Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3589/Gau-3628.inp -scrdir=/var/condor/execute/dir_3589/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3629. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=6280MB %NoSave %Chk=chk.chk %NoSave %NoSave ----------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ trans freq.1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00004 0.05708 0.00009 C 0.00046 0.07447 2.06046 C -0.00013 -2.00286 -0.00076 C -0.00074 0.07621 -2.06026 C -0.00013 2.11704 0.00099 O -0.00071 0.10373 -3.23258 O 0.00026 3.28923 0.00153 O 0.00134 0.10099 3.23281 O 0.00028 -3.17617 -0.00123 P -2.44446 0.00121 0.00022 Cl -3.61969 1.90859 -0.00601 Cl -3.44757 -1.05581 -1.70284 Cl -3.44923 -1.04586 1.70838 Cl 3.61963 1.90858 0.00585 Cl 3.44783 -1.05588 1.7026 Cl 3.44884 -1.04579 -1.70862 P 2.44439 0.00121 -0.00022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 42 0 -0.000041 0.057076 0.000093 2 6 0 0.000463 0.074465 2.060459 3 6 0 -0.000131 -2.002856 -0.000762 4 6 0 -0.000738 0.076212 -2.060257 5 6 0 -0.000126 2.117040 0.000994 6 8 0 -0.000710 0.103730 -3.232583 7 8 0 0.000258 3.289231 0.001528 8 8 0 0.001342 0.100985 3.232806 9 8 0 0.000276 -3.176165 -0.001232 10 15 0 -2.444455 0.001208 0.000220 11 17 0 -3.619689 1.908585 -0.006009 12 17 0 -3.447574 -1.055805 -1.702837 13 17 0 -3.449232 -1.045862 1.708381 14 17 0 3.619625 1.908584 0.005847 15 17 0 3.447828 -1.055880 1.702603 16 17 0 3.448842 -1.045790 -1.708616 17 15 0 2.444388 0.001207 -0.000216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060439 0.000000 3 C 2.059932 2.926413 0.000000 4 C 2.060439 4.120717 2.926439 0.000000 5 C 2.059964 2.900605 4.119896 2.900644 0.000000 6 O 3.233013 5.293123 3.857768 1.172649 3.809126 7 O 3.232155 3.817580 5.292088 3.817650 1.172191 8 O 3.233011 1.172647 3.857734 5.293121 3.809080 9 O 3.233241 3.849307 1.173309 3.849356 5.293205 10 P 2.445052 3.198058 3.160853 3.197334 3.232876 11 Cl 4.065707 4.554096 5.329221 4.546904 3.625567 12 Cl 4.002994 5.227702 3.959650 3.645530 4.985467 13 Cl 4.003953 3.644103 3.966523 5.230085 4.981511 14 Cl 4.065722 4.547940 5.329356 4.553394 3.625752 15 Cl 4.003125 3.645554 3.960636 5.228131 4.985106 16 Cl 4.003847 5.229935 3.965874 3.644467 4.982132 17 P 2.445067 3.197580 3.161003 3.198130 3.233017 6 7 8 9 10 6 O 0.000000 7 O 4.539481 0.000000 8 O 6.465390 4.539391 0.000000 9 O 4.604274 6.465397 4.604206 0.000000 10 P 4.053815 4.097282 4.054811 4.009041 0.000000 11 Cl 5.173518 3.874307 5.183551 6.241703 2.240380 12 Cl 3.945316 5.802736 6.131375 4.390792 2.241412 13 Cl 6.134084 5.797013 3.942790 4.400008 2.241372 14 Cl 5.181868 3.873761 5.174229 6.241347 6.356979 15 Cl 6.131327 5.801671 3.944379 4.391387 6.223708 16 Cl 3.942497 5.797390 6.133351 4.398439 6.224731 17 P 4.054283 4.096935 4.053500 4.008663 4.888843 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.420008 0.000000 13 Cl 3.420080 3.411233 0.000000 14 Cl 7.239324 7.851911 7.848319 0.000000 15 Cl 7.852210 7.690487 6.897070 3.420021 0.000000 16 Cl 7.848015 6.896426 7.698006 3.420070 3.411234 17 P 6.356977 6.223456 6.224983 2.240381 2.241410 16 17 16 Cl 0.000000 17 P 2.241375 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 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 42 0 -0.000041 0.057076 0.000093 2 6 0 0.000463 0.074465 2.060459 3 6 0 -0.000131 -2.002856 -0.000762 4 6 0 -0.000738 0.076212 -2.060257 5 6 0 -0.000126 2.117040 0.000994 6 8 0 -0.000710 0.103730 -3.232583 7 8 0 0.000258 3.289231 0.001528 8 8 0 0.001342 0.100985 3.232806 9 8 0 0.000276 -3.176165 -0.001232 10 15 0 -2.444455 0.001208 0.000220 11 17 0 -3.619689 1.908585 -0.006009 12 17 0 -3.447574 -1.055805 -1.702837 13 17 0 -3.449232 -1.045862 1.708381 14 17 0 3.619625 1.908584 0.005847 15 17 0 3.447828 -1.055880 1.702603 16 17 0 3.448842 -1.045790 -1.708616 17 15 0 2.444388 0.001207 -0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991399 0.1332448 0.1331311 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0035520817 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.576031004 A.U. after 19 cycles Convg = 0.3119D-09 -V/T = 2.2190 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 158 NOA= 61 NOB= 61 NVA= 97 NVB= 97 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=83780313. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.10D-14 1.85D-09 XBig12= 6.22D+02 1.47D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.10D-14 1.85D-09 XBig12= 8.56D+01 1.49D+00. 51 vectors produced by pass 2 Test12= 1.10D-14 1.85D-09 XBig12= 9.37D-01 2.29D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 9.85D-03 1.95D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 3.58D-05 1.46D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 5.32D-08 4.99D-05. 30 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 7.15D-11 1.65D-06. 9 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 1.42D-13 7.38D-08. 2 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 1.79D-16 2.57D-09. Inverted reduced A of dimension 347 with in-core refinement. Isotropic polarizability for W= 0.000000 240.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28396 -19.28304 -19.28304 -19.28276 -10.37111 Alpha occ. eigenvalues -- -10.37087 -10.37070 -10.37070 -2.53005 -1.55945 Alpha occ. eigenvalues -- -1.55484 -1.55464 -1.20138 -1.20051 -1.19991 Alpha occ. eigenvalues -- -1.19973 -0.90487 -0.90413 -0.85129 -0.85126 Alpha occ. eigenvalues -- -0.85064 -0.85062 -0.67898 -0.66681 -0.62322 Alpha occ. eigenvalues -- -0.60726 -0.59710 -0.59681 -0.52214 -0.51370 Alpha occ. eigenvalues -- -0.50926 -0.50726 -0.50694 -0.50440 -0.50126 Alpha occ. eigenvalues -- -0.50110 -0.49713 -0.49042 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46715 -0.46513 -0.46469 -0.44294 -0.44273 Alpha occ. eigenvalues -- -0.43794 -0.37768 -0.37754 -0.37750 -0.37742 Alpha occ. eigenvalues -- -0.36848 -0.35891 -0.35848 -0.35845 -0.35795 Alpha occ. eigenvalues -- -0.35266 -0.35260 -0.35086 -0.29542 -0.29484 Alpha occ. eigenvalues -- -0.29416 Alpha virt. eigenvalues -- -0.18307 -0.16608 -0.14270 -0.14194 -0.10850 Alpha virt. eigenvalues -- -0.10629 -0.10063 -0.10027 -0.09851 -0.08855 Alpha virt. eigenvalues -- -0.05056 -0.03727 -0.03697 -0.02649 -0.01554 Alpha virt. eigenvalues -- 0.00916 0.01919 0.01939 0.02444 0.04425 Alpha virt. eigenvalues -- 0.19279 0.21687 0.21824 0.22081 0.22381 Alpha virt. eigenvalues -- 0.26683 0.27161 0.29709 0.29757 0.30807 Alpha virt. eigenvalues -- 0.31686 0.32349 0.34950 0.34996 0.37036 Alpha virt. eigenvalues -- 0.42286 0.43772 0.43855 0.45963 0.46556 Alpha virt. eigenvalues -- 0.49123 0.50132 0.52820 0.53590 0.54353 Alpha virt. eigenvalues -- 0.56083 0.56101 0.56863 0.62380 0.62957 Alpha virt. eigenvalues -- 0.64069 0.64107 0.65723 0.66252 0.66307 Alpha virt. eigenvalues -- 0.66337 0.66769 0.67497 0.68164 0.68894 Alpha virt. eigenvalues -- 0.71656 0.72026 0.72228 0.72358 0.72455 Alpha virt. eigenvalues -- 0.73574 0.76086 0.76405 0.77718 0.78499 Alpha virt. eigenvalues -- 0.78756 0.79062 0.79700 0.80232 0.82239 Alpha virt. eigenvalues -- 0.82787 0.86429 0.89054 0.89333 0.91805 Alpha virt. eigenvalues -- 0.92696 1.16134 1.20545 1.20926 1.66935 Alpha virt. eigenvalues -- 1.74721 1.74881 1.76677 6.01869 6.17106 Alpha virt. eigenvalues -- 6.27259 6.56737 6.78056 7.87973 12.42774 Alpha virt. eigenvalues -- 15.96753 17.25063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315283 -0.017502 0.008469 -0.017424 -0.055460 0.009868 2 C -0.017502 5.330301 0.011862 -0.012644 0.007442 0.000029 3 C 0.008469 0.011862 5.289670 0.011867 -0.012340 -0.000244 4 C -0.017424 -0.012644 0.011867 5.330190 0.007448 0.596405 5 C -0.055460 0.007442 -0.012340 0.007448 5.382098 -0.000640 6 O 0.009868 0.000029 -0.000244 0.596405 -0.000640 7.478408 7 O 0.010144 -0.000548 0.000028 -0.000547 0.597796 0.000042 8 O 0.009868 0.596410 -0.000244 0.000029 -0.000640 0.000000 9 O 0.010360 -0.000355 0.594671 -0.000354 0.000029 0.000030 10 P -0.009257 -0.005985 -0.008919 -0.006049 -0.003913 -0.001143 11 Cl -0.052793 0.000676 0.000066 0.000684 0.002670 0.000007 12 Cl -0.057866 0.000135 0.001937 0.002291 0.000318 0.000028 13 Cl -0.057804 0.002293 0.001925 0.000133 0.000322 0.000000 14 Cl -0.052781 0.000682 0.000066 0.000676 0.002658 0.000006 15 Cl -0.057844 0.002281 0.001931 0.000135 0.000319 0.000000 16 Cl -0.057800 0.000133 0.001923 0.002282 0.000322 0.000028 17 P -0.009236 -0.006029 -0.008902 -0.005977 -0.003900 -0.001147 7 8 9 10 11 12 1 Mo 0.010144 0.009868 0.010360 -0.009257 -0.052793 -0.057866 2 C -0.000548 0.596410 -0.000355 -0.005985 0.000676 0.000135 3 C 0.000028 -0.000244 0.594671 -0.008919 0.000066 0.001937 4 C -0.000547 0.000029 -0.000354 -0.006049 0.000684 0.002291 5 C 0.597796 -0.000640 0.000029 -0.003913 0.002670 0.000318 6 O 0.000042 0.000000 0.000030 -0.001143 0.000007 0.000028 7 O 7.473169 0.000042 0.000000 -0.001185 -0.000015 0.000000 8 O 0.000042 7.478395 0.000030 -0.001145 0.000006 0.000000 9 O 0.000000 0.000030 7.483545 -0.001146 0.000000 0.000059 10 P -0.001185 -0.001145 -0.001146 4.253832 0.167335 0.162483 11 Cl -0.000015 0.000006 0.000000 0.167335 7.064105 -0.033721 12 Cl 0.000000 0.000000 0.000059 0.162483 -0.033721 7.078868 13 Cl 0.000000 0.000027 0.000058 0.162558 -0.033722 -0.034070 14 Cl -0.000013 0.000007 0.000000 0.000031 0.000000 0.000000 15 Cl 0.000000 0.000029 0.000059 0.000047 0.000000 0.000000 16 Cl 0.000000 0.000000 0.000059 0.000047 0.000000 0.000000 17 P -0.001187 -0.001145 -0.001147 -0.004778 0.000031 0.000047 13 14 15 16 17 1 Mo -0.057804 -0.052781 -0.057844 -0.057800 -0.009236 2 C 0.002293 0.000682 0.002281 0.000133 -0.006029 3 C 0.001925 0.000066 0.001931 0.001923 -0.008902 4 C 0.000133 0.000676 0.000135 0.002282 -0.005977 5 C 0.000322 0.002658 0.000319 0.000322 -0.003900 6 O 0.000000 0.000006 0.000000 0.000028 -0.001147 7 O 0.000000 -0.000013 0.000000 0.000000 -0.001187 8 O 0.000027 0.000007 0.000029 0.000000 -0.001145 9 O 0.000058 0.000000 0.000059 0.000059 -0.001147 10 P 0.162558 0.000031 0.000047 0.000047 -0.004778 11 Cl -0.033722 0.000000 0.000000 0.000000 0.000031 12 Cl -0.034070 0.000000 0.000000 0.000000 0.000047 13 Cl 7.078656 0.000000 0.000000 0.000000 0.000047 14 Cl 0.000000 7.064119 -0.033721 -0.033723 0.167332 15 Cl 0.000000 -0.033721 7.078855 -0.034070 0.162490 16 Cl 0.000000 -0.033723 -0.034070 7.078692 0.162549 17 P 0.000047 0.167332 0.162490 0.162549 4.253779 Mulliken atomic charges: 1 1 Mo 0.081776 2 C 0.090818 3 C 0.106234 4 C 0.090855 5 C 0.075471 6 O -0.081676 7 O -0.077724 8 O -0.081666 9 O -0.085895 10 P 0.297186 11 Cl -0.115329 12 Cl -0.120509 13 Cl -0.120422 14 Cl -0.115340 15 Cl -0.120509 16 Cl -0.120440 17 P 0.297172 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081776 2 C 0.090818 3 C 0.106234 4 C 0.090855 5 C 0.075471 6 O -0.081676 7 O -0.077724 8 O -0.081666 9 O -0.085895 10 P 0.297186 11 Cl -0.115329 12 Cl -0.120509 13 Cl -0.120422 14 Cl -0.115340 15 Cl -0.120509 16 Cl -0.120440 17 P 0.297172 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.622396 2 C 1.134325 3 C 1.136285 4 C 1.134328 5 C 1.134463 6 O -0.725110 7 O -0.721534 8 O -0.725100 9 O -0.728391 10 P 1.963792 11 Cl -0.499503 12 Cl -0.486299 13 Cl -0.486406 14 Cl -0.499493 15 Cl -0.486313 16 Cl -0.486375 17 P 1.963727 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.622396 2 C 1.134325 3 C 1.136285 4 C 1.134328 5 C 1.134463 6 O -0.725110 7 O -0.721534 8 O -0.725100 9 O -0.728391 10 P 1.963792 11 Cl -0.499503 12 Cl -0.486299 13 Cl -0.486406 14 Cl -0.499493 15 Cl -0.486313 16 Cl -0.486375 17 P 1.963727 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4591.2549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 0.3051 Z= 0.0005 Tot= 0.3051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6704 YY= -173.1408 ZZ= -173.2922 XY= 0.0000 XZ= -0.0067 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3026 YY= 2.2270 ZZ= 2.0756 XY= 0.0000 XZ= -0.0067 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.3318 ZZZ= 0.0010 XYY= -0.0084 XXY= 1.8952 XXZ= 0.0028 XZZ= -0.0096 YZZ= 1.9926 YYZ= 0.0002 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.0956 YYYY= -2111.5708 ZZZZ= -2105.3307 XXXY= 0.0002 XXXZ= -0.0760 YYYX= -0.0006 YYYZ= -0.0851 ZZZX= -0.1111 ZZZY= 0.0840 XXYY= -1428.1326 XXZZ= -1430.1832 YYZZ= -636.6481 XXYZ= -0.0024 YYXZ= -0.0285 ZZXY= -0.0003 N-N= 9.960035520817D+02 E-N=-3.394773674110D+03 KE= 5.115343773238D+02 Exact polarizability: 297.725 0.000 212.851 0.014 -0.001 211.608 Approx polarizability: 478.024 0.002 484.442 0.067 0.000 482.316 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3241 LenP2D= 16514. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -2.1367 -1.4710 -0.0005 -0.0003 0.0005 3.3604 Low frequencies --- 5.2174 6.2671 37.2105 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 -- 5.0459 6.1855 37.2105 Red. masses -- 21.7873 34.6921 27.0481 Frc consts -- 0.0003 0.0008 0.0221 IR Inten -- 0.0943 0.0000 0.4186 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.17 0.00 2 6 0.00 -0.21 0.04 -0.04 0.00 0.00 0.00 -0.25 0.00 3 6 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 -0.17 0.00 4 6 0.00 0.21 0.04 0.04 0.00 0.00 0.00 -0.25 0.00 5 6 0.00 0.00 0.27 0.00 0.00 0.00 0.00 -0.17 0.00 6 8 0.00 0.33 0.05 0.07 0.00 0.00 0.00 -0.35 0.00 7 8 0.00 0.00 0.41 0.00 0.00 0.00 0.00 -0.17 0.00 8 8 0.00 -0.33 0.04 -0.07 0.00 0.00 0.00 -0.35 0.00 9 8 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 -0.17 0.00 10 15 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 11 17 0.00 0.00 -0.28 0.00 0.00 0.40 0.27 0.20 0.00 12 17 0.08 -0.19 0.07 -0.04 0.35 -0.21 -0.17 0.19 0.00 13 17 -0.08 0.19 0.07 0.04 -0.35 -0.21 -0.17 0.19 0.00 14 17 0.00 0.00 -0.28 0.00 0.00 -0.40 -0.27 0.20 0.00 15 17 0.08 0.19 0.07 0.04 0.35 0.21 0.17 0.19 0.00 16 17 -0.08 -0.19 0.07 -0.04 -0.35 0.21 0.17 0.19 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 0.00 4 5 6 A A A Frequencies -- 40.2136 72.2683 78.5663 Red. masses -- 25.6605 17.9507 18.7881 Frc consts -- 0.0244 0.0552 0.0683 IR Inten -- 0.3116 0.0001 1.0692 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.10 2 6 0.00 0.06 0.15 -0.09 0.00 0.00 0.00 0.01 -0.11 3 6 0.00 0.00 0.32 0.37 0.00 0.00 0.00 0.00 0.16 4 6 0.00 -0.07 0.15 -0.09 0.00 0.00 0.00 -0.01 -0.11 5 6 0.00 0.00 0.15 -0.09 0.00 0.00 0.00 0.00 0.21 6 8 0.00 -0.10 0.15 -0.21 0.00 0.00 0.00 -0.03 -0.11 7 8 0.00 0.00 0.20 -0.10 0.00 0.00 -0.01 0.00 0.67 8 8 0.00 0.10 0.15 -0.21 0.00 0.00 0.00 0.03 -0.11 9 8 0.00 0.00 0.49 0.77 0.00 0.00 0.00 0.00 0.54 10 15 0.00 0.00 -0.03 -0.01 -0.07 0.00 0.00 0.00 -0.09 11 17 0.00 0.00 -0.13 0.18 0.05 0.00 0.00 0.00 -0.03 12 17 0.23 0.07 -0.21 -0.12 0.03 0.01 -0.16 0.00 0.00 13 17 -0.23 -0.07 -0.21 -0.12 0.03 -0.01 0.16 0.00 0.00 14 17 0.00 0.00 -0.13 0.18 -0.05 0.00 0.00 0.00 -0.03 15 17 0.23 -0.07 -0.21 -0.12 -0.03 0.01 -0.16 0.00 0.00 16 17 -0.23 0.07 -0.21 -0.12 -0.03 -0.01 0.16 0.00 0.00 17 15 0.00 0.00 -0.03 -0.01 0.07 0.00 0.00 0.00 -0.09 7 8 9 A A A Frequencies -- 79.0811 80.1182 83.3293 Red. masses -- 18.8193 18.6266 15.8700 Frc consts -- 0.0693 0.0704 0.0649 IR Inten -- 0.0000 1.0953 0.0011 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 6 -0.29 0.00 0.00 0.00 0.19 0.00 -0.18 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.11 0.00 -0.02 0.00 0.00 4 6 0.29 0.00 0.00 0.00 0.19 0.00 -0.18 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.11 0.00 0.31 0.00 0.00 6 8 0.57 0.00 0.00 0.00 0.61 0.01 -0.42 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.12 0.00 0.67 0.00 0.00 8 8 -0.57 0.00 0.00 0.00 0.61 -0.01 -0.42 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.11 0.00 0.01 0.00 0.00 10 15 0.00 0.00 -0.07 0.00 -0.09 0.00 0.01 0.01 0.00 11 17 0.00 0.00 0.02 0.18 0.01 0.00 -0.06 -0.03 0.00 12 17 -0.20 -0.03 0.07 -0.08 -0.02 0.01 0.05 -0.04 0.01 13 17 0.20 0.03 0.07 -0.08 -0.02 -0.01 0.05 -0.04 -0.01 14 17 0.00 0.00 -0.02 -0.18 0.01 0.00 -0.06 0.03 0.00 15 17 0.20 -0.03 -0.07 0.08 -0.02 -0.01 0.05 0.04 0.01 16 17 -0.20 0.03 -0.07 0.08 -0.02 0.01 0.05 0.04 -0.01 17 15 0.00 0.00 0.07 0.00 -0.09 0.00 0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 88.2923 96.8655 102.4225 Red. masses -- 15.5395 18.0534 27.9596 Frc consts -- 0.0714 0.0998 0.1728 IR Inten -- 0.0016 0.0280 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.18 -0.01 0.14 0.00 0.00 -0.14 0.00 0.00 3 6 0.00 0.00 0.19 0.11 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.18 -0.01 0.14 0.00 0.00 0.14 0.00 0.00 5 6 0.00 0.00 -0.17 0.19 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.47 -0.01 0.43 0.00 0.00 0.39 0.00 0.00 7 8 0.00 0.00 -0.42 0.52 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.47 -0.01 0.43 0.00 0.00 -0.39 0.00 0.00 9 8 0.00 0.00 0.50 0.38 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 0.17 11 17 0.00 0.00 -0.01 -0.19 -0.04 0.00 0.00 0.00 0.27 12 17 -0.03 0.00 0.01 -0.09 0.01 0.00 0.32 -0.10 0.06 13 17 0.03 0.00 0.01 -0.09 0.01 0.00 -0.32 0.10 0.06 14 17 0.00 0.00 -0.01 -0.19 0.04 0.00 0.00 0.00 -0.27 15 17 -0.03 0.00 0.01 -0.09 -0.01 0.00 -0.32 -0.10 -0.06 16 17 0.03 0.00 0.01 -0.09 -0.01 0.00 0.32 0.10 -0.06 17 15 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 -0.17 13 14 15 A A A Frequencies -- 103.0645 109.9541 123.2095 Red. masses -- 27.6898 34.5583 31.4490 Frc consts -- 0.1733 0.2462 0.2813 IR Inten -- 0.0000 0.0092 0.4328 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 2 6 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.23 3 6 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 4 6 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.23 5 6 -0.10 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 6 8 -0.15 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 -0.22 7 8 -0.33 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.16 8 8 -0.15 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.22 9 8 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 10 15 0.01 0.17 0.00 0.18 0.00 0.00 0.00 0.00 0.02 11 17 -0.34 -0.02 0.00 0.41 0.12 0.00 0.00 0.00 0.37 12 17 0.19 0.20 -0.10 0.37 -0.05 -0.05 0.25 -0.20 -0.01 13 17 0.19 0.20 0.10 0.36 -0.05 0.05 -0.25 0.20 -0.01 14 17 -0.34 0.02 0.00 -0.41 0.12 0.00 0.00 0.00 0.37 15 17 0.19 -0.20 -0.10 -0.37 -0.05 0.05 0.25 0.20 -0.01 16 17 0.19 -0.20 0.10 -0.36 -0.05 -0.05 -0.25 -0.20 -0.01 17 15 0.01 -0.17 0.00 -0.18 0.00 0.00 0.00 0.00 0.02 16 17 18 A A A Frequencies -- 125.3087 161.1840 162.6499 Red. masses -- 31.6850 32.6727 32.7368 Frc consts -- 0.2931 0.5001 0.5103 IR Inten -- 0.3858 0.0000 0.0620 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.06 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.23 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.06 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.22 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 8 0.00 -0.16 -0.01 0.20 0.00 0.00 0.02 0.00 0.00 7 8 0.00 0.22 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 8 8 0.00 -0.16 0.01 -0.20 0.00 0.00 0.02 0.00 0.00 9 8 0.00 0.23 0.00 0.00 0.00 0.00 0.24 0.00 0.00 10 15 -0.01 -0.03 0.00 0.00 0.00 0.31 -0.03 0.30 0.00 11 17 0.24 0.13 0.00 0.00 0.00 -0.34 -0.09 0.35 0.00 12 17 -0.17 -0.25 0.22 0.07 0.30 0.16 0.08 -0.18 0.28 13 17 -0.17 -0.25 -0.22 -0.07 -0.30 0.16 0.08 -0.19 -0.28 14 17 -0.24 0.13 0.00 0.00 0.00 0.34 -0.09 -0.35 0.00 15 17 0.17 -0.25 -0.22 -0.07 0.30 -0.16 0.08 0.18 0.28 16 17 0.17 -0.25 0.22 0.07 -0.30 -0.16 0.08 0.19 -0.28 17 15 0.01 -0.03 0.00 0.00 0.00 -0.31 -0.03 -0.30 0.00 19 20 21 A A A Frequencies -- 171.7130 190.3646 190.5974 Red. masses -- 38.6641 29.9767 30.1125 Frc consts -- 0.6717 0.6400 0.6445 IR Inten -- 6.4430 0.7519 0.7996 Atom AN X Y Z X Y Z X Y Z 1 42 0.38 0.00 0.00 0.00 0.00 0.15 0.00 0.15 0.00 2 6 0.18 0.00 0.00 0.00 0.01 0.24 0.00 0.09 0.00 3 6 0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.24 0.00 4 6 0.18 0.00 0.00 0.00 -0.01 0.24 0.00 0.09 0.00 5 6 0.18 0.00 0.00 0.00 0.00 0.09 0.00 0.24 0.00 6 8 -0.18 0.00 0.00 0.00 0.01 0.24 0.00 -0.11 0.00 7 8 -0.18 0.00 0.00 0.00 0.00 -0.10 0.00 0.24 0.00 8 8 -0.18 0.00 0.00 0.00 -0.01 0.24 0.00 -0.11 0.00 9 8 -0.18 0.00 0.00 0.00 0.00 -0.11 0.00 0.23 0.00 10 15 0.16 0.04 0.00 0.00 0.00 -0.30 0.01 -0.29 0.00 11 17 -0.21 -0.18 0.00 0.00 0.00 0.21 0.21 -0.29 0.00 12 17 -0.21 0.07 0.22 -0.15 -0.24 -0.17 -0.10 0.08 -0.23 13 17 -0.21 0.07 -0.22 0.15 0.24 -0.17 -0.10 0.09 0.23 14 17 -0.21 0.18 0.00 0.00 0.00 0.21 -0.21 -0.29 0.00 15 17 -0.21 -0.07 0.22 -0.15 0.24 -0.17 0.10 0.08 0.23 16 17 -0.21 -0.07 -0.22 0.15 -0.24 -0.17 0.10 0.09 -0.23 17 15 0.16 -0.04 0.00 0.00 0.00 -0.30 -0.01 -0.29 0.00 22 23 24 A A A Frequencies -- 240.1631 251.6981 346.2588 Red. masses -- 34.1241 36.9293 12.7408 Frc consts -- 1.1596 1.3784 0.9000 IR Inten -- 0.0426 37.6879 0.0037 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.17 0.00 0.00 0.00 -0.45 0.01 3 6 0.00 0.01 0.00 0.17 0.00 0.00 0.00 0.00 -0.45 4 6 0.00 0.00 0.01 0.17 0.00 0.00 0.00 0.45 0.01 5 6 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.45 6 8 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 -0.21 -0.01 7 8 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.21 8 8 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 0.21 -0.01 9 8 0.00 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.22 10 15 -0.32 -0.02 0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 11 17 -0.06 0.37 0.00 -0.09 0.32 0.00 0.00 0.00 0.00 12 17 -0.02 -0.18 -0.31 -0.06 -0.16 -0.26 0.00 0.00 0.00 13 17 -0.03 -0.18 0.31 -0.06 -0.15 0.26 0.00 0.00 0.00 14 17 0.06 0.37 0.00 -0.09 -0.32 0.00 0.00 0.00 0.00 15 17 0.02 -0.18 0.31 -0.06 0.16 -0.26 0.00 0.00 0.00 16 17 0.03 -0.18 -0.31 -0.06 0.15 0.26 0.00 0.00 0.00 17 15 0.32 -0.02 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 388.6342 388.6452 389.3988 Red. masses -- 20.2650 17.7869 22.0019 Frc consts -- 1.8033 1.5829 1.9656 IR Inten -- 1.5116 0.0112 0.4043 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.18 0.00 0.00 0.01 0.00 0.00 0.00 0.21 2 6 -0.05 0.16 0.18 0.57 0.01 0.00 -0.02 -0.02 -0.40 3 6 -0.01 -0.18 0.00 0.00 -0.02 0.00 -0.01 0.00 0.20 4 6 0.05 0.16 -0.17 -0.57 0.01 -0.02 0.02 0.02 -0.40 5 6 0.01 -0.50 0.00 0.00 -0.04 0.00 0.01 0.00 0.18 6 8 -0.02 -0.06 -0.19 0.22 0.00 -0.02 -0.01 0.00 -0.40 7 8 0.00 -0.51 0.00 0.00 -0.04 0.00 0.00 0.00 -0.07 8 8 0.02 -0.06 0.19 -0.22 0.00 0.01 0.01 0.00 -0.40 9 8 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.00 -0.08 10 15 0.00 0.25 -0.03 0.00 0.02 0.27 0.00 0.01 0.26 11 17 0.08 -0.13 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 12 17 -0.04 -0.04 -0.05 -0.08 -0.08 -0.14 -0.07 -0.07 -0.11 13 17 -0.05 -0.05 0.08 0.07 0.07 -0.13 0.07 0.06 -0.11 14 17 -0.08 -0.13 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 15 17 0.03 -0.04 0.05 0.08 -0.08 0.13 -0.08 0.07 -0.12 16 17 0.05 -0.05 -0.07 -0.07 0.07 0.12 0.08 -0.07 -0.12 17 15 0.00 0.24 0.02 0.00 0.02 -0.26 0.00 0.00 0.27 28 29 30 A A A Frequencies -- 389.6196 401.3279 406.8596 Red. masses -- 17.3037 14.9438 14.7815 Frc consts -- 1.5476 1.4181 1.4416 IR Inten -- 1.6847 3.9001 0.0412 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.09 0.33 0.00 0.00 0.32 3 6 -0.57 0.00 0.00 0.00 0.47 0.00 0.00 -0.35 0.00 4 6 0.00 0.00 0.01 0.00 -0.09 -0.33 0.00 0.00 -0.32 5 6 0.58 0.01 0.00 0.00 -0.14 0.00 0.00 0.35 0.00 6 8 0.00 0.00 0.01 0.00 0.04 -0.35 0.00 0.01 -0.34 7 8 -0.22 0.01 0.00 0.00 -0.16 0.00 0.00 0.38 0.00 8 8 0.00 0.00 0.00 0.00 0.04 0.35 0.00 0.01 0.34 9 8 0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.37 0.00 10 15 0.01 0.25 0.00 0.00 -0.04 0.00 0.11 0.00 0.00 11 17 0.09 -0.15 0.00 -0.02 0.03 0.00 -0.03 0.03 0.00 12 17 -0.05 -0.05 -0.07 0.01 0.01 0.01 -0.02 -0.02 -0.03 13 17 -0.05 -0.05 0.08 0.01 0.01 -0.01 -0.02 -0.02 0.03 14 17 0.09 0.15 0.00 0.02 0.03 0.00 0.03 0.03 0.00 15 17 -0.05 0.05 -0.08 -0.01 0.01 -0.01 0.02 -0.02 0.03 16 17 -0.05 0.05 0.08 -0.01 0.01 0.01 0.02 -0.02 -0.03 17 15 0.01 -0.26 0.00 0.00 -0.04 0.00 -0.12 0.00 0.00 31 32 33 A A A Frequencies -- 408.7537 423.3012 425.6149 Red. masses -- 32.1823 25.2489 25.1152 Frc consts -- 3.1680 2.6656 2.6805 IR Inten -- 727.5857 168.4883 166.0821 Atom AN X Y Z X Y Z X Y Z 1 42 -0.08 0.00 0.00 0.00 0.00 -0.16 0.00 -0.15 0.00 2 6 -0.04 0.00 0.00 0.00 0.00 0.26 0.00 -0.27 -0.07 3 6 0.03 0.00 0.00 0.00 0.00 -0.27 0.00 0.19 0.00 4 6 -0.04 0.00 0.00 0.00 0.00 0.26 0.00 -0.27 0.07 5 6 -0.12 0.00 0.00 0.00 0.00 -0.28 0.00 0.31 0.00 6 8 0.01 0.00 0.00 0.00 -0.01 0.28 0.00 0.10 0.08 7 8 0.04 0.00 0.00 0.00 0.00 0.10 0.00 0.33 0.00 8 8 0.01 0.00 0.00 0.00 0.01 0.28 0.00 0.10 -0.09 9 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.20 0.00 10 15 0.58 0.03 0.00 0.00 0.00 0.43 0.00 0.43 0.00 11 17 -0.14 0.17 0.00 0.00 0.00 -0.02 0.10 -0.18 0.00 12 17 -0.12 -0.10 -0.15 -0.08 -0.08 -0.15 -0.05 -0.07 -0.08 13 17 -0.12 -0.10 0.15 0.08 0.08 -0.15 -0.05 -0.07 0.08 14 17 -0.14 -0.17 0.00 0.00 0.00 -0.02 -0.10 -0.18 0.00 15 17 -0.12 0.10 -0.15 -0.08 0.08 -0.15 0.05 -0.07 0.08 16 17 -0.12 0.10 0.15 0.08 -0.08 -0.15 0.05 -0.07 -0.08 17 15 0.58 -0.03 0.00 0.00 0.00 0.43 0.00 0.43 0.00 34 35 36 A A A Frequencies -- 436.3654 436.4850 457.8441 Red. masses -- 18.3506 18.9406 29.1112 Frc consts -- 2.0587 2.1261 3.5954 IR Inten -- 0.0009 6.0373 0.0800 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 2 6 -0.56 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 -0.12 3 6 0.00 0.00 0.00 0.51 0.00 0.00 0.00 0.12 0.00 4 6 0.56 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.12 5 6 0.00 0.00 0.00 -0.58 0.00 0.00 0.00 -0.13 0.00 6 8 -0.18 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.15 7 8 0.00 0.00 0.00 0.19 0.00 0.00 0.00 -0.17 0.00 8 8 0.18 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.15 9 8 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.15 0.00 10 15 0.00 0.00 0.34 -0.04 0.35 0.00 0.57 0.00 0.00 11 17 0.00 0.00 -0.02 0.09 -0.15 0.00 -0.13 0.14 0.00 12 17 -0.06 -0.06 -0.11 -0.03 -0.05 -0.05 -0.10 -0.07 -0.11 13 17 0.06 0.06 -0.11 -0.03 -0.05 0.06 -0.10 -0.07 0.11 14 17 0.00 0.00 0.02 0.09 0.15 0.00 0.13 0.14 0.00 15 17 0.06 -0.06 0.11 -0.03 0.05 -0.06 0.10 -0.07 0.11 16 17 -0.06 0.06 0.11 -0.03 0.05 0.05 0.10 -0.07 -0.11 17 15 0.00 0.00 -0.34 -0.04 -0.35 0.00 -0.57 0.00 0.00 37 38 39 A A A Frequencies -- 483.2825 523.0934 574.1295 Red. masses -- 12.3169 12.3784 14.3913 Frc consts -- 1.6949 1.9956 2.7949 IR Inten -- 0.0020 0.0096 87.8463 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 2 6 0.00 0.48 -0.01 -0.48 0.00 0.00 0.00 0.00 0.06 3 6 0.00 0.00 -0.48 0.50 0.00 0.00 0.00 0.00 0.66 4 6 0.00 -0.48 -0.02 -0.48 0.00 0.00 0.00 -0.01 0.06 5 6 0.00 0.00 0.48 0.45 0.00 0.00 0.00 0.00 0.67 6 8 0.00 0.14 0.00 0.15 0.00 0.00 0.00 0.00 0.06 7 8 0.00 0.00 -0.14 -0.14 0.00 0.00 0.00 0.00 -0.20 8 8 0.00 -0.14 0.00 0.15 0.00 0.00 0.00 0.00 0.06 9 8 0.00 0.00 0.14 -0.16 0.00 0.00 0.00 0.00 -0.20 10 15 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.05 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 15 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.05 40 41 42 A A A Frequencies -- 574.3119 603.5775 1950.4055 Red. masses -- 14.4065 14.1948 13.4113 Frc consts -- 2.7996 3.0468 30.0589 IR Inten -- 89.8468 138.2621 1475.4431 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.66 -0.02 0.48 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.06 0.00 0.49 0.00 0.00 0.00 0.61 0.00 4 6 0.00 0.66 0.02 0.48 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.06 0.00 0.47 0.00 0.00 0.00 0.53 0.00 6 8 0.00 -0.20 0.00 -0.13 0.00 0.00 0.00 0.00 0.01 7 8 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.39 0.00 8 8 0.00 -0.20 0.00 -0.13 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.06 0.00 -0.14 0.00 0.00 0.00 -0.45 0.00 10 15 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 15 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1951.0327 1977.3182 2031.1010 Red. masses -- 13.4126 13.3318 13.2971 Frc consts -- 30.0811 30.7109 32.3200 IR Inten -- 1466.9294 0.6623 3.8058 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.57 0.00 -0.01 -0.41 0.00 0.01 0.41 3 6 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 -0.39 0.00 4 6 0.00 -0.01 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 5 6 0.00 0.00 0.00 0.00 0.44 0.00 0.00 0.43 0.00 6 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.29 7 8 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 -0.30 0.00 8 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.29 9 8 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.27 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6033.10186******************** X 1.00000 0.00000 -0.00002 Y 0.00000 1.00000 -0.00004 Z 0.00002 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01436 0.00639 0.00639 Rotational constants (GHZ): 0.29914 0.13324 0.13313 Zero-point vibrational energy 111054.5 (Joules/Mol) 26.54267 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.26 8.90 53.54 57.86 103.98 (Kelvin) 113.04 113.78 115.27 119.89 127.03 139.37 147.36 148.29 158.20 177.27 180.29 231.91 234.02 247.06 273.89 274.23 345.54 362.14 498.19 559.16 559.17 560.26 560.58 577.42 585.38 588.10 609.04 612.36 627.83 628.00 658.73 695.33 752.61 826.04 826.31 868.41 2806.19 2807.10 2844.92 2922.30 Zero-point correction= 0.042298 (Hartree/Particle) Thermal correction to Energy= 0.066525 Thermal correction to Enthalpy= 0.067469 Thermal correction to Gibbs Free Energy= -0.019073 Sum of electronic and zero-point Energies= -623.533733 Sum of electronic and thermal Energies= -623.509506 Sum of electronic and thermal Enthalpies= -623.508562 Sum of electronic and thermal Free Energies= -623.595104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.745 74.844 182.143 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.359 Vibrational 39.968 68.883 102.380 Vibration 1 0.593 1.987 9.370 Vibration 2 0.593 1.987 8.966 Vibration 3 0.594 1.982 5.402 Vibration 4 0.594 1.981 5.249 Vibration 5 0.598 1.967 4.091 Vibration 6 0.600 1.964 3.926 Vibration 7 0.600 1.963 3.914 Vibration 8 0.600 1.963 3.888 Vibration 9 0.600 1.961 3.811 Vibration 10 0.601 1.957 3.698 Vibration 11 0.603 1.951 3.516 Vibration 12 0.604 1.947 3.408 Vibration 13 0.605 1.947 3.396 Vibration 14 0.606 1.941 3.270 Vibration 15 0.610 1.930 3.049 Vibration 16 0.610 1.928 3.017 Vibration 17 0.622 1.890 2.536 Vibration 18 0.623 1.888 2.519 Vibration 19 0.626 1.877 2.417 Vibration 20 0.634 1.853 2.224 Vibration 21 0.634 1.853 2.222 Vibration 22 0.657 1.779 1.802 Vibration 23 0.664 1.760 1.719 Vibration 24 0.724 1.583 1.183 Vibration 25 0.757 1.494 1.005 Vibration 26 0.757 1.494 1.005 Vibration 27 0.757 1.493 1.002 Vibration 28 0.758 1.492 1.002 Vibration 29 0.767 1.467 0.958 Vibration 30 0.772 1.455 0.938 Vibration 31 0.773 1.451 0.931 Vibration 32 0.785 1.420 0.881 Vibration 33 0.787 1.415 0.873 Vibration 34 0.797 1.391 0.838 Vibration 35 0.797 1.391 0.838 Vibration 36 0.816 1.344 0.772 Vibration 37 0.839 1.287 0.701 Vibration 38 0.878 1.199 0.603 Vibration 39 0.930 1.087 0.496 Vibration 40 0.931 1.087 0.496 Vibration 41 0.962 1.024 0.444 Q Log10(Q) Ln(Q) Total Bot 0.592580D+09 8.772747 20.199996 Total V=0 0.169291D+29 28.228634 64.998832 Vib (Bot) 0.119711D-06 -6.921867 -15.938188 Vib (Bot) 1 0.410673D+02 1.613496 3.715212 Vib (Bot) 2 0.335002D+02 1.525048 3.511552 Vib (Bot) 3 0.556152D+01 0.745193 1.715871 Vib (Bot) 4 0.514503D+01 0.711388 1.638031 Vib (Bot) 5 0.285296D+01 0.455295 1.048356 Vib (Bot) 6 0.262185D+01 0.418608 0.963879 Vib (Bot) 7 0.260458D+01 0.415737 0.957270 Vib (Bot) 8 0.257045D+01 0.410009 0.944081 Vib (Bot) 9 0.247014D+01 0.392722 0.904275 Vib (Bot) 10 0.232937D+01 0.367239 0.845599 Vib (Bot) 11 0.211995D+01 0.326326 0.751393 Vib (Bot) 12 0.200279D+01 0.301635 0.694540 Vib (Bot) 13 0.199006D+01 0.298866 0.688164 Vib (Bot) 14 0.186272D+01 0.270148 0.622038 Vib (Bot) 15 0.165737D+01 0.219419 0.505232 Vib (Bot) 16 0.162879D+01 0.211864 0.487835 Vib (Bot) 17 0.125380D+01 0.098227 0.226175 Vib (Bot) 18 0.124193D+01 0.094097 0.216666 Vib (Bot) 19 0.117296D+01 0.069284 0.159533 Vib (Bot) 20 0.105121D+01 0.021691 0.049945 Vib (Bot) 21 0.104984D+01 0.021123 0.048638 Vib (Bot) 22 0.816388D+00 -0.088103 -0.202865 Vib (Bot) 23 0.774795D+00 -0.110813 -0.255157 Vib (Bot) 24 0.534126D+00 -0.272356 -0.627123 Vib (Bot) 25 0.462405D+00 -0.334977 -0.771314 Vib (Bot) 26 0.462388D+00 -0.334993 -0.771350 Vib (Bot) 27 0.461245D+00 -0.336068 -0.773825 Vib (Bot) 28 0.460911D+00 -0.336383 -0.774550 Vib (Bot) 29 0.443685D+00 -0.352926 -0.812641 Vib (Bot) 30 0.435868D+00 -0.360645 -0.830416 Vib (Bot) 31 0.433236D+00 -0.363275 -0.836472 Vib (Bot) 32 0.413761D+00 -0.383251 -0.882467 Vib (Bot) 33 0.410778D+00 -0.386393 -0.889703 Vib (Bot) 34 0.397305D+00 -0.400876 -0.923051 Vib (Bot) 35 0.397159D+00 -0.401036 -0.923420 Vib (Bot) 36 0.372159D+00 -0.429271 -0.988433 Vib (Bot) 37 0.345088D+00 -0.462070 -1.063955 Vib (Bot) 38 0.307699D+00 -0.511873 -1.178632 Vib (Bot) 39 0.266973D+00 -0.573533 -1.320608 Vib (Bot) 40 0.266840D+00 -0.573749 -1.321106 Vib (Bot) 41 0.246481D+00 -0.608217 -1.400472 Vib (V=0) 0.341996D+13 12.534020 28.860649 Vib (V=0) 1 0.415703D+02 1.618784 3.727387 Vib (V=0) 2 0.340040D+02 1.531530 3.526477 Vib (V=0) 3 0.608395D+01 0.784185 1.805654 Vib (V=0) 4 0.566926D+01 0.753527 1.735059 Vib (V=0) 5 0.339644D+01 0.531024 1.222728 Vib (V=0) 6 0.316910D+01 0.500936 1.153447 Vib (V=0) 7 0.315214D+01 0.498605 1.148080 Vib (V=0) 8 0.311863D+01 0.493964 1.137393 Vib (V=0) 9 0.302024D+01 0.480041 1.105336 Vib (V=0) 10 0.288243D+01 0.459759 1.058634 Vib (V=0) 11 0.267812D+01 0.427830 0.985114 Vib (V=0) 12 0.256426D+01 0.408961 0.941669 Vib (V=0) 13 0.255191D+01 0.406865 0.936842 Vib (V=0) 14 0.242866D+01 0.385367 0.887340 Vib (V=0) 15 0.223115D+01 0.348528 0.802516 Vib (V=0) 16 0.220380D+01 0.343173 0.790184 Vib (V=0) 17 0.184982D+01 0.267128 0.615086 Vib (V=0) 18 0.183880D+01 0.264535 0.609114 Vib (V=0) 19 0.177508D+01 0.249219 0.573848 Vib (V=0) 20 0.166407D+01 0.221171 0.509264 Vib (V=0) 21 0.166283D+01 0.220847 0.508519 Vib (V=0) 22 0.145733D+01 0.163559 0.376609 Vib (V=0) 23 0.142212D+01 0.152936 0.352149 Vib (V=0) 24 0.123164D+01 0.090482 0.208343 Vib (V=0) 25 0.118104D+01 0.072265 0.166397 Vib (V=0) 26 0.118103D+01 0.072261 0.166388 Vib (V=0) 27 0.118026D+01 0.071976 0.165731 Vib (V=0) 28 0.118003D+01 0.071893 0.165539 Vib (V=0) 29 0.116847D+01 0.067619 0.155698 Vib (V=0) 30 0.116331D+01 0.065696 0.151270 Vib (V=0) 31 0.116158D+01 0.065051 0.149785 Vib (V=0) 32 0.114900D+01 0.060319 0.138890 Vib (V=0) 33 0.114710D+01 0.059601 0.137237 Vib (V=0) 34 0.113863D+01 0.056384 0.129828 Vib (V=0) 35 0.113854D+01 0.056349 0.129748 Vib (V=0) 36 0.112330D+01 0.050496 0.116271 Vib (V=0) 37 0.110752D+01 0.044353 0.102127 Vib (V=0) 38 0.108709D+01 0.036267 0.083508 Vib (V=0) 39 0.106681D+01 0.028087 0.064674 Vib (V=0) 40 0.106675D+01 0.028062 0.064615 Vib (V=0) 41 0.105745D+01 0.024261 0.055862 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.119143D+08 7.076067 16.293246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000109998 0.000052431 0.000000608 2 6 0.000058026 -0.000052632 -0.000052926 3 6 0.000051283 0.000053244 -0.000000043 4 6 0.000053515 -0.000052109 0.000052017 5 6 0.000048426 -0.000051238 -0.000000336 6 8 -0.000022874 0.000019877 -0.000040795 7 8 -0.000021183 0.000042172 0.000000087 8 8 -0.000026441 0.000020195 0.000041460 9 8 -0.000022411 -0.000040096 0.000000020 10 15 0.000050973 0.000002488 -0.000001327 11 17 -0.000014452 -0.000010939 0.000000793 12 17 -0.000012021 0.000006883 0.000003879 13 17 -0.000010900 0.000005908 -0.000003624 14 17 0.000014395 -0.000011367 -0.000000799 15 17 0.000011876 0.000006894 -0.000004190 16 17 0.000011025 0.000005919 0.000003839 17 15 -0.000059240 0.000002367 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109998 RMS 0.000034241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00003 0.00005 0.00143 0.00161 0.00347 Eigenvalues --- 0.00442 0.00450 0.00454 0.00507 0.00508 Eigenvalues --- 0.00716 0.01279 0.01283 0.01585 0.01823 Eigenvalues --- 0.01888 0.03263 0.03329 0.04161 0.04188 Eigenvalues --- 0.04192 0.05851 0.07438 0.08066 0.08097 Eigenvalues --- 0.08267 0.08515 0.08995 0.10962 0.11435 Eigenvalues --- 0.11456 0.12907 0.20103 0.20326 0.20510 Eigenvalues --- 0.21167 0.21391 0.25020 0.41093 0.45971 Eigenvalues --- 0.46138 1.96867 1.97013 2.01374 2.11958 Angle between quadratic step and forces= 87.70 degrees. Linear search not attempted -- first point. 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0000592,-0.00000384,0.00005924,-0.00000237,-0.00000134\\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 28 minutes 15.1 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:15:55 2010.