Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/508978/Gau-2382.inp" -scrdir="/scratch/webmo-13362/508978/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2383. 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). 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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. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=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//1,2,3,16; 1/18=20,19=15,26=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; 1/18=20,19=15,26=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 ozonide of trans 2-butene C2 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 4 B5 5 A4 1 D3 0 H 6 B6 4 A5 5 D4 0 H 6 B7 4 A6 5 D5 0 H 6 B8 4 A7 5 D6 0 H 4 B9 5 A8 1 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 1.42294 B2 1.45898 B3 1.42294 B4 1.42415 B5 1.51304 B6 1.09448 B7 1.09317 B8 1.09394 B9 1.09966 B10 1.51304 B11 1.09317 B12 1.09394 B13 1.09448 B14 1.09966 A1 100.39232 A2 100.39232 A3 104.90064 A4 111.99271 A5 110.36194 A6 109.92861 A7 109.37424 A8 108.78212 A9 108.88792 A10 109.92861 A11 109.37424 A12 110.36194 A13 109.59435 D1 47.82389 D2 -38.98544 D3 133.29152 D4 -178.60538 D5 -57.77151 D6 61.96456 D7 -101.85723 D8 -159.0261 D9 57.77795 D10 177.51402 D11 -63.05592 D12 77.65404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4229 estimate D2E/DX2 ! ! R2 R(1,5) 1.4242 estimate D2E/DX2 ! ! R3 R(1,11) 1.513 estimate D2E/DX2 ! ! R4 R(1,15) 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.459 estimate D2E/DX2 ! ! R6 R(3,4) 1.4229 estimate D2E/DX2 ! ! R7 R(4,5) 1.4242 estimate D2E/DX2 ! ! R8 R(4,6) 1.513 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(6,7) 1.0945 estimate D2E/DX2 ! ! R11 R(6,8) 1.0932 estimate D2E/DX2 ! ! R12 R(6,9) 1.0939 estimate D2E/DX2 ! ! R13 R(11,12) 1.0932 estimate D2E/DX2 ! ! R14 R(11,13) 1.0939 estimate D2E/DX2 ! ! R15 R(11,14) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.9006 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.8879 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.5943 estimate D2E/DX2 ! ! A4 A(5,1,11) 111.9927 estimate D2E/DX2 ! ! A5 A(5,1,15) 108.7821 estimate D2E/DX2 ! ! A6 A(11,1,15) 112.4003 estimate D2E/DX2 ! ! A7 A(1,2,3) 100.3923 estimate D2E/DX2 ! ! A8 A(2,3,4) 100.3923 estimate D2E/DX2 ! ! A9 A(3,4,5) 104.9006 estimate D2E/DX2 ! ! A10 A(3,4,6) 108.8879 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.5943 estimate D2E/DX2 ! ! A12 A(5,4,6) 111.9927 estimate D2E/DX2 ! ! A13 A(5,4,10) 108.7821 estimate D2E/DX2 ! ! A14 A(6,4,10) 112.4003 estimate D2E/DX2 ! ! A15 A(1,5,4) 106.0429 estimate D2E/DX2 ! ! A16 A(4,6,7) 110.3619 estimate D2E/DX2 ! ! A17 A(4,6,8) 109.9286 estimate D2E/DX2 ! ! A18 A(4,6,9) 109.3742 estimate D2E/DX2 ! ! A19 A(7,6,8) 109.4601 estimate D2E/DX2 ! ! A20 A(7,6,9) 108.6111 estimate D2E/DX2 ! ! A21 A(8,6,9) 109.0762 estimate D2E/DX2 ! ! A22 A(1,11,12) 109.9286 estimate D2E/DX2 ! ! A23 A(1,11,13) 109.3742 estimate D2E/DX2 ! ! A24 A(1,11,14) 110.3619 estimate D2E/DX2 ! ! A25 A(12,11,13) 109.0762 estimate D2E/DX2 ! ! A26 A(12,11,14) 109.4601 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.6111 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -38.9854 estimate D2E/DX2 ! ! D2 D(11,1,2,3) -159.0261 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 77.654 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 15.339 estimate D2E/DX2 ! ! D5 D(11,1,5,4) 133.2915 estimate D2E/DX2 ! ! D6 D(15,1,5,4) -101.8572 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 57.778 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 177.514 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -63.0559 estimate D2E/DX2 ! ! D10 D(5,1,11,12) -57.7715 estimate D2E/DX2 ! ! D11 D(5,1,11,13) 61.9646 estimate D2E/DX2 ! ! D12 D(5,1,11,14) -178.6054 estimate D2E/DX2 ! ! D13 D(15,1,11,12) 179.4054 estimate D2E/DX2 ! ! D14 D(15,1,11,13) -60.8585 estimate D2E/DX2 ! ! D15 D(15,1,11,14) 58.5715 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 47.8239 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -38.9854 estimate D2E/DX2 ! ! D18 D(2,3,4,6) -159.0261 estimate D2E/DX2 ! ! D19 D(2,3,4,10) 77.654 estimate D2E/DX2 ! ! D20 D(3,4,5,1) 15.339 estimate D2E/DX2 ! ! D21 D(6,4,5,1) 133.2915 estimate D2E/DX2 ! ! D22 D(10,4,5,1) -101.8572 estimate D2E/DX2 ! ! D23 D(3,4,6,7) -63.0559 estimate D2E/DX2 ! ! D24 D(3,4,6,8) 57.778 estimate D2E/DX2 ! ! D25 D(3,4,6,9) 177.514 estimate D2E/DX2 ! ! D26 D(5,4,6,7) -178.6054 estimate D2E/DX2 ! ! D27 D(5,4,6,8) -57.7715 estimate D2E/DX2 ! ! D28 D(5,4,6,9) 61.9646 estimate D2E/DX2 ! ! D29 D(10,4,6,7) 58.5715 estimate D2E/DX2 ! ! D30 D(10,4,6,8) 179.4054 estimate D2E/DX2 ! ! D31 D(10,4,6,9) -60.8585 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= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.422940 3 8 0 1.435042 0.000000 1.686120 4 6 0 1.857022 1.037220 0.808131 5 8 0 1.069776 0.865838 -0.366212 6 6 0 3.334793 0.871508 0.528808 7 1 0 3.911804 0.983864 1.452015 8 1 0 3.524321 -0.115469 0.098715 9 1 0 3.658294 1.638785 -0.180653 10 1 0 1.621637 2.015125 1.252584 11 6 0 -1.336717 0.512419 -0.489798 12 1 0 -1.520333 1.513930 -0.091947 13 1 0 -1.329658 0.557652 -1.582778 14 1 0 -2.141109 -0.158833 -0.173172 15 1 0 0.221506 -1.012018 -0.368779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422940 0.000000 3 O 2.214124 1.458975 0.000000 4 C 2.275397 2.214124 1.422940 0.000000 5 O 1.424152 2.257246 2.257246 1.424152 0.000000 6 C 3.487120 3.560876 2.389132 1.513040 2.435445 7 H 4.287021 4.033739 2.675285 2.153965 3.375944 8 H 3.527594 3.766662 2.626457 2.147522 2.684010 9 H 4.012650 4.317434 3.333663 2.141064 2.707822 10 H 2.873918 2.592192 2.069662 1.099656 2.060561 11 C 1.513040 2.389132 3.560876 3.487120 2.435445 12 H 2.147522 2.626457 3.766662 3.527594 2.684010 13 H 2.141064 3.333663 4.317434 4.012650 2.707822 14 H 2.153965 2.675285 4.033739 4.287021 3.375944 15 H 1.099656 2.069662 2.592192 2.873918 2.060561 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 H 1.093172 1.786085 0.000000 9 H 1.093939 1.777300 1.781405 0.000000 10 H 2.183258 2.519551 3.080755 2.518684 0.000000 11 C 4.794738 5.616038 4.936627 5.129757 3.747784 12 H 4.936627 5.672116 5.304699 5.180890 3.454119 13 H 5.129757 6.071619 5.180890 5.292870 4.344382 14 H 5.616038 6.370616 5.672116 6.071619 4.573526 15 H 3.747784 4.573526 3.454119 4.344382 3.708474 11 12 13 14 15 11 C 0.000000 12 H 1.093172 0.000000 13 H 1.093939 1.781405 0.000000 14 H 1.094476 1.786085 1.777300 0.000000 15 H 2.183258 3.080755 2.518684 2.519551 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484604 -1.029328 0.095404 2 8 0 0.059762 -0.727035 -1.184065 3 8 0 -0.059762 0.727035 -1.184065 4 6 0 0.484604 1.029328 0.095404 5 8 0 0.000000 -0.000000 0.952054 6 6 0 0.000000 2.397369 0.523087 7 1 0 0.367011 3.164094 -0.166343 8 1 0 -1.092853 2.416739 0.541015 9 1 0 0.378008 2.619299 1.525363 10 1 0 1.581722 0.967652 0.053324 11 6 0 -0.000000 -2.397369 0.523087 12 1 0 1.092853 -2.416739 0.541015 13 1 0 -0.378008 -2.619299 1.525363 14 1 0 -0.367011 -3.164094 -0.166343 15 1 0 -1.581722 -0.967652 0.053324 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9919545 2.0909065 1.6844735 Standard basis: 6-31G(d) (6D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted cartesian basis functions of B symmetry. There are 62 symmetry adapted basis functions of A symmetry. There are 59 symmetry adapted basis functions of B symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.0019289545 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.09D-03 NBF= 62 59 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 62 59 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. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=40885200. 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) = -382.817508777 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21266 -19.21258 -19.16121 -10.29421 -10.29420 Alpha occ. eigenvalues -- -10.19127 -10.19127 -1.15972 -1.02368 -0.93828 Alpha occ. eigenvalues -- -0.75118 -0.74884 -0.63528 -0.61042 -0.53119 Alpha occ. eigenvalues -- -0.51690 -0.48669 -0.44969 -0.42789 -0.42363 Alpha occ. eigenvalues -- -0.40295 -0.39669 -0.38283 -0.37739 -0.35676 Alpha occ. eigenvalues -- -0.32850 -0.26979 -0.26533 Alpha virt. eigenvalues -- 0.01238 0.10572 0.11004 0.11951 0.13136 Alpha virt. eigenvalues -- 0.14868 0.16038 0.16349 0.16934 0.17981 Alpha virt. eigenvalues -- 0.21776 0.22415 0.23833 0.24742 0.25236 Alpha virt. eigenvalues -- 0.51571 0.52944 0.54329 0.54792 0.55362 Alpha virt. eigenvalues -- 0.56078 0.57284 0.57315 0.64544 0.64775 Alpha virt. eigenvalues -- 0.68380 0.74866 0.81851 0.81995 0.84463 Alpha virt. eigenvalues -- 0.86715 0.86732 0.87439 0.89191 0.90168 Alpha virt. eigenvalues -- 0.91287 0.94545 0.96039 0.97987 1.00242 Alpha virt. eigenvalues -- 1.06658 1.09163 1.09793 1.14994 1.21930 Alpha virt. eigenvalues -- 1.23276 1.29459 1.36845 1.43270 1.44996 Alpha virt. eigenvalues -- 1.49141 1.51431 1.54400 1.64681 1.72255 Alpha virt. eigenvalues -- 1.76165 1.76540 1.81502 1.83428 1.87191 Alpha virt. eigenvalues -- 1.87924 1.95513 1.97053 1.99642 2.02761 Alpha virt. eigenvalues -- 2.07695 2.12267 2.13746 2.17847 2.18090 Alpha virt. eigenvalues -- 2.19520 2.26999 2.33943 2.35485 2.37189 Alpha virt. eigenvalues -- 2.41952 2.53418 2.58903 2.58962 2.64308 Alpha virt. eigenvalues -- 2.68436 2.79296 2.80573 2.89493 2.95702 Alpha virt. eigenvalues -- 3.14282 3.69577 3.94918 4.04018 4.19990 Alpha virt. eigenvalues -- 4.26874 4.44348 4.48483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616836 0.190190 -0.030076 -0.049632 0.227830 0.001678 2 O 0.190190 8.183140 0.065763 -0.030076 -0.049690 0.004472 3 O -0.030076 0.065763 8.183140 0.190190 -0.049690 -0.030047 4 C -0.049632 -0.030076 0.190190 4.616836 0.227830 0.347496 5 O 0.227830 -0.049690 -0.049690 0.227830 8.344875 -0.035071 6 C 0.001678 0.004472 -0.030047 0.347496 -0.035071 5.179629 7 H -0.000134 -0.000025 -0.001193 -0.021163 0.003218 0.353669 8 H 0.000978 -0.000125 0.000526 -0.021458 -0.000227 0.356291 9 H -0.000039 -0.000092 0.002864 -0.023098 -0.001717 0.365316 10 H 0.004018 0.002372 -0.046343 0.375490 -0.061114 -0.070216 11 C 0.347496 -0.030047 0.004472 0.001678 -0.035071 -0.000399 12 H -0.021458 0.000526 -0.000125 0.000978 -0.000227 0.000020 13 H -0.023098 0.002864 -0.000092 -0.000039 -0.001717 -0.000009 14 H -0.021163 -0.001193 -0.000025 -0.000134 0.003218 0.000006 15 H 0.375490 -0.046343 0.002372 0.004018 -0.061114 0.001367 7 8 9 10 11 12 1 C -0.000134 0.000978 -0.000039 0.004018 0.347496 -0.021458 2 O -0.000025 -0.000125 -0.000092 0.002372 -0.030047 0.000526 3 O -0.001193 0.000526 0.002864 -0.046343 0.004472 -0.000125 4 C -0.021163 -0.021458 -0.023098 0.375490 0.001678 0.000978 5 O 0.003218 -0.000227 -0.001717 -0.061114 -0.035071 -0.000227 6 C 0.353669 0.356291 0.365316 -0.070216 -0.000399 0.000020 7 H 0.550840 -0.023936 -0.027634 0.000908 0.000006 -0.000000 8 H -0.023936 0.535863 -0.024137 0.005905 0.000020 -0.000000 9 H -0.027634 -0.024137 0.539078 -0.000345 -0.000009 0.000002 10 H 0.000908 0.005905 -0.000345 0.653517 0.001367 -0.000087 11 C 0.000006 0.000020 -0.000009 0.001367 5.179629 0.356291 12 H -0.000000 -0.000000 0.000002 -0.000087 0.356291 0.535863 13 H 0.000000 0.000002 0.000002 0.000040 0.365316 -0.024137 14 H -0.000000 -0.000000 0.000000 -0.000031 0.353669 -0.023936 15 H -0.000031 -0.000087 0.000040 -0.000375 -0.070216 0.005905 13 14 15 1 C -0.023098 -0.021163 0.375490 2 O 0.002864 -0.001193 -0.046343 3 O -0.000092 -0.000025 0.002372 4 C -0.000039 -0.000134 0.004018 5 O -0.001717 0.003218 -0.061114 6 C -0.000009 0.000006 0.001367 7 H 0.000000 -0.000000 -0.000031 8 H 0.000002 -0.000000 -0.000087 9 H 0.000002 0.000000 0.000040 10 H 0.000040 -0.000031 -0.000375 11 C 0.365316 0.353669 -0.070216 12 H -0.024137 -0.023936 0.005905 13 H 0.539078 -0.027634 -0.000345 14 H -0.027634 0.550840 0.000908 15 H -0.000345 0.000908 0.653517 Mulliken charges: 1 1 C 0.381084 2 O -0.291737 3 O -0.291737 4 C 0.381084 5 O -0.511333 6 C -0.474202 7 H 0.165476 8 H 0.170385 9 H 0.169767 10 H 0.134894 11 C -0.474202 12 H 0.170385 13 H 0.169767 14 H 0.165476 15 H 0.134894 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515978 2 O -0.291737 3 O -0.291737 4 C 0.515978 5 O -0.511333 6 C 0.031426 11 C 0.031426 Electronic spatial extent (au): = 757.0198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.3825 Tot= 1.3825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1314 YY= -35.2121 ZZ= -46.4177 XY= 1.8734 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4557 YY= 5.3750 ZZ= -5.8307 XY= 1.8734 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4517 XYY= -0.0000 XXY= 0.0000 XXZ= -1.1431 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.8336 XYZ= 0.0627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.8665 YYYY= -661.8503 ZZZZ= -199.4572 XXXY= -19.2300 XXXZ= 0.0000 YYYX= -11.4783 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.0587 XXZZ= -47.6194 YYZZ= -143.9722 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -2.7803 N-N= 3.400019289545D+02 E-N=-1.575762235794D+03 KE= 3.794999931752D+02 Symmetry A KE= 2.214130617218D+02 Symmetry B KE= 1.580869314534D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000097088 -0.000015015 -0.000046136 2 8 0.000025536 0.000050312 0.000081499 3 8 -0.000041590 -0.000089773 0.000006040 4 6 -0.000080133 0.000056690 -0.000046314 5 8 -0.000005380 -0.000013223 0.000029334 6 6 0.000022963 -0.000006175 -0.000013268 7 1 -0.000008229 0.000003765 -0.000004300 8 1 -0.000004410 -0.000003547 -0.000001227 9 1 0.000000941 -0.000000390 0.000002972 10 1 -0.000000792 0.000003874 0.000001525 11 6 -0.000018605 0.000016887 -0.000010495 12 1 0.000004060 0.000002687 0.000003136 13 1 -0.000001823 -0.000001779 0.000001840 14 1 0.000009560 -0.000000494 -0.000002957 15 1 0.000000814 -0.000003818 -0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097088 RMS 0.000032001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058928 RMS 0.000018709 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00593 0.00593 0.01480 0.02236 0.05243 Eigenvalues --- 0.05246 0.05818 0.05818 0.05934 0.05934 Eigenvalues --- 0.06144 0.07521 0.09863 0.09903 0.15503 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16689 0.20496 0.21248 0.31047 Eigenvalues --- 0.31047 0.33720 0.33720 0.34300 0.34300 Eigenvalues --- 0.34361 0.34361 0.34449 0.34449 0.35193 Eigenvalues --- 0.36000 0.39743 0.41613 0.41898 RFO step: Lambda=-1.51423373D-07 EMin= 5.93459878D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022588 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.99D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68897 0.00006 0.00000 0.00013 0.00013 2.68910 R2 2.69126 -0.00006 0.00000 -0.00013 -0.00013 2.69113 R3 2.85923 0.00001 0.00000 0.00005 0.00005 2.85928 R4 2.07805 0.00000 0.00000 0.00001 0.00001 2.07806 R5 2.75706 -0.00005 0.00000 -0.00016 -0.00016 2.75690 R6 2.68897 0.00006 0.00000 0.00013 0.00013 2.68910 R7 2.69126 -0.00006 0.00000 -0.00013 -0.00013 2.69113 R8 2.85923 0.00001 0.00000 0.00005 0.00005 2.85928 R9 2.07805 0.00000 0.00000 0.00001 0.00001 2.07806 R10 2.06826 -0.00001 0.00000 -0.00002 -0.00002 2.06824 R11 2.06580 0.00000 0.00000 0.00001 0.00001 2.06581 R12 2.06724 -0.00000 0.00000 -0.00001 -0.00001 2.06724 R13 2.06580 0.00000 0.00000 0.00001 0.00001 2.06581 R14 2.06724 -0.00000 0.00000 -0.00001 -0.00001 2.06724 R15 2.06826 -0.00001 0.00000 -0.00002 -0.00002 2.06824 A1 1.83086 0.00002 0.00000 -0.00005 -0.00005 1.83081 A2 1.90045 -0.00001 0.00000 -0.00006 -0.00006 1.90040 A3 1.91278 0.00000 0.00000 0.00009 0.00009 1.91288 A4 1.95464 -0.00003 0.00000 -0.00016 -0.00016 1.95448 A5 1.89861 0.00002 0.00000 0.00012 0.00012 1.89872 A6 1.96175 0.00001 0.00000 0.00006 0.00006 1.96181 A7 1.75218 -0.00003 0.00000 -0.00030 -0.00030 1.75188 A8 1.75218 -0.00003 0.00000 -0.00030 -0.00030 1.75188 A9 1.83086 0.00002 0.00000 -0.00005 -0.00005 1.83081 A10 1.90045 -0.00001 0.00000 -0.00006 -0.00006 1.90040 A11 1.91278 0.00000 0.00000 0.00009 0.00009 1.91288 A12 1.95464 -0.00003 0.00000 -0.00016 -0.00016 1.95448 A13 1.89861 0.00002 0.00000 0.00012 0.00012 1.89872 A14 1.96175 0.00001 0.00000 0.00006 0.00006 1.96181 A15 1.85080 -0.00001 0.00000 -0.00016 -0.00016 1.85064 A16 1.92618 -0.00001 0.00000 -0.00005 -0.00005 1.92613 A17 1.91862 -0.00001 0.00000 -0.00003 -0.00003 1.91858 A18 1.90894 0.00000 0.00000 0.00003 0.00003 1.90897 A19 1.91044 0.00001 0.00000 0.00004 0.00004 1.91048 A20 1.89562 0.00000 0.00000 -0.00001 -0.00001 1.89561 A21 1.90374 0.00000 0.00000 0.00003 0.00003 1.90376 A22 1.91862 -0.00001 0.00000 -0.00003 -0.00003 1.91858 A23 1.90894 0.00000 0.00000 0.00003 0.00003 1.90897 A24 1.92618 -0.00001 0.00000 -0.00005 -0.00005 1.92613 A25 1.90374 0.00000 0.00000 0.00003 0.00003 1.90376 A26 1.91044 0.00001 0.00000 0.00004 0.00004 1.91048 A27 1.89562 0.00000 0.00000 -0.00001 -0.00001 1.89561 D1 -0.68042 -0.00004 0.00000 -0.00070 -0.00070 -0.68112 D2 -2.77553 -0.00000 0.00000 -0.00045 -0.00045 -2.77598 D3 1.35532 -0.00001 0.00000 -0.00054 -0.00054 1.35477 D4 0.26772 0.00001 0.00000 0.00026 0.00026 0.26797 D5 2.32638 -0.00001 0.00000 0.00007 0.00007 2.32645 D6 -1.77774 -0.00001 0.00000 0.00012 0.00012 -1.77763 D7 1.00842 -0.00000 0.00000 -0.00015 -0.00015 1.00826 D8 3.09820 -0.00000 0.00000 -0.00012 -0.00012 3.09808 D9 -1.10053 -0.00000 0.00000 -0.00015 -0.00015 -1.10068 D10 -1.00830 -0.00000 0.00000 0.00004 0.00004 -1.00827 D11 1.08149 0.00000 0.00000 0.00006 0.00006 1.08155 D12 -3.11725 -0.00000 0.00000 0.00004 0.00004 -3.11721 D13 3.13122 -0.00000 0.00000 -0.00003 -0.00003 3.13118 D14 -1.06218 0.00000 0.00000 -0.00001 -0.00001 -1.06219 D15 1.02227 0.00000 0.00000 -0.00003 -0.00003 1.02224 D16 0.83468 0.00001 0.00000 0.00074 0.00074 0.83543 D17 -0.68042 -0.00004 0.00000 -0.00070 -0.00070 -0.68112 D18 -2.77553 -0.00000 0.00000 -0.00045 -0.00045 -2.77598 D19 1.35532 -0.00001 0.00000 -0.00054 -0.00054 1.35477 D20 0.26772 0.00001 0.00000 0.00026 0.00026 0.26797 D21 2.32638 -0.00001 0.00000 0.00007 0.00007 2.32645 D22 -1.77774 -0.00001 0.00000 0.00012 0.00012 -1.77763 D23 -1.10053 -0.00000 0.00000 -0.00015 -0.00015 -1.10068 D24 1.00842 -0.00000 0.00000 -0.00015 -0.00015 1.00826 D25 3.09820 -0.00000 0.00000 -0.00012 -0.00012 3.09808 D26 -3.11725 -0.00000 0.00000 0.00004 0.00004 -3.11721 D27 -1.00830 -0.00000 0.00000 0.00004 0.00004 -1.00827 D28 1.08149 0.00000 0.00000 0.00006 0.00006 1.08155 D29 1.02227 0.00000 0.00000 -0.00003 -0.00003 1.02224 D30 3.13122 -0.00000 0.00000 -0.00003 -0.00003 3.13118 D31 -1.06218 0.00000 0.00000 -0.00001 -0.00001 -1.06219 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-7.569234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4229 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4242 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.513 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.459 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4229 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.4242 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.513 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0939 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0932 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0939 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.9006 -DE/DX = 0.0 ! ! A2 A(2,1,11) 108.8879 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.5943 -DE/DX = 0.0 ! ! A4 A(5,1,11) 111.9927 -DE/DX = 0.0 ! ! A5 A(5,1,15) 108.7821 -DE/DX = 0.0 ! ! A6 A(11,1,15) 112.4003 -DE/DX = 0.0 ! ! A7 A(1,2,3) 100.3923 -DE/DX = 0.0 ! ! A8 A(2,3,4) 100.3923 -DE/DX = 0.0 ! ! A9 A(3,4,5) 104.9006 -DE/DX = 0.0 ! ! A10 A(3,4,6) 108.8879 -DE/DX = 0.0 ! ! A11 A(3,4,10) 109.5943 -DE/DX = 0.0 ! ! A12 A(5,4,6) 111.9927 -DE/DX = 0.0 ! ! A13 A(5,4,10) 108.7821 -DE/DX = 0.0 ! ! A14 A(6,4,10) 112.4003 -DE/DX = 0.0 ! ! A15 A(1,5,4) 106.0429 -DE/DX = 0.0 ! ! A16 A(4,6,7) 110.3619 -DE/DX = 0.0 ! ! A17 A(4,6,8) 109.9286 -DE/DX = 0.0 ! ! A18 A(4,6,9) 109.3742 -DE/DX = 0.0 ! ! A19 A(7,6,8) 109.4601 -DE/DX = 0.0 ! ! A20 A(7,6,9) 108.6111 -DE/DX = 0.0 ! ! A21 A(8,6,9) 109.0762 -DE/DX = 0.0 ! ! A22 A(1,11,12) 109.9286 -DE/DX = 0.0 ! ! A23 A(1,11,13) 109.3742 -DE/DX = 0.0 ! ! A24 A(1,11,14) 110.3619 -DE/DX = 0.0 ! ! A25 A(12,11,13) 109.0762 -DE/DX = 0.0 ! ! A26 A(12,11,14) 109.4601 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6111 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -38.9854 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -159.0261 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 77.654 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 15.339 -DE/DX = 0.0 ! ! D5 D(11,1,5,4) 133.2915 -DE/DX = 0.0 ! ! D6 D(15,1,5,4) -101.8572 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 57.778 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 177.514 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -63.0559 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) -57.7715 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) 61.9646 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -178.6054 -DE/DX = 0.0 ! ! D13 D(15,1,11,12) 179.4054 -DE/DX = 0.0 ! ! D14 D(15,1,11,13) -60.8585 -DE/DX = 0.0 ! ! D15 D(15,1,11,14) 58.5715 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 47.8239 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -38.9854 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -159.0261 -DE/DX = 0.0 ! ! D19 D(2,3,4,10) 77.654 -DE/DX = 0.0 ! ! D20 D(3,4,5,1) 15.339 -DE/DX = 0.0 ! ! D21 D(6,4,5,1) 133.2915 -DE/DX = 0.0 ! ! D22 D(10,4,5,1) -101.8572 -DE/DX = 0.0 ! ! D23 D(3,4,6,7) -63.0559 -DE/DX = 0.0 ! ! D24 D(3,4,6,8) 57.778 -DE/DX = 0.0 ! ! D25 D(3,4,6,9) 177.514 -DE/DX = 0.0 ! ! D26 D(5,4,6,7) -178.6054 -DE/DX = 0.0 ! ! D27 D(5,4,6,8) -57.7715 -DE/DX = 0.0 ! ! D28 D(5,4,6,9) 61.9646 -DE/DX = 0.0 ! ! D29 D(10,4,6,7) 58.5715 -DE/DX = 0.0 ! ! D30 D(10,4,6,8) 179.4054 -DE/DX = 0.0 ! ! D31 D(10,4,6,9) -60.8585 -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 8 0 0.000000 -0.000000 1.422940 3 8 0 1.435042 -0.000000 1.686120 4 6 0 1.857022 1.037220 0.808131 5 8 0 1.069776 0.865838 -0.366212 6 6 0 3.334793 0.871508 0.528808 7 1 0 3.911804 0.983864 1.452015 8 1 0 3.524321 -0.115469 0.098715 9 1 0 3.658294 1.638785 -0.180653 10 1 0 1.621637 2.015125 1.252584 11 6 0 -1.336717 0.512419 -0.489798 12 1 0 -1.520333 1.513930 -0.091947 13 1 0 -1.329658 0.557652 -1.582778 14 1 0 -2.141109 -0.158833 -0.173172 15 1 0 0.221506 -1.012018 -0.368779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422940 0.000000 3 O 2.214124 1.458975 0.000000 4 C 2.275397 2.214124 1.422940 0.000000 5 O 1.424152 2.257246 2.257246 1.424152 0.000000 6 C 3.487120 3.560876 2.389132 1.513040 2.435445 7 H 4.287021 4.033739 2.675285 2.153965 3.375944 8 H 3.527594 3.766662 2.626457 2.147522 2.684010 9 H 4.012650 4.317434 3.333663 2.141064 2.707822 10 H 2.873918 2.592192 2.069662 1.099656 2.060561 11 C 1.513040 2.389132 3.560876 3.487120 2.435445 12 H 2.147522 2.626457 3.766662 3.527594 2.684010 13 H 2.141064 3.333663 4.317434 4.012650 2.707822 14 H 2.153965 2.675285 4.033739 4.287021 3.375944 15 H 1.099656 2.069662 2.592192 2.873918 2.060561 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 H 1.093172 1.786085 0.000000 9 H 1.093939 1.777300 1.781405 0.000000 10 H 2.183258 2.519551 3.080755 2.518684 0.000000 11 C 4.794738 5.616038 4.936627 5.129757 3.747784 12 H 4.936627 5.672116 5.304699 5.180890 3.454119 13 H 5.129757 6.071619 5.180890 5.292870 4.344382 14 H 5.616038 6.370616 5.672116 6.071619 4.573526 15 H 3.747784 4.573526 3.454119 4.344382 3.708474 11 12 13 14 15 11 C 0.000000 12 H 1.093172 0.000000 13 H 1.093939 1.781405 0.000000 14 H 1.094476 1.786085 1.777300 0.000000 15 H 2.183258 3.080755 2.518684 2.519551 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484604 -1.029328 0.095404 2 8 0 0.059762 -0.727035 -1.184065 3 8 0 -0.059762 0.727035 -1.184065 4 6 0 0.484604 1.029328 0.095404 5 8 0 0.000000 -0.000000 0.952054 6 6 0 -0.000000 2.397369 0.523087 7 1 0 0.367011 3.164094 -0.166343 8 1 0 -1.092853 2.416739 0.541015 9 1 0 0.378008 2.619299 1.525363 10 1 0 1.581722 0.967652 0.053324 11 6 0 -0.000000 -2.397369 0.523087 12 1 0 1.092853 -2.416739 0.541015 13 1 0 -0.378008 -2.619299 1.525363 14 1 0 -0.367011 -3.164094 -0.166343 15 1 0 -1.581722 -0.967652 0.053324 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9919545 2.0909065 1.6844735 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 O,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,1,B4,2,A3,3,D2,0 C,4,B5,5,A4,1,D3,0 H,6,B6,4,A5,5,D4,0 H,6,B7,4,A6,5,D5,0 H,6,B8,4,A7,5,D6,0 H,4,B9,5,A8,1,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=1.42293954 B2=1.45897505 B3=1.42293954 B4=1.42415164 B5=1.5130395 B6=1.09447611 B7=1.09317205 B8=1.09393852 B9=1.09965595 B10=1.5130395 B11=1.09317205 B12=1.09393852 B13=1.09447611 B14=1.09965595 A1=100.39231551 A2=100.39231551 A3=104.90064303 A4=111.99270552 A5=110.36193537 A6=109.92861001 A7=109.3742358 A8=108.78212135 A9=108.88792467 A10=109.92861001 A11=109.3742358 A12=110.36193537 A13=109.59434671 D1=47.82388582 D2=-38.98544043 D3=133.29151918 D4=-178.60537991 D5=-57.77151055 D6=61.96455641 D7=-101.8572318 D8=-159.02610208 D9=57.77795275 D10=177.51401971 D11=-63.05591661 D12=77.65403758 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C4H8O3\BESSELMAN\23-Jul-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8O3 trans ozonide of trans 2-butene C2\\0,1\C,0.,0.,0.\O,0.,0.,1.422939539\O,1.43504154 35,-0.0000000002,1.6861200025\C,1.8570219421,1.0372198595,0.8081311429 \O,1.0697764885,0.8658379068,-0.3662115358\C,3.3347927503,0.87150777,0 .5288078813\H,3.911804419,0.9838637017,1.4520151368\H,3.5243211215,-0. 1154694736,0.0987148001\H,3.6582935705,1.6387850323,-0.1806527001\H,1. 6216374976,2.0151251861,1.2525842152\C,-1.33671724,0.5124190992,-0.489 7981518\H,-1.520332589,1.5139304399,-0.0919469494\H,-1.3296581569,0.55 76518435,-1.5827783267\H,-2.1411090886,-0.1588330255,-0.1731717209\H,0 .221506162,-1.0120178832,-0.3687790967\\Version=ES64L-G16RevC.01\State =1-A\HF=-382.8175088\RMSD=3.525e-09\RMSF=3.200e-05\Dipole=0.0896942,0. 2204667,-0.4890748\Quadrupole=3.2670187,-0.2184952,-3.0485236,1.174861 5,1.9237763,2.0710932\PG=C02 [C2(O1),X(C4H8O2)]\\@ The archive entry for this job was punched. CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 16:10:33 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/508978/Gau-2383.chk" ----------------------------------------- C4H8O3 trans ozonide of trans 2-butene C2 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.422939539 O,0,1.4350415435,-0.0000000002,1.6861200025 C,0,1.8570219421,1.0372198595,0.8081311429 O,0,1.0697764885,0.8658379068,-0.3662115358 C,0,3.3347927503,0.87150777,0.5288078813 H,0,3.911804419,0.9838637017,1.4520151368 H,0,3.5243211215,-0.1154694736,0.0987148001 H,0,3.6582935705,1.6387850323,-0.1806527001 H,0,1.6216374976,2.0151251861,1.2525842152 C,0,-1.33671724,0.5124190992,-0.4897981518 H,0,-1.520332589,1.5139304399,-0.0919469494 H,0,-1.3296581569,0.5576518435,-1.5827783267 H,0,-2.1411090886,-0.1588330255,-0.1731717209 H,0,0.221506162,-1.0120178832,-0.3687790967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4229 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4242 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.513 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.459 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4229 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4242 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.513 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0932 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.9006 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 108.8879 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.5943 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 111.9927 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 108.7821 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 112.4003 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 100.3923 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 100.3923 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 104.9006 calculate D2E/DX2 analytically ! ! A10 A(3,4,6) 108.8879 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 109.5943 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 111.9927 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 108.7821 calculate D2E/DX2 analytically ! ! A14 A(6,4,10) 112.4003 calculate D2E/DX2 analytically ! ! A15 A(1,5,4) 106.0429 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 110.3619 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 109.9286 calculate D2E/DX2 analytically ! ! A18 A(4,6,9) 109.3742 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 109.4601 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 108.6111 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 109.0762 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 109.9286 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 109.3742 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 110.3619 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 109.0762 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 109.4601 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6111 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -38.9854 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) -159.0261 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 77.654 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 15.339 calculate D2E/DX2 analytically ! ! D5 D(11,1,5,4) 133.2915 calculate D2E/DX2 analytically ! ! D6 D(15,1,5,4) -101.8572 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 57.778 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 177.514 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -63.0559 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) -57.7715 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) 61.9646 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) -178.6054 calculate D2E/DX2 analytically ! ! D13 D(15,1,11,12) 179.4054 calculate D2E/DX2 analytically ! ! D14 D(15,1,11,13) -60.8585 calculate D2E/DX2 analytically ! ! D15 D(15,1,11,14) 58.5715 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 47.8239 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -38.9854 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,6) -159.0261 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,10) 77.654 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,1) 15.339 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,1) 133.2915 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,1) -101.8572 calculate D2E/DX2 analytically ! ! D23 D(3,4,6,7) -63.0559 calculate D2E/DX2 analytically ! ! D24 D(3,4,6,8) 57.778 calculate D2E/DX2 analytically ! ! D25 D(3,4,6,9) 177.514 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,7) -178.6054 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,8) -57.7715 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,9) 61.9646 calculate D2E/DX2 analytically ! ! D29 D(10,4,6,7) 58.5715 calculate D2E/DX2 analytically ! ! D30 D(10,4,6,8) 179.4054 calculate D2E/DX2 analytically ! ! D31 D(10,4,6,9) -60.8585 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.000000 2 8 0 0.000000 -0.000000 1.422940 3 8 0 1.435042 -0.000000 1.686120 4 6 0 1.857022 1.037220 0.808131 5 8 0 1.069776 0.865838 -0.366212 6 6 0 3.334793 0.871508 0.528808 7 1 0 3.911804 0.983864 1.452015 8 1 0 3.524321 -0.115469 0.098715 9 1 0 3.658294 1.638785 -0.180653 10 1 0 1.621637 2.015125 1.252584 11 6 0 -1.336717 0.512419 -0.489798 12 1 0 -1.520333 1.513930 -0.091947 13 1 0 -1.329658 0.557652 -1.582778 14 1 0 -2.141109 -0.158833 -0.173172 15 1 0 0.221506 -1.012018 -0.368779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422940 0.000000 3 O 2.214124 1.458975 0.000000 4 C 2.275397 2.214124 1.422940 0.000000 5 O 1.424152 2.257246 2.257246 1.424152 0.000000 6 C 3.487120 3.560876 2.389132 1.513040 2.435445 7 H 4.287021 4.033739 2.675285 2.153965 3.375944 8 H 3.527594 3.766662 2.626457 2.147522 2.684010 9 H 4.012650 4.317434 3.333663 2.141064 2.707822 10 H 2.873918 2.592192 2.069662 1.099656 2.060561 11 C 1.513040 2.389132 3.560876 3.487120 2.435445 12 H 2.147522 2.626457 3.766662 3.527594 2.684010 13 H 2.141064 3.333663 4.317434 4.012650 2.707822 14 H 2.153965 2.675285 4.033739 4.287021 3.375944 15 H 1.099656 2.069662 2.592192 2.873918 2.060561 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 H 1.093172 1.786085 0.000000 9 H 1.093939 1.777300 1.781405 0.000000 10 H 2.183258 2.519551 3.080755 2.518684 0.000000 11 C 4.794738 5.616038 4.936627 5.129757 3.747784 12 H 4.936627 5.672116 5.304699 5.180890 3.454119 13 H 5.129757 6.071619 5.180890 5.292870 4.344382 14 H 5.616038 6.370616 5.672116 6.071619 4.573526 15 H 3.747784 4.573526 3.454119 4.344382 3.708474 11 12 13 14 15 11 C 0.000000 12 H 1.093172 0.000000 13 H 1.093939 1.781405 0.000000 14 H 1.094476 1.786085 1.777300 0.000000 15 H 2.183258 3.080755 2.518684 2.519551 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484604 -1.029328 0.095404 2 8 0 0.059762 -0.727035 -1.184065 3 8 0 -0.059762 0.727035 -1.184065 4 6 0 0.484604 1.029328 0.095404 5 8 0 0.000000 0.000000 0.952054 6 6 0 -0.000000 2.397369 0.523087 7 1 0 0.367011 3.164094 -0.166343 8 1 0 -1.092853 2.416739 0.541015 9 1 0 0.378008 2.619299 1.525363 10 1 0 1.581722 0.967652 0.053324 11 6 0 0.000000 -2.397369 0.523087 12 1 0 1.092853 -2.416739 0.541015 13 1 0 -0.378008 -2.619299 1.525363 14 1 0 -0.367011 -3.164094 -0.166343 15 1 0 -1.581722 -0.967652 0.053324 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9919545 2.0909065 1.6844735 Standard basis: 6-31G(d) (6D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted cartesian basis functions of B symmetry. There are 62 symmetry adapted basis functions of A symmetry. There are 59 symmetry adapted basis functions of B symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.0019289545 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.09D-03 NBF= 62 59 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 62 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/508978/Gau-2383.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 orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=40885200. 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) = -382.817508777 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0087 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 symmetry-blocked form, NReq=40891485. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.64D-15 3.70D-09 XBig12= 3.83D+01 2.14D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.64D-15 3.70D-09 XBig12= 9.29D+00 8.85D-01. 27 vectors produced by pass 2 Test12= 9.64D-15 3.70D-09 XBig12= 1.83D-01 8.93D-02. 27 vectors produced by pass 3 Test12= 9.64D-15 3.70D-09 XBig12= 1.90D-03 6.21D-03. 27 vectors produced by pass 4 Test12= 9.64D-15 3.70D-09 XBig12= 6.01D-06 3.05D-04. 23 vectors produced by pass 5 Test12= 9.64D-15 3.70D-09 XBig12= 1.12D-08 1.68D-05. 8 vectors produced by pass 6 Test12= 9.64D-15 3.70D-09 XBig12= 1.68D-11 4.95D-07. 3 vectors produced by pass 7 Test12= 9.64D-15 3.70D-09 XBig12= 1.95D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 169 with 27 vectors. Isotropic polarizability for W= 0.000000 52.57 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) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21266 -19.21258 -19.16121 -10.29421 -10.29420 Alpha occ. eigenvalues -- -10.19127 -10.19127 -1.15972 -1.02368 -0.93828 Alpha occ. eigenvalues -- -0.75118 -0.74884 -0.63528 -0.61042 -0.53119 Alpha occ. eigenvalues -- -0.51690 -0.48669 -0.44969 -0.42789 -0.42363 Alpha occ. eigenvalues -- -0.40295 -0.39669 -0.38283 -0.37739 -0.35676 Alpha occ. eigenvalues -- -0.32850 -0.26979 -0.26533 Alpha virt. eigenvalues -- 0.01238 0.10572 0.11004 0.11951 0.13136 Alpha virt. eigenvalues -- 0.14868 0.16038 0.16349 0.16934 0.17981 Alpha virt. eigenvalues -- 0.21776 0.22415 0.23833 0.24742 0.25236 Alpha virt. eigenvalues -- 0.51571 0.52944 0.54329 0.54792 0.55362 Alpha virt. eigenvalues -- 0.56078 0.57284 0.57315 0.64544 0.64775 Alpha virt. eigenvalues -- 0.68380 0.74866 0.81851 0.81995 0.84463 Alpha virt. eigenvalues -- 0.86715 0.86732 0.87439 0.89191 0.90168 Alpha virt. eigenvalues -- 0.91287 0.94545 0.96038 0.97987 1.00242 Alpha virt. eigenvalues -- 1.06658 1.09163 1.09793 1.14994 1.21930 Alpha virt. eigenvalues -- 1.23276 1.29459 1.36845 1.43270 1.44996 Alpha virt. eigenvalues -- 1.49141 1.51431 1.54400 1.64681 1.72255 Alpha virt. eigenvalues -- 1.76165 1.76540 1.81502 1.83428 1.87191 Alpha virt. eigenvalues -- 1.87924 1.95513 1.97053 1.99642 2.02761 Alpha virt. eigenvalues -- 2.07695 2.12267 2.13746 2.17847 2.18090 Alpha virt. eigenvalues -- 2.19520 2.26999 2.33943 2.35485 2.37189 Alpha virt. eigenvalues -- 2.41952 2.53418 2.58903 2.58962 2.64308 Alpha virt. eigenvalues -- 2.68436 2.79296 2.80573 2.89493 2.95702 Alpha virt. eigenvalues -- 3.14282 3.69576 3.94918 4.04018 4.19990 Alpha virt. eigenvalues -- 4.26874 4.44348 4.48483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616836 0.190190 -0.030076 -0.049632 0.227830 0.001678 2 O 0.190190 8.183140 0.065763 -0.030076 -0.049690 0.004472 3 O -0.030076 0.065763 8.183140 0.190190 -0.049690 -0.030047 4 C -0.049632 -0.030076 0.190190 4.616836 0.227830 0.347496 5 O 0.227830 -0.049690 -0.049690 0.227830 8.344875 -0.035071 6 C 0.001678 0.004472 -0.030047 0.347496 -0.035071 5.179629 7 H -0.000134 -0.000025 -0.001193 -0.021163 0.003218 0.353669 8 H 0.000978 -0.000125 0.000526 -0.021458 -0.000227 0.356291 9 H -0.000039 -0.000092 0.002864 -0.023098 -0.001717 0.365316 10 H 0.004018 0.002372 -0.046343 0.375490 -0.061114 -0.070216 11 C 0.347496 -0.030047 0.004472 0.001678 -0.035071 -0.000399 12 H -0.021458 0.000526 -0.000125 0.000978 -0.000227 0.000020 13 H -0.023098 0.002864 -0.000092 -0.000039 -0.001717 -0.000009 14 H -0.021163 -0.001193 -0.000025 -0.000134 0.003218 0.000006 15 H 0.375490 -0.046343 0.002372 0.004018 -0.061114 0.001367 7 8 9 10 11 12 1 C -0.000134 0.000978 -0.000039 0.004018 0.347496 -0.021458 2 O -0.000025 -0.000125 -0.000092 0.002372 -0.030047 0.000526 3 O -0.001193 0.000526 0.002864 -0.046343 0.004472 -0.000125 4 C -0.021163 -0.021458 -0.023098 0.375490 0.001678 0.000978 5 O 0.003218 -0.000227 -0.001717 -0.061114 -0.035071 -0.000227 6 C 0.353669 0.356291 0.365316 -0.070216 -0.000399 0.000020 7 H 0.550839 -0.023936 -0.027634 0.000908 0.000006 -0.000000 8 H -0.023936 0.535863 -0.024137 0.005905 0.000020 -0.000000 9 H -0.027634 -0.024137 0.539078 -0.000345 -0.000009 0.000002 10 H 0.000908 0.005905 -0.000345 0.653517 0.001367 -0.000087 11 C 0.000006 0.000020 -0.000009 0.001367 5.179629 0.356291 12 H -0.000000 -0.000000 0.000002 -0.000087 0.356291 0.535863 13 H 0.000000 0.000002 0.000002 0.000040 0.365316 -0.024137 14 H -0.000000 -0.000000 0.000000 -0.000031 0.353669 -0.023936 15 H -0.000031 -0.000087 0.000040 -0.000375 -0.070216 0.005905 13 14 15 1 C -0.023098 -0.021163 0.375490 2 O 0.002864 -0.001193 -0.046343 3 O -0.000092 -0.000025 0.002372 4 C -0.000039 -0.000134 0.004018 5 O -0.001717 0.003218 -0.061114 6 C -0.000009 0.000006 0.001367 7 H 0.000000 -0.000000 -0.000031 8 H 0.000002 -0.000000 -0.000087 9 H 0.000002 0.000000 0.000040 10 H 0.000040 -0.000031 -0.000375 11 C 0.365316 0.353669 -0.070216 12 H -0.024137 -0.023936 0.005905 13 H 0.539078 -0.027634 -0.000345 14 H -0.027634 0.550839 0.000908 15 H -0.000345 0.000908 0.653517 Mulliken charges: 1 1 C 0.381084 2 O -0.291737 3 O -0.291737 4 C 0.381084 5 O -0.511334 6 C -0.474202 7 H 0.165476 8 H 0.170385 9 H 0.169767 10 H 0.134894 11 C -0.474202 12 H 0.170385 13 H 0.169767 14 H 0.165476 15 H 0.134894 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515978 2 O -0.291737 3 O -0.291737 4 C 0.515978 5 O -0.511334 6 C 0.031426 11 C 0.031426 APT charges: 1 1 C 0.809199 2 O -0.352240 3 O -0.352240 4 C 0.809199 5 O -0.746383 6 C 0.004919 7 H 0.001740 8 H 0.007491 9 H 0.006101 10 H -0.104019 11 C 0.004919 12 H 0.007491 13 H 0.006101 14 H 0.001740 15 H -0.104019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.705180 2 O -0.352240 3 O -0.352240 4 C 0.705180 5 O -0.746383 6 C 0.020251 11 C 0.020251 Electronic spatial extent (au): = 757.0198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3825 Tot= 1.3825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1314 YY= -35.2121 ZZ= -46.4177 XY= 1.8734 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4557 YY= 5.3750 ZZ= -5.8307 XY= 1.8734 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4517 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1431 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.8336 XYZ= 0.0627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.8665 YYYY= -661.8503 ZZZZ= -199.4572 XXXY= -19.2300 XXXZ= -0.0000 YYYX= -11.4783 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -127.0587 XXZZ= -47.6194 YYZZ= -143.9722 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.7803 N-N= 3.400019289545D+02 E-N=-1.575762239669D+03 KE= 3.794999947015D+02 Symmetry A KE= 2.214130624591D+02 Symmetry B KE= 1.580869322424D+02 Exact polarizability: 45.456 3.683 67.420 0.000 0.000 44.831 Approx polarizability: 63.275 3.830 83.845 0.000 0.000 68.275 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8137 -1.5947 -1.3520 -0.0010 -0.0006 0.0006 Low frequencies --- 83.2055 212.4620 225.2094 Diagonal vibrational polarizability: 14.7434562 7.1950759 5.1276344 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 B A B Frequencies -- 83.2050 212.4620 225.2093 Red. masses -- 3.3375 1.0539 1.0976 Frc consts -- 0.0136 0.0280 0.0328 IR Inten -- 3.1856 0.8676 0.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.02 2 8 0.04 -0.01 0.01 0.02 0.00 0.01 0.03 0.01 -0.01 3 8 0.04 -0.01 -0.01 -0.02 -0.00 0.01 0.03 0.01 0.01 4 6 0.04 0.06 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 5 8 0.28 -0.04 0.00 0.00 0.00 0.02 -0.06 -0.00 -0.00 6 6 -0.21 -0.03 0.00 0.02 0.02 -0.02 0.01 0.00 0.00 7 1 -0.42 0.04 -0.04 -0.29 -0.06 -0.28 -0.31 -0.07 -0.25 8 1 -0.21 -0.25 0.08 0.02 -0.08 0.35 0.01 -0.10 0.37 9 1 -0.19 0.07 -0.03 0.34 0.22 -0.19 0.33 0.20 -0.17 10 1 0.05 0.26 -0.04 -0.01 -0.01 -0.01 -0.01 -0.03 0.05 11 6 -0.21 -0.03 -0.00 -0.02 -0.02 -0.02 0.01 0.00 -0.00 12 1 -0.21 -0.25 -0.08 -0.02 0.08 0.35 0.01 -0.10 -0.37 13 1 -0.19 0.07 0.03 -0.34 -0.22 -0.19 0.33 0.20 0.17 14 1 -0.42 0.04 0.04 0.29 0.06 -0.28 -0.31 -0.07 0.25 15 1 0.05 0.26 0.04 0.01 0.01 -0.01 -0.01 -0.03 -0.05 4 5 6 A A B Frequencies -- 244.0851 274.2034 382.0449 Red. masses -- 2.8946 3.4153 3.2258 Frc consts -- 0.1016 0.1513 0.2774 IR Inten -- 0.5989 2.9286 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.09 0.09 -0.03 0.01 -0.01 0.06 0.13 2 8 0.15 -0.00 -0.06 0.20 0.02 0.08 0.04 -0.10 0.14 3 8 -0.15 0.00 -0.06 -0.20 -0.02 0.08 0.04 -0.10 -0.14 4 6 -0.05 0.01 -0.09 -0.09 0.03 0.01 -0.01 0.06 -0.13 5 8 0.00 -0.00 -0.08 0.00 0.00 0.07 -0.06 0.17 -0.00 6 6 0.06 -0.04 0.17 0.07 0.13 -0.11 -0.00 -0.02 0.13 7 1 0.00 0.09 0.29 0.35 -0.01 -0.12 -0.13 0.20 0.31 8 1 0.06 0.01 0.35 0.07 0.37 -0.29 0.00 -0.08 0.33 9 1 0.21 -0.28 0.17 -0.03 0.13 -0.07 0.13 -0.31 0.15 10 1 -0.06 -0.01 -0.22 -0.10 -0.00 -0.10 -0.01 0.04 -0.13 11 6 -0.06 0.04 0.17 -0.07 -0.13 -0.11 -0.00 -0.02 -0.13 12 1 -0.06 -0.01 0.35 -0.07 -0.37 -0.29 0.00 -0.08 -0.33 13 1 -0.21 0.28 0.17 0.03 -0.13 -0.07 0.13 -0.31 -0.15 14 1 -0.00 -0.09 0.29 -0.35 0.01 -0.12 -0.13 0.20 -0.31 15 1 0.06 0.01 -0.22 0.10 0.00 -0.10 -0.01 0.04 0.13 7 8 9 A B B Frequencies -- 479.6332 523.2772 691.6354 Red. masses -- 3.3869 2.9709 7.2653 Frc consts -- 0.4591 0.4793 2.0477 IR Inten -- 4.3241 12.6561 3.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 0.02 0.14 -0.03 0.06 -0.18 -0.02 0.17 2 8 -0.11 -0.03 -0.07 -0.03 0.12 -0.03 0.08 0.25 0.23 3 8 0.11 0.03 -0.07 -0.03 0.12 0.03 0.08 0.25 -0.23 4 6 -0.09 0.12 0.02 0.14 -0.03 -0.06 -0.18 -0.02 -0.17 5 8 -0.00 0.00 -0.06 -0.10 0.14 0.00 0.06 -0.23 -0.00 6 6 -0.01 0.22 0.08 -0.01 -0.15 -0.05 0.01 -0.13 -0.07 7 1 0.10 0.18 0.08 -0.20 -0.02 -0.01 0.18 -0.22 -0.09 8 1 -0.00 0.45 0.18 -0.01 -0.51 -0.14 0.02 0.18 0.01 9 1 0.14 0.14 0.05 -0.17 -0.09 -0.01 0.18 -0.23 -0.11 10 1 -0.07 0.23 0.14 0.12 -0.18 -0.11 -0.19 -0.06 -0.10 11 6 0.01 -0.22 0.08 -0.01 -0.15 0.05 0.01 -0.13 0.07 12 1 0.00 -0.45 0.18 -0.01 -0.51 0.14 0.02 0.18 -0.01 13 1 -0.14 -0.14 0.05 -0.17 -0.09 0.01 0.18 -0.23 0.11 14 1 -0.10 -0.18 0.08 -0.20 -0.02 0.01 0.18 -0.22 0.09 15 1 0.07 -0.23 0.14 0.12 -0.18 0.11 -0.19 -0.06 0.10 10 11 12 A A B Frequencies -- 710.2918 845.6676 879.2229 Red. masses -- 4.4031 3.0144 2.6979 Frc consts -- 1.3088 1.2702 1.2288 IR Inten -- 1.7014 2.6976 1.3455 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.09 0.06 -0.10 -0.02 -0.03 0.05 -0.03 -0.13 2 8 -0.04 0.04 -0.16 0.03 -0.01 -0.11 -0.05 -0.00 0.18 3 8 0.04 -0.04 -0.16 -0.03 0.01 -0.11 -0.05 -0.00 -0.18 4 6 -0.21 -0.09 0.06 0.10 0.02 -0.03 0.05 -0.03 0.13 5 8 0.00 -0.00 0.25 -0.00 -0.00 0.26 0.01 0.01 0.00 6 6 -0.00 -0.12 -0.01 0.03 0.11 0.01 0.03 0.02 0.08 7 1 0.24 -0.30 -0.09 -0.26 0.35 0.12 -0.03 -0.17 -0.16 8 1 0.01 0.28 0.07 0.01 -0.29 -0.04 0.02 -0.15 -0.20 9 1 0.19 -0.18 -0.07 -0.20 0.11 0.09 -0.24 0.48 0.08 10 1 -0.21 -0.08 0.09 0.06 -0.22 -0.17 0.03 -0.10 -0.12 11 6 0.00 0.12 -0.01 -0.03 -0.11 0.01 0.03 0.02 -0.08 12 1 -0.01 -0.28 0.07 -0.01 0.29 -0.04 0.02 -0.15 0.20 13 1 -0.19 0.18 -0.07 0.20 -0.11 0.09 -0.24 0.48 -0.08 14 1 -0.24 0.30 -0.09 0.26 -0.35 0.12 -0.03 -0.17 0.16 15 1 0.21 0.08 0.09 -0.06 0.22 -0.17 0.03 -0.10 0.12 13 14 15 A B A Frequencies -- 892.0243 913.5069 928.6351 Red. masses -- 2.7709 2.5530 4.4735 Frc consts -- 1.2990 1.2552 2.2729 IR Inten -- 19.7305 35.2536 8.5817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.10 -0.06 0.01 -0.11 -0.04 0.03 0.11 2 8 -0.06 0.18 0.08 -0.00 -0.00 -0.00 0.03 0.29 -0.09 3 8 0.06 -0.18 0.08 -0.00 -0.00 0.00 -0.03 -0.29 -0.09 4 6 -0.01 0.04 -0.10 -0.06 0.01 0.11 0.04 -0.03 0.11 5 8 -0.00 -0.00 0.07 0.07 0.20 0.00 -0.00 0.00 -0.11 6 6 -0.01 0.02 -0.08 -0.02 -0.15 -0.01 0.02 0.03 0.11 7 1 -0.05 0.30 0.22 0.27 -0.39 -0.13 -0.00 -0.18 -0.15 8 1 -0.01 0.06 0.20 -0.00 0.21 0.02 0.01 -0.04 -0.15 9 1 0.17 -0.46 -0.04 0.17 -0.11 -0.08 -0.20 0.49 0.08 10 1 0.00 0.09 -0.01 -0.04 0.31 0.03 0.03 -0.09 -0.03 11 6 0.01 -0.02 -0.08 -0.02 -0.15 0.01 -0.02 -0.03 0.11 12 1 0.01 -0.06 0.20 -0.00 0.21 -0.02 -0.01 0.04 -0.15 13 1 -0.17 0.46 -0.04 0.17 -0.11 0.08 0.20 -0.49 0.08 14 1 0.05 -0.30 0.22 0.27 -0.39 0.13 0.00 0.18 -0.15 15 1 -0.00 -0.09 -0.01 -0.04 0.31 -0.03 -0.03 0.09 -0.03 16 17 18 B A B Frequencies -- 1109.8432 1127.2234 1144.0065 Red. masses -- 1.9535 2.3428 3.6360 Frc consts -- 1.4177 1.7539 2.8037 IR Inten -- 0.0282 0.5785 197.3514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.15 0.11 0.18 -0.00 0.07 0.26 0.02 2 8 0.03 -0.01 -0.06 -0.03 -0.01 0.04 -0.05 -0.05 0.02 3 8 0.03 -0.01 0.06 0.03 0.01 0.04 -0.05 -0.05 -0.02 4 6 0.01 -0.01 -0.15 -0.11 -0.18 -0.00 0.07 0.26 -0.02 5 8 -0.03 0.01 0.00 -0.00 0.00 -0.08 -0.11 -0.17 0.00 6 6 -0.04 -0.01 0.11 0.01 0.09 -0.01 0.04 -0.09 0.00 7 1 0.11 -0.35 -0.20 -0.18 0.25 0.08 0.09 -0.20 -0.10 8 1 -0.04 0.23 -0.16 -0.00 -0.07 0.05 0.05 -0.15 -0.12 9 1 -0.04 0.41 0.01 -0.13 0.00 0.06 0.07 0.00 -0.03 10 1 0.01 -0.02 -0.18 -0.13 -0.54 -0.02 0.08 0.41 0.33 11 6 -0.04 -0.01 -0.11 -0.01 -0.09 -0.01 0.04 -0.09 -0.00 12 1 -0.04 0.23 0.16 0.00 0.07 0.05 0.05 -0.15 0.12 13 1 -0.04 0.41 -0.01 0.13 -0.00 0.06 0.07 0.00 0.03 14 1 0.11 -0.35 0.20 0.18 -0.25 0.08 0.09 -0.20 0.10 15 1 0.01 -0.02 0.18 0.13 0.54 -0.02 0.08 0.41 -0.33 19 20 21 A B A Frequencies -- 1160.2729 1167.0888 1179.9949 Red. masses -- 2.1013 2.2889 2.2529 Frc consts -- 1.6667 1.8369 1.8482 IR Inten -- 5.4800 34.2669 51.4329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.11 -0.06 0.17 -0.05 -0.01 -0.08 0.03 0.16 2 8 0.01 -0.00 0.01 -0.04 0.02 0.05 0.07 -0.00 -0.07 3 8 -0.01 0.00 0.01 -0.04 0.02 -0.05 -0.07 0.00 -0.07 4 6 0.12 -0.11 -0.06 0.17 -0.05 0.01 0.08 -0.03 0.16 5 8 -0.00 -0.00 0.04 -0.06 -0.03 0.00 -0.00 -0.00 -0.06 6 6 -0.13 0.02 0.04 -0.12 0.02 -0.02 -0.03 0.02 -0.09 7 1 0.17 -0.13 0.01 0.20 -0.02 0.10 0.02 0.23 0.18 8 1 -0.11 0.54 0.11 -0.10 0.48 0.20 -0.02 0.06 0.23 9 1 0.14 0.09 -0.07 0.22 -0.12 -0.11 0.11 -0.32 -0.05 10 1 0.12 -0.12 -0.16 0.18 0.03 0.03 0.09 -0.02 0.43 11 6 0.13 -0.02 0.04 -0.12 0.02 0.02 0.03 -0.02 -0.09 12 1 0.11 -0.54 0.11 -0.10 0.48 -0.20 0.02 -0.06 0.23 13 1 -0.14 -0.09 -0.07 0.22 -0.12 0.11 -0.11 0.32 -0.05 14 1 -0.17 0.13 0.01 0.20 -0.02 -0.10 -0.02 -0.23 0.18 15 1 -0.12 0.12 -0.16 0.18 0.03 -0.03 -0.09 0.02 0.43 22 23 24 B A B Frequencies -- 1358.1512 1396.6017 1405.4099 Red. masses -- 1.1484 1.2857 1.2639 Frc consts -- 1.2481 1.4775 1.4708 IR Inten -- 4.5005 28.0737 43.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.04 0.00 0.02 -0.10 -0.00 -0.08 0.03 2 8 -0.02 0.00 0.01 0.02 0.01 0.00 -0.01 0.01 0.01 3 8 -0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.01 4 6 -0.00 -0.01 -0.04 -0.00 -0.02 -0.10 -0.00 -0.08 -0.03 5 8 0.05 0.04 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.00 6 6 -0.00 -0.01 0.02 0.02 -0.02 0.03 0.05 -0.02 -0.01 7 1 -0.03 -0.02 -0.01 -0.12 0.02 -0.01 -0.18 0.17 0.08 8 1 -0.00 0.05 -0.04 0.02 0.09 -0.11 0.04 0.13 0.03 9 1 0.01 0.05 -0.00 -0.03 0.14 0.01 -0.17 0.19 0.03 10 1 0.01 -0.27 0.64 0.03 0.01 0.65 0.06 0.55 0.17 11 6 -0.00 -0.01 -0.02 -0.02 0.02 0.03 0.05 -0.02 0.01 12 1 -0.00 0.05 0.04 -0.02 -0.09 -0.11 0.04 0.13 -0.03 13 1 0.01 0.05 0.00 0.03 -0.14 0.01 -0.17 0.19 -0.03 14 1 -0.03 -0.02 0.01 0.12 -0.02 -0.01 -0.18 0.17 -0.08 15 1 0.01 -0.27 -0.64 -0.03 -0.01 0.65 0.06 0.55 -0.17 25 26 27 A B A Frequencies -- 1424.4195 1441.2776 1454.2198 Red. masses -- 1.2252 1.3862 1.5123 Frc consts -- 1.4647 1.6966 1.8842 IR Inten -- 2.9058 65.8962 2.3501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 0.01 -0.07 0.02 -0.00 0.12 -0.01 2 8 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 3 8 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 4 6 -0.01 -0.06 0.01 0.01 -0.07 -0.02 0.00 -0.12 -0.01 5 8 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 6 6 0.05 -0.06 -0.03 -0.02 0.10 0.03 0.01 0.09 0.02 7 1 -0.18 0.24 0.18 0.11 -0.23 -0.26 0.02 -0.14 -0.22 8 1 0.05 0.24 0.14 -0.02 -0.34 -0.12 -0.00 -0.24 -0.06 9 1 -0.23 0.26 0.01 0.13 -0.33 0.07 0.01 -0.25 0.10 10 1 0.01 0.39 -0.13 0.04 0.28 0.12 0.05 0.52 0.01 11 6 -0.05 0.06 -0.03 -0.02 0.10 -0.03 -0.01 -0.09 0.02 12 1 -0.05 -0.24 0.14 -0.02 -0.34 0.12 0.00 0.24 -0.06 13 1 0.23 -0.26 0.01 0.13 -0.33 -0.07 -0.01 0.25 0.10 14 1 0.18 -0.24 0.18 0.11 -0.23 0.26 -0.02 0.14 -0.22 15 1 -0.01 -0.39 -0.13 0.04 0.28 -0.12 -0.05 -0.52 0.01 28 29 30 B B A Frequencies -- 1513.7154 1515.4047 1515.9678 Red. masses -- 1.0440 1.0482 1.0545 Frc consts -- 1.4094 1.4182 1.4278 IR Inten -- 2.9037 5.9360 0.2127 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 0.02 0.03 0.00 2 8 -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 6 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 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 0.01 -0.03 -0.03 0.01 -0.02 -0.03 -0.00 0.01 7 1 0.08 -0.18 -0.19 0.43 0.03 0.24 0.19 0.17 0.30 8 1 0.02 0.05 0.44 -0.02 -0.32 0.22 -0.03 -0.24 -0.22 9 1 -0.43 -0.10 0.17 0.03 0.29 -0.10 0.36 0.25 -0.19 10 1 0.01 -0.05 0.02 -0.01 0.05 0.05 -0.01 0.11 -0.00 11 6 0.02 0.01 0.03 -0.03 0.01 0.02 0.03 0.00 0.01 12 1 0.02 0.05 -0.44 -0.02 -0.32 -0.22 0.03 0.24 -0.22 13 1 -0.43 -0.10 -0.17 0.03 0.29 0.10 -0.36 -0.25 -0.19 14 1 0.08 -0.18 0.19 0.43 0.03 -0.24 -0.19 -0.17 0.30 15 1 0.01 -0.05 -0.02 -0.01 0.05 -0.05 0.01 -0.11 -0.00 31 32 33 A A B Frequencies -- 1517.7240 3027.7708 3029.3497 Red. masses -- 1.0577 1.0853 1.0858 Frc consts -- 1.4354 5.8621 5.8707 IR Inten -- 2.5318 0.0921 137.6388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.06 -0.01 0.00 -0.06 0.01 -0.00 2 8 -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 6 -0.01 -0.00 -0.03 -0.06 0.01 0.00 -0.06 0.01 0.00 5 8 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.39 -0.10 0.07 -0.02 -0.03 0.03 -0.01 -0.02 0.02 8 1 -0.00 -0.23 0.42 -0.02 -0.00 -0.00 -0.04 -0.00 -0.00 9 1 -0.23 0.18 0.03 -0.01 -0.00 -0.04 -0.01 -0.00 -0.03 10 1 -0.00 -0.00 0.10 0.70 -0.05 -0.03 0.70 -0.05 -0.03 11 6 0.01 -0.01 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 12 1 0.00 0.23 0.42 0.02 0.00 -0.00 -0.04 -0.00 0.00 13 1 0.23 -0.18 0.03 0.01 0.00 -0.04 -0.01 -0.00 0.03 14 1 -0.39 0.10 0.07 0.02 0.03 0.03 -0.01 -0.02 -0.02 15 1 0.00 0.00 0.10 -0.70 0.05 -0.03 0.70 -0.05 0.03 34 35 36 B A B Frequencies -- 3071.6133 3071.8398 3146.1615 Red. masses -- 1.0347 1.0349 1.1030 Frc consts -- 5.7520 5.7538 6.4325 IR Inten -- 15.8672 0.4846 4.2550 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 0.00 2 8 -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 6 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 -0.01 0.03 0.01 -0.01 0.03 0.01 0.01 0.02 -0.06 7 1 -0.15 -0.30 0.28 -0.15 -0.30 0.28 -0.17 -0.36 0.31 8 1 0.38 -0.00 -0.00 0.38 -0.00 -0.00 -0.08 0.00 -0.01 9 1 -0.14 -0.08 -0.37 -0.14 -0.08 -0.37 0.17 0.10 0.44 10 1 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 11 6 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.01 0.02 0.06 12 1 0.38 -0.00 0.00 -0.38 0.00 -0.00 -0.08 0.00 0.01 13 1 -0.14 -0.08 0.37 0.14 0.08 -0.37 0.17 0.10 -0.44 14 1 -0.15 -0.30 -0.28 0.15 0.30 0.28 -0.17 -0.36 -0.31 15 1 -0.02 0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 37 38 39 A A B Frequencies -- 3146.2796 3157.8152 3158.0562 Red. masses -- 1.1028 1.1042 1.1041 Frc consts -- 6.4317 6.4872 6.4879 IR Inten -- 19.1763 0.3388 33.1528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 2 8 -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 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 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 0.01 0.02 -0.06 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 7 1 -0.17 -0.36 0.31 0.06 0.15 -0.14 0.06 0.15 -0.14 8 1 -0.08 0.00 -0.01 0.59 -0.01 -0.01 0.59 -0.01 -0.01 9 1 0.17 0.10 0.44 0.10 0.06 0.30 0.10 0.06 0.30 10 1 -0.01 0.00 0.00 0.05 -0.01 -0.00 0.06 -0.01 -0.00 11 6 -0.01 -0.02 -0.06 0.06 0.02 -0.01 -0.06 -0.02 0.01 12 1 0.08 -0.00 -0.01 -0.59 0.01 -0.01 0.59 -0.01 0.01 13 1 -0.17 -0.10 0.44 -0.10 -0.06 0.30 0.10 0.06 -0.30 14 1 0.17 0.36 0.31 -0.06 -0.15 -0.14 0.06 0.15 0.14 15 1 0.01 -0.00 0.00 -0.05 0.01 -0.00 0.06 -0.01 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 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 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 -- 301.194077 863.138181 1071.397832 X 0.058891 -0.000000 0.998264 Y 0.998264 -0.000000 -0.058891 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.28757 0.10035 0.08084 Rotational constants (GHZ): 5.99195 2.09091 1.68447 Zero-point vibrational energy 326133.8 (Joules/Mol) 77.94785 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.71 305.69 324.03 351.18 394.52 (Kelvin) 549.68 690.09 752.88 995.11 1021.95 1216.73 1265.01 1283.42 1314.33 1336.10 1596.82 1621.82 1645.97 1669.37 1679.18 1697.75 1954.08 2009.40 2022.07 2049.42 2073.68 2092.30 2177.90 2180.33 2181.14 2183.67 4356.29 4358.56 4419.37 4419.69 4526.62 4526.79 4543.39 4543.74 Zero-point correction= 0.124218 (Hartree/Particle) Thermal correction to Energy= 0.131294 Thermal correction to Enthalpy= 0.132238 Thermal correction to Gibbs Free Energy= 0.093841 Sum of electronic and zero-point Energies= -382.693291 Sum of electronic and thermal Energies= -382.686215 Sum of electronic and thermal Enthalpies= -382.685271 Sum of electronic and thermal Free Energies= -382.723668 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.388 25.606 80.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 25.746 Vibrational 80.611 19.645 15.232 Vibration 1 0.600 1.961 3.814 Vibration 2 0.643 1.822 2.022 Vibration 3 0.650 1.803 1.917 Vibration 4 0.659 1.773 1.773 Vibration 5 0.677 1.721 1.570 Vibration 6 0.752 1.508 1.031 Vibration 7 0.836 1.295 0.711 Vibration 8 0.878 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.686071D-43 -43.163631 -99.387933 Total V=0 0.938728D+14 13.972540 32.172962 Vib (Bot) 0.174106D-55 -55.759186 -128.390270 Vib (Bot) 1 0.247388D+01 0.393378 0.905787 Vib (Bot) 2 0.933904D+00 -0.029698 -0.068382 Vib (Bot) 3 0.876372D+00 -0.057311 -0.131964 Vib (Bot) 4 0.801823D+00 -0.095922 -0.220868 Vib (Bot) 5 0.703290D+00 -0.152865 -0.351985 Vib (Bot) 6 0.472579D+00 -0.325526 -0.749550 Vib (Bot) 7 0.348806D+00 -0.457416 -1.053239 Vib (Bot) 8 0.307539D+00 -0.512100 -1.179154 Vib (V=0) 0.238224D+02 1.376985 3.170626 Vib (V=0) 1 0.302390D+01 0.480567 1.106547 Vib (V=0) 2 0.155933D+01 0.192937 0.444255 Vib (V=0) 3 0.150897D+01 0.178682 0.411430 Vib (V=0) 4 0.144494D+01 0.159851 0.368071 Vib (V=0) 5 0.136291D+01 0.134468 0.309624 Vib (V=0) 6 0.118799D+01 0.074813 0.172263 Vib (V=0) 7 0.110964D+01 0.045184 0.104039 Vib (V=0) 8 0.108701D+01 0.036233 0.083430 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.944614D+05 4.975254 11.455947 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097085 -0.000015050 -0.000046127 2 8 0.000025550 0.000050320 0.000081498 3 8 -0.000041603 -0.000089776 0.000006029 4 6 -0.000080137 0.000056706 -0.000046282 5 8 -0.000005379 -0.000013221 0.000029328 6 6 0.000022978 -0.000006176 -0.000013268 7 1 -0.000008233 0.000003765 -0.000004303 8 1 -0.000004410 -0.000003550 -0.000001229 9 1 0.000000941 -0.000000390 0.000002971 10 1 -0.000000791 0.000003870 0.000001515 11 6 -0.000018619 0.000016890 -0.000010499 12 1 0.000004060 0.000002690 0.000003137 13 1 -0.000001823 -0.000001778 0.000001838 14 1 0.000009564 -0.000000492 -0.000002957 15 1 0.000000816 -0.000003808 -0.000001651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097085 RMS 0.000032002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058919 RMS 0.000018708 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00216 0.00224 0.00360 0.02218 0.04361 Eigenvalues --- 0.04465 0.04536 0.04569 0.04571 0.05399 Eigenvalues --- 0.07119 0.07351 0.09421 0.09519 0.11343 Eigenvalues --- 0.12151 0.13037 0.13044 0.15145 0.15206 Eigenvalues --- 0.15957 0.17567 0.19340 0.22709 0.23587 Eigenvalues --- 0.24803 0.29646 0.30747 0.30900 0.33277 Eigenvalues --- 0.33437 0.34320 0.34452 0.34612 0.34628 Eigenvalues --- 0.35170 0.35204 0.36331 0.38109 Angle between quadratic step and forces= 58.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020498 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.03D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68897 0.00006 0.00000 0.00022 0.00022 2.68919 R2 2.69126 -0.00006 0.00000 -0.00017 -0.00017 2.69109 R3 2.85923 0.00001 0.00000 0.00006 0.00006 2.85929 R4 2.07805 0.00000 0.00000 -0.00001 -0.00001 2.07804 R5 2.75706 -0.00005 0.00000 -0.00014 -0.00014 2.75692 R6 2.68897 0.00006 0.00000 0.00022 0.00022 2.68919 R7 2.69126 -0.00006 0.00000 -0.00017 -0.00017 2.69109 R8 2.85923 0.00001 0.00000 0.00006 0.00006 2.85929 R9 2.07805 0.00000 0.00000 -0.00001 -0.00001 2.07804 R10 2.06826 -0.00001 0.00000 -0.00002 -0.00002 2.06824 R11 2.06580 0.00000 0.00000 0.00001 0.00001 2.06580 R12 2.06724 -0.00000 0.00000 -0.00001 -0.00001 2.06724 R13 2.06580 0.00000 0.00000 0.00001 0.00001 2.06580 R14 2.06724 -0.00000 0.00000 -0.00001 -0.00001 2.06724 R15 2.06826 -0.00001 0.00000 -0.00002 -0.00002 2.06824 A1 1.83086 0.00002 0.00000 -0.00006 -0.00006 1.83080 A2 1.90045 -0.00001 0.00000 -0.00002 -0.00002 1.90043 A3 1.91278 0.00000 0.00000 -0.00005 -0.00005 1.91273 A4 1.95464 -0.00003 0.00000 -0.00011 -0.00011 1.95453 A5 1.89861 0.00002 0.00000 0.00013 0.00013 1.89874 A6 1.96175 0.00001 0.00000 0.00009 0.00009 1.96185 A7 1.75218 -0.00003 0.00000 -0.00025 -0.00025 1.75193 A8 1.75218 -0.00003 0.00000 -0.00025 -0.00025 1.75193 A9 1.83086 0.00002 0.00000 -0.00006 -0.00006 1.83080 A10 1.90045 -0.00001 0.00000 -0.00002 -0.00002 1.90043 A11 1.91278 0.00000 0.00000 -0.00005 -0.00005 1.91273 A12 1.95464 -0.00003 0.00000 -0.00011 -0.00011 1.95453 A13 1.89861 0.00002 0.00000 0.00013 0.00013 1.89874 A14 1.96175 0.00001 0.00000 0.00009 0.00009 1.96185 A15 1.85080 -0.00001 0.00000 -0.00006 -0.00006 1.85074 A16 1.92618 -0.00001 0.00000 -0.00002 -0.00002 1.92616 A17 1.91862 -0.00001 0.00000 -0.00007 -0.00007 1.91855 A18 1.90894 0.00000 0.00000 0.00002 0.00002 1.90896 A19 1.91044 0.00001 0.00000 0.00006 0.00006 1.91049 A20 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A21 1.90374 0.00000 0.00000 0.00002 0.00002 1.90376 A22 1.91862 -0.00001 0.00000 -0.00007 -0.00007 1.91855 A23 1.90894 0.00000 0.00000 0.00002 0.00002 1.90896 A24 1.92618 -0.00001 0.00000 -0.00002 -0.00002 1.92616 A25 1.90374 0.00000 0.00000 0.00002 0.00002 1.90376 A26 1.91044 0.00001 0.00000 0.00006 0.00006 1.91049 A27 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 D1 -0.68042 -0.00004 0.00000 -0.00056 -0.00056 -0.68098 D2 -2.77553 -0.00000 0.00000 -0.00038 -0.00038 -2.77591 D3 1.35532 -0.00001 0.00000 -0.00045 -0.00045 1.35487 D4 0.26772 0.00001 0.00000 0.00020 0.00020 0.26791 D5 2.32638 -0.00001 0.00000 0.00008 0.00008 2.32645 D6 -1.77774 -0.00001 0.00000 0.00022 0.00022 -1.77753 D7 1.00842 -0.00000 0.00000 -0.00021 -0.00021 1.00821 D8 3.09820 -0.00000 0.00000 -0.00022 -0.00022 3.09799 D9 -1.10053 -0.00000 0.00000 -0.00022 -0.00022 -1.10075 D10 -1.00830 -0.00000 0.00000 -0.00006 -0.00006 -1.00837 D11 1.08149 0.00000 0.00000 -0.00007 -0.00007 1.08142 D12 -3.11725 -0.00000 0.00000 -0.00007 -0.00007 -3.11732 D13 3.13122 -0.00000 0.00000 -0.00023 -0.00023 3.13099 D14 -1.06218 0.00000 0.00000 -0.00023 -0.00023 -1.06241 D15 1.02227 0.00000 0.00000 -0.00024 -0.00024 1.02203 D16 0.83468 0.00001 0.00000 0.00057 0.00057 0.83526 D17 -0.68042 -0.00004 0.00000 -0.00056 -0.00056 -0.68098 D18 -2.77553 -0.00000 0.00000 -0.00038 -0.00038 -2.77591 D19 1.35532 -0.00001 0.00000 -0.00045 -0.00045 1.35487 D20 0.26772 0.00001 0.00000 0.00020 0.00020 0.26791 D21 2.32638 -0.00001 0.00000 0.00008 0.00008 2.32645 D22 -1.77774 -0.00001 0.00000 0.00022 0.00022 -1.77753 D23 -1.10053 -0.00000 0.00000 -0.00022 -0.00022 -1.10075 D24 1.00842 -0.00000 0.00000 -0.00021 -0.00021 1.00821 D25 3.09820 -0.00000 0.00000 -0.00022 -0.00022 3.09799 D26 -3.11725 -0.00000 0.00000 -0.00007 -0.00007 -3.11732 D27 -1.00830 -0.00000 0.00000 -0.00006 -0.00006 -1.00837 D28 1.08149 0.00000 0.00000 -0.00007 -0.00007 1.08142 D29 1.02227 0.00000 0.00000 -0.00024 -0.00024 1.02203 D30 3.13122 -0.00000 0.00000 -0.00023 -0.00023 3.13099 D31 -1.06218 0.00000 0.00000 -0.00023 -0.00023 -1.06241 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-7.014976D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4229 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4242 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.513 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.459 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4229 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.4242 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.513 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0939 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0932 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0939 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.9006 -DE/DX = 0.0 ! ! A2 A(2,1,11) 108.8879 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.5943 -DE/DX = 0.0 ! ! A4 A(5,1,11) 111.9927 -DE/DX = 0.0 ! ! A5 A(5,1,15) 108.7821 -DE/DX = 0.0 ! ! A6 A(11,1,15) 112.4003 -DE/DX = 0.0 ! ! A7 A(1,2,3) 100.3923 -DE/DX = 0.0 ! ! A8 A(2,3,4) 100.3923 -DE/DX = 0.0 ! ! A9 A(3,4,5) 104.9006 -DE/DX = 0.0 ! ! A10 A(3,4,6) 108.8879 -DE/DX = 0.0 ! ! A11 A(3,4,10) 109.5943 -DE/DX = 0.0 ! ! A12 A(5,4,6) 111.9927 -DE/DX = 0.0 ! ! A13 A(5,4,10) 108.7821 -DE/DX = 0.0 ! ! A14 A(6,4,10) 112.4003 -DE/DX = 0.0 ! ! A15 A(1,5,4) 106.0429 -DE/DX = 0.0 ! ! A16 A(4,6,7) 110.3619 -DE/DX = 0.0 ! ! A17 A(4,6,8) 109.9286 -DE/DX = 0.0 ! ! A18 A(4,6,9) 109.3742 -DE/DX = 0.0 ! ! A19 A(7,6,8) 109.4601 -DE/DX = 0.0 ! ! A20 A(7,6,9) 108.6111 -DE/DX = 0.0 ! ! A21 A(8,6,9) 109.0762 -DE/DX = 0.0 ! ! A22 A(1,11,12) 109.9286 -DE/DX = 0.0 ! ! A23 A(1,11,13) 109.3742 -DE/DX = 0.0 ! ! A24 A(1,11,14) 110.3619 -DE/DX = 0.0 ! ! A25 A(12,11,13) 109.0762 -DE/DX = 0.0 ! ! A26 A(12,11,14) 109.4601 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6111 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -38.9854 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -159.0261 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 77.654 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 15.339 -DE/DX = 0.0 ! ! D5 D(11,1,5,4) 133.2915 -DE/DX = 0.0 ! ! D6 D(15,1,5,4) -101.8572 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 57.778 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 177.514 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -63.0559 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) -57.7715 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) 61.9646 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -178.6054 -DE/DX = 0.0 ! ! D13 D(15,1,11,12) 179.4054 -DE/DX = 0.0 ! ! D14 D(15,1,11,13) -60.8585 -DE/DX = 0.0 ! ! D15 D(15,1,11,14) 58.5715 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 47.8239 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -38.9854 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -159.0261 -DE/DX = 0.0 ! ! D19 D(2,3,4,10) 77.654 -DE/DX = 0.0 ! ! D20 D(3,4,5,1) 15.339 -DE/DX = 0.0 ! ! D21 D(6,4,5,1) 133.2915 -DE/DX = 0.0 ! ! D22 D(10,4,5,1) -101.8572 -DE/DX = 0.0 ! ! D23 D(3,4,6,7) -63.0559 -DE/DX = 0.0 ! ! D24 D(3,4,6,8) 57.778 -DE/DX = 0.0 ! ! D25 D(3,4,6,9) 177.514 -DE/DX = 0.0 ! ! D26 D(5,4,6,7) -178.6054 -DE/DX = 0.0 ! ! D27 D(5,4,6,8) -57.7715 -DE/DX = 0.0 ! ! D28 D(5,4,6,9) 61.9646 -DE/DX = 0.0 ! ! D29 D(10,4,6,7) 58.5715 -DE/DX = 0.0 ! ! D30 D(10,4,6,8) 179.4054 -DE/DX = 0.0 ! ! D31 D(10,4,6,9) -60.8585 -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 0.543916D+00 0.138250D+01 0.461151D+01 x 0.896942D-01 0.227980D+00 0.760459D+00 y 0.220467D+00 0.560370D+00 0.186919D+01 z -0.489074D+00 -0.124310D+01 -0.414655D+01 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 0.525689D+02 0.778991D+01 0.866745D+01 aniso 0.231784D+02 0.343468D+01 0.382160D+01 xx 0.651871D+02 0.965973D+01 0.107479D+02 yx 0.478811D+01 0.709525D+00 0.789453D+00 yy 0.459794D+02 0.681344D+01 0.758097D+01 zx 0.589170D+01 0.873060D+00 0.971411D+00 zy 0.139599D+01 0.206864D+00 0.230167D+00 zz 0.465403D+02 0.689657D+01 0.767347D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 8 0.44342259 -1.08992437 -2.41784605 8 3.19844185 -1.19606924 -2.41784605 6 3.64186444 -2.28599361 0.00000000 8 1.82093222 -1.14299681 1.61883478 6 6.31843804 -1.68769644 0.80820297 1 7.67344037 -2.55042059 -0.49463069 1 6.60308147 0.35811453 0.84208317 1 6.64889691 -2.44726941 2.70223160 1 3.27688467 -4.33019329 -0.07951922 6 -2.67657360 -0.59829718 0.80820297 1 -2.96121702 -2.64410814 0.84208317 1 -3.00703246 0.16127580 2.70223160 1 -4.03157593 0.26442698 -0.49463069 1 0.36497978 2.04419967 -0.07951922 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.543916D+00 0.138250D+01 0.461151D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.543916D+00 0.138250D+01 0.461151D+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 0.525689D+02 0.778991D+01 0.866745D+01 aniso 0.231784D+02 0.343468D+01 0.382160D+01 xx 0.662231D+02 0.981325D+01 0.109187D+02 yx -0.619845D+01 -0.918516D+00 -0.102199D+01 yy 0.466531D+02 0.691328D+01 0.769206D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.448305D+02 0.664320D+01 0.739156D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\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 ozonide of trans 2-butene C2\\0,1\C,0.,0.,0.\O,0.,0., 1.422939539\O,1.4350415435,-0.0000000002,1.6861200025\C,1.8570219421,1 .0372198595,0.8081311429\O,1.0697764885,0.8658379068,-0.3662115358\C,3 .3347927503,0.87150777,0.5288078813\H,3.911804419,0.9838637017,1.45201 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THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 6 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 16:11:06 2020.