Entering Gaussian System, Link 0=g09 Input=ETOH.hess.com Output=ETOH.hess.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107824/Gau-5573.inp -scrdir=/scratch/cmayne2/107824/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5574. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.01 8-May-2009 1-Sep-2015 ****************************************** %chk=ETOH.hess.chk %nproc=1 Will use up to 1 processors via shared memory. %mem=1GB ---------------------------------------------------------------------- # MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF= Tight Guess=Read ---------------------------------------------------------------------- 1/10=4,18=120,29=7,30=1,38=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=9,14=-4,16=1,25=1,30=1,71=2,116=-2/1,2,3; 4/5=1/1; 5/5=2,32=2,38=6,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10; 10/6=2,21=1,31=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4,31=1/2; 11/12=2,14=11,16=1,17=2,28=-2,31=1,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,30=1,33=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------------------------------- simtype="Geometry optimization" -------------------------------------------------- Redundant internal coordinates taken from checkpoint file: ETOH.hess.chk Charge = 0 Multiplicity = 1 C,0,-0.0287338793,0.0044115289,-0.0047894809 H,0,-0.4974702485,0.93283043,0.3380523055 H,0,-0.3469685596,-0.7993661301,0.6662736617 H,0,-0.3924992847,-0.2120134353,-1.0116142758 C,0,1.485229631,0.1381425601,-0.0174726907 H,0,1.8616863306,0.3439760471,0.994734629 H,0,1.949174817,-0.7909011784,-0.3562264084 O,0,1.93319063,1.1330933246,-0.9395365964 H,0,1.5743905811,1.9838269846,-0.6364210921 Recover connectivity data from disk. The following ModRedundant input section has been read: B * * K In this task builder options are not available, so the previous line wont be used. A * * * K In this task builder options are not available, so the previous line wont be used. L * * * * K In this task builder options are not available, so the previous line wont be used. D * * * * K B 1 2 A B 1 3 A B 1 4 A B 1 5 A B 5 6 A B 5 7 A B 5 8 A B 8 9 A A 1 5 6 A A 1 5 7 A A 1 5 8 A A 2 1 3 A A 2 1 4 A A 2 1 5 A A 3 1 4 A A 3 1 5 A A 4 1 5 A A 5 8 9 A A 6 5 7 A A 6 5 8 A A 7 5 8 A D 2 1 5 6 A D 2 1 5 7 A D 2 1 5 8 A D 3 1 5 6 A D 3 1 5 7 A D 3 1 5 8 A D 4 1 5 6 A D 4 1 5 7 A D 4 1 5 8 A D 1 5 8 9 A D 6 5 8 9 A D 7 5 8 9 A GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5199 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0994 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0923 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.4286 calculate D2E/DX2 analytically ! ! R8 R(8,9) 0.9718 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8326 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.303 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7553 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8371 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0629 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9684 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4796 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 110.5382 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 112.2725 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.4178 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 110.885 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 105.0115 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 107.0143 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 61.0223 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 179.7824 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,8) -63.3239 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -58.7721 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 59.988 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,8) 176.8817 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.3069 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -60.5468 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,8) 56.347 calculate D2E/DX2 analytically ! ! D10 D(1,5,8,9) 62.8166 calculate D2E/DX2 analytically ! ! D11 D(6,5,8,9) -61.3047 calculate D2E/DX2 analytically ! ! D12 D(7,5,8,9) -177.0282 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028734 0.004412 -0.004789 2 1 0 -0.497470 0.932830 0.338052 3 1 0 -0.346969 -0.799366 0.666274 4 1 0 -0.392499 -0.212013 -1.011614 5 6 0 1.485230 0.138143 -0.017473 6 1 0 1.861686 0.343976 0.994735 7 1 0 1.949175 -0.790901 -0.356226 8 8 0 1.933191 1.133093 -0.939537 9 1 0 1.574391 1.983827 -0.636421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095087 0.000000 3 H 1.094375 1.769431 0.000000 4 H 1.092182 1.772932 1.778304 0.000000 5 C 1.519911 2.165416 2.168728 2.153321 0.000000 6 H 2.165188 2.518651 2.508640 3.068536 1.099387 7 H 2.160591 3.072352 2.513534 2.499616 1.092301 8 O 2.448841 2.753262 3.392956 2.687627 1.428565 9 H 2.624319 2.519286 3.624196 2.971724 1.948743 6 7 8 9 6 H 0.000000 7 H 1.766549 0.000000 8 O 2.090269 2.010538 0.000000 9 H 2.330734 2.813910 0.971784 0.000000 Symmetry turned off by external request. Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1700857 9.2091025 8.1306573 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5487365661 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the checkpoint file: ETOH.hess.chk B after Tr= 2.060733 0.827004 -0.556384 Rot= 0.295857 0.096658 0.294421 0.903572 Ang= 145.58 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. Keep R1 ints in memory in canonical form, NReq=2215640. SCF Done: E(RHF) = -154.074143301 A.U. after 1 cycles Convg = 0.3038D-09 -V/T = 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Disk-based method using ON**2 memory for 10 occupieds at a time. Permanent disk used for amplitudes= 400972 words. Estimated scratch disk usage= 4097895 words. Actual scratch disk usage= 4097895 words. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1627412574D-01 E2= -0.5386667784D-01 alpha-beta T2 = 0.1020211422D+00 E2= -0.3352458497D+00 beta-beta T2 = 0.1627412574D-01 E2= -0.5386667784D-01 ANorm= 0.1065161675D+01 E2 = -0.4429792054D+00 EUMP2 = -0.15451712250643D+03 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111 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=2187831. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5. 27 vectors produced by pass 0 Test12= 1.91D-15 3.33D-09 XBig12= 5.95D+00 8.63D-01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.91D-15 3.33D-09 XBig12= 1.28D-01 7.30D-02. 27 vectors produced by pass 2 Test12= 1.91D-15 3.33D-09 XBig12= 2.56D-03 9.78D-03. 27 vectors produced by pass 3 Test12= 1.91D-15 3.33D-09 XBig12= 1.30D-05 6.26D-04. 27 vectors produced by pass 4 Test12= 1.91D-15 3.33D-09 XBig12= 6.42D-08 4.93D-05. 27 vectors produced by pass 5 Test12= 1.91D-15 3.33D-09 XBig12= 1.94D-10 3.75D-06. 6 vectors produced by pass 6 Test12= 1.91D-15 3.33D-09 XBig12= 7.95D-13 2.93D-07. 3 vectors produced by pass 7 Test12= 1.91D-15 3.33D-09 XBig12= 2.95D-15 1.38D-08. Inverted reduced A of dimension 171 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. MDV= 134217728. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 654368 In DefCFB: NBatch= 1 ICI= 13 ICA= 44 LFMax= 22 Large arrays: LIAPS= 7433712 LIARS= 3423420 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1627412574D-01 E2= -0.5386667784D-01 alpha-beta T2 = 0.1020211422D+00 E2= -0.3352458497D+00 beta-beta T2 = 0.1627412574D-01 E2= -0.5386667784D-01 ANorm= 0.1506366087D+01 E2 = -0.4429792054D+00 EUMP2 = -0.15451712250643D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.88D-02 LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.39D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.51D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.95D-06 Max=3.05D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.83D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.19D-08 Max=4.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.33D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.15D-10 Max=2.93D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.90D-11 Max=3.51D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. R2 and R3 integrals will be kept in memory, NReq= 3554062. DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.55737 -11.27527 -11.22001 -1.34782 -1.01126 Alpha occ. eigenvalues -- -0.84419 -0.68138 -0.61850 -0.60198 -0.54256 Alpha occ. eigenvalues -- -0.52332 -0.47933 -0.43859 Alpha virt. eigenvalues -- 0.21945 0.27009 0.29426 0.30680 0.31618 Alpha virt. eigenvalues -- 0.34051 0.39947 0.42148 0.72708 0.75065 Alpha virt. eigenvalues -- 0.78887 0.81084 0.89849 0.91727 1.07079 Alpha virt. eigenvalues -- 1.13201 1.15161 1.17478 1.17874 1.19704 Alpha virt. eigenvalues -- 1.22649 1.27815 1.30304 1.42344 1.61383 Alpha virt. eigenvalues -- 1.72174 1.78287 1.83597 2.04096 2.10870 Alpha virt. eigenvalues -- 2.21641 2.27388 2.41519 2.47006 2.53905 Alpha virt. eigenvalues -- 2.62323 2.70093 2.74601 2.84917 2.98755 Alpha virt. eigenvalues -- 3.18386 4.14134 4.59564 4.81755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163911 0.385589 0.374223 0.387614 0.341346 -0.054293 2 H 0.385589 0.554323 -0.026309 -0.028795 -0.036364 -0.004411 3 H 0.374223 -0.026309 0.543806 -0.023301 -0.032016 0.001035 4 H 0.387614 -0.028795 -0.023301 0.519600 -0.035321 0.004674 5 C 0.341346 -0.036364 -0.032016 -0.035321 4.758231 0.397953 6 H -0.054293 -0.004411 0.001035 0.004674 0.397953 0.592414 7 H -0.044193 0.004192 -0.000852 -0.004366 0.408260 -0.037411 8 O -0.050497 -0.000764 0.003112 0.001865 0.218034 -0.036284 9 H -0.003748 0.003589 -0.000043 -0.000438 -0.027246 -0.004719 7 8 9 1 C -0.044193 -0.050497 -0.003748 2 H 0.004192 -0.000764 0.003589 3 H -0.000852 0.003112 -0.000043 4 H -0.004366 0.001865 -0.000438 5 C 0.408260 0.218034 -0.027246 6 H -0.037411 -0.036284 -0.004719 7 H 0.535844 -0.038177 0.005860 8 O -0.038177 8.382749 0.256130 9 H 0.005860 0.256130 0.341259 Mulliken atomic charges: 1 1 C -0.499954 2 H 0.148950 3 H 0.160344 4 H 0.178466 5 C 0.007122 6 H 0.141042 7 H 0.170842 8 O -0.736167 9 H 0.429356 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012194 5 C 0.319006 8 O -0.306811 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.007566 2 H -0.023723 3 H -0.011284 4 H -0.002652 5 C 0.523895 6 H -0.089207 7 H -0.035117 8 O -0.607057 9 H 0.252712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045226 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.399571 6 H 0.000000 7 H 0.000000 8 O -0.354345 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 333.5257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1750 Y= 0.2112 Z= 1.5073 Tot= 1.9228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6974 YY= -16.5334 ZZ= -22.2031 XY= -1.1691 XZ= 3.5273 YZ= 1.3172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5528 YY= 4.6112 ZZ= -1.0585 XY= -1.1691 XZ= 3.5273 YZ= 1.3172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.7795 YYY= -12.5100 ZZZ= 18.2754 XYY= -17.1500 XXY= -12.9142 XXZ= 12.9550 XZZ= -25.4228 YZZ= -10.1515 YYZ= 4.7954 XYZ= 3.5164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -287.5694 YYYY= -57.2082 ZZZZ= -65.2111 XXXY= -58.3592 XXXZ= 46.8527 YYYX= -28.6575 YYYZ= 13.3763 ZZZX= 36.2850 ZZZY= 21.7123 XXYY= -54.0450 XXZZ= -61.7313 YYZZ= -25.0978 XXYZ= 14.8819 YYXZ= 9.8314 ZZXY= -18.5396 N-N= 8.154873656613D+01 E-N=-5.246947186273D+02 KE= 1.537321260006D+02 Exact polarizability: 24.988 0.155 27.153 -0.797 -0.796 24.564 Approx polarizability: 19.457 -0.652 22.815 -0.637 -0.038 21.223 Use density number 2. Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 57 MinDer = 2 MaxDer = 2 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 PRISM was handed 134172614 working-precision words and 300 shell-pairs IPart= 0 NShTot= 300 NBatch= 30 AvBLen= 10.0 Entering OneElI... Calculate potential energy integrals NBasis = 57 MinDer = 2 MaxDer = 2 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 PRISM was handed 134178227 working-precision words and 299 shell-pairs IPart= 0 NShTot= 2691 NBatch= 299 AvBLen= 9.0 Polarizability after L701: 1 2 3 1 0.249877D+02 2 0.154799D+00 0.271530D+02 3 -0.796707D+00 -0.795843D+00 0.245645D+02 Dipole Derivatives after L701: 1 2 3 4 5 1 -0.125187D+00 -0.343848D-01 -0.164094D-01 -0.546593D-02 0.896258D-01 2 -0.648463D-01 0.591163D-01 0.273626D-01 0.388254D-01 -0.109789D+00 3 0.201332D-01 0.152247D-01 0.433728D-01 0.147790D-01 -0.596595D-01 6 7 8 9 10 1 0.203779D-01 0.184044D-01 -0.534021D-01 0.432369D-01 0.139852D-01 2 -0.570129D-01 -0.392769D-01 -0.428771D-01 0.948326D-01 -0.724036D-02 3 0.440853D-01 0.276644D-01 0.923701D-01 -0.938086D-02 -0.384273D-01 11 12 13 14 15 1 -0.253238D-02 -0.738975D-01 0.492767D+00 0.147923D+00 -0.405866D-01 2 0.635125D-01 -0.403784D-01 0.159156D+00 0.546453D+00 -0.178968D+00 3 -0.305452D-01 -0.854549D-01 -0.697661D-01 -0.209259D+00 0.532465D+00 16 17 18 19 20 1 -0.499677D-01 -0.430939D-01 -0.761402D-01 -0.254945D-01 0.609171D-01 2 -0.397510D-01 -0.134149D-01 0.188977D-01 0.586976D-01 -0.100198D+00 3 -0.590353D-01 -0.257492D-01 -0.204239D+00 0.312058D-01 -0.239340D-01 21 22 23 24 25 1 0.464260D-01 -0.623532D+00 -0.247962D+00 0.158056D-01 0.304490D+00 2 -0.420447D-01 -0.223087D+00 -0.609881D+00 0.248232D+00 0.117522D+00 3 0.203411D-01 0.365656D-02 0.289255D+00 -0.587759D+00 0.697896D-01 26 27 1 0.829093D-01 0.811872D-01 2 0.207077D+00 -0.709212D-01 3 -0.477025D-01 0.246569D+00 Hessian after L701: 1 2 3 4 5 1 0.641421D+01 2 -0.642574D+00 0.948193D+01 3 0.457599D+00 0.289045D-01 0.955510D+01 4 -0.217583D+01 -0.732411D+00 -0.245292D+00 0.194095D+01 5 -0.624924D+00 -0.130854D+01 0.429430D+00 0.688050D+00 0.136044D+01 6 -0.230541D+00 0.471243D+00 -0.236056D+01 0.367782D+00 -0.420571D+00 7 -0.225863D+01 0.371590D+00 -0.307006D+00 0.632207D-01 0.160266D-01 8 0.325278D+00 -0.148292D+01 -0.739074D+00 0.801080D-02 -0.975899D-01 9 -0.269687D+00 -0.739624D+00 -0.177361D+01 -0.119952D-01 0.123632D-01 10 -0.235328D+01 0.109673D+00 0.630029D+00 0.760361D-01 -0.590338D-03 11 0.104812D+00 -0.247984D+01 0.343138D+00 -0.452055D-03 -0.801214D-02 12 0.508625D+00 0.293024D+00 -0.104314D+01 0.133244D-01 -0.770228D-01 13 0.107347D+00 0.555977D+00 -0.184705D+00 -0.164560D-01 -0.247278D-01 14 0.560609D+00 -0.417283D+01 0.186584D-01 0.463101D-01 0.673230D-01 15 -0.160442D+00 0.184560D-01 -0.426828D+01 -0.250327D-01 0.357327D-01 16 -0.942310D-01 -0.574748D-01 -0.107477D+00 -0.267840D-01 0.625382D-02 17 -0.376225D-01 0.915905D-01 -0.155327D-01 0.872220D-02 0.630063D-02 18 -0.102850D+00 -0.271238D-01 0.890981D-01 -0.835567D-02 -0.190648D-02 19 -0.605536D-01 0.455254D-01 0.328299D-01 0.385767D-01 -0.464513D-01 20 0.200484D-01 0.941733D-01 0.361882D-02 -0.531227D-01 0.251756D-01 21 0.120728D-01 0.740496D-02 0.654900D-01 -0.177670D-01 0.149406D-01 22 0.422230D+00 0.345235D+00 -0.277520D+00 0.738382D-01 -0.304774D-01 23 0.266713D+00 -0.247897D+00 -0.640931D-01 -0.968157D-03 -0.356024D-01 24 -0.222637D+00 -0.679954D-01 -0.238536D+00 -0.549880D-01 0.157248D-01 25 -0.125275D-02 0.445892D-02 0.154146D-02 0.264517D-01 0.168408D-01 26 0.276610D-01 0.243358D-01 -0.504962D-02 0.358607D-01 -0.949366D-02 27 0.786120D-02 0.157107D-01 -0.255483D-01 -0.176758D-01 -0.869104D-02 6 7 8 9 10 6 0.230773D+01 7 -0.162092D-01 0.208651D+01 8 0.470092D-01 -0.440761D+00 0.147855D+01 9 0.610436D-01 0.347709D+00 0.733222D+00 0.176293D+01 10 0.169077D-01 0.556926D-01 0.106070D-01 0.229129D-02 0.214655D+01 11 -0.118582D+00 0.135550D-01 0.455211D-01 0.670222D-01 -0.244476D+00 12 -0.373072D-01 -0.357002D-02 0.293181D-01 -0.775048D-01 -0.635028D+00 13 -0.243323D-01 0.515143D-02 -0.108581D-02 0.212398D-02 -0.225336D-01 14 0.176629D-01 -0.364882D-01 0.245679D-01 -0.159233D-01 0.197612D-01 15 0.530485D-01 0.321356D-01 -0.132280D-01 0.202185D-01 -0.454263D-01 16 -0.915376D-02 0.212943D-01 0.202190D-01 -0.141251D-03 0.314364D-01 17 0.332732D-02 0.160347D-01 0.128945D-02 -0.747216D-03 0.116454D-01 18 0.416392D-02 0.105117D-01 0.992791D-02 -0.117697D-01 0.577848D-01 19 -0.198166D-01 0.787484D-02 0.479669D-02 -0.855751D-02 -0.266177D-01 20 0.173363D-01 -0.538901D-02 -0.776458D-02 0.580498D-02 0.704197D-02 21 -0.718034D-02 -0.607227D-02 -0.344394D-02 0.141896D-02 -0.110532D-01 22 -0.652867D-01 0.208348D-01 0.725546D-01 -0.621436D-01 0.955731D-01 23 0.147920D-02 0.606334D-01 0.306218D-01 -0.569457D-01 0.823751D-01 24 -0.140384D-01 -0.576179D-01 -0.642776D-01 0.191390D-01 -0.176315D-01 25 -0.193502D-01 -0.194981D-02 0.380904D-03 0.401185D-03 -0.285184D-02 26 -0.189055D-01 0.479877D-02 0.772238D-02 -0.517294D-02 0.396254D-02 27 -0.689629D-02 0.119815D-03 0.545335D-03 -0.185969D-02 0.212641D-02 11 12 13 14 15 11 0.240922D+01 12 -0.312582D+00 0.108528D+01 13 0.896325D-02 0.293168D-01 0.943650D+01 14 0.454246D-01 0.366963D-01 -0.151132D+01 0.990754D+01 15 0.113603D-01 0.802251D-01 0.120231D+01 0.234883D+01 0.104870D+02 16 0.148750D-01 0.530424D-01 -0.247010D+01 0.848151D-01 0.651526D+00 17 -0.113316D-01 0.139123D-01 0.765029D-01 -0.269309D+01 0.212558D+00 18 0.168654D-01 0.397581D-01 0.644665D+00 0.240566D+00 -0.102626D+01 19 0.803678D-02 -0.512807D-02 -0.244202D+01 -0.751336D+00 -0.230553D+00 20 0.525763D-02 -0.434394D-02 -0.761449D+00 -0.130518D+01 0.491416D+00 21 0.305647D-02 0.471756D-02 -0.204529D+00 0.424674D+00 -0.268859D+01 22 0.960455D-01 0.397781D-01 -0.465429D+01 0.164093D+01 -0.142469D+01 23 -0.982640D-02 0.126373D-01 0.163353D+01 -0.190671D+01 -0.311256D+01 24 -0.120698D-01 -0.535684D-01 -0.144975D+01 -0.315182D+01 -0.270907D+01 25 -0.135886D-02 -0.360477D-03 0.563971D-01 -0.532768D-01 0.164670D-03 26 0.358472D-02 0.836126D-02 0.236153D-01 0.329568D-01 0.743760D-02 27 0.179204D-02 0.154230D-02 -0.151021D-01 0.806530D-01 0.517236D-01 16 17 18 19 20 16 0.236499D+01 17 -0.450962D-01 0.266034D+01 18 -0.727032D+00 -0.198753D+00 0.760225D+00 19 0.113007D+00 0.667943D-03 0.144718D-01 0.234398D+01 20 0.514657D-02 -0.930028D-02 -0.150860D+00 0.870631D+00 0.102767D+01 21 0.187501D-01 -0.148610D+00 -0.602570D-01 0.203127D+00 -0.463382D+00 22 0.490774D-01 -0.338587D-01 0.109678D+00 0.436297D-01 -0.612247D-01 23 -0.307968D-01 -0.348290D-01 0.937136D-01 -0.102755D+00 0.540704D-01 24 0.126300D+00 0.110282D+00 0.219489D+00 0.106829D-01 0.104785D+00 25 0.113111D-01 0.300425D-02 0.112703D-02 -0.178774D-01 -0.216830D-01 26 0.205822D-02 -0.109726D-01 0.175707D-01 -0.291155D-01 0.115902D+00 27 -0.581462D-02 0.235632D-01 -0.144431D-01 0.294343D-02 -0.437490D-02 21 22 23 24 25 21 0.273647D+01 22 0.404264D-02 0.686341D+01 23 0.167246D+00 -0.121336D+01 0.325788D+01 24 -0.295675D-01 0.182444D+01 0.246826D+01 0.587737D+01 25 0.142790D-02 -0.291430D+01 -0.695364D+00 -0.158798D+00 0.284407D+01 26 -0.188578D-02 -0.815839D+00 -0.110771D+01 0.597111D+00 0.746998D+00 27 -0.224949D-01 -0.148305D+00 0.490269D+00 -0.307122D+01 0.173847D+00 26 27 26 0.943675D+00 27 -0.599467D+00 0.308919D+01 ICntrl= 100127. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-10 PrismS was handed 134181472 working-precision words and 299 shell-pairs LenC2 before Schwartz= 300 after= 300. FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F NIJTC = 6 NIJTAt= 0 NIJTCD= 0 NIJTT = 6 IJTBeg= 1 IJTEnd= 6 KLTBeg= 1 KLTEnd= 6 IPTBeg= 1 IPTEnd= 6 IPTBCv= 1 IPTECv= 6 IZTBeg= 1 IZTEnd= 6 IZTBCv= 1 IZTECv= 6 IWTBeg= 7 IWTEnd= 6 IWTBCv= 7 IWTECv= 6 INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 6 NCel replicated for PrismC: 1 CoulSu: NPrtUS= 1 ThrOK=F IAlg=1 Enter PrismC: JobTyp=22 DoJE=F Cont=F. PrismC was handed 134181131 working-precision words and 299 shell-pairs IPart= 0 NShTot= 44311 NShNF= 44311 NShFF= 0 NBatch= 1454 AvBLen= 30.5 Polarizability after L703: 1 2 3 1 0.249877D+02 2 0.154799D+00 0.271530D+02 3 -0.796707D+00 -0.795843D+00 0.245645D+02 Dipole Derivatives after L703: 1 2 3 4 5 1 -0.125187D+00 -0.343848D-01 -0.164094D-01 -0.546593D-02 0.896258D-01 2 -0.648463D-01 0.591163D-01 0.273626D-01 0.388254D-01 -0.109789D+00 3 0.201332D-01 0.152247D-01 0.433728D-01 0.147790D-01 -0.596595D-01 6 7 8 9 10 1 0.203779D-01 0.184044D-01 -0.534021D-01 0.432369D-01 0.139852D-01 2 -0.570129D-01 -0.392769D-01 -0.428771D-01 0.948326D-01 -0.724036D-02 3 0.440853D-01 0.276644D-01 0.923701D-01 -0.938086D-02 -0.384273D-01 11 12 13 14 15 1 -0.253238D-02 -0.738975D-01 0.492767D+00 0.147923D+00 -0.405866D-01 2 0.635125D-01 -0.403784D-01 0.159156D+00 0.546453D+00 -0.178968D+00 3 -0.305452D-01 -0.854549D-01 -0.697661D-01 -0.209259D+00 0.532465D+00 16 17 18 19 20 1 -0.499677D-01 -0.430939D-01 -0.761402D-01 -0.254945D-01 0.609171D-01 2 -0.397510D-01 -0.134149D-01 0.188977D-01 0.586976D-01 -0.100198D+00 3 -0.590353D-01 -0.257492D-01 -0.204239D+00 0.312058D-01 -0.239340D-01 21 22 23 24 25 1 0.464260D-01 -0.623532D+00 -0.247962D+00 0.158056D-01 0.304490D+00 2 -0.420447D-01 -0.223087D+00 -0.609881D+00 0.248232D+00 0.117522D+00 3 0.203411D-01 0.365656D-02 0.289255D+00 -0.587759D+00 0.697896D-01 26 27 1 0.829093D-01 0.811872D-01 2 0.207077D+00 -0.709212D-01 3 -0.477025D-01 0.246569D+00 Hessian after L703: 1 2 3 4 5 1 0.515627D+00 2 -0.848739D-02 0.609152D+00 3 0.323501D-02 -0.277129D-02 0.621497D+00 4 -0.981614D-01 0.961199D-01 0.357132D-01 0.107396D+00 5 0.967567D-01 -0.251066D+00 -0.734559D-01 -0.106708D+00 0.269029D+00 6 0.349713D-01 -0.743910D-01 -0.813463D-01 -0.392621D-01 0.810049D-01 7 -0.750218D-01 -0.572400D-01 0.469079D-01 0.439137D-02 0.108934D-01 8 -0.579480D-01 -0.201907D+00 0.124839D+00 -0.947405D-02 -0.196814D-01 9 0.476112D-01 0.124701D+00 -0.156448D+00 -0.425613D-02 -0.979412D-02 10 -0.793146D-01 -0.178560D-01 -0.824786D-01 0.477425D-02 0.225130D-02 11 -0.169344D-01 -0.653850D-01 -0.525059D-01 -0.108207D-01 -0.490285D-02 12 -0.849014D-01 -0.527241D-01 -0.294305D+00 -0.307041D-02 -0.108899D-03 13 -0.224054D+00 0.486642D-02 -0.136142D-01 -0.164109D-01 -0.359776D-02 14 -0.410867D-02 -0.895872D-01 -0.515645D-02 0.345698D-01 0.225400D-02 15 -0.717368D-02 -0.654001D-02 -0.897493D-01 0.122542D-01 0.229707D-02 16 -0.132580D-01 -0.918369D-02 -0.335526D-01 0.200012D-02 0.642493D-03 17 0.827098D-03 0.206741D-02 -0.299040D-02 -0.551040D-03 0.318190D-03 18 0.125435D-02 -0.148665D-02 0.265012D-02 -0.262961D-04 0.433621D-03 19 -0.158300D-01 0.301235D-01 0.125704D-01 -0.725259D-02 -0.112884D-02 20 -0.249782D-02 0.580005D-02 0.686747D-03 -0.159801D-02 0.121857D-02 21 -0.161435D-02 0.493017D-03 0.171466D-02 -0.131031D-03 0.810328D-03 22 -0.118847D-01 -0.352759D-01 0.321386D-01 0.384648D-02 0.826708D-04 23 -0.738884D-02 -0.115081D-01 0.129400D-01 -0.162252D-03 0.307921D-02 24 0.738974D-02 0.127805D-01 -0.432591D-02 -0.187572D-02 -0.633548D-03 25 0.189765D-02 -0.306685D-02 -0.919628D-03 -0.582913D-03 0.807869D-03 26 -0.218606D-03 0.243341D-02 -0.158604D-02 -0.137585D-02 -0.248578D-03 27 -0.772082D-03 -0.615372D-04 0.312926D-03 0.654349D-03 -0.553375D-03 6 7 8 9 10 6 0.803947D-01 7 -0.102120D-01 0.772204D-01 8 0.186654D-01 0.639269D-01 0.214995D+00 9 0.740777D-02 -0.535696D-01 -0.137715D+00 0.164602D+00 10 0.143847D-01 0.311999D-02 0.325082D-02 0.103207D-01 0.866611D-01 11 -0.277605D-01 0.986414D-02 0.652200D-02 0.241056D-01 0.188113D-01 12 -0.776633D-02 -0.655262D-02 -0.594742D-02 -0.162168D-01 0.926767D-01 13 -0.463767D-03 -0.212176D-02 0.164071D-02 -0.171169D-02 -0.137472D-01 14 0.148293D-02 -0.263413D-01 -0.218544D-02 -0.153207D-02 -0.723641D-02 15 0.311348D-03 0.224099D-01 0.669145D-03 -0.655034D-03 -0.372393D-01 16 0.211871D-03 0.120861D-02 -0.213017D-03 0.454957D-03 -0.755608D-02 17 0.880962D-03 0.432364D-03 0.154412D-04 -0.111516D-03 -0.987798D-03 18 0.136529D-03 -0.120380D-02 -0.327074D-03 -0.613059D-04 0.673886D-03 19 -0.240056D-03 0.132344D-02 -0.343183D-03 0.161573D-03 0.188024D-02 20 -0.530722D-04 0.906679D-03 0.190574D-03 -0.131067D-03 0.118464D-03 21 0.128927D-02 0.149420D-03 -0.124928D-03 -0.535137D-04 0.298781D-03 22 -0.272273D-03 -0.964044D-02 -0.162277D-02 0.953733D-03 0.441486D-02 23 0.459934D-04 -0.334842D-02 0.120592D-02 0.541105D-03 0.186027D-02 24 -0.502777D-03 0.218176D-02 -0.113552D-04 0.163568D-02 0.145713D-02 25 0.882449D-03 -0.479803D-03 0.782612D-03 0.352326D-04 -0.232626D-03 26 0.124399D-03 0.906233D-03 0.844135D-03 -0.645444D-04 -0.211903D-03 27 0.757502D-04 -0.110940D-03 -0.485779D-04 -0.210823D-03 -0.940513D-04 11 12 13 14 15 11 0.633186D-01 12 0.574180D-01 0.314629D+00 13 -0.115534D-02 0.156476D-02 0.534254D+00 14 -0.405536D-03 0.118053D-02 -0.572447D-01 0.609055D+00 15 -0.142703D-02 0.241428D-03 0.199264D-01 0.681852D-01 0.591254D+00 16 -0.507854D-03 0.355723D-03 -0.882022D-01 -0.178471D-01 -0.826275D-01 17 0.114903D-02 0.715215D-03 -0.167821D-01 -0.736667D-01 -0.590450D-01 18 0.873324D-04 0.139183D-02 -0.827350D-01 -0.558022D-01 -0.262763D+00 19 0.755662D-04 -0.339783D-03 -0.104990D+00 0.103610D+00 0.368738D-01 20 0.244212D-04 0.297155D-03 0.984719D-01 -0.244347D+00 -0.780856D-01 21 0.856739D-03 0.408820D-03 0.391898D-01 -0.882048D-01 -0.897921D-01 22 0.760638D-03 0.412657D-03 -0.874486D-01 -0.903620D-02 0.362432D-01 23 -0.104821D-03 -0.881517D-03 -0.413122D-01 -0.169376D+00 0.873848D-01 24 -0.317643D-03 0.183314D-02 0.463965D-01 0.447965D-01 -0.152381D+00 25 -0.933358D-04 -0.145618D-03 0.272086D-02 -0.163659D-01 -0.666975D-03 26 -0.215814D-03 0.510333D-04 0.151131D-01 -0.317414D-01 -0.134385D-01 27 -0.456581D-03 -0.215813D-03 -0.855282D-02 0.350503D-01 0.353369D-02 16 17 18 19 20 16 0.929872D-01 17 0.234829D-01 0.727171D-01 18 0.866898D-01 0.503976D-01 0.292846D+00 19 0.635699D-02 -0.109999D-01 -0.498990D-02 0.112220D+00 20 0.363788D-02 -0.426780D-02 -0.303550D-02 -0.104663D+00 0.274940D+00 21 0.136694D-01 -0.266282D-01 -0.865580D-02 -0.436403D-01 0.776751D-01 22 0.689635D-02 0.421559D-02 -0.426021D-03 0.608415D-02 0.738165D-02 23 -0.926289D-03 -0.812725D-03 0.108961D-01 -0.139041D-01 -0.309367D-01 24 0.155927D-01 0.360549D-01 -0.259132D-01 -0.193382D-02 -0.155095D-02 25 -0.432928D-03 0.362832D-03 0.762972D-03 0.207707D-03 -0.175829D-02 26 0.914582D-03 0.248007D-02 -0.116323D-02 -0.277105D-02 -0.262304D-02 27 -0.794319D-03 0.726485D-03 0.369062D-03 0.153815D-02 0.419718D-02 21 22 23 24 25 21 0.914366D-01 22 -0.859315D-02 0.169970D+00 23 0.292712D-01 -0.104724D+00 0.591503D+00 24 0.615432D-02 -0.140744D+00 0.131479D-01 0.255637D+00 25 0.671409D-03 -0.822377D-01 0.169906D+00 0.715362D-01 0.791397D-01 26 0.585146D-02 0.138218D+00 -0.383050D+00 -0.104266D+00 -0.150575D+00 27 -0.250224D-02 0.802878D-01 -0.153346D+00 -0.821371D-01 -0.721561D-01 26 27 26 0.412121D+00 27 0.114492D+00 0.807746D-01 FrcOut: IF = 943 IFX = 976 IFXYZ = 1003 IFFX = 1030 IFFFX = 1408 IFLen = 33 IFFLen= 378 IFFFLn= 0 IEDerv= 1408 LEDerv= 1349 IFroze= 2761 ICStrt= 9481 DipoleDeriv =-1.25186723D-01-6.48462916D-02 2.01332446D-02 -3.43847753D-02 5.91162953D-02 1.52247309D-02 -1.64093650D-02 2.73626272D-02 4.33728255D-02 -5.46593499D-03 3.88254480D-02 1.47789813D-02 8.96257667D-02-1.09788771D-01-5.96595333D-02 2.03779141D-02-5.70129234D-02 4.40853351D-02 1.84044380D-02-3.92768685D-02 2.76644481D-02 -5.34021118D-02-4.28770655D-02 9.23701108D-02 4.32368938D-02 9.48326362D-02-9.38086405D-03 1.39851620D-02-7.24035583D-03-3.84272515D-02 -2.53238282D-03 6.35124873D-02-3.05452199D-02 -7.38974948D-02-4.03783655D-02-8.54549155D-02 4.92766857D-01 1.59156365D-01-6.97661365D-02 1.47923459D-01 5.46453417D-01-2.09259348D-01 -4.05865702D-02-1.78967714D-01 5.32464693D-01 -4.99676595D-02-3.97510460D-02-5.90352589D-02 -4.30938543D-02-1.34149150D-02-2.57492315D-02 -7.61401911D-02 1.88976793D-02-2.04238780D-01 -2.54945346D-02 5.86976177D-02 3.12058200D-02 6.09170957D-02-1.00197803D-01-2.39339945D-02 4.64259888D-02-4.20446845D-02 2.03411319D-02 -6.23531522D-01-2.23087117D-01 3.65656078D-03 -2.47962452D-01-6.09880897D-01 2.89254972D-01 1.58056275D-02 2.48231991D-01-5.87758509D-01 3.04489917D-01 1.17522248D-01 6.97895920D-02 8.29092558D-02 2.07077252D-01-4.77024861D-02 8.11871969D-02-7.09212464D-02 2.46569083D-01 VibFq2-Diag1: N= 27 IV= 10 MDV= 134205416 NE2= 4970570 Full mass-weighted force constant matrix: Low frequencies --- -5.2178 -0.0012 -0.0011 0.0010 0.5479 3.7898 Low frequencies --- 284.0846 328.7273 429.0821 OrtVCM: Ph=1 IPass= 1 DotMx1= 0.00D+00 OrtVCM: IS= 1 I= 1 IndO= 1 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 5.89D-01 ElMax1N= 5.89D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 0.00D+00 OrtVCM: IS= 1 I= 2 IndO= 2 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 5.89D-01 ElMax1N= 5.89D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 0.00D+00 OrtVCM: IS= 1 I= 3 IndO= 3 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 5.89D-01 ElMax1N= 5.89D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 7.42D-17 OrtVCM: IS= 1 I= 4 IndO= 4 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 3.80D-01 ElMax1N= 3.80D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 1.04D-15 OrtVCM: IS= 1 I= 5 IndO= 5 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.79D-01 ElMax1N= 4.79D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 1.44D-16 OrtVCM: IS= 1 I= 6 IndO= 6 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.58D-01 ElMax1N= 4.58D-01 OrtVCM: Ph=1 IPass= 1 DotMx1= 5.11D-01 OrtVCM: Ph=1 IPass= 2 DotMx1= 2.09D-16 OrtVCM: IS= 1 I= 1 IndO= 7 Dot= 6.78D-01 DotN= 6.78D-01 ElMax1= 6.78D-01 ElMax1N= 6.78D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 1.28D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 2 DotMx2= 4.45D-17 OrtVCM: IS= 1 I= 2 IndO= 8 Dot= 4.03D-01 DotN= 4.03D-01 ElMax1= 4.03D-01 ElMax1N= 4.03D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 9.21D-02 OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 2 DotMx2= 3.36D-17 OrtVCM: IS= 1 I= 3 IndO= 9 Dot= 3.70D-01 DotN= 3.70D-01 ElMax1= 3.70D-01 ElMax1N= 3.70D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 1.30D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 2 DotMx2= 2.89D-17 OrtVCM: IS= 1 I= 4 IndO= 10 Dot= 9.25D-01 DotN= 9.25D-01 ElMax1= 9.25D-01 ElMax1N= 9.25D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 3.33D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 2 DotMx2= 9.52D-17 OrtVCM: IS= 1 I= 5 IndO= 11 Dot= 8.00D-01 DotN= 8.00D-01 ElMax1= 8.00D-01 ElMax1N= 8.00D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 3.66D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 2 DotMx2= 5.95D-17 OrtVCM: IS= 1 I= 6 IndO= 12 Dot= 7.10D-01 DotN= 7.10D-01 ElMax1= 7.10D-01 ElMax1N= 7.10D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 1 DotMx2= 1.61D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 2 DotMx2= 6.58D-17 OrtVCM: IS= 1 I= 7 IndO= 13 Dot= 8.59D-01 DotN= 8.59D-01 ElMax1= 8.59D-01 ElMax1N= 8.59D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 1 DotMx2= 3.12D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 2 DotMx2= 9.15D-17 OrtVCM: IS= 1 I= 8 IndO= 14 Dot= 7.53D-01 DotN= 7.53D-01 ElMax1= 7.53D-01 ElMax1N= 7.53D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 1 DotMx2= 3.50D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 2 DotMx2= 5.82D-17 OrtVCM: IS= 1 I= 9 IndO= 15 Dot= 7.12D-01 DotN= 7.12D-01 ElMax1= 7.12D-01 ElMax1N= 7.12D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 1 DotMx2= 1.27D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 2 DotMx2= 4.00D-17 OrtVCM: IS= 1 I= 10 IndO= 16 Dot= 8.54D-01 DotN= 8.54D-01 ElMax1= 8.54D-01 ElMax1N= 8.54D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 1 DotMx2= 3.26D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 2 DotMx2= 8.59D-17 OrtVCM: IS= 1 I= 11 IndO= 17 Dot= 5.68D-01 DotN= 5.68D-01 ElMax1= 5.68D-01 ElMax1N= 5.68D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 1 DotMx2= 3.55D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 2 DotMx2= 1.33D-16 OrtVCM: IS= 1 I= 12 IndO= 18 Dot= 5.21D-01 DotN= 5.21D-01 ElMax1= 5.21D-01 ElMax1N= 5.21D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 1 DotMx2= 3.75D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 2 DotMx2= 1.32D-16 OrtVCM: IS= 1 I= 13 IndO= 19 Dot= 2.68D-01 DotN= 2.68D-01 ElMax1= 2.89D-01 ElMax1N= 2.89D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 1 DotMx2= 2.49D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 2 DotMx2= 7.17D-17 OrtVCM: IS= 1 I= 14 IndO= 20 Dot= 3.93D-01 DotN= 3.93D-01 ElMax1= 3.93D-01 ElMax1N= 3.93D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 1 DotMx2= 3.01D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 2 DotMx2= 7.39D-17 OrtVCM: IS= 1 I= 15 IndO= 21 Dot= 2.81D-01 DotN= 2.81D-01 ElMax1= 2.81D-01 ElMax1N= 2.81D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 16 IPass= 1 DotMx2= 5.60D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 16 IPass= 2 DotMx2= 1.57D-16 OrtVCM: IS= 1 I= 16 IndO= 22 Dot= 1.02D-01 DotN= 1.02D-01 ElMax1= 2.00D-01 ElMax1N= 2.00D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 17 IPass= 1 DotMx2= 3.60D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 17 IPass= 2 DotMx2= 7.14D-17 OrtVCM: IS= 1 I= 17 IndO= 23 Dot= 5.64D-01 DotN= 5.64D-01 ElMax1= 5.64D-01 ElMax1N= 5.64D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 18 IPass= 1 DotMx2= 2.48D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 18 IPass= 2 DotMx2= 1.70D-17 OrtVCM: IS= 1 I= 18 IndO= 24 Dot= 8.33D-01 DotN= 8.33D-01 ElMax1= 8.33D-01 ElMax1N= 8.33D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 19 IPass= 1 DotMx2= 5.25D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 19 IPass= 2 DotMx2= 1.41D-16 OrtVCM: IS= 1 I= 19 IndO= 25 Dot= 5.22D-02 DotN= 5.22D-02 ElMax1= 1.54D-01 ElMax1N= 1.54D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 20 IPass= 1 DotMx2= 1.92D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 20 IPass= 2 DotMx2= 2.17D-17 OrtVCM: IS= 1 I= 20 IndO= 26 Dot= 8.54D-01 DotN= 8.54D-01 ElMax1= 8.54D-01 ElMax1N= 8.54D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 21 IPass= 1 DotMx2= 5.09D-01 OrtVCM: Ph=2 NNew= 0 IAdd= 21 IPass= 2 DotMx2= 1.01D-16 OrtVCM: IS= 1 I= 21 IndO= 0 Dot= 2.15D-31 DotN= 2.15D-31 ElMax1= 2.22D-16 ElMax1N= 2.22D-16 SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 0 NDo= 21 NNew= 20 OrtVCM: Ph=1 IPass= 1 DotMx1= 5.89D-01 OrtVCM: Ph=1 IPass= 2 DotMx1= 8.64D-17 OrtVCM: IS= 1 I= 1 IndO= 27 Dot= 8.08D-03 DotN= 8.08D-03 ElMax1= 7.63D-02 ElMax1N= 7.63D-02 SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 21 NDo= 1 NNew= 1 VibFq2-Diag2: N= 21 IV= 10 MDV= 134205416 NE2= 6390733 Dipole derivatives wrt mode 1: -2.44609D+00 1.88481D-01 -1.85725D+00 Vibrational polarizability contributions from mode 1 1.9951859 0.0118460 1.1502170 Vibrational hyperpolarizability contributions from mode 1 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 2: -9.27021D+00 -3.33898D+00 -5.38834D+00 Vibrational polarizability contributions from mode 2 21.4013313 2.7764468 7.2305478 Vibrational hyperpolarizability contributions from mode 2 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 3: 3.70345D+00 1.02137D-01 1.93527D+00 Vibrational polarizability contributions from mode 3 2.0047778 0.0015248 0.5474377 Vibrational hyperpolarizability contributions from mode 3 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 4: -1.56749D-01 2.94742D-01 -1.72275D+00 Vibrational polarizability contributions from mode 4 0.0009644 0.0034097 0.1164850 Vibrational hyperpolarizability contributions from mode 4 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 5: 9.34163D-01 2.15009D+00 -2.07501D+00 Vibrational polarizability contributions from mode 5 0.0276814 0.1466417 0.1365785 Vibrational hyperpolarizability contributions from mode 5 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 6: 1.86942D+00 5.57650D+00 -4.84076D+00 Vibrational polarizability contributions from mode 6 0.0780736 0.6947232 0.5234982 Vibrational hyperpolarizability contributions from mode 6 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 7: 4.36384D+00 5.16400D+00 -4.12566D+00 Vibrational polarizability contributions from mode 7 0.4097215 0.5737521 0.3662168 Vibrational hyperpolarizability contributions from mode 7 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 8: -8.81789D-01 6.45808D-01 -2.06694D+00 Vibrational polarizability contributions from mode 8 0.0152134 0.0081602 0.0835891 Vibrational hyperpolarizability contributions from mode 8 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 9: 1.55687D+00 1.59977D+00 -2.27685D+00 Vibrational polarizability contributions from mode 9 0.0370946 0.0391668 0.0793369 Vibrational hyperpolarizability contributions from mode 9 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 10: 8.30945D-01 6.46304D-01 -1.86458D+00 Vibrational polarizability contributions from mode 10 0.0092600 0.0056020 0.0466264 Vibrational hyperpolarizability contributions from mode 10 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 11: 1.58545D+00 3.23050D+00 -3.20390D+00 Vibrational polarizability contributions from mode 11 0.0322149 0.1337500 0.1315560 Vibrational hyperpolarizability contributions from mode 11 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 12: 4.28914D+00 2.57517D+00 -2.28796D+00 Vibrational polarizability contributions from mode 12 0.2275586 0.0820285 0.0647512 Vibrational hyperpolarizability contributions from mode 12 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 13: 2.12697D-01 2.31505D+00 1.23736D+00 Vibrational polarizability contributions from mode 13 0.0005033 0.0596257 0.0170336 Vibrational hyperpolarizability contributions from mode 13 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 14: 1.78435D-01 -1.10402D+00 8.79751D-01 Vibrational polarizability contributions from mode 14 0.0003520 0.0134757 0.0085570 Vibrational hyperpolarizability contributions from mode 14 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 15: -2.42376D-01 3.13762D-01 -3.69577D-01 Vibrational polarizability contributions from mode 15 0.0006297 0.0010553 0.0014642 Vibrational hyperpolarizability contributions from mode 15 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 16: -4.07408D+00 1.22235D+00 -6.59880D+00 Vibrational polarizability contributions from mode 16 0.0471960 0.0042486 0.1238162 Vibrational hyperpolarizability contributions from mode 16 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 17: 3.30822D+00 -3.85825D-01 -1.13283D+00 Vibrational polarizability contributions from mode 17 0.0305760 0.0004159 0.0035853 Vibrational hyperpolarizability contributions from mode 17 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 18: 1.34312D+00 -8.40736D-01 -1.92371D+00 Vibrational polarizability contributions from mode 18 0.0048188 0.0018881 0.0098852 Vibrational hyperpolarizability contributions from mode 18 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 19: 1.30312D+00 -6.55775D+00 -5.98205D-01 Vibrational polarizability contributions from mode 19 0.0044848 0.1135769 0.0009451 Vibrational hyperpolarizability contributions from mode 19 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 20: -1.16012D-01 -1.23251D+00 -4.84440D+00 Vibrational polarizability contributions from mode 20 0.0000351 0.0039595 0.0611706 Vibrational hyperpolarizability contributions from mode 20 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 21: -3.13221D-01 4.27589D+00 6.85930D-03 Vibrational polarizability contributions from mode 21 0.0001856 0.0345886 0.0000001 Vibrational hyperpolarizability contributions from mode 21 0.0000000 0.0000000 0.0000000 Diagonal vibrational polarizability: 26.3278587 4.7098862 10.7032978 NorSel: MapVib= 1 2 3 4 5 6 7 8 9 10 NorSel: MapVib= 11 12 13 14 15 16 17 18 19 20 NorSel: MapVib= 21 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 4 5 A A A A A Frequencies --- 284.0845 328.7272 429.0821 828.0435 921.0750 Reduced masses --- 1.0776 1.1163 2.7393 1.0810 2.2306 Force constants --- 0.0512 0.0711 0.2971 0.4367 1.1150 IR Intensities --- 9.4683 126.1197 17.4713 3.0793 9.8012 Coord Atom Element: 1 1 6 0.00190 0.01734 0.13966 -0.00122 0.17693 2 1 6 0.00743 0.03760 0.10877 0.02792 0.09716 3 1 6 0.00126 -0.00344 -0.09642 0.03283 -0.08064 1 2 1 -0.03347 0.10361 0.31864 -0.42524 -0.04818 2 2 1 -0.18795 0.11876 0.24996 -0.11345 -0.10759 3 2 1 0.48210 -0.09529 -0.23150 -0.17675 0.15213 1 3 1 0.01929 -0.04989 -0.31302 0.02089 0.83847 2 3 1 -0.35505 0.15427 0.18339 -0.11758 -0.02592 3 3 1 -0.42561 0.10188 -0.22602 -0.13152 0.08881 1 4 1 0.03037 -0.02587 0.40044 0.44430 -0.09480 2 4 1 0.51413 -0.04406 0.28501 -0.12540 -0.15365 3 4 1 -0.11868 0.02925 -0.22688 -0.09811 0.07681 1 5 6 -0.00060 0.02118 0.11868 -0.00371 -0.10062 2 5 6 0.03586 -0.04972 -0.09053 0.04373 0.08820 3 5 6 0.04597 -0.02394 0.11349 0.05030 -0.08292 1 6 1 -0.03258 0.03486 0.16159 0.40551 -0.23747 2 6 1 0.11268 -0.13065 -0.00849 -0.28454 -0.04376 3 6 1 0.04252 -0.01041 0.07921 -0.03867 0.00513 1 7 1 0.02354 -0.00732 0.16286 -0.39458 -0.22428 2 7 1 0.02100 -0.03396 -0.06487 -0.02271 -0.00489 3 7 1 0.12089 -0.10497 0.10378 -0.31011 -0.00502 1 8 8 0.01158 0.01925 -0.23957 -0.00040 -0.07278 2 8 8 -0.03610 0.01529 -0.05045 -0.01391 -0.11441 3 8 8 -0.02603 0.05293 -0.00044 -0.00740 0.10186 1 9 1 -0.20631 -0.81946 -0.00435 0.01419 0.01273 2 9 1 -0.04732 -0.16269 -0.06157 0.03138 -0.05535 3 9 1 -0.25035 -0.43442 0.30519 -0.11716 0.01306 6 7 8 9 10 A A A A A Frequencies --- 1097.5454 1118.3829 1172.7854 1326.0610 1416.5520 Reduced masses --- 1.3015 3.6056 1.7482 1.2909 1.2273 Force constants --- 0.9237 2.6571 1.4167 1.3374 1.4510 IR Intensities --- 58.0251 62.7310 5.4668 10.1671 4.5849 Coord Atom Element: 1 1 6 0.05622 -0.19433 0.04217 -0.01521 -0.02473 2 1 6 -0.08830 0.00928 -0.03127 0.08911 0.02492 3 1 6 0.01201 -0.04821 0.11832 0.07333 -0.03383 1 2 1 0.44059 -0.28585 0.02493 -0.33846 0.07773 2 2 1 0.12902 -0.05317 0.08122 -0.02574 0.02118 3 2 1 -0.04272 0.03329 -0.21237 -0.08282 0.07812 1 3 1 -0.28028 -0.10209 -0.34694 0.08627 0.17926 2 3 1 0.07963 0.01638 -0.06720 -0.12252 -0.04323 3 3 1 0.04107 0.01414 -0.13011 -0.12918 -0.01549 1 4 1 0.03463 -0.43834 0.49158 0.30040 -0.01479 2 4 1 0.15630 -0.03186 0.12404 -0.11717 -0.11465 3 4 1 -0.03038 0.03893 -0.08510 0.00085 -0.00552 1 5 6 -0.07584 0.28790 -0.06575 0.01036 -0.02825 2 5 6 0.07618 0.18033 0.05168 -0.09371 -0.10364 3 5 6 0.00504 -0.11133 -0.18435 -0.05236 0.00496 1 6 1 -0.04227 0.40662 0.01830 -0.44181 0.48199 2 6 1 -0.21908 0.08028 0.50407 -0.12466 0.41228 3 6 1 0.05345 -0.11421 -0.31483 0.13094 -0.30720 1 7 1 0.05566 0.40923 -0.02022 0.56105 0.00327 2 7 1 0.27239 0.27106 -0.05607 0.17849 -0.17051 3 7 1 -0.34579 -0.22855 0.17686 -0.05050 0.19638 1 8 8 -0.01640 -0.07419 0.01451 -0.01685 -0.02120 2 8 8 -0.03459 -0.15766 -0.04242 0.00583 0.03313 3 8 8 0.03864 0.14063 0.07103 0.00999 0.05361 1 9 1 0.28558 0.07383 -0.11725 0.15770 0.23979 2 9 1 0.27490 -0.03809 -0.15588 0.17380 0.30651 3 9 1 -0.49193 -0.07596 0.22446 -0.27760 -0.45349 11 12 13 14 15 A A A A A Frequencies --- 1449.0714 1474.9944 1555.2851 1560.1490 1584.4406 Reduced masses --- 1.2094 1.3373 1.0462 1.0476 1.0949 Force constants --- 1.4962 1.7142 1.4911 1.5024 1.6194 IR Intensities --- 23.2147 30.2630 6.9358 2.0247 0.2938 Coord Atom Element: 1 1 6 0.07797 -0.13007 0.01104 -0.01442 0.00416 2 1 6 -0.00568 -0.03407 -0.03301 0.03597 -0.01405 3 1 6 0.02041 0.01756 -0.03882 -0.03178 0.01100 1 2 1 -0.24802 0.38354 -0.31927 0.18971 -0.10555 2 2 1 -0.11514 0.23757 -0.29559 -0.09554 0.02548 3 2 1 -0.10663 -0.04057 0.27562 0.57033 -0.22913 1 3 1 -0.36966 0.41019 -0.06619 -0.28193 0.13598 2 3 1 0.01628 -0.11709 0.46892 0.08858 -0.02766 3 3 1 -0.15267 0.15933 0.52842 -0.06929 0.05328 1 4 1 -0.30217 0.41365 0.24059 0.25506 -0.10810 2 4 1 -0.00740 0.12290 0.34820 -0.55412 0.24087 3 4 1 0.14514 -0.20672 -0.19081 0.00864 -0.00778 1 5 6 0.08308 0.09416 0.00181 0.03275 0.04845 2 5 6 0.00839 0.02647 -0.01738 0.00122 -0.05504 3 5 6 -0.04973 -0.03738 -0.01934 0.00026 0.04642 1 6 1 -0.27983 -0.26152 -0.02010 -0.20178 -0.29933 2 6 1 -0.09801 -0.14647 0.00293 0.19781 0.57641 3 6 1 0.10694 0.14031 -0.01661 0.03653 0.02107 1 7 1 -0.41539 -0.30156 0.03073 -0.17141 -0.25747 2 7 1 -0.37089 -0.26308 -0.03355 -0.00777 0.04194 3 7 1 0.29310 0.19418 0.05411 -0.22532 -0.58729 1 8 8 -0.02819 -0.01688 -0.00358 -0.00065 -0.00041 2 8 8 0.02239 0.01129 0.00425 -0.00406 -0.00288 3 8 8 0.02089 0.00643 0.00628 0.00246 0.00535 1 9 1 0.14485 0.05117 0.03807 0.00235 0.01470 2 9 1 0.18750 0.07746 0.04155 -0.00742 0.01134 3 9 1 -0.26834 -0.11274 -0.05797 0.01534 -0.01873 16 17 18 19 20 A A A A A Frequencies --- 3076.4002 3103.6326 3174.0453 3192.0991 3213.1832 Reduced masses --- 1.0699 1.0370 1.0979 1.1011 1.1037 Force constants --- 5.9658 5.8854 6.5168 6.6107 6.7136 IR Intensities --- 61.6364 12.3765 6.2115 45.0600 25.0008 Coord Atom Element: 1 1 6 -0.00087 0.05017 -0.00049 0.00379 -0.00490 2 1 6 -0.00067 -0.00379 0.05099 -0.07664 -0.00829 3 1 6 0.00585 -0.00978 0.00845 0.01548 -0.09115 1 2 1 0.01801 -0.27279 0.16610 -0.24168 -0.11198 2 2 1 -0.03733 0.56884 -0.33404 0.47653 0.22466 3 2 1 -0.01171 0.20876 -0.12620 0.18472 0.06697 1 3 1 0.01041 -0.15740 -0.09619 0.18373 -0.11520 2 3 1 0.04428 -0.42522 -0.24279 0.45355 -0.30049 3 3 1 -0.03620 0.34953 0.21329 -0.38785 0.23381 1 4 1 -0.00717 -0.14609 -0.06698 0.00596 0.28220 2 4 1 -0.00551 -0.09756 -0.03035 -0.01286 0.17224 3 4 1 -0.02234 -0.44057 -0.19066 0.01420 0.78956 1 5 6 -0.03805 -0.00476 0.02253 0.01532 0.00262 2 5 6 0.00092 0.00142 -0.06010 -0.04010 -0.01241 3 5 6 -0.06449 -0.00179 -0.03741 -0.02275 -0.01253 1 6 1 0.32729 0.01542 0.07799 0.04623 0.03703 2 6 1 0.20339 0.00904 0.03543 0.02267 0.02072 3 6 1 0.87589 0.03495 0.18528 0.10983 0.08837 1 7 1 0.10231 0.01732 -0.33857 -0.22076 -0.06589 2 7 1 -0.22941 -0.03229 0.67763 0.43627 0.12809 3 7 1 -0.09868 -0.01215 0.25591 0.16638 0.04975 1 8 8 0.00078 0.00018 -0.00075 -0.00062 0.00000 2 8 8 0.00103 0.00003 0.00096 0.00114 0.00006 3 8 8 -0.00064 -0.00023 0.00100 0.00042 0.00054 1 9 1 0.00011 -0.00009 0.00719 0.00873 0.00102 2 9 1 0.00529 0.00507 -0.01262 -0.00429 0.00014 3 9 1 0.00136 0.00080 -0.00872 -0.00735 -0.00255 21 A Frequencies --- 3771.6118 Reduced masses --- 1.0662 Force constants --- 8.9361 IR Intensities --- 18.3814 Coord Atom Element: 1 1 6 -0.00036 2 1 6 0.00055 3 1 6 0.00001 1 2 1 -0.00053 2 2 1 -0.00372 3 2 1 -0.00107 1 3 1 0.00220 2 3 1 0.00196 3 3 1 -0.00131 1 4 1 -0.00028 2 4 1 -0.00047 3 4 1 0.00010 1 5 6 0.00204 2 5 6 -0.00149 3 5 6 -0.00237 1 6 1 0.00156 2 6 1 0.00363 3 6 1 -0.00235 1 7 1 -0.00795 2 7 1 0.01410 3 7 1 0.00897 1 8 8 0.02174 2 8 8 -0.05578 3 8 8 -0.01740 1 9 1 -0.35996 2 9 1 0.88100 3 9 1 0.29997 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 -- 284.0845 328.7272 429.0821 Red. masses -- 1.0776 1.1163 2.7393 Frc consts -- 0.0512 0.0711 0.2971 IR Inten -- 9.4683 126.1197 17.4713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.04 0.00 0.14 0.11 -0.10 2 1 -0.03 -0.19 0.48 0.10 0.12 -0.10 0.32 0.25 -0.23 3 1 0.02 -0.36 -0.43 -0.05 0.15 0.10 -0.31 0.18 -0.23 4 1 0.03 0.51 -0.12 -0.03 -0.04 0.03 0.40 0.29 -0.23 5 6 0.00 0.04 0.05 0.02 -0.05 -0.02 0.12 -0.09 0.11 6 1 -0.03 0.11 0.04 0.03 -0.13 -0.01 0.16 -0.01 0.08 7 1 0.02 0.02 0.12 -0.01 -0.03 -0.10 0.16 -0.06 0.10 8 8 0.01 -0.04 -0.03 0.02 0.02 0.05 -0.24 -0.05 0.00 9 1 -0.21 -0.05 -0.25 -0.82 -0.16 -0.43 0.00 -0.06 0.31 4 5 6 A A A Frequencies -- 828.0435 921.0750 1097.5454 Red. masses -- 1.0810 2.2306 1.3015 Frc consts -- 0.4367 1.1150 0.9237 IR Inten -- 3.0793 9.8012 58.0251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.18 0.10 -0.08 0.06 -0.09 0.01 2 1 -0.43 -0.11 -0.18 -0.05 -0.11 0.15 0.44 0.13 -0.04 3 1 0.02 -0.12 -0.13 0.84 -0.03 0.09 -0.28 0.08 0.04 4 1 0.44 -0.13 -0.10 -0.09 -0.15 0.08 0.03 0.16 -0.03 5 6 0.00 0.04 0.05 -0.10 0.09 -0.08 -0.08 0.08 0.01 6 1 0.41 -0.28 -0.04 -0.24 -0.04 0.01 -0.04 -0.22 0.05 7 1 -0.39 -0.02 -0.31 -0.22 0.00 -0.01 0.06 0.27 -0.35 8 8 0.00 -0.01 -0.01 -0.07 -0.11 0.10 -0.02 -0.03 0.04 9 1 0.01 0.03 -0.12 0.01 -0.06 0.01 0.29 0.27 -0.49 7 8 9 A A A Frequencies -- 1118.3829 1172.7854 1326.0610 Red. masses -- 3.6056 1.7482 1.2909 Frc consts -- 2.6571 1.4167 1.3374 IR Inten -- 62.7310 5.4668 10.1671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 -0.05 0.04 -0.03 0.12 -0.02 0.09 0.07 2 1 -0.29 -0.05 0.03 0.02 0.08 -0.21 -0.34 -0.03 -0.08 3 1 -0.10 0.02 0.01 -0.35 -0.07 -0.13 0.09 -0.12 -0.13 4 1 -0.44 -0.03 0.04 0.49 0.12 -0.09 0.30 -0.12 0.00 5 6 0.29 0.18 -0.11 -0.07 0.05 -0.18 0.01 -0.09 -0.05 6 1 0.41 0.08 -0.11 0.02 0.50 -0.31 -0.44 -0.12 0.13 7 1 0.41 0.27 -0.23 -0.02 -0.06 0.18 0.56 0.18 -0.05 8 8 -0.07 -0.16 0.14 0.01 -0.04 0.07 -0.02 0.01 0.01 9 1 0.07 -0.04 -0.08 -0.12 -0.16 0.22 0.16 0.17 -0.28 10 11 12 A A A Frequencies -- 1416.5520 1449.0714 1474.9944 Red. masses -- 1.2273 1.2094 1.3373 Frc consts -- 1.4510 1.4962 1.7142 IR Inten -- 4.5849 23.2147 30.2630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.08 -0.01 0.02 -0.13 -0.03 0.02 2 1 0.08 0.02 0.08 -0.25 -0.12 -0.11 0.38 0.24 -0.04 3 1 0.18 -0.04 -0.02 -0.37 0.02 -0.15 0.41 -0.12 0.16 4 1 -0.01 -0.11 -0.01 -0.30 -0.01 0.15 0.41 0.12 -0.21 5 6 -0.03 -0.10 0.00 0.08 0.01 -0.05 0.09 0.03 -0.04 6 1 0.48 0.41 -0.31 -0.28 -0.10 0.11 -0.26 -0.15 0.14 7 1 0.00 -0.17 0.20 -0.42 -0.37 0.29 -0.30 -0.26 0.19 8 8 -0.02 0.03 0.05 -0.03 0.02 0.02 -0.02 0.01 0.01 9 1 0.24 0.31 -0.45 0.14 0.19 -0.27 0.05 0.08 -0.11 13 14 15 A A A Frequencies -- 1555.2851 1560.1490 1584.4406 Red. masses -- 1.0462 1.0476 1.0949 Frc consts -- 1.4911 1.5024 1.6194 IR Inten -- 6.9358 2.0247 0.2938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 -0.01 0.04 -0.03 0.00 -0.01 0.01 2 1 -0.32 -0.30 0.28 0.19 -0.10 0.57 -0.11 0.03 -0.23 3 1 -0.07 0.47 0.53 -0.28 0.09 -0.07 0.14 -0.03 0.05 4 1 0.24 0.35 -0.19 0.26 -0.55 0.01 -0.11 0.24 -0.01 5 6 0.00 -0.02 -0.02 0.03 0.00 0.00 0.05 -0.06 0.05 6 1 -0.02 0.00 -0.02 -0.20 0.20 0.04 -0.30 0.58 0.02 7 1 0.03 -0.03 0.05 -0.17 -0.01 -0.23 -0.26 0.04 -0.59 8 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.04 0.04 -0.06 0.00 -0.01 0.02 0.01 0.01 -0.02 16 17 18 A A A Frequencies -- 3076.4002 3103.6326 3174.0453 Red. masses -- 1.0699 1.0370 1.0979 Frc consts -- 5.9658 5.8854 6.5168 IR Inten -- 61.6364 12.3765 6.2115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 0.00 -0.01 0.00 0.05 0.01 2 1 0.02 -0.04 -0.01 -0.27 0.57 0.21 0.17 -0.33 -0.13 3 1 0.01 0.04 -0.04 -0.16 -0.43 0.35 -0.10 -0.24 0.21 4 1 -0.01 -0.01 -0.02 -0.15 -0.10 -0.44 -0.07 -0.03 -0.19 5 6 -0.04 0.00 -0.06 0.00 0.00 0.00 0.02 -0.06 -0.04 6 1 0.33 0.20 0.88 0.02 0.01 0.03 0.08 0.04 0.19 7 1 0.10 -0.23 -0.10 0.02 -0.03 -0.01 -0.34 0.68 0.26 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 3192.0991 3213.1832 3771.6118 Red. masses -- 1.1011 1.1037 1.0662 Frc consts -- 6.6107 6.7136 8.9361 IR Inten -- 45.0600 25.0008 18.3814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.02 0.00 -0.01 -0.09 0.00 0.00 0.00 2 1 -0.24 0.48 0.18 -0.11 0.22 0.07 0.00 0.00 0.00 3 1 0.18 0.45 -0.39 -0.12 -0.30 0.23 0.00 0.00 0.00 4 1 0.01 -0.01 0.01 0.28 0.17 0.79 0.00 0.00 0.00 5 6 0.02 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.05 0.02 0.11 0.04 0.02 0.09 0.00 0.00 0.00 7 1 -0.22 0.44 0.17 -0.07 0.13 0.05 -0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.02 9 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.36 0.88 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 52.81641 195.97363 221.96744 X 0.79795 -0.60244 -0.01852 Y 0.47573 0.61065 0.63308 Z -0.37008 -0.51398 0.77386 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.63990 0.44197 0.39021 Rotational constants (GHZ): 34.17009 9.20910 8.13066 Zero-point vibrational energy 215789.9 (Joules/Mol) 51.57502 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 408.73 472.96 617.35 1191.37 1325.22 (Kelvin) 1579.12 1609.10 1687.37 1907.90 2038.10 2084.89 2122.19 2237.71 2244.70 2279.65 4426.25 4465.43 4566.74 4592.71 4623.05 5426.50 Zero-point correction= 0.082190 (Hartree/Particle) Thermal correction to Energy= 0.086358 Thermal correction to Enthalpy= 0.087302 Thermal correction to Gibbs Free Energy= 0.056905 Sum of electronic and zero-point Energies= -154.434932 Sum of electronic and thermal Energies= -154.430765 Sum of electronic and thermal Enthalpies= -154.429820 Sum of electronic and thermal Free Energies= -154.460218 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.190 13.123 63.976 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.357 Vibrational 52.413 7.161 4.214 Vibration 1 0.682 1.703 1.509 Vibration 2 0.712 1.618 1.266 Vibration 3 0.790 1.407 0.862 Q Log10(Q) Ln(Q) Total Bot 0.669300D-26 -26.174379 -60.268736 Total V=0 0.426902D+12 11.630328 26.779820 Vib (Bot) 0.317659D-37 -37.498038 -86.342424 Vib (Bot) 1 0.675310D+00 -0.170497 -0.392583 Vib (Bot) 2 0.568837D+00 -0.245012 -0.564161 Vib (Bot) 3 0.406364D+00 -0.391085 -0.900506 Vib (V=0) 0.202614D+01 0.306669 0.706132 Vib (V=0) 1 0.134026D+01 0.127190 0.292867 Vib (V=0) 2 0.125735D+01 0.099455 0.229005 Vib (V=0) 3 0.114431D+01 0.058543 0.134799 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089185 16.323451 Rotational 0.171583D+05 4.234474 9.750237 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014471 0.000009750 -0.000006272 2 1 0.000008258 -0.000010202 -0.000002222 3 1 0.000008548 -0.000001832 0.000000083 4 1 -0.000006739 -0.000006455 -0.000009145 5 6 -0.000013431 0.000026186 0.000019482 6 1 0.000007203 -0.000005981 0.000014415 7 1 -0.000018150 0.000005032 -0.000009421 8 8 0.000013948 -0.000040135 -0.000017791 9 1 -0.000014109 0.000023637 0.000010871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040135 RMS 0.000014594 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.515627D+00 2 -0.848739D-02 0.609152D+00 3 0.323501D-02 -0.277129D-02 0.621497D+00 4 -0.981614D-01 0.961199D-01 0.357132D-01 0.107396D+00 5 0.967567D-01 -0.251066D+00 -0.734559D-01 -0.106708D+00 0.269029D+00 6 0.349713D-01 -0.743910D-01 -0.813463D-01 -0.392621D-01 0.810049D-01 7 -0.750218D-01 -0.572400D-01 0.469079D-01 0.439137D-02 0.108934D-01 8 -0.579480D-01 -0.201907D+00 0.124839D+00 -0.947405D-02 -0.196814D-01 9 0.476112D-01 0.124701D+00 -0.156448D+00 -0.425613D-02 -0.979412D-02 10 -0.793146D-01 -0.178560D-01 -0.824786D-01 0.477425D-02 0.225130D-02 11 -0.169344D-01 -0.653850D-01 -0.525059D-01 -0.108207D-01 -0.490285D-02 12 -0.849014D-01 -0.527241D-01 -0.294305D+00 -0.307041D-02 -0.108899D-03 13 -0.224054D+00 0.486642D-02 -0.136142D-01 -0.164109D-01 -0.359776D-02 14 -0.410867D-02 -0.895872D-01 -0.515645D-02 0.345698D-01 0.225400D-02 15 -0.717368D-02 -0.654001D-02 -0.897493D-01 0.122542D-01 0.229707D-02 16 -0.132580D-01 -0.918369D-02 -0.335526D-01 0.200012D-02 0.642493D-03 17 0.827098D-03 0.206741D-02 -0.299040D-02 -0.551040D-03 0.318190D-03 18 0.125435D-02 -0.148665D-02 0.265012D-02 -0.262961D-04 0.433621D-03 19 -0.158300D-01 0.301235D-01 0.125704D-01 -0.725259D-02 -0.112884D-02 20 -0.249782D-02 0.580005D-02 0.686747D-03 -0.159801D-02 0.121857D-02 21 -0.161435D-02 0.493017D-03 0.171466D-02 -0.131031D-03 0.810328D-03 22 -0.118847D-01 -0.352759D-01 0.321386D-01 0.384648D-02 0.826708D-04 23 -0.738884D-02 -0.115081D-01 0.129400D-01 -0.162252D-03 0.307921D-02 24 0.738974D-02 0.127805D-01 -0.432591D-02 -0.187572D-02 -0.633548D-03 25 0.189765D-02 -0.306685D-02 -0.919628D-03 -0.582913D-03 0.807869D-03 26 -0.218606D-03 0.243341D-02 -0.158604D-02 -0.137585D-02 -0.248578D-03 27 -0.772082D-03 -0.615372D-04 0.312926D-03 0.654349D-03 -0.553375D-03 6 7 8 9 10 6 0.803947D-01 7 -0.102120D-01 0.772204D-01 8 0.186654D-01 0.639269D-01 0.214995D+00 9 0.740777D-02 -0.535696D-01 -0.137715D+00 0.164602D+00 10 0.143847D-01 0.311999D-02 0.325082D-02 0.103207D-01 0.866611D-01 11 -0.277605D-01 0.986414D-02 0.652200D-02 0.241056D-01 0.188113D-01 12 -0.776633D-02 -0.655262D-02 -0.594742D-02 -0.162168D-01 0.926767D-01 13 -0.463767D-03 -0.212176D-02 0.164071D-02 -0.171169D-02 -0.137472D-01 14 0.148293D-02 -0.263413D-01 -0.218544D-02 -0.153207D-02 -0.723641D-02 15 0.311348D-03 0.224099D-01 0.669145D-03 -0.655034D-03 -0.372393D-01 16 0.211871D-03 0.120861D-02 -0.213017D-03 0.454957D-03 -0.755608D-02 17 0.880962D-03 0.432364D-03 0.154412D-04 -0.111516D-03 -0.987798D-03 18 0.136529D-03 -0.120380D-02 -0.327074D-03 -0.613059D-04 0.673886D-03 19 -0.240056D-03 0.132344D-02 -0.343183D-03 0.161573D-03 0.188024D-02 20 -0.530722D-04 0.906679D-03 0.190574D-03 -0.131067D-03 0.118464D-03 21 0.128927D-02 0.149420D-03 -0.124928D-03 -0.535137D-04 0.298781D-03 22 -0.272273D-03 -0.964044D-02 -0.162277D-02 0.953733D-03 0.441486D-02 23 0.459934D-04 -0.334842D-02 0.120592D-02 0.541105D-03 0.186027D-02 24 -0.502777D-03 0.218176D-02 -0.113552D-04 0.163568D-02 0.145713D-02 25 0.882449D-03 -0.479803D-03 0.782612D-03 0.352326D-04 -0.232626D-03 26 0.124399D-03 0.906233D-03 0.844135D-03 -0.645444D-04 -0.211903D-03 27 0.757502D-04 -0.110940D-03 -0.485779D-04 -0.210823D-03 -0.940513D-04 11 12 13 14 15 11 0.633186D-01 12 0.574180D-01 0.314629D+00 13 -0.115534D-02 0.156476D-02 0.534254D+00 14 -0.405536D-03 0.118053D-02 -0.572447D-01 0.609055D+00 15 -0.142703D-02 0.241428D-03 0.199264D-01 0.681852D-01 0.591254D+00 16 -0.507854D-03 0.355723D-03 -0.882022D-01 -0.178471D-01 -0.826275D-01 17 0.114903D-02 0.715215D-03 -0.167821D-01 -0.736667D-01 -0.590450D-01 18 0.873324D-04 0.139183D-02 -0.827350D-01 -0.558022D-01 -0.262763D+00 19 0.755662D-04 -0.339783D-03 -0.104990D+00 0.103610D+00 0.368738D-01 20 0.244212D-04 0.297155D-03 0.984719D-01 -0.244347D+00 -0.780856D-01 21 0.856739D-03 0.408820D-03 0.391898D-01 -0.882048D-01 -0.897921D-01 22 0.760638D-03 0.412657D-03 -0.874486D-01 -0.903620D-02 0.362432D-01 23 -0.104821D-03 -0.881517D-03 -0.413122D-01 -0.169376D+00 0.873848D-01 24 -0.317643D-03 0.183314D-02 0.463965D-01 0.447965D-01 -0.152381D+00 25 -0.933358D-04 -0.145618D-03 0.272086D-02 -0.163659D-01 -0.666975D-03 26 -0.215814D-03 0.510333D-04 0.151131D-01 -0.317414D-01 -0.134385D-01 27 -0.456581D-03 -0.215813D-03 -0.855282D-02 0.350503D-01 0.353369D-02 16 17 18 19 20 16 0.929872D-01 17 0.234829D-01 0.727171D-01 18 0.866898D-01 0.503976D-01 0.292846D+00 19 0.635699D-02 -0.109999D-01 -0.498990D-02 0.112220D+00 20 0.363788D-02 -0.426780D-02 -0.303550D-02 -0.104663D+00 0.274940D+00 21 0.136694D-01 -0.266282D-01 -0.865580D-02 -0.436403D-01 0.776751D-01 22 0.689635D-02 0.421559D-02 -0.426021D-03 0.608415D-02 0.738165D-02 23 -0.926289D-03 -0.812725D-03 0.108961D-01 -0.139041D-01 -0.309367D-01 24 0.155927D-01 0.360549D-01 -0.259132D-01 -0.193382D-02 -0.155095D-02 25 -0.432928D-03 0.362832D-03 0.762972D-03 0.207707D-03 -0.175829D-02 26 0.914582D-03 0.248007D-02 -0.116323D-02 -0.277105D-02 -0.262304D-02 27 -0.794319D-03 0.726485D-03 0.369062D-03 0.153815D-02 0.419718D-02 21 22 23 24 25 21 0.914366D-01 22 -0.859315D-02 0.169970D+00 23 0.292712D-01 -0.104724D+00 0.591503D+00 24 0.615432D-02 -0.140744D+00 0.131479D-01 0.255637D+00 25 0.671409D-03 -0.822377D-01 0.169906D+00 0.715362D-01 0.791397D-01 26 0.585146D-02 0.138218D+00 -0.383050D+00 -0.104266D+00 -0.150575D+00 27 -0.250224D-02 0.802878D-01 -0.153346D+00 -0.821371D-01 -0.721561D-01 26 27 26 0.412121D+00 27 0.114492D+00 0.807746D-01 Cartesian forces in FCRed: I= 1 X= 1.447083897841D-05 Y= 9.750194799399D-06 Z= -6.271706997962D-06 I= 2 X= 8.258272231507D-06 Y= -1.020237833907D-05 Z= -2.221815792810D-06 I= 3 X= 8.547978439179D-06 Y= -1.831784288804D-06 Z= 8.340810018874D-08 I= 4 X= -6.738796823242D-06 Y= -6.454718720515D-06 Z= -9.144985459748D-06 I= 5 X= -1.343142404490D-05 Y= 2.618556202641D-05 Z= 1.948182599988D-05 I= 6 X= 7.203257545641D-06 Y= -5.981063432019D-06 Z= 1.441480794370D-05 I= 7 X= -1.814992698328D-05 Y= 5.032130704269D-06 Z= -9.421165535007D-06 I= 8 X= 1.394835786697D-05 Y= -4.013531936696D-05 Z= -1.779116402337D-05 I= 9 X= -1.410855721792D-05 Y= 2.363737662263D-05 Z= 1.087079575696D-05 Cartesian force constants in FCRed: 1 2 3 4 5 1 0.515627D+00 2 -0.848739D-02 0.609152D+00 3 0.323501D-02 -0.277129D-02 0.621497D+00 4 -0.981614D-01 0.961199D-01 0.357132D-01 0.107396D+00 5 0.967567D-01 -0.251066D+00 -0.734559D-01 -0.106708D+00 0.269029D+00 6 0.349713D-01 -0.743910D-01 -0.813463D-01 -0.392621D-01 0.810049D-01 7 -0.750218D-01 -0.572400D-01 0.469079D-01 0.439137D-02 0.108934D-01 8 -0.579480D-01 -0.201907D+00 0.124839D+00 -0.947405D-02 -0.196814D-01 9 0.476112D-01 0.124701D+00 -0.156448D+00 -0.425613D-02 -0.979412D-02 10 -0.793146D-01 -0.178560D-01 -0.824786D-01 0.477425D-02 0.225130D-02 11 -0.169344D-01 -0.653850D-01 -0.525059D-01 -0.108207D-01 -0.490285D-02 12 -0.849014D-01 -0.527241D-01 -0.294305D+00 -0.307041D-02 -0.108899D-03 13 -0.224054D+00 0.486642D-02 -0.136142D-01 -0.164109D-01 -0.359776D-02 14 -0.410867D-02 -0.895872D-01 -0.515645D-02 0.345698D-01 0.225400D-02 15 -0.717368D-02 -0.654001D-02 -0.897493D-01 0.122542D-01 0.229707D-02 16 -0.132580D-01 -0.918369D-02 -0.335526D-01 0.200012D-02 0.642493D-03 17 0.827098D-03 0.206741D-02 -0.299040D-02 -0.551040D-03 0.318190D-03 18 0.125435D-02 -0.148665D-02 0.265012D-02 -0.262961D-04 0.433621D-03 19 -0.158300D-01 0.301235D-01 0.125704D-01 -0.725259D-02 -0.112884D-02 20 -0.249782D-02 0.580005D-02 0.686747D-03 -0.159801D-02 0.121857D-02 21 -0.161435D-02 0.493017D-03 0.171466D-02 -0.131031D-03 0.810328D-03 22 -0.118847D-01 -0.352759D-01 0.321386D-01 0.384648D-02 0.826708D-04 23 -0.738884D-02 -0.115081D-01 0.129400D-01 -0.162252D-03 0.307921D-02 24 0.738974D-02 0.127805D-01 -0.432591D-02 -0.187572D-02 -0.633548D-03 25 0.189765D-02 -0.306685D-02 -0.919628D-03 -0.582913D-03 0.807869D-03 26 -0.218606D-03 0.243341D-02 -0.158604D-02 -0.137585D-02 -0.248578D-03 27 -0.772082D-03 -0.615372D-04 0.312926D-03 0.654349D-03 -0.553375D-03 6 7 8 9 10 6 0.803947D-01 7 -0.102120D-01 0.772204D-01 8 0.186654D-01 0.639269D-01 0.214995D+00 9 0.740777D-02 -0.535696D-01 -0.137715D+00 0.164602D+00 10 0.143847D-01 0.311999D-02 0.325082D-02 0.103207D-01 0.866611D-01 11 -0.277605D-01 0.986414D-02 0.652200D-02 0.241056D-01 0.188113D-01 12 -0.776633D-02 -0.655262D-02 -0.594742D-02 -0.162168D-01 0.926767D-01 13 -0.463767D-03 -0.212176D-02 0.164071D-02 -0.171169D-02 -0.137472D-01 14 0.148293D-02 -0.263413D-01 -0.218544D-02 -0.153207D-02 -0.723641D-02 15 0.311348D-03 0.224099D-01 0.669145D-03 -0.655034D-03 -0.372393D-01 16 0.211871D-03 0.120861D-02 -0.213017D-03 0.454957D-03 -0.755608D-02 17 0.880962D-03 0.432364D-03 0.154412D-04 -0.111516D-03 -0.987798D-03 18 0.136529D-03 -0.120380D-02 -0.327074D-03 -0.613059D-04 0.673886D-03 19 -0.240056D-03 0.132344D-02 -0.343183D-03 0.161573D-03 0.188024D-02 20 -0.530722D-04 0.906679D-03 0.190574D-03 -0.131067D-03 0.118464D-03 21 0.128927D-02 0.149420D-03 -0.124928D-03 -0.535137D-04 0.298781D-03 22 -0.272273D-03 -0.964044D-02 -0.162277D-02 0.953733D-03 0.441486D-02 23 0.459934D-04 -0.334842D-02 0.120592D-02 0.541105D-03 0.186027D-02 24 -0.502777D-03 0.218176D-02 -0.113552D-04 0.163568D-02 0.145713D-02 25 0.882449D-03 -0.479803D-03 0.782612D-03 0.352326D-04 -0.232626D-03 26 0.124399D-03 0.906233D-03 0.844135D-03 -0.645444D-04 -0.211903D-03 27 0.757502D-04 -0.110940D-03 -0.485779D-04 -0.210823D-03 -0.940513D-04 11 12 13 14 15 11 0.633186D-01 12 0.574180D-01 0.314629D+00 13 -0.115534D-02 0.156476D-02 0.534254D+00 14 -0.405536D-03 0.118053D-02 -0.572447D-01 0.609055D+00 15 -0.142703D-02 0.241428D-03 0.199264D-01 0.681852D-01 0.591254D+00 16 -0.507854D-03 0.355723D-03 -0.882022D-01 -0.178471D-01 -0.826275D-01 17 0.114903D-02 0.715215D-03 -0.167821D-01 -0.736667D-01 -0.590450D-01 18 0.873324D-04 0.139183D-02 -0.827350D-01 -0.558022D-01 -0.262763D+00 19 0.755662D-04 -0.339783D-03 -0.104990D+00 0.103610D+00 0.368738D-01 20 0.244212D-04 0.297155D-03 0.984719D-01 -0.244347D+00 -0.780856D-01 21 0.856739D-03 0.408820D-03 0.391898D-01 -0.882048D-01 -0.897921D-01 22 0.760638D-03 0.412657D-03 -0.874486D-01 -0.903620D-02 0.362432D-01 23 -0.104821D-03 -0.881517D-03 -0.413122D-01 -0.169376D+00 0.873848D-01 24 -0.317643D-03 0.183314D-02 0.463965D-01 0.447965D-01 -0.152381D+00 25 -0.933358D-04 -0.145618D-03 0.272086D-02 -0.163659D-01 -0.666975D-03 26 -0.215814D-03 0.510333D-04 0.151131D-01 -0.317414D-01 -0.134385D-01 27 -0.456581D-03 -0.215813D-03 -0.855282D-02 0.350503D-01 0.353369D-02 16 17 18 19 20 16 0.929872D-01 17 0.234829D-01 0.727171D-01 18 0.866898D-01 0.503976D-01 0.292846D+00 19 0.635699D-02 -0.109999D-01 -0.498990D-02 0.112220D+00 20 0.363788D-02 -0.426780D-02 -0.303550D-02 -0.104663D+00 0.274940D+00 21 0.136694D-01 -0.266282D-01 -0.865580D-02 -0.436403D-01 0.776751D-01 22 0.689635D-02 0.421559D-02 -0.426021D-03 0.608415D-02 0.738165D-02 23 -0.926289D-03 -0.812725D-03 0.108961D-01 -0.139041D-01 -0.309367D-01 24 0.155927D-01 0.360549D-01 -0.259132D-01 -0.193382D-02 -0.155095D-02 25 -0.432928D-03 0.362832D-03 0.762972D-03 0.207707D-03 -0.175829D-02 26 0.914582D-03 0.248007D-02 -0.116323D-02 -0.277105D-02 -0.262304D-02 27 -0.794319D-03 0.726485D-03 0.369062D-03 0.153815D-02 0.419718D-02 21 22 23 24 25 21 0.914366D-01 22 -0.859315D-02 0.169970D+00 23 0.292712D-01 -0.104724D+00 0.591503D+00 24 0.615432D-02 -0.140744D+00 0.131479D-01 0.255637D+00 25 0.671409D-03 -0.822377D-01 0.169906D+00 0.715362D-01 0.791397D-01 26 0.585146D-02 0.138218D+00 -0.383050D+00 -0.104266D+00 -0.150575D+00 27 -0.250224D-02 0.802878D-01 -0.153346D+00 -0.821371D-01 -0.721561D-01 26 27 26 0.412121D+00 27 0.114492D+00 0.807746D-01 Internal forces: 1 1 -0.128801D-04 2 -0.108910D-05 3 0.119538D-04 4 -0.238200D-04 5 0.146185D-04 6 -0.906731D-05 7 -0.707373D-05 8 0.292930D-04 9 0.625502D-05 10 0.108884D-05 11 -0.231416D-05 12 0.109848D-05 13 -0.138042D-04 14 0.799847D-05 15 0.606318D-05 16 -0.193985D-04 17 0.320785D-05 18 0.539217D-05 19 0.512306D-05 20 -0.102544D-05 21 -0.681630D-05 22 0.272534D-05 23 0.000000D+00 24 -0.108659D-04 25 0.546369D-05 26 0.373461D-05 27 -0.812759D-05 28 0.775601D-05 29 0.602693D-05 30 -0.583527D-05 31 0.109998D-04 32 -0.316373D-05 33 -0.113921D-04 Internal force constants: 1 2 3 4 5 1 0.351897D+00 2 0.122311D-02 0.354852D+00 3 0.128806D-02 0.961686D-03 0.359842D+00 4 0.460286D-02 0.325093D-02 0.354126D-02 0.307599D+00 5 0.450571D-03 0.499149D-03 -0.724431D-03 0.567839D-02 0.336743D+00 6 -0.921832D-03 0.392530D-03 0.331746D-03 0.496013D-02 0.266172D-02 7 0.242405D-02 0.752261D-03 0.795955D-03 0.186086D-01 0.149803D-01 8 -0.308156D-03 -0.674500D-03 0.730873D-04 0.859337D-03 -0.423062D-03 9 0.530327D-02 0.474091D-02 0.321860D-03 -0.143623D-01 0.259923D-03 10 0.558713D-02 0.426785D-03 0.516965D-02 -0.155587D-01 -0.871330D-03 11 0.131776D-02 -0.616325D-02 -0.558253D-02 0.160329D-01 -0.201556D-02 12 0.232436D-03 0.459879D-02 0.466632D-02 -0.137226D-01 -0.168996D-02 13 -0.601490D-02 0.287424D-02 -0.538716D-02 0.985300D-02 0.291044D-03 14 -0.594313D-02 -0.615167D-02 0.121692D-02 0.160653D-01 0.391183D-02 15 -0.481897D-03 -0.221682D-02 0.456678D-02 0.118413D-01 0.488934D-02 16 0.344425D-02 -0.168018D-02 -0.448436D-03 0.121986D-01 -0.596319D-02 17 -0.195554D-02 0.752279D-02 -0.497197D-02 0.919933D-02 -0.287508D-02 18 -0.914020D-03 0.700125D-03 -0.113357D-02 -0.105176D-01 0.431567D-02 19 0.303468D-03 -0.234258D-02 0.491228D-03 -0.126285D-01 -0.124347D-02 20 -0.278069D-03 -0.225854D-02 0.142664D-02 -0.119919D-01 0.841923D-03 21 0.235949D-02 -0.102872D-02 -0.211344D-03 -0.430286D-03 -0.327850D-04 22 -0.792168D-03 0.447131D-02 -0.375572D-02 -0.174153D-02 -0.197073D-02 23 -0.553405D-04 0.287686D-02 -0.255761D-02 0.402431D-03 0.270881D-02 24 0.605632D-03 0.368623D-02 -0.418725D-02 -0.889146D-03 -0.191561D-02 25 -0.437649D-02 0.695162D-03 0.306899D-02 -0.756712D-03 -0.115691D-02 26 -0.363966D-02 -0.899285D-03 0.426709D-02 0.138725D-02 0.352263D-02 27 -0.297869D-02 -0.899108D-04 0.263746D-02 0.956741D-04 -0.110179D-02 28 0.316721D-02 -0.286264D-02 -0.856333D-04 -0.586138D-03 -0.181610D-02 29 0.390404D-02 -0.445709D-02 0.111248D-02 0.155783D-02 0.286344D-02 30 0.456501D-02 -0.364771D-02 -0.517162D-03 0.266249D-03 -0.176098D-02 31 -0.121135D-02 -0.222989D-03 0.190236D-02 0.137720D-03 0.420929D-02 32 0.634792D-03 -0.111197D-02 -0.773353D-03 -0.126407D-01 0.869719D-03 33 0.171510D-02 0.442623D-03 -0.468023D-03 0.124118D-01 -0.406194D-02 6 7 8 9 10 6 0.356031D+00 7 0.976160D-02 0.359901D+00 8 -0.184145D-02 -0.357573D-02 0.510977D+00 9 -0.136110D-02 -0.244175D-02 -0.165419D-03 0.545333D-01 10 -0.728127D-03 0.202439D-02 -0.548280D-03 0.101700D-01 0.541768D-01 11 0.367663D-02 -0.436095D-02 0.173633D-02 -0.436996D-01 -0.421884D-01 12 0.334238D-03 -0.185876D-02 0.329660D-03 0.944121D-02 0.978167D-02 13 -0.231216D-03 0.106321D-01 -0.153174D-02 -0.410361D-01 0.128292D-01 14 -0.173322D-02 -0.410835D-02 0.175604D-03 0.131553D-01 -0.417933D-01 15 -0.467800D-02 -0.209228D-01 0.234690D-02 0.437564D-02 -0.458719D-02 16 0.203360D-02 -0.197548D-01 -0.807040D-03 -0.213580D-02 -0.428513D-02 17 -0.272335D-02 0.153655D-01 -0.435054D-02 -0.618110D-02 0.876407D-02 18 0.409469D-02 -0.964258D-03 -0.682873D-03 -0.356039D-03 0.228130D-02 19 0.547786D-03 0.127381D-01 -0.148258D-02 0.123671D-02 -0.136309D-02 20 0.142123D-02 0.143425D-01 0.518974D-02 0.313298D-02 -0.907960D-03 21 0.349899D-02 0.521364D-01 0.185270D-01 -0.109751D-02 -0.112056D-02 22 -0.262549D-02 0.144793D-01 -0.127475D-02 0.605973D-02 -0.526533D-02 23 0.781230D-03 -0.124257D-01 -0.114771D-02 0.703582D-02 -0.804234D-02 24 0.216801D-02 0.231955D-02 0.208292D-02 0.568407D-02 -0.645706D-02 25 -0.319196D-02 0.134429D-01 -0.120745D-02 -0.664791D-02 0.139587D-02 26 0.214759D-03 -0.134622D-01 -0.108041D-02 -0.567182D-02 -0.138114D-02 27 0.160154D-02 0.128309D-02 0.215021D-02 -0.702358D-02 0.204135D-03 28 -0.231419D-02 0.115886D-01 -0.742482D-03 -0.544510D-03 0.845931D-02 29 0.109253D-02 -0.153165D-01 -0.615442D-03 0.431579D-03 0.568230D-02 30 0.247931D-02 -0.571175D-03 0.261519D-02 -0.920179D-03 0.726757D-02 31 -0.329908D-02 -0.662001D-03 0.925792D-04 0.170494D-02 0.209450D-03 32 0.442196D-02 0.578056D-02 0.135025D-02 -0.389299D-03 0.768439D-03 33 -0.143302D-02 -0.714855D-02 -0.296965D-05 -0.229859D-02 -0.750803D-03 11 12 13 14 15 11 0.109831D+00 12 0.130256D-01 0.532025D-01 13 -0.189032D-01 -0.404894D-01 0.103834D+00 14 -0.202803D-01 -0.418974D-01 -0.190032D-01 0.106540D+00 15 -0.457790D-02 -0.282331D-02 -0.101776D-01 0.176003D-01 0.764495D-01 16 0.162830D-01 0.388854D-02 -0.936966D-02 -0.437261D-02 -0.915254D-02 17 -0.117441D-01 -0.359083D-02 0.278602D-01 -0.151861D-01 -0.403410D-01 18 -0.303524D-02 -0.873256D-04 0.469053D-02 -0.343085D-02 -0.237374D-01 19 0.585851D-02 0.251877D-02 -0.706924D-02 -0.104814D-02 -0.289152D-01 20 -0.194617D-02 0.503833D-03 -0.672046D-02 0.602297D-02 0.224097D-01 21 0.242124D-02 0.452849D-03 -0.971463D-03 0.260035D-03 0.382586D-02 22 -0.179319D-02 -0.358012D-03 0.761085D-02 -0.631792D-02 -0.100297D-01 23 0.183146D-02 0.204553D-03 0.107620D-02 -0.220711D-02 0.308058D-02 24 0.259804D-02 0.110452D-02 0.408484D-02 -0.705275D-02 -0.181466D-03 25 -0.700994D-02 0.577671D-02 0.344669D-02 0.303468D-02 -0.581636D-02 26 -0.338529D-02 0.633928D-02 -0.308796D-02 0.714549D-02 0.729389D-02 27 -0.261871D-02 0.723925D-02 -0.793153D-04 0.229985D-02 0.403184D-02 28 0.235441D-02 -0.688450D-02 -0.647600D-03 -0.261401D-02 -0.731561D-02 29 0.597906D-02 -0.632194D-02 -0.718225D-02 0.149680D-02 0.579464D-02 30 0.674564D-02 -0.542197D-02 -0.417361D-02 -0.334884D-02 0.253260D-02 31 -0.749170D-02 -0.268437D-02 0.104828D-02 0.712145D-02 0.223712D-01 32 0.275902D-02 0.176508D-02 -0.878621D-03 -0.391085D-02 -0.261176D-01 33 0.457618D-02 0.376328D-03 0.734771D-03 -0.270869D-02 0.327727D-02 16 17 18 19 20 16 0.747265D-01 17 -0.334628D-01 0.164454D+00 18 -0.233730D-01 0.258046D-01 0.312210D-01 19 0.215755D-01 -0.633084D-01 -0.403420D-02 0.700946D-01 20 -0.293722D-01 -0.594997D-01 -0.462717D-02 0.958676D-02 0.646247D-01 21 -0.523514D-02 -0.895372D-02 -0.176546D-02 -0.128607D-02 0.139697D-01 22 -0.527705D-02 0.104779D-01 -0.373587D-02 0.106766D-01 -0.233241D-02 23 0.713784D-02 -0.415273D-02 0.522615D-02 0.101523D-02 -0.124558D-01 24 -0.206199D-02 0.300671D-02 0.468594D-03 -0.127412D-01 0.118849D-01 25 -0.719381D-02 0.769816D-02 -0.436535D-02 0.989677D-02 -0.568063D-03 26 0.522108D-02 -0.693244D-02 0.459666D-02 0.235406D-03 -0.106915D-01 27 -0.397875D-02 0.227010D-03 -0.160888D-03 -0.135210D-01 0.136492D-01 28 -0.309207D-02 0.415994D-02 -0.503083D-02 0.120226D-01 -0.821503D-03 29 0.932283D-02 -0.104707D-01 0.393119D-02 0.236122D-02 -0.109449D-01 30 0.122992D-03 -0.331121D-02 -0.826366D-03 -0.113952D-01 0.133958D-01 31 -0.250532D-01 0.407310D-02 0.952987D-03 -0.102324D-01 0.621930D-02 32 -0.461672D-02 -0.168758D-01 0.160051D-01 0.215603D-01 0.136036D-01 33 0.286612D-01 0.162085D-01 -0.161370D-01 -0.127538D-01 -0.213017D-01 21 22 23 24 25 21 0.193491D+00 22 -0.881821D-03 0.175546D-01 23 -0.395977D-02 0.324401D-02 0.161848D-01 24 0.447878D-02 0.348100D-02 0.264517D-02 0.180472D-01 25 -0.463608D-03 0.612004D-02 -0.751806D-02 -0.806565D-02 0.168438D-01 26 -0.354156D-02 -0.819059D-02 0.542271D-02 -0.890148D-02 0.320569D-02 27 0.489700D-02 -0.795360D-02 -0.811690D-02 0.650058D-02 0.265810D-02 28 -0.572448D-03 0.580801D-02 -0.701290D-02 -0.743547D-02 0.536237D-02 29 -0.365040D-02 -0.850262D-02 0.592787D-02 -0.827130D-02 -0.827573D-02 30 0.478816D-02 -0.826563D-02 -0.761174D-02 0.713076D-02 -0.882332D-02 31 -0.583553D-03 0.148471D-02 0.988363D-03 -0.494784D-02 0.360288D-02 32 0.198951D-02 -0.116783D-02 -0.741836D-03 0.266712D-02 -0.192411D-02 33 -0.304071D-02 -0.634763D-03 -0.479544D-03 0.168279D-02 -0.125199D-02 26 27 28 29 30 26 0.168190D-01 27 0.249480D-02 0.171123D-01 28 -0.745853D-02 -0.788110D-02 0.161367D-01 29 0.615477D-02 -0.804441D-02 0.331583D-02 0.177463D-01 30 -0.816943D-02 0.657307D-02 0.289326D-02 0.354715D-02 0.182896D-01 31 0.310653D-02 -0.282967D-02 0.157502D-02 0.107867D-02 -0.485753D-02 32 -0.149812D-02 0.191084D-02 -0.978340D-03 -0.552344D-03 0.285661D-02 33 -0.109677D-02 0.106556D-02 -0.408659D-03 -0.253440D-03 0.190889D-02 31 32 33 31 0.176598D-01 32 -0.691993D-02 0.234841D-01 33 -0.654917D-02 -0.132002D-01 0.236537D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.351897D+00 2 0.122311D-02 0.354852D+00 3 0.128806D-02 0.961686D-03 0.359842D+00 4 0.460286D-02 0.325093D-02 0.354126D-02 0.307599D+00 5 0.450571D-03 0.499149D-03 -0.724431D-03 0.567839D-02 0.336743D+00 6 -0.921832D-03 0.392530D-03 0.331746D-03 0.496013D-02 0.266172D-02 7 0.242405D-02 0.752261D-03 0.795955D-03 0.186086D-01 0.149803D-01 8 -0.308156D-03 -0.674500D-03 0.730873D-04 0.859337D-03 -0.423062D-03 9 0.530327D-02 0.474091D-02 0.321860D-03 -0.143623D-01 0.259923D-03 10 0.558713D-02 0.426785D-03 0.516965D-02 -0.155587D-01 -0.871330D-03 11 0.131776D-02 -0.616325D-02 -0.558253D-02 0.160329D-01 -0.201556D-02 12 0.232436D-03 0.459879D-02 0.466632D-02 -0.137226D-01 -0.168996D-02 13 -0.601490D-02 0.287424D-02 -0.538716D-02 0.985300D-02 0.291044D-03 14 -0.594313D-02 -0.615167D-02 0.121692D-02 0.160653D-01 0.391183D-02 15 -0.481897D-03 -0.221682D-02 0.456678D-02 0.118413D-01 0.488934D-02 16 0.344425D-02 -0.168018D-02 -0.448436D-03 0.121986D-01 -0.596319D-02 17 -0.195554D-02 0.752279D-02 -0.497197D-02 0.919933D-02 -0.287508D-02 18 -0.914020D-03 0.700125D-03 -0.113357D-02 -0.105176D-01 0.431567D-02 19 0.303468D-03 -0.234258D-02 0.491228D-03 -0.126285D-01 -0.124347D-02 20 -0.278069D-03 -0.225854D-02 0.142664D-02 -0.119919D-01 0.841923D-03 21 0.235949D-02 -0.102872D-02 -0.211344D-03 -0.430286D-03 -0.327850D-04 22 -0.792168D-03 0.447131D-02 -0.375572D-02 -0.174153D-02 -0.197073D-02 23 -0.553405D-04 0.287686D-02 -0.255761D-02 0.402431D-03 0.270881D-02 24 0.605632D-03 0.368623D-02 -0.418725D-02 -0.889146D-03 -0.191561D-02 25 -0.437649D-02 0.695162D-03 0.306899D-02 -0.756712D-03 -0.115691D-02 26 -0.363966D-02 -0.899285D-03 0.426709D-02 0.138725D-02 0.352263D-02 27 -0.297869D-02 -0.899108D-04 0.263746D-02 0.956741D-04 -0.110179D-02 28 0.316721D-02 -0.286264D-02 -0.856333D-04 -0.586138D-03 -0.181610D-02 29 0.390404D-02 -0.445709D-02 0.111248D-02 0.155783D-02 0.286344D-02 30 0.456501D-02 -0.364771D-02 -0.517162D-03 0.266249D-03 -0.176098D-02 31 -0.121135D-02 -0.222989D-03 0.190236D-02 0.137720D-03 0.420929D-02 32 0.634792D-03 -0.111197D-02 -0.773353D-03 -0.126407D-01 0.869719D-03 33 0.171510D-02 0.442623D-03 -0.468023D-03 0.124118D-01 -0.406194D-02 6 7 8 9 10 6 0.356031D+00 7 0.976160D-02 0.359901D+00 8 -0.184145D-02 -0.357573D-02 0.510977D+00 9 -0.136110D-02 -0.244175D-02 -0.165419D-03 0.545333D-01 10 -0.728127D-03 0.202439D-02 -0.548280D-03 0.101700D-01 0.541768D-01 11 0.367663D-02 -0.436095D-02 0.173633D-02 -0.436996D-01 -0.421884D-01 12 0.334238D-03 -0.185876D-02 0.329660D-03 0.944121D-02 0.978167D-02 13 -0.231216D-03 0.106321D-01 -0.153174D-02 -0.410361D-01 0.128292D-01 14 -0.173322D-02 -0.410835D-02 0.175604D-03 0.131553D-01 -0.417933D-01 15 -0.467800D-02 -0.209228D-01 0.234690D-02 0.437564D-02 -0.458719D-02 16 0.203360D-02 -0.197548D-01 -0.807040D-03 -0.213580D-02 -0.428513D-02 17 -0.272335D-02 0.153655D-01 -0.435054D-02 -0.618110D-02 0.876407D-02 18 0.409469D-02 -0.964258D-03 -0.682873D-03 -0.356039D-03 0.228130D-02 19 0.547786D-03 0.127381D-01 -0.148258D-02 0.123671D-02 -0.136309D-02 20 0.142123D-02 0.143425D-01 0.518974D-02 0.313298D-02 -0.907960D-03 21 0.349899D-02 0.521364D-01 0.185270D-01 -0.109751D-02 -0.112056D-02 22 -0.262549D-02 0.144793D-01 -0.127475D-02 0.605973D-02 -0.526533D-02 23 0.781230D-03 -0.124257D-01 -0.114771D-02 0.703582D-02 -0.804234D-02 24 0.216801D-02 0.231955D-02 0.208292D-02 0.568407D-02 -0.645706D-02 25 -0.319196D-02 0.134429D-01 -0.120745D-02 -0.664791D-02 0.139587D-02 26 0.214759D-03 -0.134622D-01 -0.108041D-02 -0.567182D-02 -0.138114D-02 27 0.160154D-02 0.128309D-02 0.215021D-02 -0.702358D-02 0.204135D-03 28 -0.231419D-02 0.115886D-01 -0.742482D-03 -0.544510D-03 0.845931D-02 29 0.109253D-02 -0.153165D-01 -0.615442D-03 0.431579D-03 0.568230D-02 30 0.247931D-02 -0.571175D-03 0.261519D-02 -0.920179D-03 0.726757D-02 31 -0.329908D-02 -0.662001D-03 0.925792D-04 0.170494D-02 0.209450D-03 32 0.442196D-02 0.578056D-02 0.135025D-02 -0.389299D-03 0.768439D-03 33 -0.143302D-02 -0.714855D-02 -0.296965D-05 -0.229859D-02 -0.750803D-03 11 12 13 14 15 11 0.109831D+00 12 0.130256D-01 0.532025D-01 13 -0.189032D-01 -0.404894D-01 0.103834D+00 14 -0.202803D-01 -0.418974D-01 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1.46185253D-05-9.06731423D-06-7.07373220D-06 2.92929681D-05 6.25502016D-06 1.08883788D-06-2.31416415D-06 1.09848154D-06 -1.38041685D-05 7.99847081D-06 6.06318265D-06-1.93985039D-05 3.20785183D-06 5.39216995D-06 5.12306302D-06-1.02543551D-06 -6.81630204D-06 2.72534148D-06 9.96260701D-07-1.08659396D-05 5.46368781D-06 3.73460704D-06-8.12759323D-06 7.75600688D-06 6.02692610D-06-5.83527417D-06 1.09997992D-05-3.16372583D-06 -1.13920874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029293 RMS 0.000010352 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00330 0.00378 0.04791 0.04811 0.05318 Eigenvalues --- 0.06348 0.10698 0.12508 0.13336 0.13765 Eigenvalues --- 0.17175 0.18137 0.25335 0.31842 0.33455 Eigenvalues --- 0.35190 0.35411 0.35692 0.36152 0.39542 Eigenvalues --- 0.512411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 63.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012057 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06941 -0.00001 0.00000 -0.00003 -0.00003 2.06938 R2 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 R3 2.06392 0.00001 0.00000 0.00003 0.00003 2.06395 R4 2.87222 -0.00002 0.00000 -0.00007 -0.00007 2.87215 R5 2.07754 0.00001 0.00000 0.00004 0.00004 2.07758 R6 2.06415 -0.00001 0.00000 -0.00002 -0.00002 2.06413 R7 2.69960 -0.00001 0.00000 -0.00002 -0.00002 2.69957 R8 1.83641 0.00003 0.00000 0.00006 0.00006 1.83647 A1 1.88203 0.00001 0.00000 0.00001 0.00001 1.88205 A2 1.89024 0.00000 0.00000 0.00004 0.00004 1.89029 A3 1.93305 0.00000 0.00000 0.00005 0.00005 1.93309 A4 1.89957 0.00000 0.00000 -0.00002 -0.00002 1.89954 A5 1.93841 -0.00001 0.00000 -0.00013 -0.00013 1.93828 A6 1.91931 0.00001 0.00000 0.00005 0.00005 1.91936 A7 1.92823 0.00001 0.00000 0.00008 0.00008 1.92832 A8 1.92926 -0.00002 0.00000 -0.00021 -0.00021 1.92905 A9 1.95953 0.00000 0.00000 0.00005 0.00005 1.95957 A10 1.87479 0.00001 0.00000 0.00004 0.00004 1.87483 A11 1.93531 0.00001 0.00000 0.00010 0.00010 1.93541 A12 1.83280 0.00000 0.00000 -0.00007 -0.00007 1.83273 A13 1.86775 -0.00001 0.00000 -0.00003 -0.00003 1.86773 D1 1.06504 0.00000 0.00000 0.00015 0.00015 1.06519 D2 3.13779 0.00000 0.00000 0.00011 0.00011 3.13791 D3 -1.10521 -0.00001 0.00000 -0.00008 -0.00008 -1.10529 D4 -1.02577 0.00001 0.00000 0.00018 0.00018 -1.02558 D5 1.04699 0.00000 0.00000 0.00015 0.00015 1.04713 D6 3.08717 -0.00001 0.00000 -0.00004 -0.00004 3.08712 D7 -3.12950 0.00001 0.00000 0.00026 0.00026 -3.12923 D8 -1.05674 0.00001 0.00000 0.00023 0.00023 -1.05651 D9 0.98344 -0.00001 0.00000 0.00004 0.00004 0.98348 D10 1.09636 0.00001 0.00000 -0.00021 -0.00021 1.09614 D11 -1.06997 0.00000 0.00000 -0.00043 -0.00043 -1.07040 D12 -3.08972 -0.00001 0.00000 -0.00048 -0.00048 -3.09021 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.194947D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5199 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0994 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4286 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8326 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.303 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7553 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8371 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0629 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9684 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4796 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.5382 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.2725 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4178 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.885 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.0115 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0143 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.0223 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.7824 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -63.3239 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.7721 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 59.988 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 176.8817 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.3069 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.5468 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 56.347 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 62.8166 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -61.3047 -DE/DX = 0.0 ! ! 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MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 35.4 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 1 16:15:29 2015.