 2.010144 -0.144703 6 C -0.515657 0.121178 7 H 0.295377 0.007695 8 H 0.295378 0.007695 9 C -0.304834 0.022455 10 H 0.233108 0.000320 11 H 0.233107 0.000320 12 C -1.047198 0.005577 13 H 0.261598 0.000054 14 H 0.261598 0.000054 15 H 0.247473 0.001751 16 C -1.328759 0.024416 17 H 0.343995 -0.002739 18 H 0.269280 0.000510 19 H 0.223096 0.002727 20 O -0.985316 0.927778 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.492388 0.024913 5 C 2.010144 -0.144703 6 C 0.075098 0.136567 9 C 0.161381 0.023094 12 C -0.276530 0.007437 16 C -0.492388 0.024913 20 O -0.985316 0.927778 Electronic spatial extent (au): = 983.6229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5696 Y= 0.0000 Z= -1.7339 Tot= 2.3388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5304 YY= -45.1615 ZZ= -48.3419 XY= 0.0000 XZ= -3.7361 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5191 YY= 1.8498 ZZ= -1.3307 XY= 0.0000 XZ= -3.7361 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7539 YYY= 0.0000 ZZZ= -0.3815 XYY= 0.6763 XXY= 0.0000 XXZ= -7.2439 XZZ= -4.9921 YZZ= 0.0000 YYZ= 2.7774 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -864.2828 YYYY= -241.9130 ZZZZ= -225.5754 XXXY= 0.0000 XXXZ= -2.0715 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5899 ZZZY= 0.0000 XXYY= -186.0914 XXZZ= -191.0273 YYZZ= -77.5486 XXYZ= 0.0000 YYXZ= 0.5923 ZZXY= 0.0000 N-N= 3.255635959599D+02 E-N=-1.375556313087D+03 KE= 3.096931498295D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00026 -1.14459 -0.40842 -0.38179 2 C(13) 0.01192 13.40563 4.78346 4.47164 3 H(1) 0.00033 1.48598 0.53024 0.49567 4 H(1) -0.00046 -2.07544 -0.74057 -0.69229 5 C(13) -0.02883 -32.41124 -11.56513 -10.81122 6 C(13) 0.06992 78.60013 28.04648 26.21818 7 H(1) -0.00152 -6.81041 -2.43012 -2.27171 8 H(1) -0.00152 -6.81042 -2.43013 -2.27171 9 C(13) 0.01003 11.27952 4.02481 3.76244 10 H(1) -0.00030 -1.32666 -0.47339 -0.44253 11 H(1) -0.00030 -1.32666 -0.47338 -0.44253 12 C(13) 0.00496 5.57856 1.99057 1.86081 13 H(1) -0.00003 -0.12252 -0.04372 -0.04087 14 H(1) -0.00003 -0.12252 -0.04372 -0.04087 15 H(1) 0.00132 5.88809 2.10102 1.96406 16 C(13) 0.01192 13.40571 4.78349 4.47166 17 H(1) 0.00033 1.48600 0.53024 0.49568 18 H(1) -0.00026 -1.14460 -0.40842 -0.38180 19 H(1) -0.00046 -2.07545 -0.74057 -0.69230 20 O(17) 0.03168 -19.20543 -6.85298 -6.40624 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006116 0.008675 -0.002559 2 Atom -0.020496 0.011456 0.009040 3 Atom -0.003175 -0.002419 0.005594 4 Atom -0.004183 -0.001920 0.006103 5 Atom 0.028888 -0.047903 0.019015 6 Atom 0.152756 -0.077532 -0.075224 7 Atom 0.010871 -0.003009 -0.007862 8 Atom 0.010871 -0.003009 -0.007862 9 Atom 0.020723 -0.020051 -0.000672 10 Atom 0.000712 -0.001989 0.001277 11 Atom 0.000712 -0.001989 0.001277 12 Atom 0.013187 -0.006716 -0.006471 13 Atom 0.002937 -0.001358 -0.001579 14 Atom 0.002937 -0.001358 -0.001579 15 Atom 0.001832 -0.001739 -0.000093 16 Atom -0.020496 0.011456 0.009041 17 Atom -0.003175 -0.002419 0.005594 18 Atom -0.006116 0.008675 -0.002559 19 Atom -0.004183 -0.001920 0.006103 20 Atom 2.311815 -1.740951 -0.570864 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003525 0.001797 -0.007616 2 Atom -0.000955 0.002815 -0.030048 3 Atom -0.000417 0.003165 -0.004507 4 Atom 0.003272 -0.004364 -0.009837 5 Atom 0.000000 -0.002547 0.000000 6 Atom 0.000000 -0.021707 0.000000 7 Atom -0.013822 -0.003798 0.008535 8 Atom 0.013822 -0.003798 -0.008535 9 Atom 0.000000 0.028705 0.000000 10 Atom 0.001660 0.004259 0.003844 11 Atom -0.001660 0.004259 -0.003844 12 Atom 0.000000 -0.001183 0.000000 13 Atom -0.001603 -0.000317 0.000720 14 Atom 0.001603 -0.000317 -0.000720 15 Atom 0.000000 0.001342 0.000000 16 Atom 0.000955 0.002815 0.030049 17 Atom 0.000417 0.003165 0.004507 18 Atom 0.003525 0.001797 0.007616 19 Atom -0.003272 -0.004364 0.009837 20 Atom 0.000002 -2.168820 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0069 -3.693 -1.318 -1.232 0.9795 0.1654 -0.1146 1 H(1) Bbb -0.0064 -3.418 -1.219 -1.140 0.0271 0.4557 0.8897 Bcc 0.0133 7.110 2.537 2.372 -0.1994 0.8746 -0.4419 Baa -0.0216 -2.904 -1.036 -0.969 0.7981 -0.3923 -0.4574 2 C(13) Bbb -0.0188 -2.522 -0.900 -0.841 0.6010 0.5727 0.5575 Bcc 0.0404 5.426 1.936 1.810 -0.0433 0.7198 -0.6928 Baa -0.0051 -2.737 -0.977 -0.913 -0.5939 0.6640 0.4543 3 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 0.7627 0.6444 0.0552 Bcc 0.0084 4.497 1.605 1.500 0.2561 -0.3793 0.8891 Baa -0.0086 -4.566 -1.629 -1.523 -0.0941 0.8395 0.5352 4 H(1) Bbb -0.0058 -3.074 -1.097 -1.025 0.9547 -0.0765 0.2877 Bcc 0.0143 7.640 2.726 2.548 -0.2825 -0.5380 0.7942 Baa -0.0479 -6.428 -2.294 -2.144 0.0000 1.0000 0.0000 5 C(13) Bbb 0.0184 2.469 0.881 0.823 0.2359 0.0000 0.9718 Bcc 0.0295 3.959 1.413 1.321 0.9718 0.0000 -0.2359 Baa -0.0775 -10.404 -3.712 -3.470 0.0000 1.0000 0.0000 6 C(13) Bbb -0.0773 -10.369 -3.700 -3.459 0.0940 0.0000 0.9956 Bcc 0.1548 20.773 7.412 6.929 0.9956 0.0000 -0.0940 Baa -0.0159 -8.486 -3.028 -2.831 0.2828 0.7214 -0.6321 7 H(1) Bbb -0.0056 -2.977 -1.062 -0.993 0.5308 0.4312 0.7296 Bcc 0.0215 11.463 4.090 3.824 0.7990 -0.5418 -0.2610 Baa -0.0159 -8.486 -3.028 -2.831 -0.2828 0.7214 0.6321 8 H(1) Bbb -0.0056 -2.977 -1.062 -0.993 0.5308 -0.4313 0.7296 Bcc 0.0215 11.463 4.090 3.824 0.7990 0.5418 -0.2610 Baa -0.0206 -2.765 -0.987 -0.922 -0.5704 0.0000 0.8213 9 C(13) Bbb -0.0201 -2.691 -0.960 -0.898 0.0000 1.0000 0.0000 Bcc 0.0407 5.456 1.947 1.820 0.8213 0.0000 0.5704 Baa -0.0048 -2.573 -0.918 -0.858 0.2838 0.7093 -0.6452 10 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.7621 -0.5753 -0.2972 Bcc 0.0070 3.747 1.337 1.250 0.5820 0.4073 0.7038 Baa -0.0048 -2.573 -0.918 -0.858 -0.2838 0.7093 0.6452 11 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.7621 0.5753 -0.2972 Bcc 0.0070 3.747 1.337 1.250 0.5820 -0.4073 0.7038 Baa -0.0067 -0.901 -0.322 -0.301 0.0000 1.0000 0.0000 12 C(13) Bbb -0.0065 -0.878 -0.313 -0.293 0.0599 0.0000 0.9982 Bcc 0.0133 1.779 0.635 0.593 0.9982 0.0000 -0.0599 Baa -0.0024 -1.257 -0.449 -0.419 0.1922 0.7579 -0.6234 13 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.2809 0.5662 0.7750 Bcc 0.0035 1.880 0.671 0.627 0.9403 -0.3240 -0.1041 Baa -0.0024 -1.257 -0.449 -0.419 -0.1922 0.7579 0.6234 14 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.2809 -0.5662 0.7750 Bcc 0.0035 1.880 0.671 0.627 0.9403 0.3240 -0.1041 Baa -0.0017 -0.928 -0.331 -0.309 0.0000 1.0000 0.0000 15 H(1) Bbb -0.0008 -0.417 -0.149 -0.139 -0.4567 0.0000 0.8896 Bcc 0.0025 1.345 0.480 0.449 0.8896 0.0000 0.4567 Baa -0.0216 -2.904 -1.036 -0.969 0.7981 0.3923 -0.4574 16 C(13) Bbb -0.0188 -2.522 -0.900 -0.841 0.6010 -0.5727 0.5575 Bcc 0.0404 5.426 1.936 1.810 0.0433 0.7198 0.6928 Baa -0.0051 -2.737 -0.977 -0.913 0.5939 0.6640 -0.4543 17 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 0.7627 -0.6444 0.0552 Bcc 0.0084 4.497 1.605 1.500 0.2561 0.3793 0.8891 Baa -0.0069 -3.693 -1.318 -1.232 0.9795 -0.1654 -0.1146 18 H(1) Bbb -0.0064 -3.418 -1.219 -1.140 0.0271 -0.4557 0.8897 Bcc 0.0133 7.110 2.537 2.372 0.1994 0.8746 0.4419 Baa -0.0086 -4.566 -1.629 -1.523 0.0941 0.8395 -0.5352 19 H(1) Bbb -0.0058 -3.074 -1.097 -1.025 0.9547 0.0765 0.2877 Bcc 0.0143 7.640 2.726 2.548 -0.2825 0.5380 0.7942 Baa -1.7410 125.974 44.951 42.020 0.0000 1.0000 0.0000 20 O(17) Bbb -1.7336 125.442 44.761 41.843 0.4725 0.0000 0.8813 Bcc 3.4746 -251.416 -89.712 -83.864 0.8813 0.0000 -0.4725 --------------------------------------------------------------------------------- 1\1\GINC-NODE378\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M002\\0,2\H,-1.0285913 442,-2.1542289114,-0.1240085124\C,-1.3015169918,-1.2679287545,-0.69562 23525\H,-0.7629584391,-1.274847,-1.6427603071\H,-2.3680749714,-1.31452 80227,-0.9148242302\C,-0.9998874676,0.0000001423,0.1095195369\C,0.4770 05486,0.000001952,0.6270499155\H,0.6059238858,-0.8788022079,1.26107291 85\H,0.605923832,0.8788105127,1.2610668212\C,1.534069641,-0.0000018983 ,-0.4723881821\H,1.4099873244,0.8761946774,-1.1105027263\H,1.409987957 7,-0.8762035141,-1.1104959224\C,2.9401334328,0.0000009002,0.1164982673 \H,3.1046119184,-0.8809898787,0.7386084368\H,3.1046113656,0.8809967648 ,0.738601381\H,3.6942367551,-0.0000020171,-0.6702613908\C,-1.301517474 1,1.2679244209,-0.695629487\H,-0.7629584842,1.2748377629,-1.6427672267 \H,-1.028592665,2.1542278857,-0.1240203887\H,-2.3680753814,1.314521781 3,-0.9148321258\O,-1.70319538,0.0000034045,1.2847835749\\Version=EM64L -G09RevD.01\State=2-A\HF=-311.6507647\S2=0.754387\S2-1=0.\S2A=0.750015 \RMSD=8.963e-09\RMSF=1.996e-05\Dipole=0.6165311,-0.0000018,-0.6830838\ Quadrupole=-0.3777137,1.3752589,-0.9975452,0.0000068,2.7767786,-0.0000 07\PG=C01 [X(C6H13O1)]\\@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 1 days 13 hours 54 minutes 32.3 seconds. File lengths (MBytes): RWF= 410 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 00:11:09 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-ma-r-Conf02-avtz.chk" ---- M002 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.0285913442,-2.1542289114,-0.1240085124 C,0,-1.3015169918,-1.2679287545,-0.6956223525 H,0,-0.7629584391,-1.274847,-1.6427603071 H,0,-2.3680749714,-1.3145280227,-0.9148242302 C,0,-0.9998874676,0.0000001423,0.1095195369 C,0,0.477005486,0.000001952,0.6270499155 H,0,0.6059238858,-0.8788022079,1.2610729185 H,0,0.605923832,0.8788105127,1.2610668212 C,0,1.534069641,-0.0000018983,-0.4723881821 H,0,1.4099873244,0.8761946774,-1.1105027263 H,0,1.4099879577,-0.8762035141,-1.1104959224 C,0,2.9401334328,0.0000009002,0.1164982673 H,0,3.1046119184,-0.8809898787,0.7386084368 H,0,3.1046113656,0.8809967648,0.738601381 H,0,3.6942367551,-0.0000020171,-0.6702613908 C,0,-1.3015174741,1.2679244209,-0.695629487 H,0,-0.7629584842,1.2748377629,-1.6427672267 H,0,-1.028592665,2.1542278857,-0.1240203887 H,0,-2.3680753814,1.3145217813,-0.9148321258 O,0,-1.70319538,0.0000034045,1.2847835749 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.532 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5649 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.532 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.3696 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5252 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.091 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5244 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.091 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0898 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.0941 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4168 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3812 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.9757 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.3951 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4984 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.0769 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 111.717 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 110.4799 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 111.0769 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 101.586 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 110.4799 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6752 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.6752 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.5629 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2776 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.6901 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.6902 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.0471 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.0471 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 111.1494 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8556 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3201 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.3201 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0599 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0599 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.061 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7108 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8993 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8993 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.3951 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.3812 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 109.4984 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 109.0941 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 107.9757 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.4168 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 52.2744 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) 176.9099 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -59.6698 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -69.0817 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 55.5538 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 178.9741 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 171.5547 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -63.8098 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 59.6105 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -59.8092 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -175.1947 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 62.498 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 175.1946 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 59.8091 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) -62.4981 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 57.6927 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) -57.6928 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -55.5538 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) -176.9099 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 63.8098 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 69.0817 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -52.2744 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -171.5547 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) -178.9741 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 59.6697 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -59.6105 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 58.7492 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -58.7492 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 179.9556 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 62.4572 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -58.7936 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -62.4572 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) -179.9556 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) 58.7936 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 59.9204 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -59.9205 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) -178.4037 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 61.7554 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) -58.3242 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -61.7554 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 178.4037 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 58.3242 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 -1.028591 -2.154229 -0.124009 2 6 0 -1.301517 -1.267929 -0.695622 3 1 0 -0.762958 -1.274847 -1.642760 4 1 0 -2.368075 -1.314528 -0.914824 5 6 0 -0.999887 0.000000 0.109520 6 6 0 0.477005 0.000002 0.627050 7 1 0 0.605924 -0.878802 1.261073 8 1 0 0.605924 0.878811 1.261067 9 6 0 1.534070 -0.000002 -0.472388 10 1 0 1.409987 0.876195 -1.110503 11 1 0 1.409988 -0.876204 -1.110496 12 6 0 2.940133 0.000001 0.116498 13 1 0 3.104612 -0.880990 0.738608 14 1 0 3.104611 0.880997 0.738601 15 1 0 3.694237 -0.000002 -0.670261 16 6 0 -1.301517 1.267924 -0.695629 17 1 0 -0.762958 1.274838 -1.642767 18 1 0 -1.028593 2.154228 -0.124020 19 1 0 -2.368075 1.314522 -0.914832 20 8 0 -1.703195 0.000003 1.284784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089385 0.000000 3 H 1.774959 1.089570 0.000000 4 H 1.767683 1.089847 1.762914 0.000000 5 C 2.167040 1.531952 2.179875 2.156201 0.000000 6 C 2.733427 2.553478 2.883538 3.492828 1.564944 7 H 2.493352 2.760146 3.234646 3.710668 2.162637 8 H 3.713408 3.474975 3.865785 4.288345 2.162637 9 C 3.365902 3.114165 2.875994 4.141312 2.599914 10 H 4.012892 3.481616 3.103542 4.371649 2.839660 11 H 2.924581 2.770889 2.272426 3.808435 2.839660 12 C 4.522093 4.500976 4.293381 5.564952 3.940027 13 H 4.410058 4.649808 4.558963 5.733419 4.244857 14 H 5.200005 5.107724 5.027588 6.124087 4.244857 15 H 5.219597 5.154206 4.736832 6.208012 4.758451 16 C 3.480283 2.535853 2.766367 2.802615 1.531952 17 H 3.759746 2.766368 2.549685 3.132270 2.179875 18 H 4.308457 3.480283 3.759746 3.801559 2.167040 19 H 3.801559 2.802615 3.132269 2.629050 2.156201 20 O 2.660921 2.385583 3.328634 2.647325 1.369630 6 7 8 9 10 6 C 0.000000 7 H 1.091285 0.000000 8 H 1.091285 1.757613 0.000000 9 C 1.525172 2.153748 2.153748 0.000000 10 H 2.158068 3.057925 2.504170 1.091012 0.000000 11 H 2.158068 2.504169 3.057925 1.091012 1.752398 12 C 2.515484 2.744245 2.744245 1.524402 2.148161 13 H 2.773609 2.552727 3.100533 2.170082 3.062460 14 H 2.773609 3.100534 2.552727 2.170082 2.508179 15 H 3.468947 3.747001 3.747001 2.169211 2.485826 16 C 2.553478 3.474975 2.760145 3.114166 2.770890 17 H 2.883537 3.865785 3.234645 2.875994 2.272425 18 H 2.733427 3.713408 2.493351 3.365903 2.924583 19 H 3.492828 4.288345 3.710667 4.141312 3.808435 20 O 2.277255 2.470808 2.470809 3.683414 4.024551 11 12 13 14 15 11 H 0.000000 12 C 2.148161 0.000000 13 H 2.508179 1.090972 0.000000 14 H 3.062460 1.090972 1.761987 0.000000 15 H 2.485825 1.089799 1.763154 1.763154 0.000000 16 C 3.481618 4.500976 5.107724 4.649807 5.154206 17 H 3.103544 4.293380 5.027588 4.558961 4.736832 18 H 4.012895 4.522094 5.200005 4.410058 5.219598 19 H 4.371650 5.564952 6.124087 5.733418 6.208012 20 O 4.024551 4.788047 4.918279 4.918279 5.740599 16 17 18 19 20 16 C 0.000000 17 H 1.089570 0.000000 18 H 1.089385 1.774959 0.000000 19 H 1.089847 1.762914 1.767683 0.000000 20 O 2.385583 3.328634 2.660921 2.647326 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1.029814 2.154229 -0.124830 2 6 0 1.301892 1.267928 -0.696847 3 1 0 0.761931 1.274845 -1.643186 4 1 0 2.368124 1.314527 -0.917630 5 6 0 1.001457 0.000000 0.108742 6 6 0 -0.474668 -0.000001 0.628461 7 1 0 -0.602646 0.878803 1.262674 8 1 0 -0.602646 -0.878809 1.262669 9 6 0 -1.533360 0.000002 -0.469409 10 1 0 -1.410224 -0.876196 -1.107706 11 1 0 -1.410224 0.876203 -1.107701 12 6 0 -2.938550 -0.000001 0.121561 13 1 0 -3.102106 0.880991 0.743913 14 1 0 -3.102105 -0.880996 0.743908 15 1 0 -3.693818 0.000002 -0.664080 16 6 0 1.301893 -1.267925 -0.696852 17 1 0 0.761930 -1.274839 -1.643190 18 1 0 1.029815 -2.154228 -0.124838 19 1 0 2.368125 -1.314523 -0.917635 20 8 0 1.706506 -0.000003 1.282962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2449756 1.4621901 1.4608214 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 325.5762662649 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 = 325.5635959599 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.73D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf02-avtz.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 = 0.7544 S= 0.5022 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) = -311.650764747 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.11472917D+03 **** Warning!!: The largest beta MO coefficient is 0.10547220D+03 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= 5.36D-14 1.59D-09 XBig12= 6.35D+01 2.11D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 4.08D+00 4.19D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 1.43D-01 9.32D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 1.91D-03 5.72D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 2.47D-05 6.86D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 2.08D-07 6.38D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 2.46D-09 5.65D-06. 28 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 2.48D-11 5.21D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 2.44D-13 3.66D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 2.41D-15 4.12D-09. 3 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 1.45D-15 3.19D-09. 3 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 7.43D-16 2.47D-09. 2 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 1.19D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 462 with 63 vectors. Isotropic polarizability for W= 0.000000 81.12 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28399 -10.34898 -10.29778 -10.29170 -10.27952 Alpha occ. eigenvalues -- -10.27658 -10.27657 -1.13157 -0.91131 -0.85965 Alpha occ. eigenvalues -- -0.79531 -0.79020 -0.70256 -0.63783 -0.57214 Alpha occ. eigenvalues -- -0.56991 -0.54586 -0.53320 -0.50568 -0.48661 Alpha occ. eigenvalues -- -0.48438 -0.46216 -0.45771 -0.45621 -0.44393 Alpha occ. eigenvalues -- -0.42745 -0.41924 -0.37730 -0.36156 Alpha virt. eigenvalues -- 0.02906 0.03630 0.03907 0.04168 0.05312 Alpha virt. eigenvalues -- 0.05389 0.05858 0.05995 0.06705 0.07647 Alpha virt. eigenvalues -- 0.08081 0.08266 0.09459 0.09638 0.11108 Alpha virt. eigenvalues -- 0.11370 0.11850 0.12249 0.12303 0.12936 Alpha virt. eigenvalues -- 0.13683 0.13975 0.14285 0.14490 0.14747 Alpha virt. eigenvalues -- 0.15213 0.15301 0.15746 0.16286 0.17678 Alpha virt. eigenvalues -- 0.18148 0.18275 0.18536 0.19226 0.19990 Alpha virt. eigenvalues -- 0.20844 0.21499 0.21950 0.22766 0.23262 Alpha virt. eigenvalues -- 0.23795 0.24428 0.25174 0.25796 0.25895 Alpha virt. eigenvalues -- 0.26529 0.27590 0.28081 0.28534 0.28983 Alpha virt. eigenvalues -- 0.28985 0.30031 0.30319 0.30557 0.31264 Alpha virt. eigenvalues -- 0.31912 0.32491 0.32971 0.33830 0.34291 Alpha virt. eigenvalues -- 0.34653 0.34802 0.35133 0.35597 0.36309 Alpha virt. eigenvalues -- 0.36506 0.37077 0.37848 0.37925 0.38276 Alpha virt. eigenvalues -- 0.38816 0.39059 0.39342 0.39889 0.40407 Alpha virt. eigenvalues -- 0.40565 0.41468 0.41599 0.42594 0.42721 Alpha virt. eigenvalues -- 0.42743 0.43358 0.43595 0.44110 0.44510 Alpha virt. eigenvalues -- 0.45217 0.45562 0.46115 0.46682 0.46904 Alpha virt. eigenvalues -- 0.47945 0.48480 0.48809 0.48834 0.50245 Alpha virt. eigenvalues -- 0.50343 0.51114 0.51486 0.52192 0.52889 Alpha virt. eigenvalues -- 0.53945 0.54402 0.54475 0.54684 0.54966 Alpha virt. eigenvalues -- 0.55285 0.56663 0.57850 0.58626 0.58915 Alpha virt. eigenvalues -- 0.59100 0.59985 0.60154 0.60234 0.60513 Alpha virt. eigenvalues -- 0.61739 0.62124 0.62324 0.64092 0.64200 Alpha virt. eigenvalues -- 0.65623 0.65794 0.67537 0.67640 0.68344 Alpha virt. eigenvalues -- 0.68541 0.69625 0.70579 0.71157 0.72166 Alpha virt. eigenvalues -- 0.73052 0.73414 0.74096 0.74200 0.74472 Alpha virt. eigenvalues -- 0.76167 0.77510 0.78235 0.78533 0.78982 Alpha virt. eigenvalues -- 0.79848 0.80244 0.81266 0.81629 0.81856 Alpha virt. eigenvalues -- 0.82539 0.83119 0.84010 0.84116 0.84589 Alpha virt. eigenvalues -- 0.86104 0.86253 0.86717 0.87961 0.88566 Alpha virt. eigenvalues -- 0.88944 0.89233 0.89658 0.90408 0.90671 Alpha virt. eigenvalues -- 0.92339 0.92368 0.93163 0.93724 0.94139 Alpha virt. eigenvalues -- 0.94590 0.95461 0.95561 0.97248 0.97897 Alpha virt. eigenvalues -- 0.97951 0.98641 0.99365 1.00409 1.01423 Alpha virt. eigenvalues -- 1.01972 1.02527 1.03085 1.04754 1.05008 Alpha virt. eigenvalues -- 1.05753 1.06594 1.07202 1.08873 1.09474 Alpha virt. eigenvalues -- 1.09647 1.09915 1.10367 1.11380 1.11390 Alpha virt. eigenvalues -- 1.11863 1.13409 1.13919 1.14559 1.14797 Alpha virt. eigenvalues -- 1.16342 1.16754 1.17264 1.17621 1.17783 Alpha virt. eigenvalues -- 1.19197 1.19408 1.19975 1.20685 1.21650 Alpha virt. eigenvalues -- 1.21751 1.23132 1.24279 1.25499 1.26372 Alpha virt. eigenvalues -- 1.27071 1.28048 1.29660 1.30366 1.30393 Alpha virt. eigenvalues -- 1.31615 1.32074 1.32434 1.34066 1.34788 Alpha virt. eigenvalues -- 1.35401 1.36105 1.37092 1.37810 1.38155 Alpha virt. eigenvalues -- 1.39136 1.41089 1.41828 1.42047 1.42677 Alpha virt. eigenvalues -- 1.43054 1.43093 1.44513 1.44520 1.45439 Alpha virt. eigenvalues -- 1.47361 1.47604 1.49203 1.49706 1.51164 Alpha virt. eigenvalues -- 1.52143 1.52179 1.52837 1.53215 1.55025 Alpha virt. eigenvalues -- 1.55866 1.56535 1.57398 1.57824 1.58522 Alpha virt. eigenvalues -- 1.59507 1.60126 1.60604 1.60712 1.61678 Alpha virt. eigenvalues -- 1.63098 1.63122 1.63365 1.63650 1.64049 Alpha virt. eigenvalues -- 1.64620 1.64671 1.65927 1.67977 1.68098 Alpha virt. eigenvalues -- 1.69198 1.70335 1.70502 1.71273 1.71882 Alpha virt. eigenvalues -- 1.72392 1.72428 1.73607 1.73782 1.76034 Alpha virt. eigenvalues -- 1.77000 1.77926 1.78711 1.78921 1.79932 Alpha virt. eigenvalues -- 1.80916 1.81646 1.82024 1.82887 1.84717 Alpha virt. eigenvalues -- 1.85608 1.85896 1.86584 1.87433 1.87762 Alpha virt. eigenvalues -- 1.89351 1.90904 1.91682 1.92538 1.93124 Alpha virt. eigenvalues -- 1.94304 1.95563 1.96210 1.96681 1.98336 Alpha virt. eigenvalues -- 1.99737 2.00609 2.01882 2.02169 2.04833 Alpha virt. eigenvalues -- 2.05592 2.05974 2.06412 2.08035 2.09438 Alpha virt. eigenvalues -- 2.09775 2.10585 2.11501 2.12665 2.13457 Alpha virt. eigenvalues -- 2.14585 2.16464 2.16516 2.17670 2.18119 Alpha virt. eigenvalues -- 2.18829 2.20610 2.21593 2.22698 2.23629 Alpha virt. eigenvalues -- 2.25340 2.27516 2.29018 2.29105 2.30925 Alpha virt. eigenvalues -- 2.32880 2.34007 2.35434 2.35993 2.36118 Alpha virt. eigenvalues -- 2.39801 2.40685 2.41205 2.42157 2.45445 Alpha virt. eigenvalues -- 2.46463 2.47257 2.50989 2.53836 2.56508 Alpha virt. eigenvalues -- 2.57952 2.59688 2.62712 2.63142 2.66172 Alpha virt. eigenvalues -- 2.69026 2.69840 2.71965 2.73656 2.77112 Alpha virt. eigenvalues -- 2.83526 2.88918 2.92043 2.96099 2.99509 Alpha virt. eigenvalues -- 3.01354 3.02738 3.06312 3.07376 3.12115 Alpha virt. eigenvalues -- 3.15455 3.21967 3.22677 3.23887 3.24202 Alpha virt. eigenvalues -- 3.24420 3.29045 3.29689 3.29980 3.31212 Alpha virt. eigenvalues -- 3.31878 3.34300 3.36903 3.36933 3.39168 Alpha virt. eigenvalues -- 3.39861 3.42015 3.43461 3.43747 3.45005 Alpha virt. eigenvalues -- 3.47577 3.48340 3.49120 3.49401 3.50318 Alpha virt. eigenvalues -- 3.50537 3.53016 3.53147 3.54626 3.55802 Alpha virt. eigenvalues -- 3.57063 3.57111 3.58190 3.58753 3.59586 Alpha virt. eigenvalues -- 3.60688 3.63577 3.65041 3.65481 3.66058 Alpha virt. eigenvalues -- 3.66461 3.67676 3.69526 3.69633 3.72251 Alpha virt. eigenvalues -- 3.72488 3.73333 3.73729 3.74742 3.75030 Alpha virt. eigenvalues -- 3.77548 3.77648 3.80432 3.81327 3.82675 Alpha virt. eigenvalues -- 3.83579 3.83757 3.85969 3.87484 3.88058 Alpha virt. eigenvalues -- 3.88537 3.89755 3.90471 3.92034 3.93823 Alpha virt. eigenvalues -- 3.94402 3.96070 3.97019 3.97662 4.01519 Alpha virt. eigenvalues -- 4.01872 4.03077 4.03199 4.03474 4.04137 Alpha virt. eigenvalues -- 4.06481 4.07800 4.09769 4.09859 4.12563 Alpha virt. eigenvalues -- 4.14228 4.15282 4.15417 4.16227 4.17947 Alpha virt. eigenvalues -- 4.18757 4.21888 4.25161 4.25799 4.25971 Alpha virt. eigenvalues -- 4.27627 4.27729 4.28277 4.31958 4.37591 Alpha virt. eigenvalues -- 4.38659 4.38727 4.41723 4.42428 4.43804 Alpha virt. eigenvalues -- 4.45220 4.46091 4.46241 4.50800 4.51827 Alpha virt. eigenvalues -- 4.52065 4.52823 4.54521 4.55489 4.55862 Alpha virt. eigenvalues -- 4.59618 4.60088 4.60710 4.61109 4.61822 Alpha virt. eigenvalues -- 4.63688 4.65106 4.65958 4.68630 4.70415 Alpha virt. eigenvalues -- 4.70493 4.72742 4.73151 4.75224 4.77458 Alpha virt. eigenvalues -- 4.79270 4.80808 4.82165 4.85211 4.85980 Alpha virt. eigenvalues -- 4.86334 4.90222 4.90224 4.92806 4.95617 Alpha virt. eigenvalues -- 4.96676 4.98060 4.99884 5.01330 5.03001 Alpha virt. eigenvalues -- 5.03194 5.04546 5.06309 5.07815 5.08217 Alpha virt. eigenvalues -- 5.10150 5.13046 5.15161 5.16054 5.17877 Alpha virt. eigenvalues -- 5.18339 5.19621 5.20360 5.21119 5.21483 Alpha virt. eigenvalues -- 5.22622 5.24486 5.28162 5.30767 5.32598 Alpha virt. eigenvalues -- 5.33843 5.34875 5.35746 5.36314 5.38504 Alpha virt. eigenvalues -- 5.41319 5.42310 5.44429 5.45218 5.47997 Alpha virt. eigenvalues -- 5.48734 5.50901 5.51416 5.54377 5.56280 Alpha virt. eigenvalues -- 5.56500 5.59193 5.61993 5.65616 5.70358 Alpha virt. eigenvalues -- 5.71690 5.76064 5.83167 5.83317 5.87618 Alpha virt. eigenvalues -- 5.88991 5.89767 5.93003 5.93479 5.96106 Alpha virt. eigenvalues -- 5.97591 5.97775 6.01909 6.02502 6.05895 Alpha virt. eigenvalues -- 6.06752 6.09398 6.10850 6.28828 6.33851 Alpha virt. eigenvalues -- 6.39026 6.43052 6.49945 6.54175 6.57951 Alpha virt. eigenvalues -- 6.59669 6.62963 6.66622 6.67011 6.74664 Alpha virt. eigenvalues -- 6.76437 6.78640 6.79096 6.83697 7.11897 Alpha virt. eigenvalues -- 7.12346 7.17260 7.52031 7.56036 7.56844 Alpha virt. eigenvalues -- 15.17043 17.09576 17.42051 17.57564 17.73814 Alpha virt. eigenvalues -- 18.11913 19.20865 Beta occ. eigenvalues -- -19.26438 -10.34940 -10.29580 -10.29131 -10.27940 Beta occ. eigenvalues -- -10.27623 -10.27622 -1.08100 -0.90361 -0.85140 Beta occ. eigenvalues -- -0.79436 -0.78532 -0.69738 -0.62933 -0.57072 Beta occ. eigenvalues -- -0.55233 -0.53510 -0.52974 -0.50406 -0.48334 Beta occ. eigenvalues -- -0.46643 -0.45852 -0.45712 -0.44076 -0.42444 Beta occ. eigenvalues -- -0.41807 -0.41515 -0.34201 Beta virt. eigenvalues -- -0.05563 0.02926 0.03706 0.03899 0.04189 Beta virt. eigenvalues -- 0.05331 0.05439 0.05870 0.05970 0.06739 Beta virt. eigenvalues -- 0.07665 0.08130 0.08273 0.09554 0.09641 Beta virt. eigenvalues -- 0.11118 0.11410 0.11890 0.12262 0.12378 Beta virt. eigenvalues -- 0.12963 0.13649 0.14013 0.14297 0.14678 Beta virt. eigenvalues -- 0.14781 0.15224 0.15409 0.15782 0.16303 Beta virt. eigenvalues -- 0.17721 0.18173 0.18310 0.18551 0.19341 Beta virt. eigenvalues -- 0.20047 0.20855 0.21522 0.22014 0.22735 Beta virt. eigenvalues -- 0.23288 0.23957 0.24484 0.25169 0.25861 Beta virt. eigenvalues -- 0.26059 0.26567 0.27601 0.28308 0.28530 Beta virt. eigenvalues -- 0.29088 0.29157 0.30372 0.30411 0.30971 Beta virt. eigenvalues -- 0.31427 0.31963 0.32498 0.33071 0.33869 Beta virt. eigenvalues -- 0.34349 0.34727 0.34816 0.35138 0.35650 Beta virt. eigenvalues -- 0.36332 0.36769 0.37172 0.37923 0.37931 Beta virt. eigenvalues -- 0.38509 0.38826 0.39170 0.39364 0.39938 Beta virt. eigenvalues -- 0.40419 0.40585 0.41494 0.41667 0.42695 Beta virt. eigenvalues -- 0.42768 0.42798 0.43351 0.43671 0.44344 Beta virt. eigenvalues -- 0.44611 0.45221 0.45606 0.46405 0.46673 Beta virt. eigenvalues -- 0.47023 0.48111 0.48528 0.48808 0.48884 Beta virt. eigenvalues -- 0.50270 0.50356 0.51184 0.51501 0.52269 Beta virt. eigenvalues -- 0.52930 0.53978 0.54491 0.54495 0.54709 Beta virt. eigenvalues -- 0.55068 0.55304 0.56702 0.57850 0.58633 Beta virt. eigenvalues -- 0.58968 0.59137 0.60028 0.60185 0.60343 Beta virt. eigenvalues -- 0.60528 0.61754 0.62233 0.62548 0.64102 Beta virt. eigenvalues -- 0.64325 0.65684 0.66117 0.67635 0.67804 Beta virt. eigenvalues -- 0.68383 0.68665 0.69986 0.70620 0.71187 Beta virt. eigenvalues -- 0.72168 0.73263 0.73424 0.74106 0.74201 Beta virt. eigenvalues -- 0.74730 0.76341 0.77522 0.78318 0.78575 Beta virt. eigenvalues -- 0.79139 0.79942 0.80306 0.81323 0.81648 Beta virt. eigenvalues -- 0.81874 0.82609 0.83214 0.84040 0.84161 Beta virt. eigenvalues -- 0.84687 0.86111 0.86307 0.86760 0.88008 Beta virt. eigenvalues -- 0.88559 0.89015 0.89232 0.89808 0.90409 Beta virt. eigenvalues -- 0.90650 0.92357 0.92542 0.93250 0.93734 Beta virt. eigenvalues -- 0.94182 0.94627 0.95447 0.95617 0.97283 Beta virt. eigenvalues -- 0.97963 0.98040 0.98687 0.99582 1.00500 Beta virt. eigenvalues -- 1.01539 1.02134 1.02566 1.03151 1.04794 Beta virt. eigenvalues -- 1.05026 1.05969 1.06676 1.07196 1.08935 Beta virt. eigenvalues -- 1.09607 1.09659 1.09935 1.10428 1.11393 Beta virt. eigenvalues -- 1.11522 1.12033 1.13495 1.14109 1.14565 Beta virt. eigenvalues -- 1.14971 1.16391 1.16731 1.17262 1.17644 Beta virt. eigenvalues -- 1.17791 1.19273 1.19617 1.19993 1.20731 Beta virt. eigenvalues -- 1.21751 1.21805 1.23193 1.24356 1.25607 Beta virt. eigenvalues -- 1.26554 1.27120 1.28067 1.29679 1.30395 Beta virt. eigenvalues -- 1.30436 1.31817 1.32100 1.32470 1.34093 Beta virt. eigenvalues -- 1.34863 1.35467 1.36211 1.37091 1.38144 Beta virt. eigenvalues -- 1.38622 1.39319 1.41108 1.41895 1.42070 Beta virt. eigenvalues -- 1.42826 1.43066 1.43189 1.44626 1.44711 Beta virt. eigenvalues -- 1.45791 1.47372 1.47673 1.49220 1.49778 Beta virt. eigenvalues -- 1.51280 1.52210 1.52227 1.52845 1.53420 Beta virt. eigenvalues -- 1.55051 1.55884 1.56710 1.57415 1.57930 Beta virt. eigenvalues -- 1.58532 1.59550 1.60152 1.60654 1.60775 Beta virt. eigenvalues -- 1.61711 1.63166 1.63173 1.63509 1.63722 Beta virt. eigenvalues -- 1.64195 1.64641 1.64759 1.65973 1.68134 Beta virt. eigenvalues -- 1.68265 1.69233 1.70379 1.70546 1.71311 Beta virt. eigenvalues -- 1.72057 1.72448 1.72701 1.73656 1.73846 Beta virt. eigenvalues -- 1.76131 1.77073 1.78047 1.78783 1.79108 Beta virt. eigenvalues -- 1.80030 1.80945 1.81771 1.82112 1.82966 Beta virt. eigenvalues -- 1.84752 1.85648 1.86037 1.86687 1.87489 Beta virt. eigenvalues -- 1.88021 1.89536 1.91041 1.91849 1.92600 Beta virt. eigenvalues -- 1.93208 1.94455 1.95749 1.96262 1.96801 Beta virt. eigenvalues -- 1.98717 1.99895 2.00803 2.02001 2.02287 Beta virt. eigenvalues -- 2.04931 2.05791 2.06041 2.06486 2.08112 Beta virt. eigenvalues -- 2.09518 2.10140 2.11236 2.11608 2.12907 Beta virt. eigenvalues -- 2.13542 2.14889 2.16684 2.16771 2.17724 Beta virt. eigenvalues -- 2.18248 2.18932 2.20806 2.22015 2.22863 Beta virt. eigenvalues -- 2.23833 2.25565 2.27761 2.29074 2.29227 Beta virt. eigenvalues -- 2.31829 2.33105 2.34110 2.35618 2.36066 Beta virt. eigenvalues -- 2.36376 2.39960 2.40878 2.41894 2.42303 Beta virt. eigenvalues -- 2.45590 2.46583 2.47676 2.51295 2.54337 Beta virt. eigenvalues -- 2.56608 2.58386 2.60367 2.63054 2.63923 Beta virt. eigenvalues -- 2.66562 2.69497 2.70450 2.72941 2.74219 Beta virt. eigenvalues -- 2.78002 2.84071 2.89740 2.93443 2.96614 Beta virt. eigenvalues -- 2.99880 3.02723 3.03053 3.06440 3.08018 Beta virt. eigenvalues -- 3.12442 3.15907 3.22065 3.22881 3.23957 Beta virt. eigenvalues -- 3.24434 3.24461 3.29310 3.29949 3.30246 Beta virt. eigenvalues -- 3.31445 3.32014 3.34363 3.37087 3.37194 Beta virt. eigenvalues -- 3.39250 3.40106 3.42083 3.43482 3.43959 Beta virt. eigenvalues -- 3.45077 3.47637 3.48495 3.49184 3.49604 Beta virt. eigenvalues -- 3.50438 3.50576 3.53223 3.53278 3.54673 Beta virt. eigenvalues -- 3.55930 3.57113 3.57225 3.58431 3.58905 Beta virt. eigenvalues -- 3.59696 3.60754 3.63664 3.65141 3.65654 Beta virt. eigenvalues -- 3.66095 3.66636 3.67755 3.69706 3.69713 Beta virt. eigenvalues -- 3.72397 3.72703 3.73422 3.73945 3.74833 Beta virt. eigenvalues -- 3.75090 3.77622 3.77771 3.80557 3.81423 Beta virt. eigenvalues -- 3.82703 3.83844 3.83875 3.86129 3.87524 Beta virt. eigenvalues -- 3.88269 3.88534 3.89983 3.90572 3.92137 Beta virt. eigenvalues -- 3.94050 3.94478 3.96353 3.97148 3.97908 Beta virt. eigenvalues -- 4.01691 4.01902 4.03133 4.03276 4.03630 Beta virt. eigenvalues -- 4.04175 4.06518 4.08070 4.09832 4.10027 Beta virt. eigenvalues -- 4.12774 4.14270 4.15533 4.15612 4.16548 Beta virt. eigenvalues -- 4.18150 4.18808 4.21943 4.25227 4.25925 Beta virt. eigenvalues -- 4.26439 4.27764 4.28063 4.28500 4.32102 Beta virt. eigenvalues -- 4.37868 4.38732 4.38803 4.42012 4.42485 Beta virt. eigenvalues -- 4.44113 4.45283 4.46184 4.46306 4.50854 Beta virt. eigenvalues -- 4.52065 4.52481 4.52884 4.54741 4.55546 Beta virt. eigenvalues -- 4.55974 4.59678 4.60358 4.60739 4.61177 Beta virt. eigenvalues -- 4.62039 4.63711 4.65154 4.66015 4.69074 Beta virt. eigenvalues -- 4.70487 4.70530 4.72825 4.73258 4.75291 Beta virt. eigenvalues -- 4.77630 4.79356 4.80856 4.82380 4.85339 Beta virt. eigenvalues -- 4.86198 4.86733 4.90254 4.90814 4.93186 Beta virt. eigenvalues -- 4.95638 4.96766 4.98239 5.00034 5.01418 Beta virt. eigenvalues -- 5.03275 5.03400 5.04747 5.06428 5.07919 Beta virt. eigenvalues -- 5.08575 5.10407 5.13228 5.15366 5.16109 Beta virt. eigenvalues -- 5.18164 5.18455 5.20399 5.21195 5.21237 Beta virt. eigenvalues -- 5.21841 5.22648 5.24842 5.28356 5.30818 Beta virt. eigenvalues -- 5.32847 5.33897 5.34995 5.36172 5.36384 Beta virt. eigenvalues -- 5.38630 5.41352 5.42513 5.44483 5.45447 Beta virt. eigenvalues -- 5.48202 5.48779 5.50960 5.51592 5.54577 Beta virt. eigenvalues -- 5.56528 5.56538 5.59289 5.62054 5.66086 Beta virt. eigenvalues -- 5.70444 5.71869 5.76195 5.83239 5.83471 Beta virt. eigenvalues -- 5.87684 5.89063 5.89903 5.93043 5.93589 Beta virt. eigenvalues -- 5.96302 5.97852 5.98047 6.01934 6.04445 Beta virt. eigenvalues -- 6.05946 6.06911 6.09583 6.11062 6.29163 Beta virt. eigenvalues -- 6.35247 6.43897 6.48392 6.50067 6.54442 Beta virt. eigenvalues -- 6.58117 6.59808 6.63162 6.66820 6.67738 Beta virt. eigenvalues -- 6.77267 6.79982 6.80887 6.83959 6.84870 Beta virt. eigenvalues -- 7.18484 7.18597 7.20971 7.57983 7.58655 Beta virt. eigenvalues -- 7.60195 15.20121 17.09627 17.42192 17.57719 Beta virt. eigenvalues -- 17.73865 18.12006 19.20968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.399305 0.487369 -0.028420 0.016859 -0.110395 -0.035011 2 C 0.487369 6.495150 0.289221 0.508329 -0.258849 -0.061700 3 H -0.028420 0.289221 0.389736 -0.017067 0.063682 -0.002522 4 H 0.016859 0.508329 -0.017067 0.390284 -0.090905 0.004718 5 C -0.110395 -0.258849 0.063682 -0.090905 5.794473 -0.054769 6 C -0.035011 -0.061700 -0.002522 0.004718 -0.054769 5.694418 7 H -0.026320 -0.065561 0.002468 -0.003163 -0.089042 0.438216 8 H -0.000120 0.021728 0.005338 0.001714 -0.089042 0.438215 9 C 0.001735 -0.031753 -0.000917 0.001698 0.133002 -0.003620 10 H 0.000317 0.001674 0.000880 0.000230 -0.013757 0.001242 11 H 0.002453 0.010868 -0.010845 0.002444 -0.013757 0.001242 12 C -0.000099 -0.006752 0.000294 -0.000645 0.003967 0.012156 13 H 0.000064 -0.001200 0.000115 -0.000236 0.004930 -0.008993 14 H 0.000354 0.001322 -0.000479 0.000062 0.004930 -0.008993 15 H -0.000129 -0.000193 0.000032 -0.000023 -0.000387 0.000237 16 C 0.005185 -0.061232 -0.029846 -0.035465 -0.258849 -0.061700 17 H -0.004604 -0.029846 0.004557 -0.002240 0.063682 -0.002522 18 H 0.002902 0.005185 -0.004604 -0.001895 -0.110395 -0.035011 19 H -0.001895 -0.035465 -0.002240 -0.007843 -0.090904 0.004718 20 O 0.021171 0.060465 -0.003376 0.010051 -0.897758 0.195334 7 8 9 10 11 12 1 H -0.026320 -0.000120 0.001735 0.000317 0.002453 -0.000099 2 C -0.065561 0.021728 -0.031753 0.001674 0.010868 -0.006752 3 H 0.002468 0.005338 -0.000917 0.000880 -0.010845 0.000294 4 H -0.003163 0.001714 0.001698 0.000230 0.002444 -0.000645 5 C -0.089042 -0.089042 0.133002 -0.013757 -0.013757 0.003967 6 C 0.438216 0.438215 -0.003620 0.001242 0.001242 0.012156 7 H 0.438524 -0.003348 -0.030047 0.002547 -0.003389 -0.002184 8 H -0.003348 0.438524 -0.030047 -0.003389 0.002547 -0.002184 9 C -0.030047 -0.030047 5.612803 0.429116 0.429116 -0.124269 10 H 0.002547 -0.003389 0.429116 0.361139 0.011295 -0.025742 11 H -0.003389 0.002547 0.429116 0.011295 0.361140 -0.025742 12 C -0.002184 -0.002184 -0.124269 -0.025742 -0.025742 5.994892 13 H -0.005048 -0.004594 0.002841 -0.001553 -0.002917 0.393599 14 H -0.004594 -0.005048 0.002841 -0.002918 -0.001553 0.393599 15 H 0.000809 0.000809 -0.038832 -0.000736 -0.000736 0.443870 16 C 0.021728 -0.065561 -0.031753 0.010868 0.001674 -0.006752 17 H 0.005338 0.002468 -0.000917 -0.010845 0.000880 0.000294 18 H -0.000120 -0.026320 0.001735 0.002453 0.000317 -0.000099 19 H 0.001714 -0.003163 0.001698 0.002444 0.000230 -0.000645 20 O 0.026097 0.026097 -0.019594 0.001628 0.001628 -0.000357 13 14 15 16 17 18 1 H 0.000064 0.000354 -0.000129 0.005185 -0.004604 0.002902 2 C -0.001200 0.001322 -0.000193 -0.061232 -0.029846 0.005185 3 H 0.000115 -0.000479 0.000032 -0.029846 0.004557 -0.004604 4 H -0.000236 0.000062 -0.000023 -0.035465 -0.002240 -0.001895 5 C 0.004930 0.004930 -0.000387 -0.258849 0.063682 -0.110395 6 C -0.008993 -0.008993 0.000237 -0.061700 -0.002522 -0.035011 7 H -0.005048 -0.004594 0.000809 0.021728 0.005338 -0.000120 8 H -0.004594 -0.005048 0.000809 -0.065561 0.002468 -0.026320 9 C 0.002841 0.002841 -0.038832 -0.031753 -0.000917 0.001735 10 H -0.001553 -0.002918 -0.000736 0.010868 -0.010845 0.002453 11 H -0.002917 -0.001553 -0.000736 0.001674 0.000880 0.000317 12 C 0.393599 0.393599 0.443870 -0.006752 0.000294 -0.000099 13 H 0.352110 0.009730 -0.001362 0.001322 -0.000479 0.000354 14 H 0.009730 0.352110 -0.001362 -0.001200 0.000115 0.000064 15 H -0.001362 -0.001362 0.350771 -0.000193 0.000032 -0.000129 16 C 0.001322 -0.001200 -0.000193 6.495151 0.289221 0.487369 17 H -0.000479 0.000115 0.000032 0.289221 0.389735 -0.028420 18 H 0.000354 0.000064 -0.000129 0.487369 -0.028420 0.399305 19 H 0.000062 -0.000236 -0.000023 0.508329 -0.017067 0.016859 20 O -0.000343 -0.000343 0.000073 0.060465 -0.003376 0.021171 19 20 1 H -0.001895 0.021171 2 C -0.035465 0.060465 3 H -0.002240 -0.003376 4 H -0.007843 0.010051 5 C -0.090904 -0.897758 6 C 0.004718 0.195334 7 H 0.001714 0.026097 8 H -0.003163 0.026097 9 C 0.001698 -0.019594 10 H 0.002444 0.001628 11 H 0.000230 0.001628 12 C -0.000645 -0.000357 13 H 0.000062 -0.000343 14 H -0.000236 -0.000343 15 H -0.000023 0.000073 16 C 0.508329 0.060465 17 H -0.017067 -0.003376 18 H 0.016859 0.021171 19 H 0.390284 0.010051 20 O 0.010051 9.476233 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.010794 0.004632 -0.007057 0.002740 -0.008825 -0.001581 2 C 0.004632 0.017466 -0.008949 0.002580 0.001197 0.000504 3 H -0.007057 -0.008949 0.012881 -0.005172 0.007834 -0.002165 4 H 0.002740 0.002580 -0.005172 0.003051 -0.005973 0.001610 5 C -0.008825 0.001197 0.007834 -0.005973 0.165684 -0.023358 6 C -0.001581 0.000504 -0.002165 0.001610 -0.023358 0.133948 7 H -0.003877 -0.001579 0.003739 -0.001093 -0.043981 0.005479 8 H -0.001379 -0.001012 0.001671 -0.000526 -0.043981 0.005479 9 C 0.001249 -0.000121 -0.001836 0.000021 0.029909 -0.025390 10 H 0.000249 0.000776 0.000025 0.000126 -0.001420 -0.000503 11 H 0.000193 -0.000595 0.000289 -0.000058 -0.001420 -0.000503 12 C 0.000075 -0.000736 0.000016 -0.000005 0.006096 -0.003396 13 H 0.000047 -0.000096 -0.000083 0.000026 0.001629 -0.001045 14 H 0.000007 -0.000220 -0.000051 -0.000004 0.001629 -0.001045 15 H -0.000023 0.000048 0.000050 -0.000010 -0.000562 0.001381 16 C 0.001519 0.010822 -0.000393 0.000684 0.001197 0.000504 17 H -0.000949 -0.000393 0.002726 -0.001534 0.007834 -0.002165 18 H 0.000660 0.001519 -0.000949 0.000589 -0.008825 -0.001581 19 H 0.000589 0.000684 -0.001534 0.001216 -0.005973 0.001610 20 O 0.001448 -0.002108 -0.003782 0.004459 -0.223394 0.033397 7 8 9 10 11 12 1 H -0.003877 -0.001379 0.001249 0.000249 0.000193 0.000075 2 C -0.001579 -0.001012 -0.000121 0.000776 -0.000595 -0.000736 3 H 0.003739 0.001671 -0.001836 0.000025 0.000289 0.000016 4 H -0.001093 -0.000526 0.000021 0.000126 -0.000058 -0.000005 5 C -0.043981 -0.043981 0.029909 -0.001420 -0.001420 0.006096 6 C 0.005479 0.005479 -0.025390 -0.000503 -0.000503 -0.003396 7 H 0.020263 0.015910 -0.009609 0.000452 0.001031 -0.004327 8 H 0.015910 0.020263 -0.009609 0.001031 0.000452 -0.004327 9 C -0.009609 -0.009609 0.043982 -0.001829 -0.001829 0.004253 10 H 0.000452 0.001031 -0.001829 0.000850 0.000674 0.000119 11 H 0.001031 0.000452 -0.001829 0.000674 0.000850 0.000119 12 C -0.004327 -0.004327 0.004253 0.000119 0.000119 0.007812 13 H -0.001422 -0.001084 0.001454 -0.000264 -0.000166 0.000259 14 H -0.001084 -0.001422 0.001454 -0.000166 -0.000264 0.000259 15 H 0.000328 0.000328 -0.001637 0.000023 0.000023 0.001153 16 C -0.001012 -0.001579 -0.000121 -0.000595 0.000776 -0.000736 17 H 0.001671 0.003739 -0.001836 0.000289 0.000025 0.000016 18 H -0.001379 -0.003877 0.001249 0.000193 0.000249 0.000075 19 H -0.000526 -0.001093 0.000021 -0.000058 0.000126 -0.000005 20 O 0.028711 0.028710 -0.007321 0.000348 0.000348 -0.001145 13 14 15 16 17 18 1 H 0.000047 0.000007 -0.000023 0.001519 -0.000949 0.000660 2 C -0.000096 -0.000220 0.000048 0.010822 -0.000393 0.001519 3 H -0.000083 -0.000051 0.000050 -0.000393 0.002726 -0.000949 4 H 0.000026 -0.000004 -0.000010 0.000684 -0.001534 0.000589 5 C 0.001629 0.001629 -0.000562 0.001197 0.007834 -0.008825 6 C -0.001045 -0.001045 0.001381 0.000504 -0.002165 -0.001581 7 H -0.001422 -0.001084 0.000328 -0.001012 0.001671 -0.001379 8 H -0.001084 -0.001422 0.000328 -0.001579 0.003739 -0.003877 9 C 0.001454 0.001454 -0.001637 -0.000121 -0.001836 0.001249 10 H -0.000264 -0.000166 0.000023 -0.000595 0.000289 0.000193 11 H -0.000166 -0.000264 0.000023 0.000776 0.000025 0.000249 12 C 0.000259 0.000259 0.001153 -0.000736 0.000016 0.000075 13 H 0.000623 0.000717 -0.000007 -0.000220 -0.000051 0.000007 14 H 0.000717 0.000623 -0.000007 -0.000096 -0.000083 0.000047 15 H -0.000007 -0.000007 0.000539 0.000048 0.000050 -0.000023 16 C -0.000220 -0.000096 0.000048 0.017466 -0.008949 0.004632 17 H -0.000051 -0.000083 0.000050 -0.008949 0.012881 -0.007057 18 H 0.000007 0.000047 -0.000023 0.004632 -0.007057 0.010794 19 H -0.000004 0.000026 -0.000010 0.002580 -0.005172 0.002740 20 O -0.000264 -0.000264 0.000059 -0.002108 -0.003782 0.001448 19 20 1 H 0.000589 0.001448 2 C 0.000684 -0.002108 3 H -0.001534 -0.003782 4 H 0.001216 0.004459 5 C -0.005973 -0.223394 6 C 0.001610 0.033397 7 H -0.000526 0.028711 8 H -0.001093 0.028710 9 C 0.000021 -0.007321 10 H -0.000058 0.000348 11 H 0.000126 0.000348 12 C -0.000005 -0.001145 13 H -0.000004 -0.000264 14 H 0.000026 -0.000264 15 H -0.000010 0.000059 16 C 0.002580 -0.002108 17 H -0.005172 -0.003782 18 H 0.002740 0.001448 19 H 0.003051 0.004459 20 O 0.004459 1.068561 Mulliken charges and spin densities: 1 2 1 H 0.269280 0.000510 2 C -1.328759 0.024415 3 H 0.343995 -0.002739 4 H 0.223096 0.002727 5 C 2.010143 -0.144703 6 C -0.515655 0.121178 7 H 0.295377 0.007695 8 H 0.295377 0.007695 9 C -0.304834 0.022454 10 H 0.233108 0.000320 11 H 0.233107 0.000320 12 C -1.047198 0.005577 13 H 0.261598 0.000054 14 H 0.261598 0.000054 15 H 0.247472 0.001751 16 C -1.328759 0.024416 17 H 0.343995 -0.002739 18 H 0.269280 0.000510 19 H 0.223096 0.002727 20 O -0.985316 0.927778 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.492388 0.024913 5 C 2.010143 -0.144703 6 C 0.075099 0.136567 9 C 0.161381 0.023094 12 C -0.276531 0.007437 16 C -0.492388 0.024913 20 O -0.985316 0.927778 APT charges: 1 1 H -0.003684 2 C 0.040088 3 H -0.016021 4 H -0.008585 5 C 0.058745 6 C 0.143782 7 H -0.025045 8 H -0.025044 9 C 0.086387 10 H -0.027898 11 H -0.027898 12 C 0.064531 13 H -0.018027 14 H -0.018027 15 H -0.030251 16 C 0.040088 17 H -0.016021 18 H -0.003684 19 H -0.008585 20 O -0.204850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.011797 5 C 0.058745 6 C 0.093693 9 C 0.030590 12 C -0.001773 16 C 0.011798 20 O -0.204850 Electronic spatial extent (au): = 983.6229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5696 Y= 0.0000 Z= -1.7339 Tot= 2.3388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5304 YY= -45.1615 ZZ= -48.3419 XY= 0.0000 XZ= -3.7361 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5191 YY= 1.8498 ZZ= -1.3307 XY= 0.0000 XZ= -3.7361 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7540 YYY= 0.0000 ZZZ= -0.3815 XYY= 0.6763 XXY= 0.0000 XXZ= -7.2438 XZZ= -4.9921 YZZ= 0.0000 YYZ= 2.7774 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -864.2831 YYYY= -241.9130 ZZZZ= -225.5755 XXXY= 0.0000 XXXZ= -2.0715 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5899 ZZZY= 0.0000 XXYY= -186.0914 XXZZ= -191.0273 YYZZ= -77.5487 XXYZ= 0.0000 YYXZ= 0.5923 ZZXY= 0.0000 N-N= 3.255635959599D+02 E-N=-1.375556306056D+03 KE= 3.096931475558D+02 Exact polarizability: 91.283 0.000 77.499 0.655 0.000 74.571 Approx polarizability: 86.254 0.000 80.347 2.778 0.000 83.686 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00026 -1.14459 -0.40842 -0.38179 2 C(13) 0.01192 13.40563 4.78346 4.47164 3 H(1) 0.00033 1.48595 0.53022 0.49566 4 H(1) -0.00046 -2.07543 -0.74056 -0.69229 5 C(13) -0.02883 -32.41121 -11.56513 -10.81122 6 C(13) 0.06992 78.60005 28.04645 26.21815 7 H(1) -0.00152 -6.81037 -2.43011 -2.27170 8 H(1) -0.00152 -6.81038 -2.43011 -2.27170 9 C(13) 0.01003 11.27951 4.02481 3.76244 10 H(1) -0.00030 -1.32665 -0.47338 -0.44252 11 H(1) -0.00030 -1.32665 -0.47338 -0.44252 12 C(13) 0.00496 5.57856 1.99057 1.86081 13 H(1) -0.00003 -0.12252 -0.04372 -0.04087 14 H(1) -0.00003 -0.12252 -0.04372 -0.04087 15 H(1) 0.00132 5.88806 2.10101 1.96405 16 C(13) 0.01192 13.40571 4.78349 4.47166 17 H(1) 0.00033 1.48597 0.53023 0.49567 18 H(1) -0.00026 -1.14459 -0.40842 -0.38180 19 H(1) -0.00046 -2.07543 -0.74057 -0.69229 20 O(17) 0.03168 -19.20548 -6.85299 -6.40626 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006116 0.008675 -0.002559 2 Atom -0.020496 0.011456 0.009040 3 Atom -0.003175 -0.002419 0.005594 4 Atom -0.004183 -0.001920 0.006103 5 Atom 0.028887 -0.047903 0.019015 6 Atom 0.152756 -0.077532 -0.075224 7 Atom 0.010871 -0.003009 -0.007862 8 Atom 0.010871 -0.003009 -0.007862 9 Atom 0.020723 -0.020051 -0.000672 10 Atom 0.000712 -0.001989 0.001277 11 Atom 0.000712 -0.001989 0.001277 12 Atom 0.013187 -0.006716 -0.006471 13 Atom 0.002937 -0.001358 -0.001579 14 Atom 0.002937 -0.001358 -0.001579 15 Atom 0.001832 -0.001739 -0.000093 16 Atom -0.020496 0.011456 0.009041 17 Atom -0.003175 -0.002419 0.005594 18 Atom -0.006116 0.008675 -0.002559 19 Atom -0.004183 -0.001920 0.006103 20 Atom 2.311814 -1.740952 -0.570862 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003525 0.001797 -0.007616 2 Atom -0.000955 0.002815 -0.030048 3 Atom -0.000417 0.003165 -0.004507 4 Atom 0.003272 -0.004364 -0.009837 5 Atom 0.000000 -0.002547 0.000000 6 Atom 0.000000 -0.021707 0.000000 7 Atom -0.013822 -0.003798 0.008535 8 Atom 0.013822 -0.003798 -0.008535 9 Atom 0.000000 0.028705 0.000000 10 Atom 0.001660 0.004259 0.003844 11 Atom -0.001660 0.004259 -0.003844 12 Atom 0.000000 -0.001183 0.000000 13 Atom -0.001603 -0.000317 0.000720 14 Atom 0.001603 -0.000317 -0.000720 15 Atom 0.000000 0.001342 0.000000 16 Atom 0.000954 0.002815 0.030049 17 Atom 0.000417 0.003165 0.004507 18 Atom 0.003525 0.001797 0.007616 19 Atom -0.003272 -0.004364 0.009837 20 Atom 0.000002 -2.168821 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0069 -3.693 -1.318 -1.232 0.9795 0.1654 -0.1146 1 H(1) Bbb -0.0064 -3.418 -1.219 -1.140 0.0271 0.4557 0.8897 Bcc 0.0133 7.110 2.537 2.372 -0.1994 0.8746 -0.4419 Baa -0.0216 -2.904 -1.036 -0.969 0.7981 -0.3923 -0.4574 2 C(13) Bbb -0.0188 -2.522 -0.900 -0.841 0.6010 0.5727 0.5575 Bcc 0.0404 5.426 1.936 1.810 -0.0433 0.7198 -0.6928 Baa -0.0051 -2.737 -0.977 -0.913 -0.5939 0.6640 0.4543 3 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 0.7627 0.6444 0.0552 Bcc 0.0084 4.497 1.605 1.500 0.2561 -0.3793 0.8891 Baa -0.0086 -4.566 -1.629 -1.523 -0.0941 0.8395 0.5352 4 H(1) Bbb -0.0058 -3.074 -1.097 -1.025 0.9547 -0.0765 0.2877 Bcc 0.0143 7.640 2.726 2.548 -0.2825 -0.5380 0.7942 Baa -0.0479 -6.428 -2.294 -2.144 0.0000 1.0000 0.0000 5 C(13) Bbb 0.0184 2.469 0.881 0.823 0.2359 0.0000 0.9718 Bcc 0.0295 3.959 1.413 1.321 0.9718 0.0000 -0.2359 Baa -0.0775 -10.404 -3.712 -3.470 0.0000 1.0000 0.0000 6 C(13) Bbb -0.0773 -10.369 -3.700 -3.459 0.0940 0.0000 0.9956 Bcc 0.1548 20.773 7.412 6.929 0.9956 0.0000 -0.0940 Baa -0.0159 -8.486 -3.028 -2.831 0.2828 0.7214 -0.6321 7 H(1) Bbb -0.0056 -2.977 -1.062 -0.993 0.5308 0.4312 0.7296 Bcc 0.0215 11.463 4.090 3.824 0.7990 -0.5418 -0.2610 Baa -0.0159 -8.486 -3.028 -2.831 -0.2828 0.7214 0.6321 8 H(1) Bbb -0.0056 -2.977 -1.062 -0.993 0.5308 -0.4313 0.7296 Bcc 0.0215 11.463 4.090 3.824 0.7990 0.5418 -0.2610 Baa -0.0206 -2.765 -0.987 -0.922 -0.5704 0.0000 0.8213 9 C(13) Bbb -0.0201 -2.691 -0.960 -0.898 0.0000 1.0000 0.0000 Bcc 0.0407 5.456 1.947 1.820 0.8213 0.0000 0.5704 Baa -0.0048 -2.573 -0.918 -0.858 0.2838 0.7093 -0.6452 10 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.7621 -0.5753 -0.2972 Bcc 0.0070 3.747 1.337 1.250 0.5820 0.4073 0.7038 Baa -0.0048 -2.573 -0.918 -0.858 -0.2838 0.7093 0.6452 11 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.7621 0.5753 -0.2972 Bcc 0.0070 3.747 1.337 1.250 0.5820 -0.4073 0.7038 Baa -0.0067 -0.901 -0.322 -0.301 0.0000 1.0000 0.0000 12 C(13) Bbb -0.0065 -0.878 -0.313 -0.293 0.0599 0.0000 0.9982 Bcc 0.0133 1.779 0.635 0.593 0.9982 0.0000 -0.0599 Baa -0.0024 -1.257 -0.449 -0.419 0.1922 0.7579 -0.6234 13 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.2809 0.5662 0.7750 Bcc 0.0035 1.880 0.671 0.627 0.9403 -0.3240 -0.1041 Baa -0.0024 -1.257 -0.449 -0.419 -0.1922 0.7579 0.6234 14 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.2809 -0.5662 0.7750 Bcc 0.0035 1.880 0.671 0.627 0.9403 0.3240 -0.1041 Baa -0.0017 -0.928 -0.331 -0.309 0.0000 1.0000 0.0000 15 H(1) Bbb -0.0008 -0.417 -0.149 -0.139 -0.4567 0.0000 0.8896 Bcc 0.0025 1.345 0.480 0.449 0.8896 0.0000 0.4567 Baa -0.0216 -2.904 -1.036 -0.969 0.7981 0.3923 -0.4574 16 C(13) Bbb -0.0188 -2.522 -0.900 -0.841 0.6010 -0.5727 0.5575 Bcc 0.0404 5.426 1.936 1.810 0.0433 0.7198 0.6928 Baa -0.0051 -2.737 -0.977 -0.913 0.5939 0.6640 -0.4543 17 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 0.7627 -0.6444 0.0552 Bcc 0.0084 4.497 1.605 1.500 0.2561 0.3793 0.8891 Baa -0.0069 -3.693 -1.318 -1.232 0.9795 -0.1654 -0.1146 18 H(1) Bbb -0.0064 -3.418 -1.219 -1.140 0.0271 -0.4557 0.8897 Bcc 0.0133 7.110 2.537 2.372 0.1994 0.8746 0.4419 Baa -0.0086 -4.566 -1.629 -1.523 0.0941 0.8395 -0.5352 19 H(1) Bbb -0.0058 -3.074 -1.097 -1.025 0.9547 0.0765 0.2877 Bcc 0.0143 7.640 2.726 2.548 -0.2825 0.5380 0.7942 Baa -1.7410 125.974 44.951 42.020 0.0000 1.0000 0.0000 20 O(17) Bbb -1.7336 125.442 44.761 41.843 0.4725 0.0000 0.8813 Bcc 3.4746 -251.417 -89.712 -83.864 0.8813 0.0000 -0.4725 --------------------------------------------------------------------------------- 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 --- -24.6968 -11.7303 -8.0550 -0.0009 0.0010 0.0012 Low frequencies --- 24.5618 97.8763 194.0692 Diagonal vibrational polarizability: 2.6838858 11.0501663 1.7901316 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 -- 19.4371 97.8644 194.0661 Red. masses -- 1.6363 2.1830 3.3192 Frc consts -- 0.0004 0.0123 0.0737 IR Inten -- 0.1294 0.2799 1.2732 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.03 -0.12 0.36 0.03 0.07 -0.15 0.00 0.03 2 6 -0.03 -0.05 -0.05 0.13 0.00 0.00 -0.15 0.01 0.01 3 1 0.02 -0.13 -0.08 0.00 0.13 0.07 -0.24 -0.03 0.06 4 1 -0.02 0.00 0.00 0.11 -0.18 -0.14 -0.18 0.07 -0.08 5 6 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 0.00 0.06 6 6 0.00 -0.05 0.00 0.00 0.18 0.00 0.02 0.00 0.18 7 1 0.03 -0.14 0.14 0.03 0.26 -0.11 0.03 0.01 0.17 8 1 -0.03 -0.14 -0.14 -0.03 0.26 0.11 0.03 -0.01 0.17 9 6 0.00 0.19 0.00 0.00 0.05 0.00 0.11 0.00 0.09 10 1 0.05 0.38 -0.25 0.13 0.08 -0.02 0.21 0.01 0.10 11 1 -0.05 0.38 0.25 -0.13 0.08 0.02 0.21 -0.01 0.10 12 6 0.00 -0.06 0.00 0.00 -0.19 0.00 -0.01 0.00 -0.22 13 1 -0.04 -0.27 0.28 -0.13 -0.26 0.07 -0.16 0.00 -0.26 14 1 0.04 -0.27 -0.28 0.13 -0.26 -0.07 -0.16 0.00 -0.26 15 1 0.00 0.16 0.00 0.00 -0.24 0.00 0.19 0.00 -0.40 16 6 0.03 -0.05 0.05 -0.13 0.00 0.00 -0.15 -0.01 0.01 17 1 -0.02 -0.13 0.08 0.00 0.13 -0.07 -0.24 0.03 0.06 18 1 0.12 -0.03 0.12 -0.36 0.03 -0.07 -0.15 0.00 0.03 19 1 0.02 0.00 0.00 -0.11 -0.18 0.14 -0.18 -0.07 -0.08 20 8 0.00 0.04 0.00 0.00 -0.04 0.00 0.20 0.00 -0.07 4 5 6 A A A Frequencies -- 218.3942 241.4572 247.0550 Red. masses -- 1.1027 1.1185 1.0348 Frc consts -- 0.0310 0.0384 0.0372 IR Inten -- 0.1012 0.0034 0.1430 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.01 0.14 0.05 -0.01 0.04 -0.39 0.00 -0.18 2 6 -0.05 0.00 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 3 1 -0.35 0.15 0.16 -0.12 0.03 0.05 0.29 -0.19 -0.18 4 1 -0.11 -0.16 -0.36 -0.05 -0.04 -0.11 0.04 0.21 0.34 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 6 0.00 -0.04 0.00 0.00 -0.03 0.00 0.01 0.00 0.01 7 1 -0.01 -0.05 0.02 0.01 -0.09 0.09 0.01 0.00 0.01 8 1 0.01 -0.05 -0.02 -0.01 -0.09 -0.09 0.01 0.00 0.01 9 6 0.00 -0.02 0.00 0.00 0.08 0.00 0.02 0.00 0.01 10 1 -0.02 -0.01 -0.01 0.02 0.14 -0.08 0.02 0.00 0.01 11 1 0.02 -0.01 0.01 -0.02 0.14 0.08 0.02 0.00 0.01 12 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 13 1 0.09 -0.04 0.13 -0.23 0.23 -0.39 0.03 0.00 0.02 14 1 -0.09 -0.04 -0.13 0.23 0.23 0.39 0.03 0.00 0.02 15 1 0.00 0.23 0.00 0.00 -0.56 0.00 0.01 0.00 0.02 16 6 0.05 0.00 0.02 0.03 -0.01 0.01 -0.02 0.00 -0.01 17 1 0.35 0.15 -0.16 0.12 0.03 -0.05 0.29 0.19 -0.18 18 1 -0.28 -0.01 -0.14 -0.05 -0.01 -0.04 -0.39 0.00 -0.18 19 1 0.11 -0.16 0.36 0.05 -0.04 0.11 0.04 -0.21 0.34 20 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 317.5378 335.6333 340.9744 Red. masses -- 2.7399 2.4064 3.3679 Frc consts -- 0.1628 0.1597 0.2307 IR Inten -- 0.1494 0.8012 2.2633 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.02 0.16 -0.29 -0.04 -0.03 -0.06 -0.02 0.32 2 6 -0.14 0.06 0.05 -0.16 -0.01 -0.01 0.02 0.11 0.15 3 1 -0.26 0.09 0.12 -0.22 -0.13 0.02 0.08 0.29 0.11 4 1 -0.17 0.16 -0.08 -0.18 0.17 -0.08 0.03 0.21 0.25 5 6 0.00 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 -0.02 6 6 0.02 0.00 -0.08 0.00 0.19 0.00 -0.04 0.00 -0.12 7 1 -0.05 0.00 -0.10 0.12 0.38 -0.23 -0.07 -0.01 -0.12 8 1 -0.05 0.00 -0.10 -0.12 0.38 0.23 -0.07 0.01 -0.12 9 6 0.12 0.00 -0.15 0.00 0.04 0.00 -0.13 0.00 -0.09 10 1 0.09 -0.01 -0.14 0.06 -0.01 0.08 -0.18 0.00 -0.10 11 1 0.09 0.01 -0.14 -0.06 -0.01 -0.08 -0.18 0.00 -0.10 12 6 0.24 0.00 0.06 0.00 0.00 0.00 -0.11 0.00 0.02 13 1 0.38 0.00 0.10 -0.01 -0.04 0.05 -0.06 0.00 0.04 14 1 0.38 0.00 0.10 0.01 -0.04 -0.05 -0.06 0.00 0.04 15 1 0.06 0.00 0.24 0.00 0.03 0.00 -0.17 0.00 0.08 16 6 -0.14 -0.06 0.05 0.16 -0.01 0.01 0.02 -0.11 0.15 17 1 -0.26 -0.09 0.12 0.22 -0.13 -0.02 0.08 -0.29 0.11 18 1 -0.15 0.02 0.16 0.29 -0.04 0.03 -0.06 0.02 0.32 19 1 -0.17 -0.16 -0.08 0.18 0.17 0.08 0.03 -0.21 0.25 20 8 -0.05 0.00 0.02 0.00 -0.17 0.00 0.22 0.00 -0.13 10 11 12 A A A Frequencies -- 429.6964 430.1838 509.0248 Red. masses -- 3.4440 3.0207 2.6802 Frc consts -- 0.3747 0.3294 0.4092 IR Inten -- 0.0024 2.1142 2.7135 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.26 -0.37 0.01 -0.01 0.26 -0.23 0.00 -0.04 2 6 0.03 0.12 -0.18 0.03 0.15 0.02 -0.03 0.06 -0.04 3 1 0.01 -0.04 -0.17 0.06 0.41 0.00 -0.21 -0.14 0.06 4 1 0.02 0.04 -0.22 0.04 0.22 0.09 -0.09 0.38 -0.24 5 6 0.00 0.20 0.00 0.01 0.00 -0.17 0.24 0.00 0.01 6 6 0.00 -0.07 0.00 0.09 0.00 0.07 0.13 0.00 -0.10 7 1 -0.17 -0.22 0.19 0.20 0.00 0.08 0.16 -0.01 -0.08 8 1 0.17 -0.22 -0.19 0.20 0.00 0.08 0.16 0.01 -0.08 9 6 0.00 -0.04 0.00 0.06 0.00 0.15 -0.06 0.00 0.01 10 1 -0.02 -0.04 0.00 0.10 0.01 0.14 -0.14 0.01 -0.01 11 1 0.02 -0.04 0.00 0.10 -0.01 0.14 -0.14 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.12 0.00 0.00 13 1 0.03 0.01 0.00 -0.11 0.00 -0.06 -0.20 0.00 -0.03 14 1 -0.03 0.01 0.00 -0.11 0.00 -0.06 -0.20 0.00 -0.03 15 1 0.00 0.03 0.00 0.14 0.00 -0.17 -0.03 0.00 -0.09 16 6 -0.03 0.12 0.18 0.03 -0.15 0.02 -0.03 -0.06 -0.04 17 1 -0.01 -0.04 0.17 0.06 -0.41 0.00 -0.21 0.14 0.06 18 1 -0.06 0.26 0.37 0.01 0.01 0.26 -0.23 0.00 -0.04 19 1 -0.02 0.04 0.22 0.04 -0.22 0.09 -0.09 -0.38 -0.24 20 8 0.00 -0.25 0.00 -0.20 0.00 -0.09 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 747.5768 753.4439 867.4711 Red. masses -- 3.4391 1.1049 3.4713 Frc consts -- 1.1324 0.3695 1.5391 IR Inten -- 2.9866 2.0562 7.6180 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.22 0.16 -0.02 -0.02 0.01 -0.17 -0.26 0.17 2 6 -0.06 -0.19 0.11 0.00 -0.02 0.01 0.04 -0.14 0.08 3 1 -0.02 -0.12 0.09 -0.02 -0.03 0.02 -0.15 -0.27 0.19 4 1 -0.05 -0.22 0.17 -0.01 0.01 -0.01 -0.01 0.19 -0.09 5 6 -0.09 0.00 -0.07 0.00 0.00 0.00 0.26 0.00 -0.03 6 6 0.24 0.00 -0.19 0.00 0.05 0.00 -0.10 0.00 0.14 7 1 0.31 -0.01 -0.16 0.03 -0.19 0.33 -0.03 0.02 0.12 8 1 0.31 0.01 -0.16 -0.03 -0.19 -0.33 -0.03 -0.02 0.12 9 6 0.02 0.00 0.07 0.00 0.07 0.00 -0.01 0.00 -0.07 10 1 -0.09 0.01 0.03 -0.05 -0.27 0.45 0.08 -0.01 -0.04 11 1 -0.09 -0.01 0.03 0.05 -0.27 -0.45 0.08 0.01 -0.04 12 6 -0.02 0.00 0.02 0.00 0.01 0.00 -0.04 0.00 -0.02 13 1 -0.19 0.01 -0.05 -0.20 -0.12 0.13 0.13 -0.02 0.05 14 1 -0.19 -0.01 -0.05 0.20 -0.12 -0.13 0.13 0.02 0.05 15 1 0.19 0.00 -0.18 0.00 -0.10 0.00 -0.25 0.00 0.18 16 6 -0.06 0.19 0.11 0.00 -0.02 -0.01 0.04 0.14 0.08 17 1 -0.02 0.12 0.09 0.02 -0.03 -0.02 -0.15 0.27 0.19 18 1 -0.06 0.22 0.16 0.02 -0.02 -0.01 -0.17 0.26 0.17 19 1 -0.05 0.22 0.17 0.01 0.01 0.01 -0.01 -0.19 -0.09 20 8 -0.03 0.00 -0.05 0.00 0.00 0.00 -0.11 0.00 -0.19 16 17 18 A A A Frequencies -- 875.1688 921.9453 931.8613 Red. masses -- 1.2963 1.3233 1.9163 Frc consts -- 0.5850 0.6627 0.9804 IR Inten -- 1.7216 1.4380 6.0059 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.02 -0.06 -0.07 -0.26 0.27 0.05 -0.01 0.03 2 6 0.01 -0.03 0.05 0.01 0.00 -0.10 -0.03 0.00 -0.02 3 1 -0.08 -0.23 0.11 0.04 0.42 -0.11 0.06 0.13 -0.07 4 1 -0.02 0.01 -0.06 0.04 0.23 0.07 0.00 -0.10 0.08 5 6 0.00 0.05 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.03 6 6 0.00 0.11 0.00 0.00 0.04 0.00 0.15 0.00 0.11 7 1 -0.10 -0.15 0.33 0.03 -0.06 0.15 0.22 0.00 0.12 8 1 0.10 -0.15 -0.33 -0.03 -0.06 -0.15 0.22 0.00 0.12 9 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 0.00 -0.12 10 1 0.30 0.06 -0.07 0.15 0.01 0.02 0.19 0.00 -0.09 11 1 -0.30 0.06 0.07 -0.15 0.01 -0.02 0.19 0.00 -0.09 12 6 0.00 -0.05 0.00 0.00 -0.03 0.00 -0.15 0.00 -0.05 13 1 0.32 0.13 -0.16 0.16 0.06 -0.08 0.20 -0.04 0.11 14 1 -0.32 0.13 0.16 -0.16 0.06 0.08 0.20 0.04 0.11 15 1 0.00 0.19 0.00 0.00 0.09 0.00 -0.60 0.00 0.39 16 6 -0.01 -0.03 -0.05 -0.01 0.00 0.10 -0.03 0.00 -0.02 17 1 0.08 -0.23 -0.11 -0.04 0.42 0.11 0.06 -0.13 -0.07 18 1 0.05 0.02 0.06 0.07 -0.26 -0.27 0.05 0.01 0.03 19 1 0.02 0.01 0.06 -0.04 0.23 -0.07 0.00 0.10 0.08 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.05 19 20 21 A A A Frequencies -- 997.4885 1005.6729 1057.2772 Red. masses -- 1.2726 2.0981 1.6585 Frc consts -- 0.7460 1.2503 1.0923 IR Inten -- 0.9427 3.5864 0.6539 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.12 -0.04 0.10 0.39 -0.34 -0.04 -0.20 0.18 2 6 -0.10 -0.01 0.00 0.00 0.09 0.07 -0.03 -0.09 0.01 3 1 0.21 0.19 -0.17 -0.02 -0.33 0.08 0.00 0.13 -0.01 4 1 -0.02 -0.44 0.28 -0.02 -0.16 -0.09 -0.01 -0.02 0.14 5 6 0.00 0.03 0.00 0.00 0.00 0.14 0.00 0.17 0.00 6 6 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.06 0.00 7 1 0.10 -0.01 0.05 0.06 0.00 -0.03 -0.49 -0.02 0.02 8 1 -0.10 -0.01 -0.05 0.06 0.00 -0.03 0.49 -0.02 -0.02 9 6 0.00 0.02 0.00 0.07 0.00 -0.04 0.00 -0.05 0.00 10 1 0.11 -0.01 0.07 0.04 0.00 -0.05 -0.17 0.05 -0.17 11 1 -0.11 -0.01 -0.07 0.04 0.00 -0.05 0.17 0.05 0.17 12 6 0.00 -0.03 0.00 -0.07 0.00 0.04 0.00 0.05 0.00 13 1 0.11 0.04 -0.06 -0.12 0.00 0.02 -0.19 -0.06 0.10 14 1 -0.11 0.04 0.06 -0.12 0.00 0.02 0.19 -0.06 -0.10 15 1 0.00 0.07 0.00 -0.03 0.00 0.00 0.00 -0.11 0.00 16 6 0.10 -0.01 0.00 0.00 -0.09 0.07 0.03 -0.09 -0.01 17 1 -0.21 0.19 0.17 -0.02 0.33 0.08 0.00 0.13 0.01 18 1 -0.21 0.12 0.04 0.10 -0.39 -0.34 0.04 -0.20 -0.18 19 1 0.02 -0.44 -0.28 -0.02 0.16 -0.09 0.01 -0.02 -0.14 20 8 0.00 -0.01 0.00 -0.07 0.00 -0.14 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1060.6104 1096.9859 1162.1915 Red. masses -- 2.5396 1.8344 2.1357 Frc consts -- 1.6832 1.3006 1.6996 IR Inten -- 0.1135 5.5220 2.0934 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.12 0.12 0.12 -0.01 0.06 0.23 0.10 0.01 2 6 -0.01 -0.03 -0.03 -0.06 -0.01 -0.03 -0.11 0.01 0.00 3 1 0.03 0.15 -0.05 0.13 0.18 -0.13 0.21 0.11 -0.17 4 1 0.00 0.03 0.05 0.00 -0.18 0.19 -0.03 -0.35 0.25 5 6 0.03 0.00 0.00 0.10 0.00 0.04 0.21 0.00 0.03 6 6 -0.09 0.00 -0.06 0.07 0.00 0.13 -0.06 0.00 -0.10 7 1 -0.29 0.01 -0.13 -0.03 0.01 0.09 -0.03 0.00 -0.10 8 1 -0.29 -0.01 -0.13 -0.03 -0.01 0.09 -0.03 0.00 -0.10 9 6 0.27 0.00 -0.04 -0.04 0.00 -0.15 -0.02 0.00 0.12 10 1 0.35 -0.01 -0.01 -0.31 -0.01 -0.19 0.10 0.00 0.14 11 1 0.35 0.01 -0.01 -0.31 0.01 -0.19 0.10 0.00 0.14 12 6 -0.16 0.00 0.14 0.04 0.00 0.08 0.00 0.00 -0.07 13 1 -0.38 0.01 0.07 -0.26 0.05 -0.08 0.21 -0.04 0.04 14 1 -0.38 -0.01 0.07 -0.26 -0.05 -0.08 0.21 0.04 0.04 15 1 0.02 0.00 -0.04 0.36 0.00 -0.24 -0.19 0.00 0.12 16 6 -0.01 0.03 -0.03 -0.06 0.01 -0.03 -0.11 -0.01 0.00 17 1 0.03 -0.15 -0.05 0.13 -0.18 -0.13 0.21 -0.11 -0.17 18 1 0.00 0.12 0.12 0.12 0.01 0.06 0.23 -0.10 0.01 19 1 0.00 -0.03 0.05 0.00 0.18 0.19 -0.03 0.35 0.25 20 8 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1196.9717 1262.4974 1287.2468 Red. masses -- 2.2530 3.2886 1.3312 Frc consts -- 1.9019 3.0883 1.2996 IR Inten -- 0.0396 23.5800 0.4538 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.16 0.11 -0.04 -0.24 0.21 -0.03 -0.07 0.05 2 6 0.02 -0.07 0.01 0.04 -0.03 -0.12 0.01 -0.02 -0.01 3 1 -0.09 0.00 0.08 -0.10 0.31 -0.03 -0.07 0.00 0.05 4 1 0.01 0.11 0.02 0.07 0.28 0.13 0.02 0.02 0.06 5 6 0.00 0.22 0.00 -0.05 0.00 0.36 0.00 0.10 0.00 6 6 0.00 -0.15 0.00 0.11 0.00 -0.06 0.00 -0.03 0.00 7 1 0.11 0.11 -0.32 -0.15 -0.04 -0.06 0.45 0.00 0.04 8 1 -0.11 0.11 0.32 -0.15 0.04 -0.06 -0.45 0.00 -0.04 9 6 0.00 0.15 0.00 0.00 0.00 0.07 0.00 -0.09 0.00 10 1 0.05 -0.09 0.34 -0.15 0.01 0.02 0.41 0.04 -0.09 11 1 -0.05 -0.09 -0.34 -0.15 -0.01 0.02 -0.41 0.04 0.09 12 6 0.00 -0.09 0.00 -0.01 0.00 -0.06 0.00 0.09 0.00 13 1 0.25 0.08 -0.17 0.13 -0.04 0.03 -0.19 -0.06 0.16 14 1 -0.25 0.08 0.17 0.13 0.04 0.03 0.19 -0.06 -0.16 15 1 0.00 0.19 0.00 -0.14 0.00 0.08 0.00 -0.18 0.00 16 6 -0.02 -0.07 -0.01 0.04 0.03 -0.12 -0.01 -0.02 0.01 17 1 0.09 0.00 -0.08 -0.10 -0.31 -0.03 0.07 0.00 -0.05 18 1 0.09 -0.16 -0.11 -0.04 0.24 0.21 0.03 -0.07 -0.05 19 1 -0.01 0.11 -0.02 0.07 -0.28 0.13 -0.02 0.02 -0.06 20 8 0.00 -0.01 0.00 -0.05 0.00 -0.10 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1312.3467 1342.3474 1387.3651 Red. masses -- 1.3192 1.1110 1.4535 Frc consts -- 1.3386 1.1794 1.6483 IR Inten -- 2.3247 0.4588 0.1699 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.01 0.01 0.01 0.03 -0.02 0.02 0.02 -0.03 2 6 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 3 1 0.02 0.10 -0.03 0.02 -0.01 -0.01 -0.01 0.04 0.01 4 1 0.00 0.07 0.01 0.00 -0.03 0.00 0.00 0.03 0.03 5 6 0.00 0.00 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 6 6 -0.10 0.00 -0.04 0.00 -0.05 0.00 -0.11 0.00 0.00 7 1 0.56 0.00 0.09 -0.41 0.02 -0.18 0.38 0.03 0.04 8 1 0.56 0.00 0.09 0.41 0.02 0.18 0.38 -0.03 0.04 9 6 -0.06 0.00 -0.05 0.00 0.03 0.00 0.16 0.00 0.02 10 1 0.34 -0.01 0.04 0.51 -0.01 0.16 -0.54 -0.01 -0.10 11 1 0.34 0.01 0.04 -0.51 -0.01 -0.16 -0.54 0.01 -0.10 12 6 0.01 0.00 0.05 0.00 0.04 0.00 -0.02 0.00 -0.04 13 1 -0.05 0.06 -0.05 -0.09 -0.02 0.06 0.01 -0.08 0.09 14 1 -0.05 -0.06 -0.05 0.09 -0.02 -0.06 0.01 0.08 0.09 15 1 0.16 0.00 -0.10 0.00 -0.03 0.00 -0.13 0.00 0.07 16 6 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 17 1 0.02 -0.10 -0.03 -0.02 -0.01 0.01 -0.01 -0.04 0.01 18 1 0.03 0.01 0.01 -0.01 0.03 0.02 0.02 -0.02 -0.03 19 1 0.00 -0.07 0.01 0.00 -0.03 0.00 0.00 -0.03 0.03 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1390.2869 1414.1119 1421.0755 Red. masses -- 1.2316 1.2314 1.2405 Frc consts -- 1.4026 1.4508 1.4760 IR Inten -- 5.3469 6.2064 4.5214 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.22 0.35 0.11 0.20 -0.30 0.02 0.05 -0.08 2 6 0.01 0.08 -0.06 -0.02 -0.08 0.05 0.00 -0.02 0.01 3 1 -0.15 -0.37 0.05 0.18 0.35 -0.07 0.03 0.08 -0.01 4 1 0.07 -0.33 0.19 -0.08 0.32 -0.20 -0.02 0.07 -0.04 5 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.01 7 1 -0.02 0.00 0.00 -0.07 0.04 -0.07 -0.03 0.00 0.00 8 1 0.02 0.00 0.00 -0.07 -0.04 -0.07 -0.03 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 10 1 -0.04 0.00 0.00 0.01 0.01 0.00 -0.06 0.01 -0.03 11 1 0.04 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.01 -0.03 12 6 0.00 -0.01 0.00 0.03 0.00 -0.02 -0.13 0.00 0.05 13 1 0.01 0.00 -0.01 -0.11 -0.05 0.02 0.52 0.18 -0.06 14 1 -0.01 0.00 0.01 -0.11 0.05 0.02 0.52 -0.18 -0.06 15 1 0.00 0.02 0.00 -0.09 0.00 0.10 0.36 0.00 -0.41 16 6 -0.01 0.08 0.06 -0.02 0.08 0.05 0.00 0.02 0.01 17 1 0.15 -0.37 -0.05 0.18 -0.35 -0.07 0.03 -0.08 -0.01 18 1 0.09 -0.22 -0.35 0.11 -0.20 -0.30 0.02 -0.05 -0.08 19 1 -0.07 -0.33 -0.19 -0.08 -0.32 -0.20 -0.02 -0.07 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1480.6450 1488.7565 1492.8397 Red. masses -- 1.0480 1.0735 1.0498 Frc consts -- 1.3537 1.4019 1.3784 IR Inten -- 1.6039 0.2366 4.0677 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 0.01 -0.22 -0.18 -0.04 -0.02 0.20 0.14 -0.16 2 6 0.04 0.00 0.01 0.01 0.00 0.02 0.00 -0.02 -0.03 3 1 -0.19 0.30 0.13 0.11 0.10 -0.05 -0.37 0.02 0.19 4 1 0.04 -0.33 0.00 -0.03 -0.14 -0.18 0.09 0.16 0.45 5 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.06 -0.34 0.43 -0.03 0.00 0.00 8 1 0.01 0.00 0.00 -0.06 0.34 0.43 0.03 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.02 0.00 0.00 0.01 0.18 -0.22 -0.02 0.00 0.00 11 1 0.02 0.00 0.00 0.01 -0.18 -0.22 0.02 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 0.00 -0.01 -0.01 -0.03 0.03 -0.05 0.01 -0.03 14 1 0.01 0.00 0.01 -0.01 0.03 0.03 0.05 0.01 0.03 15 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.00 16 6 -0.04 0.00 -0.01 0.01 0.00 0.02 0.00 -0.02 0.03 17 1 0.19 0.30 -0.13 0.11 -0.10 -0.05 0.37 0.02 -0.19 18 1 0.44 0.01 0.22 -0.18 0.04 -0.02 -0.20 0.14 0.16 19 1 -0.04 -0.33 0.00 -0.03 0.14 -0.18 -0.09 0.16 -0.45 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1500.3010 1502.4678 1504.5535 Red. masses -- 1.0526 1.0451 1.0383 Frc consts -- 1.3960 1.3900 1.3848 IR Inten -- 4.2060 12.8267 7.5167 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.05 -0.19 0.20 -0.06 0.21 0.01 0.02 -0.02 2 6 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 3 1 -0.23 0.20 0.14 0.21 -0.23 -0.13 -0.05 0.01 0.03 4 1 0.05 -0.15 0.15 -0.05 0.15 -0.14 0.01 0.01 0.06 5 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 6 6 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 7 1 0.03 0.13 -0.16 0.02 0.06 -0.07 -0.03 0.00 -0.01 8 1 0.03 -0.13 -0.16 0.02 -0.06 -0.07 0.03 0.00 0.01 9 6 -0.03 0.00 0.03 -0.02 0.00 0.01 0.00 0.02 0.00 10 1 0.11 0.19 -0.23 0.06 0.14 -0.18 -0.04 0.00 0.03 11 1 0.11 -0.19 -0.23 0.06 -0.14 -0.18 0.04 0.00 -0.03 12 6 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.05 0.00 13 1 0.00 -0.19 0.25 0.01 -0.23 0.32 0.44 -0.05 0.22 14 1 0.00 0.19 0.25 0.01 0.23 0.32 -0.44 -0.05 -0.22 15 1 0.13 0.00 -0.14 0.16 0.00 -0.18 0.00 -0.69 0.00 16 6 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 17 1 -0.23 -0.20 0.14 0.21 0.23 -0.13 0.05 0.01 -0.03 18 1 -0.20 -0.05 -0.19 0.20 0.06 0.21 -0.01 0.02 0.02 19 1 0.05 0.15 0.15 -0.05 -0.15 -0.14 -0.01 0.01 -0.06 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1512.3239 1516.5770 3045.4203 Red. masses -- 1.0687 1.0757 1.0357 Frc consts -- 1.4402 1.4577 5.6594 IR Inten -- 2.3339 15.2835 27.4726 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.09 0.02 0.17 0.09 -0.09 0.00 0.00 0.00 2 6 0.01 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 3 1 0.15 0.12 -0.07 -0.17 -0.02 0.09 0.00 0.00 0.00 4 1 -0.04 -0.22 -0.26 0.04 0.14 0.23 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 -0.04 0.00 0.00 0.00 7 1 0.02 0.06 -0.08 -0.07 -0.22 0.27 0.01 -0.03 -0.02 8 1 0.02 -0.06 -0.08 -0.07 0.22 0.27 0.01 0.03 -0.02 9 6 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.05 -0.26 0.31 0.00 -0.20 0.23 0.00 0.00 0.00 11 1 -0.05 0.26 0.31 0.00 0.20 0.23 0.00 0.00 0.00 12 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.04 0.00 -0.03 13 1 0.01 -0.14 0.19 -0.01 -0.19 0.26 -0.08 0.50 0.34 14 1 0.01 0.14 0.19 -0.01 0.19 0.26 -0.08 -0.50 0.34 15 1 0.10 0.00 -0.12 0.13 0.00 -0.14 -0.34 0.00 -0.37 16 6 0.01 -0.01 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 17 1 0.15 -0.12 -0.07 -0.17 0.02 0.09 0.00 0.00 0.00 18 1 -0.29 0.09 0.02 0.17 -0.09 -0.09 0.00 0.00 0.00 19 1 -0.04 0.22 -0.26 0.04 -0.14 0.23 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3051.7832 3054.1034 3058.4946 Red. masses -- 1.0342 1.0502 1.0429 Frc consts -- 5.6749 5.7716 5.7477 IR Inten -- 25.4308 6.9537 3.1518 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.32 0.22 0.06 -0.19 -0.13 0.09 -0.27 -0.18 2 6 -0.01 -0.03 0.02 0.00 0.02 -0.01 0.01 0.02 -0.01 3 1 -0.21 -0.01 -0.35 0.12 0.00 0.20 0.16 0.00 0.27 4 1 0.40 0.01 -0.08 -0.23 -0.01 0.04 -0.34 -0.01 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.01 0.00 0.03 7 1 0.00 0.01 0.01 -0.05 0.35 0.24 0.04 -0.29 -0.20 8 1 0.00 0.01 -0.01 -0.05 -0.35 0.24 0.04 0.29 -0.20 9 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 -0.02 10 1 0.00 -0.03 -0.02 0.04 -0.31 -0.22 -0.02 0.15 0.11 11 1 0.00 -0.03 0.02 0.04 0.31 -0.22 -0.02 -0.15 0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.02 -0.01 14 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.02 -0.01 15 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 -0.01 16 6 0.01 -0.03 -0.02 0.00 -0.02 -0.01 0.01 -0.02 -0.01 17 1 0.21 -0.01 0.35 0.12 0.00 0.20 0.16 0.00 0.27 18 1 0.10 0.32 -0.22 0.06 0.19 -0.13 0.09 0.27 -0.18 19 1 -0.40 0.01 0.08 -0.23 0.01 0.04 -0.34 0.01 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.8285 3089.7927 3108.8994 Red. masses -- 1.0589 1.1019 1.1046 Frc consts -- 5.8565 6.1982 6.2902 IR Inten -- 41.2618 0.0541 1.1937 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.05 -0.04 -0.01 0.04 0.03 0.01 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.00 4 1 -0.05 0.00 0.01 0.04 0.00 -0.01 0.03 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.04 0.00 0.05 0.00 0.00 -0.07 0.00 7 1 -0.05 0.35 0.24 0.04 -0.29 -0.21 -0.06 0.42 0.31 8 1 -0.05 -0.35 0.24 -0.04 -0.29 0.21 0.06 0.42 -0.31 9 6 0.01 0.00 -0.05 0.00 -0.07 0.00 0.00 -0.02 0.00 10 1 -0.06 0.45 0.31 -0.06 0.44 0.32 -0.01 0.11 0.08 11 1 -0.06 -0.45 0.31 0.06 0.44 -0.32 0.01 0.11 -0.08 12 6 0.01 0.00 0.01 0.00 0.03 0.00 0.00 0.06 0.00 13 1 0.00 -0.01 0.00 0.04 -0.20 -0.15 0.06 -0.36 -0.26 14 1 0.00 0.01 0.00 -0.04 -0.20 0.15 -0.06 -0.36 0.26 15 1 -0.07 0.00 -0.08 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 18 1 0.02 0.05 -0.04 0.01 0.04 -0.03 -0.01 -0.02 0.01 19 1 -0.05 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3123.8552 3124.6913 3130.9479 Red. masses -- 1.1046 1.1015 1.1027 Frc consts -- 6.3508 6.3365 6.3687 IR Inten -- 58.5971 28.0092 11.6816 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.01 0.00 -0.01 -0.01 0.02 -0.11 -0.08 2 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.06 0.01 -0.01 3 1 -0.07 0.00 -0.12 -0.01 0.00 -0.02 0.19 0.00 0.34 4 1 -0.18 -0.01 0.04 -0.01 0.00 0.00 0.50 0.02 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.03 -0.23 -0.17 0.00 0.01 0.01 0.01 -0.08 -0.06 8 1 -0.03 -0.23 0.17 0.00 -0.01 0.01 -0.01 -0.08 0.06 9 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 10 1 0.05 -0.30 -0.22 -0.01 0.07 0.05 0.02 -0.14 -0.10 11 1 -0.05 -0.30 0.22 -0.01 -0.07 0.05 -0.02 -0.14 0.10 12 6 0.00 0.06 0.00 -0.04 0.00 -0.08 0.00 0.02 0.00 13 1 0.07 -0.37 -0.27 -0.06 0.29 0.19 0.02 -0.10 -0.07 14 1 -0.07 -0.37 0.27 -0.06 -0.29 0.19 -0.02 -0.10 0.07 15 1 0.00 0.01 0.00 0.59 0.00 0.62 0.00 0.00 0.00 16 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.01 0.01 17 1 0.07 0.00 0.12 -0.01 0.00 -0.02 -0.19 0.00 -0.34 18 1 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.11 0.08 19 1 0.18 -0.01 -0.04 -0.01 0.00 0.00 -0.50 0.02 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3135.0181 3138.5444 3141.7716 Red. masses -- 1.1022 1.1038 1.1029 Frc consts -- 6.3826 6.4059 6.4139 IR Inten -- 38.9904 11.4148 28.7513 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.22 -0.14 -0.14 0.45 0.29 -0.13 0.41 0.26 2 6 -0.06 0.02 0.00 0.01 -0.04 -0.05 -0.01 -0.03 -0.06 3 1 0.15 0.00 0.29 0.20 0.00 0.34 0.25 -0.01 0.42 4 1 0.55 0.02 -0.11 -0.16 -0.01 0.02 -0.05 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.01 -0.03 -0.02 0.00 0.03 0.02 11 1 0.00 -0.01 0.01 -0.01 -0.03 0.02 0.00 -0.03 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 14 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 1 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 16 6 -0.06 -0.02 0.00 -0.01 -0.04 0.05 -0.01 0.03 -0.06 17 1 0.15 0.00 0.29 -0.20 0.00 -0.34 0.25 0.01 0.42 18 1 0.06 0.22 -0.14 0.14 0.45 -0.29 -0.13 -0.41 0.26 19 1 0.55 -0.02 -0.11 0.16 -0.01 -0.02 -0.05 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 425.147601234.272631235.42907 X 0.99947 -0.03253 0.00000 Y 0.00000 -0.00003 1.00000 Z 0.03253 0.99947 0.00003 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20373 0.07017 0.07011 Rotational constants (GHZ): 4.24498 1.46219 1.46082 Zero-point vibrational energy 473355.6 (Joules/Mol) 113.13471 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.97 140.80 279.22 314.22 347.40 (Kelvin) 355.46 456.87 482.90 490.59 618.24 618.94 732.37 1075.59 1084.04 1248.10 1259.17 1326.47 1340.74 1435.16 1446.94 1521.18 1525.98 1578.32 1672.13 1722.17 1816.45 1852.06 1888.17 1931.34 1996.11 2000.31 2034.59 2044.61 2130.32 2141.99 2147.86 2158.60 2161.71 2164.71 2175.89 2182.01 4381.68 4390.83 4394.17 4400.49 4408.16 4445.52 4473.01 4494.53 4495.73 4504.73 4510.59 4515.66 4520.30 Zero-point correction= 0.180292 (Hartree/Particle) Thermal correction to Energy= 0.189496 Thermal correction to Enthalpy= 0.190440 Thermal correction to Gibbs Free Energy= 0.145337 Sum of electronic and zero-point Energies= -311.470473 Sum of electronic and thermal Energies= -311.461269 Sum of electronic and thermal Enthalpies= -311.460325 Sum of electronic and thermal Free Energies= -311.505428 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.911 33.182 94.928 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.963 Vibrational 117.133 27.220 25.837 Vibration 1 0.593 1.986 6.691 Vibration 2 0.603 1.951 3.496 Vibration 3 0.635 1.848 2.189 Vibration 4 0.646 1.813 1.972 Vibration 5 0.658 1.777 1.792 Vibration 6 0.661 1.768 1.752 Vibration 7 0.704 1.640 1.323 Vibration 8 0.717 1.604 1.233 Vibration 9 0.720 1.594 1.208 Vibration 10 0.791 1.406 0.860 Vibration 11 0.791 1.405 0.858 Vibration 12 0.864 1.230 0.636 Q Log10(Q) Ln(Q) Total Bot 0.141230D-66 -66.850072 -153.927978 Total V=0 0.119715D+17 16.078149 37.021307 Vib (Bot) 0.613207D-80 -80.212393 -184.695860 Vib (Bot) 1 0.106574D+02 1.027651 2.366253 Vib (Bot) 2 0.209792D+01 0.321789 0.740946 Vib (Bot) 3 0.102976D+01 0.012736 0.029326 Vib (Bot) 4 0.906327D+00 -0.042715 -0.098356 Vib (Bot) 5 0.811532D+00 -0.090694 -0.208831 Vib (Bot) 6 0.791090D+00 -0.101774 -0.234344 Vib (Bot) 7 0.592869D+00 -0.227041 -0.522782 Vib (Bot) 8 0.554758D+00 -0.255897 -0.589224 Vib (Bot) 9 0.544236D+00 -0.264213 -0.608372 Vib (Bot) 10 0.405589D+00 -0.391914 -0.902415 Vib (Bot) 11 0.404975D+00 -0.392572 -0.903929 Vib (Bot) 12 0.320283D+00 -0.494466 -1.138549 Vib (V=0) 0.519790D+03 2.715828 6.253426 Vib (V=0) 1 0.111691D+02 1.048018 2.413152 Vib (V=0) 2 0.265668D+01 0.424339 0.977077 Vib (V=0) 3 0.164473D+01 0.216095 0.497576 Vib (V=0) 4 0.153510D+01 0.186136 0.428594 Vib (V=0) 5 0.145320D+01 0.162325 0.373766 Vib (V=0) 6 0.143585D+01 0.157110 0.361760 Vib (V=0) 7 0.127556D+01 0.105701 0.243386 Vib (V=0) 8 0.124683D+01 0.095808 0.220605 Vib (V=0) 9 0.123905D+01 0.093088 0.214344 Vib (V=0) 10 0.114382D+01 0.058357 0.134372 Vib (V=0) 11 0.114343D+01 0.058210 0.134034 Vib (V=0) 12 0.109379D+01 0.038932 0.089645 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.288224D+06 5.459731 12.571495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000829 -0.000003545 0.000001739 2 6 -0.000004679 -0.000027171 -0.000024682 3 1 -0.000002354 0.000004273 0.000010356 4 1 0.000002954 0.000004170 0.000005794 5 6 -0.000022662 0.000000005 0.000105682 6 6 -0.000020305 -0.000000001 -0.000020522 7 1 0.000003671 0.000000719 0.000000409 8 1 0.000003672 -0.000000718 0.000000409 9 6 0.000016527 0.000000001 0.000007450 10 1 -0.000000461 -0.000003913 0.000002936 11 1 -0.000000461 0.000003912 0.000002935 12 6 -0.000017158 0.000000000 -0.000003597 13 1 0.000000652 0.000003257 -0.000002417 14 1 0.000000652 -0.000003257 -0.000002417 15 1 0.000006643 0.000000000 -0.000000427 16 6 -0.000004680 0.000027166 -0.000024682 17 1 -0.000002355 -0.000004273 0.000010356 18 1 -0.000000829 0.000003546 0.000001738 19 1 0.000002954 -0.000004169 0.000005794 20 8 0.000039049 -0.000000002 -0.000076855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105682 RMS 0.000019954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086162 RMS 0.000009979 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 --- 0.00019 0.00159 0.00240 0.00280 0.00396 Eigenvalues --- 0.03484 0.03702 0.03796 0.03901 0.04046 Eigenvalues --- 0.04414 0.04436 0.04476 0.04571 0.04574 Eigenvalues --- 0.04632 0.05177 0.05547 0.06944 0.07231 Eigenvalues --- 0.09764 0.11927 0.12220 0.12298 0.12329 Eigenvalues --- 0.12926 0.13207 0.13843 0.14142 0.14195 Eigenvalues --- 0.15987 0.18037 0.18119 0.19923 0.21463 Eigenvalues --- 0.26265 0.27338 0.27458 0.29389 0.31754 Eigenvalues --- 0.33337 0.33518 0.33745 0.33903 0.34051 Eigenvalues --- 0.34084 0.34144 0.34195 0.34297 0.34475 Eigenvalues --- 0.34709 0.34711 0.34882 0.38081 Angle between quadratic step and forces= 40.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00000 0.00000 0.00001 0.00001 2.05865 R2 2.05899 -0.00001 0.00000 -0.00003 -0.00003 2.05896 R3 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R4 2.89497 0.00002 0.00000 0.00014 0.00014 2.89511 R5 2.95732 -0.00001 0.00000 -0.00002 -0.00002 2.95729 R6 2.89497 0.00002 0.00000 0.00014 0.00014 2.89511 R7 2.58823 -0.00009 0.00000 -0.00031 -0.00031 2.58792 R8 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R9 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R10 2.88216 0.00000 0.00000 0.00000 0.00000 2.88215 R11 2.06171 0.00000 0.00000 -0.00001 -0.00001 2.06170 R12 2.06171 0.00000 0.00000 -0.00001 -0.00001 2.06170 R13 2.88070 -0.00001 0.00000 -0.00005 -0.00005 2.88065 R14 2.06164 0.00000 0.00000 -0.00001 -0.00001 2.06163 R15 2.06164 0.00000 0.00000 -0.00001 -0.00001 2.06163 R16 2.05942 0.00000 0.00000 0.00001 0.00001 2.05944 R17 2.05899 -0.00001 0.00000 -0.00003 -0.00003 2.05896 R18 2.05864 0.00000 0.00000 0.00001 0.00001 2.05865 R19 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 A1 1.90405 0.00000 0.00000 0.00004 0.00004 1.90409 A2 1.89223 0.00000 0.00000 0.00001 0.00001 1.89224 A3 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A4 1.88453 0.00001 0.00000 0.00006 0.00006 1.88460 A5 1.94421 -0.00001 0.00000 -0.00004 -0.00004 1.94417 A6 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91102 A7 1.93866 0.00000 0.00000 -0.00004 -0.00004 1.93862 A8 1.94983 0.00000 0.00000 -0.00005 -0.00005 1.94978 A9 1.92824 0.00000 0.00000 0.00003 0.00003 1.92827 A10 1.93866 0.00000 0.00000 -0.00004 -0.00004 1.93862 A11 1.77301 0.00000 0.00000 0.00009 0.00009 1.77310 A12 1.92824 0.00000 0.00000 0.00003 0.00003 1.92827 A13 1.87929 0.00000 0.00000 0.00001 0.00001 1.87929 A14 1.87929 0.00000 0.00000 0.00001 0.00001 1.87929 A15 1.99950 0.00001 0.00000 0.00009 0.00009 1.99959 A16 1.87235 0.00000 0.00000 -0.00004 -0.00004 1.87231 A17 1.91445 -0.00001 0.00000 -0.00004 -0.00004 1.91442 A18 1.91445 -0.00001 0.00000 -0.00004 -0.00004 1.91442 A19 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92068 A20 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92068 A21 1.93992 0.00000 0.00000 -0.00002 -0.00002 1.93991 A22 1.86498 0.00000 0.00000 0.00000 0.00000 1.86498 A23 1.90800 0.00000 0.00000 0.00002 0.00002 1.90801 A24 1.90800 0.00000 0.00000 0.00002 0.00002 1.90801 A25 1.93836 0.00000 0.00000 0.00001 0.00001 1.93837 A26 1.93836 0.00000 0.00000 0.00001 0.00001 1.93837 A27 1.93838 0.00001 0.00000 0.00005 0.00005 1.93843 A28 1.87991 0.00000 0.00000 -0.00002 -0.00002 1.87989 A29 1.88320 0.00000 0.00000 -0.00003 -0.00003 1.88317 A30 1.88320 0.00000 0.00000 -0.00003 -0.00003 1.88317 A31 1.94421 -0.00001 0.00000 -0.00004 -0.00004 1.94417 A32 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A33 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91102 A34 1.90405 0.00000 0.00000 0.00004 0.00004 1.90409 A35 1.88453 0.00001 0.00000 0.00006 0.00006 1.88460 A36 1.89223 0.00000 0.00000 0.00001 0.00001 1.89224 D1 0.91236 0.00000 0.00000 0.00011 0.00011 0.91247 D2 3.08766 0.00000 0.00000 -0.00001 -0.00001 3.08765 D3 -1.04143 0.00000 0.00000 0.00001 0.00001 -1.04143 D4 -1.20570 0.00000 0.00000 0.00008 0.00008 -1.20563 D5 0.96960 0.00000 0.00000 -0.00004 -0.00004 0.96955 D6 3.12369 0.00000 0.00000 -0.00002 -0.00002 3.12366 D7 2.99419 0.00000 0.00000 0.00008 0.00008 2.99427 D8 -1.11369 0.00000 0.00000 -0.00004 -0.00004 -1.11374 D9 1.04040 0.00000 0.00000 -0.00003 -0.00003 1.04037 D10 -1.04387 0.00000 0.00000 -0.00008 -0.00008 -1.04395 D11 -3.05772 0.00000 0.00000 -0.00004 -0.00004 -3.05777 D12 1.09080 0.00000 0.00000 -0.00006 -0.00006 1.09073 D13 3.05772 0.00000 0.00000 0.00005 0.00005 3.05777 D14 1.04387 0.00000 0.00000 0.00008 0.00008 1.04395 D15 -1.09080 0.00000 0.00000 0.00006 0.00006 -1.09073 D16 1.00693 0.00000 0.00000 -0.00002 -0.00002 1.00691 D17 -1.00693 0.00000 0.00000 0.00002 0.00002 -1.00691 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.96960 0.00000 0.00000 0.00004 0.00004 -0.96955 D20 -3.08766 0.00000 0.00000 0.00001 0.00001 -3.08765 D21 1.11369 0.00000 0.00000 0.00004 0.00004 1.11374 D22 1.20570 0.00000 0.00000 -0.00008 -0.00008 1.20563 D23 -0.91236 0.00000 0.00000 -0.00011 -0.00011 -0.91247 D24 -2.99419 0.00000 0.00000 -0.00007 -0.00007 -2.99427 D25 -3.12369 0.00000 0.00000 0.00002 0.00002 -3.12366 D26 1.04143 0.00000 0.00000 -0.00001 -0.00001 1.04143 D27 -1.04040 0.00000 0.00000 0.00003 0.00003 -1.04037 D28 1.02537 0.00000 0.00000 -0.00001 -0.00001 1.02536 D29 -1.02537 0.00000 0.00000 0.00001 0.00001 -1.02536 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14082 0.00000 0.00000 0.00004 0.00004 3.14086 D32 1.09008 0.00000 0.00000 0.00005 0.00005 1.09013 D33 -1.02614 0.00000 0.00000 0.00004 0.00004 -1.02610 D34 -1.09008 0.00000 0.00000 -0.00005 -0.00005 -1.09013 D35 -3.14082 0.00000 0.00000 -0.00004 -0.00004 -3.14086 D36 1.02614 0.00000 0.00000 -0.00004 -0.00004 1.02610 D37 1.04581 0.00000 0.00000 -0.00001 -0.00001 1.04580 D38 -1.04581 0.00000 0.00000 0.00001 0.00001 -1.04580 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -3.11373 0.00000 0.00000 -0.00001 -0.00001 -3.11375 D41 1.07783 0.00000 0.00000 0.00000 0.00000 1.07784 D42 -1.01795 0.00000 0.00000 -0.00001 -0.00001 -1.01796 D43 -1.07783 0.00000 0.00000 0.00000 0.00000 -1.07784 D44 3.11373 0.00000 0.00000 0.00001 0.00001 3.11375 D45 1.01795 0.00000 0.00000 0.00001 0.00001 1.01796 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.062648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,5) 1.532 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5649 -DE/DX = 0.0 ! ! R6 R(5,16) 1.532 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3696 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5252 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.091 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5244 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0894 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0898 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0941 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4168 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3812 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.9757 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3951 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4984 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.0769 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.717 -DE/DX = 0.0 ! ! A9 A(2,5,20) 110.4799 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.0769 -DE/DX = 0.0 ! ! A11 A(6,5,20) 101.586 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.4799 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6752 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6752 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.5629 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2776 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6901 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6902 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0471 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.0471 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.1494 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8556 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3201 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3201 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0599 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0599 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.061 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7108 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8993 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8993 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.3951 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.3812 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.4984 -DE/DX = 0.0 ! ! A34 A(17,16,18) 109.0941 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.9757 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.4168 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.2744 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 176.9099 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -59.6698 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.0817 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 55.5538 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 178.9741 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 171.5547 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -63.8098 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 59.6105 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.8092 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -175.1947 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 62.498 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 175.1946 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 59.8091 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -62.4981 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 57.6927 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -57.6928 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -55.5538 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) -176.9099 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 63.8098 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 69.0817 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -52.2744 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -171.5547 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) -178.9741 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 59.6697 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -59.6105 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 58.7492 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -58.7492 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 180.0 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 179.9556 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 62.4572 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -58.7936 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -62.4572 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -179.9556 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 58.7936 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 59.9204 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -59.9205 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) 180.0 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -178.4037 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 61.7554 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -58.3242 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -61.7554 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 178.4037 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 01:07:49 2018.