Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343580/Gau-6334.inp" -scrdir="/scratch/7343580/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 6339. 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 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts05.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.40472 2.09907 0.16138 1 1.026 2.43738 -0.80782 1 0.9741 2.73472 0.94347 1 2.49091 2.22977 0.16956 6 1.05927 0.63744 0.41791 1 1.57701 0.2658 1.31015 6 -0.44271 0.36381 0.58176 1 -0.76655 0.89 1.4897 6 -1.3474 0.74404 -0.59213 1 -1.01036 0.22504 -1.49476 1 -1.21179 1.81762 -0.77391 6 -2.83032 0.45209 -0.33343 1 -3.19052 0.96968 0.56498 1 -3.437 0.79172 -1.18024 1 -3.00699 -0.61907 -0.1993 8 1.62577 -0.10137 -0.71255 8 1.82797 -1.4255 -0.36214 1 0.71247 -1.8444 -0.26198 8 -0.64727 -1.0333 0.99605 8 -0.4588 -1.89945 -0.06798 Add virtual bond connecting atoms O17 and H18 Dist= 2.26D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.096 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5237 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0965 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5355 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4645 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0982 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.53 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4715 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0973 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5334 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0976 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3846 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1958 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1885 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3849 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4678 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2594 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5472 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3892 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3126 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7817 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.7989 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.2489 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.443 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.3402 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.9316 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.7686 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.9342 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.8868 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.5855 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9298 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 100.4368 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 111.7004 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4413 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.2881 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.2704 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8155 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2852 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.4971 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.4495 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.2479 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.3044 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7412 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9621 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9911 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.0965 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.7085 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.6681 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.0127 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.3302 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 170.9187 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -66.3798 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.7418 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -68.4627 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.2387 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 177.3604 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 50.9185 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 173.62 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -63.2584 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -64.6677 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 58.9663 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -172.6861 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 59.3612 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -177.0048 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -48.6572 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 175.7054 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -60.6606 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 67.687 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 157.3568 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 39.843 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -77.9543 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 57.2271 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -58.3138 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -179.2681 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 179.3153 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 63.7744 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -57.1799 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -70.0946 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 174.3646 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 53.4103 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -75.2546 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 172.418 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 55.9086 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 57.3557 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 176.9521 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -63.2321 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.604 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -60.0076 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 59.8082 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.3428 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 57.2536 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 177.0694 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 69.2626 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -29.4622 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -36.3009 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 70.072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404722 2.099072 0.161378 2 1 0 1.026003 2.437383 -0.807818 3 1 0 0.974095 2.734720 0.943473 4 1 0 2.490907 2.229770 0.169558 5 6 0 1.059268 0.637437 0.417913 6 1 0 1.577011 0.265802 1.310147 7 6 0 -0.442714 0.363806 0.581761 8 1 0 -0.766546 0.889996 1.489700 9 6 0 -1.347402 0.744041 -0.592126 10 1 0 -1.010365 0.225041 -1.494760 11 1 0 -1.211792 1.817615 -0.773911 12 6 0 -2.830316 0.452094 -0.333428 13 1 0 -3.190522 0.969681 0.564984 14 1 0 -3.437001 0.791720 -1.180238 15 1 0 -3.006989 -0.619074 -0.199297 16 8 0 1.625769 -0.101371 -0.712545 17 8 0 1.827968 -1.425503 -0.362138 18 1 0 0.712474 -1.844397 -0.261978 19 8 0 -0.647268 -1.033297 0.996052 20 8 0 -0.458798 -1.899449 -0.067975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094177 0.000000 3 H 1.095975 1.777111 0.000000 4 H 1.094051 1.773220 1.776130 0.000000 5 C 1.523655 2.177918 2.163808 2.155643 0.000000 6 H 2.170307 3.083042 2.567784 2.448126 1.096472 7 C 2.569220 2.896167 2.785573 3.501123 1.535471 8 H 2.817926 3.299428 2.594456 3.761485 2.132161 9 C 3.158807 2.923522 3.422019 4.185710 2.612203 10 H 3.476698 3.084338 4.022630 4.364378 2.848117 11 H 2.792871 2.322281 2.927216 3.843174 2.823292 12 C 4.570877 4.363211 4.616752 5.632809 3.965820 13 H 4.749178 4.670955 4.539014 5.832908 4.265294 14 H 5.191472 4.771300 5.267178 6.247402 4.774340 15 H 5.194381 5.096788 5.329436 6.203130 4.300490 16 O 2.377930 2.610377 3.348207 2.638330 1.464478 17 O 3.588291 3.970348 4.443104 3.752760 2.335616 18 H 4.026088 4.327803 4.742349 4.466305 2.596540 19 O 3.836545 4.254339 4.102382 4.602047 2.457206 20 O 4.417406 4.643287 4.954970 5.080121 2.996064 6 7 8 9 10 6 H 0.000000 7 C 2.149288 0.000000 8 H 2.431896 1.098224 0.000000 9 C 3.521299 1.530049 2.166263 0.000000 10 H 3.816239 2.157179 3.067346 1.094396 0.000000 11 H 3.811672 2.131405 2.486495 1.097268 1.759684 12 C 4.707502 2.558517 2.788315 1.533360 2.170822 13 H 4.876483 2.813861 2.595594 2.187900 3.090327 14 H 5.623071 3.500501 3.777507 2.171307 2.511695 15 H 4.906575 2.855103 3.185842 2.183260 2.525324 16 O 2.056326 2.483997 3.399392 3.093375 2.769045 17 O 2.391658 3.041146 3.939840 3.852634 3.473221 18 H 2.769827 2.631067 3.568302 3.324470 2.961503 19 O 2.594943 1.471522 1.989214 2.484236 2.814143 20 O 3.275981 2.354727 3.209683 2.837673 2.617900 11 12 13 14 15 11 H 0.000000 12 C 2.162936 0.000000 13 H 2.535154 1.097629 0.000000 14 H 2.483771 1.095673 1.771503 0.000000 15 H 3.080644 1.093895 1.772555 1.771298 0.000000 16 O 3.426080 4.506301 5.096655 5.162169 4.689764 17 O 4.464024 5.022530 5.637526 5.771071 4.904452 18 H 4.168358 4.222598 4.882241 5.001046 3.916599 19 O 3.402816 2.956282 3.265866 3.981148 2.677447 20 O 3.857708 3.350271 4.011840 4.165239 2.854800 16 17 18 19 20 16 O 0.000000 17 O 1.384556 0.000000 18 H 2.018727 1.195755 0.000000 19 O 2.992405 2.850491 2.022232 0.000000 20 O 2.827362 2.353817 1.188506 1.384880 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404723 2.099072 0.161378 2 1 0 1.026004 2.437383 -0.807818 3 1 0 0.974096 2.734720 0.943473 4 1 0 2.490908 2.229770 0.169558 5 6 0 1.059268 0.637437 0.417913 6 1 0 1.577011 0.265802 1.310147 7 6 0 -0.442714 0.363806 0.581761 8 1 0 -0.766546 0.889996 1.489700 9 6 0 -1.347402 0.744041 -0.592126 10 1 0 -1.010365 0.225041 -1.494760 11 1 0 -1.211791 1.817615 -0.773911 12 6 0 -2.830316 0.452095 -0.333428 13 1 0 -3.190522 0.969682 0.564984 14 1 0 -3.437001 0.791721 -1.180238 15 1 0 -3.006989 -0.619073 -0.199297 16 8 0 1.625769 -0.101371 -0.712545 17 8 0 1.827968 -1.425503 -0.362138 18 1 0 0.712474 -1.844397 -0.261978 19 8 0 -0.647268 -1.033297 0.996052 20 8 0 -0.458798 -1.899449 -0.067975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090136 1.4153399 0.9867883 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.8139024841 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 = 516.8015363824 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.828856163 A.U. after 22 cycles NFock= 22 Conv=0.10D-07 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.93326896D+02 **** Warning!!: The largest beta MO coefficient is 0.93101926D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-01 1.52D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 6.45D-03 2.17D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-04 3.30D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-06 3.06D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 6.82D-08 3.00D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-09 3.11D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-11 2.73D-07. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-13 3.53D-08. 24 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.58D-14 8.20D-09. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-14 6.07D-09. 8 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.72D-15 3.27D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.64D-15 4.03D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.02D-15 3.35D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 9.19D-15 4.82D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 5.82D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 4.75D-15 3.11D-09. 7 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-14 4.99D-09. 7 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 7.57D-15 3.43D-09. 7 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-14 6.04D-09. 5 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-15 2.92D-09. 5 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 6.97D-15 3.79D-09. 5 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 4.14D-15 2.81D-09. 5 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-14 8.31D-09. 5 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-15 3.26D-09. 5 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 7.12D-15 4.42D-09. 5 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 6.58D-15 3.87D-09. 5 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 4.87D-15 3.21D-09. 5 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 7.89D-15 3.73D-09. 5 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 9.34D-15 4.66D-09. 5 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 8.53D-15 5.09D-09. 5 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 5.26D-15 3.03D-09. 5 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 6.06D-15 3.61D-09. 5 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 5.45D-09. 5 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 6.38D-09. 5 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 7.73D-15 3.56D-09. 5 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-14 4.87D-09. 4 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 4.89D-15 3.19D-09. 4 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 9.56D-15 4.22D-09. 2 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 3.77D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 641 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35097 -19.34988 -19.33216 -19.33100 -10.36964 Alpha occ. eigenvalues -- -10.36805 -10.30548 -10.30226 -10.28454 -1.27608 Alpha occ. eigenvalues -- -1.25035 -1.03358 -0.98102 -0.90117 -0.86483 Alpha occ. eigenvalues -- -0.79641 -0.73617 -0.68468 -0.66361 -0.60928 Alpha occ. eigenvalues -- -0.60523 -0.59923 -0.55749 -0.54389 -0.54049 Alpha occ. eigenvalues -- -0.51431 -0.50098 -0.50006 -0.48561 -0.47553 Alpha occ. eigenvalues -- -0.45765 -0.43798 -0.43497 -0.39227 -0.38841 Alpha occ. eigenvalues -- -0.37650 -0.36924 Alpha virt. eigenvalues -- 0.02520 0.03340 0.03631 0.04428 0.05323 Alpha virt. eigenvalues -- 0.05551 0.05794 0.06219 0.06791 0.07943 Alpha virt. eigenvalues -- 0.08151 0.09672 0.10003 0.10627 0.10937 Alpha virt. eigenvalues -- 0.11269 0.11744 0.11931 0.12796 0.13119 Alpha virt. eigenvalues -- 0.13198 0.13493 0.14495 0.14608 0.15131 Alpha virt. eigenvalues -- 0.15373 0.15747 0.16156 0.16751 0.17338 Alpha virt. eigenvalues -- 0.17931 0.18564 0.19689 0.20023 0.20515 Alpha virt. eigenvalues -- 0.20970 0.21302 0.21867 0.22195 0.22863 Alpha virt. eigenvalues -- 0.23358 0.23640 0.23909 0.24423 0.25392 Alpha virt. eigenvalues -- 0.25868 0.26869 0.26952 0.27858 0.28077 Alpha virt. eigenvalues -- 0.28321 0.28963 0.29510 0.29741 0.30301 Alpha virt. eigenvalues -- 0.31025 0.31221 0.31851 0.32403 0.33036 Alpha virt. eigenvalues -- 0.33671 0.34132 0.34447 0.34738 0.35232 Alpha virt. eigenvalues -- 0.35831 0.36643 0.36821 0.37427 0.37927 Alpha virt. eigenvalues -- 0.38078 0.38757 0.38980 0.39481 0.39530 Alpha virt. eigenvalues -- 0.40895 0.41250 0.41646 0.42194 0.42330 Alpha virt. eigenvalues -- 0.42688 0.43329 0.43826 0.44082 0.45086 Alpha virt. eigenvalues -- 0.45267 0.45372 0.45976 0.46266 0.47557 Alpha virt. eigenvalues -- 0.47901 0.48032 0.48495 0.49763 0.50027 Alpha virt. eigenvalues -- 0.51007 0.51667 0.52064 0.52315 0.52929 Alpha virt. eigenvalues -- 0.53243 0.53573 0.53761 0.54756 0.55111 Alpha virt. eigenvalues -- 0.55429 0.56308 0.56695 0.57029 0.57954 Alpha virt. eigenvalues -- 0.58799 0.59378 0.59661 0.61122 0.61392 Alpha virt. eigenvalues -- 0.61944 0.62169 0.62404 0.63871 0.64758 Alpha virt. eigenvalues -- 0.65142 0.65861 0.67308 0.67422 0.69055 Alpha virt. eigenvalues -- 0.70305 0.71158 0.72036 0.72324 0.73182 Alpha virt. eigenvalues -- 0.74031 0.74885 0.75354 0.75813 0.76305 Alpha virt. eigenvalues -- 0.77199 0.78329 0.78735 0.79847 0.80358 Alpha virt. eigenvalues -- 0.80864 0.81069 0.81286 0.82501 0.83139 Alpha virt. eigenvalues -- 0.83785 0.84342 0.85067 0.85645 0.86035 Alpha virt. eigenvalues -- 0.86725 0.86980 0.87803 0.88755 0.89279 Alpha virt. eigenvalues -- 0.89945 0.90175 0.90358 0.91576 0.92397 Alpha virt. eigenvalues -- 0.92716 0.93277 0.93716 0.94444 0.95463 Alpha virt. eigenvalues -- 0.95878 0.96637 0.98208 0.98920 0.99453 Alpha virt. eigenvalues -- 1.00341 1.00585 1.01341 1.01557 1.02500 Alpha virt. eigenvalues -- 1.03143 1.03191 1.04117 1.04753 1.05718 Alpha virt. eigenvalues -- 1.05804 1.06981 1.07070 1.07530 1.09153 Alpha virt. eigenvalues -- 1.09805 1.09879 1.10402 1.10848 1.11882 Alpha virt. eigenvalues -- 1.12279 1.12931 1.13908 1.14247 1.15236 Alpha virt. eigenvalues -- 1.16867 1.17461 1.17613 1.18405 1.18628 Alpha virt. eigenvalues -- 1.19229 1.20500 1.21132 1.21845 1.23418 Alpha virt. eigenvalues -- 1.24311 1.24471 1.25042 1.26086 1.26502 Alpha virt. eigenvalues -- 1.27073 1.28055 1.28257 1.29118 1.30469 Alpha virt. eigenvalues -- 1.31723 1.32605 1.32780 1.33745 1.34593 Alpha virt. eigenvalues -- 1.34794 1.35742 1.36656 1.37026 1.38838 Alpha virt. eigenvalues -- 1.38950 1.40049 1.41331 1.41553 1.43538 Alpha virt. eigenvalues -- 1.44308 1.44412 1.46042 1.46312 1.46777 Alpha virt. eigenvalues -- 1.48764 1.49485 1.50049 1.50632 1.50988 Alpha virt. eigenvalues -- 1.51491 1.52111 1.53239 1.53935 1.55293 Alpha virt. eigenvalues -- 1.55983 1.56683 1.56774 1.57189 1.58095 Alpha virt. eigenvalues -- 1.58976 1.59103 1.60409 1.61028 1.61485 Alpha virt. eigenvalues -- 1.61807 1.62727 1.63236 1.63623 1.65481 Alpha virt. eigenvalues -- 1.66578 1.67348 1.68183 1.68664 1.69613 Alpha virt. eigenvalues -- 1.69788 1.70987 1.71646 1.72149 1.73651 Alpha virt. eigenvalues -- 1.74273 1.74814 1.75391 1.76433 1.77284 Alpha virt. eigenvalues -- 1.77599 1.78802 1.79750 1.80021 1.80617 Alpha virt. eigenvalues -- 1.81264 1.82096 1.83005 1.83514 1.85406 Alpha virt. eigenvalues -- 1.85900 1.86436 1.87016 1.87983 1.88911 Alpha virt. eigenvalues -- 1.89761 1.90791 1.91907 1.92128 1.94695 Alpha virt. eigenvalues -- 1.95194 1.96756 1.97714 1.98172 1.99236 Alpha virt. eigenvalues -- 2.01367 2.02021 2.03214 2.04342 2.05521 Alpha virt. eigenvalues -- 2.06207 2.07155 2.09756 2.11110 2.11482 Alpha virt. eigenvalues -- 2.12009 2.12632 2.13950 2.14619 2.15547 Alpha virt. eigenvalues -- 2.16779 2.17262 2.18530 2.19408 2.20327 Alpha virt. eigenvalues -- 2.22142 2.22365 2.23905 2.24795 2.26712 Alpha virt. eigenvalues -- 2.27255 2.27577 2.28666 2.30755 2.31985 Alpha virt. eigenvalues -- 2.32963 2.35116 2.35675 2.37262 2.38471 Alpha virt. eigenvalues -- 2.38857 2.40539 2.42250 2.43754 2.45250 Alpha virt. eigenvalues -- 2.45970 2.47277 2.49928 2.50637 2.53366 Alpha virt. eigenvalues -- 2.54796 2.57223 2.58756 2.61010 2.61924 Alpha virt. eigenvalues -- 2.63585 2.64438 2.66233 2.67749 2.68955 Alpha virt. eigenvalues -- 2.71509 2.73224 2.74799 2.75325 2.76234 Alpha virt. eigenvalues -- 2.78593 2.79822 2.82079 2.83504 2.84851 Alpha virt. eigenvalues -- 2.86077 2.90647 2.91512 2.92713 2.94511 Alpha virt. eigenvalues -- 2.98598 3.00473 3.00980 3.02192 3.03366 Alpha virt. eigenvalues -- 3.05094 3.08143 3.11345 3.12938 3.13818 Alpha virt. eigenvalues -- 3.16531 3.17426 3.19176 3.21006 3.21892 Alpha virt. eigenvalues -- 3.23176 3.23815 3.25134 3.26995 3.28129 Alpha virt. eigenvalues -- 3.29188 3.30736 3.32711 3.33820 3.35790 Alpha virt. eigenvalues -- 3.36608 3.37656 3.38545 3.40273 3.40599 Alpha virt. eigenvalues -- 3.43468 3.44359 3.46230 3.47591 3.48552 Alpha virt. eigenvalues -- 3.49850 3.50780 3.51958 3.52589 3.53422 Alpha virt. eigenvalues -- 3.55563 3.56152 3.58134 3.58378 3.61116 Alpha virt. eigenvalues -- 3.61917 3.63085 3.64111 3.64796 3.66633 Alpha virt. eigenvalues -- 3.68132 3.69606 3.70355 3.72153 3.72914 Alpha virt. eigenvalues -- 3.74207 3.75092 3.75506 3.77584 3.78161 Alpha virt. eigenvalues -- 3.79053 3.80376 3.82763 3.84150 3.85489 Alpha virt. eigenvalues -- 3.87122 3.88668 3.90899 3.91690 3.92294 Alpha virt. eigenvalues -- 3.94633 3.95926 3.98516 3.99021 4.00706 Alpha virt. eigenvalues -- 4.01343 4.01553 4.03190 4.04543 4.04884 Alpha virt. eigenvalues -- 4.05745 4.06866 4.09347 4.10231 4.10747 Alpha virt. eigenvalues -- 4.12282 4.13086 4.13935 4.15061 4.16885 Alpha virt. eigenvalues -- 4.17586 4.20543 4.21788 4.23015 4.24572 Alpha virt. eigenvalues -- 4.26607 4.27273 4.30059 4.30525 4.33375 Alpha virt. eigenvalues -- 4.34446 4.35035 4.36863 4.38108 4.40572 Alpha virt. eigenvalues -- 4.41110 4.43771 4.44232 4.45445 4.47753 Alpha virt. eigenvalues -- 4.48794 4.52124 4.52966 4.54186 4.57226 Alpha virt. eigenvalues -- 4.58680 4.59587 4.60251 4.60915 4.62255 Alpha virt. eigenvalues -- 4.63120 4.63820 4.65473 4.66267 4.69527 Alpha virt. eigenvalues -- 4.70836 4.72523 4.75606 4.76744 4.77965 Alpha virt. eigenvalues -- 4.81392 4.82494 4.85074 4.86536 4.88934 Alpha virt. eigenvalues -- 4.89765 4.92499 4.93196 4.94811 4.95771 Alpha virt. eigenvalues -- 4.98691 4.98887 5.00399 5.01219 5.03115 Alpha virt. eigenvalues -- 5.04789 5.05555 5.06875 5.08779 5.09679 Alpha virt. eigenvalues -- 5.10803 5.12325 5.14023 5.15266 5.18032 Alpha virt. eigenvalues -- 5.19565 5.20919 5.21843 5.22096 5.27410 Alpha virt. eigenvalues -- 5.28699 5.31295 5.31473 5.35106 5.35698 Alpha virt. eigenvalues -- 5.36459 5.41095 5.42116 5.45064 5.46780 Alpha virt. eigenvalues -- 5.47863 5.50583 5.54212 5.56167 5.58733 Alpha virt. eigenvalues -- 5.60380 5.63997 5.67233 5.68696 5.70569 Alpha virt. eigenvalues -- 5.72772 5.74459 5.75837 5.83648 5.87910 Alpha virt. eigenvalues -- 5.89312 5.90172 5.92857 5.93055 5.95267 Alpha virt. eigenvalues -- 5.96871 6.00299 6.02425 6.04591 6.17581 Alpha virt. eigenvalues -- 6.21068 6.21977 6.26701 6.29052 6.32098 Alpha virt. eigenvalues -- 6.38064 6.40070 6.41718 6.42624 6.46044 Alpha virt. eigenvalues -- 6.50963 6.51402 6.51602 6.55345 6.56251 Alpha virt. eigenvalues -- 6.59160 6.60735 6.64549 6.67696 6.68641 Alpha virt. eigenvalues -- 6.69331 6.72703 6.72982 6.75896 6.83102 Alpha virt. eigenvalues -- 6.87256 6.92141 6.93509 6.94956 6.97244 Alpha virt. eigenvalues -- 7.00162 7.01706 7.02578 7.03811 7.05530 Alpha virt. eigenvalues -- 7.06814 7.08916 7.10275 7.13510 7.16410 Alpha virt. eigenvalues -- 7.26317 7.31749 7.35440 7.37972 7.43650 Alpha virt. eigenvalues -- 7.45945 7.46755 7.56403 7.76658 7.78695 Alpha virt. eigenvalues -- 7.91333 7.94181 8.05979 8.33693 8.39185 Alpha virt. eigenvalues -- 8.57955 14.01682 14.61906 15.10096 15.37654 Alpha virt. eigenvalues -- 17.20022 17.28988 17.41826 17.92627 18.97216 Beta occ. eigenvalues -- -19.34706 -19.34591 -19.32211 -19.32118 -10.36968 Beta occ. eigenvalues -- -10.36808 -10.30550 -10.30220 -10.28455 -1.26029 Beta occ. eigenvalues -- -1.23451 -1.01706 -0.95936 -0.89642 -0.86196 Beta occ. eigenvalues -- -0.79396 -0.73460 -0.68033 -0.64433 -0.60197 Beta occ. eigenvalues -- -0.59694 -0.58736 -0.55265 -0.52782 -0.52233 Beta occ. eigenvalues -- -0.50399 -0.49722 -0.48401 -0.47791 -0.46815 Beta occ. eigenvalues -- -0.45188 -0.43450 -0.43352 -0.38007 -0.37505 Beta occ. eigenvalues -- -0.33540 Beta virt. eigenvalues -- -0.10639 0.02515 0.03342 0.03620 0.04432 Beta virt. eigenvalues -- 0.05316 0.05546 0.05819 0.06238 0.06806 Beta virt. eigenvalues -- 0.07936 0.08159 0.09762 0.10344 0.10648 Beta virt. eigenvalues -- 0.10961 0.11349 0.11816 0.12174 0.12853 Beta virt. eigenvalues -- 0.13334 0.13440 0.13579 0.14536 0.14623 Beta virt. eigenvalues -- 0.15159 0.15461 0.15780 0.16164 0.16854 Beta virt. eigenvalues -- 0.17399 0.18053 0.18666 0.19744 0.20132 Beta virt. eigenvalues -- 0.20645 0.21113 0.21393 0.21856 0.22284 Beta virt. eigenvalues -- 0.22924 0.23393 0.23683 0.23950 0.24460 Beta virt. eigenvalues -- 0.25438 0.25931 0.26894 0.26991 0.27945 Beta virt. eigenvalues -- 0.28077 0.28350 0.29021 0.29583 0.29758 Beta virt. eigenvalues -- 0.30330 0.31047 0.31298 0.31872 0.32430 Beta virt. eigenvalues -- 0.33075 0.33691 0.34231 0.34479 0.34843 Beta virt. eigenvalues -- 0.35278 0.35901 0.36655 0.36917 0.37458 Beta virt. eigenvalues -- 0.38003 0.38180 0.38806 0.39095 0.39536 Beta virt. eigenvalues -- 0.40074 0.40962 0.41360 0.41673 0.42208 Beta virt. eigenvalues -- 0.42409 0.42929 0.43368 0.43852 0.44113 Beta virt. eigenvalues -- 0.45116 0.45301 0.45412 0.46028 0.46329 Beta virt. eigenvalues -- 0.47591 0.47928 0.48216 0.48519 0.49795 Beta virt. eigenvalues -- 0.50225 0.51194 0.51862 0.52137 0.52372 Beta virt. eigenvalues -- 0.52967 0.53294 0.53610 0.53771 0.54786 Beta virt. eigenvalues -- 0.55163 0.55478 0.56344 0.56721 0.57065 Beta virt. eigenvalues -- 0.57981 0.58836 0.59408 0.59749 0.61192 Beta virt. eigenvalues -- 0.61409 0.61989 0.62218 0.62442 0.63894 Beta virt. eigenvalues -- 0.64825 0.65251 0.65909 0.67366 0.67462 Beta virt. eigenvalues -- 0.69107 0.70361 0.71198 0.72096 0.72362 Beta virt. eigenvalues -- 0.73238 0.74055 0.74944 0.75455 0.75855 Beta virt. eigenvalues -- 0.76380 0.77219 0.78381 0.78791 0.79895 Beta virt. eigenvalues -- 0.80391 0.80898 0.81107 0.81319 0.82565 Beta virt. eigenvalues -- 0.83215 0.83816 0.84363 0.85113 0.85695 Beta virt. eigenvalues -- 0.86074 0.86780 0.87051 0.87864 0.88836 Beta virt. eigenvalues -- 0.89311 0.90090 0.90214 0.90392 0.91652 Beta virt. eigenvalues -- 0.92457 0.92749 0.93351 0.93772 0.94645 Beta virt. eigenvalues -- 0.95516 0.96026 0.96707 0.98274 0.99078 Beta virt. eigenvalues -- 0.99511 1.00396 1.00706 1.01443 1.01584 Beta virt. eigenvalues -- 1.02544 1.03171 1.03265 1.04189 1.04799 Beta virt. eigenvalues -- 1.05785 1.06011 1.07081 1.07180 1.07591 Beta virt. eigenvalues -- 1.09163 1.09840 1.09920 1.10444 1.10899 Beta virt. eigenvalues -- 1.11916 1.12351 1.12992 1.13949 1.14304 Beta virt. eigenvalues -- 1.15293 1.16908 1.17507 1.17707 1.18444 Beta virt. eigenvalues -- 1.18670 1.19258 1.20523 1.21179 1.21875 Beta virt. eigenvalues -- 1.23504 1.24351 1.24575 1.25083 1.26204 Beta virt. eigenvalues -- 1.26575 1.27092 1.28085 1.28475 1.29214 Beta virt. eigenvalues -- 1.30536 1.31824 1.32731 1.32876 1.33778 Beta virt. eigenvalues -- 1.34650 1.34920 1.35857 1.36717 1.37068 Beta virt. eigenvalues -- 1.38889 1.38990 1.40176 1.41378 1.41577 Beta virt. eigenvalues -- 1.43632 1.44455 1.44465 1.46177 1.46428 Beta virt. eigenvalues -- 1.46859 1.48844 1.49518 1.50126 1.50765 Beta virt. eigenvalues -- 1.51060 1.51544 1.52194 1.53287 1.54023 Beta virt. eigenvalues -- 1.55380 1.56022 1.56712 1.56867 1.57258 Beta virt. eigenvalues -- 1.58157 1.59021 1.59126 1.60459 1.61075 Beta virt. eigenvalues -- 1.61540 1.61840 1.62764 1.63311 1.63689 Beta virt. eigenvalues -- 1.65586 1.66613 1.67409 1.68252 1.68729 Beta virt. eigenvalues -- 1.69688 1.69923 1.71020 1.71708 1.72223 Beta virt. eigenvalues -- 1.73793 1.74331 1.74902 1.75491 1.76603 Beta virt. eigenvalues -- 1.77343 1.77761 1.78909 1.79910 1.80131 Beta virt. eigenvalues -- 1.80774 1.81551 1.82188 1.83134 1.83634 Beta virt. eigenvalues -- 1.85478 1.86183 1.86560 1.87082 1.88217 Beta virt. eigenvalues -- 1.88980 1.89793 1.90923 1.92041 1.92263 Beta virt. eigenvalues -- 1.94812 1.95366 1.96856 1.97757 1.98302 Beta virt. eigenvalues -- 1.99375 2.01436 2.02214 2.03336 2.04440 Beta virt. eigenvalues -- 2.05718 2.06262 2.07262 2.09856 2.11245 Beta virt. eigenvalues -- 2.11719 2.12047 2.12723 2.14129 2.14768 Beta virt. eigenvalues -- 2.15702 2.17012 2.17455 2.18776 2.19729 Beta virt. eigenvalues -- 2.20694 2.22328 2.22505 2.24086 2.24965 Beta virt. eigenvalues -- 2.26944 2.27479 2.27721 2.28907 2.31098 Beta virt. eigenvalues -- 2.32189 2.33224 2.35328 2.35843 2.37575 Beta virt. eigenvalues -- 2.38671 2.39413 2.40817 2.42701 2.44030 Beta virt. eigenvalues -- 2.45564 2.46307 2.47499 2.50168 2.50922 Beta virt. eigenvalues -- 2.53714 2.55079 2.57467 2.59167 2.61338 Beta virt. eigenvalues -- 2.62364 2.64062 2.64752 2.66671 2.68126 Beta virt. eigenvalues -- 2.69353 2.71907 2.73517 2.75145 2.75637 Beta virt. eigenvalues -- 2.76711 2.78840 2.80194 2.82436 2.83762 Beta virt. eigenvalues -- 2.85088 2.86403 2.91189 2.91777 2.93045 Beta virt. eigenvalues -- 2.94791 2.98926 3.00818 3.01310 3.02492 Beta virt. eigenvalues -- 3.03744 3.05308 3.08466 3.11736 3.13232 Beta virt. eigenvalues -- 3.14153 3.16790 3.17850 3.19374 3.21411 Beta virt. eigenvalues -- 3.22058 3.23369 3.24168 3.25503 3.27160 Beta virt. eigenvalues -- 3.28371 3.29455 3.30820 3.32965 3.33993 Beta virt. eigenvalues -- 3.36084 3.36716 3.37777 3.38885 3.40577 Beta virt. eigenvalues -- 3.40769 3.43527 3.44416 3.46340 3.47736 Beta virt. eigenvalues -- 3.48622 3.49945 3.50855 3.52057 3.52661 Beta virt. eigenvalues -- 3.53503 3.55656 3.56200 3.58220 3.58498 Beta virt. eigenvalues -- 3.61195 3.61965 3.63134 3.64145 3.64877 Beta virt. eigenvalues -- 3.66668 3.68176 3.69650 3.70394 3.72223 Beta virt. eigenvalues -- 3.72959 3.74242 3.75126 3.75527 3.77658 Beta virt. eigenvalues -- 3.78217 3.79113 3.80412 3.82808 3.84179 Beta virt. eigenvalues -- 3.85531 3.87169 3.88709 3.90933 3.91760 Beta virt. eigenvalues -- 3.92356 3.94685 3.95962 3.98552 3.99029 Beta virt. eigenvalues -- 4.00746 4.01382 4.01570 4.03206 4.04565 Beta virt. eigenvalues -- 4.04790 4.05789 4.06986 4.09382 4.10298 Beta virt. eigenvalues -- 4.10807 4.12302 4.13079 4.13961 4.15053 Beta virt. eigenvalues -- 4.16953 4.17535 4.20541 4.21832 4.23049 Beta virt. eigenvalues -- 4.24545 4.26691 4.27351 4.30089 4.30557 Beta virt. eigenvalues -- 4.33510 4.34611 4.35189 4.36918 4.39134 Beta virt. eigenvalues -- 4.40703 4.41242 4.44069 4.44330 4.45548 Beta virt. eigenvalues -- 4.47852 4.49192 4.52194 4.53065 4.54340 Beta virt. eigenvalues -- 4.57346 4.58758 4.59663 4.60247 4.61204 Beta virt. eigenvalues -- 4.62564 4.63343 4.63980 4.65572 4.66408 Beta virt. eigenvalues -- 4.69706 4.71079 4.72721 4.75708 4.76761 Beta virt. eigenvalues -- 4.78026 4.81545 4.82734 4.85275 4.86627 Beta virt. eigenvalues -- 4.89001 4.89859 4.92574 4.93252 4.94924 Beta virt. eigenvalues -- 4.95904 4.98762 4.99013 5.00454 5.01419 Beta virt. eigenvalues -- 5.03186 5.04882 5.05667 5.07140 5.08845 Beta virt. eigenvalues -- 5.09806 5.10952 5.12465 5.14117 5.15340 Beta virt. eigenvalues -- 5.18091 5.19623 5.20968 5.21964 5.22291 Beta virt. eigenvalues -- 5.27457 5.28797 5.31349 5.31593 5.35128 Beta virt. eigenvalues -- 5.35754 5.36564 5.41127 5.42153 5.45160 Beta virt. eigenvalues -- 5.46860 5.47944 5.50602 5.54266 5.56236 Beta virt. eigenvalues -- 5.58791 5.60553 5.64103 5.67428 5.68920 Beta virt. eigenvalues -- 5.72038 5.73666 5.74705 5.76142 5.83856 Beta virt. eigenvalues -- 5.88059 5.89465 5.90274 5.93137 5.93184 Beta virt. eigenvalues -- 5.95351 5.96939 6.00686 6.02641 6.04806 Beta virt. eigenvalues -- 6.18616 6.21754 6.22861 6.27471 6.30186 Beta virt. eigenvalues -- 6.32839 6.38470 6.40789 6.42219 6.44278 Beta virt. eigenvalues -- 6.46720 6.51359 6.51764 6.52765 6.55882 Beta virt. eigenvalues -- 6.57325 6.59377 6.61994 6.65586 6.68421 Beta virt. eigenvalues -- 6.69054 6.70110 6.73519 6.74016 6.77108 Beta virt. eigenvalues -- 6.85147 6.88887 6.93104 6.95577 6.96210 Beta virt. eigenvalues -- 6.99028 7.01825 7.03739 7.04387 7.05426 Beta virt. eigenvalues -- 7.06490 7.07537 7.09977 7.11484 7.15125 Beta virt. eigenvalues -- 7.18475 7.28549 7.33305 7.37072 7.39346 Beta virt. eigenvalues -- 7.45304 7.48103 7.48280 7.58408 7.77527 Beta virt. eigenvalues -- 7.79454 7.92486 7.95696 8.08300 8.34386 Beta virt. eigenvalues -- 8.39735 8.60003 14.03053 14.63158 15.10682 Beta virt. eigenvalues -- 15.38273 17.20026 17.28997 17.41835 17.92633 Beta virt. eigenvalues -- 18.97226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.235329 0.317881 0.360051 0.547598 -0.320109 -0.221574 2 H 0.317881 0.427938 -0.012317 -0.023685 0.039337 -0.000480 3 H 0.360051 -0.012317 0.340462 -0.001121 0.014908 0.007547 4 H 0.547598 -0.023685 -0.001121 0.444589 -0.128342 -0.046928 5 C -0.320109 0.039337 0.014908 -0.128342 6.174746 0.522520 6 H -0.221574 -0.000480 0.007547 -0.046928 0.522520 0.682587 7 C 0.065398 -0.067599 -0.002652 0.027975 -0.354373 -0.123341 8 H 0.044389 -0.001356 -0.009073 0.008417 -0.216919 -0.105097 9 C -0.028121 0.010110 0.001448 0.003838 0.022233 0.005725 10 H 0.010630 0.001159 -0.000054 0.001470 -0.084176 -0.004124 11 H -0.017104 -0.016183 -0.000795 0.000214 0.003691 0.005232 12 C 0.005165 -0.001043 0.001138 -0.000622 -0.007108 0.001663 13 H 0.001161 0.000150 0.000286 -0.000089 0.002672 0.000386 14 H 0.000658 -0.000263 0.000228 0.000015 0.000104 -0.000098 15 H -0.000615 -0.000139 -0.000219 -0.000066 0.004115 -0.000032 16 O 0.065141 0.025694 -0.007795 0.022377 -0.108516 -0.131486 17 O -0.005806 -0.005895 0.002433 -0.001343 -0.090855 -0.000831 18 H 0.011244 -0.001155 0.000238 0.001017 -0.026875 -0.013208 19 O 0.002292 0.005870 0.001750 -0.002961 0.113391 0.030941 20 O 0.002408 -0.001547 0.000864 -0.000734 0.092018 0.011369 7 8 9 10 11 12 1 C 0.065398 0.044389 -0.028121 0.010630 -0.017104 0.005165 2 H -0.067599 -0.001356 0.010110 0.001159 -0.016183 -0.001043 3 H -0.002652 -0.009073 0.001448 -0.000054 -0.000795 0.001138 4 H 0.027975 0.008417 0.003838 0.001470 0.000214 -0.000622 5 C -0.354373 -0.216919 0.022233 -0.084176 0.003691 -0.007108 6 H -0.123341 -0.105097 0.005725 -0.004124 0.005232 0.001663 7 C 6.450950 0.044048 -0.155878 0.012754 -0.030968 0.035689 8 H 0.044048 0.826020 -0.044444 0.012086 0.024111 -0.030683 9 C -0.155878 -0.044444 5.845003 0.446272 0.299995 -0.029264 10 H 0.012754 0.012086 0.446272 0.473874 -0.033435 -0.039055 11 H -0.030968 0.024111 0.299995 -0.033435 0.494792 -0.067035 12 C 0.035689 -0.030683 -0.029264 -0.039055 -0.067035 5.979260 13 H 0.004587 -0.016324 0.026527 0.000157 -0.006267 0.390791 14 H -0.010674 0.001618 -0.034182 0.003126 -0.011962 0.440229 15 H -0.018077 0.000205 0.001169 -0.012123 0.007056 0.369583 16 O 0.068347 0.018256 -0.003307 0.008548 -0.002761 -0.001693 17 O 0.018230 -0.002744 0.009296 0.005198 0.001938 -0.001483 18 H -0.012306 0.013657 0.017614 -0.001857 -0.000456 0.000763 19 O -0.320647 0.023916 0.009202 -0.005273 -0.011026 0.001016 20 O -0.168839 -0.009777 -0.044045 0.002317 0.009519 0.011481 13 14 15 16 17 18 1 C 0.001161 0.000658 -0.000615 0.065141 -0.005806 0.011244 2 H 0.000150 -0.000263 -0.000139 0.025694 -0.005895 -0.001155 3 H 0.000286 0.000228 -0.000219 -0.007795 0.002433 0.000238 4 H -0.000089 0.000015 -0.000066 0.022377 -0.001343 0.001017 5 C 0.002672 0.000104 0.004115 -0.108516 -0.090855 -0.026875 6 H 0.000386 -0.000098 -0.000032 -0.131486 -0.000831 -0.013208 7 C 0.004587 -0.010674 -0.018077 0.068347 0.018230 -0.012306 8 H -0.016324 0.001618 0.000205 0.018256 -0.002744 0.013657 9 C 0.026527 -0.034182 0.001169 -0.003307 0.009296 0.017614 10 H 0.000157 0.003126 -0.012123 0.008548 0.005198 -0.001857 11 H -0.006267 -0.011962 0.007056 -0.002761 0.001938 -0.000456 12 C 0.390791 0.440229 0.369583 -0.001693 -0.001483 0.000763 13 H 0.356268 -0.003953 0.005881 -0.000308 0.000083 -0.000510 14 H -0.003953 0.365435 -0.003741 0.000091 0.000190 0.000129 15 H 0.005881 -0.003741 0.337665 0.000199 -0.001207 0.001034 16 O -0.000308 0.000091 0.000199 8.635352 -0.229688 0.011552 17 O 0.000083 0.000190 -0.001207 -0.229688 8.810992 0.078024 18 H -0.000510 0.000129 0.001034 0.011552 0.078024 0.511060 19 O -0.005798 0.003609 -0.002343 0.002654 0.030652 0.023276 20 O -0.000517 0.003154 0.005118 0.017502 -0.212476 0.057163 19 20 1 C 0.002292 0.002408 2 H 0.005870 -0.001547 3 H 0.001750 0.000864 4 H -0.002961 -0.000734 5 C 0.113391 0.092018 6 H 0.030941 0.011369 7 C -0.320647 -0.168839 8 H 0.023916 -0.009777 9 C 0.009202 -0.044045 10 H -0.005273 0.002317 11 H -0.011026 0.009519 12 C 0.001016 0.011481 13 H -0.005798 -0.000517 14 H 0.003609 0.003154 15 H -0.002343 0.005118 16 O 0.002654 0.017502 17 O 0.030652 -0.212476 18 H 0.023276 0.057163 19 O 8.787302 -0.263417 20 O -0.263417 8.894765 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007197 -0.001187 0.002042 -0.002008 0.012696 0.000672 2 H -0.001187 -0.001480 0.000265 0.000460 -0.001221 0.000587 3 H 0.002042 0.000265 -0.000133 0.000000 -0.001203 -0.000454 4 H -0.002008 0.000460 0.000000 0.002033 -0.002701 0.000590 5 C 0.012696 -0.001221 -0.001203 -0.002701 0.005212 -0.009691 6 H 0.000672 0.000587 -0.000454 0.000590 -0.009691 0.005499 7 C -0.004005 0.001202 0.000145 -0.000223 -0.011849 0.004793 8 H -0.000676 0.000214 0.000203 -0.000441 0.015802 0.000379 9 C -0.001264 -0.000128 -0.000075 -0.000013 0.003879 0.000391 10 H 0.000086 -0.000094 0.000143 -0.000096 0.006848 -0.000382 11 H -0.000363 0.000776 -0.000404 0.000217 -0.004087 0.000517 12 C -0.000155 0.000172 0.000005 -0.000013 -0.000693 0.000401 13 H 0.000036 0.000014 -0.000004 -0.000004 -0.000938 0.000007 14 H 0.000017 -0.000005 0.000020 0.000014 0.000583 0.000045 15 H -0.000043 -0.000019 0.000011 -0.000017 0.001201 -0.000019 16 O -0.002989 0.000373 -0.000173 0.002550 -0.006181 0.002326 17 O 0.003358 -0.000062 -0.000076 0.000679 -0.011194 -0.001370 18 H -0.002325 0.000033 -0.000057 -0.000289 0.006403 0.001745 19 O 0.000428 -0.000067 -0.000087 0.000329 -0.016231 0.002851 20 O 0.000994 -0.000116 0.000073 -0.000118 0.010906 -0.002990 7 8 9 10 11 12 1 C -0.004005 -0.000676 -0.001264 0.000086 -0.000363 -0.000155 2 H 0.001202 0.000214 -0.000128 -0.000094 0.000776 0.000172 3 H 0.000145 0.000203 -0.000075 0.000143 -0.000404 0.000005 4 H -0.000223 -0.000441 -0.000013 -0.000096 0.000217 -0.000013 5 C -0.011849 0.015802 0.003879 0.006848 -0.004087 -0.000693 6 H 0.004793 0.000379 0.000391 -0.000382 0.000517 0.000401 7 C -0.001570 -0.002008 0.000547 -0.008371 0.007138 0.000978 8 H -0.002008 -0.011991 0.000798 -0.000355 -0.000552 -0.001396 9 C 0.000547 0.000798 0.000388 0.005082 -0.005855 0.000021 10 H -0.008371 -0.000355 0.005082 0.005457 -0.008469 0.000359 11 H 0.007138 -0.000552 -0.005855 -0.008469 0.012887 -0.001476 12 C 0.000978 -0.001396 0.000021 0.000359 -0.001476 0.002228 13 H -0.000378 -0.000125 0.000887 -0.000122 0.000294 0.000580 14 H 0.000193 -0.000196 -0.000548 0.000484 -0.001275 -0.000111 15 H -0.000541 0.000029 0.000014 0.000313 -0.000318 -0.000555 16 O -0.010324 -0.001246 0.002932 0.001410 -0.000858 -0.000205 17 O 0.018918 -0.001118 -0.001455 -0.002197 0.001151 0.000917 18 H -0.000081 -0.001301 -0.005067 0.000038 0.000093 0.000013 19 O 0.004607 0.002538 -0.002805 0.002564 -0.001893 -0.002108 20 O 0.004543 0.002733 0.002196 -0.002076 0.000510 0.001731 13 14 15 16 17 18 1 C 0.000036 0.000017 -0.000043 -0.002989 0.003358 -0.002325 2 H 0.000014 -0.000005 -0.000019 0.000373 -0.000062 0.000033 3 H -0.000004 0.000020 0.000011 -0.000173 -0.000076 -0.000057 4 H -0.000004 0.000014 -0.000017 0.002550 0.000679 -0.000289 5 C -0.000938 0.000583 0.001201 -0.006181 -0.011194 0.006403 6 H 0.000007 0.000045 -0.000019 0.002326 -0.001370 0.001745 7 C -0.000378 0.000193 -0.000541 -0.010324 0.018918 -0.000081 8 H -0.000125 -0.000196 0.000029 -0.001246 -0.001118 -0.001301 9 C 0.000887 -0.000548 0.000014 0.002932 -0.001455 -0.005067 10 H -0.000122 0.000484 0.000313 0.001410 -0.002197 0.000038 11 H 0.000294 -0.001275 -0.000318 -0.000858 0.001151 0.000093 12 C 0.000580 -0.000111 -0.000555 -0.000205 0.000917 0.000013 13 H 0.000916 -0.000334 -0.000494 -0.000013 0.000109 0.000048 14 H -0.000334 0.000754 0.000374 0.000027 0.000032 0.000019 15 H -0.000494 0.000374 -0.000149 0.000068 -0.000581 -0.000084 16 O -0.000013 0.000027 0.000068 0.199914 -0.055808 -0.006603 17 O 0.000109 0.000032 -0.000581 -0.055808 0.489347 0.030735 18 H 0.000048 0.000019 -0.000084 -0.006603 0.030735 -0.138450 19 O -0.001033 0.000660 0.001786 0.001977 0.015000 -0.008614 20 O 0.000575 -0.001057 -0.002052 0.008077 -0.079018 0.038089 19 20 1 C 0.000428 0.000994 2 H -0.000067 -0.000116 3 H -0.000087 0.000073 4 H 0.000329 -0.000118 5 C -0.016231 0.010906 6 H 0.002851 -0.002990 7 C 0.004607 0.004543 8 H 0.002538 0.002733 9 C -0.002805 0.002196 10 H 0.002564 -0.002076 11 H -0.001893 0.000510 12 C -0.002108 0.001731 13 H -0.001033 0.000575 14 H 0.000660 -0.001057 15 H 0.001786 -0.002052 16 O 0.001977 0.008077 17 O 0.015000 -0.079018 18 H -0.008614 0.038089 19 O 0.198094 -0.058674 20 O -0.058674 0.474001 Mulliken charges and spin densities: 1 2 1 C -1.076016 -0.001883 2 H 0.303523 -0.000283 3 H 0.302671 0.000244 4 H 0.148381 0.000947 5 C 0.347539 -0.002458 6 H 0.379230 0.005898 7 C 0.537377 0.003716 8 H 0.419694 0.001292 9 C -0.359196 -0.000074 10 H 0.202504 0.000622 11 H 0.351441 -0.001968 12 C -1.058791 0.000694 13 H 0.244819 0.000019 14 H 0.246287 -0.000305 15 H 0.306537 -0.001077 16 O -0.390157 0.135256 17 O -0.404707 0.407367 18 H 0.329597 -0.085654 19 O -0.424407 0.139321 20 O -0.406326 0.398326 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.321440 -0.000975 5 C 0.726769 0.003440 7 C 0.957071 0.005008 9 C 0.194750 -0.001421 12 C -0.261149 -0.000669 16 O -0.390157 0.135256 17 O -0.404707 0.407367 19 O -0.424407 0.139321 20 O -0.076730 0.312672 APT charges: 1 1 C -2.413093 2 H 0.538119 3 H 0.671678 4 H 0.743315 5 C 0.071339 6 H 0.752150 7 C -0.221306 8 H 0.675144 9 C -0.450555 10 H 0.319328 11 H 0.577474 12 C -2.370610 13 H 0.699040 14 H 0.893090 15 H 0.461860 16 O -0.206827 17 O -0.530583 18 H 0.537019 19 O -0.279294 20 O -0.467288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.459981 5 C 0.823490 7 C 0.453838 9 C 0.446247 12 C -0.316619 16 O -0.206827 17 O -0.530583 19 O -0.279294 20 O 0.069731 Electronic spatial extent (au): = 1274.3588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7571 Y= 3.7871 Z= 0.8439 Tot= 3.9531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4210 YY= -55.4166 ZZ= -55.1001 XY= 1.0929 XZ= 3.1107 YZ= 1.6988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7751 YY= 0.2293 ZZ= 0.5458 XY= 1.0929 XZ= 3.1107 YZ= 1.6988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1969 YYY= -6.5208 ZZZ= 0.4876 XYY= 6.3521 XXY= 3.4508 XXZ= 3.4983 XZZ= 1.0068 YZZ= -0.9416 YYZ= -1.1754 XYZ= -1.2886 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.3919 YYYY= -568.4496 ZZZZ= -178.8586 XXXY= 14.2497 XXXZ= 4.8561 YYYX= -4.3951 YYYZ= 3.4410 ZZZX= -4.3876 ZZZY= 3.5119 XXYY= -242.1510 XXZZ= -175.5745 YYZZ= -123.4885 XXYZ= -1.7956 YYXZ= -1.2888 ZZXY= -3.7824 N-N= 5.168015363824D+02 E-N=-2.199960505822D+03 KE= 4.946405108539D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.454 5.461 100.863 -11.838 1.237 89.464 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00175 -1.96542 -0.70131 -0.65559 2 H(1) -0.00003 -0.14726 -0.05255 -0.04912 3 H(1) 0.00002 0.11072 0.03951 0.03693 4 H(1) 0.00031 1.39681 0.49842 0.46593 5 C(13) 0.00366 4.11254 1.46746 1.37180 6 H(1) 0.00152 6.81496 2.43175 2.27323 7 C(13) 0.00399 4.48424 1.60009 1.49578 8 H(1) -0.00036 -1.61372 -0.57582 -0.53828 9 C(13) 0.00207 2.32991 0.83137 0.77717 10 H(1) -0.00008 -0.35535 -0.12680 -0.11853 11 H(1) -0.00004 -0.19326 -0.06896 -0.06446 12 C(13) -0.00039 -0.43683 -0.15587 -0.14571 13 H(1) 0.00006 0.28832 0.10288 0.09617 14 H(1) -0.00002 -0.07489 -0.02672 -0.02498 15 H(1) 0.00000 -0.00124 -0.00044 -0.00041 16 O(17) 0.02222 -13.46859 -4.80593 -4.49264 17 O(17) -0.01739 10.53998 3.76093 3.51576 18 H(1) -0.03037 -135.74326 -48.43657 -45.27908 19 O(17) 0.02111 -12.79802 -4.56665 -4.26896 20 O(17) -0.02020 12.24771 4.37029 4.08540 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000860 0.003682 -0.002822 2 Atom -0.002002 0.004700 -0.002698 3 Atom -0.001471 0.002706 -0.001234 4 Atom -0.001732 0.004146 -0.002414 5 Atom -0.002472 0.005656 -0.003183 6 Atom -0.003280 -0.000334 0.003615 7 Atom -0.000704 0.005416 -0.004712 8 Atom -0.003262 0.006585 -0.003323 9 Atom -0.000395 0.002778 -0.002382 10 Atom -0.000330 0.000866 -0.000536 11 Atom -0.000653 0.002826 -0.002173 12 Atom 0.002208 -0.000065 -0.002143 13 Atom 0.001469 0.000305 -0.001774 14 Atom 0.001244 -0.000217 -0.001028 15 Atom 0.006028 -0.002595 -0.003433 16 Atom 0.591355 -0.316484 -0.274870 17 Atom 1.618121 -0.807608 -0.810513 18 Atom 0.175939 -0.082640 -0.093299 19 Atom 0.735933 -0.353407 -0.382526 20 Atom 1.696138 -0.884679 -0.811459 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000054 -0.000564 0.002110 2 Atom -0.000566 -0.000089 -0.000812 3 Atom 0.000058 -0.000089 0.001475 4 Atom 0.002153 0.000398 0.001504 5 Atom 0.003581 -0.003115 0.005575 6 Atom 0.002190 0.000436 0.007690 7 Atom -0.004343 -0.005821 -0.000238 8 Atom -0.001508 -0.001252 0.005053 9 Atom -0.006005 0.004258 -0.006006 10 Atom -0.002890 0.002885 -0.005469 11 Atom -0.002230 0.000394 -0.001337 12 Atom -0.003709 0.001010 -0.000745 13 Atom -0.002644 -0.000316 0.000209 14 Atom -0.001747 0.000984 -0.000725 15 Atom -0.003702 0.001669 -0.000216 16 Atom 0.288968 0.285286 0.120180 17 Atom 0.495131 0.489452 0.088864 18 Atom 0.063407 -0.061827 -0.011372 19 Atom -0.083681 0.194442 -0.042638 20 Atom 0.130334 0.416485 0.023556 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -0.476 -0.170 -0.159 0.1921 -0.2736 0.9425 1 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 0.9805 0.0938 -0.1726 Bcc 0.0043 0.579 0.207 0.193 -0.0411 0.9573 0.2863 Baa -0.0028 -1.502 -0.536 -0.501 0.1902 0.1197 0.9744 2 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 0.9784 0.0585 -0.1982 Bcc 0.0048 2.578 0.920 0.860 -0.0807 0.9911 -0.1060 Baa -0.0018 -0.940 -0.335 -0.314 0.3333 -0.2996 0.8940 3 H(1) Bbb -0.0014 -0.766 -0.273 -0.255 0.9428 0.1001 -0.3179 Bcc 0.0032 1.706 0.609 0.569 0.0057 0.9488 0.3158 Baa -0.0028 -1.470 -0.525 -0.490 0.1919 -0.2658 0.9447 4 H(1) Bbb -0.0024 -1.287 -0.459 -0.429 0.9337 -0.2471 -0.2592 Bcc 0.0052 2.758 0.984 0.920 0.3023 0.9318 0.2007 Baa -0.0089 -1.198 -0.427 -0.399 0.5713 -0.4118 0.7099 5 C(13) Bbb 0.0002 0.029 0.011 0.010 0.7995 0.0836 -0.5949 Bcc 0.0087 1.168 0.417 0.390 0.1857 0.9074 0.3769 Baa -0.0069 -3.690 -1.317 -1.231 -0.3887 0.7517 -0.5328 6 H(1) Bbb -0.0029 -1.538 -0.549 -0.513 0.9123 0.2329 -0.3369 Bcc 0.0098 5.228 1.866 1.744 0.1292 0.6170 0.7763 Baa -0.0094 -1.261 -0.450 -0.421 0.6104 0.1913 0.7686 7 C(13) Bbb 0.0011 0.154 0.055 0.051 -0.5786 -0.5549 0.5977 Bcc 0.0083 1.107 0.395 0.369 -0.5409 0.8096 0.2280 Baa -0.0056 -2.988 -1.066 -0.997 0.2628 -0.3416 0.9024 8 H(1) Bbb -0.0034 -1.811 -0.646 -0.604 0.9529 0.2388 -0.1871 Bcc 0.0090 4.799 1.712 1.601 -0.1515 0.9090 0.3883 Baa -0.0064 -0.855 -0.305 -0.285 -0.1347 0.4804 0.8667 9 C(13) Bbb -0.0050 -0.667 -0.238 -0.223 0.8365 0.5239 -0.1603 Bcc 0.0113 1.522 0.543 0.508 -0.5311 0.7034 -0.4724 Baa -0.0054 -2.864 -1.022 -0.955 -0.0724 0.6386 0.7661 10 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 0.8896 0.3888 -0.2399 Bcc 0.0077 4.129 1.473 1.377 -0.4510 0.6642 -0.5962 Baa -0.0025 -1.352 -0.482 -0.451 0.1598 0.3009 0.9402 11 H(1) Bbb -0.0017 -0.895 -0.319 -0.298 0.8927 0.3626 -0.2677 Bcc 0.0042 2.247 0.802 0.749 -0.4214 0.8820 -0.2107 Baa -0.0028 -0.377 -0.134 -0.126 0.5951 0.8037 -0.0037 12 C(13) Bbb -0.0024 -0.316 -0.113 -0.106 -0.1339 0.1037 0.9856 Bcc 0.0052 0.693 0.247 0.231 0.7924 -0.5860 0.1693 Baa -0.0018 -0.985 -0.352 -0.329 0.5347 0.5993 0.5958 13 H(1) Bbb -0.0018 -0.947 -0.338 -0.316 -0.3303 -0.5007 0.8001 Bcc 0.0036 1.932 0.689 0.644 0.7778 -0.6246 -0.0697 Baa -0.0015 -0.778 -0.277 -0.259 0.1181 0.6199 0.7758 14 H(1) Bbb -0.0013 -0.715 -0.255 -0.239 0.6008 0.5774 -0.5528 Bcc 0.0028 1.493 0.533 0.498 0.7906 -0.5314 0.3042 Baa -0.0042 -2.252 -0.804 -0.751 0.3608 0.7471 -0.5582 15 H(1) Bbb -0.0034 -1.825 -0.651 -0.609 0.0798 0.5716 0.8166 Bcc 0.0076 4.078 1.455 1.360 0.9292 -0.3391 0.1466 Baa -0.4216 30.506 10.885 10.176 -0.1036 0.8587 -0.5019 16 O(17) Bbb -0.3448 24.953 8.904 8.323 -0.3822 0.4315 0.8172 Bcc 0.7664 -55.459 -19.789 -18.499 0.9183 0.2765 0.2835 Baa -0.9118 65.977 23.542 22.007 -0.2652 0.6645 0.6987 17 O(17) Bbb -0.8979 64.973 23.184 21.673 -0.0079 0.7231 -0.6907 Bcc 1.8097 -130.950 -46.726 -43.680 0.9642 0.1887 0.1865 Baa -0.1074 -57.287 -20.441 -19.109 0.2548 -0.2203 0.9416 18 H(1) Bbb -0.0966 -51.515 -18.382 -17.184 -0.1608 0.9505 0.2659 Bcc 0.2039 108.802 38.823 36.292 0.9535 0.2192 -0.2067 Baa -0.4272 30.908 11.029 10.310 -0.1250 0.3865 0.9138 19 O(17) Bbb -0.3487 25.234 9.004 8.417 0.1372 0.9189 -0.3699 Bcc 0.7759 -56.143 -20.033 -18.727 0.9826 -0.0792 0.1679 Baa -0.8917 64.526 23.025 21.524 -0.0187 0.9814 -0.1910 20 O(17) Bbb -0.8784 63.558 22.679 21.201 -0.1661 0.1853 0.9685 Bcc 1.7701 -128.084 -45.703 -42.724 0.9859 0.0498 0.1595 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 -0.000550096 -0.000809644 0.000664027 2 1 0.000762717 -0.001784852 0.003053568 3 1 0.001122635 -0.002771832 -0.002751786 4 1 -0.003973815 -0.000869408 0.000039387 5 6 0.002270545 -0.003019798 -0.005556575 6 1 -0.002103636 0.001216835 -0.002338685 7 6 -0.001547413 -0.006374980 0.000971856 8 1 0.001070738 -0.000973970 -0.002988526 9 6 0.000766260 0.000129756 0.000806875 10 1 -0.000678623 0.001402518 0.003247958 11 1 -0.000304567 -0.003640022 0.000876317 12 6 0.000888763 0.000433131 -0.000010481 13 1 0.001874139 -0.001857567 -0.003158601 14 1 0.002618475 -0.001266320 0.003155915 15 1 0.001082024 0.003568196 -0.000436934 16 8 -0.001913107 -0.011764250 0.010657501 17 8 -0.009813789 0.015635783 -0.002829776 18 1 -0.000771510 0.001878095 0.000538136 19 8 0.004597391 -0.001803967 -0.015577713 20 8 0.004602870 0.012672298 0.011637538 ------------------------------------------------------------------- Cartesian Forces: Max 0.015635783 RMS 0.004883592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018457311 RMS 0.003699937 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21481 0.00160 0.00168 0.00204 0.00279 Eigenvalues --- 0.00673 0.01677 0.02213 0.03424 0.03529 Eigenvalues --- 0.03726 0.03842 0.04385 0.04441 0.04508 Eigenvalues --- 0.04553 0.05261 0.05826 0.06473 0.07105 Eigenvalues --- 0.07222 0.07980 0.10634 0.11919 0.12099 Eigenvalues --- 0.12204 0.12505 0.14027 0.14528 0.15409 Eigenvalues --- 0.16003 0.18348 0.19884 0.20058 0.20741 Eigenvalues --- 0.23073 0.23730 0.24080 0.25346 0.26056 Eigenvalues --- 0.28397 0.30183 0.30564 0.32519 0.32552 Eigenvalues --- 0.32813 0.32997 0.33142 0.33199 0.33412 Eigenvalues --- 0.33628 0.33852 0.33942 0.36419 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.64260 -0.63611 -0.27191 0.27111 0.08215 R10 D31 D21 A35 A32 1 -0.07187 -0.05005 0.04573 -0.04562 0.04284 RFO step: Lambda0=4.435788960D-07 Lambda=-4.26952864D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02701742 RMS(Int)= 0.00015068 Iteration 2 RMS(Cart)= 0.00017855 RMS(Int)= 0.00002547 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06769 -0.00352 0.00000 -0.01022 -0.01022 2.05748 R2 2.07109 -0.00401 0.00000 -0.01193 -0.01193 2.05916 R3 2.06746 -0.00405 0.00000 -0.01165 -0.01165 2.05581 R4 2.87929 -0.00675 0.00000 -0.01963 -0.01963 2.85966 R5 2.07203 -0.00331 0.00000 -0.00796 -0.00796 2.06408 R6 2.90162 -0.00780 0.00000 -0.01751 -0.01755 2.88407 R7 2.76746 -0.01069 0.00000 -0.03589 -0.03591 2.73155 R8 2.07534 -0.00325 0.00000 -0.00951 -0.00951 2.06583 R9 2.89137 -0.00744 0.00000 -0.01887 -0.01887 2.87251 R10 2.78077 -0.01100 0.00000 -0.03817 -0.03820 2.74258 R11 2.06811 -0.00355 0.00000 -0.01015 -0.01015 2.05796 R12 2.07354 -0.00374 0.00000 -0.01173 -0.01173 2.06180 R13 2.89763 -0.00649 0.00000 -0.02044 -0.02044 2.87719 R14 2.07422 -0.00408 0.00000 -0.01177 -0.01177 2.06245 R15 2.07052 -0.00428 0.00000 -0.01255 -0.01255 2.05798 R16 2.06716 -0.00372 0.00000 -0.01055 -0.01055 2.05661 R17 2.61643 -0.01846 0.00000 -0.05151 -0.05150 2.56494 R18 2.25965 -0.00701 0.00000 -0.03277 -0.03273 2.22692 R19 2.24595 -0.00747 0.00000 -0.02855 -0.02851 2.21744 R20 2.61704 -0.01784 0.00000 -0.05073 -0.05072 2.56632 A1 1.89312 0.00063 0.00000 0.00111 0.00109 1.89421 A2 1.88948 0.00067 0.00000 0.00223 0.00223 1.89172 A3 1.94687 -0.00102 0.00000 -0.00715 -0.00716 1.93970 A4 1.89175 0.00056 0.00000 0.00371 0.00371 1.89546 A5 1.92532 -0.00059 0.00000 -0.00249 -0.00250 1.92282 A6 1.91605 -0.00017 0.00000 0.00295 0.00295 1.91900 A7 1.93381 0.00068 0.00000 0.00187 0.00179 1.93559 A8 1.99402 -0.00166 0.00000 -0.01050 -0.01047 1.98355 A9 1.84033 0.00069 0.00000 0.00760 0.00759 1.84792 A10 1.89089 0.00034 0.00000 -0.00258 -0.00259 1.88830 A11 1.84886 0.00020 0.00000 0.00790 0.00789 1.85674 A12 1.95073 -0.00010 0.00000 -0.00270 -0.00273 1.94800 A13 1.86635 0.00046 0.00000 0.00179 0.00173 1.86808 A14 2.04006 -0.00205 0.00000 -0.01623 -0.01624 2.02382 A15 1.91263 0.00052 0.00000 0.00154 0.00147 1.91410 A16 1.91864 0.00062 0.00000 -0.00181 -0.00190 1.91674 A17 1.75295 -0.00004 0.00000 0.01403 0.01402 1.76698 A18 1.94954 0.00079 0.00000 0.00509 0.00509 1.95463 A19 1.91011 0.00010 0.00000 -0.00142 -0.00142 1.90869 A20 1.87253 0.00033 0.00000 0.00024 0.00025 1.87278 A21 1.97694 -0.00154 0.00000 -0.00529 -0.00529 1.97165 A22 1.86428 -0.00011 0.00000 0.00131 0.00130 1.86558 A23 1.92484 0.00071 0.00000 0.00325 0.00324 1.92808 A24 1.91109 0.00058 0.00000 0.00221 0.00221 1.91329 A25 1.94516 -0.00061 0.00000 -0.00398 -0.00399 1.94117 A26 1.92419 -0.00014 0.00000 0.00310 0.00310 1.92729 A27 1.94263 -0.00053 0.00000 -0.00218 -0.00218 1.94045 A28 1.88044 0.00048 0.00000 0.00262 0.00262 1.88306 A29 1.88429 0.00047 0.00000 0.00000 -0.00002 1.88428 A30 1.88480 0.00040 0.00000 0.00067 0.00068 1.88548 A31 1.92155 -0.00188 0.00000 0.00234 0.00233 1.92388 A32 1.79260 0.00031 0.00000 0.01144 0.01147 1.80408 A33 2.82164 0.00025 0.00000 -0.01412 -0.01409 2.80755 A34 1.93754 -0.00179 0.00000 -0.00062 -0.00064 1.93690 A35 1.80345 0.00057 0.00000 0.00512 0.00516 1.80861 D1 2.98309 0.00049 0.00000 0.00161 0.00161 2.98471 D2 -1.15855 0.00023 0.00000 -0.00812 -0.00811 -1.16665 D3 0.99033 -0.00044 0.00000 -0.01262 -0.01266 0.97767 D4 -1.19490 0.00021 0.00000 -0.00342 -0.00341 -1.19831 D5 0.94664 -0.00005 0.00000 -0.01316 -0.01313 0.93352 D6 3.09552 -0.00072 0.00000 -0.01766 -0.01768 3.07784 D7 0.88870 0.00042 0.00000 0.00146 0.00147 0.89017 D8 3.03024 0.00016 0.00000 -0.00827 -0.00825 3.02199 D9 -1.10407 -0.00051 0.00000 -0.01277 -0.01280 -1.11687 D10 -1.12866 0.00014 0.00000 0.00564 0.00563 -1.12303 D11 1.02916 -0.00010 0.00000 -0.00672 -0.00672 1.02243 D12 -3.01394 -0.00026 0.00000 -0.01198 -0.01197 -3.02591 D13 1.03605 0.00011 0.00000 -0.00130 -0.00129 1.03476 D14 -3.08932 -0.00013 0.00000 -0.01366 -0.01364 -3.10296 D15 -0.84923 -0.00029 0.00000 -0.01892 -0.01889 -0.86812 D16 3.06664 0.00051 0.00000 0.00521 0.00518 3.07182 D17 -1.05873 0.00026 0.00000 -0.00714 -0.00717 -1.06590 D18 1.18136 0.00011 0.00000 -0.01240 -0.01242 1.16894 D19 2.74639 0.00111 0.00000 0.02240 0.02244 2.76883 D20 0.69539 -0.00007 0.00000 0.01310 0.01308 0.70848 D21 -1.36056 -0.00055 0.00000 0.01288 0.01292 -1.34764 D22 0.99880 0.00004 0.00000 -0.01187 -0.01191 0.98689 D23 -1.01777 -0.00006 0.00000 -0.01281 -0.01285 -1.03061 D24 -3.12882 -0.00005 0.00000 -0.01246 -0.01250 -3.14132 D25 3.12964 -0.00035 0.00000 -0.02305 -0.02304 3.10660 D26 1.11307 -0.00045 0.00000 -0.02399 -0.02398 1.08910 D27 -0.99798 -0.00044 0.00000 -0.02365 -0.02363 -1.02161 D28 -1.22338 0.00038 0.00000 -0.00447 -0.00445 -1.22783 D29 3.04324 0.00028 0.00000 -0.00541 -0.00538 3.03785 D30 0.93219 0.00029 0.00000 -0.00506 -0.00504 0.92715 D31 -1.31344 0.00023 0.00000 -0.00072 -0.00068 -1.31412 D32 3.00926 -0.00045 0.00000 -0.00970 -0.00967 2.99959 D33 0.97579 -0.00146 0.00000 -0.01721 -0.01724 0.95855 D34 1.00105 -0.00003 0.00000 -0.00574 -0.00573 0.99532 D35 3.08840 0.00009 0.00000 -0.00298 -0.00298 3.08541 D36 -1.10361 0.00016 0.00000 -0.00150 -0.00151 -1.10511 D37 -3.13468 -0.00047 0.00000 -0.00896 -0.00896 3.13954 D38 -1.04733 -0.00035 0.00000 -0.00621 -0.00621 -1.05354 D39 1.04385 -0.00029 0.00000 -0.00473 -0.00474 1.03911 D40 -1.08809 0.00016 0.00000 -0.00413 -0.00412 -1.09221 D41 0.99926 0.00027 0.00000 -0.00138 -0.00138 0.99789 D42 3.09044 0.00034 0.00000 0.00010 0.00010 3.09055 D43 1.20886 0.00042 0.00000 0.00511 0.00510 1.21396 D44 -0.51421 -0.00165 0.00000 -0.01086 -0.01091 -0.52512 D45 -0.63357 -0.00178 0.00000 0.00182 0.00176 -0.63181 D46 1.22299 -0.00047 0.00000 0.00850 0.00847 1.23145 Item Value Threshold Converged? Maximum Force 0.018457 0.000450 NO RMS Force 0.003700 0.000300 NO Maximum Displacement 0.079742 0.001800 NO RMS Displacement 0.026996 0.001200 NO Predicted change in Energy=-2.176377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380735 2.082905 0.152433 2 1 0 0.996754 2.403232 -0.814713 3 1 0 0.940771 2.712386 0.925446 4 1 0 2.458888 2.227984 0.158751 5 6 0 1.053846 0.628872 0.414927 6 1 0 1.572089 0.267678 1.305993 7 6 0 -0.438091 0.358575 0.589014 8 1 0 -0.756999 0.890522 1.489237 9 6 0 -1.325885 0.748291 -0.581686 10 1 0 -0.979786 0.241810 -1.481501 11 1 0 -1.191725 1.818126 -0.748616 12 6 0 -2.798489 0.449873 -0.335686 13 1 0 -3.157845 0.950280 0.565207 14 1 0 -3.401592 0.795988 -1.173819 15 1 0 -2.968654 -0.618449 -0.216731 16 8 0 1.601553 -0.107454 -0.701870 17 8 0 1.785771 -1.408357 -0.361291 18 1 0 0.686874 -1.822407 -0.262777 19 8 0 -0.641064 -1.021638 0.989153 20 8 0 -0.468646 -1.863129 -0.062719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088771 0.000000 3 H 1.089662 1.768294 0.000000 4 H 1.087888 1.765270 1.768374 0.000000 5 C 1.513265 2.159544 2.148126 2.144045 0.000000 6 H 2.159252 3.064148 2.553425 2.438314 1.092262 7 C 2.544022 2.865285 2.748613 3.474522 1.526186 8 H 2.789037 3.266822 2.553326 3.728394 2.121735 9 C 3.105788 2.861431 3.356612 4.130647 2.582754 10 H 3.410488 3.003841 3.947870 4.296485 2.807474 11 H 2.738530 2.266309 2.854772 3.783949 2.794771 12 C 4.513421 4.295224 4.548789 5.571908 3.928861 13 H 4.695949 4.612586 4.475874 5.774550 4.226610 14 H 5.126963 4.696556 5.189953 6.178315 4.733177 15 H 5.133301 5.021215 5.261428 6.140144 4.258557 16 O 2.361412 2.584969 3.322092 2.632482 1.445475 17 O 3.552024 3.918718 4.398891 3.734502 2.299681 18 H 3.988145 4.272784 4.694750 4.441101 2.569576 19 O 3.798152 4.203108 4.055761 4.567199 2.434469 20 O 4.363220 4.573263 4.888585 5.035544 2.959087 6 7 8 9 10 6 H 0.000000 7 C 2.136153 0.000000 8 H 2.417885 1.093193 0.000000 9 C 3.491788 1.520065 2.152343 0.000000 10 H 3.779267 2.143385 3.048892 1.089025 0.000000 11 H 3.776768 2.118374 2.461183 1.091060 1.751231 12 C 4.672287 2.536707 2.773481 1.522541 2.159598 13 H 4.836010 2.783477 2.573220 2.170770 3.071626 14 H 5.582659 3.475809 3.754287 2.159040 2.503383 15 H 4.870550 2.829761 3.174702 2.167916 2.509040 16 O 2.042819 2.458397 3.370412 3.052318 2.719029 17 O 2.373729 2.995111 3.895507 3.792375 3.409724 18 H 2.759184 2.597648 3.537556 3.280456 2.919594 19 O 2.580847 1.451309 1.979869 2.463568 2.795561 20 O 3.252432 2.315525 3.174005 2.797088 2.589396 11 12 13 14 15 11 H 0.000000 12 C 2.150423 0.000000 13 H 2.518913 1.091399 0.000000 14 H 2.471655 1.089034 1.762791 0.000000 15 H 3.062234 1.088310 1.762989 1.761842 0.000000 16 O 3.393000 4.450290 5.037476 5.105918 4.624205 17 O 4.407459 4.946627 5.555259 5.694564 4.821763 18 H 4.125367 4.161290 4.811987 4.939792 3.848963 19 O 3.374512 2.928315 3.225272 3.950029 2.652243 20 O 3.813783 3.294338 3.942252 4.111887 2.796960 16 17 18 19 20 16 O 0.000000 17 O 1.357305 0.000000 18 H 1.992612 1.178437 0.000000 19 O 2.953747 2.804064 1.992982 0.000000 20 O 2.788662 2.319129 1.173418 1.358039 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391034 2.075133 0.155613 2 1 0 1.007912 2.398516 -0.810856 3 1 0 0.952747 2.704158 0.929949 4 1 0 2.469570 2.217324 0.162234 5 6 0 1.060269 0.621428 0.415051 6 1 0 1.577545 0.256981 1.305354 7 6 0 -0.432384 0.354744 0.588573 8 1 0 -0.749875 0.885645 1.489912 9 6 0 -1.319132 0.749286 -0.581304 10 1 0 -0.974381 0.243777 -1.482182 11 1 0 -1.182119 1.819108 -0.745984 12 6 0 -2.792527 0.454279 -0.335928 13 1 0 -3.150551 0.953746 0.566017 14 1 0 -3.394702 0.803761 -1.173330 15 1 0 -2.965539 -0.613834 -0.219218 16 8 0 1.606015 -0.114006 -0.703294 17 8 0 1.786763 -1.416108 -0.365451 18 1 0 0.686766 -1.827433 -0.267805 19 8 0 -0.639036 -1.025761 0.985809 20 8 0 -0.468859 -1.865495 -0.067830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0519127 1.4531837 1.0128119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 522.9797258369 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 522.9672881999 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000745 -0.000316 0.002335 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830940584 A.U. after 17 cycles NFock= 17 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000040506 0.000122212 0.000000968 2 1 0.000077191 -0.000013071 -0.000011301 3 1 -0.000066302 0.000020056 -0.000028800 4 1 0.000021645 0.000007392 0.000039976 5 6 0.000005140 0.000172327 0.000165477 6 1 0.000013129 0.000069361 0.000040839 7 6 -0.000109173 0.000327613 0.000269096 8 1 0.000070027 0.000150996 -0.000050731 9 6 -0.000006419 0.000088549 -0.000131995 10 1 0.000060946 0.000036260 0.000000452 11 1 -0.000123221 -0.000003276 0.000037304 12 6 -0.000070170 -0.000062848 -0.000032800 13 1 0.000008641 -0.000022017 0.000041076 14 1 -0.000020366 0.000025238 -0.000008106 15 1 -0.000008084 -0.000011930 -0.000014101 16 8 0.000062844 0.001067500 -0.000617058 17 8 0.000368761 -0.001282636 0.000342399 18 1 -0.000026639 -0.000139683 -0.000200749 19 8 -0.000217751 0.000376126 0.001033189 20 8 -0.000080706 -0.000928164 -0.000875135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282636 RMS 0.000335418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421378 RMS 0.000223355 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.21480 0.00100 0.00163 0.00187 0.00259 Eigenvalues --- 0.00669 0.01657 0.02213 0.03424 0.03529 Eigenvalues --- 0.03706 0.03842 0.04384 0.04438 0.04507 Eigenvalues --- 0.04553 0.05256 0.05826 0.06472 0.07105 Eigenvalues --- 0.07222 0.07980 0.10633 0.11920 0.12104 Eigenvalues --- 0.12213 0.12514 0.14027 0.14528 0.15413 Eigenvalues --- 0.16004 0.18355 0.19888 0.20054 0.20811 Eigenvalues --- 0.23073 0.23733 0.24083 0.25362 0.26108 Eigenvalues --- 0.28402 0.30182 0.30565 0.32519 0.32552 Eigenvalues --- 0.32811 0.32994 0.33143 0.33190 0.33411 Eigenvalues --- 0.33628 0.33849 0.33933 0.38454 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.64261 0.63600 0.27235 -0.27121 -0.08175 R10 D31 D21 A35 A32 1 0.07180 0.05003 -0.04593 0.04507 -0.04248 RFO step: Lambda0=2.004704486D-09 Lambda=-6.79807196D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03705444 RMS(Int)= 0.00083140 Iteration 2 RMS(Cart)= 0.00098827 RMS(Int)= 0.00002176 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 -0.00002 0.00000 0.00003 0.00003 2.05751 R2 2.05916 0.00002 0.00000 -0.00001 -0.00001 2.05916 R3 2.05581 0.00002 0.00000 -0.00018 -0.00018 2.05564 R4 2.85966 0.00015 0.00000 0.00082 0.00082 2.86048 R5 2.06408 0.00002 0.00000 -0.00011 -0.00011 2.06397 R6 2.88407 0.00030 0.00000 0.00139 0.00140 2.88547 R7 2.73155 0.00053 0.00000 0.00112 0.00112 2.73267 R8 2.06583 0.00001 0.00000 -0.00016 -0.00016 2.06567 R9 2.87251 0.00019 0.00000 0.00139 0.00139 2.87389 R10 2.74258 0.00057 0.00000 -0.00044 -0.00044 2.74214 R11 2.05796 0.00000 0.00000 0.00019 0.00019 2.05814 R12 2.06180 -0.00002 0.00000 0.00018 0.00018 2.06198 R13 2.87719 0.00010 0.00000 0.00016 0.00016 2.87735 R14 2.06245 0.00002 0.00000 -0.00002 -0.00002 2.06243 R15 2.05798 0.00003 0.00000 -0.00001 -0.00001 2.05797 R16 2.05661 0.00001 0.00000 -0.00044 -0.00044 2.05617 R17 2.56494 0.00142 0.00000 0.00459 0.00459 2.56952 R18 2.22692 0.00026 0.00000 0.00035 0.00034 2.22727 R19 2.21744 0.00023 0.00000 0.00027 0.00026 2.21770 R20 2.56632 0.00136 0.00000 0.00433 0.00433 2.57065 A1 1.89421 -0.00001 0.00000 -0.00064 -0.00064 1.89357 A2 1.89172 -0.00002 0.00000 0.00039 0.00039 1.89211 A3 1.93970 0.00002 0.00000 -0.00322 -0.00322 1.93648 A4 1.89546 0.00001 0.00000 0.00080 0.00080 1.89626 A5 1.92282 0.00001 0.00000 0.00089 0.00089 1.92371 A6 1.91900 -0.00001 0.00000 0.00182 0.00182 1.92082 A7 1.93559 -0.00004 0.00000 0.00111 0.00111 1.93671 A8 1.98355 0.00011 0.00000 -0.00268 -0.00266 1.98088 A9 1.84792 -0.00003 0.00000 -0.00295 -0.00295 1.84497 A10 1.88830 -0.00007 0.00000 0.00091 0.00090 1.88920 A11 1.85674 0.00004 0.00000 0.00168 0.00168 1.85843 A12 1.94800 -0.00001 0.00000 0.00220 0.00218 1.95017 A13 1.86808 -0.00004 0.00000 -0.00093 -0.00094 1.86714 A14 2.02382 0.00012 0.00000 -0.00367 -0.00365 2.02017 A15 1.91410 -0.00003 0.00000 0.00138 0.00134 1.91544 A16 1.91674 -0.00005 0.00000 -0.00134 -0.00136 1.91538 A17 1.76698 0.00008 0.00000 0.00199 0.00200 1.76897 A18 1.95463 -0.00008 0.00000 0.00312 0.00314 1.95778 A19 1.90869 0.00000 0.00000 0.00213 0.00212 1.91081 A20 1.87278 0.00004 0.00000 -0.00369 -0.00369 1.86908 A21 1.97165 -0.00002 0.00000 0.00182 0.00182 1.97347 A22 1.86558 0.00001 0.00000 0.00056 0.00056 1.86614 A23 1.92808 0.00001 0.00000 0.00032 0.00031 1.92839 A24 1.91329 -0.00003 0.00000 -0.00130 -0.00130 1.91199 A25 1.94117 -0.00001 0.00000 -0.00004 -0.00004 1.94113 A26 1.92729 0.00001 0.00000 -0.00062 -0.00062 1.92667 A27 1.94045 0.00000 0.00000 0.00030 0.00030 1.94075 A28 1.88306 0.00001 0.00000 0.00046 0.00046 1.88352 A29 1.88428 -0.00001 0.00000 -0.00084 -0.00084 1.88344 A30 1.88548 0.00000 0.00000 0.00077 0.00077 1.88624 A31 1.92388 0.00016 0.00000 0.00141 0.00137 1.92525 A32 1.80408 0.00004 0.00000 -0.00015 -0.00027 1.80380 A33 2.80755 -0.00010 0.00000 -0.00439 -0.00449 2.80306 A34 1.93690 0.00018 0.00000 -0.00060 -0.00062 1.93628 A35 1.80861 -0.00007 0.00000 -0.00189 -0.00194 1.80667 D1 2.98471 -0.00002 0.00000 -0.03063 -0.03063 2.95408 D2 -1.16665 -0.00008 0.00000 -0.03054 -0.03054 -1.19720 D3 0.97767 -0.00004 0.00000 -0.03153 -0.03153 0.94614 D4 -1.19831 -0.00002 0.00000 -0.03294 -0.03294 -1.23125 D5 0.93352 -0.00007 0.00000 -0.03285 -0.03285 0.90067 D6 3.07784 -0.00003 0.00000 -0.03384 -0.03384 3.04400 D7 0.89017 -0.00001 0.00000 -0.03025 -0.03025 0.85992 D8 3.02199 -0.00006 0.00000 -0.03016 -0.03016 2.99184 D9 -1.11687 -0.00002 0.00000 -0.03115 -0.03114 -1.14801 D10 -1.12303 0.00003 0.00000 -0.01145 -0.01145 -1.13449 D11 1.02243 0.00001 0.00000 -0.01642 -0.01642 1.00602 D12 -3.02591 -0.00002 0.00000 -0.01390 -0.01390 -3.03981 D13 1.03476 0.00000 0.00000 -0.01117 -0.01118 1.02358 D14 -3.10296 -0.00003 0.00000 -0.01614 -0.01614 -3.11910 D15 -0.86812 -0.00006 0.00000 -0.01363 -0.01362 -0.88174 D16 3.07182 0.00000 0.00000 -0.00732 -0.00733 3.06448 D17 -1.06590 -0.00002 0.00000 -0.01229 -0.01230 -1.07820 D18 1.16894 -0.00006 0.00000 -0.00978 -0.00978 1.15916 D19 2.76883 0.00001 0.00000 0.01562 0.01564 2.78447 D20 0.70848 0.00006 0.00000 0.01497 0.01499 0.72347 D21 -1.34764 0.00013 0.00000 0.01166 0.01170 -1.33594 D22 0.98689 -0.00005 0.00000 -0.05288 -0.05290 0.93399 D23 -1.03061 -0.00008 0.00000 -0.05264 -0.05265 -1.08326 D24 -3.14132 -0.00006 0.00000 -0.04962 -0.04963 3.09223 D25 3.10660 -0.00006 0.00000 -0.05782 -0.05782 3.04878 D26 1.08910 -0.00009 0.00000 -0.05758 -0.05758 1.03152 D27 -1.02161 -0.00007 0.00000 -0.05456 -0.05456 -1.07617 D28 -1.22783 -0.00004 0.00000 -0.05448 -0.05447 -1.28230 D29 3.03785 -0.00007 0.00000 -0.05424 -0.05422 2.98363 D30 0.92715 -0.00005 0.00000 -0.05122 -0.05121 0.87594 D31 -1.31412 -0.00002 0.00000 -0.00492 -0.00493 -1.31905 D32 2.99959 0.00000 0.00000 -0.00531 -0.00531 2.99428 D33 0.95855 0.00005 0.00000 -0.00620 -0.00620 0.95235 D34 0.99532 -0.00002 0.00000 -0.03227 -0.03227 0.96304 D35 3.08541 -0.00001 0.00000 -0.03213 -0.03213 3.05328 D36 -1.10511 0.00000 0.00000 -0.03138 -0.03138 -1.13650 D37 3.13954 -0.00003 0.00000 -0.02796 -0.02796 3.11158 D38 -1.05354 -0.00002 0.00000 -0.02782 -0.02782 -1.08136 D39 1.03911 -0.00001 0.00000 -0.02707 -0.02707 1.01204 D40 -1.09221 -0.00003 0.00000 -0.02788 -0.02788 -1.12009 D41 0.99789 -0.00002 0.00000 -0.02774 -0.02774 0.97014 D42 3.09055 -0.00002 0.00000 -0.02699 -0.02699 3.06355 D43 1.21396 0.00003 0.00000 0.00781 0.00781 1.22177 D44 -0.52512 0.00010 0.00000 -0.04583 -0.04582 -0.57094 D45 -0.63181 0.00018 0.00000 0.03807 0.03806 -0.59374 D46 1.23145 0.00011 0.00000 0.00580 0.00570 1.23715 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.170709 0.001800 NO RMS Displacement 0.037053 0.001200 NO Predicted change in Energy=-3.564271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388935 2.078528 0.133238 2 1 0 1.026840 2.375449 -0.849709 3 1 0 0.927771 2.723412 0.880773 4 1 0 2.466069 2.227701 0.162042 5 6 0 1.057880 0.628965 0.416891 6 1 0 1.578769 0.276670 1.309904 7 6 0 -0.435647 0.370468 0.601445 8 1 0 -0.743576 0.907314 1.502476 9 6 0 -1.324758 0.772340 -0.565094 10 1 0 -0.956503 0.308481 -1.479102 11 1 0 -1.219599 1.851011 -0.691698 12 6 0 -2.790965 0.425740 -0.344876 13 1 0 -3.164263 0.859944 0.584233 14 1 0 -3.398762 0.810570 -1.162478 15 1 0 -2.937208 -0.651240 -0.293441 16 8 0 1.597714 -0.120857 -0.695522 17 8 0 1.763142 -1.425358 -0.349428 18 1 0 0.658124 -1.825588 -0.260579 19 8 0 -0.648735 -1.007544 1.003070 20 8 0 -0.496722 -1.850918 -0.053394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088789 0.000000 3 H 1.089659 1.767898 0.000000 4 H 1.087795 1.765460 1.768803 0.000000 5 C 1.513701 2.157649 2.149145 2.145670 0.000000 6 H 2.160387 3.061606 2.567976 2.431339 1.092204 7 C 2.542791 2.874832 2.733729 3.473088 1.526926 8 H 2.791802 3.289767 2.545217 3.720484 2.121608 9 C 3.091589 2.860240 3.312265 4.125187 2.581049 10 H 3.351684 2.932940 3.866702 4.253322 2.784823 11 H 2.745312 2.312248 2.800883 3.801962 2.812344 12 C 4.520162 4.316463 4.539879 5.580361 3.928766 13 H 4.734972 4.681697 4.506128 5.809444 4.231767 14 H 5.119438 4.704532 5.152934 6.177285 4.731707 15 H 5.133147 5.018362 5.263565 6.139313 4.254906 16 O 2.359603 2.565387 3.320150 2.646729 1.446069 17 O 3.556714 3.903659 4.407214 3.755069 2.303232 18 H 3.991403 4.258137 4.697743 4.458298 2.577518 19 O 3.799019 4.205352 4.052204 4.569041 2.436042 20 O 4.362462 4.562623 4.881223 5.045757 2.964418 6 7 8 9 10 6 H 0.000000 7 C 2.137424 0.000000 8 H 2.414142 1.093106 0.000000 9 C 3.491672 1.520800 2.151937 0.000000 10 H 3.769240 2.145649 3.048565 1.089123 0.000000 11 H 3.783626 2.116319 2.435479 1.091154 1.751749 12 C 4.674943 2.538918 2.799361 1.522626 2.159970 13 H 4.833545 2.772225 2.589429 2.170808 3.071754 14 H 5.583327 3.476373 3.763157 2.158662 2.513359 15 H 4.881166 2.846492 3.235185 2.168034 2.500010 16 O 2.044534 2.461317 3.371938 3.058701 2.705985 17 O 2.384172 2.993964 3.892883 3.796249 3.417430 18 H 2.780916 2.600400 3.541451 3.282343 2.940420 19 O 2.589426 1.451078 1.981182 2.466603 2.826273 20 O 3.269996 2.316700 3.176399 2.798028 2.628126 11 12 13 14 15 11 H 0.000000 12 C 2.149621 0.000000 13 H 2.528227 1.091388 0.000000 14 H 2.460265 1.089029 1.763073 0.000000 15 H 3.061053 1.088080 1.762255 1.762142 0.000000 16 O 3.438827 4.436466 5.027542 5.103957 4.583503 17 O 4.443927 4.915941 5.511230 5.683808 4.763999 18 H 4.150793 4.119684 4.747255 4.921491 3.782405 19 O 3.371863 2.908678 3.160826 3.944335 2.654242 20 O 3.825475 3.245255 3.856309 4.090895 2.729986 16 17 18 19 20 16 O 0.000000 17 O 1.359732 0.000000 18 H 1.994521 1.178619 0.000000 19 O 2.952620 2.796599 1.993460 0.000000 20 O 2.791434 2.318560 1.173557 1.360332 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430665 2.051321 0.142924 2 1 0 1.073453 2.361018 -0.837865 3 1 0 0.979642 2.697999 0.895082 4 1 0 2.510018 2.183236 0.172840 5 6 0 1.076697 0.605161 0.416090 6 1 0 1.591820 0.238237 1.306553 7 6 0 -0.420757 0.368980 0.598723 8 1 0 -0.720294 0.904106 1.503597 9 6 0 -1.303233 0.793269 -0.564912 10 1 0 -0.942221 0.330259 -1.482235 11 1 0 -1.181018 1.871029 -0.683719 12 6 0 -2.774768 0.468309 -0.347252 13 1 0 -3.141293 0.901639 0.584956 14 1 0 -3.376286 0.868591 -1.162074 15 1 0 -2.938024 -0.606568 -0.303601 16 8 0 1.604775 -0.145048 -0.701692 17 8 0 1.749511 -1.454466 -0.365023 18 1 0 0.638291 -1.837810 -0.279103 19 8 0 -0.655660 -1.008356 0.990377 20 8 0 -0.516841 -1.846376 -0.072145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0530216 1.4577825 1.0156252 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 523.1009616899 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 523.0884868631 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000176 -0.000099 0.008528 Ang= -0.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830939936 A.U. after 17 cycles NFock= 17 Conv=0.66D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 -0.000026822 -0.000013840 0.000020313 2 1 -0.000092051 0.000038096 -0.000024322 3 1 0.000069291 0.000025023 0.000059814 4 1 0.000035942 -0.000003575 -0.000041966 5 6 -0.000081923 0.000042112 0.000149362 6 1 0.000018171 -0.000098217 -0.000024759 7 6 0.000216832 0.000060364 -0.000283750 8 1 -0.000068411 -0.000161494 0.000104689 9 6 -0.000053763 -0.000071851 0.000050202 10 1 -0.000047630 -0.000071972 -0.000039942 11 1 0.000112738 0.000039329 -0.000091935 12 6 -0.000028082 0.000081784 0.000055202 13 1 -0.000028887 0.000050311 0.000002765 14 1 -0.000015899 -0.000002765 -0.000032509 15 1 0.000018530 -0.000045880 0.000011322 16 8 -0.000004215 -0.000415454 0.000105582 17 8 0.000058530 0.000468084 -0.000211786 18 1 0.000013986 0.000031205 0.000223163 19 8 -0.000066799 -0.000223181 -0.000254527 20 8 -0.000029540 0.000271922 0.000223083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468084 RMS 0.000131913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464681 RMS 0.000079146 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.21480 0.00162 0.00168 0.00208 0.00299 Eigenvalues --- 0.00672 0.01669 0.02213 0.03424 0.03529 Eigenvalues --- 0.03717 0.03842 0.04385 0.04439 0.04507 Eigenvalues --- 0.04553 0.05258 0.05826 0.06472 0.07104 Eigenvalues --- 0.07221 0.07980 0.10633 0.11921 0.12103 Eigenvalues --- 0.12212 0.12513 0.14027 0.14528 0.15413 Eigenvalues --- 0.16004 0.18355 0.19888 0.20059 0.20813 Eigenvalues --- 0.23074 0.23736 0.24083 0.25361 0.26106 Eigenvalues --- 0.28402 0.30183 0.30572 0.32519 0.32553 Eigenvalues --- 0.32812 0.32996 0.33143 0.33194 0.33411 Eigenvalues --- 0.33630 0.33854 0.33938 0.38395 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.64279 0.63576 0.27224 -0.27161 -0.08132 R10 D31 D21 A35 A32 1 0.07196 0.05030 -0.04589 0.04419 -0.04286 RFO step: Lambda0=1.227204727D-10 Lambda=-3.90928164D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02079741 RMS(Int)= 0.00025871 Iteration 2 RMS(Cart)= 0.00031000 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 0.00006 0.00000 0.00003 0.00003 2.05755 R2 2.05916 0.00003 0.00000 0.00006 0.00006 2.05922 R3 2.05564 0.00003 0.00000 0.00016 0.00016 2.05580 R4 2.86048 0.00004 0.00000 -0.00018 -0.00018 2.86030 R5 2.06397 0.00002 0.00000 0.00007 0.00007 2.06404 R6 2.88547 -0.00008 0.00000 -0.00056 -0.00056 2.88491 R7 2.73267 -0.00005 0.00000 0.00017 0.00017 2.73284 R8 2.06567 0.00003 0.00000 0.00013 0.00013 2.06580 R9 2.87389 0.00005 0.00000 -0.00046 -0.00046 2.87343 R10 2.74214 -0.00006 0.00000 0.00123 0.00123 2.74337 R11 2.05814 0.00005 0.00000 -0.00004 -0.00004 2.05810 R12 2.06198 0.00006 0.00000 -0.00005 -0.00005 2.06193 R13 2.87735 0.00004 0.00000 0.00016 0.00016 2.87750 R14 2.06243 0.00003 0.00000 0.00008 0.00008 2.06250 R15 2.05797 0.00003 0.00000 0.00008 0.00008 2.05804 R16 2.05617 0.00004 0.00000 0.00030 0.00030 2.05648 R17 2.56952 -0.00046 0.00000 -0.00093 -0.00093 2.56859 R18 2.22727 0.00005 0.00000 0.00045 0.00045 2.22772 R19 2.21770 0.00004 0.00000 0.00043 0.00042 2.21812 R20 2.57065 -0.00042 0.00000 -0.00090 -0.00090 2.56975 A1 1.89357 -0.00001 0.00000 0.00034 0.00034 1.89390 A2 1.89211 0.00001 0.00000 -0.00021 -0.00021 1.89191 A3 1.93648 0.00000 0.00000 0.00180 0.00180 1.93828 A4 1.89626 -0.00002 0.00000 -0.00044 -0.00044 1.89582 A5 1.92371 0.00003 0.00000 -0.00042 -0.00042 1.92328 A6 1.92082 -0.00001 0.00000 -0.00108 -0.00108 1.91974 A7 1.93671 0.00002 0.00000 -0.00064 -0.00064 1.93606 A8 1.98088 -0.00007 0.00000 0.00153 0.00154 1.98242 A9 1.84497 0.00003 0.00000 0.00160 0.00160 1.84657 A10 1.88920 0.00007 0.00000 -0.00046 -0.00046 1.88874 A11 1.85843 -0.00005 0.00000 -0.00104 -0.00104 1.85739 A12 1.95017 0.00000 0.00000 -0.00114 -0.00115 1.94903 A13 1.86714 0.00000 0.00000 0.00038 0.00038 1.86752 A14 2.02017 -0.00003 0.00000 0.00241 0.00241 2.02258 A15 1.91544 0.00005 0.00000 -0.00064 -0.00065 1.91479 A16 1.91538 0.00006 0.00000 0.00095 0.00094 1.91632 A17 1.76897 -0.00007 0.00000 -0.00135 -0.00135 1.76762 A18 1.95778 0.00000 0.00000 -0.00210 -0.00209 1.95569 A19 1.91081 -0.00001 0.00000 -0.00135 -0.00135 1.90947 A20 1.86908 0.00000 0.00000 0.00231 0.00231 1.87140 A21 1.97347 0.00002 0.00000 -0.00107 -0.00107 1.97240 A22 1.86614 -0.00001 0.00000 -0.00033 -0.00033 1.86581 A23 1.92839 0.00000 0.00000 -0.00014 -0.00014 1.92825 A24 1.91199 0.00000 0.00000 0.00069 0.00069 1.91268 A25 1.94113 0.00001 0.00000 0.00001 0.00001 1.94114 A26 1.92667 0.00000 0.00000 0.00035 0.00035 1.92702 A27 1.94075 -0.00003 0.00000 -0.00029 -0.00029 1.94046 A28 1.88352 -0.00001 0.00000 -0.00023 -0.00023 1.88329 A29 1.88344 0.00002 0.00000 0.00051 0.00051 1.88395 A30 1.88624 0.00001 0.00000 -0.00035 -0.00035 1.88589 A31 1.92525 -0.00008 0.00000 -0.00089 -0.00091 1.92434 A32 1.80380 -0.00004 0.00000 0.00002 -0.00002 1.80379 A33 2.80306 0.00008 0.00000 0.00314 0.00310 2.80616 A34 1.93628 -0.00008 0.00000 0.00038 0.00037 1.93665 A35 1.80667 0.00002 0.00000 0.00103 0.00101 1.80768 D1 2.95408 0.00002 0.00000 0.01627 0.01627 2.97034 D2 -1.19720 0.00007 0.00000 0.01629 0.01629 -1.18090 D3 0.94614 0.00005 0.00000 0.01692 0.01692 0.96306 D4 -1.23125 0.00002 0.00000 0.01758 0.01758 -1.21367 D5 0.90067 0.00008 0.00000 0.01760 0.01760 0.91827 D6 3.04400 0.00006 0.00000 0.01823 0.01823 3.06224 D7 0.85992 0.00001 0.00000 0.01608 0.01608 0.87600 D8 2.99184 0.00006 0.00000 0.01610 0.01610 3.00794 D9 -1.14801 0.00004 0.00000 0.01673 0.01674 -1.13128 D10 -1.13449 -0.00002 0.00000 0.00672 0.00672 -1.12777 D11 1.00602 0.00003 0.00000 0.00985 0.00986 1.01587 D12 -3.03981 0.00005 0.00000 0.00838 0.00838 -3.03143 D13 1.02358 0.00001 0.00000 0.00660 0.00660 1.03018 D14 -3.11910 0.00006 0.00000 0.00974 0.00974 -3.10936 D15 -0.88174 0.00008 0.00000 0.00826 0.00826 -0.87347 D16 3.06448 -0.00001 0.00000 0.00439 0.00439 3.06887 D17 -1.07820 0.00004 0.00000 0.00753 0.00753 -1.07067 D18 1.15916 0.00005 0.00000 0.00605 0.00605 1.16522 D19 2.78447 -0.00004 0.00000 -0.00910 -0.00909 2.77539 D20 0.72347 -0.00005 0.00000 -0.00864 -0.00863 0.71484 D21 -1.33594 -0.00010 0.00000 -0.00683 -0.00681 -1.34276 D22 0.93399 0.00008 0.00000 0.02991 0.02990 0.96389 D23 -1.08326 0.00010 0.00000 0.02973 0.02973 -1.05354 D24 3.09223 0.00009 0.00000 0.02796 0.02795 3.12019 D25 3.04878 0.00009 0.00000 0.03286 0.03286 3.08163 D26 1.03152 0.00012 0.00000 0.03268 0.03268 1.06420 D27 -1.07617 0.00010 0.00000 0.03091 0.03091 -1.04526 D28 -1.28230 0.00004 0.00000 0.03062 0.03062 -1.25168 D29 2.98363 0.00006 0.00000 0.03044 0.03045 3.01408 D30 0.87594 0.00005 0.00000 0.02867 0.02867 0.90462 D31 -1.31905 0.00003 0.00000 0.00286 0.00285 -1.31620 D32 2.99428 0.00005 0.00000 0.00331 0.00331 2.99759 D33 0.95235 0.00003 0.00000 0.00387 0.00387 0.95622 D34 0.96304 0.00003 0.00000 0.01702 0.01702 0.98007 D35 3.05328 0.00002 0.00000 0.01697 0.01697 3.07025 D36 -1.13650 0.00002 0.00000 0.01657 0.01657 -1.11993 D37 3.11158 0.00003 0.00000 0.01438 0.01438 3.12597 D38 -1.08136 0.00002 0.00000 0.01433 0.01433 -1.06703 D39 1.01204 0.00002 0.00000 0.01393 0.01393 1.02597 D40 -1.12009 0.00001 0.00000 0.01432 0.01432 -1.10578 D41 0.97014 0.00001 0.00000 0.01427 0.01427 0.98441 D42 3.06355 0.00000 0.00000 0.01386 0.01386 3.07742 D43 1.22177 -0.00002 0.00000 -0.00465 -0.00465 1.21712 D44 -0.57094 0.00000 0.00000 0.02558 0.02559 -0.54535 D45 -0.59374 -0.00010 0.00000 -0.02073 -0.02073 -0.61447 D46 1.23715 -0.00012 0.00000 -0.00378 -0.00381 1.23334 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.095201 0.001800 NO RMS Displacement 0.020810 0.001200 NO Predicted change in Energy=-1.984236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384884 2.081430 0.144331 2 1 0 1.011404 2.391621 -0.830242 3 1 0 0.934912 2.717829 0.905875 4 1 0 2.462701 2.228067 0.161560 5 6 0 1.055777 0.629182 0.415758 6 1 0 1.575053 0.271565 1.307639 7 6 0 -0.437056 0.364233 0.594228 8 1 0 -0.751076 0.898484 1.494784 9 6 0 -1.325701 0.758773 -0.574846 10 1 0 -0.969837 0.270232 -1.480840 11 1 0 -1.204321 1.832696 -0.724891 12 6 0 -2.795756 0.439129 -0.339452 13 1 0 -3.160994 0.910323 0.574766 14 1 0 -3.401027 0.802979 -1.168508 15 1 0 -2.955532 -0.633645 -0.250593 16 8 0 1.600303 -0.113087 -0.699547 17 8 0 1.776406 -1.416441 -0.356353 18 1 0 0.674401 -1.824317 -0.261875 19 8 0 -0.644899 -1.015350 0.995567 20 8 0 -0.481138 -1.858617 -0.058609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088807 0.000000 3 H 1.089691 1.768153 0.000000 4 H 1.087882 1.765414 1.768618 0.000000 5 C 1.513608 2.158860 2.148783 2.144874 0.000000 6 H 2.159875 3.063148 2.560351 2.435018 1.092241 7 C 2.543745 2.870096 2.742048 3.474142 1.526630 8 H 2.790235 3.277429 2.549389 3.724733 2.121683 9 C 3.100631 2.862426 3.337784 4.129541 2.582543 10 H 3.386197 2.974707 3.913464 4.279358 2.798042 11 H 2.742517 2.287561 2.831815 3.793305 2.803136 12 C 4.517627 4.306689 4.545459 5.576978 3.929475 13 H 4.713998 4.645127 4.489227 5.790780 4.229123 14 H 5.124737 4.701888 5.173981 6.179260 4.733202 15 H 5.134862 5.022430 5.263587 6.141377 4.257858 16 O 2.361026 2.576324 3.321777 2.639362 1.446159 17 O 3.555148 3.912945 4.403807 3.744552 2.302181 18 H 3.990570 4.267405 4.697083 4.449621 2.573769 19 O 3.799299 4.205279 4.054685 4.568643 2.435767 20 O 4.364309 4.570298 4.886643 5.041393 2.962478 6 7 8 9 10 6 H 0.000000 7 C 2.136850 0.000000 8 H 2.416388 1.093176 0.000000 9 C 3.492205 1.520554 2.152459 0.000000 10 H 3.775193 2.144434 3.049080 1.089099 0.000000 11 H 3.780639 2.117819 2.450539 1.091127 1.751495 12 C 4.673860 2.537880 2.784986 1.522709 2.159924 13 H 4.834797 2.778207 2.579589 2.170916 3.071872 14 H 5.583465 3.476329 3.758255 2.159020 2.508396 15 H 4.875828 2.837641 3.202090 2.168021 2.504692 16 O 2.043867 2.460187 3.371550 3.055682 2.713480 17 O 2.378819 2.995633 3.895350 3.795045 3.413384 18 H 2.768984 2.599615 3.539983 3.281876 2.928571 19 O 2.584904 1.451731 1.980720 2.465198 2.809074 20 O 3.260711 2.317154 3.176083 2.798307 2.606448 11 12 13 14 15 11 H 0.000000 12 C 2.150176 0.000000 13 H 2.523579 1.091429 0.000000 14 H 2.466299 1.089069 1.762993 0.000000 15 H 3.061786 1.088241 1.762745 1.762078 0.000000 16 O 3.413595 4.445216 5.034004 5.106114 4.607404 17 O 4.424641 4.934379 5.537033 5.691329 4.797415 18 H 4.137357 4.143814 4.784190 4.932928 3.820240 19 O 3.374062 2.919584 3.196252 3.947883 2.652855 20 O 3.820042 3.273526 3.905102 4.103867 2.767678 16 17 18 19 20 16 O 0.000000 17 O 1.359238 0.000000 18 H 1.994282 1.178857 0.000000 19 O 2.954390 2.802014 1.994026 0.000000 20 O 2.791070 2.319628 1.173781 1.359855 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409449 2.064935 0.150315 2 1 0 1.038794 2.382477 -0.822969 3 1 0 0.964900 2.701966 0.914510 4 1 0 2.488492 2.202165 0.168268 5 6 0 1.067753 0.614450 0.415546 6 1 0 1.583799 0.248573 1.305951 7 6 0 -0.427340 0.361674 0.592750 8 1 0 -0.736844 0.894796 1.495535 9 6 0 -1.312385 0.768844 -0.574723 10 1 0 -0.960643 0.281091 -1.482749 11 1 0 -1.181698 1.842304 -0.720199 12 6 0 -2.785182 0.460937 -0.340827 13 1 0 -3.146449 0.931391 0.575348 14 1 0 -3.387173 0.833524 -1.168388 15 1 0 -2.954245 -0.610781 -0.256536 16 8 0 1.605982 -0.127764 -0.702847 17 8 0 1.770756 -1.434038 -0.365171 18 1 0 0.665251 -1.832760 -0.272528 19 8 0 -0.647165 -1.017749 0.988211 20 8 0 -0.490568 -1.857922 -0.069518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0513550 1.4544970 1.0135351 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 522.8986466917 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 522.8861924195 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000160 0.000086 -0.004676 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830958790 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000001898 -0.000004954 -0.000003201 2 1 -0.000002641 -0.000002142 -0.000003438 3 1 -0.000001983 0.000000124 0.000001899 4 1 0.000001622 -0.000000178 -0.000000013 5 6 0.000004312 -0.000008067 -0.000008726 6 1 -0.000001066 -0.000000982 0.000001505 7 6 -0.000012344 -0.000014144 -0.000007958 8 1 -0.000003593 0.000001536 -0.000000244 9 6 0.000008278 -0.000008980 0.000003927 10 1 -0.000003397 0.000002705 -0.000002553 11 1 0.000003970 0.000004903 0.000008046 12 6 0.000006933 -0.000005501 -0.000000146 13 1 -0.000001615 0.000001632 0.000002070 14 1 0.000000529 0.000000526 -0.000000378 15 1 -0.000003097 0.000001079 -0.000001511 16 8 0.000004571 -0.000049787 0.000020907 17 8 -0.000014293 0.000060017 -0.000009022 18 1 -0.000000384 0.000000518 0.000000914 19 8 0.000017472 -0.000020035 -0.000040431 20 8 -0.000005171 0.000041729 0.000038353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060017 RMS 0.000014983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062699 RMS 0.000009545 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21480 0.00162 0.00170 0.00209 0.00305 Eigenvalues --- 0.00673 0.01666 0.02214 0.03424 0.03529 Eigenvalues --- 0.03712 0.03842 0.04385 0.04439 0.04508 Eigenvalues --- 0.04553 0.05257 0.05827 0.06472 0.07104 Eigenvalues --- 0.07222 0.07980 0.10634 0.11921 0.12104 Eigenvalues --- 0.12213 0.12514 0.14027 0.14529 0.15414 Eigenvalues --- 0.16005 0.18355 0.19888 0.20058 0.20811 Eigenvalues --- 0.23074 0.23735 0.24084 0.25362 0.26112 Eigenvalues --- 0.28402 0.30183 0.30569 0.32519 0.32553 Eigenvalues --- 0.32812 0.32996 0.33143 0.33193 0.33411 Eigenvalues --- 0.33629 0.33852 0.33936 0.38496 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.64269 0.63590 0.27228 -0.27138 -0.08157 R10 D31 D21 A35 A32 1 0.07188 0.05015 -0.04591 0.04470 -0.04267 RFO step: Lambda0=1.247654757D-11 Lambda=-5.15136138D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053743 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00000 0.00001 0.00001 2.05756 R2 2.05922 0.00000 0.00000 0.00001 0.00001 2.05922 R3 2.05580 0.00000 0.00000 0.00000 0.00000 2.05580 R4 2.86030 -0.00001 0.00000 -0.00001 -0.00001 2.86029 R5 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R6 2.88491 0.00000 0.00000 0.00002 0.00002 2.88493 R7 2.73284 -0.00002 0.00000 -0.00002 -0.00002 2.73282 R8 2.06580 0.00000 0.00000 0.00001 0.00001 2.06581 R9 2.87343 -0.00002 0.00000 -0.00004 -0.00004 2.87339 R10 2.74337 -0.00002 0.00000 -0.00009 -0.00009 2.74328 R11 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R12 2.06193 0.00000 0.00000 0.00002 0.00002 2.06195 R13 2.87750 0.00000 0.00000 -0.00001 -0.00001 2.87750 R14 2.06250 0.00000 0.00000 0.00001 0.00001 2.06251 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R16 2.05648 0.00000 0.00000 0.00000 0.00000 2.05647 R17 2.56859 -0.00006 0.00000 -0.00018 -0.00018 2.56840 R18 2.22772 -0.00001 0.00000 -0.00006 -0.00006 2.22766 R19 2.21812 -0.00001 0.00000 0.00002 0.00002 2.21815 R20 2.56975 -0.00006 0.00000 -0.00016 -0.00016 2.56959 A1 1.89390 0.00000 0.00000 0.00001 0.00001 1.89391 A2 1.89191 0.00000 0.00000 0.00002 0.00002 1.89192 A3 1.93828 0.00000 0.00000 -0.00006 -0.00006 1.93822 A4 1.89582 0.00000 0.00000 0.00001 0.00001 1.89583 A5 1.92328 0.00000 0.00000 0.00001 0.00001 1.92329 A6 1.91974 0.00000 0.00000 0.00002 0.00002 1.91976 A7 1.93606 0.00000 0.00000 0.00005 0.00005 1.93612 A8 1.98242 0.00000 0.00000 -0.00003 -0.00003 1.98240 A9 1.84657 0.00000 0.00000 -0.00007 -0.00007 1.84651 A10 1.88874 0.00000 0.00000 0.00001 0.00001 1.88875 A11 1.85739 0.00000 0.00000 0.00001 0.00001 1.85739 A12 1.94903 0.00000 0.00000 0.00002 0.00002 1.94905 A13 1.86752 0.00000 0.00000 0.00002 0.00002 1.86753 A14 2.02258 0.00000 0.00000 -0.00006 -0.00006 2.02252 A15 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A16 1.91632 0.00000 0.00000 -0.00007 -0.00007 1.91625 A17 1.76762 0.00000 0.00000 0.00002 0.00002 1.76764 A18 1.95569 0.00001 0.00000 0.00010 0.00010 1.95579 A19 1.90947 0.00001 0.00000 0.00012 0.00012 1.90959 A20 1.87140 -0.00001 0.00000 -0.00016 -0.00016 1.87124 A21 1.97240 0.00000 0.00000 0.00004 0.00004 1.97243 A22 1.86581 0.00000 0.00000 0.00002 0.00002 1.86584 A23 1.92825 0.00000 0.00000 -0.00001 -0.00001 1.92824 A24 1.91268 0.00000 0.00000 -0.00002 -0.00002 1.91266 A25 1.94114 0.00000 0.00000 0.00001 0.00001 1.94115 A26 1.92702 0.00000 0.00000 -0.00003 -0.00003 1.92699 A27 1.94046 0.00000 0.00000 0.00004 0.00004 1.94049 A28 1.88329 0.00000 0.00000 -0.00001 -0.00001 1.88328 A29 1.88395 0.00000 0.00000 0.00000 0.00000 1.88394 A30 1.88589 0.00000 0.00000 -0.00001 -0.00001 1.88588 A31 1.92434 -0.00001 0.00000 0.00003 0.00003 1.92438 A32 1.80379 0.00000 0.00000 0.00003 0.00003 1.80382 A33 2.80616 0.00000 0.00000 -0.00021 -0.00021 2.80596 A34 1.93665 -0.00001 0.00000 -0.00003 -0.00003 1.93662 A35 1.80768 0.00000 0.00000 -0.00005 -0.00005 1.80763 D1 2.97034 0.00000 0.00000 -0.00004 -0.00004 2.97030 D2 -1.18090 0.00000 0.00000 0.00000 0.00000 -1.18091 D3 0.96306 0.00000 0.00000 -0.00004 -0.00004 0.96303 D4 -1.21367 0.00000 0.00000 -0.00007 -0.00007 -1.21374 D5 0.91827 0.00000 0.00000 -0.00003 -0.00003 0.91824 D6 3.06224 0.00000 0.00000 -0.00006 -0.00006 3.06217 D7 0.87600 0.00000 0.00000 -0.00003 -0.00003 0.87597 D8 3.00794 0.00000 0.00000 0.00000 0.00000 3.00794 D9 -1.13128 0.00000 0.00000 -0.00003 -0.00003 -1.13131 D10 -1.12777 0.00000 0.00000 -0.00034 -0.00034 -1.12811 D11 1.01587 -0.00001 0.00000 -0.00046 -0.00046 1.01541 D12 -3.03143 0.00000 0.00000 -0.00037 -0.00037 -3.03179 D13 1.03018 0.00000 0.00000 -0.00028 -0.00028 1.02991 D14 -3.10936 0.00000 0.00000 -0.00040 -0.00040 -3.10976 D15 -0.87347 0.00000 0.00000 -0.00031 -0.00031 -0.87378 D16 3.06887 0.00000 0.00000 -0.00025 -0.00025 3.06862 D17 -1.07067 0.00000 0.00000 -0.00037 -0.00037 -1.07104 D18 1.16522 0.00000 0.00000 -0.00028 -0.00028 1.16494 D19 2.77539 0.00000 0.00000 0.00022 0.00022 2.77560 D20 0.71484 0.00000 0.00000 0.00018 0.00018 0.71502 D21 -1.34276 0.00000 0.00000 0.00016 0.00016 -1.34260 D22 0.96389 0.00000 0.00000 -0.00072 -0.00072 0.96318 D23 -1.05354 0.00000 0.00000 -0.00072 -0.00072 -1.05426 D24 3.12019 0.00000 0.00000 -0.00061 -0.00061 3.11957 D25 3.08163 0.00000 0.00000 -0.00080 -0.00080 3.08084 D26 1.06420 0.00000 0.00000 -0.00080 -0.00080 1.06340 D27 -1.04526 0.00000 0.00000 -0.00069 -0.00069 -1.04595 D28 -1.25168 0.00000 0.00000 -0.00076 -0.00076 -1.25244 D29 3.01408 0.00000 0.00000 -0.00077 -0.00077 3.01331 D30 0.90462 0.00000 0.00000 -0.00066 -0.00066 0.90396 D31 -1.31620 0.00000 0.00000 -0.00006 -0.00006 -1.31626 D32 2.99759 0.00000 0.00000 -0.00009 -0.00009 2.99750 D33 0.95622 0.00000 0.00000 -0.00006 -0.00006 0.95617 D34 0.98007 0.00000 0.00000 -0.00040 -0.00040 0.97966 D35 3.07025 0.00000 0.00000 -0.00042 -0.00042 3.06983 D36 -1.11993 -0.00001 0.00000 -0.00043 -0.00043 -1.12036 D37 3.12597 0.00000 0.00000 -0.00022 -0.00022 3.12574 D38 -1.06703 0.00000 0.00000 -0.00024 -0.00024 -1.06728 D39 1.02597 0.00000 0.00000 -0.00025 -0.00025 1.02572 D40 -1.10578 0.00000 0.00000 -0.00021 -0.00021 -1.10599 D41 0.98441 0.00000 0.00000 -0.00024 -0.00024 0.98417 D42 3.07742 0.00000 0.00000 -0.00024 -0.00024 3.07717 D43 1.21712 0.00000 0.00000 0.00016 0.00016 1.21728 D44 -0.54535 -0.00001 0.00000 -0.00014 -0.00014 -0.54549 D45 -0.61447 -0.00001 0.00000 -0.00014 -0.00014 -0.61462 D46 1.23334 0.00000 0.00000 0.00031 0.00031 1.23365 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002305 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-2.575057D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384923 2.081316 0.143975 2 1 0 1.011416 2.391161 -0.830705 3 1 0 0.934936 2.717955 0.905314 4 1 0 2.462740 2.227967 0.161147 5 6 0 1.055807 0.629157 0.415831 6 1 0 1.575092 0.271735 1.307789 7 6 0 -0.437042 0.364308 0.594385 8 1 0 -0.750988 0.898549 1.494977 9 6 0 -1.325665 0.759126 -0.574586 10 1 0 -0.969541 0.271325 -1.480878 11 1 0 -1.204630 1.833206 -0.723859 12 6 0 -2.795644 0.438849 -0.339602 13 1 0 -3.161102 0.909103 0.575018 14 1 0 -3.400931 0.803312 -1.168379 15 1 0 -2.955163 -0.634044 -0.251757 16 8 0 1.600309 -0.113353 -0.699309 17 8 0 1.776194 -1.416598 -0.355974 18 1 0 0.674169 -1.824381 -0.261701 19 8 0 -0.644961 -1.015239 0.995639 20 8 0 -0.481414 -1.858366 -0.058572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088812 0.000000 3 H 1.089695 1.768165 0.000000 4 H 1.087884 1.765430 1.768632 0.000000 5 C 1.513601 2.158815 2.148786 2.144882 0.000000 6 H 2.159910 3.063144 2.560425 2.435067 1.092243 7 C 2.543726 2.870025 2.742017 3.474141 1.526639 8 H 2.790387 3.277614 2.549565 3.724850 2.121707 9 C 3.100291 2.862007 3.337280 4.129263 2.582486 10 H 3.385220 2.973318 3.912409 4.278463 2.797782 11 H 2.742349 2.287704 2.831030 3.793241 2.803249 12 C 4.517597 4.306554 4.545478 5.576943 3.929449 13 H 4.714469 4.645692 4.489829 5.791225 4.229188 14 H 5.124448 4.701499 5.173568 6.178990 4.733135 15 H 5.134795 5.022031 5.263799 6.141276 4.257844 16 O 2.360951 2.576170 3.321723 2.639309 1.446146 17 O 3.555059 3.912708 4.403759 3.744544 2.302119 18 H 3.990515 4.267118 4.697099 4.449642 2.573819 19 O 3.799265 4.205078 4.054747 4.568651 2.435740 20 O 4.364095 4.569815 4.886495 5.041273 2.962410 6 7 8 9 10 6 H 0.000000 7 C 2.136867 0.000000 8 H 2.416316 1.093179 0.000000 9 C 3.492174 1.520535 2.152390 0.000000 10 H 3.775158 2.144509 3.049080 1.089100 0.000000 11 H 3.780561 2.117692 2.450022 1.091137 1.751518 12 C 4.673880 2.537891 2.785250 1.522705 2.159914 13 H 4.834741 2.778070 2.579744 2.170924 3.071874 14 H 5.583438 3.476305 3.758288 2.158997 2.508451 15 H 4.876046 2.837885 3.202859 2.168041 2.504621 16 O 2.043861 2.460204 3.371562 3.055830 2.713476 17 O 2.378868 2.995534 3.895198 3.795141 3.413730 18 H 2.769235 2.599622 3.539963 3.282034 2.929191 19 O 2.585029 1.451684 1.980698 2.465226 2.809580 20 O 3.260903 2.317024 3.175966 2.798266 2.607069 11 12 13 14 15 11 H 0.000000 12 C 2.150165 0.000000 13 H 2.523654 1.091434 0.000000 14 H 2.466175 1.089071 1.762993 0.000000 15 H 3.061791 1.088238 1.762745 1.762071 0.000000 16 O 3.414290 4.445078 5.033920 5.106143 4.606923 17 O 4.425141 4.934030 5.536472 5.691276 4.796768 18 H 4.137804 4.143414 4.783444 4.932877 3.819562 19 O 3.373951 2.919362 3.195462 3.947844 2.652987 20 O 3.820124 3.272894 3.903978 4.103630 2.766897 16 17 18 19 20 16 O 0.000000 17 O 1.359140 0.000000 18 H 1.994205 1.178827 0.000000 19 O 2.954232 2.801774 1.993921 0.000000 20 O 2.790910 2.319568 1.173792 1.359769 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409643 2.064731 0.150078 2 1 0 1.038947 2.382059 -0.823267 3 1 0 0.965142 2.701944 0.914154 4 1 0 2.488695 2.201913 0.167955 5 6 0 1.067867 0.614323 0.415586 6 1 0 1.583930 0.248512 1.306011 7 6 0 -0.427251 0.361711 0.592892 8 1 0 -0.736623 0.894738 1.495782 9 6 0 -1.312284 0.769339 -0.574404 10 1 0 -0.960330 0.282406 -1.482790 11 1 0 -1.181885 1.842964 -0.718991 12 6 0 -2.785020 0.460856 -0.340909 13 1 0 -3.146460 0.930288 0.575728 14 1 0 -3.387027 0.834182 -1.168128 15 1 0 -2.953885 -0.610979 -0.257747 16 8 0 1.605993 -0.128038 -0.702743 17 8 0 1.770487 -1.434248 -0.365076 18 1 0 0.664944 -1.832824 -0.272649 19 8 0 -0.647216 -1.017707 0.988121 20 8 0 -0.490911 -1.857628 -0.069742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0515268 1.4545958 1.0135911 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 522.9125026651 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 522.9000480258 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000004 0.000051 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830958815 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000000012 -0.000000195 0.000000017 2 1 0.000000672 -0.000000137 0.000000279 3 1 0.000000052 -0.000000269 -0.000000124 4 1 -0.000000196 -0.000000233 0.000000077 5 6 0.000001102 -0.000000409 -0.000000830 6 1 -0.000000143 0.000000193 0.000000133 7 6 0.000000159 0.000001356 0.000000734 8 1 0.000000186 0.000000065 -0.000000170 9 6 -0.000000630 0.000000118 -0.000000192 10 1 0.000000127 0.000000059 0.000000124 11 1 -0.000000206 -0.000000501 0.000000063 12 6 0.000000199 0.000000164 -0.000000191 13 1 0.000000149 0.000000017 -0.000000229 14 1 0.000000195 0.000000020 0.000000205 15 1 0.000000118 0.000000206 -0.000000031 16 8 -0.000002150 0.000008136 -0.000001514 17 8 -0.000000015 -0.000008341 0.000002173 18 1 -0.000000526 0.000000059 -0.000001432 19 8 -0.000002119 0.000004080 0.000004655 20 8 0.000003016 -0.000004388 -0.000003746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008341 RMS 0.000002006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008015 RMS 0.000001103 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21480 0.00135 0.00164 0.00206 0.00275 Eigenvalues --- 0.00689 0.01665 0.02216 0.03429 0.03530 Eigenvalues --- 0.03708 0.03843 0.04384 0.04438 0.04508 Eigenvalues --- 0.04553 0.05255 0.05828 0.06472 0.07104 Eigenvalues --- 0.07222 0.07980 0.10633 0.11920 0.12103 Eigenvalues --- 0.12213 0.12514 0.14027 0.14528 0.15414 Eigenvalues --- 0.16004 0.18353 0.19888 0.20057 0.20807 Eigenvalues --- 0.23073 0.23738 0.24086 0.25362 0.26113 Eigenvalues --- 0.28402 0.30183 0.30566 0.32519 0.32553 Eigenvalues --- 0.32812 0.32997 0.33143 0.33194 0.33411 Eigenvalues --- 0.33628 0.33851 0.33936 0.38575 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.64270 -0.63590 -0.27228 0.27139 0.08156 R10 D31 D21 A35 A32 1 -0.07186 -0.05014 0.04587 -0.04467 0.04265 RFO step: Lambda0=1.063066302D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005629 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 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R2 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R3 2.05580 0.00000 0.00000 0.00000 0.00000 2.05580 R4 2.86029 0.00000 0.00000 0.00000 0.00000 2.86029 R5 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R6 2.88493 0.00000 0.00000 0.00000 0.00000 2.88493 R7 2.73282 0.00000 0.00000 -0.00001 -0.00001 2.73281 R8 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R9 2.87339 0.00000 0.00000 0.00000 0.00000 2.87340 R10 2.74328 0.00000 0.00000 0.00000 0.00000 2.74329 R11 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R12 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R13 2.87750 0.00000 0.00000 0.00000 0.00000 2.87749 R14 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R16 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R17 2.56840 0.00001 0.00000 0.00003 0.00003 2.56843 R18 2.22766 0.00000 0.00000 0.00000 0.00000 2.22766 R19 2.21815 0.00000 0.00000 -0.00002 -0.00002 2.21813 R20 2.56959 0.00001 0.00000 0.00002 0.00002 2.56961 A1 1.89391 0.00000 0.00000 0.00000 0.00000 1.89391 A2 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A3 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A4 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A5 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A6 1.91976 0.00000 0.00000 0.00000 0.00000 1.91976 A7 1.93612 0.00000 0.00000 0.00000 0.00000 1.93612 A8 1.98240 0.00000 0.00000 0.00000 0.00000 1.98239 A9 1.84651 0.00000 0.00000 0.00000 0.00000 1.84651 A10 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A11 1.85739 0.00000 0.00000 0.00001 0.00001 1.85740 A12 1.94905 0.00000 0.00000 -0.00001 -0.00001 1.94905 A13 1.86753 0.00000 0.00000 0.00001 0.00001 1.86754 A14 2.02252 0.00000 0.00000 -0.00001 -0.00001 2.02251 A15 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A16 1.91625 0.00000 0.00000 0.00001 0.00001 1.91625 A17 1.76764 0.00000 0.00000 0.00000 0.00000 1.76764 A18 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A19 1.90959 0.00000 0.00000 0.00000 0.00000 1.90959 A20 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A21 1.97243 0.00000 0.00000 0.00000 0.00000 1.97244 A22 1.86584 0.00000 0.00000 0.00000 0.00000 1.86584 A23 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A24 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A25 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A26 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A27 1.94049 0.00000 0.00000 0.00000 0.00000 1.94049 A28 1.88328 0.00000 0.00000 0.00000 0.00000 1.88328 A29 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A30 1.88588 0.00000 0.00000 0.00000 0.00000 1.88588 A31 1.92438 0.00000 0.00000 0.00000 0.00000 1.92437 A32 1.80382 0.00000 0.00000 -0.00001 -0.00001 1.80381 A33 2.80596 0.00000 0.00000 0.00002 0.00002 2.80597 A34 1.93662 0.00000 0.00000 0.00000 0.00000 1.93662 A35 1.80763 0.00000 0.00000 0.00002 0.00002 1.80765 D1 2.97030 0.00000 0.00000 -0.00003 -0.00003 2.97027 D2 -1.18091 0.00000 0.00000 -0.00003 -0.00003 -1.18094 D3 0.96303 0.00000 0.00000 -0.00004 -0.00004 0.96299 D4 -1.21374 0.00000 0.00000 -0.00003 -0.00003 -1.21376 D5 0.91824 0.00000 0.00000 -0.00003 -0.00003 0.91821 D6 3.06217 0.00000 0.00000 -0.00004 -0.00004 3.06213 D7 0.87597 0.00000 0.00000 -0.00003 -0.00003 0.87594 D8 3.00794 0.00000 0.00000 -0.00003 -0.00003 3.00791 D9 -1.13131 0.00000 0.00000 -0.00004 -0.00004 -1.13135 D10 -1.12811 0.00000 0.00000 0.00003 0.00003 -1.12808 D11 1.01541 0.00000 0.00000 0.00003 0.00003 1.01545 D12 -3.03179 0.00000 0.00000 0.00003 0.00003 -3.03177 D13 1.02991 0.00000 0.00000 0.00002 0.00002 1.02993 D14 -3.10976 0.00000 0.00000 0.00003 0.00003 -3.10973 D15 -0.87378 0.00000 0.00000 0.00002 0.00002 -0.87376 D16 3.06862 0.00000 0.00000 0.00003 0.00003 3.06866 D17 -1.07104 0.00000 0.00000 0.00004 0.00004 -1.07100 D18 1.16494 0.00000 0.00000 0.00003 0.00003 1.16497 D19 2.77560 0.00000 0.00000 -0.00001 -0.00001 2.77560 D20 0.71502 0.00000 0.00000 -0.00001 -0.00001 0.71501 D21 -1.34260 0.00000 0.00000 -0.00001 -0.00001 -1.34261 D22 0.96318 0.00000 0.00000 -0.00009 -0.00009 0.96308 D23 -1.05426 0.00000 0.00000 -0.00009 -0.00009 -1.05435 D24 3.11957 0.00000 0.00000 -0.00009 -0.00009 3.11948 D25 3.08084 0.00000 0.00000 -0.00009 -0.00009 3.08075 D26 1.06340 0.00000 0.00000 -0.00009 -0.00009 1.06331 D27 -1.04595 0.00000 0.00000 -0.00009 -0.00009 -1.04604 D28 -1.25244 0.00000 0.00000 -0.00009 -0.00009 -1.25253 D29 3.01331 0.00000 0.00000 -0.00008 -0.00008 3.01323 D30 0.90396 0.00000 0.00000 -0.00009 -0.00009 0.90387 D31 -1.31626 0.00000 0.00000 0.00000 0.00000 -1.31626 D32 2.99750 0.00000 0.00000 0.00000 0.00000 2.99750 D33 0.95617 0.00000 0.00000 -0.00001 -0.00001 0.95616 D34 0.97966 0.00000 0.00000 -0.00005 -0.00005 0.97962 D35 3.06983 0.00000 0.00000 -0.00005 -0.00005 3.06978 D36 -1.12036 0.00000 0.00000 -0.00005 -0.00005 -1.12040 D37 3.12574 0.00000 0.00000 -0.00005 -0.00005 3.12570 D38 -1.06728 0.00000 0.00000 -0.00004 -0.00004 -1.06732 D39 1.02572 0.00000 0.00000 -0.00004 -0.00004 1.02568 D40 -1.10599 0.00000 0.00000 -0.00005 -0.00005 -1.10604 D41 0.98417 0.00000 0.00000 -0.00005 -0.00005 0.98413 D42 3.07717 0.00000 0.00000 -0.00005 -0.00005 3.07713 D43 1.21728 0.00000 0.00000 0.00000 0.00000 1.21729 D44 -0.54549 0.00000 0.00000 -0.00012 -0.00012 -0.54561 D45 -0.61462 0.00000 0.00000 0.00015 0.00015 -0.61447 D46 1.23365 0.00000 0.00000 -0.00005 -0.00005 1.23361 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.738752D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5136 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4461 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0932 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5205 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4517 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0914 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3591 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1788 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1738 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3598 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5131 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3991 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0518 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6231 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1966 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9941 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9314 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.5829 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.797 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.2174 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.4207 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.6724 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0018 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.8818 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.7093 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7928 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.2783 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.0583 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4115 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.2143 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.012 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9046 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4798 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5873 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2196 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.4085 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.1821 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9041 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9421 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0529 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.2586 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.3513 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.7695 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.9602 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.5695 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 170.1858 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -67.6611 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.1773 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -69.542 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 52.6112 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.4495 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 50.1893 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 172.3425 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.8192 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -64.6358 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 58.1788 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -173.709 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 59.0093 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -178.1761 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -50.0639 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 175.8192 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -61.3662 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 66.746 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 159.0304 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 40.9677 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -76.9254 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 55.1859 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -60.4047 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 178.7383 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 176.519 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 60.9284 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -59.9286 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -71.7594 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 172.65 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 51.7931 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -75.416 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 171.7442 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 54.7843 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 56.1306 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 175.8882 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -64.1918 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.0919 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -61.1505 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 58.7695 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -63.3686 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 56.389 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 176.309 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 69.7452 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -31.2544 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -35.2151 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) 70.6831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384923 2.081316 0.143975 2 1 0 1.011416 2.391161 -0.830705 3 1 0 0.934936 2.717955 0.905314 4 1 0 2.462740 2.227967 0.161147 5 6 0 1.055807 0.629157 0.415831 6 1 0 1.575092 0.271735 1.307789 7 6 0 -0.437042 0.364308 0.594385 8 1 0 -0.750988 0.898549 1.494977 9 6 0 -1.325665 0.759126 -0.574586 10 1 0 -0.969541 0.271325 -1.480878 11 1 0 -1.204630 1.833206 -0.723859 12 6 0 -2.795644 0.438849 -0.339602 13 1 0 -3.161102 0.909103 0.575018 14 1 0 -3.400931 0.803312 -1.168379 15 1 0 -2.955163 -0.634044 -0.251757 16 8 0 1.600309 -0.113353 -0.699309 17 8 0 1.776194 -1.416598 -0.355974 18 1 0 0.674169 -1.824381 -0.261701 19 8 0 -0.644961 -1.015239 0.995639 20 8 0 -0.481414 -1.858366 -0.058572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088812 0.000000 3 H 1.089695 1.768165 0.000000 4 H 1.087884 1.765430 1.768632 0.000000 5 C 1.513601 2.158815 2.148786 2.144882 0.000000 6 H 2.159910 3.063144 2.560425 2.435067 1.092243 7 C 2.543726 2.870025 2.742017 3.474141 1.526639 8 H 2.790387 3.277614 2.549565 3.724850 2.121707 9 C 3.100291 2.862007 3.337280 4.129263 2.582486 10 H 3.385220 2.973318 3.912409 4.278463 2.797782 11 H 2.742349 2.287704 2.831030 3.793241 2.803249 12 C 4.517597 4.306554 4.545478 5.576943 3.929449 13 H 4.714469 4.645692 4.489829 5.791225 4.229188 14 H 5.124448 4.701499 5.173568 6.178990 4.733135 15 H 5.134795 5.022031 5.263799 6.141276 4.257844 16 O 2.360951 2.576170 3.321723 2.639309 1.446146 17 O 3.555059 3.912708 4.403759 3.744544 2.302119 18 H 3.990515 4.267118 4.697099 4.449642 2.573819 19 O 3.799265 4.205078 4.054747 4.568651 2.435740 20 O 4.364095 4.569815 4.886495 5.041273 2.962410 6 7 8 9 10 6 H 0.000000 7 C 2.136867 0.000000 8 H 2.416316 1.093179 0.000000 9 C 3.492174 1.520535 2.152390 0.000000 10 H 3.775158 2.144509 3.049080 1.089100 0.000000 11 H 3.780561 2.117692 2.450022 1.091137 1.751518 12 C 4.673880 2.537891 2.785250 1.522705 2.159914 13 H 4.834741 2.778070 2.579744 2.170924 3.071874 14 H 5.583438 3.476305 3.758288 2.158997 2.508451 15 H 4.876046 2.837885 3.202859 2.168041 2.504621 16 O 2.043861 2.460204 3.371562 3.055830 2.713476 17 O 2.378868 2.995534 3.895198 3.795141 3.413730 18 H 2.769235 2.599622 3.539963 3.282034 2.929191 19 O 2.585029 1.451684 1.980698 2.465226 2.809580 20 O 3.260903 2.317024 3.175966 2.798266 2.607069 11 12 13 14 15 11 H 0.000000 12 C 2.150165 0.000000 13 H 2.523654 1.091434 0.000000 14 H 2.466175 1.089071 1.762993 0.000000 15 H 3.061791 1.088238 1.762745 1.762071 0.000000 16 O 3.414290 4.445078 5.033920 5.106143 4.606923 17 O 4.425141 4.934030 5.536472 5.691276 4.796768 18 H 4.137804 4.143414 4.783444 4.932877 3.819562 19 O 3.373951 2.919362 3.195462 3.947844 2.652987 20 O 3.820124 3.272894 3.903978 4.103630 2.766897 16 17 18 19 20 16 O 0.000000 17 O 1.359140 0.000000 18 H 1.994205 1.178827 0.000000 19 O 2.954232 2.801774 1.993921 0.000000 20 O 2.790910 2.319568 1.173792 1.359769 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409643 2.064731 0.150078 2 1 0 1.038947 2.382059 -0.823267 3 1 0 0.965142 2.701944 0.914154 4 1 0 2.488695 2.201913 0.167955 5 6 0 1.067867 0.614323 0.415586 6 1 0 1.583930 0.248512 1.306011 7 6 0 -0.427251 0.361711 0.592892 8 1 0 -0.736623 0.894738 1.495782 9 6 0 -1.312284 0.769339 -0.574404 10 1 0 -0.960330 0.282406 -1.482790 11 1 0 -1.181885 1.842964 -0.718991 12 6 0 -2.785020 0.460856 -0.340909 13 1 0 -3.146460 0.930288 0.575728 14 1 0 -3.387027 0.834182 -1.168128 15 1 0 -2.953885 -0.610979 -0.257747 16 8 0 1.605993 -0.128038 -0.702743 17 8 0 1.770487 -1.434248 -0.365076 18 1 0 0.664944 -1.832824 -0.272649 19 8 0 -0.647216 -1.017707 0.988121 20 8 0 -0.490911 -1.857628 -0.069742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0515268 1.4545958 1.0135911 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35095 -19.35001 -19.32976 -19.32904 -10.36484 Alpha occ. eigenvalues -- -10.36314 -10.30160 -10.29805 -10.28080 -1.29327 Alpha occ. eigenvalues -- -1.26630 -1.03777 -0.98199 -0.90399 -0.86655 Alpha occ. eigenvalues -- -0.79803 -0.73848 -0.68702 -0.67210 -0.61529 Alpha occ. eigenvalues -- -0.60927 -0.60567 -0.56239 -0.54798 -0.54572 Alpha occ. eigenvalues -- -0.51692 -0.50242 -0.50128 -0.48610 -0.47596 Alpha occ. eigenvalues -- -0.45865 -0.43778 -0.43439 -0.38986 -0.38648 Alpha occ. eigenvalues -- -0.37429 -0.36576 Alpha virt. eigenvalues -- 0.02549 0.03348 0.03631 0.04429 0.05347 Alpha virt. eigenvalues -- 0.05551 0.05815 0.06247 0.06884 0.07965 Alpha virt. eigenvalues -- 0.08198 0.09805 0.10506 0.10652 0.11054 Alpha virt. eigenvalues -- 0.11388 0.11841 0.12218 0.12942 0.13437 Alpha virt. eigenvalues -- 0.13655 0.13691 0.14577 0.14704 0.15186 Alpha virt. eigenvalues -- 0.15605 0.15851 0.16154 0.16996 0.17530 Alpha virt. eigenvalues -- 0.18289 0.18770 0.19875 0.20305 0.20816 Alpha virt. eigenvalues -- 0.21267 0.21609 0.22097 0.22521 0.22992 Alpha virt. eigenvalues -- 0.23486 0.23843 0.24036 0.24535 0.25628 Alpha virt. eigenvalues -- 0.26123 0.26975 0.27032 0.28056 0.28332 Alpha virt. eigenvalues -- 0.28495 0.29154 0.29833 0.29957 0.30426 Alpha virt. eigenvalues -- 0.31203 0.31450 0.31997 0.32557 0.33367 Alpha virt. eigenvalues -- 0.33910 0.34286 0.34752 0.34980 0.35584 Alpha virt. eigenvalues -- 0.35982 0.36831 0.37181 0.37514 0.38192 Alpha virt. eigenvalues -- 0.38250 0.38963 0.39211 0.39778 0.40048 Alpha virt. eigenvalues -- 0.41161 0.41475 0.42024 0.42483 0.42654 Alpha virt. eigenvalues -- 0.43080 0.43730 0.44010 0.44425 0.45280 Alpha virt. eigenvalues -- 0.45532 0.45749 0.46374 0.46745 0.47756 Alpha virt. eigenvalues -- 0.48132 0.48144 0.48733 0.49970 0.50244 Alpha virt. eigenvalues -- 0.51240 0.52016 0.52313 0.52454 0.53103 Alpha virt. eigenvalues -- 0.53290 0.53910 0.54105 0.55019 0.55416 Alpha virt. eigenvalues -- 0.55623 0.56606 0.57022 0.57246 0.58286 Alpha virt. eigenvalues -- 0.58880 0.59449 0.59761 0.61366 0.61846 Alpha virt. eigenvalues -- 0.62124 0.62428 0.62678 0.64160 0.64940 Alpha virt. eigenvalues -- 0.65117 0.66159 0.67478 0.67684 0.68980 Alpha virt. eigenvalues -- 0.70487 0.71720 0.72165 0.72466 0.73604 Alpha virt. eigenvalues -- 0.74074 0.74776 0.75575 0.76271 0.76673 Alpha virt. eigenvalues -- 0.77779 0.78686 0.79238 0.79829 0.80503 Alpha virt. eigenvalues -- 0.81191 0.81343 0.81808 0.82863 0.83614 Alpha virt. eigenvalues -- 0.84303 0.84753 0.85539 0.85801 0.86082 Alpha virt. eigenvalues -- 0.87154 0.87913 0.88233 0.89030 0.89589 Alpha virt. eigenvalues -- 0.90455 0.90496 0.90845 0.92112 0.92577 Alpha virt. eigenvalues -- 0.93065 0.93434 0.93881 0.94896 0.96003 Alpha virt. eigenvalues -- 0.96475 0.97137 0.98337 0.99423 0.99675 Alpha virt. eigenvalues -- 1.00315 1.00713 1.01590 1.01972 1.02637 Alpha virt. eigenvalues -- 1.03542 1.03811 1.04459 1.04828 1.05977 Alpha virt. eigenvalues -- 1.06352 1.07271 1.07779 1.08110 1.09620 Alpha virt. eigenvalues -- 1.10070 1.10487 1.10818 1.11603 1.12538 Alpha virt. eigenvalues -- 1.12900 1.13551 1.14462 1.14853 1.15825 Alpha virt. eigenvalues -- 1.16862 1.17705 1.18212 1.18826 1.19462 Alpha virt. eigenvalues -- 1.19743 1.21275 1.21642 1.22335 1.23765 Alpha virt. eigenvalues -- 1.24736 1.24903 1.25450 1.26659 1.27076 Alpha virt. eigenvalues -- 1.27890 1.28425 1.29055 1.30033 1.30809 Alpha virt. eigenvalues -- 1.32058 1.33320 1.33402 1.34101 1.35178 Alpha virt. eigenvalues -- 1.35989 1.36914 1.37365 1.37801 1.39387 Alpha virt. eigenvalues -- 1.40162 1.41219 1.41840 1.42191 1.44333 Alpha virt. eigenvalues -- 1.45241 1.45515 1.46707 1.46929 1.47669 Alpha virt. eigenvalues -- 1.49173 1.50454 1.50802 1.51374 1.51980 Alpha virt. eigenvalues -- 1.52272 1.52929 1.53886 1.54640 1.55451 Alpha virt. eigenvalues -- 1.56611 1.57148 1.57504 1.58006 1.59157 Alpha virt. eigenvalues -- 1.59497 1.59800 1.61010 1.61512 1.62173 Alpha virt. eigenvalues -- 1.62624 1.63080 1.63772 1.63931 1.66183 Alpha virt. eigenvalues -- 1.67438 1.68178 1.68830 1.69288 1.70063 Alpha virt. eigenvalues -- 1.70844 1.71489 1.72037 1.72995 1.74760 Alpha virt. eigenvalues -- 1.74999 1.75743 1.76252 1.77335 1.78162 Alpha virt. eigenvalues -- 1.78484 1.79381 1.80630 1.81003 1.81756 Alpha virt. eigenvalues -- 1.82676 1.83291 1.83974 1.84369 1.86456 Alpha virt. eigenvalues -- 1.86628 1.87512 1.87999 1.89332 1.89719 Alpha virt. eigenvalues -- 1.91095 1.91846 1.92701 1.93463 1.94846 Alpha virt. eigenvalues -- 1.96199 1.97293 1.98775 1.99683 2.00568 Alpha virt. eigenvalues -- 2.01483 2.03476 2.04535 2.05475 2.06272 Alpha virt. eigenvalues -- 2.06716 2.08424 2.10672 2.11415 2.12371 Alpha virt. eigenvalues -- 2.12883 2.13473 2.14870 2.15431 2.16615 Alpha virt. eigenvalues -- 2.17545 2.18921 2.19928 2.20652 2.21346 Alpha virt. eigenvalues -- 2.23143 2.23744 2.25090 2.25571 2.27653 Alpha virt. eigenvalues -- 2.28427 2.28704 2.29416 2.31749 2.33653 Alpha virt. eigenvalues -- 2.34311 2.35833 2.37727 2.38407 2.39578 Alpha virt. eigenvalues -- 2.40452 2.41660 2.43385 2.45058 2.46491 Alpha virt. eigenvalues -- 2.47544 2.48676 2.50970 2.51473 2.55977 Alpha virt. eigenvalues -- 2.56382 2.59264 2.60048 2.63090 2.63356 Alpha virt. eigenvalues -- 2.64884 2.66055 2.67957 2.69745 2.70151 Alpha virt. eigenvalues -- 2.72489 2.74116 2.76132 2.76900 2.77185 Alpha virt. eigenvalues -- 2.80209 2.82051 2.83886 2.84281 2.86349 Alpha virt. eigenvalues -- 2.87700 2.91907 2.93477 2.94624 2.96189 Alpha virt. eigenvalues -- 3.00336 3.01940 3.02285 3.03008 3.05714 Alpha virt. eigenvalues -- 3.07072 3.09350 3.12512 3.14509 3.15119 Alpha virt. eigenvalues -- 3.17962 3.18558 3.19541 3.21697 3.23302 Alpha virt. eigenvalues -- 3.24176 3.24971 3.25558 3.28497 3.29740 Alpha virt. eigenvalues -- 3.29923 3.31828 3.33745 3.35310 3.37168 Alpha virt. eigenvalues -- 3.38509 3.38985 3.40460 3.41074 3.41898 Alpha virt. eigenvalues -- 3.44758 3.45140 3.47871 3.48521 3.49430 Alpha virt. eigenvalues -- 3.50991 3.51662 3.52909 3.53772 3.54740 Alpha virt. eigenvalues -- 3.56736 3.57259 3.59465 3.60060 3.62730 Alpha virt. eigenvalues -- 3.63142 3.64139 3.65013 3.66148 3.67569 Alpha virt. eigenvalues -- 3.69086 3.70447 3.71267 3.74019 3.74436 Alpha virt. eigenvalues -- 3.75595 3.76380 3.76744 3.79179 3.79729 Alpha virt. eigenvalues -- 3.80246 3.81577 3.83760 3.85149 3.87448 Alpha virt. eigenvalues -- 3.89619 3.90343 3.92529 3.94019 3.94440 Alpha virt. eigenvalues -- 3.96511 3.97725 3.99733 4.00200 4.02392 Alpha virt. eigenvalues -- 4.03001 4.03767 4.04752 4.06364 4.07192 Alpha virt. eigenvalues -- 4.07478 4.08332 4.11359 4.12121 4.12968 Alpha virt. eigenvalues -- 4.13681 4.15030 4.16111 4.17246 4.18229 Alpha virt. eigenvalues -- 4.19673 4.22094 4.23597 4.25411 4.26268 Alpha virt. eigenvalues -- 4.28878 4.29474 4.32200 4.32763 4.35872 Alpha virt. eigenvalues -- 4.37372 4.38088 4.39552 4.40923 4.42723 Alpha virt. eigenvalues -- 4.43475 4.46036 4.46904 4.47804 4.49749 Alpha virt. eigenvalues -- 4.50677 4.53906 4.55254 4.55920 4.59939 Alpha virt. eigenvalues -- 4.60293 4.61556 4.62021 4.63300 4.64459 Alpha virt. eigenvalues -- 4.65794 4.66310 4.67982 4.68998 4.71735 Alpha virt. eigenvalues -- 4.73285 4.75311 4.77618 4.78909 4.80486 Alpha virt. eigenvalues -- 4.82903 4.85324 4.87619 4.88795 4.90691 Alpha virt. eigenvalues -- 4.92603 4.93830 4.96001 4.97476 4.97916 Alpha virt. eigenvalues -- 5.00262 5.01129 5.02176 5.03804 5.05454 Alpha virt. eigenvalues -- 5.07131 5.08272 5.09518 5.10720 5.12001 Alpha virt. eigenvalues -- 5.13624 5.15296 5.16063 5.17536 5.19837 Alpha virt. eigenvalues -- 5.21369 5.22841 5.24103 5.25252 5.30172 Alpha virt. eigenvalues -- 5.31403 5.33281 5.34248 5.37304 5.38415 Alpha virt. eigenvalues -- 5.39348 5.44166 5.44727 5.47764 5.50049 Alpha virt. eigenvalues -- 5.51353 5.52689 5.57437 5.59187 5.61883 Alpha virt. eigenvalues -- 5.64635 5.67046 5.70730 5.72416 5.75290 Alpha virt. eigenvalues -- 5.76653 5.77910 5.80383 5.86688 5.91208 Alpha virt. eigenvalues -- 5.92569 5.93280 5.96112 5.97216 5.98582 Alpha virt. eigenvalues -- 5.99752 6.04291 6.05645 6.08423 6.19902 Alpha virt. eigenvalues -- 6.20927 6.23484 6.26371 6.28711 6.33352 Alpha virt. eigenvalues -- 6.39407 6.39983 6.42442 6.43613 6.46976 Alpha virt. eigenvalues -- 6.51190 6.52197 6.52759 6.56068 6.57363 Alpha virt. eigenvalues -- 6.60517 6.61936 6.66473 6.69584 6.70299 Alpha virt. eigenvalues -- 6.71002 6.74027 6.74694 6.77953 6.87292 Alpha virt. eigenvalues -- 6.90929 6.95159 6.95856 6.98518 7.00205 Alpha virt. eigenvalues -- 7.03809 7.05022 7.06419 7.08834 7.10663 Alpha virt. eigenvalues -- 7.12096 7.13101 7.14605 7.17417 7.19977 Alpha virt. eigenvalues -- 7.30569 7.34794 7.39077 7.41841 7.47512 Alpha virt. eigenvalues -- 7.50598 7.51327 7.59967 7.81426 7.81885 Alpha virt. eigenvalues -- 7.95634 7.97785 8.10340 8.40724 8.43685 Alpha virt. eigenvalues -- 8.62529 14.19401 14.82116 15.37721 15.68639 Alpha virt. eigenvalues -- 17.43859 17.58292 17.73417 18.15715 19.18021 Beta occ. eigenvalues -- -19.34698 -19.34595 -19.31982 -19.31928 -10.36487 Beta occ. eigenvalues -- -10.36317 -10.30162 -10.29798 -10.28080 -1.27760 Beta occ. eigenvalues -- -1.25058 -1.02175 -0.96107 -0.89903 -0.86343 Beta occ. eigenvalues -- -0.79522 -0.73656 -0.68209 -0.65357 -0.60584 Beta occ. eigenvalues -- -0.60291 -0.59295 -0.55777 -0.53202 -0.52546 Beta occ. eigenvalues -- -0.50591 -0.49912 -0.48678 -0.47891 -0.46970 Beta occ. eigenvalues -- -0.45307 -0.43390 -0.43300 -0.37793 -0.37347 Beta occ. eigenvalues -- -0.33325 Beta virt. eigenvalues -- -0.10211 0.02542 0.03349 0.03620 0.04433 Beta virt. eigenvalues -- 0.05340 0.05545 0.05836 0.06254 0.06891 Beta virt. eigenvalues -- 0.07951 0.08205 0.09842 0.10610 0.10672 Beta virt. eigenvalues -- 0.11100 0.11457 0.11902 0.12371 0.12961 Beta virt. eigenvalues -- 0.13500 0.13917 0.13998 0.14596 0.14778 Beta virt. eigenvalues -- 0.15207 0.15706 0.15897 0.16165 0.17126 Beta virt. eigenvalues -- 0.17589 0.18402 0.18903 0.19918 0.20411 Beta virt. eigenvalues -- 0.20986 0.21402 0.21747 0.22087 0.22639 Beta virt. eigenvalues -- 0.23071 0.23533 0.23913 0.24073 0.24568 Beta virt. eigenvalues -- 0.25691 0.26197 0.27003 0.27085 0.28145 Beta virt. eigenvalues -- 0.28337 0.28518 0.29228 0.29893 0.29998 Beta virt. eigenvalues -- 0.30460 0.31218 0.31523 0.32005 0.32580 Beta virt. eigenvalues -- 0.33416 0.33932 0.34338 0.34768 0.35077 Beta virt. eigenvalues -- 0.35619 0.36033 0.36852 0.37271 0.37539 Beta virt. eigenvalues -- 0.38252 0.38329 0.39010 0.39255 0.39829 Beta virt. eigenvalues -- 0.40573 0.41300 0.41556 0.42059 0.42518 Beta virt. eigenvalues -- 0.42752 0.43348 0.43779 0.44067 0.44455 Beta virt. eigenvalues -- 0.45313 0.45578 0.45772 0.46424 0.46827 Beta virt. eigenvalues -- 0.47803 0.48156 0.48326 0.48762 0.50005 Beta virt. eigenvalues -- 0.50419 0.51353 0.52250 0.52349 0.52658 Beta virt. eigenvalues -- 0.53133 0.53347 0.53945 0.54127 0.55059 Beta virt. eigenvalues -- 0.55496 0.55669 0.56647 0.57075 0.57279 Beta virt. eigenvalues -- 0.58326 0.58915 0.59490 0.59837 0.61437 Beta virt. eigenvalues -- 0.61875 0.62178 0.62471 0.62715 0.64191 Beta virt. eigenvalues -- 0.65008 0.65199 0.66209 0.67537 0.67731 Beta virt. eigenvalues -- 0.69034 0.70547 0.71760 0.72208 0.72518 Beta virt. eigenvalues -- 0.73670 0.74094 0.74844 0.75667 0.76310 Beta virt. eigenvalues -- 0.76753 0.77805 0.78743 0.79299 0.79873 Beta virt. eigenvalues -- 0.80537 0.81250 0.81369 0.81843 0.82926 Beta virt. eigenvalues -- 0.83686 0.84327 0.84782 0.85579 0.85868 Beta virt. eigenvalues -- 0.86117 0.87200 0.88005 0.88292 0.89113 Beta virt. eigenvalues -- 0.89612 0.90480 0.90610 0.90894 0.92231 Beta virt. eigenvalues -- 0.92643 0.93124 0.93490 0.93961 0.95075 Beta virt. eigenvalues -- 0.96022 0.96634 0.97200 0.98431 0.99550 Beta virt. eigenvalues -- 0.99724 1.00417 1.00840 1.01660 1.02018 Beta virt. eigenvalues -- 1.02686 1.03567 1.03884 1.04522 1.04874 Beta virt. eigenvalues -- 1.06158 1.06481 1.07437 1.07813 1.08137 Beta virt. eigenvalues -- 1.09641 1.10107 1.10521 1.10872 1.11646 Beta virt. eigenvalues -- 1.12587 1.12957 1.13601 1.14508 1.14901 Beta virt. eigenvalues -- 1.15887 1.16905 1.17759 1.18292 1.18856 Beta virt. eigenvalues -- 1.19508 1.19767 1.21304 1.21688 1.22363 Beta virt. eigenvalues -- 1.23865 1.24790 1.25004 1.25504 1.26722 Beta virt. eigenvalues -- 1.27151 1.27910 1.28482 1.29249 1.30139 Beta virt. eigenvalues -- 1.30854 1.32164 1.33432 1.33500 1.34156 Beta virt. eigenvalues -- 1.35211 1.36084 1.37032 1.37431 1.37840 Beta virt. eigenvalues -- 1.39458 1.40220 1.41334 1.41884 1.42219 Beta virt. eigenvalues -- 1.44447 1.45322 1.45631 1.46808 1.47082 Beta virt. eigenvalues -- 1.47726 1.49248 1.50510 1.50848 1.51533 Beta virt. eigenvalues -- 1.52037 1.52325 1.53045 1.53938 1.54739 Beta virt. eigenvalues -- 1.55518 1.56651 1.57165 1.57611 1.58073 Beta virt. eigenvalues -- 1.59221 1.59516 1.59850 1.61065 1.61581 Beta virt. eigenvalues -- 1.62223 1.62675 1.63126 1.63833 1.64000 Beta virt. eigenvalues -- 1.66275 1.67469 1.68254 1.68881 1.69356 Beta virt. eigenvalues -- 1.70236 1.70897 1.71515 1.72100 1.73072 Beta virt. eigenvalues -- 1.74887 1.75056 1.75823 1.76334 1.77491 Beta virt. eigenvalues -- 1.78353 1.78566 1.79485 1.80764 1.81052 Beta virt. eigenvalues -- 1.81949 1.82923 1.83423 1.84099 1.84471 Beta virt. eigenvalues -- 1.86537 1.86930 1.87619 1.88078 1.89511 Beta virt. eigenvalues -- 1.89809 1.91137 1.91944 1.92797 1.93634 Beta virt. eigenvalues -- 1.94974 1.96365 1.97399 1.98815 1.99801 Beta virt. eigenvalues -- 2.00690 2.01612 2.03676 2.04688 2.05627 Beta virt. eigenvalues -- 2.06397 2.06796 2.08509 2.10775 2.11574 Beta virt. eigenvalues -- 2.12498 2.12934 2.13640 2.15039 2.15578 Beta virt. eigenvalues -- 2.16771 2.17712 2.19178 2.20175 2.21009 Beta virt. eigenvalues -- 2.21630 2.23313 2.23932 2.25262 2.25737 Beta virt. eigenvalues -- 2.27843 2.28673 2.28860 2.29673 2.32074 Beta virt. eigenvalues -- 2.33924 2.34526 2.36045 2.37907 2.38646 Beta virt. eigenvalues -- 2.39740 2.41079 2.41931 2.43811 2.45334 Beta virt. eigenvalues -- 2.46794 2.47841 2.48887 2.51263 2.51773 Beta virt. eigenvalues -- 2.56327 2.56659 2.59494 2.60464 2.63423 Beta virt. eigenvalues -- 2.63739 2.65442 2.66411 2.68341 2.70166 Beta virt. eigenvalues -- 2.70417 2.73002 2.74373 2.76426 2.77327 Beta virt. eigenvalues -- 2.77563 2.80427 2.82442 2.84273 2.84532 Beta virt. eigenvalues -- 2.86613 2.88012 2.92479 2.93822 2.94951 Beta virt. eigenvalues -- 2.96475 3.00629 3.02263 3.02654 3.03273 Beta virt. eigenvalues -- 3.06008 3.07339 3.09711 3.12899 3.14810 Beta virt. eigenvalues -- 3.15574 3.18216 3.18864 3.19706 3.22080 Beta virt. eigenvalues -- 3.23553 3.24362 3.25238 3.25807 3.28736 Beta virt. eigenvalues -- 3.30018 3.30103 3.31926 3.33996 3.35423 Beta virt. eigenvalues -- 3.37321 3.38667 3.39046 3.40969 3.41361 Beta virt. eigenvalues -- 3.42097 3.44823 3.45204 3.47990 3.48666 Beta virt. eigenvalues -- 3.49513 3.51079 3.51735 3.53049 3.53850 Beta virt. eigenvalues -- 3.54828 3.56804 3.57350 3.59589 3.60197 Beta virt. eigenvalues -- 3.62818 3.63179 3.64191 3.65051 3.66246 Beta virt. eigenvalues -- 3.67608 3.69140 3.70490 3.71315 3.74093 Beta virt. eigenvalues -- 3.74466 3.75632 3.76418 3.76764 3.79210 Beta virt. eigenvalues -- 3.79800 3.80351 3.81620 3.83816 3.85172 Beta virt. eigenvalues -- 3.87490 3.89675 3.90383 3.92566 3.94049 Beta virt. eigenvalues -- 3.94571 3.96566 3.97766 3.99765 4.00217 Beta virt. eigenvalues -- 4.02435 4.03057 4.03817 4.04793 4.06387 Beta virt. eigenvalues -- 4.07206 4.07547 4.08316 4.11407 4.12195 Beta virt. eigenvalues -- 4.13025 4.13705 4.15092 4.16099 4.17262 Beta virt. eigenvalues -- 4.18285 4.19648 4.22083 4.23622 4.25459 Beta virt. eigenvalues -- 4.26248 4.28977 4.29525 4.32290 4.32748 Beta virt. eigenvalues -- 4.36016 4.37426 4.38180 4.39602 4.41705 Beta virt. eigenvalues -- 4.43071 4.43507 4.46170 4.47321 4.47890 Beta virt. eigenvalues -- 4.49886 4.51117 4.53962 4.55349 4.56077 Beta virt. eigenvalues -- 4.60035 4.60423 4.61572 4.62106 4.63455 Beta virt. eigenvalues -- 4.64779 4.65945 4.66650 4.68055 4.69246 Beta virt. eigenvalues -- 4.72002 4.73523 4.75492 4.77766 4.78908 Beta virt. eigenvalues -- 4.80571 4.83075 4.85594 4.87777 4.88976 Beta virt. eigenvalues -- 4.90761 4.92683 4.93907 4.96083 4.97633 Beta virt. eigenvalues -- 4.97981 5.00420 5.01125 5.02243 5.03968 Beta virt. eigenvalues -- 5.05529 5.07258 5.08390 5.09793 5.10748 Beta virt. eigenvalues -- 5.12208 5.13779 5.15456 5.16157 5.17640 Beta virt. eigenvalues -- 5.19883 5.21416 5.22904 5.24315 5.25430 Beta virt. eigenvalues -- 5.30212 5.31512 5.33359 5.34340 5.37399 Beta virt. eigenvalues -- 5.38457 5.39414 5.44227 5.44752 5.47856 Beta virt. eigenvalues -- 5.50122 5.51445 5.52708 5.57486 5.59241 Beta virt. eigenvalues -- 5.61934 5.64789 5.67134 5.70896 5.72716 Beta virt. eigenvalues -- 5.76096 5.77497 5.78622 5.80770 5.86925 Beta virt. eigenvalues -- 5.91415 5.92696 5.93388 5.96312 5.97461 Beta virt. eigenvalues -- 5.98771 5.99829 6.04704 6.05958 6.08676 Beta virt. eigenvalues -- 6.20819 6.21658 6.24294 6.27109 6.29722 Beta virt. eigenvalues -- 6.34042 6.39913 6.40665 6.43868 6.44335 Beta virt. eigenvalues -- 6.47575 6.51884 6.52747 6.53322 6.56758 Beta virt. eigenvalues -- 6.58237 6.60739 6.63117 6.67560 6.70235 Beta virt. eigenvalues -- 6.70896 6.71785 6.74838 6.75662 6.79156 Beta virt. eigenvalues -- 6.89392 6.92656 6.96144 6.98057 6.99808 Beta virt. eigenvalues -- 7.01922 7.05620 7.07195 7.08241 7.10494 Beta virt. eigenvalues -- 7.11575 7.12879 7.14151 7.15741 7.18907 Beta virt. eigenvalues -- 7.21793 7.32745 7.36278 7.40672 7.43261 Beta virt. eigenvalues -- 7.49068 7.52184 7.53532 7.61962 7.82211 Beta virt. eigenvalues -- 7.82562 7.96913 7.99052 8.12647 8.41337 Beta virt. eigenvalues -- 8.44241 8.64672 14.20752 14.83305 15.38336 Beta virt. eigenvalues -- 15.69277 17.43863 17.58301 17.73426 18.15722 Beta virt. eigenvalues -- 19.18036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.260739 0.300946 0.351692 0.573939 -0.370821 -0.231331 2 H 0.300946 0.437112 -0.008398 -0.031693 0.054056 0.000835 3 H 0.351692 -0.008398 0.343182 -0.006373 0.021942 0.009487 4 H 0.573939 -0.031693 -0.006373 0.474823 -0.149377 -0.052811 5 C -0.370821 0.054056 0.021942 -0.149377 6.228639 0.530858 6 H -0.231331 0.000835 0.009487 -0.052811 0.530858 0.705215 7 C 0.099029 -0.068997 0.002123 0.030596 -0.399381 -0.140161 8 H 0.037584 -0.003389 -0.013802 0.009342 -0.215967 -0.111596 9 C -0.025117 0.013861 -0.001264 0.004546 0.042088 0.008042 10 H 0.011425 0.002755 -0.000837 0.001589 -0.081856 -0.003591 11 H -0.021789 -0.019695 -0.001307 0.000286 0.010913 0.006116 12 C 0.004878 -0.000865 0.001331 -0.000758 -0.008145 0.002243 13 H 0.001403 0.000208 0.000314 -0.000108 0.002140 0.000458 14 H 0.000606 -0.000331 0.000231 0.000014 0.000642 -0.000114 15 H -0.000717 -0.000177 -0.000210 -0.000080 0.004071 0.000046 16 O 0.070739 0.024225 -0.007643 0.025866 -0.101606 -0.143398 17 O -0.006999 -0.005797 0.002360 -0.001784 -0.095056 -0.002473 18 H 0.011166 -0.001388 0.000096 0.001118 -0.026811 -0.014258 19 O 0.001131 0.006095 0.002077 -0.003244 0.119873 0.033171 20 O 0.001029 -0.001773 0.000840 -0.000890 0.095966 0.013016 7 8 9 10 11 12 1 C 0.099029 0.037584 -0.025117 0.011425 -0.021789 0.004878 2 H -0.068997 -0.003389 0.013861 0.002755 -0.019695 -0.000865 3 H 0.002123 -0.013802 -0.001264 -0.000837 -0.001307 0.001331 4 H 0.030596 0.009342 0.004546 0.001589 0.000286 -0.000758 5 C -0.399381 -0.215967 0.042088 -0.081856 0.010913 -0.008145 6 H -0.140161 -0.111596 0.008042 -0.003591 0.006116 0.002243 7 C 6.483578 0.039619 -0.178345 0.015078 -0.042226 0.042062 8 H 0.039619 0.865401 -0.055229 0.015454 0.024447 -0.039911 9 C -0.178345 -0.055229 5.892006 0.429409 0.307746 -0.064157 10 H 0.015078 0.015454 0.429409 0.465561 -0.030724 -0.043270 11 H -0.042226 0.024447 0.307746 -0.030724 0.504292 -0.072908 12 C 0.042062 -0.039911 -0.064157 -0.043270 -0.072908 6.043809 13 H 0.001782 -0.017260 0.029583 0.000244 -0.004080 0.391071 14 H -0.012167 0.001902 -0.036793 0.003251 -0.015626 0.451549 15 H -0.014184 -0.002158 0.002960 -0.014246 0.006736 0.367565 16 O 0.068992 0.015867 -0.003592 0.002121 -0.001369 -0.001549 17 O 0.020158 -0.002072 0.008885 0.006390 0.001735 -0.001457 18 H -0.007636 0.015828 0.017564 -0.001381 -0.000509 -0.000476 19 O -0.345231 0.015934 0.008692 -0.007115 -0.009233 0.002239 20 O -0.154570 -0.010711 -0.058958 0.007048 0.007686 0.011870 13 14 15 16 17 18 1 C 0.001403 0.000606 -0.000717 0.070739 -0.006999 0.011166 2 H 0.000208 -0.000331 -0.000177 0.024225 -0.005797 -0.001388 3 H 0.000314 0.000231 -0.000210 -0.007643 0.002360 0.000096 4 H -0.000108 0.000014 -0.000080 0.025866 -0.001784 0.001118 5 C 0.002140 0.000642 0.004071 -0.101606 -0.095056 -0.026811 6 H 0.000458 -0.000114 0.000046 -0.143398 -0.002473 -0.014258 7 C 0.001782 -0.012167 -0.014184 0.068992 0.020158 -0.007636 8 H -0.017260 0.001902 -0.002158 0.015867 -0.002072 0.015828 9 C 0.029583 -0.036793 0.002960 -0.003592 0.008885 0.017564 10 H 0.000244 0.003251 -0.014246 0.002121 0.006390 -0.001381 11 H -0.004080 -0.015626 0.006736 -0.001369 0.001735 -0.000509 12 C 0.391071 0.451549 0.367565 -0.001549 -0.001457 -0.000476 13 H 0.358027 -0.003870 0.005597 -0.000370 0.000174 -0.000574 14 H -0.003870 0.370424 -0.004455 0.000058 0.000196 0.000121 15 H 0.005597 -0.004455 0.338612 0.000401 -0.001450 0.000984 16 O -0.000370 0.000058 0.000401 8.689577 -0.286870 0.011057 17 O 0.000174 0.000196 -0.001450 -0.286870 8.898462 0.072517 18 H -0.000574 0.000121 0.000984 0.011057 0.072517 0.530314 19 O -0.004967 0.003915 -0.003500 0.004091 0.033420 0.023925 20 O 0.000015 0.003839 0.001816 0.018547 -0.228555 0.047374 19 20 1 C 0.001131 0.001029 2 H 0.006095 -0.001773 3 H 0.002077 0.000840 4 H -0.003244 -0.000890 5 C 0.119873 0.095966 6 H 0.033171 0.013016 7 C -0.345231 -0.154570 8 H 0.015934 -0.010711 9 C 0.008692 -0.058958 10 H -0.007115 0.007048 11 H -0.009233 0.007686 12 C 0.002239 0.011870 13 H -0.004967 0.000015 14 H 0.003915 0.003839 15 H -0.003500 0.001816 16 O 0.004091 0.018547 17 O 0.033420 -0.228555 18 H 0.023925 0.047374 19 O 8.873938 -0.323410 20 O -0.323410 8.977162 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007312 -0.001241 0.002263 -0.002226 0.012953 0.000861 2 H -0.001241 -0.001593 0.000194 0.000201 -0.000091 0.000528 3 H 0.002263 0.000194 -0.000014 -0.000161 -0.001403 -0.000447 4 H -0.002226 0.000201 -0.000161 0.003261 -0.003897 0.000158 5 C 0.012953 -0.000091 -0.001403 -0.003897 0.009138 -0.007086 6 H 0.000861 0.000528 -0.000447 0.000158 -0.007086 0.006049 7 C -0.003940 0.000926 0.000223 -0.000167 -0.012644 0.003426 8 H -0.000696 0.000407 0.000259 -0.000401 0.013932 0.000931 9 C -0.001505 -0.000068 0.000008 0.000145 0.002868 0.000547 10 H 0.000216 0.000111 0.000124 -0.000062 0.004926 -0.000247 11 H -0.000605 0.000523 -0.000425 0.000234 -0.003354 0.000419 12 C -0.000077 0.000157 0.000023 -0.000002 -0.000707 0.000324 13 H 0.000023 0.000013 -0.000005 -0.000006 -0.001195 -0.000002 14 H 0.000047 -0.000019 0.000026 0.000020 0.000657 0.000035 15 H -0.000032 -0.000026 0.000019 -0.000020 0.001735 0.000000 16 O -0.003214 0.000060 -0.000266 0.003349 -0.007594 0.001480 17 O 0.003657 -0.000199 -0.000089 0.000690 -0.011668 -0.001958 18 H -0.002379 0.000070 -0.000043 -0.000314 0.006555 0.001813 19 O 0.000335 -0.000123 -0.000114 0.000403 -0.017715 0.001531 20 O 0.001219 -0.000070 0.000070 -0.000162 0.012651 -0.001839 7 8 9 10 11 12 1 C -0.003940 -0.000696 -0.001505 0.000216 -0.000605 -0.000077 2 H 0.000926 0.000407 -0.000068 0.000111 0.000523 0.000157 3 H 0.000223 0.000259 0.000008 0.000124 -0.000425 0.000023 4 H -0.000167 -0.000401 0.000145 -0.000062 0.000234 -0.000002 5 C -0.012644 0.013932 0.002868 0.004926 -0.003354 -0.000707 6 H 0.003426 0.000931 0.000547 -0.000247 0.000419 0.000324 7 C -0.000955 0.000487 -0.000301 -0.005425 0.006141 0.000509 8 H 0.000487 -0.014566 0.000803 -0.000916 0.000501 -0.001362 9 C -0.000301 0.000803 0.001488 0.005218 -0.006715 0.000293 10 H -0.005425 -0.000916 0.005218 0.002042 -0.006475 0.000487 11 H 0.006141 0.000501 -0.006715 -0.006475 0.011955 -0.001566 12 C 0.000509 -0.001362 0.000293 0.000487 -0.001566 0.003059 13 H -0.000146 0.000011 0.000997 0.000006 0.000307 0.000735 14 H -0.000025 -0.000299 -0.000385 0.000274 -0.001278 -0.000233 15 H -0.001398 -0.000119 -0.000017 0.000497 -0.000656 -0.000982 16 O -0.009957 -0.001360 0.003634 0.000750 -0.000933 -0.000136 17 O 0.018868 -0.000644 -0.001230 -0.001093 0.001193 0.000785 18 H -0.000229 -0.001437 -0.005374 0.000059 0.000014 0.000137 19 O 0.003667 0.002936 -0.002305 0.002067 -0.002129 -0.001669 20 O 0.004837 0.002510 0.002237 -0.002035 0.000976 0.001359 13 14 15 16 17 18 1 C 0.000023 0.000047 -0.000032 -0.003214 0.003657 -0.002379 2 H 0.000013 -0.000019 -0.000026 0.000060 -0.000199 0.000070 3 H -0.000005 0.000026 0.000019 -0.000266 -0.000089 -0.000043 4 H -0.000006 0.000020 -0.000020 0.003349 0.000690 -0.000314 5 C -0.001195 0.000657 0.001735 -0.007594 -0.011668 0.006555 6 H -0.000002 0.000035 0.000000 0.001480 -0.001958 0.001813 7 C -0.000146 -0.000025 -0.001398 -0.009957 0.018868 -0.000229 8 H 0.000011 -0.000299 -0.000119 -0.001360 -0.000644 -0.001437 9 C 0.000997 -0.000385 -0.000017 0.003634 -0.001230 -0.005374 10 H 0.000006 0.000274 0.000497 0.000750 -0.001093 0.000059 11 H 0.000307 -0.001278 -0.000656 -0.000933 0.001193 0.000014 12 C 0.000735 -0.000233 -0.000982 -0.000136 0.000785 0.000137 13 H 0.001387 -0.000646 -0.000934 -0.000033 0.000150 0.000067 14 H -0.000646 0.000959 0.000936 0.000059 -0.000003 0.000024 15 H -0.000934 0.000936 0.000332 0.000130 -0.000809 -0.000149 16 O -0.000033 0.000059 0.000130 0.207213 -0.059285 -0.007543 17 O 0.000150 -0.000003 -0.000809 -0.059285 0.485696 0.034207 18 H 0.000067 0.000024 -0.000149 -0.007543 0.034207 -0.140092 19 O -0.001310 0.000869 0.002913 0.002380 0.016646 -0.009471 20 O 0.000728 -0.001323 -0.003132 0.008237 -0.083974 0.042219 19 20 1 C 0.000335 0.001219 2 H -0.000123 -0.000070 3 H -0.000114 0.000070 4 H 0.000403 -0.000162 5 C -0.017715 0.012651 6 H 0.001531 -0.001839 7 C 0.003667 0.004837 8 H 0.002936 0.002510 9 C -0.002305 0.002237 10 H 0.002067 -0.002035 11 H -0.002129 0.000976 12 C -0.001669 0.001359 13 H -0.001310 0.000728 14 H 0.000869 -0.001323 15 H 0.002913 -0.003132 16 O 0.002380 0.008237 17 O 0.016646 -0.083974 18 H -0.009471 0.042219 19 O 0.207953 -0.063671 20 O -0.063671 0.472823 Mulliken charges and spin densities: 1 2 1 C -1.069529 -0.001655 2 H 0.302411 -0.000240 3 H 0.304161 0.000243 4 H 0.125002 0.001043 5 C 0.337832 -0.001939 6 H 0.390246 0.006522 7 C 0.559882 0.003896 8 H 0.430717 0.000976 9 C -0.341925 0.000338 10 H 0.222696 0.000525 11 H 0.349509 -0.001872 12 C -1.085121 0.001135 13 H 0.240214 0.000144 14 H 0.236609 -0.000306 15 H 0.312390 -0.001710 16 O -0.385144 0.136974 17 O -0.411781 0.400941 18 H 0.320972 -0.081869 19 O -0.431800 0.143192 20 O -0.407339 0.393661 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.337956 -0.000609 5 C 0.728079 0.004583 7 C 0.990600 0.004872 9 C 0.230279 -0.001009 12 C -0.295909 -0.000736 16 O -0.385144 0.136974 17 O -0.411781 0.400941 19 O -0.431800 0.143192 20 O -0.086367 0.311792 Electronic spatial extent (au): = 1245.5792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6697 Y= 3.7043 Z= 0.8364 Tot= 3.8561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3379 YY= -55.4021 ZZ= -54.9896 XY= 1.0637 XZ= 2.9765 YZ= 1.6205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7614 YY= 0.1745 ZZ= 0.5869 XY= 1.0637 XZ= 2.9765 YZ= 1.6205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8546 YYY= -7.0816 ZZZ= 0.4252 XYY= 5.7048 XXY= 3.3591 XXZ= 3.4032 XZZ= 1.0219 YZZ= -1.0771 YYZ= -1.0774 XYZ= -1.2814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.2085 YYYY= -556.4718 ZZZZ= -176.8098 XXXY= 13.5581 XXXZ= 4.1671 YYYX= -4.3264 YYYZ= 3.3357 ZZZX= -4.6319 ZZZY= 3.4932 XXYY= -236.8574 XXZZ= -171.1891 YYZZ= -121.2242 XXYZ= -1.8193 YYXZ= -1.1382 ZZXY= -3.7229 N-N= 5.229000480258D+02 E-N=-2.212336287912D+03 KE= 4.949855110529D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00172 -1.93779 -0.69145 -0.64638 2 H(1) -0.00004 -0.17527 -0.06254 -0.05846 3 H(1) 0.00004 0.17227 0.06147 0.05746 4 H(1) 0.00033 1.48539 0.53002 0.49547 5 C(13) 0.00410 4.60393 1.64280 1.53570 6 H(1) 0.00173 7.71969 2.75458 2.57501 7 C(13) 0.00419 4.70794 1.67991 1.57040 8 H(1) -0.00039 -1.75927 -0.62775 -0.58683 9 C(13) 0.00240 2.69703 0.96237 0.89963 10 H(1) -0.00009 -0.39633 -0.14142 -0.13220 11 H(1) -0.00001 -0.05473 -0.01953 -0.01826 12 C(13) -0.00044 -0.49001 -0.17485 -0.16345 13 H(1) 0.00010 0.46566 0.16616 0.15533 14 H(1) -0.00002 -0.10259 -0.03661 -0.03422 15 H(1) 0.00001 0.03662 0.01307 0.01222 16 O(17) 0.02184 -13.24214 -4.72512 -4.41710 17 O(17) -0.01475 8.94245 3.19089 2.98288 18 H(1) -0.02933 -131.09256 -46.77709 -43.72777 19 O(17) 0.02103 -12.74582 -4.54803 -4.25155 20 O(17) -0.01662 10.07329 3.59440 3.36009 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000921 0.003931 -0.003010 2 Atom -0.002123 0.004941 -0.002818 3 Atom -0.001532 0.002833 -0.001301 4 Atom -0.001676 0.004133 -0.002458 5 Atom -0.002342 0.005492 -0.003150 6 Atom -0.003222 -0.000532 0.003754 7 Atom -0.001252 0.006452 -0.005200 8 Atom -0.003458 0.006776 -0.003318 9 Atom -0.000407 0.003466 -0.003060 10 Atom -0.000392 0.000937 -0.000545 11 Atom -0.000758 0.003051 -0.002293 12 Atom 0.002182 0.000135 -0.002317 13 Atom 0.001571 0.000299 -0.001870 14 Atom 0.001236 -0.000187 -0.001050 15 Atom 0.006334 -0.002694 -0.003639 16 Atom 0.611615 -0.330217 -0.281398 17 Atom 1.631628 -0.829879 -0.801749 18 Atom 0.182346 -0.086672 -0.095674 19 Atom 0.747994 -0.358303 -0.389691 20 Atom 1.708470 -0.884522 -0.823949 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000169 -0.000506 0.002179 2 Atom -0.000492 -0.000102 -0.000931 3 Atom 0.000106 -0.000082 0.001514 4 Atom 0.002273 0.000406 0.001494 5 Atom 0.004178 -0.003381 0.006189 6 Atom 0.002376 0.000848 0.007788 7 Atom -0.004241 -0.006036 -0.000138 8 Atom -0.001365 -0.001262 0.005317 9 Atom -0.006588 0.004439 -0.006486 10 Atom -0.002923 0.002825 -0.005663 11 Atom -0.002243 0.000363 -0.001304 12 Atom -0.004063 0.001049 -0.000730 13 Atom -0.002855 -0.000356 0.000235 14 Atom -0.001844 0.001029 -0.000774 15 Atom -0.004029 0.001990 -0.000328 16 Atom 0.265411 0.288849 0.107482 17 Atom 0.426611 0.485358 0.077801 18 Atom 0.060419 -0.064430 -0.010205 19 Atom -0.105077 0.180699 -0.039423 20 Atom 0.079754 0.377316 0.009493 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -0.502 -0.179 -0.167 0.1859 -0.2723 0.9441 1 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 0.9826 0.0474 -0.1798 Bcc 0.0046 0.612 0.218 0.204 0.0042 0.9610 0.2764 Baa -0.0030 -1.579 -0.563 -0.527 0.1937 0.1268 0.9728 2 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 0.9788 0.0418 -0.2004 Bcc 0.0051 2.712 0.968 0.905 -0.0660 0.9911 -0.1160 Baa -0.0018 -0.980 -0.350 -0.327 0.3427 -0.2968 0.8913 3 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 0.9393 0.0926 -0.3304 Bcc 0.0033 1.776 0.634 0.593 0.0155 0.9504 0.3106 Baa -0.0028 -1.493 -0.533 -0.498 0.2083 -0.2709 0.9398 4 H(1) Bbb -0.0024 -1.296 -0.463 -0.432 0.9253 -0.2569 -0.2791 Bcc 0.0052 2.789 0.995 0.930 0.3171 0.9277 0.1971 Baa -0.0098 -1.310 -0.468 -0.437 0.5651 -0.4383 0.6990 5 C(13) Bbb 0.0006 0.078 0.028 0.026 0.7979 0.0750 -0.5981 Bcc 0.0092 1.232 0.440 0.411 0.2097 0.8957 0.3921 Baa -0.0070 -3.738 -1.334 -1.247 -0.3640 0.7679 -0.5272 6 H(1) Bbb -0.0030 -1.613 -0.576 -0.538 0.9177 0.1991 -0.3437 Bcc 0.0100 5.351 1.909 1.785 0.1589 0.6089 0.7772 Baa -0.0100 -1.343 -0.479 -0.448 0.6125 0.1643 0.7732 7 C(13) Bbb 0.0012 0.162 0.058 0.054 0.6283 0.4924 -0.6023 Bcc 0.0088 1.181 0.421 0.394 -0.4797 0.8547 0.1984 Baa -0.0058 -3.086 -1.101 -1.029 0.2811 -0.3481 0.8943 8 H(1) Bbb -0.0035 -1.877 -0.670 -0.626 0.9500 0.2333 -0.2077 Bcc 0.0093 4.962 1.771 1.655 -0.1364 0.9080 0.3962 Baa -0.0071 -0.953 -0.340 -0.318 -0.1344 0.4561 0.8797 9 C(13) Bbb -0.0053 -0.710 -0.253 -0.237 0.8390 0.5247 -0.1439 Bcc 0.0124 1.663 0.593 0.555 -0.5273 0.7187 -0.4532 Baa -0.0055 -2.948 -1.052 -0.983 -0.0528 0.6445 0.7628 10 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 0.8964 0.3671 -0.2482 Bcc 0.0079 4.213 1.503 1.405 -0.4400 0.6707 -0.5972 Baa -0.0026 -1.397 -0.498 -0.466 0.1499 0.2777 0.9489 11 H(1) Bbb -0.0017 -0.928 -0.331 -0.310 0.9018 0.3551 -0.2464 Bcc 0.0044 2.325 0.830 0.776 -0.4054 0.8926 -0.1972 Baa -0.0030 -0.408 -0.146 -0.136 0.6249 0.7701 -0.1284 12 C(13) Bbb -0.0025 -0.337 -0.120 -0.113 -0.0454 0.2001 0.9787 Bcc 0.0056 0.745 0.266 0.249 0.7794 -0.6058 0.1600 Baa -0.0020 -1.070 -0.382 -0.357 0.6047 0.7130 0.3548 13 H(1) Bbb -0.0019 -1.006 -0.359 -0.336 -0.1687 -0.3206 0.9321 Bcc 0.0039 2.076 0.741 0.693 0.7784 -0.6235 -0.0736 Baa -0.0015 -0.808 -0.288 -0.269 0.1819 0.6718 0.7180 14 H(1) Bbb -0.0014 -0.750 -0.267 -0.250 -0.5960 -0.5055 0.6239 Bcc 0.0029 1.557 0.556 0.519 0.7821 -0.5414 0.3084 Baa -0.0045 -2.411 -0.860 -0.804 0.3751 0.7244 -0.5784 15 H(1) Bbb -0.0037 -1.965 -0.701 -0.655 0.0810 0.5960 0.7989 Bcc 0.0082 4.375 1.561 1.460 0.9235 -0.3465 0.1649 Baa -0.4182 30.260 10.798 10.094 -0.0786 0.8577 -0.5081 16 O(17) Bbb -0.3525 25.508 9.102 8.509 -0.3676 0.4488 0.8145 Bcc 0.7707 -55.768 -19.900 -18.602 0.9267 0.2507 0.2800 Baa -0.9034 65.369 23.325 21.805 -0.2256 0.8901 0.3959 17 O(17) Bbb -0.8931 64.621 23.059 21.555 -0.1010 -0.4256 0.8993 Bcc 1.7965 -129.991 -46.384 -43.360 0.9690 0.1629 0.1859 Baa -0.1107 -59.045 -21.069 -19.695 0.2567 -0.2494 0.9338 18 H(1) Bbb -0.0985 -52.580 -18.762 -17.539 -0.1370 0.9470 0.2906 Bcc 0.2092 111.625 39.831 37.234 0.9567 0.2026 -0.2090 Baa -0.4267 30.873 11.016 10.298 -0.1096 0.3647 0.9246 19 O(17) Bbb -0.3599 26.041 9.292 8.686 0.1446 0.9262 -0.3482 Bcc 0.7866 -56.914 -20.309 -18.985 0.9834 -0.0956 0.1543 Baa -0.8875 64.217 22.914 21.421 -0.0639 0.9700 0.2344 20 O(17) Bbb -0.8784 63.564 22.681 21.203 -0.1328 -0.2411 0.9614 Bcc 1.7659 -127.781 -45.595 -42.623 0.9891 0.0303 0.1442 --------------------------------------------------------------------------------- 1\1\GINC-NODE348\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.384922543,2.0813159468,0.1439751505\H,1.0114159692,2.3 911609783,-0.8307049184\H,0.9349362653,2.7179551445,0.9053143767\H,2.4 627403709,2.227966646,0.1611465162\C,1.0558074396,0.6291567356,0.41583 095\H,1.5750918787,0.2717348817,1.3077886527\C,-0.4370424775,0.3643080 981,0.5943847917\H,-0.7509884338,0.898548528,1.4949766037\C,-1.3256653 488,0.7591260926,-0.5745864999\H,-0.9695406043,0.2713251196,-1.4808784 515\H,-1.2046300315,1.8332058479,-0.7238593651\C,-2.7956439115,0.43884 93959,-0.3396020083\H,-3.1611016908,0.9091029145,0.575018453\H,-3.4009 311326,0.8033117898,-1.1683787233\H,-2.9551628798,-0.6340437845,-0.251 7570585\O,1.6003086859,-0.1133531806,-0.6993088728\O,1.7761936233,-1.4 165981848,-0.355973582\H,0.674168993,-1.8243810986,-0.2617011883\O,-0. 6449614474,-1.0152390902,0.9956391505\O,-0.4814138109,-1.8583657807,-0 .058571977\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8309588\S2=0.75 839\S2-1=0.\S2A=0.750037\RMSD=8.444e-09\RMSF=2.006e-06\Dipole=-0.27612 64,1.456453,0.3227329\Quadrupole=-0.5795046,0.154088,0.4254166,0.79433 15,2.198983,1.2252155\PG=C01 [X(C5H11O4)]\\@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 3 days 16 hours 35 minutes 36.1 seconds. File lengths (MBytes): RWF= 1343 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 18:02:40 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-ts05.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.384922543,2.0813159468,0.1439751505 H,0,1.0114159692,2.3911609783,-0.8307049184 H,0,0.9349362653,2.7179551445,0.9053143767 H,0,2.4627403709,2.227966646,0.1611465162 C,0,1.0558074396,0.6291567356,0.41583095 H,0,1.5750918787,0.2717348817,1.3077886527 C,0,-0.4370424775,0.3643080981,0.5943847917 H,0,-0.7509884338,0.898548528,1.4949766037 C,0,-1.3256653488,0.7591260926,-0.5745864999 H,0,-0.9695406043,0.2713251196,-1.4808784515 H,0,-1.2046300315,1.8332058479,-0.7238593651 C,0,-2.7956439115,0.4388493959,-0.3396020083 H,0,-3.1611016908,0.9091029145,0.575018453 H,0,-3.4009311326,0.8033117898,-1.1683787233 H,0,-2.9551628798,-0.6340437845,-0.2517570585 O,0,1.6003086859,-0.1133531806,-0.6993088728 O,0,1.7761936233,-1.4165981848,-0.355973582 H,0,0.674168993,-1.8243810986,-0.2617011883 O,0,-0.6449614474,-1.0152390902,0.9956391505 O,0,-0.4814138109,-1.8583657807,-0.058571977 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5136 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4461 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0932 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5205 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4517 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0914 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3591 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1788 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1738 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3598 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5131 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3991 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0518 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6231 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1966 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9941 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9314 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.5829 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.797 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.2174 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.4207 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.6724 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.0018 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.8818 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.7093 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.7928 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.2783 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.0583 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4115 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.2143 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.012 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9046 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4798 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5873 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.2196 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.4085 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.1821 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9041 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9421 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0529 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.2586 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.3513 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.7695 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.9602 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.5695 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 170.1858 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -67.6611 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.1773 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -69.542 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 52.6112 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.4495 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 50.1893 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 172.3425 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.8192 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -64.6358 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 58.1788 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -173.709 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 59.0093 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -178.1761 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -50.0639 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 175.8192 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -61.3662 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 66.746 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 159.0304 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 40.9677 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -76.9254 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 55.1859 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -60.4047 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 178.7383 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 176.519 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 60.9284 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -59.9286 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -71.7594 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 172.65 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 51.7931 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -75.416 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 171.7442 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 54.7843 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 56.1306 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 175.8882 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -64.1918 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 179.0919 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -61.1505 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 58.7695 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -63.3686 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 56.389 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 176.309 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 69.7452 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -31.2544 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -35.2151 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 70.6831 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384923 2.081316 0.143975 2 1 0 1.011416 2.391161 -0.830705 3 1 0 0.934936 2.717955 0.905314 4 1 0 2.462740 2.227967 0.161147 5 6 0 1.055807 0.629157 0.415831 6 1 0 1.575092 0.271735 1.307789 7 6 0 -0.437042 0.364308 0.594385 8 1 0 -0.750988 0.898549 1.494977 9 6 0 -1.325665 0.759126 -0.574586 10 1 0 -0.969541 0.271325 -1.480878 11 1 0 -1.204630 1.833206 -0.723859 12 6 0 -2.795644 0.438849 -0.339602 13 1 0 -3.161102 0.909103 0.575018 14 1 0 -3.400931 0.803312 -1.168379 15 1 0 -2.955163 -0.634044 -0.251757 16 8 0 1.600309 -0.113353 -0.699309 17 8 0 1.776194 -1.416598 -0.355974 18 1 0 0.674169 -1.824381 -0.261701 19 8 0 -0.644961 -1.015239 0.995639 20 8 0 -0.481414 -1.858366 -0.058572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088812 0.000000 3 H 1.089695 1.768165 0.000000 4 H 1.087884 1.765430 1.768632 0.000000 5 C 1.513601 2.158815 2.148786 2.144882 0.000000 6 H 2.159910 3.063144 2.560425 2.435067 1.092243 7 C 2.543726 2.870025 2.742017 3.474141 1.526639 8 H 2.790387 3.277614 2.549565 3.724850 2.121707 9 C 3.100291 2.862007 3.337280 4.129263 2.582486 10 H 3.385220 2.973318 3.912409 4.278463 2.797782 11 H 2.742349 2.287704 2.831030 3.793241 2.803249 12 C 4.517597 4.306554 4.545478 5.576943 3.929449 13 H 4.714469 4.645692 4.489829 5.791225 4.229188 14 H 5.124448 4.701499 5.173568 6.178990 4.733135 15 H 5.134795 5.022031 5.263799 6.141276 4.257844 16 O 2.360951 2.576170 3.321723 2.639309 1.446146 17 O 3.555059 3.912708 4.403759 3.744544 2.302119 18 H 3.990515 4.267118 4.697099 4.449642 2.573819 19 O 3.799265 4.205078 4.054747 4.568651 2.435740 20 O 4.364095 4.569815 4.886495 5.041273 2.962410 6 7 8 9 10 6 H 0.000000 7 C 2.136867 0.000000 8 H 2.416316 1.093179 0.000000 9 C 3.492174 1.520535 2.152390 0.000000 10 H 3.775158 2.144509 3.049080 1.089100 0.000000 11 H 3.780561 2.117692 2.450022 1.091137 1.751518 12 C 4.673880 2.537891 2.785250 1.522705 2.159914 13 H 4.834741 2.778070 2.579744 2.170924 3.071874 14 H 5.583438 3.476305 3.758288 2.158997 2.508451 15 H 4.876046 2.837885 3.202859 2.168041 2.504621 16 O 2.043861 2.460204 3.371562 3.055830 2.713476 17 O 2.378868 2.995534 3.895198 3.795141 3.413730 18 H 2.769235 2.599622 3.539963 3.282034 2.929191 19 O 2.585029 1.451684 1.980698 2.465226 2.809580 20 O 3.260903 2.317024 3.175966 2.798266 2.607069 11 12 13 14 15 11 H 0.000000 12 C 2.150165 0.000000 13 H 2.523654 1.091434 0.000000 14 H 2.466175 1.089071 1.762993 0.000000 15 H 3.061791 1.088238 1.762745 1.762071 0.000000 16 O 3.414290 4.445078 5.033920 5.106143 4.606923 17 O 4.425141 4.934030 5.536472 5.691276 4.796768 18 H 4.137804 4.143414 4.783444 4.932877 3.819562 19 O 3.373951 2.919362 3.195462 3.947844 2.652987 20 O 3.820124 3.272894 3.903978 4.103630 2.766897 16 17 18 19 20 16 O 0.000000 17 O 1.359140 0.000000 18 H 1.994205 1.178827 0.000000 19 O 2.954232 2.801774 1.993921 0.000000 20 O 2.790910 2.319568 1.173792 1.359769 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409643 2.064731 0.150078 2 1 0 1.038947 2.382059 -0.823267 3 1 0 0.965142 2.701944 0.914154 4 1 0 2.488695 2.201913 0.167955 5 6 0 1.067867 0.614323 0.415586 6 1 0 1.583930 0.248512 1.306011 7 6 0 -0.427251 0.361711 0.592892 8 1 0 -0.736623 0.894738 1.495782 9 6 0 -1.312284 0.769339 -0.574404 10 1 0 -0.960330 0.282406 -1.482790 11 1 0 -1.181885 1.842964 -0.718991 12 6 0 -2.785020 0.460856 -0.340909 13 1 0 -3.146460 0.930288 0.575728 14 1 0 -3.387027 0.834182 -1.168128 15 1 0 -2.953885 -0.610979 -0.257747 16 8 0 1.605993 -0.128038 -0.702743 17 8 0 1.770487 -1.434248 -0.365076 18 1 0 0.664944 -1.832824 -0.272649 19 8 0 -0.647216 -1.017707 0.988121 20 8 0 -0.490911 -1.857628 -0.069742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0515268 1.4545958 1.0135911 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 522.9125026651 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 522.9000480258 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts05.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 = 0.7584 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830958815 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.88870432D+02 **** Warning!!: The largest beta MO coefficient is 0.85622248D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D+02 6.92D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D+01 4.89D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.98D+00 2.28D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.82D-02 3.23D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 6.85D-04 5.43D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.73D-06 2.68D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-07 2.74D-05. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-09 2.92D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-11 3.13D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-13 2.26D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.46D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 96.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35095 -19.35001 -19.32976 -19.32904 -10.36484 Alpha occ. eigenvalues -- -10.36314 -10.30160 -10.29805 -10.28080 -1.29327 Alpha occ. eigenvalues -- -1.26630 -1.03777 -0.98199 -0.90399 -0.86655 Alpha occ. eigenvalues -- -0.79803 -0.73848 -0.68702 -0.67210 -0.61529 Alpha occ. eigenvalues -- -0.60927 -0.60567 -0.56239 -0.54798 -0.54572 Alpha occ. eigenvalues -- -0.51692 -0.50242 -0.50128 -0.48610 -0.47596 Alpha occ. eigenvalues -- -0.45865 -0.43778 -0.43439 -0.38987 -0.38648 Alpha occ. eigenvalues -- -0.37429 -0.36576 Alpha virt. eigenvalues -- 0.02549 0.03348 0.03631 0.04429 0.05347 Alpha virt. eigenvalues -- 0.05551 0.05815 0.06247 0.06884 0.07965 Alpha virt. eigenvalues -- 0.08198 0.09805 0.10506 0.10652 0.11054 Alpha virt. eigenvalues -- 0.11388 0.11841 0.12218 0.12942 0.13437 Alpha virt. eigenvalues -- 0.13655 0.13691 0.14577 0.14704 0.15186 Alpha virt. eigenvalues -- 0.15605 0.15851 0.16154 0.16996 0.17530 Alpha virt. eigenvalues -- 0.18289 0.18770 0.19875 0.20305 0.20816 Alpha virt. eigenvalues -- 0.21267 0.21609 0.22097 0.22521 0.22992 Alpha virt. eigenvalues -- 0.23486 0.23843 0.24036 0.24535 0.25628 Alpha virt. eigenvalues -- 0.26123 0.26975 0.27032 0.28056 0.28332 Alpha virt. eigenvalues -- 0.28495 0.29154 0.29833 0.29957 0.30426 Alpha virt. eigenvalues -- 0.31203 0.31450 0.31997 0.32557 0.33367 Alpha virt. eigenvalues -- 0.33910 0.34286 0.34752 0.34980 0.35584 Alpha virt. eigenvalues -- 0.35982 0.36831 0.37181 0.37514 0.38192 Alpha virt. eigenvalues -- 0.38250 0.38963 0.39211 0.39778 0.40048 Alpha virt. eigenvalues -- 0.41161 0.41475 0.42024 0.42483 0.42654 Alpha virt. eigenvalues -- 0.43080 0.43730 0.44010 0.44425 0.45280 Alpha virt. eigenvalues -- 0.45532 0.45749 0.46374 0.46745 0.47756 Alpha virt. eigenvalues -- 0.48132 0.48144 0.48733 0.49970 0.50244 Alpha virt. eigenvalues -- 0.51240 0.52016 0.52313 0.52454 0.53103 Alpha virt. eigenvalues -- 0.53290 0.53910 0.54105 0.55019 0.55416 Alpha virt. eigenvalues -- 0.55623 0.56606 0.57022 0.57246 0.58286 Alpha virt. eigenvalues -- 0.58880 0.59449 0.59761 0.61366 0.61846 Alpha virt. eigenvalues -- 0.62124 0.62428 0.62678 0.64160 0.64940 Alpha virt. eigenvalues -- 0.65117 0.66159 0.67478 0.67684 0.68980 Alpha virt. eigenvalues -- 0.70487 0.71720 0.72165 0.72466 0.73604 Alpha virt. eigenvalues -- 0.74074 0.74776 0.75575 0.76271 0.76673 Alpha virt. eigenvalues -- 0.77779 0.78686 0.79238 0.79829 0.80503 Alpha virt. eigenvalues -- 0.81191 0.81343 0.81808 0.82863 0.83614 Alpha virt. eigenvalues -- 0.84303 0.84753 0.85539 0.85801 0.86082 Alpha virt. eigenvalues -- 0.87154 0.87913 0.88233 0.89030 0.89589 Alpha virt. eigenvalues -- 0.90455 0.90496 0.90845 0.92112 0.92577 Alpha virt. eigenvalues -- 0.93065 0.93434 0.93881 0.94896 0.96003 Alpha virt. eigenvalues -- 0.96475 0.97137 0.98337 0.99423 0.99675 Alpha virt. eigenvalues -- 1.00315 1.00713 1.01590 1.01972 1.02637 Alpha virt. eigenvalues -- 1.03542 1.03811 1.04459 1.04828 1.05977 Alpha virt. eigenvalues -- 1.06352 1.07271 1.07779 1.08110 1.09620 Alpha virt. eigenvalues -- 1.10070 1.10487 1.10818 1.11603 1.12538 Alpha virt. eigenvalues -- 1.12900 1.13551 1.14462 1.14853 1.15825 Alpha virt. eigenvalues -- 1.16862 1.17705 1.18212 1.18826 1.19462 Alpha virt. eigenvalues -- 1.19743 1.21275 1.21642 1.22335 1.23765 Alpha virt. eigenvalues -- 1.24736 1.24903 1.25450 1.26659 1.27076 Alpha virt. eigenvalues -- 1.27890 1.28425 1.29055 1.30033 1.30809 Alpha virt. eigenvalues -- 1.32058 1.33320 1.33402 1.34101 1.35178 Alpha virt. eigenvalues -- 1.35989 1.36914 1.37365 1.37801 1.39387 Alpha virt. eigenvalues -- 1.40161 1.41219 1.41840 1.42191 1.44333 Alpha virt. eigenvalues -- 1.45241 1.45515 1.46707 1.46929 1.47669 Alpha virt. eigenvalues -- 1.49173 1.50454 1.50802 1.51374 1.51980 Alpha virt. eigenvalues -- 1.52272 1.52929 1.53886 1.54640 1.55451 Alpha virt. eigenvalues -- 1.56611 1.57148 1.57504 1.58006 1.59157 Alpha virt. eigenvalues -- 1.59497 1.59800 1.61010 1.61512 1.62173 Alpha virt. eigenvalues -- 1.62624 1.63080 1.63772 1.63931 1.66183 Alpha virt. eigenvalues -- 1.67438 1.68178 1.68830 1.69288 1.70063 Alpha virt. eigenvalues -- 1.70844 1.71489 1.72037 1.72995 1.74760 Alpha virt. eigenvalues -- 1.74999 1.75743 1.76252 1.77335 1.78162 Alpha virt. eigenvalues -- 1.78484 1.79381 1.80630 1.81003 1.81756 Alpha virt. eigenvalues -- 1.82676 1.83291 1.83974 1.84369 1.86456 Alpha virt. eigenvalues -- 1.86628 1.87512 1.87999 1.89332 1.89719 Alpha virt. eigenvalues -- 1.91095 1.91846 1.92701 1.93463 1.94846 Alpha virt. eigenvalues -- 1.96199 1.97293 1.98775 1.99683 2.00568 Alpha virt. eigenvalues -- 2.01483 2.03476 2.04535 2.05475 2.06272 Alpha virt. eigenvalues -- 2.06716 2.08424 2.10672 2.11415 2.12371 Alpha virt. eigenvalues -- 2.12883 2.13473 2.14870 2.15431 2.16615 Alpha virt. eigenvalues -- 2.17545 2.18921 2.19928 2.20652 2.21346 Alpha virt. eigenvalues -- 2.23143 2.23744 2.25090 2.25571 2.27653 Alpha virt. eigenvalues -- 2.28427 2.28704 2.29416 2.31749 2.33653 Alpha virt. eigenvalues -- 2.34311 2.35833 2.37727 2.38407 2.39578 Alpha virt. eigenvalues -- 2.40452 2.41660 2.43385 2.45058 2.46491 Alpha virt. eigenvalues -- 2.47544 2.48676 2.50970 2.51473 2.55977 Alpha virt. eigenvalues -- 2.56382 2.59264 2.60048 2.63090 2.63356 Alpha virt. eigenvalues -- 2.64884 2.66055 2.67957 2.69745 2.70151 Alpha virt. eigenvalues -- 2.72489 2.74116 2.76132 2.76900 2.77185 Alpha virt. eigenvalues -- 2.80209 2.82051 2.83886 2.84281 2.86349 Alpha virt. eigenvalues -- 2.87700 2.91907 2.93477 2.94624 2.96189 Alpha virt. eigenvalues -- 3.00336 3.01940 3.02285 3.03008 3.05714 Alpha virt. eigenvalues -- 3.07072 3.09350 3.12512 3.14509 3.15119 Alpha virt. eigenvalues -- 3.17962 3.18558 3.19541 3.21697 3.23302 Alpha virt. eigenvalues -- 3.24176 3.24971 3.25558 3.28497 3.29740 Alpha virt. eigenvalues -- 3.29923 3.31828 3.33745 3.35310 3.37168 Alpha virt. eigenvalues -- 3.38509 3.38985 3.40460 3.41074 3.41898 Alpha virt. eigenvalues -- 3.44758 3.45140 3.47871 3.48521 3.49430 Alpha virt. eigenvalues -- 3.50991 3.51662 3.52909 3.53772 3.54740 Alpha virt. eigenvalues -- 3.56736 3.57259 3.59465 3.60060 3.62730 Alpha virt. eigenvalues -- 3.63142 3.64139 3.65013 3.66148 3.67569 Alpha virt. eigenvalues -- 3.69086 3.70447 3.71267 3.74019 3.74436 Alpha virt. eigenvalues -- 3.75595 3.76380 3.76744 3.79179 3.79729 Alpha virt. eigenvalues -- 3.80246 3.81577 3.83760 3.85149 3.87448 Alpha virt. eigenvalues -- 3.89619 3.90343 3.92529 3.94019 3.94440 Alpha virt. eigenvalues -- 3.96511 3.97725 3.99733 4.00200 4.02392 Alpha virt. eigenvalues -- 4.03001 4.03767 4.04752 4.06364 4.07192 Alpha virt. eigenvalues -- 4.07478 4.08332 4.11359 4.12121 4.12968 Alpha virt. eigenvalues -- 4.13681 4.15030 4.16111 4.17246 4.18229 Alpha virt. eigenvalues -- 4.19673 4.22094 4.23597 4.25411 4.26268 Alpha virt. eigenvalues -- 4.28878 4.29474 4.32200 4.32763 4.35872 Alpha virt. eigenvalues -- 4.37372 4.38088 4.39552 4.40923 4.42723 Alpha virt. eigenvalues -- 4.43475 4.46036 4.46904 4.47804 4.49749 Alpha virt. eigenvalues -- 4.50677 4.53906 4.55254 4.55920 4.59939 Alpha virt. eigenvalues -- 4.60293 4.61556 4.62021 4.63300 4.64459 Alpha virt. eigenvalues -- 4.65794 4.66310 4.67982 4.68998 4.71735 Alpha virt. eigenvalues -- 4.73285 4.75311 4.77618 4.78909 4.80486 Alpha virt. eigenvalues -- 4.82903 4.85324 4.87619 4.88795 4.90691 Alpha virt. eigenvalues -- 4.92603 4.93830 4.96001 4.97476 4.97916 Alpha virt. eigenvalues -- 5.00262 5.01129 5.02176 5.03804 5.05454 Alpha virt. eigenvalues -- 5.07131 5.08272 5.09518 5.10720 5.12001 Alpha virt. eigenvalues -- 5.13624 5.15296 5.16063 5.17536 5.19837 Alpha virt. eigenvalues -- 5.21369 5.22841 5.24103 5.25252 5.30172 Alpha virt. eigenvalues -- 5.31403 5.33281 5.34248 5.37304 5.38415 Alpha virt. eigenvalues -- 5.39348 5.44166 5.44727 5.47764 5.50049 Alpha virt. eigenvalues -- 5.51353 5.52689 5.57437 5.59187 5.61883 Alpha virt. eigenvalues -- 5.64635 5.67046 5.70730 5.72416 5.75290 Alpha virt. eigenvalues -- 5.76653 5.77910 5.80383 5.86688 5.91208 Alpha virt. eigenvalues -- 5.92569 5.93280 5.96112 5.97216 5.98582 Alpha virt. eigenvalues -- 5.99752 6.04291 6.05645 6.08423 6.19902 Alpha virt. eigenvalues -- 6.20927 6.23484 6.26371 6.28711 6.33352 Alpha virt. eigenvalues -- 6.39407 6.39983 6.42442 6.43613 6.46976 Alpha virt. eigenvalues -- 6.51190 6.52197 6.52759 6.56068 6.57363 Alpha virt. eigenvalues -- 6.60517 6.61936 6.66473 6.69584 6.70299 Alpha virt. eigenvalues -- 6.71002 6.74027 6.74694 6.77953 6.87292 Alpha virt. eigenvalues -- 6.90929 6.95159 6.95856 6.98518 7.00205 Alpha virt. eigenvalues -- 7.03809 7.05022 7.06419 7.08834 7.10663 Alpha virt. eigenvalues -- 7.12096 7.13101 7.14605 7.17417 7.19977 Alpha virt. eigenvalues -- 7.30569 7.34794 7.39077 7.41841 7.47512 Alpha virt. eigenvalues -- 7.50598 7.51327 7.59967 7.81426 7.81885 Alpha virt. eigenvalues -- 7.95634 7.97785 8.10340 8.40724 8.43685 Alpha virt. eigenvalues -- 8.62529 14.19401 14.82116 15.37721 15.68639 Alpha virt. eigenvalues -- 17.43859 17.58292 17.73416 18.15715 19.18021 Beta occ. eigenvalues -- -19.34698 -19.34595 -19.31982 -19.31928 -10.36487 Beta occ. eigenvalues -- -10.36317 -10.30162 -10.29798 -10.28080 -1.27760 Beta occ. eigenvalues -- -1.25058 -1.02176 -0.96107 -0.89903 -0.86343 Beta occ. eigenvalues -- -0.79522 -0.73656 -0.68209 -0.65357 -0.60584 Beta occ. eigenvalues -- -0.60291 -0.59295 -0.55777 -0.53202 -0.52546 Beta occ. eigenvalues -- -0.50591 -0.49912 -0.48678 -0.47891 -0.46970 Beta occ. eigenvalues -- -0.45307 -0.43390 -0.43300 -0.37793 -0.37347 Beta occ. eigenvalues -- -0.33325 Beta virt. eigenvalues -- -0.10211 0.02542 0.03349 0.03620 0.04433 Beta virt. eigenvalues -- 0.05340 0.05545 0.05836 0.06254 0.06891 Beta virt. eigenvalues -- 0.07951 0.08205 0.09842 0.10610 0.10672 Beta virt. eigenvalues -- 0.11100 0.11457 0.11902 0.12371 0.12961 Beta virt. eigenvalues -- 0.13500 0.13917 0.13998 0.14596 0.14778 Beta virt. eigenvalues -- 0.15207 0.15706 0.15897 0.16165 0.17126 Beta virt. eigenvalues -- 0.17589 0.18402 0.18903 0.19918 0.20411 Beta virt. eigenvalues -- 0.20986 0.21402 0.21747 0.22087 0.22639 Beta virt. eigenvalues -- 0.23071 0.23533 0.23913 0.24073 0.24568 Beta virt. eigenvalues -- 0.25691 0.26197 0.27003 0.27085 0.28145 Beta virt. eigenvalues -- 0.28337 0.28518 0.29228 0.29893 0.29998 Beta virt. eigenvalues -- 0.30460 0.31218 0.31523 0.32005 0.32580 Beta virt. eigenvalues -- 0.33416 0.33932 0.34338 0.34768 0.35077 Beta virt. eigenvalues -- 0.35619 0.36033 0.36852 0.37271 0.37539 Beta virt. eigenvalues -- 0.38252 0.38329 0.39010 0.39255 0.39829 Beta virt. eigenvalues -- 0.40573 0.41300 0.41556 0.42059 0.42518 Beta virt. eigenvalues -- 0.42752 0.43348 0.43779 0.44067 0.44455 Beta virt. eigenvalues -- 0.45313 0.45578 0.45772 0.46424 0.46827 Beta virt. eigenvalues -- 0.47803 0.48156 0.48326 0.48762 0.50005 Beta virt. eigenvalues -- 0.50419 0.51353 0.52250 0.52349 0.52658 Beta virt. eigenvalues -- 0.53133 0.53347 0.53945 0.54127 0.55059 Beta virt. eigenvalues -- 0.55496 0.55669 0.56647 0.57075 0.57279 Beta virt. eigenvalues -- 0.58326 0.58915 0.59490 0.59837 0.61437 Beta virt. eigenvalues -- 0.61875 0.62178 0.62471 0.62715 0.64191 Beta virt. eigenvalues -- 0.65008 0.65199 0.66209 0.67537 0.67731 Beta virt. eigenvalues -- 0.69034 0.70547 0.71760 0.72208 0.72518 Beta virt. eigenvalues -- 0.73670 0.74094 0.74844 0.75667 0.76310 Beta virt. eigenvalues -- 0.76753 0.77805 0.78743 0.79299 0.79873 Beta virt. eigenvalues -- 0.80537 0.81250 0.81369 0.81843 0.82926 Beta virt. eigenvalues -- 0.83686 0.84327 0.84782 0.85579 0.85868 Beta virt. eigenvalues -- 0.86117 0.87200 0.88005 0.88292 0.89113 Beta virt. eigenvalues -- 0.89612 0.90480 0.90610 0.90894 0.92231 Beta virt. eigenvalues -- 0.92643 0.93124 0.93490 0.93961 0.95075 Beta virt. eigenvalues -- 0.96022 0.96634 0.97200 0.98431 0.99550 Beta virt. eigenvalues -- 0.99724 1.00417 1.00840 1.01660 1.02018 Beta virt. eigenvalues -- 1.02686 1.03567 1.03884 1.04522 1.04874 Beta virt. eigenvalues -- 1.06158 1.06481 1.07437 1.07813 1.08137 Beta virt. eigenvalues -- 1.09641 1.10107 1.10521 1.10872 1.11646 Beta virt. eigenvalues -- 1.12587 1.12957 1.13601 1.14508 1.14901 Beta virt. eigenvalues -- 1.15887 1.16905 1.17759 1.18292 1.18856 Beta virt. eigenvalues -- 1.19508 1.19767 1.21304 1.21688 1.22363 Beta virt. eigenvalues -- 1.23865 1.24790 1.25004 1.25504 1.26722 Beta virt. eigenvalues -- 1.27151 1.27910 1.28482 1.29249 1.30139 Beta virt. eigenvalues -- 1.30854 1.32164 1.33432 1.33500 1.34156 Beta virt. eigenvalues -- 1.35211 1.36084 1.37032 1.37431 1.37840 Beta virt. eigenvalues -- 1.39458 1.40220 1.41334 1.41884 1.42219 Beta virt. eigenvalues -- 1.44447 1.45322 1.45631 1.46808 1.47082 Beta virt. eigenvalues -- 1.47726 1.49248 1.50510 1.50848 1.51533 Beta virt. eigenvalues -- 1.52037 1.52325 1.53045 1.53938 1.54739 Beta virt. eigenvalues -- 1.55518 1.56651 1.57165 1.57611 1.58073 Beta virt. eigenvalues -- 1.59221 1.59516 1.59850 1.61065 1.61581 Beta virt. eigenvalues -- 1.62223 1.62675 1.63126 1.63833 1.64000 Beta virt. eigenvalues -- 1.66275 1.67469 1.68254 1.68881 1.69356 Beta virt. eigenvalues -- 1.70236 1.70897 1.71515 1.72100 1.73072 Beta virt. eigenvalues -- 1.74887 1.75056 1.75823 1.76334 1.77491 Beta virt. eigenvalues -- 1.78353 1.78566 1.79485 1.80764 1.81052 Beta virt. eigenvalues -- 1.81949 1.82923 1.83423 1.84099 1.84471 Beta virt. eigenvalues -- 1.86537 1.86930 1.87619 1.88078 1.89511 Beta virt. eigenvalues -- 1.89809 1.91137 1.91944 1.92797 1.93634 Beta virt. eigenvalues -- 1.94974 1.96365 1.97399 1.98815 1.99801 Beta virt. eigenvalues -- 2.00690 2.01612 2.03676 2.04688 2.05627 Beta virt. eigenvalues -- 2.06397 2.06796 2.08509 2.10774 2.11574 Beta virt. eigenvalues -- 2.12498 2.12934 2.13640 2.15039 2.15578 Beta virt. eigenvalues -- 2.16771 2.17712 2.19178 2.20175 2.21009 Beta virt. eigenvalues -- 2.21630 2.23313 2.23932 2.25262 2.25737 Beta virt. eigenvalues -- 2.27843 2.28673 2.28860 2.29673 2.32074 Beta virt. eigenvalues -- 2.33924 2.34526 2.36045 2.37907 2.38646 Beta virt. eigenvalues -- 2.39740 2.41079 2.41931 2.43811 2.45334 Beta virt. eigenvalues -- 2.46794 2.47841 2.48887 2.51263 2.51773 Beta virt. eigenvalues -- 2.56327 2.56659 2.59494 2.60464 2.63423 Beta virt. eigenvalues -- 2.63739 2.65442 2.66411 2.68341 2.70166 Beta virt. eigenvalues -- 2.70417 2.73002 2.74373 2.76426 2.77327 Beta virt. eigenvalues -- 2.77563 2.80427 2.82442 2.84273 2.84532 Beta virt. eigenvalues -- 2.86613 2.88012 2.92479 2.93822 2.94951 Beta virt. eigenvalues -- 2.96475 3.00629 3.02263 3.02654 3.03273 Beta virt. eigenvalues -- 3.06008 3.07339 3.09711 3.12899 3.14810 Beta virt. eigenvalues -- 3.15574 3.18216 3.18864 3.19706 3.22080 Beta virt. eigenvalues -- 3.23553 3.24362 3.25238 3.25807 3.28736 Beta virt. eigenvalues -- 3.30018 3.30103 3.31926 3.33996 3.35423 Beta virt. eigenvalues -- 3.37321 3.38667 3.39046 3.40969 3.41361 Beta virt. eigenvalues -- 3.42097 3.44823 3.45204 3.47990 3.48666 Beta virt. eigenvalues -- 3.49513 3.51079 3.51735 3.53049 3.53850 Beta virt. eigenvalues -- 3.54828 3.56804 3.57350 3.59589 3.60197 Beta virt. eigenvalues -- 3.62818 3.63179 3.64191 3.65051 3.66246 Beta virt. eigenvalues -- 3.67608 3.69140 3.70490 3.71315 3.74093 Beta virt. eigenvalues -- 3.74466 3.75632 3.76418 3.76764 3.79210 Beta virt. eigenvalues -- 3.79800 3.80351 3.81620 3.83816 3.85172 Beta virt. eigenvalues -- 3.87490 3.89675 3.90383 3.92566 3.94049 Beta virt. eigenvalues -- 3.94571 3.96566 3.97766 3.99765 4.00217 Beta virt. eigenvalues -- 4.02435 4.03057 4.03817 4.04793 4.06387 Beta virt. eigenvalues -- 4.07206 4.07547 4.08316 4.11407 4.12195 Beta virt. eigenvalues -- 4.13025 4.13705 4.15092 4.16099 4.17262 Beta virt. eigenvalues -- 4.18285 4.19648 4.22083 4.23622 4.25459 Beta virt. eigenvalues -- 4.26248 4.28977 4.29525 4.32290 4.32748 Beta virt. eigenvalues -- 4.36016 4.37426 4.38180 4.39602 4.41705 Beta virt. eigenvalues -- 4.43071 4.43507 4.46170 4.47321 4.47890 Beta virt. eigenvalues -- 4.49886 4.51117 4.53962 4.55349 4.56077 Beta virt. eigenvalues -- 4.60035 4.60423 4.61572 4.62106 4.63455 Beta virt. eigenvalues -- 4.64779 4.65945 4.66650 4.68055 4.69246 Beta virt. eigenvalues -- 4.72002 4.73523 4.75492 4.77766 4.78908 Beta virt. eigenvalues -- 4.80571 4.83075 4.85594 4.87777 4.88976 Beta virt. eigenvalues -- 4.90761 4.92683 4.93907 4.96083 4.97633 Beta virt. eigenvalues -- 4.97981 5.00420 5.01125 5.02243 5.03968 Beta virt. eigenvalues -- 5.05529 5.07258 5.08390 5.09793 5.10748 Beta virt. eigenvalues -- 5.12208 5.13779 5.15456 5.16157 5.17640 Beta virt. eigenvalues -- 5.19883 5.21416 5.22904 5.24315 5.25430 Beta virt. eigenvalues -- 5.30212 5.31512 5.33359 5.34340 5.37399 Beta virt. eigenvalues -- 5.38457 5.39414 5.44227 5.44752 5.47856 Beta virt. eigenvalues -- 5.50122 5.51445 5.52708 5.57486 5.59241 Beta virt. eigenvalues -- 5.61934 5.64789 5.67134 5.70896 5.72716 Beta virt. eigenvalues -- 5.76096 5.77497 5.78622 5.80770 5.86925 Beta virt. eigenvalues -- 5.91415 5.92696 5.93388 5.96312 5.97461 Beta virt. eigenvalues -- 5.98771 5.99829 6.04704 6.05958 6.08676 Beta virt. eigenvalues -- 6.20819 6.21658 6.24294 6.27109 6.29722 Beta virt. eigenvalues -- 6.34042 6.39913 6.40665 6.43868 6.44335 Beta virt. eigenvalues -- 6.47575 6.51884 6.52747 6.53322 6.56758 Beta virt. eigenvalues -- 6.58237 6.60739 6.63118 6.67560 6.70235 Beta virt. eigenvalues -- 6.70896 6.71785 6.74838 6.75662 6.79156 Beta virt. eigenvalues -- 6.89392 6.92656 6.96144 6.98057 6.99808 Beta virt. eigenvalues -- 7.01922 7.05620 7.07195 7.08241 7.10494 Beta virt. eigenvalues -- 7.11575 7.12879 7.14151 7.15741 7.18907 Beta virt. eigenvalues -- 7.21793 7.32745 7.36278 7.40672 7.43261 Beta virt. eigenvalues -- 7.49068 7.52184 7.53532 7.61962 7.82212 Beta virt. eigenvalues -- 7.82562 7.96913 7.99052 8.12647 8.41337 Beta virt. eigenvalues -- 8.44241 8.64672 14.20752 14.83305 15.38336 Beta virt. eigenvalues -- 15.69277 17.43863 17.58301 17.73426 18.15722 Beta virt. eigenvalues -- 19.18036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.260739 0.300946 0.351692 0.573939 -0.370821 -0.231331 2 H 0.300946 0.437112 -0.008398 -0.031693 0.054056 0.000835 3 H 0.351692 -0.008398 0.343182 -0.006373 0.021942 0.009487 4 H 0.573939 -0.031693 -0.006373 0.474823 -0.149377 -0.052811 5 C -0.370821 0.054056 0.021942 -0.149377 6.228640 0.530858 6 H -0.231331 0.000835 0.009487 -0.052811 0.530858 0.705215 7 C 0.099029 -0.068997 0.002123 0.030596 -0.399381 -0.140161 8 H 0.037584 -0.003389 -0.013802 0.009342 -0.215967 -0.111596 9 C -0.025118 0.013861 -0.001264 0.004546 0.042088 0.008042 10 H 0.011425 0.002755 -0.000837 0.001589 -0.081856 -0.003591 11 H -0.021789 -0.019695 -0.001307 0.000286 0.010913 0.006116 12 C 0.004878 -0.000865 0.001331 -0.000758 -0.008145 0.002243 13 H 0.001403 0.000208 0.000314 -0.000108 0.002140 0.000458 14 H 0.000606 -0.000331 0.000231 0.000014 0.000642 -0.000114 15 H -0.000717 -0.000177 -0.000210 -0.000080 0.004071 0.000046 16 O 0.070739 0.024225 -0.007643 0.025866 -0.101607 -0.143398 17 O -0.006999 -0.005797 0.002360 -0.001784 -0.095056 -0.002473 18 H 0.011166 -0.001388 0.000096 0.001118 -0.026811 -0.014258 19 O 0.001131 0.006095 0.002077 -0.003244 0.119873 0.033171 20 O 0.001029 -0.001773 0.000840 -0.000890 0.095966 0.013015 7 8 9 10 11 12 1 C 0.099029 0.037584 -0.025118 0.011425 -0.021789 0.004878 2 H -0.068997 -0.003389 0.013861 0.002755 -0.019695 -0.000865 3 H 0.002123 -0.013802 -0.001264 -0.000837 -0.001307 0.001331 4 H 0.030596 0.009342 0.004546 0.001589 0.000286 -0.000758 5 C -0.399381 -0.215967 0.042088 -0.081856 0.010913 -0.008145 6 H -0.140161 -0.111596 0.008042 -0.003591 0.006116 0.002243 7 C 6.483578 0.039619 -0.178345 0.015078 -0.042226 0.042062 8 H 0.039619 0.865401 -0.055229 0.015454 0.024447 -0.039911 9 C -0.178345 -0.055229 5.892006 0.429409 0.307746 -0.064157 10 H 0.015078 0.015454 0.429409 0.465561 -0.030723 -0.043270 11 H -0.042226 0.024447 0.307746 -0.030723 0.504291 -0.072908 12 C 0.042062 -0.039911 -0.064157 -0.043270 -0.072908 6.043809 13 H 0.001782 -0.017260 0.029583 0.000244 -0.004080 0.391071 14 H -0.012167 0.001902 -0.036793 0.003251 -0.015626 0.451549 15 H -0.014184 -0.002158 0.002960 -0.014246 0.006736 0.367565 16 O 0.068992 0.015867 -0.003592 0.002121 -0.001369 -0.001549 17 O 0.020158 -0.002072 0.008885 0.006390 0.001735 -0.001457 18 H -0.007637 0.015828 0.017564 -0.001381 -0.000509 -0.000476 19 O -0.345231 0.015934 0.008692 -0.007116 -0.009233 0.002239 20 O -0.154570 -0.010711 -0.058958 0.007048 0.007686 0.011870 13 14 15 16 17 18 1 C 0.001403 0.000606 -0.000717 0.070739 -0.006999 0.011166 2 H 0.000208 -0.000331 -0.000177 0.024225 -0.005797 -0.001388 3 H 0.000314 0.000231 -0.000210 -0.007643 0.002360 0.000096 4 H -0.000108 0.000014 -0.000080 0.025866 -0.001784 0.001118 5 C 0.002140 0.000642 0.004071 -0.101607 -0.095056 -0.026811 6 H 0.000458 -0.000114 0.000046 -0.143398 -0.002473 -0.014258 7 C 0.001782 -0.012167 -0.014184 0.068992 0.020158 -0.007637 8 H -0.017260 0.001902 -0.002158 0.015867 -0.002072 0.015828 9 C 0.029583 -0.036793 0.002960 -0.003592 0.008885 0.017564 10 H 0.000244 0.003251 -0.014246 0.002121 0.006390 -0.001381 11 H -0.004080 -0.015626 0.006736 -0.001369 0.001735 -0.000509 12 C 0.391071 0.451549 0.367565 -0.001549 -0.001457 -0.000476 13 H 0.358027 -0.003870 0.005597 -0.000370 0.000174 -0.000574 14 H -0.003870 0.370425 -0.004455 0.000058 0.000196 0.000121 15 H 0.005597 -0.004455 0.338612 0.000401 -0.001450 0.000984 16 O -0.000370 0.000058 0.000401 8.689577 -0.286869 0.011057 17 O 0.000174 0.000196 -0.001450 -0.286869 8.898463 0.072516 18 H -0.000574 0.000121 0.000984 0.011057 0.072516 0.530314 19 O -0.004967 0.003915 -0.003500 0.004091 0.033420 0.023925 20 O 0.000015 0.003839 0.001815 0.018547 -0.228555 0.047374 19 20 1 C 0.001131 0.001029 2 H 0.006095 -0.001773 3 H 0.002077 0.000840 4 H -0.003244 -0.000890 5 C 0.119873 0.095966 6 H 0.033171 0.013015 7 C -0.345231 -0.154570 8 H 0.015934 -0.010711 9 C 0.008692 -0.058958 10 H -0.007116 0.007048 11 H -0.009233 0.007686 12 C 0.002239 0.011870 13 H -0.004967 0.000015 14 H 0.003915 0.003839 15 H -0.003500 0.001815 16 O 0.004091 0.018547 17 O 0.033420 -0.228555 18 H 0.023925 0.047374 19 O 8.873936 -0.323410 20 O -0.323410 8.977162 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007312 -0.001241 0.002263 -0.002226 0.012954 0.000861 2 H -0.001241 -0.001593 0.000194 0.000201 -0.000091 0.000528 3 H 0.002263 0.000194 -0.000014 -0.000161 -0.001403 -0.000447 4 H -0.002226 0.000201 -0.000161 0.003260 -0.003897 0.000158 5 C 0.012954 -0.000091 -0.001403 -0.003897 0.009138 -0.007086 6 H 0.000861 0.000528 -0.000447 0.000158 -0.007086 0.006049 7 C -0.003941 0.000926 0.000223 -0.000167 -0.012644 0.003426 8 H -0.000696 0.000407 0.000259 -0.000401 0.013932 0.000931 9 C -0.001505 -0.000068 0.000008 0.000145 0.002868 0.000547 10 H 0.000216 0.000111 0.000124 -0.000062 0.004926 -0.000247 11 H -0.000605 0.000523 -0.000425 0.000234 -0.003354 0.000419 12 C -0.000077 0.000157 0.000023 -0.000002 -0.000707 0.000324 13 H 0.000023 0.000013 -0.000005 -0.000006 -0.001195 -0.000002 14 H 0.000047 -0.000019 0.000026 0.000020 0.000657 0.000035 15 H -0.000032 -0.000026 0.000019 -0.000020 0.001735 0.000000 16 O -0.003214 0.000060 -0.000266 0.003349 -0.007594 0.001481 17 O 0.003657 -0.000199 -0.000089 0.000690 -0.011668 -0.001958 18 H -0.002379 0.000070 -0.000043 -0.000314 0.006555 0.001813 19 O 0.000335 -0.000123 -0.000114 0.000403 -0.017715 0.001531 20 O 0.001219 -0.000070 0.000070 -0.000162 0.012651 -0.001839 7 8 9 10 11 12 1 C -0.003941 -0.000696 -0.001505 0.000216 -0.000605 -0.000077 2 H 0.000926 0.000407 -0.000068 0.000111 0.000523 0.000157 3 H 0.000223 0.000259 0.000008 0.000124 -0.000425 0.000023 4 H -0.000167 -0.000401 0.000145 -0.000062 0.000234 -0.000002 5 C -0.012644 0.013932 0.002868 0.004926 -0.003354 -0.000707 6 H 0.003426 0.000931 0.000547 -0.000247 0.000419 0.000324 7 C -0.000955 0.000487 -0.000301 -0.005425 0.006141 0.000509 8 H 0.000487 -0.014566 0.000803 -0.000916 0.000501 -0.001362 9 C -0.000301 0.000803 0.001488 0.005218 -0.006715 0.000293 10 H -0.005425 -0.000916 0.005218 0.002042 -0.006475 0.000487 11 H 0.006141 0.000501 -0.006715 -0.006475 0.011955 -0.001566 12 C 0.000509 -0.001362 0.000293 0.000487 -0.001566 0.003059 13 H -0.000146 0.000011 0.000997 0.000006 0.000307 0.000735 14 H -0.000025 -0.000299 -0.000385 0.000274 -0.001278 -0.000233 15 H -0.001398 -0.000119 -0.000017 0.000497 -0.000656 -0.000982 16 O -0.009957 -0.001360 0.003634 0.000750 -0.000933 -0.000136 17 O 0.018868 -0.000644 -0.001230 -0.001093 0.001193 0.000785 18 H -0.000229 -0.001437 -0.005374 0.000059 0.000014 0.000137 19 O 0.003667 0.002936 -0.002305 0.002067 -0.002129 -0.001668 20 O 0.004838 0.002510 0.002237 -0.002035 0.000977 0.001359 13 14 15 16 17 18 1 C 0.000023 0.000047 -0.000032 -0.003214 0.003657 -0.002379 2 H 0.000013 -0.000019 -0.000026 0.000060 -0.000199 0.000070 3 H -0.000005 0.000026 0.000019 -0.000266 -0.000089 -0.000043 4 H -0.000006 0.000020 -0.000020 0.003349 0.000690 -0.000314 5 C -0.001195 0.000657 0.001735 -0.007594 -0.011668 0.006555 6 H -0.000002 0.000035 0.000000 0.001481 -0.001958 0.001813 7 C -0.000146 -0.000025 -0.001398 -0.009957 0.018868 -0.000229 8 H 0.000011 -0.000299 -0.000119 -0.001360 -0.000644 -0.001437 9 C 0.000997 -0.000385 -0.000017 0.003634 -0.001230 -0.005374 10 H 0.000006 0.000274 0.000497 0.000750 -0.001093 0.000059 11 H 0.000307 -0.001278 -0.000656 -0.000933 0.001193 0.000014 12 C 0.000735 -0.000233 -0.000982 -0.000136 0.000785 0.000137 13 H 0.001387 -0.000646 -0.000934 -0.000033 0.000150 0.000067 14 H -0.000646 0.000959 0.000936 0.000059 -0.000003 0.000024 15 H -0.000934 0.000936 0.000332 0.000130 -0.000809 -0.000149 16 O -0.000033 0.000059 0.000130 0.207214 -0.059285 -0.007543 17 O 0.000150 -0.000003 -0.000809 -0.059285 0.485695 0.034206 18 H 0.000067 0.000024 -0.000149 -0.007543 0.034206 -0.140092 19 O -0.001310 0.000869 0.002913 0.002380 0.016646 -0.009471 20 O 0.000728 -0.001323 -0.003132 0.008237 -0.083973 0.042219 19 20 1 C 0.000335 0.001219 2 H -0.000123 -0.000070 3 H -0.000114 0.000070 4 H 0.000403 -0.000162 5 C -0.017715 0.012651 6 H 0.001531 -0.001839 7 C 0.003667 0.004838 8 H 0.002936 0.002510 9 C -0.002305 0.002237 10 H 0.002067 -0.002035 11 H -0.002129 0.000977 12 C -0.001668 0.001359 13 H -0.001310 0.000728 14 H 0.000869 -0.001323 15 H 0.002913 -0.003132 16 O 0.002380 0.008237 17 O 0.016646 -0.083973 18 H -0.009471 0.042219 19 O 0.207955 -0.063671 20 O -0.063671 0.472822 Mulliken charges and spin densities: 1 2 1 C -1.069529 -0.001655 2 H 0.302411 -0.000240 3 H 0.304161 0.000243 4 H 0.125001 0.001043 5 C 0.337832 -0.001939 6 H 0.390247 0.006522 7 C 0.559881 0.003896 8 H 0.430717 0.000976 9 C -0.341925 0.000338 10 H 0.222696 0.000525 11 H 0.349509 -0.001872 12 C -1.085121 0.001135 13 H 0.240214 0.000144 14 H 0.236609 -0.000306 15 H 0.312390 -0.001709 16 O -0.385144 0.136974 17 O -0.411782 0.400941 18 H 0.320972 -0.081868 19 O -0.431799 0.143193 20 O -0.407339 0.393660 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.337956 -0.000609 5 C 0.728079 0.004583 7 C 0.990599 0.004872 9 C 0.230279 -0.001009 12 C -0.295909 -0.000736 16 O -0.385144 0.136974 17 O -0.411782 0.400941 19 O -0.431799 0.143193 20 O -0.086367 0.311791 APT charges: 1 1 C 0.061553 2 H 0.012978 3 H 0.005598 4 H 0.017018 5 C 0.241322 6 H -0.034898 7 C 0.230773 8 H 0.015271 9 C 0.058399 10 H -0.007333 11 H -0.017038 12 C 0.070866 13 H -0.015837 14 H -0.017448 15 H 0.020613 16 O -0.299317 17 O 0.390702 18 H -0.804042 19 O -0.324658 20 O 0.395480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097146 5 C 0.206424 7 C 0.246043 9 C 0.034028 12 C 0.058193 16 O -0.299317 17 O 0.390702 19 O -0.324658 20 O -0.408562 Electronic spatial extent (au): = 1245.5792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6697 Y= 3.7043 Z= 0.8364 Tot= 3.8561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3379 YY= -55.4021 ZZ= -54.9896 XY= 1.0637 XZ= 2.9765 YZ= 1.6205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7614 YY= 0.1745 ZZ= 0.5869 XY= 1.0637 XZ= 2.9765 YZ= 1.6205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8546 YYY= -7.0815 ZZZ= 0.4253 XYY= 5.7048 XXY= 3.3591 XXZ= 3.4032 XZZ= 1.0219 YZZ= -1.0771 YYZ= -1.0773 XYZ= -1.2814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.2086 YYYY= -556.4718 ZZZZ= -176.8098 XXXY= 13.5582 XXXZ= 4.1671 YYYX= -4.3264 YYYZ= 3.3357 ZZZX= -4.6319 ZZZY= 3.4932 XXYY= -236.8574 XXZZ= -171.1891 YYZZ= -121.2242 XXYZ= -1.8193 YYXZ= -1.1382 ZZXY= -3.7229 N-N= 5.229000480258D+02 E-N=-2.212336288090D+03 KE= 4.949855112807D+02 Exact polarizability: 125.453 8.339 90.002 -10.316 0.133 73.068 Approx polarizability: 109.263 5.311 97.794 -11.311 1.324 87.906 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00172 -1.93778 -0.69145 -0.64638 2 H(1) -0.00004 -0.17527 -0.06254 -0.05846 3 H(1) 0.00004 0.17229 0.06148 0.05747 4 H(1) 0.00033 1.48539 0.53003 0.49547 5 C(13) 0.00410 4.60366 1.64270 1.53562 6 H(1) 0.00173 7.71978 2.75461 2.57504 7 C(13) 0.00419 4.70779 1.67986 1.57035 8 H(1) -0.00039 -1.75932 -0.62777 -0.58684 9 C(13) 0.00240 2.69702 0.96236 0.89963 10 H(1) -0.00009 -0.39634 -0.14142 -0.13220 11 H(1) -0.00001 -0.05471 -0.01952 -0.01825 12 C(13) -0.00044 -0.49000 -0.17484 -0.16345 13 H(1) 0.00010 0.46567 0.16616 0.15533 14 H(1) -0.00002 -0.10259 -0.03661 -0.03422 15 H(1) 0.00001 0.03662 0.01307 0.01221 16 O(17) 0.02184 -13.24214 -4.72512 -4.41710 17 O(17) -0.01475 8.94243 3.19088 2.98287 18 H(1) -0.02933 -131.09199 -46.77688 -43.72758 19 O(17) 0.02103 -12.74588 -4.54805 -4.25157 20 O(17) -0.01662 10.07306 3.59432 3.36001 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000921 0.003931 -0.003010 2 Atom -0.002123 0.004941 -0.002818 3 Atom -0.001532 0.002833 -0.001301 4 Atom -0.001676 0.004133 -0.002458 5 Atom -0.002342 0.005492 -0.003150 6 Atom -0.003222 -0.000532 0.003754 7 Atom -0.001252 0.006452 -0.005200 8 Atom -0.003458 0.006776 -0.003318 9 Atom -0.000407 0.003466 -0.003060 10 Atom -0.000392 0.000937 -0.000545 11 Atom -0.000758 0.003051 -0.002293 12 Atom 0.002182 0.000135 -0.002317 13 Atom 0.001571 0.000299 -0.001870 14 Atom 0.001236 -0.000187 -0.001050 15 Atom 0.006334 -0.002694 -0.003639 16 Atom 0.611614 -0.330219 -0.281395 17 Atom 1.631618 -0.829877 -0.801741 18 Atom 0.182345 -0.086672 -0.095674 19 Atom 0.747997 -0.358305 -0.389692 20 Atom 1.708466 -0.884520 -0.823946 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000169 -0.000506 0.002179 2 Atom -0.000492 -0.000102 -0.000931 3 Atom 0.000106 -0.000082 0.001514 4 Atom 0.002273 0.000406 0.001494 5 Atom 0.004178 -0.003381 0.006189 6 Atom 0.002376 0.000848 0.007788 7 Atom -0.004240 -0.006036 -0.000138 8 Atom -0.001365 -0.001262 0.005317 9 Atom -0.006588 0.004439 -0.006486 10 Atom -0.002923 0.002825 -0.005663 11 Atom -0.002243 0.000363 -0.001304 12 Atom -0.004063 0.001049 -0.000730 13 Atom -0.002855 -0.000356 0.000235 14 Atom -0.001844 0.001029 -0.000774 15 Atom -0.004029 0.001990 -0.000328 16 Atom 0.265410 0.288855 0.107483 17 Atom 0.426612 0.485378 0.077805 18 Atom 0.060418 -0.064430 -0.010205 19 Atom -0.105080 0.180700 -0.039423 20 Atom 0.079744 0.377320 0.009491 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -0.502 -0.179 -0.167 0.1859 -0.2723 0.9441 1 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 0.9826 0.0475 -0.1798 Bcc 0.0046 0.612 0.218 0.204 0.0042 0.9610 0.2764 Baa -0.0030 -1.579 -0.563 -0.527 0.1937 0.1268 0.9728 2 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 0.9788 0.0418 -0.2004 Bcc 0.0051 2.712 0.968 0.905 -0.0660 0.9911 -0.1160 Baa -0.0018 -0.980 -0.350 -0.327 0.3427 -0.2968 0.8913 3 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 0.9393 0.0926 -0.3304 Bcc 0.0033 1.776 0.634 0.593 0.0155 0.9504 0.3106 Baa -0.0028 -1.493 -0.533 -0.498 0.2083 -0.2709 0.9398 4 H(1) Bbb -0.0024 -1.296 -0.463 -0.432 0.9253 -0.2569 -0.2791 Bcc 0.0052 2.789 0.995 0.930 0.3171 0.9277 0.1971 Baa -0.0098 -1.310 -0.468 -0.437 0.5651 -0.4383 0.6990 5 C(13) Bbb 0.0006 0.078 0.028 0.026 0.7979 0.0750 -0.5981 Bcc 0.0092 1.232 0.440 0.411 0.2097 0.8957 0.3921 Baa -0.0070 -3.738 -1.334 -1.247 -0.3640 0.7679 -0.5272 6 H(1) Bbb -0.0030 -1.613 -0.576 -0.538 0.9177 0.1991 -0.3437 Bcc 0.0100 5.351 1.909 1.785 0.1589 0.6089 0.7772 Baa -0.0100 -1.343 -0.479 -0.448 0.6125 0.1643 0.7732 7 C(13) Bbb 0.0012 0.162 0.058 0.054 0.6283 0.4924 -0.6023 Bcc 0.0088 1.181 0.421 0.394 -0.4797 0.8547 0.1984 Baa -0.0058 -3.086 -1.101 -1.029 0.2811 -0.3481 0.8943 8 H(1) Bbb -0.0035 -1.877 -0.670 -0.626 0.9500 0.2333 -0.2077 Bcc 0.0093 4.962 1.771 1.655 -0.1364 0.9080 0.3962 Baa -0.0071 -0.953 -0.340 -0.318 -0.1344 0.4561 0.8797 9 C(13) Bbb -0.0053 -0.710 -0.253 -0.237 0.8390 0.5247 -0.1439 Bcc 0.0124 1.663 0.593 0.555 -0.5273 0.7187 -0.4532 Baa -0.0055 -2.948 -1.052 -0.983 -0.0528 0.6445 0.7628 10 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 0.8964 0.3671 -0.2482 Bcc 0.0079 4.213 1.503 1.405 -0.4400 0.6707 -0.5972 Baa -0.0026 -1.397 -0.498 -0.466 0.1499 0.2777 0.9489 11 H(1) Bbb -0.0017 -0.928 -0.331 -0.310 0.9018 0.3551 -0.2464 Bcc 0.0044 2.325 0.830 0.776 -0.4054 0.8926 -0.1972 Baa -0.0030 -0.408 -0.146 -0.136 0.6249 0.7701 -0.1284 12 C(13) Bbb -0.0025 -0.337 -0.120 -0.113 -0.0454 0.2001 0.9787 Bcc 0.0056 0.745 0.266 0.249 0.7794 -0.6058 0.1600 Baa -0.0020 -1.070 -0.382 -0.357 0.6047 0.7131 0.3548 13 H(1) Bbb -0.0019 -1.006 -0.359 -0.336 -0.1687 -0.3206 0.9321 Bcc 0.0039 2.076 0.741 0.693 0.7784 -0.6235 -0.0736 Baa -0.0015 -0.808 -0.288 -0.269 0.1819 0.6718 0.7180 14 H(1) Bbb -0.0014 -0.750 -0.267 -0.250 -0.5960 -0.5055 0.6239 Bcc 0.0029 1.557 0.556 0.519 0.7821 -0.5414 0.3084 Baa -0.0045 -2.411 -0.860 -0.804 0.3751 0.7244 -0.5784 15 H(1) Bbb -0.0037 -1.965 -0.701 -0.655 0.0810 0.5960 0.7989 Bcc 0.0082 4.375 1.561 1.460 0.9235 -0.3465 0.1649 Baa -0.4182 30.260 10.798 10.094 -0.0786 0.8577 -0.5081 16 O(17) Bbb -0.3525 25.509 9.102 8.509 -0.3676 0.4488 0.8145 Bcc 0.7707 -55.769 -19.900 -18.602 0.9267 0.2507 0.2800 Baa -0.9034 65.369 23.325 21.805 -0.2256 0.8901 0.3959 17 O(17) Bbb -0.8931 64.621 23.059 21.555 -0.1010 -0.4256 0.8993 Bcc 1.7965 -129.990 -46.384 -43.360 0.9690 0.1629 0.1859 Baa -0.1107 -59.045 -21.069 -19.695 0.2567 -0.2494 0.9338 18 H(1) Bbb -0.0985 -52.580 -18.762 -17.539 -0.1370 0.9470 0.2906 Bcc 0.2092 111.625 39.830 37.234 0.9567 0.2026 -0.2090 Baa -0.4267 30.873 11.016 10.298 -0.1096 0.3647 0.9246 19 O(17) Bbb -0.3599 26.042 9.292 8.687 0.1446 0.9262 -0.3482 Bcc 0.7866 -56.915 -20.309 -18.985 0.9834 -0.0956 0.1543 Baa -0.8875 64.217 22.914 21.421 -0.0639 0.9700 0.2345 20 O(17) Bbb -0.8784 63.564 22.681 21.203 -0.1328 -0.2411 0.9614 Bcc 1.7659 -127.781 -45.595 -42.623 0.9891 0.0303 0.1442 --------------------------------------------------------------------------------- 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 ----2762.8525 -7.2896 -4.0346 -0.0004 0.0008 0.0009 Low frequencies --- 3.4877 78.3598 102.8865 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.9207103 6.6877480 5.3883681 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 -- -2762.8525 78.3494 102.8836 Red. masses -- 1.1294 2.6675 2.9582 Frc consts -- 5.0794 0.0096 0.0184 IR Inten -- 9800.9983 0.6320 0.0517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.03 0.04 0.00 0.17 2 1 0.00 0.00 0.00 0.01 -0.05 -0.08 0.01 0.15 0.23 3 1 0.00 0.01 0.00 -0.17 0.01 -0.10 0.10 -0.08 0.27 4 1 0.00 -0.01 0.00 -0.07 0.05 0.07 0.05 -0.05 0.14 5 6 0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 0.00 6 1 0.00 0.01 0.01 -0.06 0.03 0.02 -0.02 -0.12 -0.04 7 6 0.00 0.02 0.00 -0.03 -0.05 -0.05 -0.01 0.00 -0.02 8 1 -0.02 -0.01 0.01 -0.05 -0.06 -0.05 -0.06 0.07 -0.08 9 6 0.00 0.00 0.00 -0.04 -0.06 -0.04 0.04 -0.14 -0.11 10 1 0.01 0.00 0.00 -0.19 -0.26 0.00 0.01 -0.35 0.00 11 1 0.01 -0.01 0.01 0.12 -0.10 -0.22 0.16 -0.18 -0.32 12 6 0.00 0.00 0.00 -0.08 0.23 0.13 0.01 0.06 -0.07 13 1 0.00 0.00 0.00 0.07 0.52 0.04 0.01 0.38 -0.23 14 1 0.00 0.00 0.00 -0.08 0.12 0.08 0.08 -0.14 -0.21 15 1 -0.01 0.00 0.00 -0.24 0.28 0.41 -0.09 0.10 0.25 16 8 -0.01 0.03 0.00 0.05 -0.01 0.03 -0.06 0.07 -0.07 17 8 -0.02 -0.04 0.01 0.09 0.01 0.08 -0.03 0.05 -0.15 18 1 0.95 0.21 -0.23 0.10 -0.03 0.03 -0.02 0.03 0.01 19 8 0.00 -0.02 -0.03 -0.01 -0.06 -0.07 0.02 0.02 0.09 20 8 -0.03 0.02 0.03 0.09 -0.06 -0.05 0.01 -0.06 0.15 4 5 6 A A A Frequencies -- 186.8439 195.1166 224.9815 Red. masses -- 2.1551 2.5485 1.3470 Frc consts -- 0.0443 0.0572 0.0402 IR Inten -- 0.1157 0.2255 0.4516 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.08 0.02 -0.04 0.02 0.00 -0.01 -0.04 2 1 -0.11 0.23 0.25 -0.10 0.09 0.11 -0.27 0.07 0.08 3 1 0.50 -0.08 0.34 0.20 -0.08 0.15 0.29 -0.01 0.12 4 1 0.17 -0.22 -0.23 0.04 -0.13 -0.13 0.02 -0.10 -0.37 5 6 -0.01 0.00 -0.03 -0.04 -0.03 -0.04 -0.01 0.01 0.01 6 1 -0.09 -0.05 -0.01 -0.01 -0.09 -0.08 0.04 0.02 -0.01 7 6 -0.03 0.06 -0.09 -0.04 -0.01 0.00 0.00 -0.01 0.07 8 1 -0.03 0.09 -0.11 0.00 -0.02 0.02 0.01 -0.06 0.10 9 6 -0.09 -0.03 -0.07 -0.04 0.09 0.03 0.01 0.04 0.07 10 1 -0.15 -0.08 -0.07 -0.01 0.21 -0.03 0.06 0.10 0.06 11 1 -0.15 -0.03 -0.15 -0.03 0.11 0.17 -0.01 0.05 0.13 12 6 -0.06 -0.10 0.10 -0.05 0.08 -0.07 -0.01 0.01 -0.06 13 1 0.02 -0.07 0.12 -0.01 -0.28 0.13 -0.21 0.34 -0.31 14 1 -0.18 -0.19 0.15 -0.04 0.47 0.09 0.12 -0.35 -0.31 15 1 0.02 -0.11 0.18 -0.11 0.06 -0.51 0.06 0.03 0.32 16 8 0.03 -0.02 0.00 -0.11 -0.03 -0.08 -0.07 -0.02 -0.01 17 8 0.03 0.00 0.06 0.12 0.03 0.02 0.02 0.00 0.03 18 1 0.02 0.01 0.03 0.14 -0.05 0.16 0.03 -0.03 0.00 19 8 -0.04 0.07 -0.06 -0.06 0.00 0.01 0.02 -0.04 -0.01 20 8 0.01 0.05 -0.03 0.15 -0.08 0.10 0.03 0.01 -0.04 7 8 9 A A A Frequencies -- 244.7195 297.3401 306.3310 Red. masses -- 1.4304 3.2676 4.6440 Frc consts -- 0.0505 0.1702 0.2568 IR Inten -- 0.5288 0.9702 3.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.03 0.20 0.01 -0.05 -0.09 0.06 0.07 2 1 0.48 -0.16 -0.17 0.42 -0.07 -0.16 -0.08 0.14 0.09 3 1 -0.28 0.03 -0.24 0.21 0.21 -0.22 -0.21 -0.07 0.12 4 1 0.06 0.00 0.48 0.23 -0.21 0.09 -0.11 0.19 0.15 5 6 -0.01 -0.02 -0.01 -0.05 0.08 0.06 0.01 0.02 -0.05 6 1 -0.04 -0.09 -0.02 -0.04 0.05 0.04 0.12 -0.03 -0.14 7 6 -0.02 0.03 0.00 -0.04 0.01 0.06 0.07 0.02 -0.02 8 1 0.01 0.02 0.01 -0.15 -0.06 0.06 0.00 -0.01 -0.04 9 6 -0.05 0.06 0.02 -0.01 -0.12 0.00 0.18 0.01 -0.07 10 1 -0.03 0.11 0.00 -0.01 -0.27 0.08 0.17 -0.06 -0.04 11 1 -0.09 0.07 0.07 0.08 -0.15 -0.15 0.16 0.00 -0.13 12 6 -0.03 -0.05 0.01 -0.04 0.01 -0.03 0.25 -0.04 0.12 13 1 -0.15 0.13 -0.13 0.03 -0.14 0.07 0.39 -0.02 0.17 14 1 -0.02 -0.32 -0.12 -0.01 0.27 0.06 0.07 -0.14 0.22 15 1 0.09 -0.05 0.25 -0.18 0.02 -0.26 0.34 -0.05 0.23 16 8 -0.05 -0.02 -0.03 -0.19 0.03 0.03 -0.26 -0.06 -0.12 17 8 0.05 0.00 -0.02 -0.06 0.07 0.08 -0.03 0.04 0.17 18 1 0.06 -0.01 0.06 0.00 -0.06 -0.08 -0.01 -0.09 0.07 19 8 -0.04 0.03 -0.01 0.16 -0.07 -0.01 -0.08 0.01 -0.09 20 8 0.05 0.02 0.01 0.00 0.01 -0.10 0.00 -0.03 -0.05 10 11 12 A A A Frequencies -- 344.5107 354.3799 411.9953 Red. masses -- 4.1133 4.9220 5.1197 Frc consts -- 0.2876 0.3642 0.5120 IR Inten -- 4.1224 2.9307 2.0504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.12 0.14 0.03 -0.10 0.10 0.06 -0.01 2 1 0.12 0.34 0.14 0.17 -0.07 -0.15 0.22 0.17 -0.02 3 1 -0.18 -0.10 0.20 0.31 0.25 -0.19 0.02 -0.02 0.01 4 1 -0.02 0.23 0.35 0.18 -0.19 -0.19 0.10 0.05 0.14 5 6 0.03 0.06 -0.14 -0.01 0.08 0.07 0.12 0.00 -0.16 6 1 -0.01 0.03 -0.13 -0.04 0.12 0.11 0.25 -0.02 -0.25 7 6 0.05 -0.01 -0.10 -0.02 -0.04 -0.06 0.07 -0.11 0.10 8 1 0.11 -0.07 -0.05 -0.10 -0.14 -0.03 0.26 -0.06 0.13 9 6 -0.09 0.10 0.02 0.03 0.12 -0.03 0.00 -0.15 0.15 10 1 -0.11 0.32 -0.10 0.02 0.27 -0.12 0.01 -0.25 0.21 11 1 -0.13 0.14 0.23 -0.02 0.15 0.15 0.08 -0.18 0.03 12 6 -0.09 0.03 -0.05 0.08 -0.02 0.06 -0.07 -0.02 -0.04 13 1 -0.20 0.07 -0.11 0.09 0.05 0.04 -0.20 0.00 -0.11 14 1 -0.04 -0.06 -0.12 -0.03 -0.20 0.07 0.16 0.10 -0.16 15 1 -0.04 0.02 0.00 0.23 -0.03 0.21 -0.23 0.00 -0.13 16 8 0.05 -0.06 -0.07 0.05 0.15 0.09 0.12 0.07 -0.18 17 8 -0.11 -0.04 0.14 -0.09 0.11 -0.04 0.01 0.14 0.15 18 1 -0.11 -0.09 -0.12 -0.07 0.05 -0.09 -0.07 0.18 0.04 19 8 0.24 -0.03 -0.02 -0.14 -0.08 -0.09 -0.25 -0.08 0.04 20 8 -0.07 -0.15 0.04 -0.04 -0.32 0.10 -0.10 0.03 -0.03 13 14 15 A A A Frequencies -- 521.3770 598.4675 682.6991 Red. masses -- 4.3361 3.4726 2.8986 Frc consts -- 0.6945 0.7328 0.7960 IR Inten -- 7.9057 2.7639 1.2614 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.26 0.01 -0.04 -0.16 0.02 0.04 0.09 0.00 2 1 -0.01 0.28 0.04 -0.27 -0.50 0.00 -0.08 -0.11 -0.01 3 1 -0.04 0.16 0.05 -0.16 -0.12 -0.08 -0.02 0.13 -0.06 4 1 0.03 0.43 0.03 -0.08 0.16 -0.18 0.02 0.27 -0.11 5 6 0.12 0.14 0.07 0.20 -0.10 0.12 0.16 0.00 0.11 6 1 0.17 0.25 0.08 0.21 -0.23 0.06 0.22 0.00 0.07 7 6 0.06 0.10 0.07 0.16 0.07 -0.03 0.08 -0.12 -0.07 8 1 0.02 -0.03 0.14 0.19 0.03 0.01 -0.08 0.01 -0.20 9 6 -0.02 -0.05 0.08 -0.04 -0.01 0.02 -0.03 -0.02 -0.14 10 1 -0.02 -0.31 0.22 -0.12 -0.16 0.07 -0.07 0.44 -0.39 11 1 -0.02 -0.10 -0.24 -0.11 -0.03 -0.22 -0.18 0.07 0.34 12 6 -0.08 -0.02 -0.01 -0.11 -0.02 -0.01 -0.07 0.00 -0.01 13 1 -0.19 -0.06 -0.04 -0.23 -0.03 -0.05 0.13 0.12 0.01 14 1 0.07 0.06 -0.08 0.03 0.04 -0.09 -0.17 0.01 0.07 15 1 -0.14 -0.02 -0.11 -0.17 -0.01 -0.10 -0.18 0.02 0.12 16 8 -0.06 -0.12 0.06 -0.06 0.06 0.00 -0.10 -0.01 0.01 17 8 0.02 -0.19 -0.12 -0.07 0.10 0.05 0.12 0.01 -0.01 18 1 0.03 -0.15 0.06 -0.06 0.02 -0.10 0.02 -0.01 0.04 19 8 -0.12 0.04 -0.12 0.03 0.12 -0.12 -0.03 -0.07 0.10 20 8 0.06 -0.09 0.00 0.02 -0.07 0.02 -0.11 0.05 -0.01 16 17 18 A A A Frequencies -- 688.0796 763.6063 844.0755 Red. masses -- 7.8325 2.2455 2.1284 Frc consts -- 2.1849 0.7715 0.8934 IR Inten -- 2.0041 0.1862 15.9191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.01 0.02 0.01 0.00 0.01 0.01 0.05 2 1 -0.02 -0.07 0.00 -0.08 -0.09 0.01 -0.09 -0.30 -0.02 3 1 0.00 -0.01 -0.01 -0.04 0.01 -0.03 0.01 0.23 -0.14 4 1 -0.03 -0.11 -0.01 0.00 0.17 -0.07 0.00 0.08 -0.14 5 6 -0.09 0.01 0.01 0.08 -0.01 0.03 0.00 0.03 0.09 6 1 -0.11 -0.06 -0.01 0.14 -0.08 -0.04 0.03 -0.21 -0.04 7 6 -0.03 0.16 0.06 -0.05 0.07 0.09 -0.12 0.09 0.11 8 1 0.00 0.03 0.15 -0.05 0.01 0.12 -0.28 -0.01 0.11 9 6 0.00 0.05 0.07 -0.05 0.16 -0.11 0.01 -0.05 -0.02 10 1 0.02 -0.37 0.29 -0.10 -0.29 0.10 0.33 0.19 -0.02 11 1 0.10 -0.03 -0.39 0.15 0.07 -0.54 -0.25 0.02 0.19 12 6 0.02 0.00 0.01 -0.04 0.03 -0.02 0.00 -0.03 -0.02 13 1 -0.13 -0.12 0.00 -0.07 -0.20 0.08 0.36 0.19 0.01 14 1 0.06 -0.04 -0.04 -0.32 -0.21 0.08 -0.08 0.14 0.11 15 1 0.16 -0.03 -0.10 0.41 -0.04 -0.03 -0.31 0.03 0.16 16 8 -0.01 0.00 -0.03 0.03 -0.01 -0.06 0.08 -0.03 -0.15 17 8 0.43 0.04 -0.01 -0.03 0.00 0.02 -0.02 -0.03 0.03 18 1 -0.02 -0.07 -0.13 0.00 0.03 -0.01 -0.03 0.03 -0.06 19 8 0.10 0.05 -0.05 -0.01 -0.14 0.09 0.02 0.03 -0.04 20 8 -0.43 -0.16 0.00 0.03 0.00 -0.03 0.01 -0.03 0.00 19 20 21 A A A Frequencies -- 880.8349 946.3218 974.0600 Red. masses -- 1.9146 1.9806 1.8777 Frc consts -- 0.8752 1.0450 1.0497 IR Inten -- 2.2147 16.1625 10.5786 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.06 0.04 0.02 0.03 0.11 -0.02 -0.05 2 1 0.00 0.26 0.06 -0.15 -0.22 0.01 -0.20 0.06 0.09 3 1 -0.15 -0.47 0.18 -0.08 0.07 -0.08 -0.25 -0.42 0.09 4 1 -0.01 0.11 0.17 0.01 0.28 -0.15 0.03 0.57 -0.02 5 6 0.04 -0.02 -0.11 0.00 -0.02 -0.02 0.07 -0.02 -0.02 6 1 0.05 0.16 -0.04 -0.24 -0.25 0.03 0.03 -0.06 -0.01 7 6 0.01 0.15 0.07 -0.03 0.14 -0.12 -0.17 -0.08 0.01 8 1 0.09 0.12 0.11 -0.04 0.26 -0.19 -0.38 -0.16 -0.01 9 6 0.01 -0.01 -0.04 -0.06 -0.03 0.06 -0.04 -0.04 0.03 10 1 0.30 0.14 -0.01 -0.22 0.01 -0.02 -0.08 -0.03 0.01 11 1 -0.28 0.04 0.03 -0.23 -0.01 0.01 0.16 -0.05 0.15 12 6 -0.02 -0.04 -0.03 0.12 0.00 0.05 0.05 0.04 0.00 13 1 0.33 0.17 0.00 -0.16 0.06 -0.10 -0.01 -0.07 0.02 14 1 -0.12 0.12 0.11 0.53 0.15 -0.18 0.01 -0.07 -0.01 15 1 -0.30 0.02 0.15 -0.07 0.02 -0.15 0.22 0.00 -0.03 16 8 -0.03 0.02 0.10 0.00 0.00 0.01 0.00 0.00 0.02 17 8 0.01 0.03 -0.02 -0.01 0.00 0.00 0.00 0.03 0.00 18 1 -0.02 0.00 -0.04 0.01 0.01 0.01 0.02 0.00 0.02 19 8 -0.02 -0.06 0.03 -0.02 -0.09 0.08 0.03 0.06 -0.05 20 8 0.00 -0.04 -0.03 0.01 -0.02 -0.04 -0.02 0.02 0.03 22 23 24 A A A Frequencies -- 1025.2127 1044.7449 1056.8317 Red. masses -- 1.5923 1.1475 1.9749 Frc consts -- 0.9860 0.7380 1.2996 IR Inten -- 11.2519 67.8987 7.2703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.03 -0.01 0.01 -0.01 0.01 -0.03 -0.01 2 1 0.10 0.17 0.01 0.05 0.07 -0.01 -0.06 -0.03 0.03 3 1 0.02 -0.26 0.14 0.03 0.02 0.01 -0.06 -0.12 0.02 4 1 -0.03 -0.27 0.22 0.00 -0.06 0.03 -0.01 0.09 -0.01 5 6 0.04 0.12 0.09 0.01 -0.02 0.00 -0.02 0.04 0.01 6 1 0.31 0.43 0.05 0.04 0.01 0.00 -0.12 0.01 0.04 7 6 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.01 0.08 -0.05 8 1 -0.34 0.02 -0.09 -0.03 -0.03 0.02 -0.25 0.28 -0.25 9 6 -0.03 0.00 -0.04 -0.04 0.00 -0.01 0.20 -0.04 0.01 10 1 -0.24 0.04 -0.14 -0.08 0.00 -0.03 0.20 0.12 -0.07 11 1 -0.13 0.02 -0.02 -0.06 0.00 -0.03 0.45 -0.03 0.30 12 6 0.04 0.00 0.05 0.03 0.00 0.00 -0.15 0.01 0.05 13 1 -0.21 0.01 -0.05 0.02 0.01 -0.01 -0.37 -0.17 0.06 14 1 0.31 0.06 -0.12 0.06 0.02 -0.02 -0.16 -0.15 -0.02 15 1 -0.04 0.00 -0.13 0.02 0.01 -0.02 0.06 -0.03 -0.03 16 8 0.02 -0.02 -0.07 -0.02 0.00 0.00 0.00 0.00 -0.02 17 8 -0.01 -0.01 0.00 0.03 -0.03 0.02 0.00 -0.01 0.01 18 1 0.05 0.00 0.09 -0.32 0.25 -0.89 -0.05 0.09 -0.30 19 8 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.05 20 8 0.00 -0.01 -0.01 0.03 0.03 0.05 0.02 -0.03 -0.04 25 26 27 A A A Frequencies -- 1097.9443 1116.4930 1130.6788 Red. masses -- 3.0547 3.0774 6.3125 Frc consts -- 2.1696 2.2602 4.7548 IR Inten -- 14.3999 14.7068 31.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.02 -0.12 0.07 0.00 0.00 0.01 2 1 -0.01 0.09 0.01 -0.18 -0.42 0.05 0.04 -0.09 -0.03 3 1 -0.02 -0.04 0.01 -0.13 -0.12 -0.03 0.01 0.06 -0.04 4 1 0.01 0.10 0.00 0.00 0.01 -0.09 0.01 -0.06 -0.08 5 6 -0.02 -0.05 0.00 0.01 0.22 -0.03 0.05 -0.08 -0.10 6 1 -0.04 -0.11 -0.02 -0.19 0.29 0.10 0.25 -0.07 -0.21 7 6 -0.03 0.01 -0.03 0.07 0.06 -0.10 -0.05 0.00 0.05 8 1 -0.18 -0.32 0.09 0.13 -0.16 0.05 -0.20 -0.07 0.03 9 6 0.14 0.11 -0.05 -0.06 -0.07 0.09 0.03 0.01 -0.05 10 1 0.18 -0.04 0.03 0.05 -0.01 0.10 -0.03 0.04 -0.09 11 1 -0.02 0.10 -0.27 0.07 -0.07 0.14 0.02 0.02 0.01 12 6 -0.07 -0.09 0.10 0.02 0.05 -0.09 -0.01 -0.01 0.05 13 1 -0.29 0.11 -0.09 0.27 -0.07 0.08 -0.19 -0.01 -0.02 14 1 0.31 0.17 -0.08 -0.32 -0.12 0.10 0.15 0.01 -0.06 15 1 -0.49 -0.04 -0.08 0.29 0.02 0.11 -0.07 -0.01 -0.08 16 8 0.01 -0.02 0.01 -0.01 0.03 -0.03 -0.06 0.43 -0.02 17 8 0.00 0.04 -0.01 0.02 -0.06 0.00 0.04 -0.36 0.09 18 1 -0.18 -0.02 0.18 -0.22 -0.02 0.10 -0.38 -0.30 0.37 19 8 0.03 -0.15 -0.14 -0.02 -0.14 -0.08 0.02 0.02 -0.01 20 8 -0.03 0.14 0.16 -0.01 0.10 0.11 0.01 -0.01 -0.02 28 29 30 A A A Frequencies -- 1148.6445 1185.0020 1207.9628 Red. masses -- 2.2217 2.4074 2.1904 Frc consts -- 1.7271 1.9918 1.8831 IR Inten -- 0.9923 1.1399 11.4108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 0.04 -0.03 0.10 -0.06 -0.02 0.11 2 1 0.23 0.19 -0.09 -0.16 -0.42 0.04 0.11 -0.35 -0.06 3 1 0.20 0.23 0.01 -0.12 0.13 -0.15 0.09 0.29 -0.09 4 1 -0.03 -0.31 0.06 0.03 0.11 -0.21 -0.02 -0.26 -0.17 5 6 0.09 -0.13 -0.02 -0.07 0.08 -0.16 0.14 0.04 -0.15 6 1 0.23 -0.15 -0.10 0.07 0.05 -0.25 0.37 0.26 -0.20 7 6 -0.03 0.14 0.04 0.05 -0.02 0.18 -0.12 -0.03 -0.07 8 1 -0.21 0.18 -0.06 0.09 -0.07 0.23 -0.33 -0.02 -0.15 9 6 -0.04 -0.12 0.00 0.02 -0.05 -0.15 0.02 0.07 0.06 10 1 -0.09 0.15 -0.16 -0.18 0.19 -0.35 0.11 -0.13 0.20 11 1 0.05 -0.08 0.33 -0.14 0.00 0.08 0.18 0.03 -0.07 12 6 0.01 0.08 -0.01 0.00 0.04 0.07 0.00 -0.06 -0.01 13 1 -0.08 -0.15 0.07 -0.33 -0.09 0.00 0.10 0.09 -0.03 14 1 -0.11 -0.17 -0.03 0.16 -0.09 -0.11 0.03 0.11 0.04 15 1 0.36 0.02 -0.05 0.10 0.00 -0.18 -0.19 -0.02 0.07 16 8 0.01 -0.02 0.03 0.01 -0.04 0.07 -0.02 -0.04 0.08 17 8 -0.01 0.04 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.02 18 1 -0.07 -0.07 0.22 0.04 0.02 -0.04 0.03 0.00 -0.08 19 8 0.02 -0.07 -0.09 -0.01 0.02 -0.03 0.00 0.02 0.03 20 8 -0.01 0.03 0.06 0.00 -0.01 0.01 0.00 -0.01 -0.02 31 32 33 A A A Frequencies -- 1300.0379 1326.8582 1338.8243 Red. masses -- 1.3701 1.2038 1.2706 Frc consts -- 1.3643 1.2487 1.3419 IR Inten -- 0.5898 1.1294 2.8195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 -0.01 0.02 0.05 0.00 0.03 2 1 0.05 0.00 -0.02 0.02 0.00 0.02 -0.08 -0.02 0.07 3 1 0.05 0.03 0.02 0.02 0.08 -0.04 -0.06 0.09 -0.10 4 1 -0.01 -0.06 0.02 -0.01 0.14 -0.06 0.03 0.16 -0.05 5 6 0.07 0.00 0.01 0.00 -0.05 0.02 -0.08 -0.08 0.01 6 1 -0.08 0.14 0.16 0.03 0.44 0.20 0.29 0.49 0.02 7 6 -0.09 0.00 -0.07 -0.07 0.02 0.02 0.00 -0.04 0.00 8 1 0.40 -0.26 0.26 0.48 0.28 0.06 -0.05 0.40 -0.29 9 6 -0.02 -0.04 -0.06 -0.04 0.01 -0.04 0.03 0.00 0.04 10 1 0.62 0.04 0.14 -0.14 0.01 -0.08 0.19 -0.03 0.12 11 1 -0.24 -0.01 0.03 0.53 -0.02 0.20 -0.47 0.03 -0.16 12 6 -0.01 0.06 0.07 0.01 -0.05 0.01 -0.01 0.04 -0.01 13 1 -0.21 -0.08 0.05 0.06 0.10 -0.05 -0.05 -0.09 0.05 14 1 0.13 -0.11 -0.10 0.10 0.08 0.00 -0.08 -0.07 0.00 15 1 0.16 0.01 -0.16 -0.11 -0.03 -0.01 0.09 0.03 0.01 16 8 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.03 -0.03 -0.01 0.02 -0.02 -0.01 -0.01 19 8 0.00 0.02 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 20 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1373.5196 1394.5421 1412.8124 Red. masses -- 1.2410 1.5183 1.5042 Frc consts -- 1.3794 1.7397 1.7689 IR Inten -- 6.6957 10.6908 5.9754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.03 0.02 -0.01 0.00 0.03 0.01 2 1 0.06 -0.01 -0.01 0.05 -0.13 -0.09 0.03 -0.09 -0.05 3 1 0.02 0.09 -0.03 0.08 -0.10 0.14 -0.04 -0.07 0.05 4 1 0.00 0.03 -0.09 -0.01 -0.15 0.07 0.01 -0.08 -0.06 5 6 0.04 -0.09 -0.04 0.11 0.07 -0.03 0.02 -0.02 -0.04 6 1 -0.42 0.43 0.44 -0.44 -0.20 0.20 -0.40 0.06 0.24 7 6 0.02 0.04 0.01 -0.09 -0.08 0.07 0.11 -0.04 0.08 8 1 -0.26 -0.38 0.16 0.26 0.52 -0.17 -0.43 0.20 -0.26 9 6 0.06 -0.01 0.02 0.07 0.02 0.01 -0.13 0.03 -0.05 10 1 -0.30 0.05 -0.14 -0.18 -0.04 -0.05 0.49 -0.04 0.22 11 1 -0.14 0.00 -0.08 -0.30 0.04 -0.09 0.25 0.00 0.07 12 6 0.00 0.01 -0.02 0.03 0.01 -0.01 0.02 -0.01 0.04 13 1 -0.02 -0.05 0.01 -0.14 -0.09 -0.02 -0.04 0.12 -0.06 14 1 -0.10 -0.02 0.04 -0.14 -0.07 0.07 0.08 0.02 0.00 15 1 -0.04 0.02 0.06 -0.15 0.04 0.03 0.03 -0.02 -0.14 16 8 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 0.00 -0.05 0.00 -0.02 -0.02 0.02 19 8 0.00 0.02 0.02 0.01 -0.01 -0.04 0.00 0.00 -0.02 20 8 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1423.9026 1429.1214 1488.0551 Red. masses -- 1.2977 1.2781 1.0673 Frc consts -- 1.5501 1.5380 1.3924 IR Inten -- 6.1328 8.2905 6.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 -0.01 -0.02 -0.05 0.00 0.02 0.00 0.02 2 1 -0.15 -0.47 -0.13 0.07 0.16 0.04 -0.01 0.23 0.09 3 1 -0.25 -0.42 0.27 0.12 0.16 -0.09 -0.34 -0.01 -0.18 4 1 0.10 -0.46 0.02 -0.04 0.16 0.01 0.04 -0.23 -0.23 5 6 -0.02 -0.04 0.01 0.03 0.02 -0.02 0.02 0.01 0.01 6 1 0.09 0.11 0.01 -0.16 -0.06 0.06 -0.03 -0.05 0.02 7 6 -0.02 0.01 -0.01 -0.01 -0.03 0.03 -0.02 -0.01 0.01 8 1 0.06 -0.02 0.04 -0.02 0.10 -0.05 0.04 0.07 -0.02 9 6 0.02 0.00 0.01 0.03 0.00 0.01 -0.03 -0.02 0.05 10 1 -0.08 0.00 -0.04 -0.06 0.01 -0.03 0.12 0.51 -0.19 11 1 -0.01 0.00 0.01 -0.12 0.01 -0.08 0.20 -0.11 -0.50 12 6 -0.06 -0.01 0.00 -0.13 -0.02 0.01 0.00 0.01 0.00 13 1 0.20 0.07 0.05 0.46 0.18 0.13 0.01 -0.14 0.08 14 1 0.16 0.08 -0.10 0.39 0.18 -0.26 0.08 -0.02 -0.06 15 1 0.21 -0.05 0.00 0.51 -0.11 -0.04 -0.06 0.02 0.12 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.4075 1495.7024 1504.4154 Red. masses -- 1.0511 1.0426 1.0484 Frc consts -- 1.3794 1.3743 1.3980 IR Inten -- 10.9007 74.5609 10.7091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.17 -0.33 -0.19 -0.01 0.10 0.05 0.05 0.02 -0.01 3 1 0.45 -0.07 0.32 -0.13 0.02 -0.09 -0.03 -0.02 0.00 4 1 -0.07 0.34 0.17 0.02 -0.09 -0.08 0.00 0.00 -0.07 5 6 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.05 -0.03 -0.03 -0.02 0.02 -0.01 0.00 0.01 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 1 -0.02 0.00 -0.01 0.01 0.02 -0.01 -0.03 0.00 -0.01 9 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.01 0.03 -0.02 10 1 0.10 0.31 -0.11 -0.02 -0.09 0.03 -0.03 -0.17 0.08 11 1 0.12 -0.07 -0.32 -0.05 0.02 0.07 0.02 0.05 0.16 12 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 13 1 0.02 -0.12 0.07 0.01 0.02 0.00 0.30 -0.43 0.35 14 1 0.06 -0.03 -0.06 -0.01 -0.02 0.00 0.24 -0.40 -0.37 15 1 -0.06 0.02 0.08 0.00 0.00 -0.03 -0.38 0.09 0.11 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 18 1 -0.03 0.25 0.08 -0.13 0.91 0.30 0.00 -0.04 -0.01 19 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.4565 1513.6838 3053.3460 Red. masses -- 1.0500 1.0513 1.0385 Frc consts -- 1.4171 1.4192 5.7045 IR Inten -- 3.1812 12.7103 27.8620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.02 0.00 0.03 0.00 0.00 0.00 2 1 0.43 0.05 -0.14 0.45 0.04 -0.15 0.00 0.00 0.00 3 1 -0.10 -0.17 0.11 -0.10 -0.19 0.13 0.00 0.00 0.00 4 1 -0.02 0.10 -0.43 -0.02 0.11 -0.45 0.00 0.00 0.00 5 6 -0.01 0.01 0.02 -0.02 0.01 0.02 0.00 0.00 0.00 6 1 0.02 -0.03 -0.02 0.05 -0.02 -0.03 0.00 0.00 -0.01 7 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.03 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 10 1 0.03 -0.11 0.05 -0.06 0.02 -0.02 0.01 -0.01 -0.03 11 1 -0.07 0.03 0.12 -0.06 0.00 -0.04 0.00 -0.03 0.00 12 6 0.00 -0.01 -0.03 0.00 0.00 0.03 0.05 0.00 -0.02 13 1 -0.22 -0.23 0.01 0.17 0.29 -0.06 -0.23 0.32 0.62 14 1 0.12 0.38 0.06 -0.17 -0.31 0.00 -0.27 0.17 -0.40 15 1 0.15 0.01 0.47 -0.06 -0.03 -0.48 -0.06 -0.44 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.01 -0.04 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.0983 3066.2009 3073.6656 Red. masses -- 1.0661 1.0544 1.0671 Frc consts -- 5.8971 5.8406 5.9396 IR Inten -- 3.8562 7.9029 14.4343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.04 0.00 -0.01 -0.01 -0.01 2 1 0.13 -0.10 0.33 -0.15 0.12 -0.38 -0.01 0.01 -0.01 3 1 0.16 -0.23 -0.28 -0.20 0.28 0.34 -0.05 0.07 0.09 4 1 -0.29 -0.03 -0.01 0.42 0.04 0.01 0.11 0.01 0.00 5 6 0.01 -0.01 0.02 0.02 -0.01 0.03 0.01 -0.01 0.02 6 1 -0.17 0.12 -0.30 -0.19 0.13 -0.31 -0.16 0.11 -0.28 7 6 0.02 -0.03 -0.05 0.01 -0.02 -0.03 0.00 0.01 0.01 8 1 -0.20 0.34 0.56 -0.13 0.23 0.38 0.05 -0.07 -0.13 9 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 -0.05 0.04 10 1 0.03 -0.05 -0.08 -0.01 0.01 0.02 0.13 -0.20 -0.35 11 1 0.00 0.03 0.00 -0.02 -0.20 0.02 0.09 0.79 -0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.02 0.06 15 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 -0.06 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3075.8848 3115.3840 3130.9155 Red. masses -- 1.0812 1.0985 1.1000 Frc consts -- 6.0269 6.2816 6.3532 IR Inten -- 19.7383 4.8079 28.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 0.04 -0.15 0.00 -0.01 0.01 0.01 -0.01 0.03 3 1 -0.03 0.04 0.05 -0.01 0.01 0.02 -0.01 0.01 0.02 4 1 0.05 0.01 0.00 0.03 0.00 0.00 0.04 0.01 0.00 5 6 -0.03 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.37 -0.25 0.61 0.01 -0.01 0.01 0.01 0.00 0.01 7 6 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.15 0.24 0.41 -0.03 0.05 0.09 -0.02 0.04 0.07 9 6 -0.01 -0.01 0.02 0.01 -0.05 -0.03 0.01 -0.04 -0.04 10 1 0.08 -0.12 -0.20 -0.17 0.25 0.47 -0.20 0.28 0.52 11 1 0.03 0.27 -0.03 0.04 0.33 -0.05 0.03 0.26 -0.04 12 6 0.00 0.00 0.00 0.01 0.03 0.06 -0.01 0.00 -0.06 13 1 -0.01 0.01 0.02 0.16 -0.21 -0.40 -0.14 0.18 0.34 14 1 0.02 -0.01 0.03 -0.25 0.17 -0.34 0.32 -0.20 0.44 15 1 0.00 -0.02 0.00 -0.05 -0.35 0.04 -0.01 -0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3143.8972 3145.9190 3152.5423 Red. masses -- 1.1019 1.1024 1.1030 Frc consts -- 6.4167 6.4283 6.4590 IR Inten -- 10.8622 15.9790 13.6556 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.08 -0.02 0.01 0.01 -0.08 0.01 -0.03 2 1 0.21 -0.17 0.51 -0.02 0.02 -0.05 0.18 -0.16 0.51 3 1 -0.30 0.43 0.51 0.07 -0.10 -0.12 0.04 -0.08 -0.11 4 1 -0.26 -0.03 -0.02 0.16 0.02 0.01 0.78 0.10 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.03 -0.02 0.05 0.00 0.00 0.00 0.04 -0.03 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 0.03 0.00 0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 10 1 -0.01 0.01 0.02 -0.07 0.09 0.17 0.02 -0.03 -0.05 11 1 0.00 0.00 0.00 0.03 0.21 -0.03 -0.01 -0.08 0.01 12 6 0.00 -0.02 0.00 0.01 -0.08 0.02 0.00 0.01 0.00 13 1 -0.01 0.02 0.04 -0.06 0.07 0.18 0.01 -0.01 -0.03 14 1 -0.05 0.03 -0.08 -0.23 0.13 -0.32 0.02 -0.01 0.03 15 1 0.03 0.18 -0.01 0.12 0.78 -0.06 -0.01 -0.09 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 879.706361240.716621780.54163 X 0.99944 0.02184 0.02528 Y -0.02202 0.99973 0.00691 Z -0.02512 -0.00746 0.99966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09846 0.06981 0.04864 Rotational constants (GHZ): 2.05153 1.45460 1.01359 1 imaginary frequencies ignored. Zero-point vibrational energy 422818.2 (Joules/Mol) 101.05597 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.73 148.03 268.83 280.73 323.70 (Kelvin) 352.10 427.81 440.74 495.67 509.87 592.77 750.14 861.06 982.25 989.99 1098.66 1214.43 1267.32 1361.54 1401.45 1475.05 1503.15 1520.54 1579.70 1606.38 1626.79 1652.64 1704.95 1737.99 1870.46 1909.05 1926.27 1976.19 2006.43 2032.72 2048.68 2056.18 2140.98 2147.24 2151.98 2164.52 2177.52 2177.85 4393.08 4408.55 4411.57 4422.31 4425.51 4482.34 4504.68 4523.36 4526.27 4535.80 Zero-point correction= 0.161043 (Hartree/Particle) Thermal correction to Energy= 0.170628 Thermal correction to Enthalpy= 0.171573 Thermal correction to Gibbs Free Energy= 0.126034 Sum of electronic and zero-point Energies= -497.669916 Sum of electronic and thermal Energies= -497.660330 Sum of electronic and thermal Enthalpies= -497.659386 Sum of electronic and thermal Free Energies= -497.704925 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.071 35.547 95.844 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.054 Vibrational 105.293 29.585 24.798 Vibration 1 0.600 1.964 3.932 Vibration 2 0.605 1.947 3.399 Vibration 3 0.632 1.858 2.259 Vibration 4 0.636 1.847 2.179 Vibration 5 0.650 1.803 1.919 Vibration 6 0.660 1.772 1.768 Vibration 7 0.691 1.679 1.432 Vibration 8 0.697 1.662 1.382 Vibration 9 0.723 1.586 1.191 Vibration 10 0.730 1.566 1.147 Vibration 11 0.776 1.444 0.920 Vibration 12 0.876 1.203 0.607 Vibration 13 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.106776D-57 -57.971528 -133.484376 Total V=0 0.126743D+17 16.102925 37.078355 Vib (Bot) 0.173397D-71 -71.760959 -165.235714 Vib (Bot) 1 0.262919D+01 0.419823 0.966677 Vib (Bot) 2 0.199363D+01 0.299644 0.689957 Vib (Bot) 3 0.107238D+01 0.030350 0.069884 Vib (Bot) 4 0.102382D+01 0.010222 0.023537 Vib (Bot) 5 0.877346D+00 -0.056829 -0.130853 Vib (Bot) 6 0.799510D+00 -0.097176 -0.223756 Vib (Bot) 7 0.640548D+00 -0.193449 -0.445432 Vib (Bot) 8 0.618592D+00 -0.208596 -0.480310 Vib (Bot) 9 0.537438D+00 -0.269671 -0.620941 Vib (Bot) 10 0.519140D+00 -0.284715 -0.655581 Vib (Bot) 11 0.428786D+00 -0.367760 -0.846798 Vib (Bot) 12 0.309200D+00 -0.509760 -1.173766 Vib (Bot) 13 0.249897D+00 -0.602239 -1.386707 Vib (V=0) 0.205823D+03 2.313494 5.327017 Vib (V=0) 1 0.317631D+01 0.501923 1.155721 Vib (V=0) 2 0.255537D+01 0.407454 0.938198 Vib (V=0) 3 0.168322D+01 0.226141 0.520708 Vib (V=0) 4 0.163939D+01 0.214681 0.494321 Vib (V=0) 5 0.150982D+01 0.178925 0.411991 Vib (V=0) 6 0.144298D+01 0.159261 0.366712 Vib (V=0) 7 0.131259D+01 0.118129 0.272002 Vib (V=0) 8 0.129540D+01 0.112403 0.258817 Vib (V=0) 9 0.123406D+01 0.091335 0.210307 Vib (V=0) 10 0.122077D+01 0.086633 0.199480 Vib (V=0) 11 0.115868D+01 0.063963 0.147280 Vib (V=0) 12 0.108788D+01 0.036582 0.084232 Vib (V=0) 13 0.105897D+01 0.024884 0.057298 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.499031D+06 5.698128 13.120424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000023 -0.000000198 0.000000049 2 1 0.000000645 -0.000000114 0.000000233 3 1 0.000000048 -0.000000275 -0.000000118 4 1 -0.000000141 -0.000000212 0.000000081 5 6 0.000001055 -0.000000420 -0.000000772 6 1 -0.000000099 0.000000122 0.000000010 7 6 0.000000202 0.000001383 0.000000687 8 1 0.000000174 0.000000146 -0.000000138 9 6 -0.000000662 0.000000115 -0.000000224 10 1 0.000000112 0.000000062 0.000000134 11 1 -0.000000187 -0.000000457 0.000000049 12 6 0.000000159 0.000000087 -0.000000140 13 1 0.000000178 0.000000009 -0.000000296 14 1 0.000000230 0.000000005 0.000000235 15 1 0.000000132 0.000000307 -0.000000041 16 8 -0.000002005 0.000008066 -0.000001398 17 8 0.000000033 -0.000008200 0.000002158 18 1 -0.000000758 0.000000074 -0.000001405 19 8 -0.000002029 0.000003840 0.000004690 20 8 0.000002937 -0.000004340 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008200 RMS 0.000001977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007891 RMS 0.000001085 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20178 0.00181 0.00200 0.00223 0.00304 Eigenvalues --- 0.00742 0.01820 0.02425 0.03563 0.03729 Eigenvalues --- 0.03903 0.04029 0.04466 0.04493 0.04555 Eigenvalues --- 0.04597 0.05491 0.06087 0.06529 0.07236 Eigenvalues --- 0.07543 0.08192 0.10855 0.12300 0.12331 Eigenvalues --- 0.12726 0.13122 0.14298 0.14866 0.15865 Eigenvalues --- 0.16236 0.19780 0.20621 0.21654 0.22637 Eigenvalues --- 0.25358 0.25833 0.26535 0.27540 0.28577 Eigenvalues --- 0.30190 0.32021 0.32513 0.33598 0.33716 Eigenvalues --- 0.33982 0.34106 0.34346 0.34419 0.34597 Eigenvalues --- 0.34741 0.34980 0.35070 0.41960 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.64607 -0.64182 -0.26019 0.26013 0.07850 R10 D31 D21 A35 A8 1 -0.06786 -0.05165 0.04887 -0.04320 0.04156 Angle between quadratic step and forces= 77.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003172 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 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R2 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R3 2.05580 0.00000 0.00000 0.00000 0.00000 2.05580 R4 2.86029 0.00000 0.00000 0.00000 0.00000 2.86029 R5 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R6 2.88493 0.00000 0.00000 0.00000 0.00000 2.88493 R7 2.73282 0.00000 0.00000 -0.00001 -0.00001 2.73281 R8 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R9 2.87339 0.00000 0.00000 0.00000 0.00000 2.87340 R10 2.74328 0.00000 0.00000 0.00000 0.00000 2.74329 R11 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R12 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R13 2.87750 0.00000 0.00000 0.00000 0.00000 2.87749 R14 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R16 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R17 2.56840 0.00001 0.00000 0.00002 0.00002 2.56843 R18 2.22766 0.00000 0.00000 0.00000 0.00000 2.22766 R19 2.21815 0.00000 0.00000 -0.00001 -0.00001 2.21813 R20 2.56959 0.00001 0.00000 0.00002 0.00002 2.56961 A1 1.89391 0.00000 0.00000 0.00000 0.00000 1.89391 A2 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A3 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A4 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A5 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A6 1.91976 0.00000 0.00000 0.00000 0.00000 1.91976 A7 1.93612 0.00000 0.00000 0.00000 0.00000 1.93612 A8 1.98240 0.00000 0.00000 0.00000 0.00000 1.98239 A9 1.84651 0.00000 0.00000 0.00000 0.00000 1.84651 A10 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A11 1.85739 0.00000 0.00000 0.00001 0.00001 1.85740 A12 1.94905 0.00000 0.00000 -0.00001 -0.00001 1.94905 A13 1.86753 0.00000 0.00000 0.00000 0.00000 1.86754 A14 2.02252 0.00000 0.00000 -0.00001 -0.00001 2.02251 A15 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A16 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A17 1.76764 0.00000 0.00000 0.00000 0.00000 1.76764 A18 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A19 1.90959 0.00000 0.00000 0.00000 0.00000 1.90959 A20 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A21 1.97243 0.00000 0.00000 0.00000 0.00000 1.97243 A22 1.86584 0.00000 0.00000 0.00000 0.00000 1.86584 A23 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A24 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A25 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A26 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A27 1.94049 0.00000 0.00000 0.00000 0.00000 1.94049 A28 1.88328 0.00000 0.00000 0.00000 0.00000 1.88328 A29 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A30 1.88588 0.00000 0.00000 0.00000 0.00000 1.88588 A31 1.92438 0.00000 0.00000 0.00000 0.00000 1.92437 A32 1.80382 0.00000 0.00000 -0.00001 -0.00001 1.80381 A33 2.80596 0.00000 0.00000 0.00002 0.00002 2.80597 A34 1.93662 0.00000 0.00000 0.00000 0.00000 1.93662 A35 1.80763 0.00000 0.00000 0.00001 0.00001 1.80764 D1 2.97030 0.00000 0.00000 -0.00003 -0.00003 2.97027 D2 -1.18091 0.00000 0.00000 -0.00003 -0.00003 -1.18094 D3 0.96303 0.00000 0.00000 -0.00004 -0.00004 0.96299 D4 -1.21374 0.00000 0.00000 -0.00003 -0.00003 -1.21377 D5 0.91824 0.00000 0.00000 -0.00003 -0.00003 0.91821 D6 3.06217 0.00000 0.00000 -0.00004 -0.00004 3.06214 D7 0.87597 0.00000 0.00000 -0.00003 -0.00003 0.87594 D8 3.00794 0.00000 0.00000 -0.00003 -0.00003 3.00791 D9 -1.13131 0.00000 0.00000 -0.00004 -0.00004 -1.13134 D10 -1.12811 0.00000 0.00000 0.00003 0.00003 -1.12808 D11 1.01541 0.00000 0.00000 0.00004 0.00004 1.01545 D12 -3.03179 0.00000 0.00000 0.00003 0.00003 -3.03176 D13 1.02991 0.00000 0.00000 0.00003 0.00003 1.02993 D14 -3.10976 0.00000 0.00000 0.00003 0.00003 -3.10973 D15 -0.87378 0.00000 0.00000 0.00003 0.00003 -0.87375 D16 3.06862 0.00000 0.00000 0.00003 0.00003 3.06866 D17 -1.07104 0.00000 0.00000 0.00004 0.00004 -1.07100 D18 1.16494 0.00000 0.00000 0.00003 0.00003 1.16497 D19 2.77560 0.00000 0.00000 -0.00001 -0.00001 2.77560 D20 0.71502 0.00000 0.00000 -0.00001 -0.00001 0.71501 D21 -1.34260 0.00000 0.00000 -0.00001 -0.00001 -1.34261 D22 0.96318 0.00000 0.00000 -0.00005 -0.00005 0.96313 D23 -1.05426 0.00000 0.00000 -0.00005 -0.00005 -1.05431 D24 3.11957 0.00000 0.00000 -0.00005 -0.00005 3.11952 D25 3.08084 0.00000 0.00000 -0.00004 -0.00004 3.08079 D26 1.06340 0.00000 0.00000 -0.00004 -0.00004 1.06336 D27 -1.04595 0.00000 0.00000 -0.00004 -0.00004 -1.04600 D28 -1.25244 0.00000 0.00000 -0.00004 -0.00004 -1.25248 D29 3.01331 0.00000 0.00000 -0.00004 -0.00004 3.01327 D30 0.90396 0.00000 0.00000 -0.00004 -0.00004 0.90392 D31 -1.31626 0.00000 0.00000 0.00000 0.00000 -1.31626 D32 2.99750 0.00000 0.00000 -0.00001 -0.00001 2.99750 D33 0.95617 0.00000 0.00000 -0.00001 -0.00001 0.95616 D34 0.97966 0.00000 0.00000 -0.00001 -0.00001 0.97965 D35 3.06983 0.00000 0.00000 -0.00001 -0.00001 3.06982 D36 -1.12036 0.00000 0.00000 -0.00001 -0.00001 -1.12037 D37 3.12574 0.00000 0.00000 -0.00001 -0.00001 3.12573 D38 -1.06728 0.00000 0.00000 -0.00001 -0.00001 -1.06729 D39 1.02572 0.00000 0.00000 -0.00001 -0.00001 1.02571 D40 -1.10599 0.00000 0.00000 -0.00001 -0.00001 -1.10600 D41 0.98417 0.00000 0.00000 -0.00001 -0.00001 0.98416 D42 3.07717 0.00000 0.00000 -0.00001 -0.00001 3.07716 D43 1.21728 0.00000 0.00000 0.00000 0.00000 1.21728 D44 -0.54549 0.00000 0.00000 -0.00010 -0.00010 -0.54559 D45 -0.61462 0.00000 0.00000 0.00013 0.00013 -0.61449 D46 1.23365 0.00000 0.00000 -0.00004 -0.00004 1.23361 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-2.967804D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5136 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4461 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0932 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5205 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4517 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0914 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3591 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1788 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1738 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3598 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5131 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3991 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0518 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6231 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1966 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9941 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9314 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.5829 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.797 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.2174 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.4207 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.6724 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0018 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.8818 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.7093 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7928 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.2783 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.0583 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4115 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.2143 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.012 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9046 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4798 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5873 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2196 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.4085 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.1821 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9041 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9421 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0529 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.2586 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.3513 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.7695 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.9602 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.5695 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 170.1858 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -67.6611 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.1773 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -69.542 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 52.6112 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.4495 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 50.1893 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 172.3425 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.8192 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -64.6358 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 58.1788 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -173.709 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 59.0093 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -178.1761 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -50.0639 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 175.8192 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -61.3662 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 66.746 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 159.0304 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 40.9677 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -76.9254 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 55.1859 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -60.4047 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 178.7383 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 176.519 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 60.9284 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -59.9286 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -71.7594 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 172.65 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 51.7931 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -75.416 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 171.7442 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 54.7843 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 56.1306 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 175.8882 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -64.1918 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.0919 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -61.1505 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 58.7695 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -63.3686 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 56.389 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 176.309 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 69.7452 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -31.2544 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -35.2151 -DE/DX = 0.0 ! ! 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 2 days 5 hours 38 minutes 1.3 seconds. File lengths (MBytes): RWF= 1343 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 22:31:23 2017.