Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514259/Gau-21298.inp" -scrdir="/scratch/webmo-13362/514259/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21299. 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 31-Aug-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; --------------------------------- C6H12O2 n-butyl acetate (100°) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 4 D2 0 C 5 B5 4 A4 3 D3 0 C 4 B6 3 A5 6 D4 0 C 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 7 D6 0 H 8 B9 2 A8 9 D7 0 H 8 B10 2 A9 9 D8 0 H 4 B11 3 A10 7 D9 0 H 4 B12 3 A11 7 D10 0 H 7 B13 4 A12 6 D11 0 H 7 B14 4 A13 6 D12 0 H 6 B15 5 A14 7 D13 0 H 6 B16 5 A15 7 D14 0 H 5 B17 6 A16 17 D15 0 H 5 B18 6 A17 18 D16 0 H 5 B19 6 A18 18 D17 0 Variables: B1 1.20361 B2 1.38028 B3 1.43731 B4 6.94602 B5 1.53218 B6 1.52163 B7 1.51239 B8 1.09094 B9 1.09624 B10 1.09536 B11 1.10093 B12 1.09877 B13 1.0973 B14 1.09788 B15 1.09931 B16 1.09901 B17 1.09561 B18 1.09668 B19 1.09656 A1 121.31299 A2 116.94709 A3 49.04559 A4 21.16077 A5 108.13402 A6 124.76088 A7 110.24578 A8 108.89938 A9 111.19672 A10 110.22062 A11 109.16133 A12 108.44564 A13 108.66126 A14 109.38793 A15 109.39843 A16 111.26203 A17 111.17451 A18 111.13876 D1 100.80001 D2 14.45118 D3 179.4742 D4 -0.52012 D5 -175.13226 D6 158.33799 D7 120.27611 D8 -122.11261 D9 -120.91363 D10 120.64298 D11 -122.14754 D12 122.24141 D13 122.10225 D14 -122.00255 D15 57.97069 D16 120.10522 D17 -120.08491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 estimate D2E/DX2 ! ! R2 R(2,3) 1.3803 estimate D2E/DX2 ! ! R3 R(2,8) 1.5124 estimate D2E/DX2 ! ! R4 R(3,4) 1.4373 estimate D2E/DX2 ! ! R5 R(4,7) 1.5216 estimate D2E/DX2 ! ! R6 R(4,12) 1.1009 estimate D2E/DX2 ! ! R7 R(4,13) 1.0988 estimate D2E/DX2 ! ! R8 R(5,6) 1.5322 estimate D2E/DX2 ! ! R9 R(5,18) 1.0956 estimate D2E/DX2 ! ! R10 R(5,19) 1.0967 estimate D2E/DX2 ! ! R11 R(5,20) 1.0966 estimate D2E/DX2 ! ! R12 R(6,7) 1.5343 estimate D2E/DX2 ! ! R13 R(6,16) 1.0993 estimate D2E/DX2 ! ! R14 R(6,17) 1.099 estimate D2E/DX2 ! ! R15 R(7,14) 1.0973 estimate D2E/DX2 ! ! R16 R(7,15) 1.0979 estimate D2E/DX2 ! ! R17 R(8,9) 1.0909 estimate D2E/DX2 ! ! R18 R(8,10) 1.0962 estimate D2E/DX2 ! ! R19 R(8,11) 1.0954 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.313 estimate D2E/DX2 ! ! A2 A(1,2,8) 124.7609 estimate D2E/DX2 ! ! A3 A(3,2,8) 113.7675 estimate D2E/DX2 ! ! A4 A(2,3,4) 116.9471 estimate D2E/DX2 ! ! A5 A(3,4,7) 108.134 estimate D2E/DX2 ! ! A6 A(3,4,12) 110.2206 estimate D2E/DX2 ! ! A7 A(3,4,13) 109.1613 estimate D2E/DX2 ! ! A8 A(7,4,12) 110.5217 estimate D2E/DX2 ! ! A9 A(7,4,13) 110.8166 estimate D2E/DX2 ! ! A10 A(12,4,13) 107.9825 estimate D2E/DX2 ! ! A11 A(6,5,18) 111.262 estimate D2E/DX2 ! ! A12 A(6,5,19) 111.1745 estimate D2E/DX2 ! ! A13 A(6,5,20) 111.1388 estimate D2E/DX2 ! ! A14 A(18,5,19) 107.7522 estimate D2E/DX2 ! ! A15 A(18,5,20) 107.7552 estimate D2E/DX2 ! ! A16 A(19,5,20) 107.584 estimate D2E/DX2 ! ! A17 A(5,6,7) 112.7257 estimate D2E/DX2 ! ! A18 A(5,6,16) 109.3879 estimate D2E/DX2 ! ! A19 A(5,6,17) 109.3984 estimate D2E/DX2 ! ! A20 A(7,6,16) 109.5199 estimate D2E/DX2 ! ! A21 A(7,6,17) 109.436 estimate D2E/DX2 ! ! A22 A(16,6,17) 106.1598 estimate D2E/DX2 ! ! A23 A(4,7,6) 112.5883 estimate D2E/DX2 ! ! A24 A(4,7,14) 108.4456 estimate D2E/DX2 ! ! A25 A(4,7,15) 108.6613 estimate D2E/DX2 ! ! A26 A(6,7,14) 110.1519 estimate D2E/DX2 ! ! A27 A(6,7,15) 110.1063 estimate D2E/DX2 ! ! A28 A(14,7,15) 106.6936 estimate D2E/DX2 ! ! A29 A(2,8,9) 110.2458 estimate D2E/DX2 ! ! A30 A(2,8,10) 108.8994 estimate D2E/DX2 ! ! A31 A(2,8,11) 111.1967 estimate D2E/DX2 ! ! A32 A(9,8,10) 109.5987 estimate D2E/DX2 ! ! A33 A(9,8,11) 109.8695 estimate D2E/DX2 ! ! A34 A(10,8,11) 106.9599 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 100.8 estimate D2E/DX2 ! ! D2 D(8,2,3,4) -83.5686 estimate D2E/DX2 ! ! D3 D(1,2,8,9) -8.5669 estimate D2E/DX2 ! ! D4 D(1,2,8,10) 111.7092 estimate D2E/DX2 ! ! D5 D(1,2,8,11) -130.6796 estimate D2E/DX2 ! ! D6 D(3,2,8,9) 175.9764 estimate D2E/DX2 ! ! D7 D(3,2,8,10) -63.7474 estimate D2E/DX2 ! ! D8 D(3,2,8,11) 53.8638 estimate D2E/DX2 ! ! D9 D(2,3,4,7) -179.6313 estimate D2E/DX2 ! ! D10 D(2,3,4,12) 59.4551 estimate D2E/DX2 ! ! D11 D(2,3,4,13) -58.9883 estimate D2E/DX2 ! ! D12 D(3,4,7,6) 179.4253 estimate D2E/DX2 ! ! D13 D(3,4,7,14) 57.2777 estimate D2E/DX2 ! ! D14 D(3,4,7,15) -58.3333 estimate D2E/DX2 ! ! D15 D(12,4,7,6) -59.8485 estimate D2E/DX2 ! ! D16 D(12,4,7,14) 178.004 estimate D2E/DX2 ! ! D17 D(12,4,7,15) 62.3929 estimate D2E/DX2 ! ! D18 D(13,4,7,6) 59.82 estimate D2E/DX2 ! ! D19 D(13,4,7,14) -62.3275 estimate D2E/DX2 ! ! D20 D(13,4,7,15) -177.9386 estimate D2E/DX2 ! ! D21 D(18,5,6,7) 179.9732 estimate D2E/DX2 ! ! D22 D(18,5,6,16) -57.9245 estimate D2E/DX2 ! ! D23 D(18,5,6,17) 57.9707 estimate D2E/DX2 ! ! D24 D(19,5,6,7) -59.9215 estimate D2E/DX2 ! ! D25 D(19,5,6,16) 62.1807 estimate D2E/DX2 ! ! D26 D(19,5,6,17) 178.0759 estimate D2E/DX2 ! ! D27 D(20,5,6,7) 59.8883 estimate D2E/DX2 ! ! D28 D(20,5,6,16) -178.0094 estimate D2E/DX2 ! ! D29 D(20,5,6,17) -62.1142 estimate D2E/DX2 ! ! D30 D(5,6,7,4) -179.8631 estimate D2E/DX2 ! ! D31 D(5,6,7,14) -58.6843 estimate D2E/DX2 ! ! D32 D(5,6,7,15) 58.7145 estimate D2E/DX2 ! ! D33 D(16,6,7,4) 58.1091 estimate D2E/DX2 ! ! D34 D(16,6,7,14) 179.2878 estimate D2E/DX2 ! ! D35 D(16,6,7,15) -63.3133 estimate D2E/DX2 ! ! D36 D(17,6,7,4) -57.8817 estimate D2E/DX2 ! ! D37 D(17,6,7,14) 63.297 estimate D2E/DX2 ! ! D38 D(17,6,7,15) -179.3041 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= 101 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.203612 3 8 0 1.179228 0.000000 1.920960 4 6 0 1.610923 1.258564 2.464586 5 6 0 4.808998 2.095825 4.552826 6 6 0 3.485992 2.320462 3.813398 7 6 0 2.922993 1.031320 3.200915 8 6 0 -1.238005 -0.105432 2.065905 9 1 0 -2.134952 -0.028795 1.449652 10 1 0 -1.228958 -1.071725 2.583522 11 1 0 -1.249751 0.670857 2.838599 12 1 0 0.847986 1.658754 3.150020 13 1 0 1.742516 1.979081 1.645535 14 1 0 3.645958 0.600084 2.497045 15 1 0 2.760182 0.280584 3.985286 16 1 0 2.748904 2.750184 4.506592 17 1 0 3.632926 3.067907 3.021208 18 1 0 5.189243 3.030474 4.979686 19 1 0 4.687319 1.378571 5.373468 20 1 0 5.577000 1.699696 3.877769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203612 0.000000 3 O 2.254033 1.380278 0.000000 4 C 3.202068 2.401897 1.437314 0.000000 5 C 6.946018 6.223840 4.949185 3.910171 0.000000 6 C 5.663805 4.934335 3.779818 2.542204 1.532176 7 C 4.455711 3.687374 2.396376 1.521626 2.553009 8 C 2.410754 1.512389 2.423869 3.183681 6.899026 9 H 2.580764 2.149276 3.347649 4.088884 7.896971 10 H 3.055081 2.136138 2.717894 3.675503 7.097074 11 H 3.173259 2.164511 2.681800 2.944273 6.455815 12 H 3.659668 2.694262 2.090879 1.100929 4.224750 13 H 3.108200 2.673653 2.076033 1.098775 4.227208 14 H 4.459635 3.914854 2.603216 2.139163 2.795736 15 H 4.855907 3.928745 2.615260 2.142374 2.795505 16 H 5.952257 5.101928 4.088140 2.773035 2.162016 17 H 5.633640 5.090566 4.079612 2.769846 2.161930 18 H 7.804440 7.097235 5.883859 4.719085 1.095611 19 H 7.262615 6.423326 5.111455 4.235588 1.096683 20 H 7.002070 6.414281 5.104749 4.233373 1.096561 6 7 8 9 10 6 C 0.000000 7 C 1.534272 0.000000 8 C 5.590602 4.460308 0.000000 9 H 6.534624 5.456516 1.090942 0.000000 10 H 5.937195 4.694962 1.096235 1.787229 0.000000 11 H 5.108687 4.203926 1.095363 1.789489 1.761275 12 H 2.799464 2.168390 2.939220 3.825832 3.477087 13 H 2.802834 2.170480 3.661340 4.370892 4.360837 14 H 2.172113 1.097304 4.953456 5.908591 5.154342 15 H 2.171968 1.097884 4.451800 5.521548 4.439248 16 H 1.099308 2.165547 5.477859 6.396848 5.841967 17 H 1.099012 2.164252 5.891405 6.732590 6.400472 18 H 2.182982 3.506641 7.722276 8.687008 7.985170 19 H 2.182697 2.820180 6.946344 7.995023 6.984990 20 H 2.182157 2.819328 7.279122 8.267868 7.461696 11 12 13 14 15 11 H 0.000000 12 H 2.339535 0.000000 13 H 3.476854 1.779401 0.000000 14 H 4.908119 3.061994 2.499959 0.000000 15 H 4.188886 2.500703 3.065121 1.761120 0.000000 16 H 4.805730 2.577789 3.129388 3.076673 2.524047 17 H 5.442400 3.123811 2.579083 2.522909 3.075759 18 H 7.184197 4.906710 4.909370 3.801583 3.801455 19 H 6.494245 4.445526 4.788524 3.156625 2.616578 20 H 6.981612 4.784858 4.445693 2.616193 3.155931 16 17 18 19 20 16 H 0.000000 17 H 1.757501 0.000000 18 H 2.501526 2.501831 0.000000 19 H 2.527894 3.082000 1.770812 0.000000 20 H 3.081732 2.526880 1.770748 1.769681 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.858851 -1.189423 0.218887 2 6 0 2.249691 -0.189678 -0.060606 3 8 0 0.961102 -0.248518 -0.551769 4 6 0 -0.102855 0.017410 0.377290 5 6 0 -3.969149 0.012394 -0.206820 6 6 0 -2.636856 0.142364 0.538612 7 6 0 -1.424062 -0.109174 -0.366843 8 6 0 2.822638 1.209348 -0.018433 9 1 0 3.811109 1.198734 0.443051 10 1 0 2.899066 1.592771 -1.042580 11 1 0 2.163226 1.891023 0.529577 12 1 0 0.005953 1.027500 0.801466 13 1 0 -0.049229 -0.705025 1.203436 14 1 0 -1.481067 -1.113719 -0.804698 15 1 0 -1.424830 0.600490 -1.204534 16 1 0 -2.562824 1.145818 0.981420 17 1 0 -2.618495 -0.565120 1.379419 18 1 0 -4.817811 0.195988 0.461334 19 1 0 -4.032527 0.730788 -1.033020 20 1 0 -4.088635 -0.991713 -0.631010 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4040024 0.6986442 0.6688795 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2946752806 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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) = -386.313955748 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0094 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16508 -19.14215 -10.31813 -10.24815 -10.19883 Alpha occ. eigenvalues -- -10.19145 -10.18894 -10.18012 -1.08512 -1.01300 Alpha occ. eigenvalues -- -0.80468 -0.75424 -0.72807 -0.64592 -0.59080 Alpha occ. eigenvalues -- -0.56181 -0.49780 -0.48973 -0.47080 -0.45683 Alpha occ. eigenvalues -- -0.43266 -0.42786 -0.41646 -0.40273 -0.38357 Alpha occ. eigenvalues -- -0.37029 -0.34725 -0.34402 -0.33535 -0.33400 Alpha occ. eigenvalues -- -0.28315 -0.26617 Alpha virt. eigenvalues -- -0.00622 0.08068 0.08795 0.11819 0.12018 Alpha virt. eigenvalues -- 0.13899 0.14439 0.15161 0.15901 0.17258 Alpha virt. eigenvalues -- 0.18148 0.18771 0.19497 0.20714 0.21627 Alpha virt. eigenvalues -- 0.23972 0.25395 0.27363 0.32041 0.34961 Alpha virt. eigenvalues -- 0.48198 0.50492 0.52054 0.54265 0.54547 Alpha virt. eigenvalues -- 0.55868 0.56999 0.58158 0.60016 0.62179 Alpha virt. eigenvalues -- 0.62592 0.66737 0.68469 0.68836 0.70229 Alpha virt. eigenvalues -- 0.74356 0.79852 0.81431 0.82977 0.83887 Alpha virt. eigenvalues -- 0.85398 0.85825 0.89517 0.89849 0.90440 Alpha virt. eigenvalues -- 0.91319 0.91826 0.93440 0.94351 0.96775 Alpha virt. eigenvalues -- 0.98177 0.99240 1.03385 1.05622 1.08852 Alpha virt. eigenvalues -- 1.13035 1.17528 1.20069 1.31342 1.36820 Alpha virt. eigenvalues -- 1.38415 1.39964 1.43550 1.44584 1.51436 Alpha virt. eigenvalues -- 1.57093 1.61687 1.68734 1.75068 1.77048 Alpha virt. eigenvalues -- 1.77551 1.80217 1.82708 1.86819 1.87327 Alpha virt. eigenvalues -- 1.90843 1.91277 1.93639 1.94188 1.99495 Alpha virt. eigenvalues -- 2.00484 2.01764 2.06357 2.08125 2.13125 Alpha virt. eigenvalues -- 2.18179 2.20422 2.25586 2.26345 2.29762 Alpha virt. eigenvalues -- 2.34558 2.38963 2.39411 2.41187 2.49387 Alpha virt. eigenvalues -- 2.55558 2.62768 2.63734 2.70031 2.77449 Alpha virt. eigenvalues -- 2.89201 2.94396 2.96963 3.07777 3.92928 Alpha virt. eigenvalues -- 4.09522 4.13220 4.19358 4.25981 4.36848 Alpha virt. eigenvalues -- 4.46515 4.53054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.953339 0.609693 -0.080996 -0.001403 -0.000000 0.000002 2 C 0.609693 4.333279 0.235276 -0.010778 0.000000 -0.000034 3 O -0.080996 0.235276 8.317368 0.216713 -0.000038 0.002321 4 C -0.001403 -0.010778 0.216713 4.839508 0.003304 -0.035295 5 C -0.000000 0.000000 -0.000038 0.003304 5.052223 0.375539 6 C 0.000002 -0.000034 0.002321 -0.035295 0.375539 4.972551 7 C -0.000079 0.001589 -0.040162 0.387298 -0.040047 0.359770 8 C -0.089919 0.328658 -0.105028 -0.003866 -0.000000 0.000017 9 H 0.004670 -0.020813 0.003718 0.000013 0.000000 -0.000000 10 H 0.000367 -0.021711 0.002225 -0.000003 -0.000000 -0.000000 11 H 0.001872 -0.019553 0.001012 0.000714 0.000000 -0.000002 12 H -0.000522 -0.004316 -0.042211 0.351505 -0.000075 -0.000227 13 H 0.003995 -0.001816 -0.041592 0.364709 -0.000082 -0.000343 14 H -0.000012 0.000089 0.002974 -0.037196 -0.003122 -0.034610 15 H 0.000003 -0.000026 0.002821 -0.036948 -0.003231 -0.035359 16 H -0.000000 0.000003 -0.000013 -0.004043 -0.037611 0.376092 17 H -0.000000 -0.000001 -0.000011 -0.003759 -0.037326 0.377314 18 H 0.000000 -0.000000 0.000000 -0.000126 0.373596 -0.028083 19 H -0.000000 0.000000 -0.000000 0.000036 0.378615 -0.034966 20 H 0.000000 0.000000 -0.000000 0.000039 0.379158 -0.034861 7 8 9 10 11 12 1 O -0.000079 -0.089919 0.004670 0.000367 0.001872 -0.000522 2 C 0.001589 0.328658 -0.020813 -0.021711 -0.019553 -0.004316 3 O -0.040162 -0.105028 0.003718 0.002225 0.001012 -0.042211 4 C 0.387298 -0.003866 0.000013 -0.000003 0.000714 0.351505 5 C -0.040047 -0.000000 0.000000 -0.000000 0.000000 -0.000075 6 C 0.359770 0.000017 -0.000000 -0.000000 -0.000002 -0.000227 7 C 5.018331 -0.000203 0.000002 -0.000025 -0.000020 -0.038511 8 C -0.000203 5.329801 0.350330 0.359087 0.350440 0.004916 9 H 0.000002 0.350330 0.525894 -0.021754 -0.024261 -0.000373 10 H -0.000025 0.359087 -0.021754 0.518531 -0.025067 0.000107 11 H -0.000020 0.350440 -0.024261 -0.025067 0.541629 0.003632 12 H -0.038511 0.004916 -0.000373 0.000107 0.003632 0.652841 13 H -0.039295 0.000050 0.000057 0.000011 -0.000173 -0.056529 14 H 0.372714 0.000013 -0.000000 0.000002 0.000001 0.006391 15 H 0.369812 0.000007 0.000001 0.000004 0.000015 -0.007765 16 H -0.040086 -0.000002 0.000000 0.000000 -0.000003 0.005131 17 H -0.039951 -0.000000 0.000000 0.000000 0.000000 -0.000635 18 H 0.003915 0.000000 -0.000000 0.000000 0.000000 0.000005 19 H -0.004426 -0.000000 -0.000000 0.000000 0.000000 0.000005 20 H -0.004317 -0.000000 0.000000 0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 O 0.003995 -0.000012 0.000003 -0.000000 -0.000000 0.000000 2 C -0.001816 0.000089 -0.000026 0.000003 -0.000001 -0.000000 3 O -0.041592 0.002974 0.002821 -0.000013 -0.000011 0.000000 4 C 0.364709 -0.037196 -0.036948 -0.004043 -0.003759 -0.000126 5 C -0.000082 -0.003122 -0.003231 -0.037611 -0.037326 0.373596 6 C -0.000343 -0.034610 -0.035359 0.376092 0.377314 -0.028083 7 C -0.039295 0.372714 0.369812 -0.040086 -0.039951 0.003915 8 C 0.000050 0.000013 0.000007 -0.000002 -0.000000 0.000000 9 H 0.000057 -0.000000 0.000001 0.000000 0.000000 -0.000000 10 H 0.000011 0.000002 0.000004 0.000000 0.000000 0.000000 11 H -0.000173 0.000001 0.000015 -0.000003 0.000000 0.000000 12 H -0.056529 0.006391 -0.007765 0.005131 -0.000635 0.000005 13 H 0.619438 -0.007383 0.006179 -0.000561 0.004933 0.000004 14 H -0.007383 0.578589 -0.037804 0.005562 -0.005273 -0.000012 15 H 0.006179 -0.037804 0.592073 -0.005314 0.005655 -0.000013 16 H -0.000561 0.005562 -0.005314 0.609688 -0.040290 -0.002754 17 H 0.004933 -0.005273 0.005655 -0.040290 0.603635 -0.002728 18 H 0.000004 -0.000012 -0.000013 -0.002754 -0.002728 0.571343 19 H 0.000004 -0.000362 0.004474 -0.004482 0.005145 -0.030760 20 H 0.000005 0.004405 -0.000367 0.005171 -0.004469 -0.030555 19 20 1 O -0.000000 0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000036 0.000039 5 C 0.378615 0.379158 6 C -0.034966 -0.034861 7 C -0.004426 -0.004317 8 C -0.000000 -0.000000 9 H -0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 -0.000000 12 H 0.000005 0.000004 13 H 0.000004 0.000005 14 H -0.000362 0.004405 15 H 0.004474 -0.000367 16 H -0.004482 0.005171 17 H 0.005145 -0.004469 18 H -0.030760 -0.030555 19 H 0.573584 -0.032160 20 H -0.032160 0.570333 Mulliken charges: 1 1 O -0.401010 2 C 0.570461 3 O -0.474375 4 C -0.030423 5 C -0.440903 6 C -0.259827 7 C -0.266309 8 C -0.524300 9 H 0.182517 10 H 0.188226 11 H 0.169764 12 H 0.126626 13 H 0.148388 14 H 0.155034 15 H 0.145784 16 H 0.133510 17 H 0.137761 18 H 0.146168 19 H 0.145294 20 H 0.147614 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.401010 2 C 0.570461 3 O -0.474375 4 C 0.244591 5 C -0.001827 6 C 0.011444 7 C 0.034509 8 C 0.016207 Electronic spatial extent (au): = 1729.7217 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8294 Y= 2.6963 Z= 0.5745 Tot= 3.3086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1672 YY= -51.1541 ZZ= -49.4915 XY= 7.6606 XZ= -1.0467 YZ= 0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2296 YY= -0.2165 ZZ= 1.4461 XY= 7.6606 XZ= -1.0467 YZ= 0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0206 YYY= -0.7087 ZZZ= -1.5907 XYY= -1.5821 XXY= 19.7008 XXZ= -4.3562 XZZ= 6.2956 YZZ= -0.9633 YYZ= -1.2314 XYZ= 1.0775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.9042 YYYY= -206.4140 ZZZZ= -123.8844 XXXY= 51.7779 XXXZ= -21.7377 YYYX= 0.1955 YYYZ= 0.8482 ZZZX= -1.9936 ZZZY= -3.7153 XXYY= -373.6941 XXZZ= -339.0415 YYZZ= -51.6556 XXYZ= 3.9802 YYXZ= -1.3178 ZZXY= -2.6366 N-N= 3.742946752806D+02 E-N=-1.648252926116D+03 KE= 3.827077500481D+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 8 0.000000725 -0.000118297 0.000002546 2 6 -0.000026323 0.000163503 0.000033061 3 8 0.000078233 -0.000027445 -0.000118854 4 6 -0.000051339 -0.000018888 0.000075575 5 6 -0.000005788 0.000000810 -0.000003753 6 6 0.000004781 -0.000007512 0.000003477 7 6 0.000002345 0.000005383 0.000001352 8 6 -0.000002845 0.000003702 0.000000980 9 1 0.000000456 0.000000914 -0.000003832 10 1 0.000000086 -0.000001888 0.000002201 11 1 0.000010981 -0.000000307 0.000001343 12 1 -0.000008364 -0.000000465 0.000005026 13 1 -0.000000486 0.000000834 0.000000193 14 1 -0.000001127 -0.000000074 -0.000000179 15 1 0.000000187 -0.000004965 0.000000381 16 1 0.000000096 0.000000105 0.000000428 17 1 0.000000799 0.000005265 0.000000088 18 1 -0.000000018 0.000000959 -0.000000286 19 1 -0.000002127 -0.000001496 0.000000597 20 1 -0.000000272 -0.000000138 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163503 RMS 0.000034816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150315 RMS 0.000020564 Search for a saddle point. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00340 0.00480 0.00602 0.00940 Eigenvalues --- 0.01198 0.01953 0.03477 0.03566 0.04793 Eigenvalues --- 0.04848 0.05310 0.05460 0.05481 0.05833 Eigenvalues --- 0.07159 0.07467 0.08345 0.08346 0.11181 Eigenvalues --- 0.12201 0.12217 0.13632 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21892 Eigenvalues --- 0.21910 0.21971 0.24956 0.25000 0.25000 Eigenvalues --- 0.29032 0.29223 0.30210 0.31112 0.33580 Eigenvalues --- 0.33759 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34052 0.34065 0.34102 0.34172 0.34200 Eigenvalues --- 0.34704 0.39956 0.49052 1.03029 Eigenvectors required to have negative eigenvalues: D38 D36 D32 D30 D35 1 0.33333 0.33333 0.33333 0.33333 0.33333 D33 D37 D31 D34 D2 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=3.125974644D-03 Lambda=-2.16149258D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396192 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27450 -0.00000 0.00000 -0.00000 -0.00000 2.27449 R2 2.60835 -0.00000 0.00000 -0.00001 -0.00001 2.60834 R3 2.85800 -0.00001 0.00000 -0.00002 -0.00002 2.85798 R4 2.71613 -0.00000 0.00000 -0.00001 -0.00001 2.71612 R5 2.87546 -0.00000 0.00000 -0.00000 -0.00000 2.87545 R6 2.08045 0.00001 0.00000 0.00003 0.00003 2.08048 R7 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 R8 2.89539 -0.00001 0.00000 -0.00003 -0.00003 2.89536 R9 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R10 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R11 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R12 2.89935 -0.00000 0.00000 -0.00001 -0.00001 2.89935 R13 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 R15 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 R16 2.07470 0.00000 0.00000 0.00001 0.00001 2.07471 R17 2.06158 0.00000 0.00000 0.00001 0.00001 2.06159 R18 2.07158 0.00000 0.00000 0.00001 0.00001 2.07159 R19 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A1 2.11731 0.00001 0.00000 -0.00008 -0.00009 2.11722 A2 2.17749 0.00000 0.00000 -0.00010 -0.00010 2.17739 A3 1.98562 -0.00002 0.00000 -0.00019 -0.00019 1.98543 A4 2.04111 -0.00002 0.00000 -0.00010 -0.00010 2.04101 A5 1.88729 -0.00000 0.00000 -0.00001 -0.00001 1.88729 A6 1.92371 -0.00000 0.00000 -0.00004 -0.00004 1.92367 A7 1.90522 0.00000 0.00000 0.00002 0.00002 1.90524 A8 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A9 1.93411 0.00000 0.00000 0.00002 0.00002 1.93414 A10 1.88465 0.00000 0.00000 0.00001 0.00001 1.88466 A11 1.94189 -0.00000 0.00000 -0.00000 -0.00000 1.94189 A12 1.94036 -0.00000 0.00000 -0.00002 -0.00002 1.94034 A13 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A14 1.88063 0.00000 0.00000 0.00001 0.00001 1.88064 A15 1.88068 0.00000 0.00000 0.00000 0.00000 1.88069 A16 1.87770 0.00000 0.00000 0.00001 0.00001 1.87770 A17 1.96743 -0.00000 0.00000 -0.00001 -0.00001 1.96742 A18 1.90918 0.00000 0.00000 -0.00001 -0.00001 1.90917 A19 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A20 1.91148 0.00000 0.00000 0.00000 0.00000 1.91149 A21 1.91002 0.00000 0.00000 0.00003 0.00003 1.91005 A22 1.85284 -0.00000 0.00000 -0.00001 -0.00001 1.85283 A23 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A24 1.89273 -0.00000 0.00000 -0.00000 -0.00000 1.89273 A25 1.89650 -0.00000 0.00000 -0.00001 -0.00001 1.89649 A26 1.92251 0.00000 0.00000 0.00001 0.00001 1.92252 A27 1.92172 0.00000 0.00000 0.00002 0.00002 1.92173 A28 1.86215 -0.00000 0.00000 -0.00002 -0.00002 1.86214 A29 1.92415 -0.00000 0.00000 0.00000 0.00000 1.92415 A30 1.90065 0.00000 0.00000 0.00003 0.00003 1.90068 A31 1.94075 -0.00001 0.00000 -0.00010 -0.00010 1.94065 A32 1.91286 0.00000 0.00000 0.00003 0.00003 1.91289 A33 1.91758 0.00001 0.00000 0.00005 0.00005 1.91763 A34 1.86680 0.00000 0.00000 -0.00001 -0.00001 1.86679 D1 1.75929 0.00015 0.00000 0.00901 0.00901 1.76830 D2 -1.45855 0.00010 0.00000 0.00393 0.00393 -1.45462 D3 -0.14952 -0.00003 0.00000 -0.00292 -0.00292 -0.15244 D4 1.94969 -0.00002 0.00000 -0.00286 -0.00286 1.94683 D5 -2.28079 -0.00003 0.00000 -0.00292 -0.00292 -2.28371 D6 3.07137 0.00002 0.00000 0.00236 0.00236 3.07373 D7 -1.11260 0.00003 0.00000 0.00242 0.00242 -1.11018 D8 0.94010 0.00002 0.00000 0.00236 0.00236 0.94247 D9 -3.13516 -0.00000 0.00000 -0.00010 -0.00010 -3.13526 D10 1.03769 -0.00000 0.00000 -0.00008 -0.00008 1.03761 D11 -1.02954 -0.00000 0.00000 -0.00007 -0.00007 -1.02961 D12 3.13156 0.00000 0.00000 0.00004 0.00004 3.13160 D13 0.99969 0.00000 0.00000 0.00003 0.00003 0.99971 D14 -1.01811 0.00000 0.00000 0.00005 0.00005 -1.01805 D15 -1.04455 -0.00000 0.00000 -0.00002 -0.00002 -1.04457 D16 3.10676 -0.00000 0.00000 -0.00003 -0.00003 3.10673 D17 1.08896 -0.00000 0.00000 -0.00000 -0.00000 1.08896 D18 1.04406 -0.00000 0.00000 0.00001 0.00001 1.04407 D19 -1.08782 -0.00000 0.00000 0.00000 0.00000 -1.08782 D20 -3.10561 0.00000 0.00000 0.00003 0.00003 -3.10559 D21 3.14113 0.00000 0.00000 -0.00011 -0.00011 3.14102 D22 -1.01097 0.00000 0.00000 -0.00011 -0.00011 -1.01109 D23 1.01178 -0.00000 0.00000 -0.00013 -0.00013 1.01165 D24 -1.04583 0.00000 0.00000 -0.00011 -0.00011 -1.04593 D25 1.08526 -0.00000 0.00000 -0.00011 -0.00011 1.08514 D26 3.10801 -0.00000 0.00000 -0.00013 -0.00013 3.10788 D27 1.04525 0.00000 0.00000 -0.00011 -0.00011 1.04514 D28 -3.10685 -0.00000 0.00000 -0.00012 -0.00012 -3.10697 D29 -1.08410 -0.00000 0.00000 -0.00014 -0.00014 -1.08423 D30 -3.13920 -0.00000 0.00000 0.00392 0.00392 -3.13528 D31 -1.02424 -0.00000 0.00000 0.00392 0.00392 -1.02031 D32 1.02476 -0.00000 0.00000 0.00392 0.00392 1.02868 D33 1.01419 -0.00000 0.00000 0.00394 0.00394 1.01813 D34 3.12916 0.00000 0.00000 0.00394 0.00394 3.13310 D35 -1.10503 0.00000 0.00000 0.00394 0.00394 -1.10109 D36 -1.01023 -0.00000 0.00000 0.00394 0.00394 -1.00629 D37 1.10474 -0.00000 0.00000 0.00394 0.00394 1.10868 D38 -3.12945 -0.00000 0.00000 0.00393 0.00393 -3.12552 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.016779 0.001800 NO RMS Displacement 0.003962 0.001200 NO Predicted change in Energy=-8.463631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001479 -0.008879 -0.001004 2 6 0 0.000962 -0.000741 1.202579 3 8 0 1.179931 -0.000676 1.920343 4 6 0 1.610530 1.257705 2.465242 5 6 0 4.809828 2.096283 4.551022 6 6 0 3.484247 2.319675 3.815874 7 6 0 2.922409 1.030701 3.201982 8 6 0 -1.237322 -0.102341 2.064914 9 1 0 -2.134067 -0.028343 1.448039 10 1 0 -1.228497 -1.066340 2.586803 11 1 0 -1.249183 0.677351 2.834175 12 1 0 0.846982 1.656752 3.150684 13 1 0 1.741995 1.979031 1.646881 14 1 0 3.645992 0.600578 2.498066 15 1 0 2.759739 0.279139 3.985599 16 1 0 2.748173 2.746119 4.512164 17 1 0 3.627259 3.069318 3.025036 18 1 0 5.189242 3.030807 4.978897 19 1 0 4.692034 1.376925 5.370391 20 1 0 5.576766 1.703347 3.872897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203611 0.000000 3 O 2.253972 1.380273 0.000000 4 C 3.205565 2.401815 1.437308 0.000000 5 C 6.947868 6.223726 4.949127 3.910140 0.000000 6 C 5.667486 4.934259 3.779807 2.542204 1.532159 7 C 4.457766 3.687321 2.396365 1.521625 2.552983 8 C 2.410680 1.512380 2.423706 3.181235 6.898022 9 H 2.580826 2.149270 3.347599 4.087864 7.896849 10 H 3.054146 2.136152 2.716677 3.670972 7.093779 11 H 3.173848 2.164435 2.682425 2.941238 6.455427 12 H 3.663651 2.694095 2.090852 1.100943 4.225906 13 H 3.113954 2.673592 2.076039 1.098775 4.226036 14 H 4.460859 3.914858 2.603215 2.139158 2.793972 15 H 4.856331 3.928661 2.615219 2.142372 2.797245 16 H 5.958441 5.103504 4.089230 2.774796 2.161994 17 H 5.637242 5.088874 4.078556 2.768123 2.161920 18 H 7.807175 7.097120 5.883810 4.719060 1.095612 19 H 7.264547 6.424545 5.112287 4.236717 1.096685 20 H 7.001618 6.412808 5.103756 4.232153 1.096561 6 7 8 9 10 6 C 0.000000 7 C 1.534268 0.000000 8 C 5.587955 4.458708 0.000000 9 H 6.533398 5.455808 1.090945 0.000000 10 H 5.931750 4.691060 1.096239 1.787255 0.000000 11 H 5.105518 4.202656 1.095365 1.789524 1.761272 12 H 2.799484 2.168403 2.935580 3.824291 3.469986 13 H 2.802858 2.170494 3.658304 4.369547 4.356783 14 H 2.172113 1.097303 4.952623 5.908230 5.152390 15 H 2.171981 1.097890 4.450961 5.521149 4.435422 16 H 1.099308 2.165547 5.476032 6.397090 5.835731 17 H 1.099018 2.164274 5.886035 6.728692 6.393284 18 H 2.182966 3.506620 7.720663 8.686554 7.980983 19 H 2.182670 2.820185 6.947782 7.997204 6.983594 20 H 2.182143 2.819253 7.277439 8.266537 7.459008 11 12 13 14 15 11 H 0.000000 12 H 2.335233 0.000000 13 H 3.471481 1.779419 0.000000 14 H 4.907300 3.062004 2.499971 0.000000 15 H 4.189964 2.500707 3.065132 1.761113 0.000000 16 H 4.803572 2.579704 3.132198 3.076689 2.522576 17 H 5.434852 3.121068 2.577258 2.524426 3.075771 18 H 7.182750 4.907709 4.908368 3.800284 3.802736 19 H 6.497680 4.448576 4.788506 3.153914 2.618501 20 H 6.980343 4.784832 4.442591 2.614221 3.158593 16 17 18 19 20 16 H 0.000000 17 H 1.757498 0.000000 18 H 2.501541 2.501768 0.000000 19 H 2.527814 3.081985 1.770822 0.000000 20 H 3.081716 2.526919 1.770751 1.769687 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.861512 -1.188413 0.221267 2 6 0 2.249555 -0.190384 -0.058240 3 8 0 0.961106 -0.252957 -0.549297 4 6 0 -0.102954 0.021243 0.377225 5 6 0 -3.969254 0.007631 -0.206504 6 6 0 -2.636940 0.148689 0.536836 7 6 0 -1.424031 -0.111036 -0.366146 8 6 0 2.820770 1.209528 -0.022860 9 1 0 3.810206 1.202040 0.436620 10 1 0 2.894547 1.588987 -1.048681 11 1 0 2.161538 1.892467 0.523794 12 1 0 0.006217 1.034851 0.792864 13 1 0 -0.049834 -0.694205 1.209462 14 1 0 -1.481371 -1.119218 -0.795512 15 1 0 -1.424255 0.591515 -1.209819 16 1 0 -2.564621 1.157333 0.967979 17 1 0 -2.616950 -0.548980 1.385776 18 1 0 -4.818007 0.197247 0.459852 19 1 0 -4.034313 0.716392 -1.040856 20 1 0 -4.086976 -1.001499 -0.619110 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4060518 0.6986262 0.6687660 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2946155305 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514259/Gau-21299.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003021 -0.000019 -0.000126 Ang= 0.35 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) = -386.313957116 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0094 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 8 0.000025015 0.000080780 0.000029904 2 6 -0.000047186 -0.000576532 0.000063321 3 8 0.000141953 0.000229475 -0.000288623 4 6 -0.000090226 -0.000039078 0.000196826 5 6 -0.000004347 -0.000001871 0.000010407 6 6 -0.000000119 -0.000005049 0.000005943 7 6 0.000001600 0.000012263 0.000001692 8 6 -0.000057780 0.000272659 0.000021156 9 1 -0.000003425 0.000019683 0.000009639 10 1 0.000041273 -0.000001591 -0.000039647 11 1 -0.000058066 -0.000014171 0.000017256 12 1 0.000021182 0.000018941 -0.000001525 13 1 0.000014833 -0.000000915 0.000004922 14 1 -0.000003529 0.000007262 -0.000011249 15 1 0.000011325 -0.000005266 -0.000005717 16 1 -0.000004477 0.000003743 -0.000013450 17 1 0.000014169 0.000001038 -0.000004374 18 1 -0.000001562 -0.000001380 0.000003673 19 1 0.000001488 -0.000001312 0.000000253 20 1 -0.000002121 0.000001322 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576532 RMS 0.000103216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285510 RMS 0.000049414 Search for a saddle point. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01220 0.00340 0.00480 0.00600 0.01072 Eigenvalues --- 0.01200 0.02767 0.03478 0.03567 0.04793 Eigenvalues --- 0.04848 0.05314 0.05460 0.05481 0.05835 Eigenvalues --- 0.07162 0.07472 0.08345 0.08346 0.11183 Eigenvalues --- 0.12201 0.12217 0.13632 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.21892 Eigenvalues --- 0.21910 0.21971 0.24957 0.25000 0.25034 Eigenvalues --- 0.29032 0.29223 0.30210 0.31112 0.33580 Eigenvalues --- 0.33759 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34052 0.34065 0.34102 0.34172 0.34200 Eigenvalues --- 0.34704 0.39956 0.49051 1.03028 Eigenvectors required to have negative eigenvalues: D2 D1 D37 D34 D38 1 0.55827 0.37763 0.23393 0.23364 0.23339 D35 D31 D36 D32 D33 1 0.23311 0.23116 0.23064 0.23062 0.23036 RFO step: Lambda0=5.036033109D-06 Lambda=-4.28434867D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533397 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27449 -0.00003 0.00000 0.00000 0.00000 2.27450 R2 2.60834 0.00003 0.00000 -0.00001 -0.00001 2.60833 R3 2.85798 0.00005 0.00000 -0.00002 -0.00002 2.85796 R4 2.71612 0.00005 0.00000 -0.00002 -0.00002 2.71610 R5 2.87545 0.00000 0.00000 -0.00000 -0.00000 2.87545 R6 2.08048 -0.00001 0.00000 0.00000 0.00000 2.08048 R7 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07639 R8 2.89536 0.00000 0.00000 -0.00000 -0.00000 2.89536 R9 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 R10 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 R11 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 R12 2.89935 -0.00000 0.00000 0.00000 0.00000 2.89935 R13 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 R14 2.07684 0.00001 0.00000 -0.00000 -0.00000 2.07684 R15 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 R16 2.07471 -0.00000 0.00000 0.00000 0.00000 2.07471 R17 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R18 2.07159 -0.00002 0.00000 0.00001 0.00001 2.07160 R19 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A1 2.11722 -0.00010 0.00000 0.00003 0.00003 2.11725 A2 2.17739 -0.00001 0.00000 -0.00002 -0.00002 2.17737 A3 1.98543 0.00012 0.00000 -0.00010 -0.00010 1.98533 A4 2.04101 0.00015 0.00000 -0.00009 -0.00009 2.04093 A5 1.88729 -0.00001 0.00000 0.00000 0.00000 1.88729 A6 1.92367 0.00002 0.00000 -0.00004 -0.00004 1.92363 A7 1.90524 0.00001 0.00000 -0.00000 -0.00000 1.90524 A8 1.92897 -0.00001 0.00000 0.00001 0.00001 1.92898 A9 1.93414 -0.00001 0.00000 0.00003 0.00003 1.93416 A10 1.88466 0.00000 0.00000 0.00000 0.00000 1.88466 A11 1.94189 0.00000 0.00000 -0.00000 -0.00000 1.94188 A12 1.94034 0.00000 0.00000 -0.00000 -0.00000 1.94034 A13 1.93974 -0.00000 0.00000 0.00000 0.00000 1.93974 A14 1.88064 -0.00000 0.00000 0.00000 0.00000 1.88064 A15 1.88069 0.00000 0.00000 -0.00000 -0.00000 1.88068 A16 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A18 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A19 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A20 1.91149 -0.00000 0.00000 0.00001 0.00001 1.91150 A21 1.91005 0.00000 0.00000 -0.00001 -0.00001 1.91004 A22 1.85283 0.00000 0.00000 0.00000 0.00000 1.85283 A23 1.96504 0.00001 0.00000 -0.00001 -0.00001 1.96504 A24 1.89273 0.00000 0.00000 -0.00001 -0.00001 1.89272 A25 1.89649 -0.00001 0.00000 0.00001 0.00001 1.89650 A26 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A27 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92174 A28 1.86214 0.00000 0.00000 0.00000 0.00000 1.86214 A29 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92415 A30 1.90068 -0.00009 0.00000 0.00010 0.00010 1.90078 A31 1.94065 0.00011 0.00000 -0.00011 -0.00011 1.94054 A32 1.91289 0.00002 0.00000 -0.00001 -0.00001 1.91288 A33 1.91763 -0.00004 0.00000 0.00003 0.00003 1.91766 A34 1.86679 0.00000 0.00000 -0.00001 -0.00001 1.86678 D1 1.76830 0.00011 0.00000 -0.00206 -0.00206 1.76624 D2 -1.45462 0.00029 0.00000 -0.00315 -0.00315 -1.45777 D3 -0.15244 0.00010 0.00000 -0.00028 -0.00028 -0.15272 D4 1.94683 0.00007 0.00000 -0.00022 -0.00022 1.94660 D5 -2.28371 0.00008 0.00000 -0.00024 -0.00024 -2.28395 D6 3.07373 -0.00008 0.00000 0.00085 0.00085 3.07458 D7 -1.11018 -0.00011 0.00000 0.00090 0.00090 -1.10928 D8 0.94247 -0.00010 0.00000 0.00089 0.00089 0.94335 D9 -3.13526 -0.00000 0.00000 0.00007 0.00007 -3.13519 D10 1.03761 0.00000 0.00000 0.00008 0.00008 1.03769 D11 -1.02961 -0.00002 0.00000 0.00010 0.00010 -1.02951 D12 3.13160 -0.00000 0.00000 -0.00004 -0.00004 3.13156 D13 0.99971 -0.00001 0.00000 -0.00003 -0.00003 0.99968 D14 -1.01805 -0.00001 0.00000 -0.00003 -0.00003 -1.01809 D15 -1.04457 0.00001 0.00000 -0.00008 -0.00008 -1.04466 D16 3.10673 0.00001 0.00000 -0.00007 -0.00007 3.10666 D17 1.08896 0.00001 0.00000 -0.00008 -0.00008 1.08888 D18 1.04407 0.00000 0.00000 -0.00006 -0.00006 1.04401 D19 -1.08782 -0.00000 0.00000 -0.00004 -0.00004 -1.08786 D20 -3.10559 -0.00000 0.00000 -0.00005 -0.00005 -3.10564 D21 3.14102 0.00000 0.00000 0.00006 0.00006 3.14108 D22 -1.01109 0.00000 0.00000 0.00007 0.00007 -1.01101 D23 1.01165 0.00000 0.00000 0.00008 0.00008 1.01172 D24 -1.04593 0.00000 0.00000 0.00006 0.00006 -1.04587 D25 1.08514 -0.00000 0.00000 0.00008 0.00008 1.08522 D26 3.10788 -0.00000 0.00000 0.00008 0.00008 3.10795 D27 1.04514 0.00000 0.00000 0.00006 0.00006 1.04520 D28 -3.10697 -0.00000 0.00000 0.00008 0.00008 -3.10689 D29 -1.08423 -0.00000 0.00000 0.00008 0.00008 -1.08416 D30 -3.13528 -0.00001 0.00000 -0.00832 -0.00832 3.13959 D31 -1.02031 -0.00001 0.00000 -0.00833 -0.00833 -1.02864 D32 1.02868 -0.00001 0.00000 -0.00833 -0.00833 1.02035 D33 1.01813 -0.00001 0.00000 -0.00833 -0.00833 1.00980 D34 3.13310 -0.00001 0.00000 -0.00834 -0.00834 3.12476 D35 -1.10109 -0.00001 0.00000 -0.00834 -0.00834 -1.10943 D36 -1.00629 -0.00001 0.00000 -0.00833 -0.00833 -1.01462 D37 1.10868 -0.00001 0.00000 -0.00835 -0.00835 1.10033 D38 -3.12552 -0.00001 0.00000 -0.00834 -0.00834 -3.13386 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.017054 0.001800 NO RMS Displacement 0.005333 0.001200 NO Predicted change in Energy= 3.768809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002111 -0.003734 -0.000432 2 6 0 -0.000653 0.001507 1.203169 3 8 0 1.179469 0.001147 1.919025 4 6 0 1.610807 1.259238 2.463983 5 6 0 4.807567 2.094820 4.554861 6 6 0 3.486644 2.320637 3.812109 7 6 0 2.923934 1.031952 3.198408 8 6 0 -1.237274 -0.105031 2.067270 9 1 0 -2.135196 -0.031343 1.452073 10 1 0 -1.225575 -1.070337 2.586690 11 1 0 -1.249454 0.672670 2.838539 12 1 0 0.848323 1.657724 3.150938 13 1 0 1.740791 1.981094 1.645853 14 1 0 3.646392 0.602330 2.493033 15 1 0 2.762663 0.279914 3.981857 16 1 0 2.748252 2.751179 4.503407 17 1 0 3.636284 3.067841 3.020193 18 1 0 5.187674 3.029170 4.982499 19 1 0 4.683111 1.377830 5.375320 20 1 0 5.576854 1.697804 3.881790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203613 0.000000 3 O 2.253989 1.380267 0.000000 4 C 3.204675 2.401738 1.437298 0.000000 5 C 6.948929 6.223727 4.949161 3.910145 0.000000 6 C 5.666532 4.934184 3.779796 2.542199 1.532159 7 C 4.457237 3.687277 2.396360 1.521625 2.552983 8 C 2.410660 1.512366 2.423612 3.182794 6.896923 9 H 2.580811 2.149257 3.347552 4.089267 7.896190 10 H 3.054129 2.136215 2.716263 3.672470 7.091594 11 H 3.173821 2.164346 2.682557 2.943713 6.454128 12 H 3.662624 2.693997 2.090817 1.100945 4.223465 13 H 3.112476 2.673455 2.076029 1.098776 4.228519 14 H 4.460522 3.914802 2.603194 2.139153 2.797675 15 H 4.856239 3.928681 2.615242 2.142379 2.793537 16 H 5.953033 5.099877 4.086904 2.771086 2.161998 17 H 5.638853 5.092278 4.080825 2.771818 2.161916 18 H 7.807815 7.097099 5.883835 4.719064 1.095613 19 H 7.263520 6.421741 5.110454 4.234265 1.096685 20 H 7.006549 6.415686 5.105692 4.234624 1.096562 6 7 8 9 10 6 C 0.000000 7 C 1.534268 0.000000 8 C 5.589609 4.459581 0.000000 9 H 6.535034 5.456655 1.090946 0.000000 10 H 5.933410 4.691721 1.096243 1.787254 0.000000 11 H 5.108254 4.204255 1.095364 1.789542 1.761270 12 H 2.799524 2.168410 2.937917 3.826288 3.473002 13 H 2.802848 2.170512 3.660380 4.371582 4.358409 14 H 2.172109 1.097303 4.952962 5.908630 5.151955 15 H 2.171984 1.097890 4.451216 5.521387 4.435730 16 H 1.099309 2.165554 5.475136 6.395399 5.836873 17 H 1.099017 2.164266 5.892941 6.736017 6.399228 18 H 2.182965 3.506619 7.720216 8.686488 7.979700 19 H 2.182670 2.820156 6.942120 7.991680 6.977287 20 H 2.182145 2.819282 7.278395 8.268567 7.457407 11 12 13 14 15 11 H 0.000000 12 H 2.338503 0.000000 13 H 3.475060 1.779423 0.000000 14 H 4.908526 3.062006 2.500004 0.000000 15 H 4.190288 2.500696 3.065151 1.761115 0.000000 16 H 4.803503 2.575761 3.126279 3.076655 2.525742 17 H 5.444289 3.127019 2.581225 2.521258 3.075801 18 H 7.182359 4.905654 4.910466 3.802965 3.800049 19 H 6.490596 4.442050 4.788538 3.159709 2.614437 20 H 6.981243 4.784846 4.449162 2.618280 3.152792 16 17 18 19 20 16 H 0.000000 17 H 1.757498 0.000000 18 H 2.501518 2.501790 0.000000 19 H 2.527845 3.081981 1.770823 0.000000 20 H 3.081720 2.526888 1.770750 1.769687 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.861856 -1.187863 0.217637 2 6 0 2.249544 -0.189151 -0.058646 3 8 0 0.961164 -0.250554 -0.550016 4 6 0 -0.103092 0.017668 0.378015 5 6 0 -3.969065 0.014183 -0.208050 6 6 0 -2.637195 0.141427 0.538570 7 6 0 -1.424104 -0.112222 -0.365891 8 6 0 2.820674 1.210697 -0.020049 9 1 0 3.810415 1.202101 0.438756 10 1 0 2.893734 1.592907 -1.044904 11 1 0 2.161697 1.892083 0.528846 12 1 0 0.005033 1.029243 0.798852 13 1 0 -0.049070 -0.702000 1.206549 14 1 0 -1.480359 -1.118222 -0.800486 15 1 0 -1.425222 0.594707 -1.205899 16 1 0 -2.561638 1.144634 0.981682 17 1 0 -2.620934 -0.566282 1.379238 18 1 0 -4.817960 0.199201 0.459419 19 1 0 -4.030345 0.732928 -1.034105 20 1 0 -4.090084 -0.989580 -0.632622 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4057850 0.6985738 0.6687728 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2909019421 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514259/Gau-21299.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002517 0.000010 0.000007 Ang= -0.29 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) = -386.313955443 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0094 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 8 0.000016526 0.000162134 0.000021354 2 6 -0.000041161 -0.000762936 0.000027169 3 8 0.000128115 0.000265663 -0.000240033 4 6 -0.000058784 -0.000025087 0.000148579 5 6 0.000005615 0.000003634 -0.000009067 6 6 0.000006190 -0.000004985 -0.000000738 7 6 0.000005281 0.000019165 -0.000006702 8 6 -0.000057445 0.000317818 0.000027134 9 1 -0.000005717 0.000023175 0.000010815 10 1 0.000055314 0.000002492 -0.000047500 11 1 -0.000058578 -0.000009281 0.000027708 12 1 0.000016772 0.000011654 0.000003057 13 1 0.000009615 0.000006051 0.000006073 14 1 0.000004192 -0.000008995 0.000012009 15 1 -0.000016028 0.000003667 0.000003184 16 1 0.000002754 -0.000005540 0.000014412 17 1 -0.000016124 0.000002178 0.000004683 18 1 0.000002695 -0.000000166 -0.000002602 19 1 -0.000001550 0.000000968 -0.000000741 20 1 0.000002319 -0.000001610 0.000001207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762936 RMS 0.000122470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301153 RMS 0.000053038 Search for a saddle point. Step number 3 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00784 0.00212 0.00351 0.00486 0.00610 Eigenvalues --- 0.01199 0.03478 0.03567 0.04333 0.04793 Eigenvalues --- 0.04848 0.05323 0.05460 0.05481 0.05840 Eigenvalues --- 0.07175 0.07481 0.08345 0.08346 0.11189 Eigenvalues --- 0.12201 0.12217 0.13633 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16218 0.21893 Eigenvalues --- 0.21911 0.21971 0.24959 0.25000 0.25172 Eigenvalues --- 0.29032 0.29223 0.30211 0.31121 0.33580 Eigenvalues --- 0.33759 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34052 0.34065 0.34105 0.34172 0.34201 Eigenvalues --- 0.34704 0.39969 0.49059 1.03030 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D5 D3 1 -0.72211 -0.67749 0.06922 0.06695 0.05518 A31 A30 A4 D7 D11 1 -0.03227 0.03106 -0.02583 0.02201 0.02031 RFO step: Lambda0=7.578931411D-06 Lambda=-3.33449356D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00941616 RMS(Int)= 0.00004322 Iteration 2 RMS(Cart)= 0.00005501 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27450 -0.00002 0.00000 0.00003 0.00003 2.27453 R2 2.60833 0.00004 0.00000 -0.00007 -0.00007 2.60826 R3 2.85796 0.00004 0.00000 -0.00016 -0.00016 2.85780 R4 2.71610 0.00006 0.00000 -0.00012 -0.00012 2.71598 R5 2.87545 0.00000 0.00000 -0.00001 -0.00001 2.87545 R6 2.08048 -0.00001 0.00000 0.00002 0.00002 2.08051 R7 2.07639 0.00000 0.00000 0.00001 0.00001 2.07639 R8 2.89536 0.00000 0.00000 0.00000 0.00000 2.89536 R9 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 R10 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 R11 2.07220 0.00000 0.00000 0.00000 0.00000 2.07221 R12 2.89935 -0.00000 0.00000 0.00000 0.00000 2.89935 R13 2.07739 0.00000 0.00000 0.00001 0.00001 2.07740 R14 2.07684 -0.00000 0.00000 -0.00002 -0.00002 2.07682 R15 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 R16 2.07471 0.00000 0.00000 0.00000 0.00000 2.07472 R17 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R18 2.07160 -0.00002 0.00000 0.00005 0.00005 2.07165 R19 2.06994 0.00001 0.00000 -0.00001 -0.00001 2.06993 A1 2.11725 -0.00007 0.00000 0.00057 0.00056 2.11782 A2 2.17737 0.00001 0.00000 0.00023 0.00022 2.17759 A3 1.98533 0.00008 0.00000 -0.00026 -0.00027 1.98506 A4 2.04093 0.00012 0.00000 -0.00055 -0.00055 2.04037 A5 1.88729 -0.00000 0.00000 0.00002 0.00002 1.88732 A6 1.92363 0.00002 0.00000 -0.00023 -0.00023 1.92340 A7 1.90524 0.00000 0.00000 -0.00002 -0.00002 1.90522 A8 1.92898 -0.00001 0.00000 0.00007 0.00007 1.92905 A9 1.93416 -0.00001 0.00000 0.00015 0.00015 1.93431 A10 1.88466 0.00000 0.00000 0.00001 0.00001 1.88467 A11 1.94188 0.00000 0.00000 -0.00001 -0.00001 1.94188 A12 1.94034 -0.00000 0.00000 -0.00000 -0.00000 1.94034 A13 1.93974 0.00000 0.00000 0.00001 0.00001 1.93975 A14 1.88064 0.00000 0.00000 0.00001 0.00001 1.88065 A15 1.88068 -0.00000 0.00000 -0.00001 -0.00001 1.88067 A16 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96742 0.00000 0.00000 -0.00001 -0.00001 1.96742 A18 1.90917 -0.00000 0.00000 0.00003 0.00003 1.90920 A19 1.90936 0.00000 0.00000 -0.00002 -0.00002 1.90933 A20 1.91150 0.00000 0.00000 0.00005 0.00005 1.91155 A21 1.91004 -0.00000 0.00000 -0.00006 -0.00006 1.90998 A22 1.85283 0.00000 0.00000 0.00001 0.00001 1.85284 A23 1.96504 0.00001 0.00000 -0.00004 -0.00004 1.96500 A24 1.89272 -0.00000 0.00000 -0.00003 -0.00003 1.89270 A25 1.89650 -0.00000 0.00000 0.00006 0.00006 1.89656 A26 1.92251 -0.00000 0.00000 -0.00002 -0.00002 1.92249 A27 1.92174 -0.00000 0.00000 0.00001 0.00001 1.92175 A28 1.86214 0.00000 0.00000 0.00002 0.00002 1.86216 A29 1.92415 0.00001 0.00000 -0.00002 -0.00002 1.92413 A30 1.90078 -0.00012 0.00000 0.00063 0.00063 1.90140 A31 1.94054 0.00011 0.00000 -0.00067 -0.00067 1.93987 A32 1.91288 0.00003 0.00000 -0.00006 -0.00006 1.91282 A33 1.91766 -0.00005 0.00000 0.00018 0.00018 1.91784 A34 1.86678 0.00001 0.00000 -0.00004 -0.00004 1.86674 D1 1.76624 0.00005 0.00000 -0.02475 -0.02475 1.74148 D2 -1.45777 0.00030 0.00000 -0.01798 -0.01798 -1.47575 D3 -0.15272 0.00013 0.00000 0.00522 0.00522 -0.14750 D4 1.94660 0.00011 0.00000 0.00553 0.00553 1.95213 D5 -2.28395 0.00011 0.00000 0.00547 0.00547 -2.27848 D6 3.07458 -0.00012 0.00000 -0.00184 -0.00184 3.07274 D7 -1.10928 -0.00014 0.00000 -0.00154 -0.00154 -1.11082 D8 0.94335 -0.00014 0.00000 -0.00160 -0.00160 0.94176 D9 -3.13519 -0.00000 0.00000 0.00046 0.00046 -3.13473 D10 1.03769 0.00000 0.00000 0.00050 0.00050 1.03819 D11 -1.02951 -0.00001 0.00000 0.00064 0.00064 -1.02887 D12 3.13156 -0.00001 0.00000 -0.00006 -0.00006 3.13150 D13 0.99968 -0.00001 0.00000 0.00002 0.00002 0.99970 D14 -1.01809 -0.00000 0.00000 -0.00003 -0.00003 -1.01812 D15 -1.04466 0.00001 0.00000 -0.00028 -0.00028 -1.04494 D16 3.10666 0.00001 0.00000 -0.00021 -0.00021 3.10645 D17 1.08888 0.00001 0.00000 -0.00025 -0.00025 1.08863 D18 1.04401 -0.00001 0.00000 -0.00014 -0.00014 1.04387 D19 -1.08786 -0.00001 0.00000 -0.00006 -0.00006 -1.08792 D20 -3.10564 -0.00000 0.00000 -0.00010 -0.00010 -3.10574 D21 3.14108 -0.00000 0.00000 0.00074 0.00074 -3.14136 D22 -1.01101 -0.00000 0.00000 0.00082 0.00082 -1.01019 D23 1.01172 -0.00000 0.00000 0.00084 0.00084 1.01256 D24 -1.04587 -0.00000 0.00000 0.00075 0.00075 -1.04512 D25 1.08522 0.00000 0.00000 0.00083 0.00083 1.08605 D26 3.10795 -0.00000 0.00000 0.00085 0.00085 3.10880 D27 1.04520 -0.00000 0.00000 0.00076 0.00076 1.04596 D28 -3.10689 -0.00000 0.00000 0.00084 0.00084 -3.10605 D29 -1.08416 -0.00000 0.00000 0.00085 0.00085 -1.08330 D30 3.13959 0.00001 0.00000 0.00319 0.00319 -3.14041 D31 -1.02864 0.00001 0.00000 0.00311 0.00311 -1.02554 D32 1.02035 0.00001 0.00000 0.00313 0.00313 1.02348 D33 1.00980 0.00001 0.00000 0.00312 0.00312 1.01292 D34 3.12476 0.00001 0.00000 0.00304 0.00304 3.12780 D35 -1.10943 0.00001 0.00000 0.00306 0.00306 -1.10637 D36 -1.01462 0.00001 0.00000 0.00311 0.00311 -1.01151 D37 1.10033 0.00001 0.00000 0.00303 0.00303 1.10336 D38 -3.13386 0.00001 0.00000 0.00305 0.00305 -3.13081 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.044303 0.001800 NO RMS Displacement 0.009416 0.001200 NO Predicted change in Energy= 2.125876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001262 0.019710 0.002250 2 6 0 -0.002392 0.006045 1.205801 3 8 0 1.175749 0.003115 1.924841 4 6 0 1.611869 1.262070 2.463795 5 6 0 4.809892 2.094798 4.553831 6 6 0 3.489575 2.321987 3.810420 7 6 0 2.922115 1.032569 3.202658 8 6 0 -1.240624 -0.113829 2.065690 9 1 0 -2.137317 -0.035645 1.449254 10 1 0 -1.227817 -1.084711 2.574642 11 1 0 -1.256273 0.655388 2.845350 12 1 0 0.849553 1.667859 3.146668 13 1 0 1.747130 1.978747 1.641971 14 1 0 3.644157 0.595542 2.501423 15 1 0 2.755388 0.285739 3.989941 16 1 0 2.752914 2.758334 4.499932 17 1 0 3.641703 3.065015 3.015069 18 1 0 5.193056 3.029567 4.977813 19 1 0 4.683277 1.381366 5.377055 20 1 0 5.577806 1.692747 3.882179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203629 0.000000 3 O 2.254326 1.380233 0.000000 4 C 3.194504 2.401247 1.437233 0.000000 5 C 6.940467 6.223365 4.949114 3.910120 0.000000 6 C 5.655845 4.933706 3.779731 2.542165 1.532160 7 C 4.451362 3.686994 2.396327 1.521621 2.552980 8 C 2.410733 1.512283 2.423298 3.191912 6.904899 9 H 2.580624 2.149166 3.347252 4.095090 7.901956 10 H 3.056368 2.136620 2.717120 3.685578 7.104956 11 H 3.172122 2.163790 2.680956 2.956329 6.464454 12 H 3.650705 2.693400 2.090607 1.100957 4.224532 13 H 3.095704 2.672568 2.075960 1.098779 4.227637 14 H 4.457188 3.914519 2.603162 2.139128 2.796263 15 H 4.855056 3.928742 2.615296 2.142423 2.794934 16 H 5.942616 5.100794 4.087759 2.772479 2.162023 17 H 5.623358 5.090204 4.079798 2.770332 2.161892 18 H 7.797205 7.096649 5.883774 4.719028 1.095613 19 H 7.258619 6.422333 5.110784 4.234957 1.096684 20 H 6.998493 6.414559 5.105305 4.233905 1.096564 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.599291 4.464898 0.000000 9 H 6.541823 5.460161 1.090947 0.000000 10 H 5.948657 4.700980 1.096270 1.787240 0.000000 11 H 5.121717 4.210565 1.095358 1.789651 1.761260 12 H 2.799672 2.168465 2.951570 3.834649 3.495614 13 H 2.802874 2.170618 3.672204 4.379937 4.370922 14 H 2.172091 1.097300 4.955215 5.910237 5.154100 15 H 2.171995 1.097892 4.453145 5.522403 4.443774 16 H 1.099315 2.165597 5.488461 6.405257 5.858494 17 H 1.099008 2.164216 5.902837 6.742622 6.412989 18 H 2.182962 3.506615 7.730047 8.693712 7.995632 19 H 2.182668 2.819815 6.949342 7.997253 6.991144 20 H 2.182155 2.819624 7.283841 8.272218 7.465952 11 12 13 14 15 11 H 0.000000 12 H 2.355927 0.000000 13 H 3.495687 1.779441 0.000000 14 H 4.912848 3.062028 2.500124 0.000000 15 H 4.188096 2.500714 3.065260 1.761129 0.000000 16 H 4.820125 2.577449 3.128466 3.076690 2.524643 17 H 5.461252 3.124975 2.579687 2.522327 3.075760 18 H 7.195691 4.906461 4.909834 3.802114 3.800882 19 H 6.497294 4.444564 4.788390 3.156985 2.615577 20 H 6.989690 4.785183 4.446843 2.617126 3.155523 16 17 18 19 20 16 H 0.000000 17 H 1.757503 0.000000 18 H 2.501246 2.502062 0.000000 19 H 2.528179 3.081969 1.770829 0.000000 20 H 3.081738 2.526558 1.770743 1.769688 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.851549 -1.193961 0.210713 2 6 0 2.248977 -0.188495 -0.062538 3 8 0 0.960986 -0.235196 -0.556441 4 6 0 -0.103222 0.008582 0.378264 5 6 0 -3.969228 0.019434 -0.207330 6 6 0 -2.637227 0.129796 0.541741 7 6 0 -1.424185 -0.100108 -0.369114 8 6 0 2.829922 1.206700 -0.008365 9 1 0 3.818087 1.186479 0.453465 10 1 0 2.908994 1.599133 -1.028929 11 1 0 2.173703 1.886759 0.545445 12 1 0 0.005754 1.008371 0.826205 13 1 0 -0.049787 -0.733203 1.187100 14 1 0 -1.481095 -1.093934 -0.830784 15 1 0 -1.424682 0.629317 -1.189667 16 1 0 -2.562665 1.121843 1.009477 17 1 0 -2.619827 -0.598449 1.364647 18 1 0 -4.818058 0.187724 0.464632 19 1 0 -4.031320 0.757724 -1.015902 20 1 0 -4.089607 -0.973960 -0.655806 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4038806 0.6985399 0.6689933 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2914385514 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514259/Gau-21299.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999968 -0.007921 0.000054 0.000509 Ang= -0.91 deg. 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) = -386.313953952 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0094 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 8 -0.000019494 0.000040289 -0.000041162 2 6 -0.000032188 0.000030300 -0.000131566 3 8 -0.000028129 -0.000133371 0.000207920 4 6 0.000052930 0.000048805 -0.000100223 5 6 -0.000000016 0.000003887 -0.000002111 6 6 0.000008803 -0.000005065 -0.000001424 7 6 -0.000008823 0.000023450 0.000005076 8 6 0.000022143 -0.000059181 0.000003651 9 1 -0.000010340 0.000005562 0.000003670 10 1 0.000038095 0.000025609 -0.000010361 11 1 0.000028827 0.000029899 0.000035095 12 1 -0.000048152 -0.000015306 0.000009937 13 1 0.000000735 0.000010623 0.000015488 14 1 0.000003620 -0.000004096 -0.000002261 15 1 -0.000004184 0.000002280 -0.000002009 16 1 0.000002093 -0.000009836 0.000002306 17 1 -0.000007750 0.000008035 0.000002794 18 1 0.000003189 -0.000000105 -0.000000925 19 1 0.000000957 0.000001645 0.000005030 20 1 -0.000002316 -0.000003423 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207920 RMS 0.000043488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217121 RMS 0.000039385 Search for a saddle point. Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01068 0.00218 0.00357 0.00486 0.00615 Eigenvalues --- 0.01199 0.03478 0.03567 0.04372 0.04793 Eigenvalues --- 0.04848 0.05321 0.05460 0.05481 0.05840 Eigenvalues --- 0.07176 0.07479 0.08345 0.08346 0.11188 Eigenvalues --- 0.12201 0.12217 0.13632 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16222 0.21893 Eigenvalues --- 0.21911 0.21969 0.24949 0.24989 0.25071 Eigenvalues --- 0.29032 0.29223 0.30211 0.31119 0.33578 Eigenvalues --- 0.33759 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34052 0.34065 0.34104 0.34172 0.34199 Eigenvalues --- 0.34704 0.39969 0.49056 1.03028 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D5 D3 1 0.72610 0.66966 -0.07769 -0.06227 -0.05644 A4 A3 A31 A1 A6 1 0.05130 0.04575 0.04048 -0.03538 0.02327 RFO step: Lambda0=7.603595925D-07 Lambda=-6.13412421D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318920 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27453 0.00004 0.00000 0.00002 0.00002 2.27455 R2 2.60826 0.00005 0.00000 0.00010 0.00010 2.60836 R3 2.85780 -0.00005 0.00000 -0.00004 -0.00004 2.85776 R4 2.71598 0.00003 0.00000 0.00010 0.00010 2.71608 R5 2.87545 -0.00000 0.00000 -0.00000 -0.00000 2.87544 R6 2.08051 0.00003 0.00000 0.00006 0.00006 2.08057 R7 2.07639 -0.00000 0.00000 -0.00001 -0.00001 2.07638 R8 2.89536 0.00000 0.00000 0.00001 0.00001 2.89537 R9 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R10 2.07243 0.00000 0.00000 0.00001 0.00001 2.07244 R11 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07220 R12 2.89935 0.00000 0.00000 0.00000 0.00000 2.89935 R13 2.07740 -0.00000 0.00000 -0.00001 -0.00001 2.07739 R14 2.07682 0.00000 0.00000 0.00001 0.00001 2.07684 R15 2.07360 0.00001 0.00000 0.00001 0.00001 2.07361 R16 2.07472 -0.00000 0.00000 -0.00001 -0.00001 2.07471 R17 2.06159 0.00001 0.00000 0.00001 0.00001 2.06160 R18 2.07165 -0.00003 0.00000 -0.00008 -0.00008 2.07157 R19 2.06993 0.00005 0.00000 0.00010 0.00010 2.07003 A1 2.11782 0.00013 0.00000 0.00022 0.00022 2.11804 A2 2.17759 0.00009 0.00000 0.00023 0.00023 2.17782 A3 1.98506 -0.00022 0.00000 -0.00046 -0.00046 1.98460 A4 2.04037 -0.00020 0.00000 -0.00037 -0.00037 2.04000 A5 1.88732 0.00004 0.00000 0.00011 0.00011 1.88743 A6 1.92340 -0.00005 0.00000 -0.00025 -0.00025 1.92315 A7 1.90522 0.00001 0.00000 0.00017 0.00017 1.90539 A8 1.92905 0.00002 0.00000 0.00002 0.00002 1.92906 A9 1.93431 -0.00001 0.00000 -0.00004 -0.00004 1.93427 A10 1.88467 0.00000 0.00000 -0.00002 -0.00002 1.88465 A11 1.94188 0.00000 0.00000 0.00001 0.00001 1.94189 A12 1.94034 0.00000 0.00000 0.00001 0.00001 1.94035 A13 1.93975 -0.00000 0.00000 -0.00001 -0.00001 1.93974 A14 1.88065 -0.00000 0.00000 -0.00002 -0.00002 1.88064 A15 1.88067 -0.00000 0.00000 0.00000 0.00000 1.88067 A16 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96742 0.00001 0.00000 0.00002 0.00002 1.96744 A18 1.90920 -0.00000 0.00000 -0.00003 -0.00003 1.90918 A19 1.90933 0.00000 0.00000 0.00003 0.00003 1.90936 A20 1.91155 -0.00000 0.00000 -0.00005 -0.00005 1.91150 A21 1.90998 -0.00000 0.00000 0.00003 0.00003 1.91001 A22 1.85284 0.00000 0.00000 -0.00001 -0.00001 1.85282 A23 1.96500 0.00001 0.00000 0.00006 0.00006 1.96505 A24 1.89270 -0.00001 0.00000 -0.00001 -0.00001 1.89268 A25 1.89656 -0.00000 0.00000 -0.00004 -0.00004 1.89652 A26 1.92249 -0.00000 0.00000 0.00001 0.00001 1.92250 A27 1.92175 -0.00000 0.00000 -0.00001 -0.00001 1.92174 A28 1.86216 0.00000 0.00000 -0.00001 -0.00001 1.86215 A29 1.92413 0.00004 0.00000 0.00023 0.00023 1.92436 A30 1.90140 -0.00005 0.00000 -0.00049 -0.00049 1.90091 A31 1.93987 -0.00004 0.00000 0.00007 0.00007 1.93995 A32 1.91282 0.00002 0.00000 0.00019 0.00019 1.91301 A33 1.91784 0.00001 0.00000 0.00003 0.00003 1.91788 A34 1.86674 0.00001 0.00000 -0.00004 -0.00004 1.86670 D1 1.74148 -0.00005 0.00000 0.00599 0.00599 1.74747 D2 -1.47575 -0.00004 0.00000 0.00593 0.00593 -1.46982 D3 -0.14750 0.00001 0.00000 -0.00054 -0.00054 -0.14803 D4 1.95213 0.00003 0.00000 -0.00047 -0.00047 1.95166 D5 -2.27848 -0.00001 0.00000 -0.00078 -0.00078 -2.27926 D6 3.07274 -0.00001 0.00000 -0.00047 -0.00047 3.07227 D7 -1.11082 0.00001 0.00000 -0.00041 -0.00041 -1.11123 D8 0.94176 -0.00002 0.00000 -0.00072 -0.00072 0.94104 D9 -3.13473 -0.00000 0.00000 -0.00037 -0.00037 -3.13510 D10 1.03819 -0.00001 0.00000 -0.00031 -0.00031 1.03789 D11 -1.02887 0.00001 0.00000 -0.00024 -0.00024 -1.02911 D12 3.13150 0.00002 0.00000 0.00026 0.00026 3.13176 D13 0.99970 0.00002 0.00000 0.00022 0.00022 0.99992 D14 -1.01812 0.00002 0.00000 0.00026 0.00026 -1.01786 D15 -1.04494 -0.00001 0.00000 0.00004 0.00004 -1.04490 D16 3.10645 -0.00001 0.00000 -0.00001 -0.00001 3.10644 D17 1.08863 -0.00001 0.00000 0.00003 0.00003 1.08866 D18 1.04387 -0.00001 0.00000 0.00000 0.00000 1.04388 D19 -1.08792 -0.00001 0.00000 -0.00004 -0.00004 -1.08796 D20 -3.10574 -0.00001 0.00000 -0.00000 -0.00000 -3.10574 D21 -3.14136 -0.00000 0.00000 -0.00065 -0.00065 3.14117 D22 -1.01019 -0.00000 0.00000 -0.00071 -0.00071 -1.01090 D23 1.01256 -0.00000 0.00000 -0.00073 -0.00073 1.01183 D24 -1.04512 -0.00000 0.00000 -0.00065 -0.00065 -1.04577 D25 1.08605 -0.00000 0.00000 -0.00072 -0.00072 1.08534 D26 3.10880 -0.00000 0.00000 -0.00073 -0.00073 3.10807 D27 1.04596 -0.00000 0.00000 -0.00066 -0.00066 1.04530 D28 -3.10605 -0.00000 0.00000 -0.00072 -0.00072 -3.10678 D29 -1.08330 -0.00000 0.00000 -0.00074 -0.00074 -1.08404 D30 -3.14041 0.00000 0.00000 0.00035 0.00035 -3.14007 D31 -1.02554 0.00000 0.00000 0.00038 0.00038 -1.02516 D32 1.02348 0.00000 0.00000 0.00037 0.00037 1.02384 D33 1.01292 0.00000 0.00000 0.00040 0.00040 1.01332 D34 3.12780 0.00000 0.00000 0.00043 0.00043 3.12823 D35 -1.10637 0.00000 0.00000 0.00042 0.00042 -1.10596 D36 -1.01151 0.00000 0.00000 0.00042 0.00042 -1.01109 D37 1.10336 0.00000 0.00000 0.00046 0.00046 1.10382 D38 -3.13081 0.00000 0.00000 0.00044 0.00044 -3.13037 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011685 0.001800 NO RMS Displacement 0.003190 0.001200 NO Predicted change in Energy= 7.350066D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001410 0.013527 0.001074 2 6 0 -0.001519 0.004113 1.204675 3 8 0 1.177127 0.001475 1.922990 4 6 0 1.611650 1.260387 2.463474 5 6 0 4.809040 2.095204 4.553729 6 6 0 3.487971 2.321315 3.811319 7 6 0 2.922399 1.031917 3.201756 8 6 0 -1.239002 -0.110469 2.066324 9 1 0 -2.136380 -0.032338 1.450864 10 1 0 -1.227158 -1.079843 2.578075 11 1 0 -1.252087 0.661056 2.843824 12 1 0 0.848787 1.664006 3.147076 13 1 0 1.745643 1.978470 1.642679 14 1 0 3.644991 0.597024 2.499751 15 1 0 2.756979 0.283679 3.987973 16 1 0 2.750901 2.755231 4.501916 17 1 0 3.638387 3.065935 3.017122 18 1 0 5.191154 3.030061 4.978464 19 1 0 4.683915 1.380742 5.376291 20 1 0 5.577113 1.694920 3.881207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203638 0.000000 3 O 2.254519 1.380286 0.000000 4 C 3.196879 2.401065 1.437286 0.000000 5 C 6.942656 6.223367 4.949271 3.910165 0.000000 6 C 5.658589 4.933615 3.779873 2.542210 1.532163 7 C 4.453105 3.687006 2.396462 1.521619 2.553002 8 C 2.410864 1.512261 2.422964 3.187976 6.901521 9 H 2.581103 2.149318 3.347144 4.091972 7.898927 10 H 3.055954 2.136207 2.716426 3.680848 7.100691 11 H 3.172494 2.163863 2.680310 2.950399 6.458933 12 H 3.652978 2.692803 2.090503 1.100990 4.224713 13 H 3.099688 2.672547 2.076125 1.098773 4.227557 14 H 4.458710 3.914818 2.603399 2.139123 2.796136 15 H 4.855621 3.928641 2.615287 2.142390 2.795113 16 H 5.945565 5.100614 4.087884 2.772670 2.162002 17 H 5.626887 5.090052 4.079931 2.770233 2.161922 18 H 7.799783 7.096598 5.883933 4.719086 1.095613 19 H 7.260475 6.422677 5.111284 4.235304 1.096687 20 H 7.000174 6.414342 5.105120 4.233637 1.096562 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.594895 4.462232 0.000000 9 H 6.537946 5.457976 1.090954 0.000000 10 H 5.943164 4.697588 1.096228 1.787332 0.000000 11 H 5.114749 4.206185 1.095412 1.789722 1.761242 12 H 2.799743 2.168500 2.945446 3.829613 3.487409 13 H 2.802900 2.170585 3.667594 4.376099 4.366439 14 H 2.172106 1.097307 4.953968 5.909358 5.153238 15 H 2.171984 1.097889 4.451511 5.521027 4.440760 16 H 1.099308 2.165557 5.483035 6.400388 5.850975 17 H 1.099014 2.164245 5.897667 6.737981 6.407321 18 H 2.182976 3.506639 7.725956 8.689937 7.990489 19 H 2.182681 2.820144 6.946980 7.995135 6.987508 20 H 2.182148 2.819349 7.280979 8.269701 7.462946 11 12 13 14 15 11 H 0.000000 12 H 2.347668 0.000000 13 H 3.487795 1.779452 0.000000 14 H 4.909569 3.062065 2.500098 0.000000 15 H 4.186180 2.500721 3.065211 1.761124 0.000000 16 H 4.812355 2.577673 3.128760 3.076673 2.524429 17 H 5.452542 3.124765 2.579564 2.522546 3.075773 18 H 7.189175 4.906755 4.909670 3.801882 3.801170 19 H 6.493647 4.444979 4.788588 3.157223 2.616114 20 H 6.984484 4.785078 4.446523 2.616656 3.155338 16 17 18 19 20 16 H 0.000000 17 H 1.757493 0.000000 18 H 2.501492 2.501847 0.000000 19 H 2.527902 3.081993 1.770822 0.000000 20 H 3.081722 2.526852 1.770745 1.769686 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.854531 -1.192033 0.213857 2 6 0 2.249221 -0.188878 -0.061866 3 8 0 0.961230 -0.239991 -0.555482 4 6 0 -0.102807 0.011040 0.377579 5 6 0 -3.969042 0.017228 -0.206863 6 6 0 -2.636795 0.133888 0.540820 7 6 0 -1.424020 -0.103445 -0.368485 8 6 0 2.826152 1.208102 -0.011564 9 1 0 3.814282 1.192282 0.450529 10 1 0 2.904081 1.597375 -1.033381 11 1 0 2.167753 1.888020 0.539934 12 1 0 0.006448 1.014379 0.817526 13 1 0 -0.049248 -0.724269 1.192290 14 1 0 -1.481176 -1.100918 -0.822209 15 1 0 -1.424645 0.619407 -1.194830 16 1 0 -2.562150 1.129801 1.000237 17 1 0 -2.619059 -0.587459 1.369781 18 1 0 -4.817691 0.190357 0.464099 19 1 0 -4.031752 0.749237 -1.021082 20 1 0 -4.089184 -0.979640 -0.647621 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4027658 0.6986762 0.6690528 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3038815407 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514259/Gau-21299.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002487 -0.000022 -0.000183 Ang= 0.29 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) = -386.313954014 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0094 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 8 0.000025691 -0.000015881 0.000040419 2 6 -0.000064798 0.000058685 -0.000059812 3 8 0.000065432 -0.000054624 0.000002084 4 6 -0.000010674 0.000025363 0.000013186 5 6 -0.000000489 -0.000000836 -0.000002247 6 6 0.000001251 -0.000000617 -0.000001794 7 6 -0.000003203 0.000003390 -0.000003196 8 6 -0.000016401 -0.000010976 -0.000000773 9 1 -0.000005444 0.000001558 0.000010416 10 1 0.000003007 -0.000001811 0.000000585 11 1 0.000000958 -0.000006028 -0.000004864 12 1 0.000006684 0.000007772 -0.000000045 13 1 0.000000849 -0.000003257 -0.000000114 14 1 0.000002811 -0.000001332 0.000001521 15 1 -0.000001886 -0.000000270 -0.000000487 16 1 -0.000000396 -0.000003126 0.000003042 17 1 -0.000003342 0.000002587 0.000002305 18 1 -0.000000222 -0.000000137 -0.000000791 19 1 -0.000000040 0.000000521 0.000000381 20 1 0.000000213 -0.000000980 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065432 RMS 0.000019490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055781 RMS 0.000010621 Search for a saddle point. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01075 0.00211 0.00326 0.00486 0.00612 Eigenvalues --- 0.01197 0.03478 0.03567 0.04499 0.04793 Eigenvalues --- 0.04848 0.05342 0.05460 0.05481 0.05841 Eigenvalues --- 0.07177 0.07461 0.08345 0.08346 0.11192 Eigenvalues --- 0.12201 0.12217 0.13641 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16228 0.21893 Eigenvalues --- 0.21911 0.21972 0.24839 0.25012 0.25124 Eigenvalues --- 0.29033 0.29224 0.30211 0.31134 0.33579 Eigenvalues --- 0.33759 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34052 0.34065 0.34105 0.34172 0.34203 Eigenvalues --- 0.34704 0.39969 0.49061 1.03047 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D5 D3 1 -0.73443 -0.64877 0.09551 0.08727 0.07873 A3 A1 A4 A31 A6 1 -0.04995 0.04968 -0.03992 -0.03876 -0.03401 RFO step: Lambda0=1.704141715D-10 Lambda=-6.82367217D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052976 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27455 -0.00004 0.00000 -0.00004 -0.00004 2.27450 R2 2.60836 0.00006 0.00000 0.00012 0.00012 2.60849 R3 2.85776 0.00002 0.00000 0.00007 0.00007 2.85783 R4 2.71608 0.00003 0.00000 0.00008 0.00008 2.71615 R5 2.87544 -0.00001 0.00000 -0.00002 -0.00002 2.87542 R6 2.08057 -0.00000 0.00000 -0.00001 -0.00001 2.08056 R7 2.07638 -0.00000 0.00000 -0.00001 -0.00001 2.07637 R8 2.89537 -0.00000 0.00000 -0.00001 -0.00001 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07244 R11 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R12 2.89935 -0.00000 0.00000 -0.00001 -0.00001 2.89934 R13 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R15 2.07361 0.00000 0.00000 0.00001 0.00001 2.07362 R16 2.07471 0.00000 0.00000 -0.00000 -0.00000 2.07471 R17 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R18 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R19 2.07003 -0.00001 0.00000 -0.00002 -0.00002 2.07001 A1 2.11804 -0.00003 0.00000 -0.00016 -0.00016 2.11787 A2 2.17782 0.00002 0.00000 0.00009 0.00009 2.17791 A3 1.98460 0.00001 0.00000 0.00005 0.00005 1.98465 A4 2.04000 -0.00003 0.00000 -0.00013 -0.00013 2.03988 A5 1.88743 -0.00000 0.00000 -0.00001 -0.00001 1.88741 A6 1.92315 0.00001 0.00000 0.00013 0.00013 1.92328 A7 1.90539 -0.00000 0.00000 -0.00005 -0.00005 1.90534 A8 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A9 1.93427 0.00000 0.00000 -0.00004 -0.00004 1.93423 A10 1.88465 -0.00000 0.00000 -0.00001 -0.00001 1.88464 A11 1.94189 -0.00000 0.00000 -0.00001 -0.00001 1.94189 A12 1.94035 0.00000 0.00000 0.00000 0.00000 1.94036 A13 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A14 1.88064 0.00000 0.00000 -0.00000 -0.00000 1.88064 A15 1.88067 0.00000 0.00000 0.00000 0.00000 1.88068 A16 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A17 1.96744 -0.00000 0.00000 -0.00001 -0.00001 1.96743 A18 1.90918 0.00000 0.00000 -0.00000 -0.00000 1.90918 A19 1.90936 0.00000 0.00000 0.00001 0.00001 1.90937 A20 1.91150 -0.00000 0.00000 -0.00002 -0.00002 1.91148 A21 1.91001 0.00000 0.00000 0.00002 0.00002 1.91003 A22 1.85282 -0.00000 0.00000 -0.00000 -0.00000 1.85282 A23 1.96505 -0.00000 0.00000 -0.00001 -0.00001 1.96505 A24 1.89268 0.00000 0.00000 0.00002 0.00002 1.89270 A25 1.89652 0.00000 0.00000 -0.00001 -0.00001 1.89652 A26 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92250 A27 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A28 1.86215 -0.00000 0.00000 -0.00001 -0.00001 1.86214 A29 1.92436 0.00002 0.00000 0.00015 0.00015 1.92450 A30 1.90091 -0.00001 0.00000 -0.00006 -0.00006 1.90085 A31 1.93995 -0.00000 0.00000 -0.00002 -0.00002 1.93992 A32 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91302 A33 1.91788 -0.00001 0.00000 -0.00004 -0.00004 1.91784 A34 1.86670 -0.00000 0.00000 -0.00003 -0.00003 1.86667 D1 1.74747 0.00000 0.00000 -0.00009 -0.00009 1.74739 D2 -1.46982 -0.00001 0.00000 -0.00049 -0.00049 -1.47031 D3 -0.14803 -0.00001 0.00000 -0.00037 -0.00037 -0.14840 D4 1.95166 -0.00001 0.00000 -0.00031 -0.00031 1.95135 D5 -2.27926 -0.00001 0.00000 -0.00040 -0.00040 -2.27967 D6 3.07227 0.00001 0.00000 0.00006 0.00006 3.07233 D7 -1.11123 0.00001 0.00000 0.00012 0.00012 -1.11111 D8 0.94104 0.00001 0.00000 0.00003 0.00003 0.94107 D9 -3.13510 -0.00000 0.00000 -0.00008 -0.00008 -3.13517 D10 1.03789 0.00000 0.00000 -0.00014 -0.00014 1.03774 D11 -1.02911 -0.00000 0.00000 -0.00017 -0.00017 -1.02928 D12 3.13176 -0.00000 0.00000 0.00005 0.00005 3.13180 D13 0.99992 -0.00000 0.00000 0.00004 0.00004 0.99995 D14 -1.01786 -0.00000 0.00000 0.00004 0.00004 -1.01782 D15 -1.04490 0.00000 0.00000 0.00019 0.00019 -1.04471 D16 3.10644 0.00000 0.00000 0.00018 0.00018 3.10662 D17 1.08866 0.00000 0.00000 0.00019 0.00019 1.08885 D18 1.04388 0.00000 0.00000 0.00014 0.00014 1.04402 D19 -1.08796 0.00000 0.00000 0.00013 0.00013 -1.08783 D20 -3.10574 0.00000 0.00000 0.00013 0.00013 -3.10561 D21 3.14117 -0.00000 0.00000 -0.00032 -0.00032 3.14086 D22 -1.01090 -0.00000 0.00000 -0.00035 -0.00035 -1.01125 D23 1.01183 -0.00000 0.00000 -0.00034 -0.00034 1.01149 D24 -1.04577 -0.00000 0.00000 -0.00032 -0.00032 -1.04610 D25 1.08534 -0.00000 0.00000 -0.00035 -0.00035 1.08498 D26 3.10807 -0.00000 0.00000 -0.00035 -0.00035 3.10772 D27 1.04530 -0.00000 0.00000 -0.00032 -0.00032 1.04498 D28 -3.10678 -0.00000 0.00000 -0.00035 -0.00035 -3.10712 D29 -1.08404 -0.00000 0.00000 -0.00034 -0.00034 -1.08438 D30 -3.14007 0.00000 0.00000 0.00094 0.00094 -3.13912 D31 -1.02516 0.00000 0.00000 0.00096 0.00096 -1.02419 D32 1.02384 0.00000 0.00000 0.00096 0.00096 1.02480 D33 1.01332 0.00000 0.00000 0.00096 0.00096 1.01428 D34 3.12823 0.00000 0.00000 0.00098 0.00098 3.12921 D35 -1.10596 0.00000 0.00000 0.00098 0.00098 -1.10498 D36 -1.01109 0.00000 0.00000 0.00096 0.00096 -1.01012 D37 1.10382 0.00000 0.00000 0.00098 0.00098 1.10480 D38 -3.13037 0.00000 0.00000 0.00098 0.00098 -3.12939 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001558 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-3.403315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3803 -DE/DX = 0.0001 ! ! R3 R(2,8) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5216 -DE/DX = 0.0 ! ! R6 R(4,12) 1.101 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0988 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.3545 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.7799 -DE/DX = 0.0 ! ! A3 A(3,2,8) 113.7093 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.8836 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.1415 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.1885 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1707 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5273 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.8256 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9828 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2623 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.174 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1389 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7526 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7547 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5841 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7261 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3878 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3985 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5208 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4355 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.159 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5893 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4428 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6627 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1513 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1074 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6934 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.2574 -DE/DX = 0.0 ! ! A30 A(2,8,10) 108.914 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1508 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.6077 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8862 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.954 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 100.1229 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) -84.2142 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) -8.4816 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 111.8218 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -130.5923 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) 176.0281 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -63.6685 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 53.9174 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.6277 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.4664 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.9639 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.4365 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.291 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.3191 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8685 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9859 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3759 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8097 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3358 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9459 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.976 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9205 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9737 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9184 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1852 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0794 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8913 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0051 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1109 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9125 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7371 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6619 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0589 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2343 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3667 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9311 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2443 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001410 0.013527 0.001074 2 6 0 -0.001519 0.004113 1.204675 3 8 0 1.177127 0.001475 1.922990 4 6 0 1.611650 1.260387 2.463474 5 6 0 4.809040 2.095204 4.553729 6 6 0 3.487971 2.321315 3.811319 7 6 0 2.922399 1.031917 3.201756 8 6 0 -1.239002 -0.110469 2.066324 9 1 0 -2.136380 -0.032338 1.450864 10 1 0 -1.227158 -1.079843 2.578075 11 1 0 -1.252087 0.661056 2.843824 12 1 0 0.848787 1.664006 3.147076 13 1 0 1.745643 1.978470 1.642679 14 1 0 3.644991 0.597024 2.499751 15 1 0 2.756979 0.283679 3.987973 16 1 0 2.750901 2.755231 4.501916 17 1 0 3.638387 3.065935 3.017122 18 1 0 5.191154 3.030061 4.978464 19 1 0 4.683915 1.380742 5.376291 20 1 0 5.577113 1.694920 3.881207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203638 0.000000 3 O 2.254519 1.380286 0.000000 4 C 3.196879 2.401065 1.437286 0.000000 5 C 6.942656 6.223367 4.949271 3.910165 0.000000 6 C 5.658589 4.933615 3.779873 2.542210 1.532163 7 C 4.453105 3.687006 2.396462 1.521619 2.553002 8 C 2.410864 1.512261 2.422964 3.187976 6.901521 9 H 2.581103 2.149318 3.347144 4.091972 7.898927 10 H 3.055954 2.136207 2.716426 3.680848 7.100691 11 H 3.172494 2.163863 2.680310 2.950399 6.458933 12 H 3.652978 2.692803 2.090503 1.100990 4.224713 13 H 3.099688 2.672547 2.076125 1.098773 4.227557 14 H 4.458710 3.914818 2.603399 2.139123 2.796136 15 H 4.855621 3.928641 2.615287 2.142390 2.795113 16 H 5.945565 5.100614 4.087884 2.772670 2.162002 17 H 5.626887 5.090052 4.079931 2.770233 2.161922 18 H 7.799783 7.096598 5.883933 4.719086 1.095613 19 H 7.260475 6.422677 5.111284 4.235304 1.096687 20 H 7.000174 6.414342 5.105120 4.233637 1.096562 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.594895 4.462232 0.000000 9 H 6.537946 5.457976 1.090954 0.000000 10 H 5.943164 4.697588 1.096228 1.787332 0.000000 11 H 5.114749 4.206185 1.095412 1.789722 1.761242 12 H 2.799743 2.168500 2.945446 3.829613 3.487409 13 H 2.802900 2.170585 3.667594 4.376099 4.366439 14 H 2.172106 1.097307 4.953968 5.909358 5.153238 15 H 2.171984 1.097889 4.451511 5.521027 4.440760 16 H 1.099308 2.165557 5.483035 6.400388 5.850975 17 H 1.099014 2.164245 5.897667 6.737981 6.407321 18 H 2.182976 3.506639 7.725956 8.689937 7.990489 19 H 2.182681 2.820144 6.946980 7.995135 6.987508 20 H 2.182148 2.819349 7.280979 8.269701 7.462946 11 12 13 14 15 11 H 0.000000 12 H 2.347668 0.000000 13 H 3.487795 1.779452 0.000000 14 H 4.909569 3.062065 2.500098 0.000000 15 H 4.186180 2.500721 3.065211 1.761124 0.000000 16 H 4.812355 2.577673 3.128760 3.076673 2.524429 17 H 5.452542 3.124765 2.579564 2.522546 3.075773 18 H 7.189175 4.906755 4.909670 3.801882 3.801170 19 H 6.493647 4.444979 4.788588 3.157223 2.616114 20 H 6.984484 4.785078 4.446523 2.616656 3.155338 16 17 18 19 20 16 H 0.000000 17 H 1.757493 0.000000 18 H 2.501492 2.501847 0.000000 19 H 2.527902 3.081993 1.770822 0.000000 20 H 3.081722 2.526852 1.770745 1.769686 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.854531 -1.192033 0.213857 2 6 0 2.249221 -0.188878 -0.061866 3 8 0 0.961230 -0.239991 -0.555482 4 6 0 -0.102807 0.011040 0.377579 5 6 0 -3.969042 0.017228 -0.206863 6 6 0 -2.636795 0.133888 0.540820 7 6 0 -1.424020 -0.103445 -0.368485 8 6 0 2.826152 1.208102 -0.011564 9 1 0 3.814282 1.192282 0.450529 10 1 0 2.904081 1.597375 -1.033381 11 1 0 2.167753 1.888020 0.539934 12 1 0 0.006448 1.014379 0.817526 13 1 0 -0.049248 -0.724269 1.192290 14 1 0 -1.481176 -1.100918 -0.822209 15 1 0 -1.424645 0.619407 -1.194830 16 1 0 -2.562150 1.129801 1.000237 17 1 0 -2.619059 -0.587459 1.369781 18 1 0 -4.817691 0.190357 0.464099 19 1 0 -4.031752 0.749237 -1.021082 20 1 0 -4.089184 -0.979640 -0.647621 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4027658 0.6986762 0.6690528 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16499 -19.14224 -10.31814 -10.24810 -10.19880 Alpha occ. eigenvalues -- -10.19142 -10.18892 -10.18010 -1.08514 -1.01301 Alpha occ. eigenvalues -- -0.80465 -0.75430 -0.72797 -0.64586 -0.59077 Alpha occ. eigenvalues -- -0.56177 -0.49778 -0.48960 -0.47082 -0.45683 Alpha occ. eigenvalues -- -0.43257 -0.42789 -0.41645 -0.40279 -0.38346 Alpha occ. eigenvalues -- -0.37032 -0.34719 -0.34398 -0.33532 -0.33412 Alpha occ. eigenvalues -- -0.28304 -0.26621 Alpha virt. eigenvalues -- -0.00629 0.08071 0.08799 0.11827 0.12023 Alpha virt. eigenvalues -- 0.13900 0.14446 0.15167 0.15906 0.17260 Alpha virt. eigenvalues -- 0.18146 0.18771 0.19501 0.20706 0.21619 Alpha virt. eigenvalues -- 0.23981 0.25394 0.27364 0.32019 0.34971 Alpha virt. eigenvalues -- 0.48216 0.50531 0.52056 0.54268 0.54541 Alpha virt. eigenvalues -- 0.55862 0.56999 0.58160 0.60035 0.62167 Alpha virt. eigenvalues -- 0.62609 0.66727 0.68459 0.68837 0.70227 Alpha virt. eigenvalues -- 0.74374 0.79842 0.81439 0.82968 0.83881 Alpha virt. eigenvalues -- 0.85385 0.85819 0.89530 0.89853 0.90449 Alpha virt. eigenvalues -- 0.91323 0.91823 0.93446 0.94353 0.96769 Alpha virt. eigenvalues -- 0.98171 0.99228 1.03416 1.05629 1.08796 Alpha virt. eigenvalues -- 1.13033 1.17621 1.19927 1.31373 1.36827 Alpha virt. eigenvalues -- 1.38392 1.39969 1.43573 1.44533 1.51438 Alpha virt. eigenvalues -- 1.57143 1.61718 1.68768 1.75059 1.77025 Alpha virt. eigenvalues -- 1.77568 1.80220 1.82811 1.86791 1.87279 Alpha virt. eigenvalues -- 1.90856 1.91276 1.93647 1.94193 1.99494 Alpha virt. eigenvalues -- 2.00485 2.01776 2.06373 2.08125 2.13167 Alpha virt. eigenvalues -- 2.18155 2.20423 2.25582 2.26354 2.29722 Alpha virt. eigenvalues -- 2.34567 2.38972 2.39401 2.41195 2.49474 Alpha virt. eigenvalues -- 2.55569 2.62752 2.63698 2.70056 2.77479 Alpha virt. eigenvalues -- 2.89135 2.94524 2.96982 3.07729 3.92955 Alpha virt. eigenvalues -- 4.09554 4.13212 4.19364 4.25997 4.36855 Alpha virt. eigenvalues -- 4.46514 4.53027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.953606 0.609330 -0.080912 -0.001462 -0.000000 0.000002 2 C 0.609330 4.333427 0.235126 -0.010724 0.000000 -0.000034 3 O -0.080912 0.235126 8.317690 0.216866 -0.000038 0.002319 4 C -0.001462 -0.010724 0.216866 4.839141 0.003304 -0.035293 5 C -0.000000 0.000000 -0.000038 0.003304 5.052246 0.375535 6 C 0.000002 -0.000034 0.002319 -0.035293 0.375535 4.972499 7 C -0.000078 0.001598 -0.040160 0.387336 -0.040050 0.359793 8 C -0.089886 0.328987 -0.105136 -0.003804 -0.000000 0.000017 9 H 0.004672 -0.020850 0.003730 0.000009 0.000000 -0.000000 10 H 0.000374 -0.021694 0.002225 0.000002 -0.000000 -0.000000 11 H 0.001866 -0.019557 0.001020 0.000702 0.000000 -0.000002 12 H -0.000525 -0.004226 -0.042339 0.351578 -0.000075 -0.000230 13 H 0.004078 -0.001855 -0.041586 0.364662 -0.000081 -0.000336 14 H -0.000012 0.000092 0.002968 -0.037192 -0.003121 -0.034589 15 H 0.000003 -0.000031 0.002825 -0.036947 -0.003235 -0.035378 16 H -0.000000 0.000003 -0.000013 -0.004043 -0.037616 0.376112 17 H -0.000000 -0.000001 -0.000012 -0.003750 -0.037326 0.377309 18 H 0.000000 -0.000000 0.000000 -0.000125 0.373597 -0.028083 19 H -0.000000 0.000000 -0.000000 0.000036 0.378610 -0.034968 20 H 0.000000 0.000000 -0.000000 0.000039 0.379153 -0.034860 7 8 9 10 11 12 1 O -0.000078 -0.089886 0.004672 0.000374 0.001866 -0.000525 2 C 0.001598 0.328987 -0.020850 -0.021694 -0.019557 -0.004226 3 O -0.040160 -0.105136 0.003730 0.002225 0.001020 -0.042339 4 C 0.387336 -0.003804 0.000009 0.000002 0.000702 0.351578 5 C -0.040050 -0.000000 0.000000 -0.000000 0.000000 -0.000075 6 C 0.359793 0.000017 -0.000000 -0.000000 -0.000002 -0.000230 7 C 5.018334 -0.000207 0.000002 -0.000024 -0.000024 -0.038586 8 C -0.000207 5.329156 0.350271 0.359070 0.350482 0.004913 9 H 0.000002 0.350271 0.526112 -0.021776 -0.024260 -0.000372 10 H -0.000024 0.359070 -0.021776 0.518525 -0.025048 0.000103 11 H -0.000024 0.350482 -0.024260 -0.025048 0.541609 0.003593 12 H -0.038586 0.004913 -0.000372 0.000103 0.003593 0.652995 13 H -0.039229 0.000054 0.000057 0.000010 -0.000172 -0.056507 14 H 0.372680 0.000013 -0.000000 0.000002 0.000001 0.006392 15 H 0.369810 0.000007 0.000001 0.000004 0.000015 -0.007771 16 H -0.040109 -0.000002 0.000000 0.000000 -0.000003 0.005132 17 H -0.039929 -0.000000 0.000000 -0.000000 0.000000 -0.000633 18 H 0.003915 0.000000 -0.000000 0.000000 0.000000 0.000005 19 H -0.004428 -0.000000 -0.000000 0.000000 0.000000 0.000005 20 H -0.004315 -0.000000 0.000000 0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 O 0.004078 -0.000012 0.000003 -0.000000 -0.000000 0.000000 2 C -0.001855 0.000092 -0.000031 0.000003 -0.000001 -0.000000 3 O -0.041586 0.002968 0.002825 -0.000013 -0.000012 0.000000 4 C 0.364662 -0.037192 -0.036947 -0.004043 -0.003750 -0.000125 5 C -0.000081 -0.003121 -0.003235 -0.037616 -0.037326 0.373597 6 C -0.000336 -0.034589 -0.035378 0.376112 0.377309 -0.028083 7 C -0.039229 0.372680 0.369810 -0.040109 -0.039929 0.003915 8 C 0.000054 0.000013 0.000007 -0.000002 -0.000000 0.000000 9 H 0.000057 -0.000000 0.000001 0.000000 0.000000 -0.000000 10 H 0.000010 0.000002 0.000004 0.000000 -0.000000 0.000000 11 H -0.000172 0.000001 0.000015 -0.000003 0.000000 0.000000 12 H -0.056507 0.006392 -0.007771 0.005132 -0.000633 0.000005 13 H 0.619226 -0.007377 0.006177 -0.000561 0.004924 0.000004 14 H -0.007377 0.578659 -0.037817 0.005563 -0.005283 -0.000012 15 H 0.006177 -0.037817 0.592147 -0.005305 0.005655 -0.000013 16 H -0.000561 0.005563 -0.005305 0.609686 -0.040287 -0.002756 17 H 0.004924 -0.005283 0.005655 -0.040287 0.603595 -0.002726 18 H 0.000004 -0.000012 -0.000013 -0.002756 -0.002726 0.571345 19 H 0.000004 -0.000362 0.004479 -0.004481 0.005145 -0.030760 20 H 0.000005 0.004402 -0.000368 0.005171 -0.004470 -0.030557 19 20 1 O -0.000000 0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000036 0.000039 5 C 0.378610 0.379153 6 C -0.034968 -0.034860 7 C -0.004428 -0.004315 8 C -0.000000 -0.000000 9 H -0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 -0.000000 12 H 0.000005 0.000004 13 H 0.000004 0.000005 14 H -0.000362 0.004402 15 H 0.004479 -0.000368 16 H -0.004481 0.005171 17 H 0.005145 -0.004470 18 H -0.030760 -0.030557 19 H 0.573607 -0.032163 20 H -0.032163 0.570358 Mulliken charges: 1 1 O -0.401056 2 C 0.570409 3 O -0.474572 4 C -0.030334 5 C -0.440902 6 C -0.259813 7 C -0.266328 8 C -0.523937 9 H 0.182404 10 H 0.188227 11 H 0.169778 12 H 0.126544 13 H 0.148502 14 H 0.154993 15 H 0.145742 16 H 0.133509 17 H 0.137791 18 H 0.146166 19 H 0.145276 20 H 0.147600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.401056 2 C 0.570409 3 O -0.474572 4 C 0.244713 5 C -0.001860 6 C 0.011486 7 C 0.034407 8 C 0.016472 Electronic spatial extent (au): = 1729.5931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8198 Y= 2.6832 Z= 0.5900 Tot= 3.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1159 YY= -51.1521 ZZ= -49.5031 XY= 7.6573 XZ= -1.0097 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1922 YY= -0.2284 ZZ= 1.4206 XY= 7.6573 XZ= -1.0097 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2466 YYY= -0.6603 ZZZ= -1.6061 XYY= -1.6019 XXY= 19.6812 XXZ= -4.2695 XZZ= 6.2961 YZZ= -0.9677 YYZ= -1.2367 XYZ= 1.0412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.0544 YYYY= -206.2056 ZZZZ= -124.2779 XXXY= 51.8378 XXXZ= -21.5341 YYYX= 0.2107 YYYZ= 0.7685 ZZZX= -2.0575 ZZZY= -3.5910 XXYY= -373.7014 XXZZ= -339.0478 YYZZ= -51.5522 XXYZ= 3.8947 YYXZ= -1.2882 ZZXY= -2.5886 N-N= 3.743038815407D+02 E-N=-1.648272695242D+03 KE= 3.827079224214D+02 B after Tr= 0.004113 -0.011334 -0.000048 Rot= 0.999999 0.001053 0.000463 0.000308 Ang= 0.14 deg. Final structure in terms of initial Z-matrix: O C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,4,D2,0 C,5,B5,4,A4,3,D3,0 C,4,B6,3,A5,6,D4,0 C,2,B7,1,A6,3,D5,0 H,8,B8,2,A7,7,D6,0 H,8,B9,2,A8,9,D7,0 H,8,B10,2,A9,9,D8,0 H,4,B11,3,A10,7,D9,0 H,4,B12,3,A11,7,D10,0 H,7,B13,4,A12,6,D11,0 H,7,B14,4,A13,6,D12,0 H,6,B15,5,A14,7,D13,0 H,6,B16,5,A15,7,D14,0 H,5,B17,6,A16,17,D15,0 H,5,B18,6,A17,18,D16,0 H,5,B19,6,A18,18,D17,0 Variables: B1=1.20363774 B2=1.38028626 B3=1.43728646 B4=6.94265597 B5=1.53216271 B6=1.52161903 B7=1.51226067 B8=1.0909541 B9=1.09622814 B10=1.09541228 B11=1.10099035 B12=1.09877288 B13=1.09730733 B14=1.09788919 B15=1.0993083 B16=1.09901406 B17=1.09561333 B18=1.09668679 B19=1.09656219 A1=121.35452311 A2=116.88364553 A3=49.20737618 A4=21.16085764 A5=108.1415299 A6=124.77986513 A7=110.25743398 A8=108.91395181 A9=111.1507843 A10=110.18852993 A11=109.17070869 A12=108.4428486 A13=108.66267301 A14=109.38776556 A15=109.39854964 A16=111.2623489 A17=111.17396399 A18=111.1389276 D1=100.12287634 D2=14.37042278 D3=179.42248147 D4=-0.51005216 D5=-175.16409974 D6=158.3087005 D7=120.30342098 D8=-122.11064784 D9=-120.90581766 D10=120.66388174 D11=-122.14551178 D12=122.24441021 D13=122.10355688 D14=-122.00223053 D15=57.97373873 D16=120.1056249 D17=-120.08464902 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FTS\RB3LYP\6-31G(d)\C6H12O2\BESSELMAN\31-Aug-202 0\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ\\C6H12O2 n-butyl acetate (100°)\\0,1\O,-0.0014096016,0.01352 65184,0.0010737721\C,-0.0015190328,0.0041131174,1.2046746971\O,1.17712 67653,0.0014750229,1.9229902873\C,1.6116495142,1.2603871437,2.46347396 97\C,4.8090398711,2.0952042235,4.5537285731\C,3.4879705115,2.321314918 2,3.8113188102\C,2.9223992844,1.0319172429,3.201756439\C,-1.2390020975 ,-0.1104689995,2.0663236593\H,-2.1363795511,-0.0323380305,1.4508643997 \H,-1.2271581211,-1.07984301,2.578075431\H,-1.2520873316,0.6610557884, 2.8438237135\H,0.8487870872,1.6640062396,3.147076403\H,1.7456428772,1. 978470338,1.6426791372\H,3.6449913324,0.5970242258,2.4997506257\H,2.75 69789339,0.2836791936,3.9879730777\H,2.7509013152,2.7552305164,4.50191 63709\H,3.6383868002,3.0659347743,3.0171222879\H,5.1911542822,3.030060 6769,4.9784644467\H,4.6839145843,1.3807416591,5.376290921\H,5.57711286 3,1.6949201692,3.8812070605\\Version=ES64L-G16RevC.01\State=1-A\HF=-38 6.313954\RMSD=7.545e-09\RMSF=1.949e-05\Dipole=-0.0851325,0.5058818,1.1 906942\Quadrupole=4.0860795,1.1789629,-5.2650424,0.9261331,-2.5862103, -1.8681128\PG=C01 [X(C6H12O2)]\\@ The archive entry for this job was punched. EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 12 minutes 17.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:35:47 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-13362/514259/Gau-21299.chk" --------------------------------- C6H12O2 n-butyl acetate (100°) --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0014096016,0.0135265184,0.0010737721 C,0,-0.0015190328,0.0041131174,1.2046746971 O,0,1.1771267653,0.0014750229,1.9229902873 C,0,1.6116495142,1.2603871437,2.4634739697 C,0,4.8090398711,2.0952042235,4.5537285731 C,0,3.4879705115,2.3213149182,3.8113188102 C,0,2.9223992844,1.0319172429,3.201756439 C,0,-1.2390020975,-0.1104689995,2.0663236593 H,0,-2.1363795511,-0.0323380305,1.4508643997 H,0,-1.2271581211,-1.07984301,2.578075431 H,0,-1.2520873316,0.6610557884,2.8438237135 H,0,0.8487870872,1.6640062396,3.147076403 H,0,1.7456428772,1.978470338,1.6426791372 H,0,3.6449913324,0.5970242258,2.4997506257 H,0,2.7569789339,0.2836791936,3.9879730777 H,0,2.7509013152,2.7552305164,4.5019163709 H,0,3.6383868002,3.0659347743,3.0171222879 H,0,5.1911542822,3.0300606769,4.9784644467 H,0,4.6839145843,1.3807416591,5.376290921 H,0,5.577112863,1.6949201692,3.8812070605 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3803 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4373 calculate D2E/DX2 analytically ! ! R5 R(4,7) 1.5216 calculate D2E/DX2 analytically ! ! R6 R(4,12) 1.101 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.0988 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5322 calculate D2E/DX2 analytically ! ! R9 R(5,18) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(5,19) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(5,20) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5343 calculate D2E/DX2 analytically ! ! R13 R(6,16) 1.0993 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.099 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0973 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.091 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 121.3545 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 124.7799 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 113.7093 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 116.8836 calculate D2E/DX2 analytically ! ! A5 A(3,4,7) 108.1415 calculate D2E/DX2 analytically ! ! A6 A(3,4,12) 110.1885 calculate D2E/DX2 analytically ! ! A7 A(3,4,13) 109.1707 calculate D2E/DX2 analytically ! ! A8 A(7,4,12) 110.5273 calculate D2E/DX2 analytically ! ! A9 A(7,4,13) 110.8256 calculate D2E/DX2 analytically ! ! A10 A(12,4,13) 107.9828 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 111.2623 calculate D2E/DX2 analytically ! ! A12 A(6,5,19) 111.174 calculate D2E/DX2 analytically ! ! A13 A(6,5,20) 111.1389 calculate D2E/DX2 analytically ! ! A14 A(18,5,19) 107.7526 calculate D2E/DX2 analytically ! ! A15 A(18,5,20) 107.7547 calculate D2E/DX2 analytically ! ! A16 A(19,5,20) 107.5841 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 112.7261 calculate D2E/DX2 analytically ! ! A18 A(5,6,16) 109.3878 calculate D2E/DX2 analytically ! ! A19 A(5,6,17) 109.3985 calculate D2E/DX2 analytically ! ! A20 A(7,6,16) 109.5208 calculate D2E/DX2 analytically ! ! A21 A(7,6,17) 109.4355 calculate D2E/DX2 analytically ! ! A22 A(16,6,17) 106.159 calculate D2E/DX2 analytically ! ! A23 A(4,7,6) 112.5893 calculate D2E/DX2 analytically ! ! A24 A(4,7,14) 108.4428 calculate D2E/DX2 analytically ! ! A25 A(4,7,15) 108.6627 calculate D2E/DX2 analytically ! ! A26 A(6,7,14) 110.1513 calculate D2E/DX2 analytically ! ! A27 A(6,7,15) 110.1074 calculate D2E/DX2 analytically ! ! A28 A(14,7,15) 106.6934 calculate D2E/DX2 analytically ! ! A29 A(2,8,9) 110.2574 calculate D2E/DX2 analytically ! ! A30 A(2,8,10) 108.914 calculate D2E/DX2 analytically ! ! A31 A(2,8,11) 111.1508 calculate D2E/DX2 analytically ! ! A32 A(9,8,10) 109.6077 calculate D2E/DX2 analytically ! ! A33 A(9,8,11) 109.8862 calculate D2E/DX2 analytically ! ! A34 A(10,8,11) 106.954 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 100.1229 calculate D2E/DX2 analytically ! ! D2 D(8,2,3,4) -84.2142 calculate D2E/DX2 analytically ! ! D3 D(1,2,8,9) -8.4816 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,10) 111.8218 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,11) -130.5923 calculate D2E/DX2 analytically ! ! D6 D(3,2,8,9) 176.0281 calculate D2E/DX2 analytically ! ! D7 D(3,2,8,10) -63.6685 calculate D2E/DX2 analytically ! ! D8 D(3,2,8,11) 53.9174 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,7) -179.6277 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) 59.4664 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,13) -58.9639 calculate D2E/DX2 analytically ! ! D12 D(3,4,7,6) 179.4365 calculate D2E/DX2 analytically ! ! D13 D(3,4,7,14) 57.291 calculate D2E/DX2 analytically ! ! D14 D(3,4,7,15) -58.3191 calculate D2E/DX2 analytically ! ! D15 D(12,4,7,6) -59.8685 calculate D2E/DX2 analytically ! ! D16 D(12,4,7,14) 177.9859 calculate D2E/DX2 analytically ! ! D17 D(12,4,7,15) 62.3759 calculate D2E/DX2 analytically ! ! D18 D(13,4,7,6) 59.8097 calculate D2E/DX2 analytically ! ! D19 D(13,4,7,14) -62.3358 calculate D2E/DX2 analytically ! ! D20 D(13,4,7,15) -177.9459 calculate D2E/DX2 analytically ! ! D21 D(18,5,6,7) 179.976 calculate D2E/DX2 analytically ! ! D22 D(18,5,6,16) -57.9205 calculate D2E/DX2 analytically ! ! D23 D(18,5,6,17) 57.9737 calculate D2E/DX2 analytically ! ! D24 D(19,5,6,7) -59.9184 calculate D2E/DX2 analytically ! ! D25 D(19,5,6,16) 62.1852 calculate D2E/DX2 analytically ! ! D26 D(19,5,6,17) 178.0794 calculate D2E/DX2 analytically ! ! D27 D(20,5,6,7) 59.8913 calculate D2E/DX2 analytically ! ! D28 D(20,5,6,16) -178.0051 calculate D2E/DX2 analytically ! ! D29 D(20,5,6,17) -62.1109 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,4) -179.9125 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,14) -58.7371 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,15) 58.6619 calculate D2E/DX2 analytically ! ! D33 D(16,6,7,4) 58.0589 calculate D2E/DX2 analytically ! ! D34 D(16,6,7,14) 179.2343 calculate D2E/DX2 analytically ! ! D35 D(16,6,7,15) -63.3667 calculate D2E/DX2 analytically ! ! D36 D(17,6,7,4) -57.9311 calculate D2E/DX2 analytically ! ! D37 D(17,6,7,14) 63.2443 calculate D2E/DX2 analytically ! ! D38 D(17,6,7,15) -179.3567 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 8 0 -0.001410 0.013527 0.001074 2 6 0 -0.001519 0.004113 1.204675 3 8 0 1.177127 0.001475 1.922990 4 6 0 1.611650 1.260387 2.463474 5 6 0 4.809040 2.095204 4.553729 6 6 0 3.487971 2.321315 3.811319 7 6 0 2.922399 1.031917 3.201756 8 6 0 -1.239002 -0.110469 2.066324 9 1 0 -2.136380 -0.032338 1.450864 10 1 0 -1.227158 -1.079843 2.578075 11 1 0 -1.252087 0.661056 2.843824 12 1 0 0.848787 1.664006 3.147076 13 1 0 1.745643 1.978470 1.642679 14 1 0 3.644991 0.597024 2.499751 15 1 0 2.756979 0.283679 3.987973 16 1 0 2.750901 2.755231 4.501916 17 1 0 3.638387 3.065935 3.017122 18 1 0 5.191154 3.030061 4.978464 19 1 0 4.683915 1.380742 5.376291 20 1 0 5.577113 1.694920 3.881207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203638 0.000000 3 O 2.254519 1.380286 0.000000 4 C 3.196879 2.401065 1.437286 0.000000 5 C 6.942656 6.223367 4.949271 3.910165 0.000000 6 C 5.658589 4.933615 3.779873 2.542210 1.532163 7 C 4.453105 3.687006 2.396462 1.521619 2.553002 8 C 2.410864 1.512261 2.422964 3.187976 6.901521 9 H 2.581103 2.149318 3.347144 4.091972 7.898927 10 H 3.055954 2.136207 2.716426 3.680848 7.100691 11 H 3.172494 2.163863 2.680310 2.950399 6.458933 12 H 3.652978 2.692803 2.090503 1.100990 4.224713 13 H 3.099688 2.672547 2.076125 1.098773 4.227557 14 H 4.458710 3.914818 2.603399 2.139123 2.796136 15 H 4.855621 3.928641 2.615287 2.142390 2.795113 16 H 5.945565 5.100614 4.087884 2.772670 2.162002 17 H 5.626887 5.090052 4.079931 2.770233 2.161922 18 H 7.799783 7.096598 5.883933 4.719086 1.095613 19 H 7.260475 6.422677 5.111284 4.235304 1.096687 20 H 7.000174 6.414342 5.105120 4.233637 1.096562 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.594895 4.462232 0.000000 9 H 6.537946 5.457976 1.090954 0.000000 10 H 5.943164 4.697588 1.096228 1.787332 0.000000 11 H 5.114749 4.206185 1.095412 1.789722 1.761242 12 H 2.799743 2.168500 2.945446 3.829613 3.487409 13 H 2.802900 2.170585 3.667594 4.376099 4.366439 14 H 2.172106 1.097307 4.953968 5.909358 5.153238 15 H 2.171984 1.097889 4.451511 5.521027 4.440760 16 H 1.099308 2.165557 5.483035 6.400388 5.850975 17 H 1.099014 2.164245 5.897667 6.737981 6.407321 18 H 2.182976 3.506639 7.725956 8.689937 7.990489 19 H 2.182681 2.820144 6.946980 7.995135 6.987508 20 H 2.182148 2.819349 7.280979 8.269701 7.462946 11 12 13 14 15 11 H 0.000000 12 H 2.347668 0.000000 13 H 3.487795 1.779452 0.000000 14 H 4.909569 3.062065 2.500098 0.000000 15 H 4.186180 2.500721 3.065211 1.761124 0.000000 16 H 4.812355 2.577673 3.128760 3.076673 2.524429 17 H 5.452542 3.124765 2.579564 2.522546 3.075773 18 H 7.189175 4.906755 4.909670 3.801882 3.801170 19 H 6.493647 4.444979 4.788588 3.157223 2.616114 20 H 6.984484 4.785078 4.446523 2.616656 3.155338 16 17 18 19 20 16 H 0.000000 17 H 1.757493 0.000000 18 H 2.501492 2.501847 0.000000 19 H 2.527902 3.081993 1.770822 0.000000 20 H 3.081722 2.526852 1.770745 1.769686 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.854531 -1.192033 0.213857 2 6 0 2.249221 -0.188878 -0.061866 3 8 0 0.961230 -0.239991 -0.555482 4 6 0 -0.102807 0.011040 0.377579 5 6 0 -3.969042 0.017228 -0.206863 6 6 0 -2.636795 0.133888 0.540820 7 6 0 -1.424020 -0.103445 -0.368485 8 6 0 2.826152 1.208102 -0.011564 9 1 0 3.814282 1.192282 0.450529 10 1 0 2.904081 1.597375 -1.033381 11 1 0 2.167753 1.888020 0.539934 12 1 0 0.006448 1.014379 0.817526 13 1 0 -0.049248 -0.724269 1.192290 14 1 0 -1.481176 -1.100918 -0.822209 15 1 0 -1.424645 0.619407 -1.194830 16 1 0 -2.562150 1.129801 1.000237 17 1 0 -2.619059 -0.587459 1.369781 18 1 0 -4.817691 0.190357 0.464099 19 1 0 -4.031752 0.749237 -1.021082 20 1 0 -4.089184 -0.979640 -0.647621 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4027658 0.6986762 0.6690528 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3038815407 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514259/Gau-21299.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) = -386.313954014 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=66152330. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.69D-15 1.59D-09 XBig12= 4.49D+01 1.90D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.69D-15 1.59D-09 XBig12= 4.86D+00 6.88D-01. 60 vectors produced by pass 2 Test12= 5.69D-15 1.59D-09 XBig12= 4.47D-02 2.57D-02. 60 vectors produced by pass 3 Test12= 5.69D-15 1.59D-09 XBig12= 1.38D-04 1.59D-03. 60 vectors produced by pass 4 Test12= 5.69D-15 1.59D-09 XBig12= 1.28D-07 4.74D-05. 27 vectors produced by pass 5 Test12= 5.69D-15 1.59D-09 XBig12= 6.30D-11 9.11D-07. 3 vectors produced by pass 6 Test12= 5.69D-15 1.59D-09 XBig12= 3.61D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 330 with 63 vectors. Isotropic polarizability for W= 0.000000 69.84 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16499 -19.14224 -10.31814 -10.24810 -10.19880 Alpha occ. eigenvalues -- -10.19142 -10.18892 -10.18010 -1.08514 -1.01301 Alpha occ. eigenvalues -- -0.80465 -0.75430 -0.72797 -0.64586 -0.59077 Alpha occ. eigenvalues -- -0.56177 -0.49778 -0.48960 -0.47082 -0.45683 Alpha occ. eigenvalues -- -0.43257 -0.42789 -0.41645 -0.40279 -0.38346 Alpha occ. eigenvalues -- -0.37032 -0.34719 -0.34398 -0.33532 -0.33412 Alpha occ. eigenvalues -- -0.28304 -0.26621 Alpha virt. eigenvalues -- -0.00629 0.08071 0.08799 0.11827 0.12023 Alpha virt. eigenvalues -- 0.13900 0.14446 0.15167 0.15906 0.17260 Alpha virt. eigenvalues -- 0.18146 0.18771 0.19501 0.20706 0.21619 Alpha virt. eigenvalues -- 0.23981 0.25394 0.27364 0.32019 0.34971 Alpha virt. eigenvalues -- 0.48216 0.50531 0.52056 0.54268 0.54541 Alpha virt. eigenvalues -- 0.55862 0.56999 0.58160 0.60035 0.62167 Alpha virt. eigenvalues -- 0.62609 0.66727 0.68459 0.68837 0.70227 Alpha virt. eigenvalues -- 0.74374 0.79842 0.81439 0.82968 0.83881 Alpha virt. eigenvalues -- 0.85385 0.85819 0.89530 0.89853 0.90449 Alpha virt. eigenvalues -- 0.91323 0.91823 0.93446 0.94353 0.96769 Alpha virt. eigenvalues -- 0.98171 0.99228 1.03416 1.05629 1.08796 Alpha virt. eigenvalues -- 1.13033 1.17621 1.19927 1.31373 1.36827 Alpha virt. eigenvalues -- 1.38392 1.39969 1.43573 1.44533 1.51438 Alpha virt. eigenvalues -- 1.57143 1.61718 1.68768 1.75059 1.77025 Alpha virt. eigenvalues -- 1.77568 1.80220 1.82811 1.86791 1.87279 Alpha virt. eigenvalues -- 1.90856 1.91276 1.93647 1.94193 1.99494 Alpha virt. eigenvalues -- 2.00485 2.01776 2.06373 2.08125 2.13167 Alpha virt. eigenvalues -- 2.18155 2.20423 2.25582 2.26354 2.29722 Alpha virt. eigenvalues -- 2.34567 2.38972 2.39401 2.41195 2.49474 Alpha virt. eigenvalues -- 2.55569 2.62752 2.63698 2.70056 2.77479 Alpha virt. eigenvalues -- 2.89135 2.94524 2.96982 3.07729 3.92955 Alpha virt. eigenvalues -- 4.09554 4.13212 4.19364 4.25997 4.36855 Alpha virt. eigenvalues -- 4.46514 4.53027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.953606 0.609330 -0.080912 -0.001462 -0.000000 0.000002 2 C 0.609330 4.333427 0.235126 -0.010724 0.000000 -0.000034 3 O -0.080912 0.235126 8.317690 0.216866 -0.000038 0.002319 4 C -0.001462 -0.010724 0.216866 4.839142 0.003304 -0.035293 5 C -0.000000 0.000000 -0.000038 0.003304 5.052245 0.375535 6 C 0.000002 -0.000034 0.002319 -0.035293 0.375535 4.972498 7 C -0.000078 0.001598 -0.040160 0.387336 -0.040050 0.359793 8 C -0.089886 0.328987 -0.105136 -0.003804 -0.000000 0.000017 9 H 0.004672 -0.020850 0.003730 0.000009 0.000000 -0.000000 10 H 0.000374 -0.021694 0.002225 0.000002 -0.000000 -0.000000 11 H 0.001866 -0.019557 0.001020 0.000702 0.000000 -0.000002 12 H -0.000525 -0.004226 -0.042339 0.351578 -0.000075 -0.000230 13 H 0.004078 -0.001855 -0.041586 0.364662 -0.000081 -0.000336 14 H -0.000012 0.000092 0.002968 -0.037192 -0.003121 -0.034589 15 H 0.000003 -0.000031 0.002825 -0.036947 -0.003235 -0.035378 16 H -0.000000 0.000003 -0.000013 -0.004043 -0.037616 0.376112 17 H -0.000000 -0.000001 -0.000012 -0.003750 -0.037326 0.377309 18 H 0.000000 -0.000000 0.000000 -0.000125 0.373597 -0.028083 19 H -0.000000 0.000000 -0.000000 0.000036 0.378610 -0.034968 20 H 0.000000 0.000000 -0.000000 0.000039 0.379153 -0.034860 7 8 9 10 11 12 1 O -0.000078 -0.089886 0.004672 0.000374 0.001866 -0.000525 2 C 0.001598 0.328987 -0.020850 -0.021694 -0.019557 -0.004226 3 O -0.040160 -0.105136 0.003730 0.002225 0.001020 -0.042339 4 C 0.387336 -0.003804 0.000009 0.000002 0.000702 0.351578 5 C -0.040050 -0.000000 0.000000 -0.000000 0.000000 -0.000075 6 C 0.359793 0.000017 -0.000000 -0.000000 -0.000002 -0.000230 7 C 5.018333 -0.000207 0.000002 -0.000024 -0.000024 -0.038586 8 C -0.000207 5.329156 0.350271 0.359070 0.350482 0.004913 9 H 0.000002 0.350271 0.526112 -0.021776 -0.024260 -0.000372 10 H -0.000024 0.359070 -0.021776 0.518525 -0.025048 0.000103 11 H -0.000024 0.350482 -0.024260 -0.025048 0.541609 0.003593 12 H -0.038586 0.004913 -0.000372 0.000103 0.003593 0.652994 13 H -0.039229 0.000054 0.000057 0.000010 -0.000172 -0.056507 14 H 0.372680 0.000013 -0.000000 0.000002 0.000001 0.006392 15 H 0.369810 0.000007 0.000001 0.000004 0.000015 -0.007771 16 H -0.040109 -0.000002 0.000000 0.000000 -0.000003 0.005132 17 H -0.039929 -0.000000 0.000000 -0.000000 0.000000 -0.000633 18 H 0.003915 0.000000 -0.000000 0.000000 0.000000 0.000005 19 H -0.004428 -0.000000 -0.000000 0.000000 0.000000 0.000005 20 H -0.004315 -0.000000 0.000000 0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 O 0.004078 -0.000012 0.000003 -0.000000 -0.000000 0.000000 2 C -0.001855 0.000092 -0.000031 0.000003 -0.000001 -0.000000 3 O -0.041586 0.002968 0.002825 -0.000013 -0.000012 0.000000 4 C 0.364662 -0.037192 -0.036947 -0.004043 -0.003750 -0.000125 5 C -0.000081 -0.003121 -0.003235 -0.037616 -0.037326 0.373597 6 C -0.000336 -0.034589 -0.035378 0.376112 0.377309 -0.028083 7 C -0.039229 0.372680 0.369810 -0.040109 -0.039929 0.003915 8 C 0.000054 0.000013 0.000007 -0.000002 -0.000000 0.000000 9 H 0.000057 -0.000000 0.000001 0.000000 0.000000 -0.000000 10 H 0.000010 0.000002 0.000004 0.000000 -0.000000 0.000000 11 H -0.000172 0.000001 0.000015 -0.000003 0.000000 0.000000 12 H -0.056507 0.006392 -0.007771 0.005132 -0.000633 0.000005 13 H 0.619226 -0.007377 0.006177 -0.000561 0.004924 0.000004 14 H -0.007377 0.578659 -0.037817 0.005563 -0.005283 -0.000012 15 H 0.006177 -0.037817 0.592147 -0.005305 0.005655 -0.000013 16 H -0.000561 0.005563 -0.005305 0.609686 -0.040287 -0.002756 17 H 0.004924 -0.005283 0.005655 -0.040287 0.603595 -0.002726 18 H 0.000004 -0.000012 -0.000013 -0.002756 -0.002726 0.571345 19 H 0.000004 -0.000362 0.004479 -0.004481 0.005145 -0.030760 20 H 0.000005 0.004402 -0.000368 0.005171 -0.004470 -0.030557 19 20 1 O -0.000000 0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000036 0.000039 5 C 0.378610 0.379153 6 C -0.034968 -0.034860 7 C -0.004428 -0.004315 8 C -0.000000 -0.000000 9 H -0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 -0.000000 12 H 0.000005 0.000004 13 H 0.000004 0.000005 14 H -0.000362 0.004402 15 H 0.004479 -0.000368 16 H -0.004481 0.005171 17 H 0.005145 -0.004470 18 H -0.030760 -0.030557 19 H 0.573607 -0.032163 20 H -0.032163 0.570358 Mulliken charges: 1 1 O -0.401056 2 C 0.570410 3 O -0.474572 4 C -0.030335 5 C -0.440902 6 C -0.259813 7 C -0.266327 8 C -0.523937 9 H 0.182404 10 H 0.188227 11 H 0.169778 12 H 0.126544 13 H 0.148503 14 H 0.154993 15 H 0.145742 16 H 0.133509 17 H 0.137791 18 H 0.146166 19 H 0.145276 20 H 0.147599 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.401056 2 C 0.570410 3 O -0.474572 4 C 0.244712 5 C -0.001860 6 C 0.011486 7 C 0.034408 8 C 0.016472 APT charges: 1 1 O -0.695177 2 C 1.218796 3 O -1.000097 4 C 0.623221 5 C 0.095133 6 C 0.135179 7 C 0.071749 8 C -0.096820 9 H 0.010070 10 H 0.027278 11 H 0.021978 12 H -0.079273 13 H -0.067324 14 H -0.028400 15 H -0.034845 16 H -0.055512 17 H -0.052405 18 H -0.039895 19 H -0.027708 20 H -0.025948 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.695177 2 C 1.218796 3 O -1.000097 4 C 0.476624 5 C 0.001581 6 C 0.027263 7 C 0.008504 8 C -0.037495 Electronic spatial extent (au): = 1729.5931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8198 Y= 2.6832 Z= 0.5900 Tot= 3.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1159 YY= -51.1521 ZZ= -49.5031 XY= 7.6573 XZ= -1.0097 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1922 YY= -0.2284 ZZ= 1.4206 XY= 7.6573 XZ= -1.0097 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2466 YYY= -0.6603 ZZZ= -1.6061 XYY= -1.6019 XXY= 19.6812 XXZ= -4.2695 XZZ= 6.2961 YZZ= -0.9677 YYZ= -1.2367 XYZ= 1.0412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.0547 YYYY= -206.2056 ZZZZ= -124.2779 XXXY= 51.8378 XXXZ= -21.5341 YYYX= 0.2107 YYYZ= 0.7685 ZZZX= -2.0575 ZZZY= -3.5910 XXYY= -373.7015 XXZZ= -339.0478 YYZZ= -51.5522 XXYZ= 3.8947 YYXZ= -1.2882 ZZXY= -2.5886 N-N= 3.743038815407D+02 E-N=-1.648272693815D+03 KE= 3.827079219083D+02 Exact polarizability: 87.083 -1.366 64.927 1.086 -1.363 57.500 Approx polarizability: 97.515 -7.953 96.811 2.461 -3.329 83.870 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 --- -112.3131 -4.1004 -2.0667 -0.0006 -0.0005 -0.0001 Low frequencies --- 2.7168 35.4571 91.9089 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.6813585 12.4817072 10.5448209 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 -- -112.3129 35.4548 91.9086 Red. masses -- 3.8799 2.8886 1.9431 Frc consts -- 0.0288 0.0021 0.0097 IR Inten -- 5.1047 1.2793 1.1517 Atom AN X Y Z X Y Z X Y Z 1 8 -0.18 -0.00 0.19 0.12 0.09 0.04 -0.00 -0.02 0.03 2 6 -0.00 0.05 -0.01 0.01 0.01 0.00 0.00 -0.03 0.01 3 8 0.01 0.23 -0.09 -0.00 -0.14 0.04 -0.01 -0.04 0.05 4 6 0.01 -0.18 0.02 -0.00 -0.19 0.04 -0.00 0.14 0.01 5 6 0.01 0.00 0.01 0.01 0.20 -0.04 -0.00 -0.05 -0.03 6 6 0.01 -0.08 0.02 0.00 -0.06 0.01 -0.03 -0.12 0.03 7 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.16 -0.01 8 6 0.15 -0.02 -0.14 -0.13 0.07 -0.09 0.04 -0.04 -0.08 9 1 0.17 -0.08 -0.18 -0.13 0.20 -0.08 0.01 -0.02 -0.04 10 1 0.11 -0.06 -0.15 -0.15 0.00 -0.12 0.10 -0.14 -0.12 11 1 0.22 0.05 -0.12 -0.20 0.05 -0.15 0.03 0.04 -0.18 12 1 -0.04 -0.31 0.34 0.05 -0.25 0.17 0.07 0.17 -0.07 13 1 0.08 -0.44 -0.23 -0.06 -0.29 -0.04 -0.07 0.21 0.08 14 1 -0.04 0.08 -0.17 -0.05 0.07 -0.14 0.10 0.23 -0.16 15 1 0.05 0.14 0.12 0.06 0.12 0.11 -0.07 0.29 0.11 16 1 0.02 -0.12 0.11 0.08 -0.14 0.19 -0.11 -0.23 0.26 17 1 0.00 -0.16 -0.04 -0.09 -0.20 -0.11 0.01 -0.32 -0.15 18 1 0.01 -0.03 0.02 0.01 0.15 -0.03 -0.03 -0.33 0.00 19 1 0.02 0.06 0.06 0.10 0.35 0.09 -0.06 0.18 0.18 20 1 -0.01 0.04 -0.06 -0.07 0.29 -0.23 0.11 0.06 -0.31 4 5 6 A A A Frequencies -- 105.4657 115.9385 127.6740 Red. masses -- 2.4519 2.0983 1.2194 Frc consts -- 0.0161 0.0166 0.0117 IR Inten -- 0.4056 0.0676 0.5022 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.10 0.03 -0.00 -0.02 -0.00 -0.00 -0.06 2 6 -0.01 -0.01 0.03 0.00 -0.02 0.00 -0.00 0.01 -0.00 3 8 0.04 -0.05 -0.11 -0.01 -0.04 0.03 -0.01 0.04 0.02 4 6 0.01 0.00 -0.16 -0.00 -0.11 0.05 -0.00 -0.01 0.05 5 6 -0.02 0.01 0.17 0.00 -0.14 0.00 0.01 0.01 -0.05 6 6 0.07 -0.01 -0.01 -0.01 0.14 -0.03 -0.02 -0.00 0.01 7 6 -0.01 0.03 -0.13 0.01 0.19 -0.02 -0.00 -0.04 0.05 8 6 -0.06 0.01 0.09 -0.03 -0.00 -0.02 0.03 -0.00 -0.01 9 1 -0.23 0.08 0.45 -0.06 0.04 0.04 -0.18 0.05 0.44 10 1 0.33 -0.12 0.07 0.02 -0.05 -0.03 0.56 -0.26 -0.07 11 1 -0.27 0.08 -0.25 -0.08 0.01 -0.09 -0.20 0.17 -0.50 12 1 0.03 0.00 -0.17 0.10 -0.21 0.27 -0.02 -0.01 0.06 13 1 -0.03 0.02 -0.14 -0.11 -0.29 -0.10 0.03 -0.02 0.04 14 1 -0.04 0.05 -0.17 -0.08 0.28 -0.21 0.01 -0.06 0.09 15 1 -0.07 0.08 -0.10 0.12 0.35 0.12 0.01 -0.07 0.03 16 1 0.12 -0.03 0.03 -0.13 0.19 -0.13 -0.02 0.01 -0.01 17 1 0.18 -0.04 -0.03 0.10 0.23 0.05 -0.07 0.02 0.03 18 1 0.07 -0.03 0.30 -0.01 -0.12 -0.02 -0.02 0.05 -0.09 19 1 -0.15 0.05 0.21 -0.09 -0.30 -0.13 0.06 -0.01 -0.07 20 1 -0.07 0.03 0.14 0.12 -0.24 0.18 0.00 -0.00 -0.02 7 8 9 A A A Frequencies -- 226.1737 250.7891 332.2953 Red. masses -- 3.6499 1.1209 3.9538 Frc consts -- 0.1100 0.0415 0.2572 IR Inten -- 0.8527 0.0404 0.9269 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 -0.02 0.05 -0.00 -0.00 0.00 -0.12 -0.07 -0.08 2 6 -0.09 -0.02 -0.07 -0.00 -0.00 -0.00 -0.07 -0.01 0.07 3 8 -0.05 -0.03 -0.16 -0.00 -0.01 -0.00 -0.07 0.09 0.17 4 6 0.11 0.03 -0.00 0.00 0.03 -0.01 -0.06 0.03 0.10 5 6 0.22 -0.03 -0.10 0.01 0.01 -0.01 0.13 0.01 0.07 6 6 0.08 0.03 0.12 0.00 -0.08 0.02 0.21 -0.04 -0.14 7 6 0.07 0.04 0.14 0.00 0.04 -0.01 0.14 -0.04 -0.14 8 6 -0.19 0.01 0.03 -0.01 -0.00 -0.00 -0.14 0.01 -0.06 9 1 -0.22 0.08 0.10 -0.01 0.00 -0.00 -0.11 0.18 -0.11 10 1 -0.18 0.09 0.07 -0.01 -0.00 -0.00 -0.23 -0.12 -0.12 11 1 -0.28 -0.09 0.04 -0.01 -0.00 0.00 -0.19 0.02 -0.13 12 1 0.20 0.05 -0.05 0.02 0.03 -0.02 -0.18 0.03 0.13 13 1 0.21 0.06 0.02 -0.01 0.04 0.00 -0.14 0.02 0.10 14 1 0.05 0.03 0.16 0.05 0.09 -0.11 0.24 -0.05 -0.13 15 1 0.03 0.02 0.13 -0.04 0.13 0.07 0.23 -0.04 -0.14 16 1 0.01 0.04 0.12 0.00 -0.13 0.12 0.30 -0.04 -0.14 17 1 0.02 0.03 0.12 -0.01 -0.17 -0.05 0.29 -0.03 -0.13 18 1 0.06 -0.14 -0.28 0.02 0.57 -0.13 0.24 0.04 0.21 19 1 0.33 0.00 -0.08 0.29 -0.31 -0.32 0.02 0.02 0.09 20 1 0.40 -0.02 -0.19 -0.28 -0.13 0.41 0.02 0.02 0.08 10 11 12 A A A Frequencies -- 409.8804 447.8370 597.4592 Red. masses -- 2.9199 3.1188 5.3291 Frc consts -- 0.2890 0.3685 1.1208 IR Inten -- 0.4225 2.9562 18.6658 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.10 -0.03 0.09 -0.13 -0.01 0.26 0.13 0.13 2 6 -0.09 0.07 0.02 0.11 -0.07 0.12 -0.02 -0.12 -0.20 3 8 -0.08 -0.09 0.05 0.10 0.16 0.03 -0.14 0.18 -0.05 4 6 -0.16 -0.05 -0.08 -0.08 0.01 -0.12 -0.11 0.06 0.10 5 6 0.19 -0.01 -0.00 0.07 -0.01 -0.02 0.04 0.00 0.01 6 6 0.08 0.02 0.10 -0.03 0.03 0.13 0.04 -0.01 -0.04 7 6 -0.11 -0.02 -0.08 -0.14 -0.01 -0.04 -0.01 -0.00 -0.02 8 6 0.13 -0.01 0.02 -0.10 -0.00 -0.04 -0.09 -0.28 -0.01 9 1 0.14 -0.31 -0.02 -0.06 0.40 -0.11 -0.19 -0.44 0.19 10 1 0.22 -0.01 0.03 -0.31 -0.18 -0.13 0.09 0.07 0.14 11 1 0.35 0.16 0.07 -0.28 -0.09 -0.15 -0.20 -0.48 0.10 12 1 -0.18 -0.04 -0.09 -0.20 -0.01 -0.04 -0.17 0.04 0.16 13 1 -0.26 -0.02 -0.05 -0.11 -0.03 -0.16 -0.06 -0.00 0.03 14 1 -0.22 -0.01 -0.08 -0.26 -0.01 -0.01 0.08 -0.02 0.01 15 1 -0.19 0.01 -0.06 -0.29 -0.01 -0.04 0.04 -0.02 -0.03 16 1 0.13 0.02 0.08 -0.02 0.04 0.11 0.07 -0.01 -0.04 17 1 0.13 0.01 0.09 -0.02 0.02 0.12 0.07 -0.01 -0.04 18 1 0.05 -0.04 -0.18 -0.08 -0.04 -0.20 0.07 0.01 0.04 19 1 0.33 -0.02 -0.03 0.22 -0.02 -0.04 0.03 0.01 0.02 20 1 0.34 -0.01 -0.03 0.21 -0.01 -0.05 0.02 0.00 0.02 13 14 15 A A A Frequencies -- 620.4359 754.0938 822.9222 Red. masses -- 2.5779 1.0718 1.1361 Frc consts -- 0.5847 0.3591 0.4533 IR Inten -- 3.8666 2.8849 0.3941 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 0.07 -0.06 -0.00 -0.00 0.00 0.00 -0.01 0.00 2 6 -0.15 0.01 0.25 0.00 -0.00 -0.00 0.00 -0.01 -0.00 3 8 -0.02 0.04 -0.10 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 4 6 0.06 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.05 -0.01 5 6 -0.02 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.03 0.01 6 6 0.00 -0.01 -0.02 0.00 0.06 -0.01 -0.00 -0.06 0.01 7 6 0.04 0.00 0.04 0.00 0.04 -0.01 0.00 0.06 -0.01 8 6 -0.05 -0.11 0.03 0.00 0.00 -0.00 0.00 0.02 -0.00 9 1 0.09 -0.21 -0.29 -0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.21 -0.62 -0.18 0.00 0.01 0.00 0.01 0.02 0.00 11 1 0.29 0.34 -0.13 0.00 0.00 0.00 0.01 0.02 0.00 12 1 0.11 -0.02 0.02 0.09 -0.06 0.13 0.21 -0.12 0.33 13 1 0.12 -0.04 -0.07 -0.09 -0.10 -0.09 -0.22 -0.23 -0.24 14 1 0.07 -0.00 0.05 -0.07 -0.14 0.39 0.18 -0.10 0.32 15 1 0.05 -0.02 0.02 0.06 -0.29 -0.30 -0.19 -0.21 -0.25 16 1 -0.02 -0.00 -0.01 -0.01 -0.16 0.45 -0.16 0.07 -0.22 17 1 -0.02 0.00 -0.01 -0.01 -0.33 -0.35 0.17 0.14 0.17 18 1 0.02 0.01 0.04 -0.00 -0.08 0.02 0.01 0.14 -0.02 19 1 -0.05 0.01 0.00 -0.17 -0.13 -0.11 0.24 0.14 0.14 20 1 -0.06 0.00 0.00 0.16 -0.08 0.16 -0.24 0.08 -0.18 16 17 18 A A A Frequencies -- 837.2300 922.8771 963.5124 Red. masses -- 5.1875 1.8277 1.1507 Frc consts -- 2.1424 0.9172 0.6294 IR Inten -- 13.2407 3.8829 0.7038 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.15 -0.04 -0.03 0.02 -0.01 -0.00 0.00 -0.00 2 6 -0.06 0.13 -0.07 0.01 0.04 -0.00 0.01 0.01 0.00 3 8 0.21 0.02 0.24 0.05 -0.00 0.04 -0.00 0.01 -0.01 4 6 0.18 -0.03 -0.14 -0.00 -0.01 -0.05 -0.00 -0.07 0.02 5 6 -0.09 -0.00 -0.01 0.14 -0.01 -0.03 -0.00 -0.06 0.01 6 6 -0.03 0.02 0.11 -0.00 -0.02 -0.11 0.00 0.03 -0.01 7 6 0.05 -0.01 -0.08 -0.09 0.03 0.13 0.00 0.04 -0.01 8 6 -0.13 -0.25 -0.05 -0.01 -0.05 -0.01 0.01 -0.01 0.01 9 1 -0.20 -0.53 0.07 -0.03 -0.04 0.02 0.01 0.04 -0.00 10 1 0.02 -0.05 0.04 -0.02 -0.01 0.01 -0.03 -0.03 -0.01 11 1 -0.11 -0.31 0.06 -0.06 -0.10 0.01 -0.03 -0.03 -0.01 12 1 0.12 -0.06 -0.05 0.01 -0.02 -0.05 -0.14 0.08 -0.28 13 1 0.05 -0.05 -0.14 0.01 -0.00 -0.04 0.14 0.17 0.23 14 1 -0.04 -0.03 -0.02 -0.23 0.04 0.12 -0.34 -0.00 0.14 15 1 -0.09 -0.06 -0.13 -0.22 0.02 0.12 0.35 -0.08 -0.12 16 1 -0.04 0.04 0.07 -0.22 -0.02 -0.10 -0.33 0.00 0.10 17 1 0.03 0.04 0.12 -0.20 -0.01 -0.10 0.34 -0.06 -0.09 18 1 -0.26 -0.01 -0.21 0.55 0.09 0.47 -0.00 0.16 -0.04 19 1 0.09 -0.00 -0.02 -0.24 0.07 0.07 0.28 0.13 0.16 20 1 0.01 0.01 -0.08 -0.25 -0.01 0.08 -0.26 0.07 -0.20 19 20 21 A A A Frequencies -- 1007.9579 1025.6917 1065.1329 Red. masses -- 2.3427 2.6698 2.6880 Frc consts -- 1.4023 1.6548 1.7967 IR Inten -- 14.2331 39.5094 55.6781 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 -0.08 0.02 -0.01 0.04 -0.02 -0.02 -0.01 0.02 2 6 -0.10 -0.11 0.02 0.04 0.04 0.06 0.03 0.00 -0.12 3 8 -0.05 0.07 0.08 -0.12 -0.01 0.02 0.13 -0.02 -0.03 4 6 0.06 -0.03 -0.13 -0.05 -0.03 -0.14 -0.11 0.03 0.10 5 6 -0.04 -0.02 -0.06 -0.11 -0.02 -0.11 -0.11 -0.02 -0.11 6 6 0.06 0.01 0.04 0.16 0.01 0.08 0.21 0.00 0.04 7 6 0.05 0.01 0.04 0.11 0.02 0.11 -0.08 0.01 0.05 8 6 -0.07 0.14 -0.08 0.11 -0.07 -0.00 -0.08 0.01 0.07 9 1 -0.14 -0.47 0.07 0.07 0.44 0.10 0.03 -0.21 -0.18 10 1 0.38 0.42 0.07 -0.19 0.04 0.02 -0.01 -0.33 -0.06 11 1 0.29 0.27 0.19 -0.32 -0.43 -0.06 0.21 0.39 -0.07 12 1 -0.02 -0.02 -0.13 -0.13 -0.03 -0.11 -0.11 0.03 0.08 13 1 0.04 0.00 -0.09 -0.20 -0.02 -0.11 -0.05 0.00 0.06 14 1 -0.11 0.02 0.04 0.07 0.02 0.12 -0.22 0.01 0.08 15 1 -0.01 0.01 0.04 -0.00 0.02 0.11 -0.18 0.04 0.09 16 1 -0.05 0.01 0.06 0.14 0.01 0.08 0.32 -0.00 0.03 17 1 0.02 0.00 0.03 0.09 0.03 0.10 0.34 -0.01 0.02 18 1 0.07 0.03 0.08 0.00 -0.00 0.04 -0.02 0.01 -0.00 19 1 -0.14 0.02 -0.01 -0.29 -0.01 -0.09 -0.23 -0.00 -0.08 20 1 -0.19 -0.01 -0.04 -0.26 -0.02 -0.06 -0.24 -0.01 -0.09 22 23 24 A A A Frequencies -- 1077.4180 1093.7985 1150.4289 Red. masses -- 2.6196 2.3250 2.4811 Frc consts -- 1.7917 1.6389 1.9347 IR Inten -- 84.5819 38.8706 15.4814 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 -0.01 -0.00 -0.04 -0.00 -0.01 0.01 2 6 -0.00 -0.01 0.01 -0.04 0.04 0.19 0.06 0.01 -0.05 3 8 -0.13 0.02 0.05 0.10 -0.02 -0.09 -0.01 0.01 0.05 4 6 0.24 -0.01 0.02 -0.07 0.02 0.08 -0.06 -0.03 -0.15 5 6 -0.04 0.00 0.00 -0.04 0.00 0.02 -0.03 0.03 0.12 6 6 0.09 -0.02 -0.08 0.05 -0.01 -0.05 -0.00 -0.04 -0.18 7 6 -0.21 0.01 -0.02 -0.07 0.01 0.05 0.01 0.05 0.21 8 6 0.04 -0.00 0.01 0.00 -0.02 -0.15 -0.03 0.01 0.03 9 1 0.05 0.19 0.01 -0.20 -0.19 0.28 0.02 -0.11 -0.08 10 1 -0.07 -0.01 0.00 0.20 0.54 0.10 0.01 -0.14 -0.03 11 1 -0.07 -0.08 -0.03 -0.11 -0.41 0.21 0.06 0.14 -0.02 12 1 0.36 -0.02 0.05 0.01 0.02 0.06 -0.08 -0.03 -0.14 13 1 0.32 0.03 0.07 0.04 0.00 0.05 -0.10 -0.02 -0.13 14 1 -0.37 0.01 -0.02 -0.01 0.01 0.05 0.16 0.05 0.18 15 1 -0.40 -0.00 -0.03 0.01 0.02 0.06 0.15 0.02 0.18 16 1 0.32 -0.03 -0.11 0.21 -0.02 -0.06 0.19 -0.06 -0.17 17 1 0.31 -0.03 -0.09 0.22 -0.02 -0.07 0.18 -0.03 -0.17 18 1 -0.15 -0.03 -0.13 -0.14 -0.02 -0.12 -0.36 -0.05 -0.29 19 1 0.06 -0.04 -0.05 0.09 -0.03 -0.02 0.37 -0.08 -0.01 20 1 0.07 0.01 -0.05 0.08 0.01 -0.04 0.38 0.04 -0.03 25 26 27 A A A Frequencies -- 1197.7668 1220.3964 1263.5434 Red. masses -- 1.5868 3.5840 1.3056 Frc consts -- 1.3413 3.1450 1.2282 IR Inten -- 9.7835 435.0165 1.0980 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.03 -0.05 -0.00 0.00 -0.00 0.00 2 6 -0.04 -0.02 -0.01 0.35 0.19 0.09 0.01 0.00 0.00 3 8 0.01 -0.04 0.02 -0.16 -0.03 -0.05 -0.01 -0.03 0.01 4 6 0.00 0.13 -0.04 0.06 0.03 -0.00 0.00 0.04 -0.01 5 6 -0.00 -0.06 0.02 0.01 -0.02 -0.01 0.00 0.09 -0.02 6 6 0.00 0.10 -0.03 0.00 0.04 0.02 -0.00 -0.11 0.02 7 6 -0.00 -0.11 0.03 -0.00 -0.04 -0.03 0.00 0.05 -0.01 8 6 0.02 0.00 0.00 -0.14 -0.01 -0.03 0.00 0.00 -0.00 9 1 0.02 0.11 0.01 -0.15 -0.70 -0.03 0.00 -0.01 -0.00 10 1 -0.03 0.02 0.01 0.20 -0.18 -0.06 0.00 -0.01 -0.00 11 1 -0.02 -0.02 -0.02 0.09 0.00 0.18 -0.00 -0.01 0.00 12 1 -0.25 -0.04 0.42 -0.20 -0.00 0.21 -0.40 0.01 0.18 13 1 0.29 -0.23 -0.39 -0.10 -0.02 -0.01 0.40 -0.10 -0.18 14 1 -0.13 0.03 -0.25 -0.02 0.00 -0.12 -0.31 0.01 0.11 15 1 0.14 0.12 0.23 -0.01 0.02 0.02 0.31 -0.06 -0.11 16 1 -0.07 -0.02 0.23 -0.05 0.00 0.10 -0.20 0.02 -0.22 17 1 0.07 -0.11 -0.21 -0.04 -0.03 -0.03 0.21 0.09 0.20 18 1 -0.01 0.12 -0.03 0.04 0.04 0.02 -0.01 -0.17 0.04 19 1 0.18 0.08 0.12 0.00 0.03 0.04 -0.20 -0.10 -0.17 20 1 -0.15 0.03 -0.15 -0.10 0.01 -0.04 0.19 -0.03 0.19 28 29 30 A A A Frequencies -- 1310.2527 1331.2106 1341.1485 Red. masses -- 1.3145 1.1372 1.0777 Frc consts -- 1.3296 1.1873 1.1421 IR Inten -- 1.1894 0.3905 0.1483 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 8 -0.01 0.01 0.02 -0.00 -0.02 0.01 0.00 0.00 -0.00 4 6 -0.03 -0.01 -0.04 -0.00 -0.05 0.01 -0.00 -0.02 0.01 5 6 0.02 -0.01 -0.05 -0.00 -0.03 0.01 0.00 0.05 -0.01 6 6 -0.07 0.01 0.05 0.00 0.03 -0.01 0.00 0.03 -0.01 7 6 -0.12 0.01 0.01 0.00 0.08 -0.02 -0.00 -0.05 0.01 8 6 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 10 1 0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 12 1 0.25 -0.03 -0.05 -0.51 0.03 -0.04 -0.02 -0.00 -0.05 13 1 0.25 -0.01 -0.05 0.52 -0.01 0.01 0.03 0.01 0.04 14 1 0.52 -0.01 -0.04 0.39 -0.02 0.15 0.37 -0.02 -0.11 15 1 0.52 -0.04 -0.04 -0.39 -0.05 -0.13 -0.37 0.05 0.10 16 1 0.34 -0.00 0.01 0.19 -0.00 0.04 -0.56 0.03 0.08 17 1 0.33 -0.02 0.02 -0.20 -0.00 -0.03 0.56 -0.05 -0.08 18 1 0.17 0.02 0.12 0.00 0.07 -0.02 -0.00 -0.05 0.01 19 1 -0.08 0.06 0.03 0.06 0.03 0.06 -0.11 -0.04 -0.08 20 1 -0.09 -0.04 0.05 -0.05 0.01 -0.07 0.11 -0.01 0.09 31 32 33 A A A Frequencies -- 1406.6671 1419.7026 1441.8003 Red. masses -- 1.4316 1.2941 1.2863 Frc consts -- 1.6690 1.5368 1.5754 IR Inten -- 0.1471 49.0381 3.4186 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.01 0.01 -0.00 0.04 0.02 0.02 -0.01 -0.01 -0.00 3 8 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 4 6 -0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.04 0.00 0.01 5 6 -0.01 0.01 0.04 0.00 -0.00 0.00 -0.12 -0.01 -0.06 6 6 0.16 -0.01 -0.00 0.01 0.00 0.00 0.05 -0.00 0.00 7 6 -0.08 -0.00 -0.02 -0.01 0.00 -0.00 -0.04 0.00 0.00 8 6 -0.00 0.00 -0.00 -0.06 -0.14 0.00 0.00 0.00 0.00 9 1 -0.01 -0.03 0.01 0.03 0.48 -0.16 0.00 0.00 -0.00 10 1 -0.00 -0.03 -0.01 0.22 0.52 0.26 0.00 0.00 0.00 11 1 -0.01 -0.01 0.01 0.34 0.42 -0.19 -0.01 -0.00 -0.00 12 1 0.32 -0.03 -0.04 -0.04 0.00 0.00 -0.17 0.02 0.01 13 1 0.31 -0.01 -0.04 0.00 -0.00 0.00 -0.17 -0.01 0.02 14 1 0.24 -0.02 -0.02 0.03 0.00 -0.00 0.11 0.01 -0.04 15 1 0.24 -0.00 -0.02 0.01 -0.01 -0.01 0.11 -0.03 -0.03 16 1 -0.53 0.03 0.02 -0.02 0.00 0.00 -0.13 0.01 0.02 17 1 -0.53 0.01 0.02 -0.02 0.00 0.00 -0.13 0.01 0.02 18 1 -0.15 -0.02 -0.12 -0.01 0.00 -0.01 0.30 0.08 0.43 19 1 -0.03 -0.11 -0.07 -0.01 -0.00 -0.00 0.50 0.17 0.08 20 1 -0.02 0.07 -0.11 -0.01 0.00 -0.01 0.49 -0.16 0.15 34 35 36 A A A Frequencies -- 1449.4633 1494.9515 1508.1054 Red. masses -- 1.4138 1.0485 1.0518 Frc consts -- 1.7501 1.3807 1.4094 IR Inten -- 11.0843 9.8705 7.7455 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 2 6 0.03 0.03 0.00 -0.01 -0.02 -0.00 0.02 0.00 -0.02 3 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.04 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.11 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.01 -0.01 -0.00 -0.05 0.01 -0.02 0.01 -0.02 -0.05 9 1 -0.02 -0.00 0.01 0.04 0.40 -0.16 -0.30 0.20 0.62 10 1 0.01 -0.00 0.00 0.56 -0.35 -0.10 -0.36 -0.15 -0.12 11 1 0.03 0.01 0.01 0.15 -0.26 0.52 0.45 0.17 0.28 12 1 0.56 -0.07 -0.04 0.00 0.01 -0.03 -0.03 0.02 -0.05 13 1 0.56 0.02 -0.05 -0.01 -0.03 -0.02 -0.01 -0.04 -0.03 14 1 -0.29 -0.01 0.05 -0.00 -0.01 0.02 0.02 -0.00 0.01 15 1 -0.28 0.05 0.04 -0.00 0.02 0.01 0.00 0.00 0.00 16 1 0.07 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 17 1 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 18 1 0.13 0.03 0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.20 0.09 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.19 -0.08 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1519.6480 1526.8420 1530.0275 Red. masses -- 1.0636 1.0751 1.0407 Frc consts -- 1.4471 1.4767 1.4353 IR Inten -- 0.3506 0.4846 6.3783 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 6 -0.01 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 5 6 -0.00 0.00 0.02 -0.01 0.01 0.03 -0.00 -0.05 0.01 6 6 -0.01 -0.01 -0.06 -0.02 -0.00 -0.01 -0.00 -0.02 0.00 7 6 0.00 0.01 0.03 -0.01 -0.01 -0.06 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.00 0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.00 10 1 0.02 -0.01 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 11 1 -0.00 -0.01 0.01 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 12 1 0.03 -0.01 0.01 -0.02 0.08 -0.16 0.00 0.00 -0.00 13 1 0.03 0.01 0.01 -0.03 -0.14 -0.12 -0.01 -0.01 -0.01 14 1 -0.02 0.15 -0.31 0.03 -0.23 0.45 -0.03 -0.01 0.02 15 1 -0.03 -0.26 -0.22 0.05 0.40 0.32 0.03 0.01 0.01 16 1 0.03 -0.25 0.50 0.04 -0.05 0.11 -0.03 -0.01 -0.02 17 1 0.06 0.43 0.35 0.05 0.09 0.08 0.03 0.01 0.03 18 1 0.08 0.01 0.10 0.14 0.01 0.20 0.03 0.69 -0.14 19 1 0.01 -0.19 -0.17 0.06 -0.30 -0.26 -0.46 0.09 0.15 20 1 0.02 0.10 -0.23 0.04 0.16 -0.35 0.46 0.00 -0.19 40 41 42 A A A Frequencies -- 1539.5991 1553.3383 1857.7293 Red. masses -- 1.0810 1.0922 11.3105 Frc consts -- 1.5097 1.5526 22.9983 IR Inten -- 3.6119 3.0839 272.4010 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.25 -0.42 0.11 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.35 0.66 -0.16 3 8 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.02 -0.00 4 6 0.01 0.01 0.03 -0.00 -0.02 -0.07 0.04 -0.01 -0.01 5 6 0.02 -0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 6 6 0.01 -0.01 -0.05 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 7 6 -0.01 -0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 0.00 9 1 0.01 -0.02 -0.02 -0.01 0.03 0.03 0.00 0.24 -0.04 10 1 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.14 -0.04 11 1 -0.02 -0.00 -0.02 0.04 0.01 0.03 -0.04 -0.17 0.10 12 1 0.00 0.12 -0.25 -0.02 -0.26 0.56 -0.06 -0.04 0.05 13 1 -0.02 -0.21 -0.18 0.03 0.47 0.40 -0.13 0.07 0.05 14 1 0.01 -0.10 0.19 0.04 -0.12 0.23 0.01 0.00 -0.00 15 1 0.02 0.16 0.13 0.04 0.19 0.15 0.02 -0.00 0.00 16 1 -0.03 -0.17 0.31 -0.01 -0.09 0.17 0.00 -0.00 0.00 17 1 -0.02 0.28 0.22 -0.01 0.15 0.12 0.00 0.00 -0.00 18 1 -0.15 -0.05 -0.22 -0.03 -0.01 -0.05 -0.00 -0.00 -0.01 19 1 -0.04 0.34 0.30 -0.00 0.07 0.06 -0.00 -0.00 0.00 20 1 -0.06 -0.19 0.41 -0.01 -0.04 0.09 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3005.8104 3026.6156 3044.0343 Red. masses -- 1.0594 1.0597 1.0454 Frc consts -- 5.6393 5.7195 5.7075 IR Inten -- 28.3215 27.2486 13.8338 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 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 6 -0.01 -0.04 -0.05 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.03 6 6 0.00 0.00 0.01 -0.00 -0.02 -0.06 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.04 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 10 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 11 1 0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 12 1 0.09 0.81 0.33 0.02 0.11 0.05 -0.01 -0.10 -0.05 13 1 0.02 -0.32 0.31 0.00 -0.03 0.03 0.01 -0.10 0.11 14 1 -0.00 -0.06 -0.03 -0.01 -0.14 -0.06 -0.02 -0.26 -0.10 15 1 0.00 0.01 -0.00 0.00 0.09 -0.10 -0.00 0.30 -0.33 16 1 -0.01 -0.10 -0.04 0.05 0.66 0.28 -0.01 -0.09 -0.04 17 1 -0.00 0.06 -0.06 0.01 -0.44 0.47 -0.00 0.01 -0.02 18 1 -0.00 0.00 0.00 0.05 -0.01 -0.04 0.31 -0.07 -0.26 19 1 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.34 0.37 20 1 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.04 0.46 0.20 46 47 48 A A A Frequencies -- 3047.6815 3052.6764 3054.1421 Red. masses -- 1.0658 1.0924 1.0947 Frc consts -- 5.8324 5.9979 6.0165 IR Inten -- 35.6562 25.7744 20.6176 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 6 0.00 -0.04 0.02 -0.00 0.06 -0.03 -0.00 0.01 -0.01 5 6 -0.02 0.00 -0.02 -0.01 0.01 -0.00 -0.01 -0.02 0.00 6 6 -0.00 -0.02 -0.00 -0.00 -0.03 0.00 0.00 0.07 -0.03 7 6 -0.00 0.01 -0.05 -0.00 -0.01 -0.03 -0.00 -0.03 -0.02 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.01 0.00 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 10 1 -0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 0.00 -0.00 11 1 0.02 -0.02 -0.02 -0.03 0.03 0.03 -0.00 0.00 0.00 12 1 0.03 0.21 0.09 -0.04 -0.28 -0.12 -0.00 -0.03 -0.01 13 1 -0.02 0.27 -0.29 0.04 -0.49 0.53 0.01 -0.10 0.10 14 1 0.01 0.23 0.09 0.02 0.34 0.15 0.03 0.43 0.19 15 1 -0.00 -0.41 0.45 0.00 -0.17 0.18 -0.00 -0.04 0.04 16 1 0.01 0.18 0.08 0.02 0.28 0.13 -0.03 -0.45 -0.21 17 1 -0.00 0.03 -0.04 -0.01 0.13 -0.15 0.01 -0.44 0.51 18 1 0.23 -0.05 -0.19 0.06 -0.01 -0.05 0.06 -0.02 -0.05 19 1 0.01 -0.24 0.26 0.01 -0.08 0.09 -0.00 0.04 -0.05 20 1 0.03 0.28 0.12 0.00 0.00 0.00 0.02 0.17 0.08 49 50 51 A A A Frequencies -- 3063.6561 3094.0891 3112.0383 Red. masses -- 1.0379 1.1061 1.1032 Frc consts -- 5.7396 6.2389 6.2948 IR Inten -- 3.2140 30.7185 69.9817 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 6 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.00 5 6 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.08 0.03 6 6 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.03 0.01 7 6 -0.00 -0.00 0.00 -0.00 -0.08 0.01 -0.00 -0.02 0.00 8 6 0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.36 0.01 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.23 0.63 0.00 0.01 -0.02 0.00 0.00 -0.01 11 1 0.37 -0.37 -0.32 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.01 -0.05 -0.02 0.02 0.15 0.07 0.01 0.04 0.02 13 1 0.00 -0.03 0.04 -0.02 0.15 -0.17 -0.01 0.04 -0.04 14 1 0.00 0.03 0.01 0.04 0.60 0.28 0.01 0.16 0.08 15 1 0.00 0.01 -0.01 -0.00 0.37 -0.43 0.00 0.11 -0.12 16 1 0.00 0.01 0.00 0.01 0.14 0.07 0.01 0.17 0.08 17 1 -0.00 0.01 -0.01 0.00 0.10 -0.12 -0.00 0.14 -0.16 18 1 0.00 0.00 -0.00 -0.01 0.01 0.00 0.07 -0.03 -0.05 19 1 0.00 -0.00 0.00 0.01 -0.15 0.17 -0.03 0.45 -0.51 20 1 -0.00 -0.00 -0.00 -0.02 -0.20 -0.09 0.06 0.56 0.26 52 53 54 A A A Frequencies -- 3116.4348 3122.6958 3174.8771 Red. masses -- 1.1022 1.0995 1.1030 Frc consts -- 6.3068 6.3168 6.5503 IR Inten -- 38.9045 8.6164 11.6370 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.05 0.03 0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 0.04 -0.02 -0.08 -0.08 0.02 -0.04 9 1 0.00 -0.00 0.00 0.04 -0.00 -0.00 0.83 -0.02 0.39 10 1 -0.00 -0.00 0.00 -0.04 -0.25 0.63 -0.03 -0.09 0.24 11 1 -0.00 0.00 0.00 -0.44 0.45 0.35 0.17 -0.18 -0.16 12 1 -0.00 -0.01 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.01 -0.07 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.65 -0.13 -0.52 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.02 0.21 -0.21 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.05 -0.39 -0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 116.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 281.869000 2583.086670 2697.457247 X 0.999821 0.018837 0.001708 Y -0.018856 0.999751 0.011921 Z -0.001483 -0.011951 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30728 0.03353 0.03211 Rotational constants (GHZ): 6.40277 0.69868 0.66905 1 imaginary frequencies ignored. Zero-point vibrational energy 460019.9 (Joules/Mol) 109.94739 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.01 132.24 151.74 166.81 183.69 (Kelvin) 325.41 360.83 478.10 589.73 644.34 859.61 892.67 1084.97 1184.00 1204.59 1327.81 1386.28 1450.23 1475.74 1532.49 1550.16 1573.73 1655.21 1723.32 1755.88 1817.96 1885.16 1915.32 1929.61 2023.88 2042.64 2074.43 2085.45 2150.90 2169.83 2186.43 2196.79 2201.37 2215.14 2234.91 2672.86 4324.69 4354.62 4379.69 4384.93 4392.12 4394.23 4407.92 4451.70 4477.53 4483.85 4492.86 4567.94 Zero-point correction= 0.175212 (Hartree/Particle) Thermal correction to Energy= 0.184666 Thermal correction to Enthalpy= 0.185610 Thermal correction to Gibbs Free Energy= 0.139555 Sum of electronic and zero-point Energies= -386.138742 Sum of electronic and thermal Energies= -386.129288 Sum of electronic and thermal Enthalpies= -386.128344 Sum of electronic and thermal Free Energies= -386.174399 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.880 32.255 96.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.163 Rotational 0.889 2.981 29.064 Vibrational 114.102 26.293 27.705 Vibration 1 0.594 1.982 5.498 Vibration 2 0.602 1.955 3.619 Vibration 3 0.605 1.945 3.351 Vibration 4 0.608 1.936 3.167 Vibration 5 0.611 1.926 2.981 Vibration 6 0.650 1.801 1.909 Vibration 7 0.663 1.761 1.725 Vibration 8 0.714 1.611 1.249 Vibration 9 0.774 1.449 0.927 Vibration 10 0.807 1.366 0.802 Vibration 11 0.955 1.037 0.454 Vibration 12 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.644792D-64 -64.190580 -147.804274 Total V=0 0.252012D+17 16.401422 37.765669 Vib (Bot) 0.261452D-77 -77.582607 -178.640555 Vib (Bot) 1 0.583763D+01 0.766237 1.764325 Vib (Bot) 2 0.223631D+01 0.349531 0.804825 Vib (Bot) 3 0.194381D+01 0.288653 0.664648 Vib (Bot) 4 0.176427D+01 0.246564 0.567735 Vib (Bot) 5 0.159769D+01 0.203491 0.468556 Vib (Bot) 6 0.872274D+00 -0.059347 -0.136652 Vib (Bot) 7 0.777938D+00 -0.109055 -0.251108 Vib (Bot) 8 0.561494D+00 -0.250655 -0.577155 Vib (Bot) 9 0.431681D+00 -0.364837 -0.840067 Vib (Bot) 10 0.383594D+00 -0.416128 -0.958170 Vib (Bot) 11 0.250577D+00 -0.601059 -1.383989 Vib (Bot) 12 0.235598D+00 -0.627829 -1.445630 Vib (V=0) 0.102187D+04 3.009395 6.929388 Vib (V=0) 1 0.635900D+01 0.803389 1.849872 Vib (V=0) 2 0.279152D+01 0.445841 1.026586 Vib (V=0) 3 0.250708D+01 0.399169 0.919120 Vib (V=0) 4 0.233375D+01 0.368054 0.847476 Vib (V=0) 5 0.217410D+01 0.337279 0.776613 Vib (V=0) 6 0.150542D+01 0.177657 0.409070 Vib (V=0) 7 0.142476D+01 0.153743 0.354006 Vib (V=0) 8 0.125185D+01 0.097552 0.224621 Vib (V=0) 9 0.116057D+01 0.064670 0.148909 Vib (V=0) 10 0.113019D+01 0.053153 0.122389 Vib (V=0) 11 0.105928D+01 0.025009 0.057585 Vib (V=0) 12 0.105273D+01 0.022315 0.051383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491599D+08 7.691611 17.710589 Rotational 0.501668D+06 5.700416 13.125693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000025693 -0.000015882 0.000040452 2 6 -0.000064787 0.000058692 -0.000059841 3 8 0.000065399 -0.000054672 0.000002059 4 6 -0.000010703 0.000025394 0.000013230 5 6 -0.000000524 -0.000000837 -0.000002236 6 6 0.000001232 -0.000000657 -0.000001781 7 6 -0.000003169 0.000003418 -0.000003109 8 6 -0.000016385 -0.000010918 -0.000000755 9 1 -0.000005450 0.000001553 0.000010412 10 1 0.000003007 -0.000001829 0.000000589 11 1 0.000000953 -0.000006052 -0.000004882 12 1 0.000006703 0.000007769 -0.000000067 13 1 0.000000849 -0.000003254 -0.000000132 14 1 0.000002822 -0.000001344 0.000001494 15 1 -0.000001890 -0.000000260 -0.000000509 16 1 -0.000000384 -0.000003128 0.000003026 17 1 -0.000003340 0.000002597 0.000002294 18 1 -0.000000217 -0.000000139 -0.000000794 19 1 -0.000000034 0.000000532 0.000000370 20 1 0.000000224 -0.000000984 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065399 RMS 0.000019493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055761 RMS 0.000010624 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 --- -0.01113 0.00103 0.00188 0.00226 0.00264 Eigenvalues --- 0.00319 0.03324 0.03856 0.04009 0.04094 Eigenvalues --- 0.04641 0.04761 0.04773 0.04984 0.05699 Eigenvalues --- 0.05851 0.06392 0.06958 0.07413 0.09954 Eigenvalues --- 0.10296 0.12243 0.12629 0.12658 0.12967 Eigenvalues --- 0.13500 0.13670 0.14481 0.15320 0.15942 Eigenvalues --- 0.16354 0.19964 0.20878 0.24031 0.24543 Eigenvalues --- 0.28292 0.29568 0.30153 0.31849 0.32268 Eigenvalues --- 0.32523 0.32885 0.33106 0.33552 0.33584 Eigenvalues --- 0.33744 0.33965 0.33996 0.34492 0.34656 Eigenvalues --- 0.35374 0.35807 0.39206 0.91530 Eigenvectors required to have negative eigenvalues: D1 D2 A4 D4 A3 1 -0.72578 -0.67317 -0.07071 0.05600 -0.05446 A31 D3 D5 A1 A2 1 -0.03861 0.03746 0.03366 0.03365 0.02455 Angle between quadratic step and forces= 78.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055848 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27455 -0.00004 0.00000 -0.00007 -0.00007 2.27448 R2 2.60836 0.00006 0.00000 0.00024 0.00024 2.60860 R3 2.85776 0.00002 0.00000 0.00004 0.00004 2.85780 R4 2.71608 0.00003 0.00000 0.00010 0.00010 2.71618 R5 2.87544 -0.00001 0.00000 -0.00002 -0.00002 2.87543 R6 2.08057 -0.00000 0.00000 -0.00001 -0.00001 2.08056 R7 2.07638 -0.00000 0.00000 -0.00001 -0.00001 2.07637 R8 2.89537 -0.00000 0.00000 -0.00001 -0.00001 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07244 R11 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R12 2.89935 -0.00000 0.00000 -0.00001 -0.00001 2.89934 R13 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R14 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R15 2.07361 0.00000 0.00000 0.00001 0.00001 2.07362 R16 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 R17 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R18 2.07157 0.00000 0.00000 0.00001 0.00001 2.07159 R19 2.07003 -0.00001 0.00000 -0.00004 -0.00004 2.06999 A1 2.11804 -0.00003 0.00000 -0.00014 -0.00014 2.11790 A2 2.17782 0.00002 0.00000 0.00013 0.00013 2.17795 A3 1.98460 0.00001 0.00000 -0.00003 -0.00003 1.98457 A4 2.04000 -0.00003 0.00000 -0.00026 -0.00026 2.03974 A5 1.88743 -0.00000 0.00000 -0.00001 -0.00001 1.88742 A6 1.92315 0.00001 0.00000 0.00011 0.00011 1.92326 A7 1.90539 -0.00000 0.00000 -0.00006 -0.00006 1.90533 A8 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A9 1.93427 0.00000 0.00000 -0.00002 -0.00002 1.93425 A10 1.88465 -0.00000 0.00000 -0.00002 -0.00002 1.88464 A11 1.94189 -0.00000 0.00000 -0.00000 -0.00000 1.94189 A12 1.94035 0.00000 0.00000 0.00000 0.00000 1.94036 A13 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A14 1.88064 0.00000 0.00000 -0.00000 -0.00000 1.88064 A15 1.88067 0.00000 0.00000 0.00000 0.00000 1.88068 A16 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96744 -0.00000 0.00000 -0.00000 -0.00000 1.96744 A18 1.90918 0.00000 0.00000 -0.00000 -0.00000 1.90917 A19 1.90936 0.00000 0.00000 0.00001 0.00001 1.90937 A20 1.91150 -0.00000 0.00000 -0.00002 -0.00002 1.91148 A21 1.91001 0.00000 0.00000 0.00002 0.00002 1.91003 A22 1.85282 -0.00000 0.00000 -0.00000 -0.00000 1.85282 A23 1.96505 -0.00000 0.00000 0.00000 0.00000 1.96505 A24 1.89268 0.00000 0.00000 0.00002 0.00002 1.89270 A25 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A26 1.92250 -0.00000 0.00000 -0.00001 -0.00001 1.92250 A27 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A28 1.86215 -0.00000 0.00000 -0.00001 -0.00001 1.86214 A29 1.92436 0.00002 0.00000 0.00015 0.00015 1.92451 A30 1.90091 -0.00001 0.00000 -0.00019 -0.00019 1.90072 A31 1.93995 -0.00000 0.00000 0.00008 0.00008 1.94002 A32 1.91301 -0.00000 0.00000 -0.00005 -0.00005 1.91296 A33 1.91788 -0.00001 0.00000 0.00001 0.00001 1.91789 A34 1.86670 -0.00000 0.00000 -0.00001 -0.00001 1.86669 D1 1.74747 0.00000 0.00000 0.00048 0.00048 1.74795 D2 -1.46982 -0.00001 0.00000 -0.00001 -0.00001 -1.46982 D3 -0.14803 -0.00001 0.00000 -0.00132 -0.00132 -0.14935 D4 1.95166 -0.00001 0.00000 -0.00141 -0.00141 1.95025 D5 -2.27926 -0.00001 0.00000 -0.00149 -0.00149 -2.28076 D6 3.07227 0.00001 0.00000 -0.00080 -0.00080 3.07146 D7 -1.11123 0.00001 0.00000 -0.00089 -0.00089 -1.11212 D8 0.94104 0.00001 0.00000 -0.00098 -0.00098 0.94006 D9 -3.13510 -0.00000 0.00000 -0.00063 -0.00063 -3.13572 D10 1.03789 0.00000 0.00000 -0.00068 -0.00068 1.03720 D11 -1.02911 -0.00000 0.00000 -0.00069 -0.00069 -1.02980 D12 3.13176 -0.00000 0.00000 0.00003 0.00003 3.13179 D13 0.99992 -0.00000 0.00000 0.00003 0.00003 0.99994 D14 -1.01786 -0.00000 0.00000 0.00003 0.00003 -1.01783 D15 -1.04490 0.00000 0.00000 0.00016 0.00016 -1.04475 D16 3.10644 0.00000 0.00000 0.00015 0.00015 3.10659 D17 1.08866 0.00000 0.00000 0.00016 0.00016 1.08882 D18 1.04388 0.00000 0.00000 0.00012 0.00012 1.04400 D19 -1.08796 0.00000 0.00000 0.00012 0.00012 -1.08785 D20 -3.10574 0.00000 0.00000 0.00012 0.00012 -3.10562 D21 3.14117 -0.00000 0.00000 -0.00022 -0.00022 3.14095 D22 -1.01090 -0.00000 0.00000 -0.00025 -0.00025 -1.01115 D23 1.01183 -0.00000 0.00000 -0.00025 -0.00025 1.01158 D24 -1.04577 -0.00000 0.00000 -0.00023 -0.00023 -1.04600 D25 1.08534 -0.00000 0.00000 -0.00025 -0.00025 1.08508 D26 3.10807 -0.00000 0.00000 -0.00025 -0.00025 3.10782 D27 1.04530 -0.00000 0.00000 -0.00022 -0.00022 1.04508 D28 -3.10678 -0.00000 0.00000 -0.00025 -0.00025 -3.10702 D29 -1.08404 -0.00000 0.00000 -0.00025 -0.00025 -1.08429 D30 -3.14007 0.00000 0.00000 0.00072 0.00072 -3.13935 D31 -1.02516 0.00000 0.00000 0.00074 0.00074 -1.02442 D32 1.02384 0.00000 0.00000 0.00072 0.00072 1.02456 D33 1.01332 0.00000 0.00000 0.00074 0.00074 1.01406 D34 3.12823 0.00000 0.00000 0.00076 0.00076 3.12899 D35 -1.10596 0.00000 0.00000 0.00074 0.00074 -1.10522 D36 -1.01109 0.00000 0.00000 0.00074 0.00074 -1.01035 D37 1.10382 0.00000 0.00000 0.00076 0.00076 1.10458 D38 -3.13037 0.00000 0.00000 0.00074 0.00074 -3.12962 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002086 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-3.937780D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3804 -DE/DX = 0.0001 ! ! R3 R(2,8) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5216 -DE/DX = 0.0 ! ! R6 R(4,12) 1.101 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0988 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.3465 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.7874 -DE/DX = 0.0 ! ! A3 A(3,2,8) 113.7078 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.8686 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.1409 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.1946 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1673 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5273 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.8245 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9819 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2621 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1742 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.139 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7525 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7548 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5841 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7259 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3876 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.399 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5198 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4366 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1588 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5893 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4439 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6626 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.151 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1074 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6927 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.2661 -DE/DX = 0.0 ! ! A30 A(2,8,10) 108.9032 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1552 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.6047 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.887 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9532 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 100.1501 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) -84.2145 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) -8.5572 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 111.7412 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -130.6778 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) 175.9819 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -63.7197 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 53.8613 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.6636 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.4273 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.0034 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.4384 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2926 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.3172 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8596 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9946 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3848 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8169 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.329 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9388 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9632 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9347 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9594 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9313 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1707 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0648 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8785 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0194 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1253 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.8712 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6947 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7032 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.1012 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2777 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3243 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8886 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2879 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3141 -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 0.129650D+01 0.329538D+01 0.109922D+02 x -0.851331D-01 -0.216387D+00 -0.721788D+00 y 0.505883D+00 0.128583D+01 0.428905D+01 z 0.119069D+01 0.302644D+01 0.100951D+02 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 0.698369D+02 0.103488D+02 0.115145D+02 aniso 0.269316D+02 0.399085D+01 0.444042D+01 xx 0.768774D+02 0.113921D+02 0.126754D+02 yx 0.795568D+01 0.117891D+01 0.131171D+01 yy 0.605045D+02 0.896585D+01 0.997585D+01 zx 0.934695D+01 0.138508D+01 0.154110D+01 zy 0.448940D+01 0.665261D+00 0.740203D+00 zz 0.721288D+02 0.106884D+02 0.118924D+02 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00218314 0.02270547 0.01201226 6 0.14672330 -0.88115230 2.09394071 8 2.45810153 -1.38564643 3.19238229 6 3.37622461 0.41698902 5.00473818 6 9.68527788 0.40880727 8.85118837 6 7.10801339 1.31625979 7.89338208 6 5.93346005 -0.49178512 5.95492248 6 -2.08249789 -1.74706796 3.65840437 1 -3.84888223 -1.17997747 2.75923381 1 -2.02113048 -3.81058143 3.83031239 1 -1.99122063 -0.97842744 5.57826923 1 2.03287606 0.59587704 6.58340413 1 3.54514021 2.27487299 4.09309797 1 7.19780674 -0.71252861 4.32625446 1 5.70023779 -2.37742793 6.78821695 1 5.81493006 1.54334934 9.50332673 1 7.31186430 3.20111315 7.04543239 1 10.48204476 1.73169024 10.23022324 1 9.53339355 -1.44385716 9.76746538 1 11.03991000 0.22768236 7.29356595 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129650D+01 0.329538D+01 0.109922D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129650D+01 0.329538D+01 0.109922D+02 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 0.698369D+02 0.103488D+02 0.115145D+02 aniso 0.269316D+02 0.399085D+01 0.444042D+01 xx 0.782986D+02 0.116027D+02 0.129097D+02 yx 0.384691D+01 0.570053D+00 0.634270D+00 yy 0.591500D+02 0.876513D+01 0.975253D+01 zx 0.114132D+02 0.169127D+01 0.188179D+01 zy -0.115292D+01 -0.170845D+00 -0.190090D+00 zz 0.720620D+02 0.106785D+02 0.118814D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C6H12O2\BESSELMAN\31-Aug-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H12O2 n-butyl acetate (100°)\\0,1\O,-0.0014096016,0.0135265 184,0.0010737721\C,-0.0015190328,0.0041131174,1.2046746971\O,1.1771267 653,0.0014750229,1.9229902873\C,1.6116495142,1.2603871437,2.4634739697 \C,4.8090398711,2.0952042235,4.5537285731\C,3.4879705115,2.3213149182, 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REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 15 minutes 48.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.6 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:37:07 2020.