Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/508955/Gau-21244.inp" -scrdir="/scratch/webmo-13362/508955/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21245. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-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=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C4H8O3 trans-2butene molozonide TS ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 2 B5 1 A4 5 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 H 2 B9 1 A8 5 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.37085 B2 2.34088 B3 1.29515 B4 2.3257 B5 1.49636 B6 1.09504 B7 1.09417 B8 1.0989 B9 1.08873 B10 1.49976 B11 1.09491 B12 1.09488 B13 1.09924 B14 1.08774 A1 99.6063 A2 98.40823 A3 95.26808 A4 123.75839 A5 110.72176 A6 111.33811 A7 110.64376 A8 118.38138 A9 123.64567 A10 111.20207 A11 111.5722 A12 110.50162 A13 118.4289 D1 -1.9117 D2 -21.76022 D3 80.89705 D4 -133.60489 D5 -13.24356 D6 107.34845 D7 -109.05046 D8 84.86613 D9 -135.9705 D10 -14.74715 D11 105.22094 D12 -105.59909 Add virtual bond connecting atoms O3 and C2 Dist= 4.42D+00. Add virtual bond connecting atoms O3 and H10 Dist= 4.65D+00. Add virtual bond connecting atoms O5 and C1 Dist= 4.39D+00. Add virtual bond connecting atoms O5 and H15 Dist= 4.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 estimate D2E/DX2 ! ! R2 R(1,5) 2.3257 estimate D2E/DX2 ! ! R3 R(1,11) 1.4998 estimate D2E/DX2 ! ! R4 R(1,15) 1.0877 estimate D2E/DX2 ! ! R5 R(2,3) 2.3409 estimate D2E/DX2 ! ! R6 R(2,6) 1.4964 estimate D2E/DX2 ! ! R7 R(2,10) 1.0887 estimate D2E/DX2 ! ! R8 R(3,4) 1.2951 estimate D2E/DX2 ! ! R9 R(3,10) 2.46 estimate D2E/DX2 ! ! R10 R(4,5) 1.295 estimate D2E/DX2 ! ! R11 R(5,15) 2.428 estimate D2E/DX2 ! ! R12 R(6,7) 1.095 estimate D2E/DX2 ! ! R13 R(6,8) 1.0942 estimate D2E/DX2 ! ! R14 R(6,9) 1.0989 estimate D2E/DX2 ! ! R15 R(11,12) 1.0949 estimate D2E/DX2 ! ! R16 R(11,13) 1.0949 estimate D2E/DX2 ! ! R17 R(11,14) 1.0992 estimate D2E/DX2 ! ! A1 A(2,1,5) 95.2681 estimate D2E/DX2 ! ! A2 A(2,1,11) 123.6457 estimate D2E/DX2 ! ! A3 A(2,1,15) 118.4289 estimate D2E/DX2 ! ! A4 A(5,1,11) 100.7381 estimate D2E/DX2 ! ! A5 A(11,1,15) 117.1386 estimate D2E/DX2 ! ! A6 A(1,2,3) 99.6063 estimate D2E/DX2 ! ! A7 A(1,2,6) 123.7584 estimate D2E/DX2 ! ! A8 A(1,2,10) 118.3814 estimate D2E/DX2 ! ! A9 A(3,2,6) 94.9845 estimate D2E/DX2 ! ! A10 A(6,2,10) 117.1499 estimate D2E/DX2 ! ! A11 A(2,3,4) 98.4082 estimate D2E/DX2 ! ! A12 A(4,3,10) 108.6968 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.9553 estimate D2E/DX2 ! ! A14 A(1,5,4) 95.0799 estimate D2E/DX2 ! ! A15 A(4,5,15) 121.1365 estimate D2E/DX2 ! ! A16 A(2,6,7) 110.7218 estimate D2E/DX2 ! ! A17 A(2,6,8) 111.3381 estimate D2E/DX2 ! ! A18 A(2,6,9) 110.6438 estimate D2E/DX2 ! ! A19 A(7,6,8) 108.1555 estimate D2E/DX2 ! ! A20 A(7,6,9) 107.4702 estimate D2E/DX2 ! ! A21 A(8,6,9) 108.3796 estimate D2E/DX2 ! ! A22 A(1,11,12) 111.2021 estimate D2E/DX2 ! ! A23 A(1,11,13) 111.5722 estimate D2E/DX2 ! ! A24 A(1,11,14) 110.5016 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.4492 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.1063 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.8385 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -21.7602 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 80.897 estimate D2E/DX2 ! ! D3 D(5,1,2,10) -109.0505 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 84.8661 estimate D2E/DX2 ! ! D5 D(11,1,2,6) -172.4766 estimate D2E/DX2 ! ! D6 D(11,1,2,10) -2.4241 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -105.5991 estimate D2E/DX2 ! ! D8 D(15,1,2,6) -2.9418 estimate D2E/DX2 ! ! D9 D(15,1,2,10) 167.1107 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 54.0202 estimate D2E/DX2 ! ! D11 D(11,1,5,4) -71.6986 estimate D2E/DX2 ! ! D12 D(2,1,11,12) -135.9705 estimate D2E/DX2 ! ! D13 D(2,1,11,13) -14.7471 estimate D2E/DX2 ! ! D14 D(2,1,11,14) 105.2209 estimate D2E/DX2 ! ! D15 D(5,1,11,12) -32.1741 estimate D2E/DX2 ! ! D16 D(5,1,11,13) 89.0492 estimate D2E/DX2 ! ! D17 D(5,1,11,14) -150.9827 estimate D2E/DX2 ! ! D18 D(15,1,11,12) 54.3699 estimate D2E/DX2 ! ! D19 D(15,1,11,13) 175.5933 estimate D2E/DX2 ! ! D20 D(15,1,11,14) -64.4387 estimate D2E/DX2 ! ! D21 D(1,2,3,4) -1.9117 estimate D2E/DX2 ! ! D22 D(6,2,3,4) -127.3971 estimate D2E/DX2 ! ! D23 D(1,2,6,7) -133.6049 estimate D2E/DX2 ! ! D24 D(1,2,6,8) -13.2436 estimate D2E/DX2 ! ! D25 D(1,2,6,9) 107.3485 estimate D2E/DX2 ! ! D26 D(3,2,6,7) -28.548 estimate D2E/DX2 ! ! D27 D(3,2,6,8) 91.8133 estimate D2E/DX2 ! ! D28 D(3,2,6,9) -147.5947 estimate D2E/DX2 ! ! D29 D(10,2,6,7) 56.2296 estimate D2E/DX2 ! ! D30 D(10,2,6,8) 176.5909 estimate D2E/DX2 ! ! D31 D(10,2,6,9) -62.8171 estimate D2E/DX2 ! ! D32 D(2,3,4,5) 50.6567 estimate D2E/DX2 ! ! D33 D(10,3,4,5) 75.3383 estimate D2E/DX2 ! ! D34 D(3,4,5,1) -64.4531 estimate D2E/DX2 ! ! D35 D(3,4,5,15) -60.3393 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 89 maximum allowed number of steps= 100. 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.370845 3 8 0 2.308058 0.000000 1.761485 4 8 0 2.708474 -0.042741 0.530530 5 8 0 2.150856 0.858549 -0.213536 6 6 0 -0.272595 1.213821 2.202359 7 1 0 0.466443 1.307641 3.004934 8 1 0 -0.238113 2.125826 1.598813 9 1 0 -1.263540 1.146763 2.672577 10 1 0 0.045285 -0.956799 1.888362 11 6 0 0.111721 -1.243508 -0.830948 12 1 0 0.811466 -1.103339 -1.661327 13 1 0 0.448670 -2.097451 -0.234289 14 1 0 -0.862511 -1.502450 -1.269286 15 1 0 -0.257225 0.921333 -0.517837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370845 0.000000 3 O 2.903439 2.340882 0.000000 4 O 2.760275 2.836157 1.295149 0.000000 5 O 2.325701 2.805985 2.159289 1.294950 0.000000 6 C 2.529438 1.496357 2.885741 3.641529 3.440332 7 H 3.310154 2.144234 2.578301 3.601793 3.660257 8 H 2.670587 2.151233 3.320931 3.811337 3.255422 9 H 3.170846 2.146184 3.860241 4.666924 4.480046 10 H 2.117410 1.088733 2.460021 3.125986 3.485240 11 C 1.499756 2.531143 3.618137 3.168373 2.992977 12 H 2.153100 3.327146 3.895226 3.086705 2.781918 13 H 2.157660 2.679004 3.440892 3.148571 3.411130 14 H 2.147643 3.157780 4.636317 4.256997 3.971058 15 H 1.087738 2.117107 3.553145 3.289967 2.428043 6 7 8 9 10 6 C 0.000000 7 H 1.095037 0.000000 8 H 1.094170 1.772851 0.000000 9 H 1.098896 1.768950 1.778491 0.000000 10 H 2.216131 2.559648 3.109137 2.598652 0.000000 11 C 3.922641 4.620409 4.168757 4.458635 2.735189 12 H 4.633842 5.263635 4.707190 5.305783 3.634391 13 H 4.173967 4.699738 4.654890 4.680433 2.443246 14 H 4.447297 5.285044 4.666932 4.766281 3.330551 15 H 2.735919 3.617022 2.435442 3.352943 3.067358 11 12 13 14 15 11 C 0.000000 12 H 1.094907 0.000000 13 H 1.094877 1.776604 0.000000 14 H 1.099236 1.764988 1.773257 0.000000 15 H 2.218264 2.559095 3.113157 2.608787 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.050443 1.166191 0.327059 2 6 0 -1.031725 0.509624 -0.369520 3 8 0 0.049758 -1.533925 -0.735623 4 8 0 1.183020 -1.251398 -0.175885 5 8 0 1.049777 -0.763446 1.016191 6 6 0 -2.241585 -0.096201 0.269463 7 1 0 -2.415342 -1.108020 -0.111506 8 1 0 -2.130248 -0.155566 1.356334 9 1 0 -3.137484 0.499220 0.044937 10 1 0 -1.017690 0.561785 -1.456912 11 6 0 1.075242 1.911581 -0.326007 12 1 0 2.029887 1.697173 0.165422 13 1 0 1.166164 1.655073 -1.386522 14 1 0 0.911316 2.996187 -0.254751 15 1 0 -0.175972 1.297126 1.399567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7429832 2.5158628 1.6416145 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.5548436255 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.11D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.640261968 A.U. after 19 cycles NFock= 19 Conv=0.58D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35471 -19.21517 -19.21264 -10.21893 -10.21807 Alpha occ. eigenvalues -- -10.19307 -10.18719 -1.27599 -1.01547 -0.81755 Alpha occ. eigenvalues -- -0.74270 -0.73363 -0.65445 -0.57177 -0.52602 Alpha occ. eigenvalues -- -0.52488 -0.52027 -0.45623 -0.45530 -0.42470 Alpha occ. eigenvalues -- -0.41282 -0.38626 -0.37144 -0.36203 -0.31057 Alpha occ. eigenvalues -- -0.30192 -0.28882 -0.24255 Alpha virt. eigenvalues -- -0.12639 0.01762 0.10629 0.10925 0.11593 Alpha virt. eigenvalues -- 0.12415 0.15576 0.16474 0.17087 0.17597 Alpha virt. eigenvalues -- 0.17891 0.19975 0.23213 0.28666 0.39008 Alpha virt. eigenvalues -- 0.48157 0.48758 0.52534 0.53986 0.55251 Alpha virt. eigenvalues -- 0.58362 0.66817 0.68037 0.69794 0.71246 Alpha virt. eigenvalues -- 0.72116 0.74272 0.75326 0.82293 0.82808 Alpha virt. eigenvalues -- 0.84939 0.85462 0.87627 0.88400 0.88856 Alpha virt. eigenvalues -- 0.90489 0.91369 0.93721 0.95236 0.95853 Alpha virt. eigenvalues -- 0.99495 1.03717 1.04587 1.07288 1.14114 Alpha virt. eigenvalues -- 1.17486 1.25791 1.32903 1.34826 1.36903 Alpha virt. eigenvalues -- 1.37765 1.43875 1.45058 1.47332 1.55714 Alpha virt. eigenvalues -- 1.62746 1.64321 1.77704 1.79761 1.82966 Alpha virt. eigenvalues -- 1.84009 1.87588 1.93905 1.96060 1.99440 Alpha virt. eigenvalues -- 2.04582 2.06271 2.10704 2.11944 2.19165 Alpha virt. eigenvalues -- 2.25570 2.28726 2.29328 2.34072 2.35601 Alpha virt. eigenvalues -- 2.38143 2.39781 2.44334 2.48955 2.55869 Alpha virt. eigenvalues -- 2.64255 2.73611 2.78253 2.88176 2.91864 Alpha virt. eigenvalues -- 2.92823 3.40592 3.68911 3.82157 4.16522 Alpha virt. eigenvalues -- 4.24719 4.40347 4.54639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878250 0.620440 -0.003884 -0.028284 0.041875 -0.033756 2 C 0.620440 4.854752 0.034745 -0.016965 -0.011043 0.370205 3 O -0.003884 0.034745 8.178787 0.079618 -0.084664 -0.005720 4 O -0.028284 -0.016965 0.079618 7.731928 0.081821 0.000477 5 O 0.041875 -0.011043 -0.084664 0.081821 8.173593 0.001408 6 C -0.033756 0.370205 -0.005720 0.000477 0.001408 5.096651 7 H 0.001230 -0.029467 0.004280 -0.000075 0.000206 0.365997 8 H -0.005978 -0.036239 0.000032 -0.000034 0.001132 0.377712 9 H -0.001046 -0.028966 0.000676 -0.000025 0.000048 0.358310 10 H -0.047561 0.367457 -0.002612 -0.000401 0.000571 -0.048794 11 C 0.365172 -0.037829 -0.000374 0.003559 -0.007178 0.005500 12 H -0.029026 0.001580 -0.000092 0.001600 0.001219 -0.000136 13 H -0.036372 -0.005452 0.000448 0.000338 -0.000467 0.000131 14 H -0.028546 -0.001205 0.000008 -0.000071 0.000468 -0.000181 15 H 0.369460 -0.043295 0.000481 -0.000001 -0.002325 -0.009259 7 8 9 10 11 12 1 C 0.001230 -0.005978 -0.001046 -0.047561 0.365172 -0.029026 2 C -0.029467 -0.036239 -0.028966 0.367457 -0.037829 0.001580 3 O 0.004280 0.000032 0.000676 -0.002612 -0.000374 -0.000092 4 O -0.000075 -0.000034 -0.000025 -0.000401 0.003559 0.001600 5 O 0.000206 0.001132 0.000048 0.000571 -0.007178 0.001219 6 C 0.365997 0.377712 0.358310 -0.048794 0.005500 -0.000136 7 H 0.535107 -0.025072 -0.030520 -0.001448 -0.000125 0.000009 8 H -0.025072 0.541923 -0.028052 0.004258 0.000143 0.000002 9 H -0.030520 -0.028052 0.573496 -0.000652 -0.000191 -0.000002 10 H -0.001448 0.004258 -0.000652 0.571367 -0.009212 0.000097 11 C -0.000125 0.000143 -0.000191 -0.009212 5.112461 0.367674 12 H 0.000009 0.000002 -0.000002 0.000097 0.367674 0.535278 13 H 0.000002 0.000014 -0.000004 0.005980 0.377105 -0.027144 14 H -0.000004 -0.000005 0.000027 0.000188 0.363176 -0.029371 15 H 0.000156 0.005954 0.000173 0.005754 -0.050093 -0.001229 13 14 15 1 C -0.036372 -0.028546 0.369460 2 C -0.005452 -0.001205 -0.043295 3 O 0.000448 0.000008 0.000481 4 O 0.000338 -0.000071 -0.000001 5 O -0.000467 0.000468 -0.002325 6 C 0.000131 -0.000181 -0.009259 7 H 0.000002 -0.000004 0.000156 8 H 0.000014 -0.000005 0.005954 9 H -0.000004 0.000027 0.000173 10 H 0.005980 0.000188 0.005754 11 C 0.377105 0.363176 -0.050093 12 H -0.027144 -0.029371 -0.001229 13 H 0.545711 -0.027790 0.004234 14 H -0.027790 0.558261 -0.000565 15 H 0.004234 -0.000565 0.563742 Mulliken charges: 1 1 C -0.061974 2 C -0.038718 3 O -0.201728 4 O 0.146515 5 O -0.196665 6 C -0.478543 7 H 0.179722 8 H 0.164208 9 H 0.156728 10 H 0.155009 11 C -0.489787 12 H 0.179544 13 H 0.163266 14 H 0.165610 15 H 0.156814 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094840 2 C 0.116291 3 O -0.201728 4 O 0.146515 5 O -0.196665 6 C 0.022115 11 C 0.018632 Electronic spatial extent (au): = 806.4464 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9598 Y= 2.2286 Z= -0.2809 Tot= 2.4427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8007 YY= -41.3738 ZZ= -41.7110 XY= 1.0139 XZ= -0.7191 YZ= -0.2675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1611 YY= -0.4120 ZZ= -0.7491 XY= 1.0139 XZ= -0.7191 YZ= -0.2675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9753 YYY= -10.8855 ZZZ= 0.3365 XYY= 6.0938 XXY= -4.6163 XXZ= -1.6176 XZZ= 0.8550 YZZ= -1.1904 YYZ= 2.2563 XYZ= 0.3995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.9032 YYYY= -405.6623 ZZZZ= -129.5799 XXXY= -9.0090 XXXZ= 4.6276 YYYX= -7.1606 YYYZ= 0.3385 ZZZX= 1.0334 ZZZY= 2.1043 XXYY= -143.4415 XXZZ= -99.7899 YYZZ= -94.5521 XXYZ= 2.1870 YYXZ= 2.1129 ZZXY= -2.1073 N-N= 3.175548436255D+02 E-N=-1.530438011185D+03 KE= 3.792128937906D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043742 0.000087413 0.000065789 2 6 -0.000044312 -0.000078114 -0.000040429 3 8 0.000010083 0.000008634 -0.000008079 4 8 -0.000001377 0.000000106 0.000008995 5 8 0.000000067 -0.000004921 -0.000002688 6 6 0.000016228 0.000057505 0.000037843 7 1 0.000001455 -0.000001762 -0.000003015 8 1 0.000003337 -0.000003204 -0.000003284 9 1 0.000000910 -0.000000390 -0.000002691 10 1 -0.000001373 0.000004272 0.000005892 11 6 0.000029497 -0.000081126 -0.000059101 12 1 -0.000002233 0.000006138 -0.000001545 13 1 0.000009534 0.000005561 0.000001145 14 1 -0.000000051 -0.000001687 0.000008744 15 1 0.000021974 0.000001576 -0.000007577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087413 RMS 0.000030105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089199 RMS 0.000013332 Search for a saddle point. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00769 0.00814 0.01768 0.01908 0.02114 Eigenvalues --- 0.03688 0.03891 0.04224 0.05695 0.05700 Eigenvalues --- 0.05785 0.05857 0.05896 0.07990 0.13490 Eigenvalues --- 0.14890 0.15273 0.15493 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17020 Eigenvalues --- 0.19990 0.32403 0.32616 0.32763 0.33381 Eigenvalues --- 0.33767 0.33804 0.34237 0.34252 0.34255 Eigenvalues --- 0.34335 0.47239 0.62580 0.65668 Eigenvectors required to have negative eigenvalues: D18 D19 D20 D15 D12 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D16 D17 D13 D14 D25 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=7.691777007D-03 Lambda=-9.65771206D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030568 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59052 -0.00001 0.00000 -0.00000 -0.00000 2.59052 R2 4.39494 0.00000 0.00000 0.00008 0.00008 4.39502 R3 2.83413 0.00009 0.00000 0.00028 0.00028 2.83440 R4 2.05553 0.00000 0.00000 0.00001 0.00001 2.05553 R5 4.42363 0.00000 0.00000 0.00019 0.00019 4.42382 R6 2.82771 0.00005 0.00000 0.00016 0.00016 2.82787 R7 2.05741 -0.00000 0.00000 -0.00001 -0.00001 2.05740 R8 2.44748 -0.00001 0.00000 -0.00002 -0.00002 2.44746 R9 4.64877 0.00001 0.00000 0.00012 0.00012 4.64889 R10 2.44710 -0.00000 0.00000 -0.00000 -0.00000 2.44710 R11 4.58834 -0.00000 0.00000 -0.00034 -0.00034 4.58800 R12 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 R13 2.06768 -0.00000 0.00000 -0.00000 -0.00000 2.06768 R14 2.07661 -0.00000 0.00000 -0.00001 -0.00001 2.07661 R15 2.06907 0.00000 0.00000 0.00000 0.00000 2.06908 R16 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 R17 2.07725 -0.00000 0.00000 -0.00001 -0.00001 2.07725 A1 1.66274 0.00000 0.00000 0.00001 0.00001 1.66275 A2 2.15802 -0.00000 0.00000 -0.00001 -0.00001 2.15802 A3 2.06697 0.00001 0.00000 0.00007 0.00007 2.06705 A4 1.75821 -0.00001 0.00000 -0.00020 -0.00020 1.75801 A5 2.04445 -0.00000 0.00000 0.00001 0.00001 2.04446 A6 1.73846 -0.00000 0.00000 -0.00007 -0.00007 1.73839 A7 2.15999 -0.00000 0.00000 -0.00004 -0.00004 2.15995 A8 2.06614 0.00001 0.00000 0.00008 0.00008 2.06622 A9 1.65779 -0.00001 0.00000 -0.00023 -0.00023 1.65756 A10 2.04465 -0.00000 0.00000 0.00002 0.00002 2.04467 A11 1.71755 0.00000 0.00000 0.00000 0.00000 1.71755 A12 1.89712 0.00000 0.00000 0.00007 0.00007 1.89719 A13 1.97144 -0.00000 0.00000 -0.00001 -0.00001 1.97143 A14 1.65946 0.00000 0.00000 -0.00002 -0.00002 1.65943 A15 2.11423 0.00000 0.00000 0.00001 0.00001 2.11424 A16 1.93246 -0.00000 0.00000 -0.00003 -0.00003 1.93243 A17 1.94322 -0.00001 0.00000 -0.00004 -0.00004 1.94317 A18 1.93110 0.00000 0.00000 0.00001 0.00001 1.93111 A19 1.88767 0.00000 0.00000 0.00000 0.00000 1.88768 A20 1.87571 0.00000 0.00000 0.00003 0.00003 1.87574 A21 1.89158 0.00000 0.00000 0.00003 0.00003 1.89161 A22 1.94084 -0.00001 0.00000 -0.00005 -0.00005 1.94080 A23 1.94730 -0.00000 0.00000 -0.00003 -0.00003 1.94727 A24 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A25 1.89280 0.00000 0.00000 0.00001 0.00001 1.89280 A26 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A27 1.88214 0.00000 0.00000 0.00004 0.00004 1.88217 D1 -0.37979 0.00000 0.00000 -0.00008 -0.00008 -0.37987 D2 1.41192 -0.00001 0.00000 -0.00043 -0.00043 1.41149 D3 -1.90329 0.00000 0.00000 -0.00003 -0.00003 -1.90331 D4 1.48119 -0.00001 0.00000 -0.00032 -0.00032 1.48087 D5 -3.01028 -0.00003 0.00000 -0.00067 -0.00067 -3.01096 D6 -0.04231 -0.00001 0.00000 -0.00027 -0.00027 -0.04258 D7 -1.84305 0.00000 0.00000 0.00015 0.00015 -1.84290 D8 -0.05134 -0.00001 0.00000 -0.00020 -0.00020 -0.05154 D9 2.91663 0.00000 0.00000 0.00020 0.00020 2.91684 D10 0.94283 -0.00000 0.00000 0.00013 0.00013 0.94296 D11 -1.25138 -0.00000 0.00000 0.00018 0.00018 -1.25120 D12 -2.37313 0.00000 0.00000 0.00071 0.00071 -2.37243 D13 -0.25739 -0.00000 0.00000 0.00066 0.00066 -0.25673 D14 1.83645 0.00000 0.00000 0.00068 0.00068 1.83714 D15 -0.56154 -0.00000 0.00000 0.00057 0.00057 -0.56097 D16 1.55420 -0.00000 0.00000 0.00052 0.00052 1.55472 D17 -2.63514 -0.00000 0.00000 0.00055 0.00055 -2.63459 D18 0.94893 -0.00001 0.00000 0.00023 0.00023 0.94917 D19 3.06468 -0.00001 0.00000 0.00018 0.00018 3.06486 D20 -1.12467 -0.00001 0.00000 0.00021 0.00021 -1.12445 D21 -0.03337 -0.00001 0.00000 0.00010 0.00010 -0.03327 D22 -2.22350 0.00000 0.00000 0.00022 0.00022 -2.22328 D23 -2.33185 0.00001 0.00000 0.00021 0.00021 -2.33164 D24 -0.23114 0.00001 0.00000 0.00017 0.00017 -0.23098 D25 1.87358 0.00001 0.00000 0.00019 0.00019 1.87377 D26 -0.49826 -0.00000 0.00000 -0.00005 -0.00005 -0.49831 D27 1.60244 -0.00000 0.00000 -0.00009 -0.00009 1.60235 D28 -2.57601 -0.00000 0.00000 -0.00007 -0.00007 -2.57609 D29 0.98139 -0.00001 0.00000 -0.00019 -0.00019 0.98120 D30 3.08209 -0.00001 0.00000 -0.00024 -0.00024 3.08186 D31 -1.09637 -0.00001 0.00000 -0.00022 -0.00022 -1.09658 D32 0.88413 0.00000 0.00000 -0.00001 -0.00001 0.88412 D33 1.31490 0.00000 0.00000 -0.00005 -0.00005 1.31485 D34 -1.12492 0.00000 0.00000 -0.00004 -0.00004 -1.12496 D35 -1.05312 0.00000 0.00000 -0.00013 -0.00013 -1.05325 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.841470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3257 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4998 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3409 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4964 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.0887 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2951 -DE/DX = 0.0 ! ! R9 R(3,10) 2.46 -DE/DX = 0.0 ! ! R10 R(4,5) 1.295 -DE/DX = 0.0 ! ! R11 R(5,15) 2.428 -DE/DX = 0.0 ! ! R12 R(6,7) 1.095 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0989 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0949 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0949 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,5) 95.2681 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6457 -DE/DX = 0.0 ! ! A3 A(2,1,15) 118.4289 -DE/DX = 0.0 ! ! A4 A(5,1,11) 100.7381 -DE/DX = 0.0 ! ! A5 A(11,1,15) 117.1386 -DE/DX = 0.0 ! ! A6 A(1,2,3) 99.6063 -DE/DX = 0.0 ! ! A7 A(1,2,6) 123.7584 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.3814 -DE/DX = 0.0 ! ! A9 A(3,2,6) 94.9845 -DE/DX = 0.0 ! ! A10 A(6,2,10) 117.1499 -DE/DX = 0.0 ! ! A11 A(2,3,4) 98.4082 -DE/DX = 0.0 ! ! A12 A(4,3,10) 108.6968 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.9553 -DE/DX = 0.0 ! ! A14 A(1,5,4) 95.0799 -DE/DX = 0.0 ! ! A15 A(4,5,15) 121.1365 -DE/DX = 0.0 ! ! A16 A(2,6,7) 110.7218 -DE/DX = 0.0 ! ! A17 A(2,6,8) 111.3381 -DE/DX = 0.0 ! ! A18 A(2,6,9) 110.6438 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.1555 -DE/DX = 0.0 ! ! A20 A(7,6,9) 107.4702 -DE/DX = 0.0 ! ! A21 A(8,6,9) 108.3796 -DE/DX = 0.0 ! ! A22 A(1,11,12) 111.2021 -DE/DX = 0.0 ! ! A23 A(1,11,13) 111.5722 -DE/DX = 0.0 ! ! A24 A(1,11,14) 110.5016 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.4492 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.1063 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.8385 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -21.7602 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 80.897 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -109.0505 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 84.8661 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) -172.4766 -DE/DX = 0.0 ! ! D6 D(11,1,2,10) -2.4241 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -105.5991 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) -2.9418 -DE/DX = 0.0 ! ! D9 D(15,1,2,10) 167.1107 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 54.0202 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) -71.6986 -DE/DX = 0.0 ! ! D12 D(2,1,11,12) -135.9705 -DE/DX = 0.0 ! ! D13 D(2,1,11,13) -14.7471 -DE/DX = 0.0 ! ! D14 D(2,1,11,14) 105.2209 -DE/DX = 0.0 ! ! D15 D(5,1,11,12) -32.1741 -DE/DX = 0.0 ! ! D16 D(5,1,11,13) 89.0492 -DE/DX = 0.0 ! ! D17 D(5,1,11,14) -150.9827 -DE/DX = 0.0 ! ! D18 D(15,1,11,12) 54.3699 -DE/DX = 0.0 ! ! D19 D(15,1,11,13) 175.5933 -DE/DX = 0.0 ! ! D20 D(15,1,11,14) -64.4387 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) -1.9117 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) -127.3971 -DE/DX = 0.0 ! ! D23 D(1,2,6,7) -133.6049 -DE/DX = 0.0 ! ! D24 D(1,2,6,8) -13.2436 -DE/DX = 0.0 ! ! D25 D(1,2,6,9) 107.3485 -DE/DX = 0.0 ! ! D26 D(3,2,6,7) -28.548 -DE/DX = 0.0 ! ! D27 D(3,2,6,8) 91.8133 -DE/DX = 0.0 ! ! D28 D(3,2,6,9) -147.5947 -DE/DX = 0.0 ! ! D29 D(10,2,6,7) 56.2296 -DE/DX = 0.0 ! ! D30 D(10,2,6,8) 176.5909 -DE/DX = 0.0 ! ! D31 D(10,2,6,9) -62.8171 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) 50.6567 -DE/DX = 0.0 ! ! D33 D(10,3,4,5) 75.3383 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) -64.4531 -DE/DX = 0.0 ! ! D35 D(3,4,5,15) -60.3393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.000000 2 6 0 0.000000 0.000000 1.370845 3 8 0 2.308058 0.000000 1.761485 4 8 0 2.708474 -0.042741 0.530530 5 8 0 2.150856 0.858549 -0.213536 6 6 0 -0.272595 1.213821 2.202359 7 1 0 0.466443 1.307641 3.004934 8 1 0 -0.238113 2.125826 1.598813 9 1 0 -1.263540 1.146763 2.672577 10 1 0 0.045285 -0.956799 1.888362 11 6 0 0.111721 -1.243508 -0.830948 12 1 0 0.811466 -1.103339 -1.661327 13 1 0 0.448670 -2.097451 -0.234289 14 1 0 -0.862511 -1.502450 -1.269286 15 1 0 -0.257225 0.921333 -0.517837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370845 0.000000 3 O 2.903439 2.340882 0.000000 4 O 2.760275 2.836157 1.295149 0.000000 5 O 2.325701 2.805985 2.159289 1.294950 0.000000 6 C 2.529438 1.496357 2.885741 3.641529 3.440332 7 H 3.310154 2.144234 2.578301 3.601793 3.660257 8 H 2.670587 2.151233 3.320931 3.811337 3.255422 9 H 3.170846 2.146184 3.860241 4.666924 4.480046 10 H 2.117410 1.088733 2.460021 3.125986 3.485240 11 C 1.499756 2.531143 3.618137 3.168373 2.992977 12 H 2.153100 3.327146 3.895226 3.086705 2.781918 13 H 2.157660 2.679004 3.440892 3.148571 3.411130 14 H 2.147643 3.157780 4.636317 4.256997 3.971058 15 H 1.087738 2.117107 3.553145 3.289967 2.428043 6 7 8 9 10 6 C 0.000000 7 H 1.095037 0.000000 8 H 1.094170 1.772851 0.000000 9 H 1.098896 1.768950 1.778491 0.000000 10 H 2.216131 2.559648 3.109137 2.598652 0.000000 11 C 3.922641 4.620409 4.168757 4.458635 2.735189 12 H 4.633842 5.263635 4.707190 5.305783 3.634391 13 H 4.173967 4.699738 4.654890 4.680433 2.443246 14 H 4.447297 5.285044 4.666932 4.766281 3.330551 15 H 2.735919 3.617022 2.435442 3.352943 3.067358 11 12 13 14 15 11 C 0.000000 12 H 1.094907 0.000000 13 H 1.094877 1.776604 0.000000 14 H 1.099236 1.764988 1.773257 0.000000 15 H 2.218264 2.559095 3.113157 2.608787 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.050443 1.166191 0.327059 2 6 0 -1.031725 0.509624 -0.369520 3 8 0 0.049758 -1.533925 -0.735623 4 8 0 1.183020 -1.251398 -0.175885 5 8 0 1.049777 -0.763446 1.016191 6 6 0 -2.241585 -0.096201 0.269463 7 1 0 -2.415342 -1.108020 -0.111506 8 1 0 -2.130248 -0.155566 1.356334 9 1 0 -3.137484 0.499220 0.044937 10 1 0 -1.017690 0.561785 -1.456912 11 6 0 1.075242 1.911581 -0.326007 12 1 0 2.029887 1.697173 0.165422 13 1 0 1.166164 1.655073 -1.386522 14 1 0 0.911316 2.996187 -0.254751 15 1 0 -0.175972 1.297126 1.399567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7429832 2.5158628 1.6416145 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 O,1,B4,2,A3,3,D2,0 C,2,B5,1,A4,5,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,6,B8,2,A7,1,D6,0 H,2,B9,1,A8,5,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.37084532 B2=2.34088218 B3=1.29514899 B4=2.32570117 B5=1.49635705 B6=1.09503724 B7=1.09417033 B8=1.09889631 B9=1.0887328 B10=1.49975604 B11=1.09490654 B12=1.09487681 B13=1.09923579 B14=1.08773844 A1=99.60629981 A2=98.40823015 A3=95.26807743 A4=123.7583852 A5=110.7217593 A6=111.3381121 A7=110.64376 A8=118.3813796 A9=123.6456697 A10=111.2020712 A11=111.5721979 A12=110.5016229 A13=118.4288988 D1=-1.91169752 D2=-21.76022312 D3=80.89704826 D4=-133.6048888 D5=-13.24355527 D6=107.3484512 D7=-109.0504641 D8=84.86612872 D9=-135.9705028 D10=-14.74714783 D11=105.2209393 D12=-105.5990866 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FTS\RB3LYP\6-31G(d)\C4H8O3\BESSELMAN\23-Jul-2020\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C4H8O3 trans-2butene molozonide TS\\0,1\C,0.,0.,0.\C,0.,0.,1.370 84532\O,2.3080576188,0.,1.7614850869\O,2.7084740221,-0.0427407697,0.53 05298373\O,2.15085592,0.8585493883,-0.2135361159\C,-0.2725953552,1.213 8210237,2.2023588309\H,0.4664427517,1.3076407282,3.0049341253\H,-0.238 1133451,2.1258257523,1.5988134155\H,-1.2635401395,1.1467631441,2.67257 66381\H,0.0452848486,-0.9567994361,1.888361729\C,0.1117211542,-1.24350 8094,-0.8309477567\H,0.8114659119,-1.1033386225,-1.6613272618\H,0.4486 69544,-2.0974514081,-0.2342888691\H,-0.8625107062,-1.5024500786,-1.269 2862756\H,-0.2572250043,0.9213331479,-0.5178372733\\Version=ES64L-G16R evC.01\State=1-A\HF=-382.640262\RMSD=5.754e-09\RMSF=3.011e-05\Dipole=- 0.9199011,-0.2619515,-0.0934757\Quadrupole=-0.5934568,0.3340088,0.2594 48,-0.3247653,-0.2376475,1.0201636\PG=C01 [X(C4H8O3)]\\@ The archive entry for this job was punched. YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 15:55:42 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/508955/Gau-21245.chk" ---------------------------------- C4H8O3 trans-2butene molozonide TS ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.37084532 O,0,2.3080576188,0.,1.7614850869 O,0,2.7084740221,-0.0427407697,0.5305298373 O,0,2.15085592,0.8585493883,-0.2135361159 C,0,-0.2725953552,1.2138210237,2.2023588309 H,0,0.4664427517,1.3076407282,3.0049341253 H,0,-0.2381133451,2.1258257523,1.5988134155 H,0,-1.2635401395,1.1467631441,2.6725766381 H,0,0.0452848486,-0.9567994361,1.888361729 C,0,0.1117211542,-1.243508094,-0.8309477567 H,0,0.8114659119,-1.1033386225,-1.6613272618 H,0,0.448669544,-2.0974514081,-0.2342888691 H,0,-0.8625107062,-1.5024500786,-1.2692862756 H,0,-0.2572250043,0.9213331479,-0.5178372733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.3257 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4998 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0877 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.3409 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4964 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.2951 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.46 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.295 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.428 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0992 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 95.2681 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 123.6457 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 118.4289 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 100.7381 calculate D2E/DX2 analytically ! ! A5 A(11,1,15) 117.1386 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 99.6063 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 123.7584 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 118.3814 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 94.9845 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 117.1499 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 98.4082 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 108.6968 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.9553 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 95.0799 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 121.1365 calculate D2E/DX2 analytically ! ! A16 A(2,6,7) 110.7218 calculate D2E/DX2 analytically ! ! A17 A(2,6,8) 111.3381 calculate D2E/DX2 analytically ! ! A18 A(2,6,9) 110.6438 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 108.1555 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 107.4702 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 108.3796 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 111.2021 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 111.5722 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 110.5016 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.4492 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.1063 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.8385 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -21.7602 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 80.897 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -109.0505 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 84.8661 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,6) -172.4766 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,10) -2.4241 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -105.5991 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) -2.9418 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,10) 167.1107 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 54.0202 calculate D2E/DX2 analytically ! ! D11 D(11,1,5,4) -71.6986 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,12) -135.9705 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,13) -14.7471 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,14) 105.2209 calculate D2E/DX2 analytically ! ! D15 D(5,1,11,12) -32.1741 calculate D2E/DX2 analytically ! ! D16 D(5,1,11,13) 89.0492 calculate D2E/DX2 analytically ! ! D17 D(5,1,11,14) -150.9827 calculate D2E/DX2 analytically ! ! D18 D(15,1,11,12) 54.3699 calculate D2E/DX2 analytically ! ! D19 D(15,1,11,13) 175.5933 calculate D2E/DX2 analytically ! ! D20 D(15,1,11,14) -64.4387 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) -1.9117 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) -127.3971 calculate D2E/DX2 analytically ! ! D23 D(1,2,6,7) -133.6049 calculate D2E/DX2 analytically ! ! D24 D(1,2,6,8) -13.2436 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,9) 107.3485 calculate D2E/DX2 analytically ! ! D26 D(3,2,6,7) -28.548 calculate D2E/DX2 analytically ! ! D27 D(3,2,6,8) 91.8133 calculate D2E/DX2 analytically ! ! D28 D(3,2,6,9) -147.5947 calculate D2E/DX2 analytically ! ! D29 D(10,2,6,7) 56.2296 calculate D2E/DX2 analytically ! ! D30 D(10,2,6,8) 176.5909 calculate D2E/DX2 analytically ! ! D31 D(10,2,6,9) -62.8171 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) 50.6567 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,5) 75.3383 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,1) -64.4531 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,15) -60.3393 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.000000 -0.000000 -0.000000 2 6 0 0.000000 0.000000 1.370845 3 8 0 2.308058 0.000000 1.761485 4 8 0 2.708474 -0.042741 0.530530 5 8 0 2.150856 0.858549 -0.213536 6 6 0 -0.272595 1.213821 2.202359 7 1 0 0.466443 1.307641 3.004934 8 1 0 -0.238113 2.125826 1.598813 9 1 0 -1.263540 1.146763 2.672577 10 1 0 0.045285 -0.956799 1.888362 11 6 0 0.111721 -1.243508 -0.830948 12 1 0 0.811466 -1.103339 -1.661327 13 1 0 0.448670 -2.097451 -0.234289 14 1 0 -0.862511 -1.502450 -1.269286 15 1 0 -0.257225 0.921333 -0.517837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370845 0.000000 3 O 2.903439 2.340882 0.000000 4 O 2.760275 2.836157 1.295149 0.000000 5 O 2.325701 2.805985 2.159289 1.294950 0.000000 6 C 2.529438 1.496357 2.885741 3.641529 3.440332 7 H 3.310154 2.144234 2.578301 3.601793 3.660257 8 H 2.670587 2.151233 3.320931 3.811337 3.255422 9 H 3.170846 2.146184 3.860241 4.666924 4.480046 10 H 2.117410 1.088733 2.460021 3.125986 3.485240 11 C 1.499756 2.531143 3.618137 3.168373 2.992977 12 H 2.153100 3.327146 3.895226 3.086705 2.781918 13 H 2.157660 2.679004 3.440892 3.148571 3.411130 14 H 2.147643 3.157780 4.636317 4.256997 3.971058 15 H 1.087738 2.117107 3.553145 3.289967 2.428043 6 7 8 9 10 6 C 0.000000 7 H 1.095037 0.000000 8 H 1.094170 1.772851 0.000000 9 H 1.098896 1.768950 1.778491 0.000000 10 H 2.216131 2.559648 3.109137 2.598652 0.000000 11 C 3.922641 4.620409 4.168757 4.458635 2.735189 12 H 4.633842 5.263635 4.707190 5.305783 3.634391 13 H 4.173967 4.699738 4.654890 4.680433 2.443246 14 H 4.447297 5.285044 4.666932 4.766281 3.330551 15 H 2.735919 3.617022 2.435442 3.352943 3.067358 11 12 13 14 15 11 C 0.000000 12 H 1.094907 0.000000 13 H 1.094877 1.776604 0.000000 14 H 1.099236 1.764988 1.773257 0.000000 15 H 2.218264 2.559095 3.113157 2.608787 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.050443 1.166191 0.327059 2 6 0 -1.031725 0.509624 -0.369520 3 8 0 0.049758 -1.533925 -0.735623 4 8 0 1.183020 -1.251398 -0.175885 5 8 0 1.049777 -0.763446 1.016191 6 6 0 -2.241585 -0.096201 0.269463 7 1 0 -2.415342 -1.108020 -0.111506 8 1 0 -2.130248 -0.155566 1.356334 9 1 0 -3.137484 0.499220 0.044937 10 1 0 -1.017690 0.561785 -1.456912 11 6 0 1.075242 1.911581 -0.326007 12 1 0 2.029887 1.697173 0.165422 13 1 0 1.166164 1.655073 -1.386522 14 1 0 0.911316 2.996187 -0.254751 15 1 0 -0.175972 1.297126 1.399567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7429832 2.5158628 1.6416145 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.5548436255 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.11D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508955/Gau-21245.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -382.640261968 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38587088. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.43D-15 2.08D-09 XBig12= 1.35D+02 7.04D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.43D-15 2.08D-09 XBig12= 6.26D+01 2.74D+00. 45 vectors produced by pass 2 Test12= 5.43D-15 2.08D-09 XBig12= 6.95D-01 1.22D-01. 45 vectors produced by pass 3 Test12= 5.43D-15 2.08D-09 XBig12= 2.45D-03 1.00D-02. 45 vectors produced by pass 4 Test12= 5.43D-15 2.08D-09 XBig12= 6.08D-06 3.78D-04. 24 vectors produced by pass 5 Test12= 5.43D-15 2.08D-09 XBig12= 4.85D-09 9.76D-06. 3 vectors produced by pass 6 Test12= 5.43D-15 2.08D-09 XBig12= 4.11D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 5.43D-15 2.08D-09 XBig12= 3.45D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 255 with 48 vectors. Isotropic polarizability for W= 0.000000 64.52 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: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35471 -19.21517 -19.21264 -10.21893 -10.21807 Alpha occ. eigenvalues -- -10.19307 -10.18719 -1.27599 -1.01547 -0.81755 Alpha occ. eigenvalues -- -0.74270 -0.73363 -0.65445 -0.57177 -0.52602 Alpha occ. eigenvalues -- -0.52488 -0.52027 -0.45623 -0.45530 -0.42470 Alpha occ. eigenvalues -- -0.41282 -0.38626 -0.37144 -0.36203 -0.31057 Alpha occ. eigenvalues -- -0.30192 -0.28882 -0.24255 Alpha virt. eigenvalues -- -0.12639 0.01762 0.10629 0.10925 0.11593 Alpha virt. eigenvalues -- 0.12415 0.15576 0.16474 0.17087 0.17597 Alpha virt. eigenvalues -- 0.17891 0.19975 0.23213 0.28666 0.39008 Alpha virt. eigenvalues -- 0.48157 0.48758 0.52534 0.53986 0.55251 Alpha virt. eigenvalues -- 0.58362 0.66817 0.68037 0.69794 0.71246 Alpha virt. eigenvalues -- 0.72116 0.74272 0.75326 0.82293 0.82808 Alpha virt. eigenvalues -- 0.84939 0.85462 0.87627 0.88400 0.88856 Alpha virt. eigenvalues -- 0.90489 0.91369 0.93721 0.95236 0.95853 Alpha virt. eigenvalues -- 0.99495 1.03717 1.04587 1.07288 1.14114 Alpha virt. eigenvalues -- 1.17486 1.25791 1.32903 1.34826 1.36903 Alpha virt. eigenvalues -- 1.37765 1.43875 1.45058 1.47332 1.55714 Alpha virt. eigenvalues -- 1.62746 1.64321 1.77704 1.79761 1.82966 Alpha virt. eigenvalues -- 1.84009 1.87588 1.93905 1.96060 1.99440 Alpha virt. eigenvalues -- 2.04582 2.06271 2.10704 2.11944 2.19165 Alpha virt. eigenvalues -- 2.25570 2.28726 2.29328 2.34072 2.35601 Alpha virt. eigenvalues -- 2.38143 2.39781 2.44334 2.48955 2.55869 Alpha virt. eigenvalues -- 2.64255 2.73611 2.78253 2.88176 2.91864 Alpha virt. eigenvalues -- 2.92823 3.40592 3.68911 3.82157 4.16522 Alpha virt. eigenvalues -- 4.24719 4.40347 4.54639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878250 0.620440 -0.003884 -0.028284 0.041875 -0.033756 2 C 0.620440 4.854752 0.034745 -0.016965 -0.011043 0.370205 3 O -0.003884 0.034745 8.178787 0.079618 -0.084664 -0.005720 4 O -0.028284 -0.016965 0.079618 7.731927 0.081821 0.000477 5 O 0.041875 -0.011043 -0.084664 0.081821 8.173593 0.001408 6 C -0.033756 0.370205 -0.005720 0.000477 0.001408 5.096651 7 H 0.001230 -0.029467 0.004280 -0.000075 0.000206 0.365997 8 H -0.005978 -0.036239 0.000032 -0.000034 0.001132 0.377712 9 H -0.001046 -0.028966 0.000676 -0.000025 0.000048 0.358310 10 H -0.047561 0.367457 -0.002612 -0.000401 0.000571 -0.048794 11 C 0.365172 -0.037829 -0.000374 0.003559 -0.007178 0.005500 12 H -0.029026 0.001580 -0.000092 0.001600 0.001219 -0.000136 13 H -0.036372 -0.005452 0.000448 0.000338 -0.000467 0.000131 14 H -0.028546 -0.001205 0.000008 -0.000071 0.000468 -0.000181 15 H 0.369460 -0.043295 0.000481 -0.000001 -0.002325 -0.009259 7 8 9 10 11 12 1 C 0.001230 -0.005978 -0.001046 -0.047561 0.365172 -0.029026 2 C -0.029467 -0.036239 -0.028966 0.367457 -0.037829 0.001580 3 O 0.004280 0.000032 0.000676 -0.002612 -0.000374 -0.000092 4 O -0.000075 -0.000034 -0.000025 -0.000401 0.003559 0.001600 5 O 0.000206 0.001132 0.000048 0.000571 -0.007178 0.001219 6 C 0.365997 0.377712 0.358310 -0.048794 0.005500 -0.000136 7 H 0.535107 -0.025072 -0.030520 -0.001448 -0.000125 0.000009 8 H -0.025072 0.541923 -0.028052 0.004258 0.000143 0.000002 9 H -0.030520 -0.028052 0.573496 -0.000652 -0.000191 -0.000002 10 H -0.001448 0.004258 -0.000652 0.571367 -0.009212 0.000097 11 C -0.000125 0.000143 -0.000191 -0.009212 5.112461 0.367674 12 H 0.000009 0.000002 -0.000002 0.000097 0.367674 0.535278 13 H 0.000002 0.000014 -0.000004 0.005979 0.377105 -0.027144 14 H -0.000004 -0.000005 0.000027 0.000188 0.363176 -0.029371 15 H 0.000156 0.005954 0.000173 0.005754 -0.050093 -0.001229 13 14 15 1 C -0.036372 -0.028546 0.369460 2 C -0.005452 -0.001205 -0.043295 3 O 0.000448 0.000008 0.000481 4 O 0.000338 -0.000071 -0.000001 5 O -0.000467 0.000468 -0.002325 6 C 0.000131 -0.000181 -0.009259 7 H 0.000002 -0.000004 0.000156 8 H 0.000014 -0.000005 0.005954 9 H -0.000004 0.000027 0.000173 10 H 0.005979 0.000188 0.005754 11 C 0.377105 0.363176 -0.050093 12 H -0.027144 -0.029371 -0.001229 13 H 0.545711 -0.027790 0.004234 14 H -0.027790 0.558261 -0.000565 15 H 0.004234 -0.000565 0.563742 Mulliken charges: 1 1 C -0.061974 2 C -0.038718 3 O -0.201728 4 O 0.146516 5 O -0.196665 6 C -0.478543 7 H 0.179722 8 H 0.164208 9 H 0.156728 10 H 0.155009 11 C -0.489787 12 H 0.179544 13 H 0.163266 14 H 0.165610 15 H 0.156814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094840 2 C 0.116291 3 O -0.201728 4 O 0.146516 5 O -0.196665 6 C 0.022115 11 C 0.018632 APT charges: 1 1 C 0.005374 2 C 0.014340 3 O -0.106102 4 O 0.062370 5 O -0.079993 6 C 0.026992 7 H 0.015817 8 H -0.003225 9 H -0.011553 10 H 0.029862 11 C 0.004412 12 H 0.013992 13 H -0.004798 14 H -0.005996 15 H 0.038507 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043881 2 C 0.044203 3 O -0.106102 4 O 0.062370 5 O -0.079993 6 C 0.028031 11 C 0.007610 Electronic spatial extent (au): = 806.4464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9598 Y= 2.2286 Z= -0.2809 Tot= 2.4427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8007 YY= -41.3738 ZZ= -41.7110 XY= 1.0139 XZ= -0.7191 YZ= -0.2675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1611 YY= -0.4120 ZZ= -0.7491 XY= 1.0139 XZ= -0.7191 YZ= -0.2675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9753 YYY= -10.8855 ZZZ= 0.3365 XYY= 6.0938 XXY= -4.6163 XXZ= -1.6176 XZZ= 0.8550 YZZ= -1.1904 YYZ= 2.2563 XYZ= 0.3995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.9032 YYYY= -405.6623 ZZZZ= -129.5799 XXXY= -9.0090 XXXZ= 4.6276 YYYX= -7.1606 YYYZ= 0.3385 ZZZX= 1.0334 ZZZY= 2.1043 XXYY= -143.4415 XXZZ= -99.7899 YYZZ= -94.5521 XXYZ= 2.1870 YYXZ= 2.1129 ZZXY= -2.1073 N-N= 3.175548436255D+02 E-N=-1.530438009534D+03 KE= 3.792128928433D+02 Exact polarizability: 69.022 -3.664 72.540 5.125 3.410 51.992 Approx polarizability: 117.306 -24.378 139.016 25.126 20.428 104.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -153.6708 -7.5524 -4.9327 -1.6780 0.0014 0.0018 Low frequencies --- 0.0019 75.6650 85.8995 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.6656831 36.7710036 5.3907234 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 -- -153.6707 75.6648 85.8977 Red. masses -- 5.5912 2.9352 1.4429 Frc consts -- 0.0778 0.0099 0.0063 IR Inten -- 28.4108 0.8123 0.2198 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.24 0.06 -0.04 0.01 0.03 -0.01 -0.02 0.02 2 6 0.14 -0.25 -0.03 -0.01 0.03 -0.01 -0.03 -0.01 0.04 3 8 -0.20 0.17 0.08 -0.06 -0.13 0.13 0.05 0.03 -0.07 4 8 -0.07 0.11 -0.05 0.01 -0.06 -0.07 0.02 0.06 -0.02 5 8 -0.04 0.26 -0.06 0.21 0.00 -0.08 -0.04 0.01 -0.00 6 6 0.05 -0.09 -0.05 -0.09 0.09 -0.09 -0.03 0.02 0.05 7 1 -0.22 0.03 -0.22 -0.07 0.07 -0.03 0.21 -0.14 0.38 8 1 0.12 -0.31 -0.07 -0.20 0.17 -0.07 -0.21 0.42 0.09 9 1 0.18 0.18 0.12 -0.05 0.09 -0.22 -0.10 -0.22 -0.32 10 1 0.10 -0.07 -0.02 0.07 -0.02 -0.02 -0.02 -0.05 0.03 11 6 0.05 -0.10 0.06 -0.03 0.06 0.10 0.04 -0.11 -0.00 12 1 0.04 0.22 0.21 -0.11 0.43 0.41 -0.02 0.09 0.20 13 1 0.23 -0.27 0.12 0.29 -0.23 0.20 0.21 -0.38 0.08 14 1 -0.23 -0.12 -0.16 -0.30 0.05 -0.27 -0.06 -0.10 -0.32 15 1 -0.00 -0.12 0.02 -0.08 -0.03 0.03 -0.02 0.04 0.01 4 5 6 A A A Frequencies -- 135.2098 152.5540 182.2895 Red. masses -- 1.2345 2.5430 7.9635 Frc consts -- 0.0133 0.0349 0.1559 IR Inten -- 0.2995 1.7561 3.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.07 0.04 -0.02 -0.03 0.06 -0.04 2 6 0.01 -0.03 -0.00 0.09 -0.01 -0.02 0.04 -0.05 -0.03 3 8 -0.04 0.01 0.05 -0.08 -0.05 -0.02 -0.17 0.44 0.07 4 8 0.00 0.02 -0.02 -0.08 -0.11 0.02 -0.04 -0.04 0.04 5 8 0.06 0.04 -0.02 -0.10 0.02 -0.03 0.22 -0.33 0.18 6 6 -0.04 0.01 -0.04 0.15 -0.07 0.03 0.03 -0.11 -0.10 7 1 0.15 -0.11 0.21 0.43 -0.23 0.33 0.23 -0.19 0.02 8 1 -0.22 0.33 -0.00 0.05 0.28 0.06 -0.10 0.05 -0.07 9 1 -0.06 -0.15 -0.37 0.05 -0.34 -0.24 -0.01 -0.26 -0.30 10 1 0.02 -0.02 -0.00 0.06 -0.01 -0.02 0.03 0.02 -0.03 11 6 0.00 -0.02 0.02 -0.01 0.20 0.03 -0.07 0.03 -0.14 12 1 0.07 -0.35 -0.25 -0.01 0.36 0.10 -0.06 0.22 -0.06 13 1 -0.26 0.32 -0.08 0.10 0.20 0.04 -0.01 -0.17 -0.08 14 1 0.20 -0.02 0.43 -0.19 0.17 0.01 -0.16 0.03 -0.36 15 1 -0.01 -0.04 0.01 0.04 0.02 -0.02 0.02 0.04 -0.04 7 8 9 A A A Frequencies -- 255.2705 294.8480 366.2967 Red. masses -- 2.6667 2.3817 2.8803 Frc consts -- 0.1024 0.1220 0.2277 IR Inten -- 14.8751 0.5976 1.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.03 0.10 -0.01 0.17 -0.06 0.21 0.08 2 6 0.08 -0.14 0.03 0.01 0.14 0.15 0.16 -0.16 0.12 3 8 0.07 0.02 -0.06 -0.00 -0.03 -0.00 -0.03 -0.08 0.00 4 8 0.06 -0.03 0.02 -0.01 -0.03 0.02 -0.04 0.11 -0.07 5 8 -0.04 -0.06 0.03 -0.02 0.04 -0.02 -0.04 -0.07 -0.01 6 6 -0.08 0.18 0.02 -0.02 -0.07 -0.12 0.01 -0.02 -0.04 7 1 -0.32 0.18 0.11 0.19 -0.03 -0.32 -0.12 0.03 -0.10 8 1 -0.17 0.28 0.03 -0.25 -0.22 -0.11 -0.17 -0.05 -0.02 9 1 0.10 0.39 -0.11 -0.06 -0.16 -0.23 0.15 0.16 -0.15 10 1 0.07 -0.09 0.03 0.05 0.32 0.16 0.37 -0.43 0.11 11 6 -0.13 0.10 -0.06 -0.04 -0.02 -0.12 0.01 0.01 -0.03 12 1 -0.01 0.32 -0.20 0.08 0.11 -0.29 0.01 -0.12 -0.08 13 1 -0.22 0.18 -0.09 -0.25 -0.18 -0.10 -0.11 -0.11 -0.01 14 1 -0.40 0.06 0.02 -0.10 -0.02 -0.26 0.22 0.04 -0.12 15 1 0.08 -0.10 0.03 0.28 -0.06 0.19 -0.19 0.48 0.04 10 11 12 A A A Frequencies -- 464.3770 504.8424 734.5300 Red. masses -- 7.1454 2.8446 14.7746 Frc consts -- 0.9079 0.4272 4.6966 IR Inten -- 9.1640 0.1418 4.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.16 -0.04 -0.11 -0.00 0.13 -0.03 0.06 0.01 2 6 -0.01 0.12 -0.10 0.08 0.06 -0.12 -0.02 0.02 -0.01 3 8 -0.02 -0.20 0.16 -0.01 0.00 -0.00 0.08 0.22 0.53 4 8 -0.08 0.43 -0.13 0.00 -0.03 0.00 0.42 -0.12 -0.18 5 8 -0.07 -0.24 0.12 0.01 0.02 -0.01 -0.44 -0.18 -0.36 6 6 0.10 0.01 -0.03 0.21 0.10 -0.02 -0.01 0.00 0.01 7 1 0.21 -0.04 0.06 0.16 0.05 0.14 0.02 -0.00 0.00 8 1 0.22 0.08 -0.04 0.43 0.23 -0.04 0.00 -0.01 0.00 9 1 -0.02 -0.14 0.04 0.15 0.06 0.11 -0.03 -0.02 0.00 10 1 -0.08 0.29 -0.09 0.21 0.12 -0.11 -0.11 0.15 0.00 11 6 -0.01 0.03 -0.03 -0.19 -0.14 0.03 -0.01 0.02 -0.00 12 1 0.06 0.25 -0.06 -0.11 -0.16 -0.14 -0.06 -0.09 0.04 13 1 0.02 0.12 -0.05 -0.42 -0.30 0.05 -0.00 -0.07 0.02 14 1 -0.28 -0.02 0.03 -0.09 -0.11 -0.11 0.13 0.04 -0.07 15 1 0.22 -0.36 -0.01 -0.25 -0.05 0.12 0.01 0.02 0.02 13 14 15 A A A Frequencies -- 790.8495 880.5961 967.0843 Red. masses -- 1.1770 1.7770 1.0992 Frc consts -- 0.4337 0.8119 0.6057 IR Inten -- 0.4483 1.1672 127.6190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 0.00 0.00 -0.12 0.02 -0.01 0.01 2 6 0.04 -0.07 0.00 -0.01 0.01 0.12 0.01 -0.03 -0.01 3 8 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 4 8 -0.01 0.01 0.01 -0.01 0.00 0.00 0.04 -0.01 -0.02 5 8 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.04 6 6 0.02 -0.02 -0.00 0.13 0.06 0.01 0.01 -0.01 0.01 7 1 -0.20 -0.02 0.08 0.23 0.16 -0.31 -0.03 -0.00 0.01 8 1 -0.09 0.10 0.02 -0.26 -0.14 0.03 -0.04 -0.01 0.01 9 1 0.18 0.17 -0.14 0.22 0.09 -0.28 0.06 0.04 -0.07 10 1 -0.31 0.51 0.02 -0.15 -0.14 0.11 -0.35 0.59 0.02 11 6 -0.01 0.03 -0.00 -0.11 -0.09 -0.00 0.01 -0.01 -0.01 12 1 -0.10 -0.16 0.08 -0.28 -0.11 0.32 0.02 0.04 -0.01 13 1 0.04 -0.12 0.04 0.24 0.17 -0.03 0.03 0.04 -0.01 14 1 0.25 0.07 -0.12 -0.20 -0.12 0.29 -0.08 -0.03 0.07 15 1 0.30 -0.49 0.09 0.20 0.07 -0.11 -0.37 0.59 -0.10 16 17 18 A A A Frequencies -- 1001.3008 1049.9891 1061.6475 Red. masses -- 1.2645 1.4496 1.6360 Frc consts -- 0.7470 0.9416 1.0864 IR Inten -- 13.8787 7.9756 6.4256 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.04 -0.06 0.01 -0.03 0.11 -0.04 2 6 0.05 0.01 0.01 0.02 -0.06 0.01 0.09 -0.09 -0.03 3 8 0.00 -0.00 -0.00 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 4 8 0.00 -0.00 -0.00 0.04 -0.00 -0.02 0.01 0.01 0.02 5 8 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.00 -0.00 -0.02 6 6 -0.08 -0.03 -0.05 -0.04 0.10 0.00 -0.07 0.08 0.03 7 1 -0.16 -0.13 0.27 0.42 0.07 -0.14 0.39 0.06 -0.14 8 1 0.30 0.16 -0.07 0.12 -0.19 -0.03 -0.00 -0.26 0.01 9 1 -0.15 -0.05 0.25 -0.31 -0.28 0.13 -0.33 -0.29 0.11 10 1 0.34 0.24 0.02 0.01 0.03 0.01 -0.14 0.21 -0.02 11 6 -0.06 -0.06 -0.04 -0.07 0.09 -0.02 0.03 -0.09 0.05 12 1 -0.21 -0.05 0.26 -0.26 -0.35 0.17 0.21 0.27 -0.15 13 1 0.27 0.19 -0.07 0.14 -0.18 0.06 -0.22 0.08 -0.01 14 1 -0.12 -0.08 0.25 0.44 0.16 -0.13 -0.38 -0.14 0.08 15 1 0.37 0.19 0.03 -0.04 0.02 -0.01 0.13 -0.22 0.01 19 20 21 A A A Frequencies -- 1100.4320 1129.4587 1137.8902 Red. masses -- 3.0283 12.9106 6.5272 Frc consts -- 2.1606 9.7037 4.9794 IR Inten -- 1.5725 67.8102 117.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.06 -0.12 0.07 -0.06 -0.03 0.02 0.11 0.01 2 6 0.15 0.12 -0.12 0.04 0.05 -0.02 -0.09 0.05 -0.04 3 8 0.02 0.00 0.01 -0.27 -0.06 -0.14 -0.33 -0.09 -0.12 4 8 -0.02 -0.01 -0.04 0.20 0.26 0.59 0.39 -0.01 -0.09 5 8 -0.00 0.01 0.03 0.07 -0.18 -0.44 -0.05 0.06 0.22 6 6 -0.10 -0.10 0.12 -0.02 -0.04 0.02 0.03 -0.04 -0.01 7 1 -0.25 -0.03 -0.00 -0.07 -0.03 0.03 -0.13 -0.01 -0.00 8 1 -0.48 -0.14 0.16 -0.10 0.01 0.04 -0.03 0.12 0.00 9 1 0.01 0.01 -0.08 0.04 0.05 0.00 0.16 0.13 -0.09 10 1 0.11 -0.02 -0.13 0.04 0.12 -0.02 0.02 -0.47 -0.06 11 6 -0.15 -0.03 0.12 -0.07 0.02 0.01 0.01 -0.04 0.02 12 1 -0.13 -0.22 0.01 -0.12 -0.13 0.06 0.05 0.09 -0.01 13 1 -0.37 -0.37 0.19 0.05 -0.12 0.05 -0.13 0.03 0.00 14 1 0.06 0.01 -0.11 0.20 0.05 -0.02 -0.17 -0.06 0.06 15 1 0.01 0.13 -0.16 -0.14 0.20 -0.08 0.42 -0.26 0.09 22 23 24 A A A Frequencies -- 1187.7309 1314.1575 1342.0412 Red. masses -- 1.9664 1.4032 1.2858 Frc consts -- 1.6344 1.4278 1.3644 IR Inten -- 0.0449 4.3189 4.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.13 0.03 0.02 0.12 -0.07 -0.05 -0.04 2 6 -0.08 -0.05 0.13 -0.04 -0.03 -0.12 -0.07 -0.04 -0.02 3 8 0.01 0.00 0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 4 8 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 -0.00 5 8 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 6 6 0.01 0.01 -0.13 0.01 0.01 0.01 0.02 0.01 0.06 7 1 -0.00 -0.10 0.17 -0.01 0.03 -0.06 0.07 0.09 -0.17 8 1 0.48 0.24 -0.17 -0.01 -0.04 -0.00 -0.05 -0.04 0.05 9 1 -0.03 0.06 0.17 -0.02 -0.05 -0.06 0.08 0.01 -0.17 10 1 -0.27 -0.08 0.13 -0.52 -0.31 -0.15 0.60 0.33 0.00 11 6 -0.02 0.01 0.13 -0.02 -0.00 0.01 0.02 0.02 0.06 12 1 0.11 -0.05 -0.16 -0.01 0.02 0.02 0.13 0.00 -0.17 13 1 -0.41 -0.28 0.16 0.03 -0.01 0.02 -0.06 -0.02 0.05 14 1 -0.01 0.03 -0.18 0.06 0.01 0.03 0.04 0.04 -0.19 15 1 0.19 0.20 -0.13 0.60 0.41 0.14 0.47 0.33 -0.03 25 26 27 A A A Frequencies -- 1435.5675 1437.1243 1502.3048 Red. masses -- 1.2464 1.2454 1.0664 Frc consts -- 1.5134 1.5154 1.4181 IR Inten -- 5.9470 4.1616 0.6849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.00 2 6 0.01 0.01 0.01 0.01 0.01 -0.02 0.03 0.01 -0.01 3 8 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 5 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.03 -0.01 -0.00 -0.12 -0.05 0.05 0.00 -0.03 -0.04 7 1 0.10 -0.03 -0.01 0.53 -0.04 -0.24 0.33 -0.06 -0.07 8 1 0.08 0.03 -0.01 0.45 0.15 -0.00 -0.41 0.29 0.04 9 1 0.05 0.10 -0.00 0.32 0.46 -0.25 0.03 0.24 0.56 10 1 -0.06 -0.03 0.01 -0.02 -0.02 -0.03 -0.07 -0.01 -0.01 11 6 -0.10 -0.08 0.05 0.01 0.01 -0.02 0.02 0.00 0.02 12 1 0.20 0.46 -0.27 -0.05 -0.06 0.08 -0.03 -0.22 0.01 13 1 0.34 0.36 -0.03 -0.06 -0.07 -0.00 -0.01 0.25 -0.05 14 1 0.56 0.06 -0.21 -0.09 -0.02 0.09 -0.14 0.00 -0.32 15 1 -0.05 -0.03 -0.02 -0.03 -0.03 0.02 0.06 0.07 0.00 28 29 30 A A A Frequencies -- 1507.2533 1513.7730 1522.0418 Red. masses -- 1.0460 1.0641 1.0541 Frc consts -- 1.4000 1.4367 1.4388 IR Inten -- 5.6561 24.9118 15.1739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.03 -0.01 -0.00 0.01 0.02 0.01 2 6 -0.01 -0.02 -0.00 0.02 0.02 0.00 0.02 0.01 0.01 3 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.02 -0.02 -0.01 -0.01 0.03 -0.03 -0.00 -0.02 0.03 7 1 0.09 0.06 -0.23 0.17 -0.20 0.47 -0.21 0.15 -0.32 8 1 -0.20 0.33 0.04 -0.09 -0.45 -0.04 0.21 0.28 0.01 9 1 -0.04 0.02 0.29 0.13 0.23 -0.01 -0.11 -0.22 -0.13 10 1 0.05 0.04 0.00 -0.03 -0.04 -0.00 -0.09 -0.04 0.01 11 6 -0.03 0.02 -0.03 -0.02 0.03 0.02 -0.02 0.02 0.03 12 1 0.13 0.21 -0.20 0.13 -0.20 -0.37 0.09 -0.39 -0.37 13 1 0.18 -0.50 0.13 0.37 -0.19 0.09 0.43 0.06 0.05 14 1 0.10 -0.00 0.53 -0.19 -0.01 0.08 -0.31 -0.03 -0.18 15 1 0.02 -0.01 -0.00 0.06 0.02 0.00 -0.06 -0.05 0.01 31 32 33 A A A Frequencies -- 1637.7473 3036.7592 3039.1423 Red. masses -- 3.7458 1.0439 1.0432 Frc consts -- 5.9196 5.6719 5.6768 IR Inten -- 83.2376 18.5800 19.4114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.20 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.29 0.16 0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 3 8 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.03 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.01 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.06 -0.03 0.01 -0.00 -0.00 0.00 -0.06 0.01 0.01 7 1 -0.18 0.02 -0.05 0.00 0.02 0.01 0.05 0.36 0.14 8 1 0.23 0.10 -0.02 -0.00 0.00 -0.02 -0.05 0.02 -0.39 9 1 -0.10 -0.13 -0.08 0.03 -0.02 0.01 0.67 -0.46 0.17 10 1 -0.45 -0.21 0.09 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 11 6 0.05 0.03 -0.01 -0.02 -0.05 0.01 0.00 0.00 -0.00 12 1 0.06 0.19 0.03 0.32 -0.09 0.17 -0.01 0.00 -0.01 13 1 -0.19 -0.15 0.02 0.03 -0.11 -0.39 -0.00 0.00 0.02 14 1 0.16 0.04 0.08 -0.13 0.82 0.06 0.01 -0.04 -0.00 15 1 0.38 0.28 -0.09 -0.00 -0.00 -0.01 -0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3099.9237 3103.2702 3131.9676 Red. masses -- 1.0905 1.0917 1.1029 Frc consts -- 6.1743 6.1943 6.3739 IR Inten -- 7.8421 8.4049 12.1942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.03 -0.08 0.02 -0.00 -0.00 -0.01 7 1 -0.00 -0.01 -0.01 0.12 0.66 0.27 0.01 0.04 0.01 8 1 0.00 0.00 0.00 -0.04 0.01 -0.44 0.00 -0.00 0.05 9 1 0.00 -0.00 0.00 -0.43 0.28 -0.11 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.02 11 6 -0.06 0.06 0.02 -0.00 0.00 0.00 -0.04 -0.01 -0.08 12 1 0.55 -0.12 0.30 0.00 -0.00 0.00 0.58 -0.14 0.30 13 1 0.03 -0.12 -0.54 0.00 -0.00 -0.01 -0.06 0.18 0.70 14 1 0.07 -0.52 -0.03 0.00 -0.01 -0.00 -0.02 0.05 -0.01 15 1 -0.00 0.00 0.03 -0.00 -0.00 0.01 0.01 -0.02 -0.12 37 38 39 A A A Frequencies -- 3135.8463 3172.5626 3187.2533 Red. masses -- 1.1021 1.0893 1.0879 Frc consts -- 6.3851 6.4596 6.5116 IR Inten -- 8.6285 9.7285 18.0973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 -0.08 2 6 -0.00 -0.00 0.01 -0.00 0.00 -0.08 0.00 0.00 -0.03 3 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.02 -0.03 -0.08 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 7 1 0.08 0.52 0.19 0.01 0.07 0.03 0.00 0.02 0.01 8 1 0.09 -0.05 0.79 0.01 -0.01 0.14 0.00 -0.01 0.07 9 1 0.08 -0.07 0.01 0.04 -0.02 0.01 0.01 -0.01 0.00 10 1 -0.00 0.01 -0.18 -0.01 -0.04 0.91 -0.00 -0.01 0.37 11 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 12 1 -0.03 0.01 -0.02 -0.02 0.00 -0.01 0.05 -0.01 0.03 13 1 0.00 -0.01 -0.05 0.00 -0.01 -0.02 -0.01 0.02 0.10 14 1 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.03 -0.00 15 1 0.00 0.00 0.01 0.04 -0.04 -0.37 -0.10 0.10 0.90 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 Molecular mass: 104.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 657.948337 717.344843 1099.369674 X 0.739218 0.672919 -0.027141 Y -0.673420 0.739039 -0.018083 Z 0.007890 0.031645 0.999468 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13164 0.12074 0.07879 Rotational constants (GHZ): 2.74298 2.51586 1.64161 1 imaginary frequencies ignored. Zero-point vibrational energy 309100.1 (Joules/Mol) 73.87669 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.86 123.59 194.54 219.49 262.27 (Kelvin) 367.28 424.22 527.02 668.13 726.36 1056.82 1137.86 1266.98 1391.42 1440.65 1510.70 1527.47 1583.28 1625.04 1637.17 1708.88 1890.78 1930.90 2065.46 2067.70 2161.48 2168.60 2177.98 2189.88 2356.35 4369.22 4372.65 4460.10 4464.91 4506.20 4511.78 4564.61 4585.75 Zero-point correction= 0.117730 (Hartree/Particle) Thermal correction to Energy= 0.126243 Thermal correction to Enthalpy= 0.127187 Thermal correction to Gibbs Free Energy= 0.084374 Sum of electronic and zero-point Energies= -382.522532 Sum of electronic and thermal Energies= -382.514019 Sum of electronic and thermal Enthalpies= -382.513075 Sum of electronic and thermal Free Energies= -382.555888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.219 28.292 90.108 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.742 Vibrational 77.441 22.331 22.530 Vibration 1 0.599 1.965 4.000 Vibration 2 0.601 1.959 3.751 Vibration 3 0.613 1.918 2.871 Vibration 4 0.619 1.900 2.640 Vibration 5 0.630 1.864 2.305 Vibration 6 0.666 1.754 1.694 Vibration 7 0.689 1.683 1.446 Vibration 8 0.739 1.542 1.095 Vibration 9 0.822 1.329 0.753 Vibration 10 0.860 1.239 0.646 Q Log10(Q) Ln(Q) Total Bot 0.155138D-38 -38.809283 -89.361676 Total V=0 0.220145D+16 15.342709 35.327892 Vib (Bot) 0.144225D-51 -51.840961 -119.368223 Vib (Bot) 1 0.272356D+01 0.435138 1.001941 Vib (Bot) 2 0.239527D+01 0.379355 0.873497 Vib (Bot) 3 0.150576D+01 0.177757 0.409300 Vib (Bot) 4 0.132817D+01 0.123255 0.283805 Vib (Bot) 5 0.110095D+01 0.041766 0.096170 Vib (Bot) 6 0.762641D+00 -0.117680 -0.270967 Vib (Bot) 7 0.646856D+00 -0.189192 -0.435631 Vib (Bot) 8 0.498278D+00 -0.302529 -0.696598 Vib (Bot) 9 0.364942D+00 -0.437776 -1.008017 Vib (Bot) 10 0.324151D+00 -0.489253 -1.126546 Vib (V=0) 0.204659D+03 2.311031 5.321345 Vib (V=0) 1 0.326908D+01 0.514426 1.184509 Vib (V=0) 2 0.294690D+01 0.469366 1.080755 Vib (V=0) 3 0.208661D+01 0.319441 0.735539 Vib (V=0) 4 0.191917D+01 0.283114 0.651893 Vib (V=0) 5 0.170917D+01 0.232784 0.536006 Vib (V=0) 6 0.141193D+01 0.149814 0.344960 Vib (V=0) 7 0.131757D+01 0.119774 0.275790 Vib (V=0) 8 0.120589D+01 0.081308 0.187218 Vib (V=0) 9 0.111902D+01 0.048837 0.112451 Vib (V=0) 10 0.109588D+01 0.039763 0.091558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.257856D+06 5.411377 12.460157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043755 0.000087406 0.000065774 2 6 -0.000044320 -0.000078122 -0.000040425 3 8 0.000010115 0.000008638 -0.000008124 4 8 -0.000001423 0.000000133 0.000009015 5 8 0.000000106 -0.000004948 -0.000002661 6 6 0.000016230 0.000057519 0.000037859 7 1 0.000001458 -0.000001763 -0.000003014 8 1 0.000003338 -0.000003199 -0.000003291 9 1 0.000000901 -0.000000391 -0.000002689 10 1 -0.000001371 0.000004265 0.000005896 11 6 0.000029501 -0.000081132 -0.000059105 12 1 -0.000002231 0.000006139 -0.000001546 13 1 0.000009535 0.000005559 0.000001148 14 1 -0.000000057 -0.000001688 0.000008742 15 1 0.000021973 0.000001584 -0.000007579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087406 RMS 0.000030108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089207 RMS 0.000013335 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 --- -0.00467 0.00041 0.00072 0.00420 0.00501 Eigenvalues --- 0.00977 0.01270 0.01835 0.02485 0.02940 Eigenvalues --- 0.04429 0.04464 0.04572 0.04702 0.05031 Eigenvalues --- 0.09108 0.10406 0.10520 0.12289 0.12652 Eigenvalues --- 0.12785 0.14355 0.15004 0.16152 0.16451 Eigenvalues --- 0.22738 0.30875 0.31965 0.32264 0.33042 Eigenvalues --- 0.33312 0.33446 0.34051 0.34123 0.34268 Eigenvalues --- 0.34895 0.35000 0.42258 0.50147 Eigenvectors required to have negative eigenvalues: R2 R5 R11 R9 D9 1 0.53470 0.52504 0.29782 0.29159 0.19656 D21 D14 D12 D13 D22 1 0.12499 0.12329 0.11717 0.11675 0.11224 Angle between quadratic step and forces= 80.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386113 RMS(Int)= 0.00001639 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59052 -0.00001 0.00000 -0.00013 -0.00013 2.59040 R2 4.39494 0.00000 0.00000 0.00044 0.00044 4.39538 R3 2.83413 0.00009 0.00000 0.00039 0.00039 2.83452 R4 2.05553 0.00000 0.00000 -0.00000 -0.00000 2.05552 R5 4.42363 0.00000 0.00000 0.00244 0.00244 4.42607 R6 2.82771 0.00005 0.00000 0.00021 0.00021 2.82792 R7 2.05741 -0.00000 0.00000 0.00001 0.00001 2.05741 R8 2.44748 -0.00001 0.00000 -0.00013 -0.00013 2.44734 R9 4.64877 0.00001 0.00000 0.00135 0.00135 4.65012 R10 2.44710 -0.00000 0.00000 -0.00010 -0.00010 2.44700 R11 4.58834 -0.00000 0.00000 0.00121 0.00121 4.58955 R12 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 R13 2.06768 -0.00000 0.00000 -0.00000 -0.00000 2.06768 R14 2.07661 -0.00000 0.00000 -0.00001 -0.00001 2.07660 R15 2.06907 0.00000 0.00000 -0.00013 -0.00013 2.06894 R16 2.06902 -0.00000 0.00000 0.00002 0.00002 2.06904 R17 2.07725 -0.00000 0.00000 0.00004 0.00004 2.07730 A1 1.66274 0.00000 0.00000 0.00071 0.00071 1.66345 A2 2.15802 -0.00000 0.00000 0.00001 0.00001 2.15804 A3 2.06697 0.00001 0.00000 0.00006 0.00006 2.06703 A4 1.75821 -0.00001 0.00000 -0.00157 -0.00157 1.75664 A5 2.04445 -0.00000 0.00000 0.00001 0.00001 2.04447 A6 1.73846 -0.00000 0.00000 -0.00034 -0.00034 1.73811 A7 2.15999 -0.00000 0.00000 -0.00002 -0.00002 2.15997 A8 2.06614 0.00001 0.00000 0.00023 0.00023 2.06637 A9 1.65779 -0.00001 0.00000 -0.00036 -0.00036 1.65743 A10 2.04465 -0.00000 0.00000 -0.00002 -0.00002 2.04463 A11 1.71755 0.00000 0.00000 -0.00027 -0.00027 1.71728 A12 1.89712 0.00000 0.00000 -0.00081 -0.00081 1.89631 A13 1.97144 -0.00000 0.00000 0.00016 0.00016 1.97160 A14 1.65946 0.00000 0.00000 0.00030 0.00030 1.65975 A15 2.11423 0.00000 0.00000 0.00012 0.00011 2.11435 A16 1.93246 -0.00000 0.00000 -0.00011 -0.00011 1.93235 A17 1.94322 -0.00001 0.00000 -0.00007 -0.00007 1.94315 A18 1.93110 0.00000 0.00000 0.00010 0.00010 1.93120 A19 1.88767 0.00000 0.00000 0.00001 0.00001 1.88768 A20 1.87571 0.00000 0.00000 0.00004 0.00004 1.87575 A21 1.89158 0.00000 0.00000 0.00003 0.00003 1.89161 A22 1.94084 -0.00001 0.00000 -0.00003 -0.00003 1.94081 A23 1.94730 -0.00000 0.00000 -0.00020 -0.00020 1.94710 A24 1.92862 -0.00000 0.00000 0.00003 0.00003 1.92864 A25 1.89280 0.00000 0.00000 0.00015 0.00015 1.89295 A26 1.86936 0.00000 0.00000 0.00029 0.00029 1.86965 A27 1.88214 0.00000 0.00000 -0.00022 -0.00022 1.88192 D1 -0.37979 0.00000 0.00000 0.00113 0.00113 -0.37865 D2 1.41192 -0.00001 0.00000 0.00043 0.00043 1.41235 D3 -1.90329 0.00000 0.00000 0.00178 0.00178 -1.90151 D4 1.48119 -0.00001 0.00000 -0.00029 -0.00029 1.48090 D5 -3.01028 -0.00003 0.00000 -0.00100 -0.00100 -3.01128 D6 -0.04231 -0.00001 0.00000 0.00035 0.00035 -0.04195 D7 -1.84305 0.00000 0.00000 0.00027 0.00027 -1.84278 D8 -0.05134 -0.00001 0.00000 -0.00043 -0.00043 -0.05178 D9 2.91663 0.00000 0.00000 0.00092 0.00092 2.91755 D10 0.94283 -0.00000 0.00000 -0.00109 -0.00109 0.94174 D11 -1.25138 -0.00000 0.00000 -0.00092 -0.00092 -1.25230 D12 -2.37313 0.00000 0.00000 -0.01046 -0.01046 -2.38360 D13 -0.25739 -0.00000 0.00000 -0.01043 -0.01043 -0.26782 D14 1.83645 0.00000 0.00000 -0.01082 -0.01082 1.82563 D15 -0.56154 -0.00000 0.00000 -0.01072 -0.01072 -0.57226 D16 1.55420 -0.00000 0.00000 -0.01068 -0.01068 1.54352 D17 -2.63514 -0.00000 0.00000 -0.01108 -0.01108 -2.64622 D18 0.94893 -0.00001 0.00000 -0.01103 -0.01103 0.93790 D19 3.06468 -0.00001 0.00000 -0.01100 -0.01100 3.05369 D20 -1.12467 -0.00001 0.00000 -0.01139 -0.01139 -1.13606 D21 -0.03337 -0.00001 0.00000 -0.00144 -0.00144 -0.03480 D22 -2.22350 0.00000 0.00000 -0.00124 -0.00124 -2.22474 D23 -2.33185 0.00001 0.00000 0.00198 0.00198 -2.32987 D24 -0.23114 0.00001 0.00000 0.00187 0.00187 -0.22927 D25 1.87358 0.00001 0.00000 0.00193 0.00193 1.87551 D26 -0.49826 -0.00000 0.00000 0.00129 0.00129 -0.49697 D27 1.60244 -0.00000 0.00000 0.00119 0.00119 1.60363 D28 -2.57601 -0.00000 0.00000 0.00124 0.00124 -2.57477 D29 0.98139 -0.00001 0.00000 0.00062 0.00062 0.98201 D30 3.08209 -0.00001 0.00000 0.00051 0.00051 3.08261 D31 -1.09637 -0.00001 0.00000 0.00057 0.00057 -1.09579 D32 0.88413 0.00000 0.00000 0.00059 0.00059 0.88472 D33 1.31490 0.00000 0.00000 0.00059 0.00059 1.31549 D34 -1.12492 0.00000 0.00000 -0.00008 -0.00008 -1.12500 D35 -1.05312 0.00000 0.00000 0.00047 0.00047 -1.05265 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.018380 0.001800 NO RMS Displacement 0.003861 0.001200 NO Predicted change in Energy=-3.414984D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3259 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3422 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4965 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.0887 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2951 -DE/DX = 0.0 ! ! R9 R(3,10) 2.4607 -DE/DX = 0.0 ! ! R10 R(4,5) 1.2949 -DE/DX = 0.0 ! ! R11 R(5,15) 2.4287 -DE/DX = 0.0 ! ! R12 R(6,7) 1.095 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0989 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0948 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0949 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,5) 95.3089 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6463 -DE/DX = 0.0 ! ! A3 A(2,1,15) 118.4323 -DE/DX = 0.0 ! ! A4 A(5,1,11) 100.6479 -DE/DX = 0.0 ! ! A5 A(11,1,15) 117.1394 -DE/DX = 0.0 ! ! A6 A(1,2,3) 99.5866 -DE/DX = 0.0 ! ! A7 A(1,2,6) 123.7574 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.3945 -DE/DX = 0.0 ! ! A9 A(3,2,6) 94.9638 -DE/DX = 0.0 ! ! A10 A(6,2,10) 117.1489 -DE/DX = 0.0 ! ! A11 A(2,3,4) 98.393 -DE/DX = 0.0 ! ! A12 A(4,3,10) 108.6503 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.9642 -DE/DX = 0.0 ! ! A14 A(1,5,4) 95.0969 -DE/DX = 0.0 ! ! A15 A(4,5,15) 121.1431 -DE/DX = 0.0 ! ! A16 A(2,6,7) 110.7155 -DE/DX = 0.0 ! ! A17 A(2,6,8) 111.3341 -DE/DX = 0.0 ! ! A18 A(2,6,9) 110.6497 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.1562 -DE/DX = 0.0 ! ! A20 A(7,6,9) 107.4725 -DE/DX = 0.0 ! ! A21 A(8,6,9) 108.3811 -DE/DX = 0.0 ! ! A22 A(1,11,12) 111.2005 -DE/DX = 0.0 ! ! A23 A(1,11,13) 111.5605 -DE/DX = 0.0 ! ! A24 A(1,11,14) 110.5032 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.4579 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.1228 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.8259 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -21.6952 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 80.9217 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -108.9483 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 84.8493 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) -172.5338 -DE/DX = 0.0 ! ! D6 D(11,1,2,10) -2.4038 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -105.5834 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) -2.9665 -DE/DX = 0.0 ! ! D9 D(15,1,2,10) 167.1635 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 53.9579 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) -71.7513 -DE/DX = 0.0 ! ! D12 D(2,1,11,12) -136.5701 -DE/DX = 0.0 ! ! D13 D(2,1,11,13) -15.3448 -DE/DX = 0.0 ! ! D14 D(2,1,11,14) 104.6007 -DE/DX = 0.0 ! ! D15 D(5,1,11,12) -32.7883 -DE/DX = 0.0 ! ! D16 D(5,1,11,13) 88.437 -DE/DX = 0.0 ! ! D17 D(5,1,11,14) -151.6175 -DE/DX = 0.0 ! ! D18 D(15,1,11,12) 53.7379 -DE/DX = 0.0 ! ! D19 D(15,1,11,13) 174.9633 -DE/DX = 0.0 ! ! D20 D(15,1,11,14) -65.0912 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) -1.9941 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) -127.4684 -DE/DX = 0.0 ! ! D23 D(1,2,6,7) -133.4915 -DE/DX = 0.0 ! ! D24 D(1,2,6,8) -13.1362 -DE/DX = 0.0 ! ! D25 D(1,2,6,9) 107.459 -DE/DX = 0.0 ! ! D26 D(3,2,6,7) -28.474 -DE/DX = 0.0 ! ! D27 D(3,2,6,8) 91.8813 -DE/DX = 0.0 ! ! D28 D(3,2,6,9) -147.5235 -DE/DX = 0.0 ! ! D29 D(10,2,6,7) 56.265 -DE/DX = 0.0 ! ! D30 D(10,2,6,8) 176.6204 -DE/DX = 0.0 ! ! D31 D(10,2,6,9) -62.7844 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) 50.6906 -DE/DX = 0.0 ! ! D33 D(10,3,4,5) 75.3719 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) -64.4579 -DE/DX = 0.0 ! ! D35 D(3,4,5,15) -60.3125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.961026D+00 0.244268D+01 0.814792D+01 x -0.919899D+00 -0.233815D+01 -0.779923D+01 y -0.261952D+00 -0.665814D+00 -0.222092D+01 z -0.934758D-01 -0.237592D+00 -0.792521D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.645181D+02 0.956060D+01 0.106376D+02 aniso 0.227218D+02 0.336702D+01 0.374632D+01 xx 0.746438D+02 0.110611D+02 0.123071D+02 yx 0.218038D+01 0.323099D+00 0.359496D+00 yy 0.506029D+02 0.749858D+01 0.834330D+01 zx -0.105177D+00 -0.155856D-01 -0.173414D-01 zy 0.347384D+01 0.514770D+00 0.572759D+00 zz 0.683076D+02 0.101221D+02 0.112624D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00000000 6 2.47966184 0.70611106 -0.25197153 8 3.12100426 -0.35327240 -4.49871799 8 0.90640404 -1.28014481 -4.97473951 8 -0.91599584 0.20416393 -4.29357089 6 3.32850243 3.38830619 -0.53695326 1 4.70810483 3.56076529 -2.06961185 1 1.73768818 4.64018798 -0.95815621 1 4.24370651 4.05544718 1.20363464 1 3.93707196 -0.71133292 0.06383081 6 -0.82705364 -2.64552180 0.59116758 1 -2.42543522 -3.21234358 -0.59414018 1 0.70908875 -4.00312609 0.31186525 1 -1.45096786 -2.78826370 2.56736151 1 -1.43262641 1.47152916 0.08589426 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.961026D+00 0.244268D+01 0.814792D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.961026D+00 0.244268D+01 0.814792D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.645181D+02 0.956060D+01 0.106376D+02 aniso 0.227218D+02 0.336702D+01 0.374632D+01 xx 0.649298D+02 0.962161D+01 0.107055D+02 yx 0.768285D+01 0.113848D+01 0.126673D+01 yy 0.545244D+02 0.807968D+01 0.898986D+01 zx -0.140440D+01 -0.208110D+00 -0.231554D+00 zy 0.389438D+01 0.577088D+00 0.642097D+00 zz 0.741001D+02 0.109805D+02 0.122175D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C4H8O3\BESSELMAN\23-Jul-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H8O3 trans-2butene molozonide TS\\0,1\C,0.,0.,0.\C,0.,0.,1.37084 532\O,2.3080576188,0.,1.7614850869\O,2.7084740221,-0.0427407697,0.5305 298373\O,2.15085592,0.8585493883,-0.2135361159\C,-0.2725953552,1.21382 10237,2.2023588309\H,0.4664427517,1.3076407282,3.0049341253\H,-0.23811 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WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 10 minutes 58.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 55.3 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 15:56:37 2020.