Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/Gau-14007.inp" -scrdir="/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 14031. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=15_hexadiene_gauche1_FR.chk --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.63174 0.0486 -0.33941 C 1.66018 0.99633 0.57296 H 2.44102 -0.01645 -1.04728 H 0.87825 1.12604 1.29463 H 2.47194 1.69723 0.62095 C 0.57427 -1.02198 -0.51247 H 0.1624 -0.95803 -1.51589 H 1.07591 -1.98532 -0.45464 C -0.57416 -1.02199 0.51254 H -1.07589 -1.98528 0.45462 H -0.16228 -0.95814 1.51595 C -1.63161 0.04863 0.33957 C -1.66042 0.99599 -0.57319 H -2.44049 -0.01599 1.04793 H -2.47208 1.69701 -0.62099 H -0.8788 1.12539 -1.29526 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 6 0 1.631743 0.048597 -0.339411 2 6 0 1.660179 0.996334 0.572961 3 1 0 2.441019 -0.016451 -1.047283 4 1 0 0.878248 1.126040 1.294630 5 1 0 2.471939 1.697227 0.620947 6 6 0 0.574269 -1.021977 -0.512471 7 1 0 0.162404 -0.958034 -1.515889 8 1 0 1.075911 -1.985319 -0.454636 9 6 0 -0.574162 -1.021986 0.512539 10 1 0 -1.075890 -1.985282 0.454621 11 1 0 -0.162275 -0.958139 1.515949 12 6 0 -1.631612 0.048632 0.339565 13 6 0 -1.660416 0.995991 -0.573187 14 1 0 -2.440490 -0.015985 1.047931 15 1 0 -2.472080 1.697005 -0.620994 16 1 0 -0.878798 1.125391 -1.295256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315841 0.000000 3 H 1.077145 2.064131 0.000000 4 H 2.097315 1.071936 3.038436 0.000000 5 H 2.084754 1.073549 2.391786 1.822074 0.000000 6 C 1.514704 2.535930 2.186747 2.823472 3.504263 7 H 2.134564 3.228959 2.509633 3.571388 4.117090 8 H 2.111644 3.207426 2.468034 3.574851 4.082514 9 C 2.595763 3.011569 3.540545 2.708353 4.084679 10 H 3.478279 4.048470 4.301239 3.768898 5.116212 11 H 2.770267 2.833819 3.772807 2.339973 3.845917 12 C 3.333241 3.433439 4.302779 2.893502 4.431272 13 C 3.433732 3.512835 4.251067 3.154436 4.358216 14 H 4.302554 4.250397 5.312161 3.518395 5.220093 15 H 4.431467 4.357985 5.220747 3.901322 5.097621 16 H 2.894122 3.154884 3.519443 3.129652 3.902085 6 7 8 9 10 6 C 0.000000 7 H 1.086540 0.000000 8 H 1.087666 1.736683 0.000000 9 C 1.539331 2.158967 2.141537 0.000000 10 H 2.141553 2.543918 2.336021 1.087669 0.000000 11 H 2.158949 3.049173 2.543896 1.086535 1.736702 12 C 2.595781 2.770303 3.478274 1.514709 2.111604 13 C 3.011594 2.833650 4.048426 2.535938 3.207187 14 H 3.540571 3.773021 4.301286 2.186747 2.468255 15 H 4.084713 3.845852 5.116192 3.504269 4.082344 16 H 2.708384 2.339538 3.768826 2.823500 3.574521 11 12 13 14 15 11 H 0.000000 12 C 2.134577 0.000000 13 C 3.229170 1.315840 0.000000 14 H 2.509374 1.077145 2.064130 0.000000 15 H 4.117222 2.084753 1.073548 2.391787 0.000000 16 H 3.571747 2.097327 1.071940 3.038445 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631743 -0.048597 0.339411 2 6 0 1.660179 -0.996334 -0.572961 3 1 0 2.441019 0.016451 1.047283 4 1 0 0.878248 -1.126040 -1.294630 5 1 0 2.471939 -1.697227 -0.620947 6 6 0 0.574269 1.021977 0.512471 7 1 0 0.162404 0.958034 1.515889 8 1 0 1.075911 1.985319 0.454636 9 6 0 -0.574162 1.021986 -0.512539 10 1 0 -1.075890 1.985282 -0.454621 11 1 0 -0.162275 0.958139 -1.515949 12 6 0 -1.631612 -0.048632 -0.339565 13 6 0 -1.660416 -0.995991 0.573187 14 1 0 -2.440490 0.015985 -1.047931 15 1 0 -2.472080 -1.697005 0.620994 16 1 0 -0.878798 -1.125391 1.295256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945540 2.5969430 2.1658460 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7737472627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716133 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699412. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.65D+01 1.98D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.58D-01 2.05D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.66D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.51D-03 2.00D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.94D-04 4.53D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.04D-05 6.94D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.98D-07 1.59D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.67D-08 3.70D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-09 9.68D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.32D-11 1.03D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.70D-13 1.51D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=4699780. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 3.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 8.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-08 4.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 2.09D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 293 with 51 vectors. Isotropic polarizability for W= 0.000000 54.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17047 -11.16869 -11.16844 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09941 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76332 -0.71999 -0.65811 -0.64875 -0.59781 Alpha occ. eigenvalues -- -0.58974 -0.54559 -0.53762 -0.49749 -0.47446 Alpha occ. eigenvalues -- -0.45866 -0.36993 -0.34766 Alpha virt. eigenvalues -- 0.19443 0.19972 0.26774 0.29719 0.31371 Alpha virt. eigenvalues -- 0.32283 0.34371 0.36164 0.36916 0.38835 Alpha virt. eigenvalues -- 0.39066 0.39234 0.40767 0.51506 0.52368 Alpha virt. eigenvalues -- 0.58871 0.64706 0.85312 0.90950 0.91949 Alpha virt. eigenvalues -- 0.94944 0.99232 1.03984 1.05955 1.07818 Alpha virt. eigenvalues -- 1.09170 1.09401 1.11299 1.11752 1.15050 Alpha virt. eigenvalues -- 1.19445 1.21596 1.33702 1.33742 1.36436 Alpha virt. eigenvalues -- 1.37467 1.38139 1.40888 1.42915 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51486 1.63185 1.65940 Alpha virt. eigenvalues -- 1.70907 1.78150 1.99482 2.04430 2.26754 Alpha virt. eigenvalues -- 2.65543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255945 0.548259 0.403819 -0.049628 -0.052367 0.268234 2 C 0.548259 5.202937 -0.044982 0.396634 0.397009 -0.069827 3 H 0.403819 -0.044982 0.465889 0.002265 -0.002728 -0.042419 4 H -0.049628 0.396634 0.002265 0.455018 -0.021458 -0.002897 5 H -0.052367 0.397009 -0.002728 -0.021458 0.468712 0.002538 6 C 0.268234 -0.069827 -0.042419 -0.002897 0.002538 5.429707 7 H -0.048601 0.000871 -0.000358 0.000042 -0.000053 0.382905 8 H -0.050669 0.001059 -0.000827 0.000025 -0.000058 0.390281 9 C -0.072156 -0.003165 0.002274 -0.001322 0.000014 0.257376 10 H 0.003275 -0.000034 -0.000028 0.000094 0.000000 -0.041979 11 H -0.002274 0.002155 0.000023 0.000033 -0.000044 -0.042179 12 C 0.003955 -0.001538 -0.000068 0.001309 0.000007 -0.072152 13 C -0.001534 -0.002610 0.000024 0.001275 0.000034 -0.003165 14 H -0.000068 0.000024 0.000000 0.000027 0.000000 0.002274 15 H 0.000007 0.000034 0.000000 0.000010 0.000000 0.000014 16 H 0.001308 0.001274 0.000027 0.000021 0.000010 -0.001320 7 8 9 10 11 12 1 C -0.048601 -0.050669 -0.072156 0.003275 -0.002274 0.003955 2 C 0.000871 0.001059 -0.003165 -0.000034 0.002155 -0.001538 3 H -0.000358 -0.000827 0.002274 -0.000028 0.000023 -0.000068 4 H 0.000042 0.000025 -0.001322 0.000094 0.000033 0.001309 5 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 6 C 0.382905 0.390281 0.257376 -0.041979 -0.042179 -0.072152 7 H 0.509644 -0.028472 -0.042174 -0.001061 0.003378 -0.002277 8 H -0.028472 0.506715 -0.041979 -0.003298 -0.001062 0.003275 9 C -0.042174 -0.041979 5.429717 0.390276 0.382911 0.268228 10 H -0.001061 -0.003298 0.390276 0.506712 -0.028467 -0.050677 11 H 0.003378 -0.001062 0.382911 -0.028467 0.509631 -0.048596 12 C -0.002277 0.003275 0.268228 -0.050677 -0.048596 5.255962 13 C 0.002153 -0.000034 -0.069826 0.001057 0.000874 0.548257 14 H 0.000023 -0.000028 -0.042419 -0.000825 -0.000360 0.403818 15 H -0.000044 0.000000 0.002538 -0.000058 -0.000053 -0.052366 16 H 0.000033 0.000093 -0.002898 0.000025 0.000042 -0.049628 13 14 15 16 1 C -0.001534 -0.000068 0.000007 0.001308 2 C -0.002610 0.000024 0.000034 0.001274 3 H 0.000024 0.000000 0.000000 0.000027 4 H 0.001275 0.000027 0.000010 0.000021 5 H 0.000034 0.000000 0.000000 0.000010 6 C -0.003165 0.002274 0.000014 -0.001320 7 H 0.002153 0.000023 -0.000044 0.000033 8 H -0.000034 -0.000028 0.000000 0.000093 9 C -0.069826 -0.042419 0.002538 -0.002898 10 H 0.001057 -0.000825 -0.000058 0.000025 11 H 0.000874 -0.000360 -0.000053 0.000042 12 C 0.548257 0.403818 -0.052366 -0.049628 13 C 5.202927 -0.044982 0.397010 0.396636 14 H -0.044982 0.465886 -0.002728 0.002265 15 H 0.397010 -0.002728 0.468708 -0.021460 16 H 0.396636 0.002265 -0.021460 0.455031 Mulliken charges: 1 1 C -0.207504 2 C -0.428099 3 H 0.217090 4 H 0.218554 5 H 0.208382 6 C -0.457390 7 H 0.223990 8 H 0.224979 9 C -0.457395 10 H 0.224989 11 H 0.223989 12 C -0.207508 13 C -0.428097 14 H 0.217093 15 H 0.208386 16 H 0.218541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009586 2 C -0.001163 6 C -0.008421 9 C -0.008417 12 C 0.009585 13 C -0.001170 APT charges: 1 1 C 0.040564 2 C -0.144086 3 H -0.000887 4 H 0.050842 5 H 0.029019 6 C 0.066318 7 H -0.013738 8 H -0.028032 9 C 0.066325 10 H -0.028040 11 H -0.013734 12 C 0.040567 13 C -0.144096 14 H -0.000880 15 H 0.029027 16 H 0.050833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039676 2 C -0.064226 6 C 0.024548 9 C 0.024551 12 C 0.039687 13 C -0.064236 Electronic spatial extent (au): = 654.9238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4556 Z= -0.0002 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6927 YY= -38.4486 ZZ= -38.5023 XY= 0.0012 XZ= 2.1555 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1448 YY= 0.0992 ZZ= 0.0456 XY= 0.0012 XZ= 2.1555 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0072 YYY= 2.3600 ZZZ= 0.0002 XYY= -0.0002 XXY= -4.9956 XXZ= -0.0009 XZZ= -0.0031 YZZ= -0.5474 YYZ= -0.0012 XYZ= 3.3115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.5723 YYYY= -243.2385 ZZZZ= -130.5397 XXXY= 0.0081 XXXZ= 19.6722 YYYX= 0.0006 YYYZ= 0.0031 ZZZX= 5.0544 ZZZY= -0.0010 XXYY= -117.4526 XXZZ= -111.0397 YYZZ= -63.4210 XXYZ= 0.0024 YYXZ= -4.3256 ZZXY= 0.0029 N-N= 2.237737472627D+02 E-N=-9.858055455996D+02 KE= 2.312703612291D+02 Exact polarizability: 52.291 0.005 59.414 3.765 0.002 52.220 Approx polarizability: 40.831 0.005 51.170 4.158 0.002 49.264 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0201 -2.2455 -0.6366 -0.0010 -0.0009 -0.0009 Low frequencies --- 113.9867 137.4299 152.3309 Diagonal vibrational polarizability: 2.3444255 2.3551306 2.4445334 Diagonal vibrational hyperpolarizability: -0.0892817 -15.1352773 0.0719910 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 -- 113.9867 137.4299 152.3309 Red. masses -- 2.3684 1.7456 2.5124 Frc consts -- 0.0181 0.0194 0.0343 IR Inten -- 0.0009 0.2736 0.0493 Raman Activ -- 13.8280 7.2991 4.6636 Depolar (P) -- 0.7469 0.7500 0.7255 Depolar (U) -- 0.8551 0.8571 0.8409 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.04 -0.08 -0.08 0.09 0.14 0.08 -0.06 2 6 -0.14 -0.12 0.14 0.08 0.04 -0.02 0.17 0.00 0.03 3 1 0.17 0.23 -0.22 -0.26 -0.24 0.31 0.24 0.28 -0.18 4 1 -0.28 -0.28 0.33 0.26 0.20 -0.25 0.09 -0.20 0.15 5 1 -0.13 -0.10 0.11 0.03 -0.03 0.10 0.29 0.14 -0.03 6 6 0.02 0.05 -0.02 -0.01 0.01 -0.06 -0.01 -0.08 0.02 7 1 0.04 0.04 -0.01 -0.04 0.15 -0.06 -0.03 -0.24 0.00 8 1 0.00 0.06 -0.03 0.07 -0.03 -0.16 -0.12 -0.02 0.14 9 6 -0.02 0.05 0.02 -0.01 -0.01 -0.06 0.01 -0.08 -0.02 10 1 0.00 0.06 0.03 0.07 0.03 -0.16 0.12 -0.02 -0.14 11 1 -0.04 0.04 0.01 -0.04 -0.15 -0.06 0.03 -0.24 0.00 12 6 -0.03 0.07 0.04 -0.08 0.08 0.09 -0.14 0.08 0.06 13 6 0.14 -0.12 -0.14 0.08 -0.04 -0.02 -0.17 0.00 -0.03 14 1 -0.17 0.23 0.22 -0.26 0.24 0.31 -0.24 0.28 0.19 15 1 0.13 -0.10 -0.11 0.03 0.03 0.10 -0.29 0.14 0.03 16 1 0.28 -0.28 -0.33 0.26 -0.20 -0.25 -0.09 -0.20 -0.15 4 5 6 A A A Frequencies -- 288.8575 314.3191 530.6019 Red. masses -- 2.0343 2.5881 2.3305 Frc consts -- 0.1000 0.1507 0.3866 IR Inten -- 0.3993 0.2372 0.0563 Raman Activ -- 1.8441 1.9067 2.7127 Depolar (P) -- 0.5114 0.7500 0.7500 Depolar (U) -- 0.6767 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 0.05 0.05 0.15 -0.03 0.12 2 6 -0.11 0.06 -0.04 -0.15 0.12 -0.03 -0.04 0.08 0.02 3 1 0.05 0.04 -0.09 0.05 -0.10 0.06 0.20 -0.01 0.07 4 1 -0.21 0.05 0.07 -0.20 0.32 0.00 -0.24 0.30 0.19 5 1 -0.09 0.10 -0.19 -0.28 -0.03 -0.13 -0.15 -0.01 -0.29 6 6 -0.10 -0.07 0.11 0.12 0.12 0.00 0.07 -0.08 -0.01 7 1 -0.27 -0.30 0.02 0.15 0.28 0.02 0.13 0.14 0.02 8 1 -0.17 -0.03 0.38 0.12 0.11 -0.21 0.02 -0.07 -0.25 9 6 0.10 -0.07 -0.11 0.12 -0.12 0.00 -0.07 -0.08 0.01 10 1 0.17 -0.03 -0.38 0.12 -0.11 -0.21 -0.02 -0.07 0.25 11 1 0.27 -0.30 -0.02 0.15 -0.28 0.02 -0.13 0.14 -0.02 12 6 0.03 0.02 -0.01 0.04 -0.05 0.05 -0.15 -0.03 -0.12 13 6 0.11 0.06 0.04 -0.15 -0.12 -0.03 0.04 0.08 -0.02 14 1 -0.05 0.04 0.09 0.05 0.10 0.06 -0.20 -0.01 -0.07 15 1 0.09 0.10 0.19 -0.28 0.03 -0.13 0.15 -0.01 0.29 16 1 0.21 0.05 -0.07 -0.20 -0.32 0.00 0.24 0.30 -0.20 7 8 9 A A A Frequencies -- 589.2181 629.2750 685.6883 Red. masses -- 1.2498 1.2666 1.9514 Frc consts -- 0.2557 0.2955 0.5406 IR Inten -- 12.7625 12.0732 3.3204 Raman Activ -- 2.6968 24.5732 0.6679 Depolar (P) -- 0.7500 0.7392 0.7500 Depolar (U) -- 0.8571 0.8500 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.01 -0.09 -0.04 0.04 -0.05 0.06 -0.11 2 6 -0.02 0.01 0.03 0.01 0.01 -0.01 0.01 -0.05 -0.02 3 1 -0.08 -0.10 0.16 0.07 0.17 -0.16 -0.13 -0.15 0.00 4 1 0.06 0.24 -0.10 -0.10 -0.23 0.16 0.24 -0.10 -0.26 5 1 -0.23 -0.24 0.19 0.26 0.32 -0.23 -0.06 -0.15 0.39 6 6 0.00 -0.03 -0.05 -0.03 -0.01 0.00 0.03 0.10 0.11 7 1 -0.13 -0.33 -0.12 -0.02 0.24 0.02 0.22 0.07 0.18 8 1 -0.13 0.06 0.26 0.10 -0.08 -0.20 -0.04 0.12 -0.03 9 6 0.00 0.03 -0.05 0.03 -0.01 0.00 0.03 -0.10 0.11 10 1 -0.13 -0.06 0.26 -0.10 -0.08 0.20 -0.04 -0.12 -0.03 11 1 -0.13 0.33 -0.12 0.02 0.24 -0.02 0.22 -0.07 0.18 12 6 0.06 -0.04 -0.01 0.09 -0.04 -0.04 -0.05 -0.06 -0.11 13 6 -0.02 -0.01 0.03 -0.01 0.01 0.01 0.01 0.05 -0.02 14 1 -0.08 0.10 0.16 -0.07 0.17 0.16 -0.13 0.15 0.00 15 1 -0.23 0.24 0.19 -0.26 0.32 0.23 -0.06 0.15 0.39 16 1 0.06 -0.24 -0.10 0.11 -0.23 -0.16 0.24 0.10 -0.26 10 11 12 A A A Frequencies -- 823.2174 913.1994 1042.0033 Red. masses -- 3.3655 2.4635 1.6909 Frc consts -- 1.3438 1.2104 1.0817 IR Inten -- 0.1290 0.8103 4.9656 Raman Activ -- 15.4691 3.1792 3.7625 Depolar (P) -- 0.0886 0.7500 0.7500 Depolar (U) -- 0.1628 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.12 0.05 -0.15 0.05 -0.01 0.00 0.05 -0.04 2 6 0.05 -0.08 -0.05 -0.05 0.07 0.04 0.01 0.04 0.02 3 1 0.21 -0.17 -0.07 -0.09 0.07 -0.07 -0.10 0.13 0.07 4 1 -0.06 -0.06 0.06 0.06 -0.20 -0.03 -0.04 0.12 0.06 5 1 0.08 -0.03 -0.28 0.17 0.32 0.21 -0.17 -0.17 0.14 6 6 0.05 0.21 0.15 0.16 -0.07 -0.05 -0.03 -0.16 0.01 7 1 -0.13 0.05 0.07 0.00 -0.22 -0.12 0.32 0.13 0.16 8 1 0.16 0.16 0.37 0.24 -0.09 0.25 0.16 -0.26 -0.32 9 6 -0.05 0.21 -0.15 0.16 0.07 -0.05 -0.03 0.16 0.01 10 1 -0.16 0.16 -0.37 0.24 0.09 0.25 0.16 0.26 -0.32 11 1 0.13 0.05 -0.07 0.00 0.22 -0.12 0.32 -0.13 0.16 12 6 -0.10 -0.12 -0.05 -0.15 -0.05 -0.01 0.00 -0.05 -0.04 13 6 -0.05 -0.08 0.05 -0.05 -0.07 0.04 0.01 -0.04 0.02 14 1 -0.21 -0.17 0.07 -0.09 -0.07 -0.07 -0.10 -0.13 0.07 15 1 -0.08 -0.03 0.28 0.17 -0.32 0.21 -0.17 0.17 0.14 16 1 0.06 -0.06 -0.06 0.06 0.20 -0.03 -0.04 -0.12 0.06 13 14 15 A A A Frequencies -- 1073.2088 1097.1294 1106.9996 Red. masses -- 2.0796 1.5013 1.2497 Frc consts -- 1.4112 1.0647 0.9023 IR Inten -- 0.0659 5.9494 100.3920 Raman Activ -- 6.6798 1.6859 1.0342 Depolar (P) -- 0.6838 0.1121 0.7500 Depolar (U) -- 0.8122 0.2017 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.03 0.02 -0.02 0.01 0.01 -0.01 2 6 -0.07 0.05 0.03 0.01 0.03 -0.05 -0.05 -0.06 0.07 3 1 0.08 -0.15 -0.10 0.13 -0.10 -0.11 0.10 0.15 -0.13 4 1 0.14 -0.18 -0.14 0.03 -0.18 -0.03 0.28 0.36 -0.36 5 1 0.17 0.31 0.24 -0.14 -0.18 0.36 0.14 0.18 -0.20 6 6 0.18 -0.05 0.08 -0.04 -0.03 0.12 -0.01 -0.02 0.00 7 1 0.26 -0.18 0.10 -0.05 0.35 0.14 0.05 0.01 0.02 8 1 0.17 -0.04 0.16 -0.01 -0.06 -0.27 0.02 -0.03 -0.05 9 6 -0.18 -0.05 -0.08 0.04 -0.03 -0.12 -0.01 0.02 0.00 10 1 -0.17 -0.04 -0.16 0.01 -0.06 0.27 0.02 0.03 -0.05 11 1 -0.26 -0.18 -0.10 0.05 0.35 -0.14 0.05 -0.02 0.02 12 6 0.03 0.01 -0.01 -0.03 0.02 0.02 0.01 -0.01 -0.01 13 6 0.07 0.05 -0.03 -0.01 0.03 0.05 -0.05 0.06 0.07 14 1 -0.08 -0.15 0.10 -0.13 -0.10 0.11 0.10 -0.15 -0.13 15 1 -0.17 0.31 -0.24 0.14 -0.18 -0.36 0.14 -0.18 -0.20 16 1 -0.14 -0.18 0.14 -0.03 -0.18 0.03 0.28 -0.37 -0.36 16 17 18 A A A Frequencies -- 1116.0052 1164.8566 1173.4089 Red. masses -- 1.2549 1.1672 1.2620 Frc consts -- 0.9209 0.9331 1.0238 IR Inten -- 37.2339 2.9526 1.7535 Raman Activ -- 3.1693 0.3209 6.0514 Depolar (P) -- 0.7470 0.7500 0.7316 Depolar (U) -- 0.8552 0.8571 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 -0.04 0.05 0.06 0.05 -0.05 2 6 0.05 0.06 -0.05 0.02 0.03 -0.03 -0.03 -0.03 0.02 3 1 -0.15 -0.11 0.17 0.30 0.28 -0.36 -0.23 -0.40 0.32 4 1 -0.30 -0.32 0.39 0.09 0.04 -0.11 -0.03 -0.13 0.04 5 1 -0.12 -0.14 0.13 -0.17 -0.21 0.28 0.19 0.24 -0.17 6 6 0.03 0.01 -0.03 0.00 0.01 0.00 -0.03 0.00 0.02 7 1 0.04 -0.12 -0.03 -0.12 0.05 -0.04 0.00 0.09 0.04 8 1 0.04 0.01 0.10 0.04 -0.02 0.03 -0.10 0.03 -0.12 9 6 -0.03 0.01 0.03 0.00 -0.01 0.00 0.03 0.00 -0.02 10 1 -0.04 0.01 -0.10 0.04 0.02 0.03 0.10 0.03 0.12 11 1 -0.04 -0.12 0.03 -0.12 -0.05 -0.04 0.00 0.09 -0.04 12 6 0.02 -0.01 -0.01 -0.03 0.04 0.05 -0.06 0.05 0.05 13 6 -0.05 0.06 0.05 0.02 -0.03 -0.03 0.03 -0.03 -0.02 14 1 0.15 -0.11 -0.17 0.30 -0.28 -0.36 0.23 -0.40 -0.32 15 1 0.12 -0.14 -0.13 -0.17 0.21 0.28 -0.19 0.24 0.17 16 1 0.30 -0.32 -0.39 0.09 -0.04 -0.11 0.03 -0.13 -0.04 19 20 21 A A A Frequencies -- 1222.7088 1241.3040 1359.4727 Red. masses -- 1.4829 1.6047 1.1573 Frc consts -- 1.3062 1.4568 1.2602 IR Inten -- 2.0642 2.5869 2.5268 Raman Activ -- 2.3409 0.7336 4.9251 Depolar (P) -- 0.7500 0.7350 0.7500 Depolar (U) -- 0.8571 0.8472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.02 -0.06 0.05 -0.06 0.00 -0.05 0.04 2 6 -0.08 0.04 -0.01 0.05 -0.03 0.03 -0.01 0.02 -0.01 3 1 0.16 -0.33 -0.03 -0.22 0.18 0.11 0.06 0.04 -0.04 4 1 0.14 -0.28 -0.17 -0.10 0.27 0.13 0.01 -0.06 -0.01 5 1 0.12 0.23 0.30 -0.08 -0.16 -0.24 0.03 0.07 0.06 6 6 -0.04 -0.05 0.00 0.03 -0.03 0.10 -0.01 0.01 -0.04 7 1 -0.12 0.14 -0.03 0.19 0.06 0.18 0.49 -0.32 0.14 8 1 -0.06 -0.05 -0.12 0.29 -0.16 0.02 -0.29 0.15 -0.08 9 6 -0.04 0.05 0.00 -0.03 -0.03 -0.10 -0.01 -0.01 -0.04 10 1 -0.06 0.05 -0.12 -0.29 -0.16 -0.02 -0.29 -0.15 -0.08 11 1 -0.12 -0.14 -0.03 -0.19 0.06 -0.18 0.49 0.32 0.14 12 6 0.10 0.00 0.02 0.06 0.05 0.06 0.00 0.05 0.04 13 6 -0.08 -0.04 -0.01 -0.05 -0.03 -0.03 -0.01 -0.02 -0.01 14 1 0.16 0.33 -0.03 0.22 0.18 -0.11 0.06 -0.04 -0.04 15 1 0.12 -0.23 0.30 0.08 -0.16 0.24 0.03 -0.07 0.06 16 1 0.14 0.28 -0.17 0.10 0.27 -0.13 0.01 0.06 -0.01 22 23 24 A A A Frequencies -- 1417.8470 1476.4030 1479.1132 Red. masses -- 1.1693 1.2579 1.2605 Frc consts -- 1.3849 1.6155 1.6248 IR Inten -- 1.5400 2.3344 0.2074 Raman Activ -- 8.4758 20.2503 22.8918 Depolar (P) -- 0.7326 0.7500 0.3822 Depolar (U) -- 0.8457 0.8571 0.5531 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.05 0.01 0.04 -0.05 0.01 -0.05 2 6 -0.03 0.01 0.00 -0.05 -0.03 -0.06 0.05 0.02 0.06 3 1 -0.03 0.03 0.08 -0.22 0.49 0.31 0.18 -0.45 -0.27 4 1 0.03 -0.04 -0.05 0.09 -0.25 -0.18 -0.08 0.24 0.16 5 1 0.02 0.06 0.11 -0.01 0.00 -0.01 0.00 -0.01 -0.01 6 6 -0.03 -0.01 -0.04 0.01 0.00 0.00 0.02 -0.01 -0.02 7 1 -0.21 0.09 -0.11 -0.01 0.04 0.00 -0.25 0.06 -0.13 8 1 0.54 -0.29 0.17 0.03 0.00 0.06 0.04 -0.02 0.01 9 6 0.03 -0.01 0.04 0.01 0.00 0.00 -0.02 -0.01 0.02 10 1 -0.54 -0.29 -0.17 0.03 0.00 0.06 -0.04 -0.02 -0.01 11 1 0.21 0.09 0.11 -0.01 -0.04 0.00 0.25 0.06 0.13 12 6 -0.06 0.00 0.01 0.05 -0.01 0.04 0.05 0.01 0.05 13 6 0.03 0.01 0.00 -0.05 0.03 -0.06 -0.05 0.02 -0.06 14 1 0.03 0.03 -0.08 -0.22 -0.49 0.31 -0.18 -0.45 0.27 15 1 -0.02 0.06 -0.11 -0.01 0.00 -0.01 0.00 -0.01 0.01 16 1 -0.03 -0.04 0.05 0.09 0.25 -0.18 0.08 0.24 -0.16 25 26 27 A A A Frequencies -- 1509.3861 1532.4776 1609.1447 Red. masses -- 1.4409 1.3724 1.2071 Frc consts -- 1.9341 1.8990 1.8415 IR Inten -- 1.5745 5.4494 0.4517 Raman Activ -- 10.7547 3.6459 26.3702 Depolar (P) -- 0.1667 0.7500 0.7500 Depolar (U) -- 0.2858 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.03 0.01 0.00 0.03 -0.07 -0.05 2 6 0.00 0.03 0.03 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 1 0.13 -0.20 -0.12 -0.04 0.05 0.00 -0.11 0.17 0.08 4 1 -0.03 0.08 0.06 -0.01 0.01 0.01 -0.19 0.31 0.14 5 1 0.03 0.06 0.08 -0.01 -0.03 -0.05 0.19 0.22 0.36 6 6 -0.12 0.04 -0.02 0.09 -0.08 0.04 0.00 0.03 0.03 7 1 0.52 -0.20 0.23 -0.22 0.13 -0.08 -0.13 -0.15 -0.05 8 1 0.13 -0.09 0.01 -0.54 0.23 -0.25 0.04 -0.01 -0.19 9 6 0.12 0.04 0.02 0.09 0.08 0.04 0.00 -0.03 0.03 10 1 -0.13 -0.09 -0.01 -0.54 -0.23 -0.25 0.04 0.01 -0.19 11 1 -0.52 -0.20 -0.23 -0.22 -0.13 -0.08 -0.13 0.15 -0.05 12 6 -0.01 -0.03 0.01 -0.03 -0.01 0.00 0.03 0.07 -0.05 13 6 0.00 0.03 -0.03 0.01 0.01 -0.01 -0.01 0.01 -0.01 14 1 -0.13 -0.20 0.12 -0.04 -0.05 0.00 -0.11 -0.17 0.08 15 1 -0.03 0.06 -0.08 -0.01 0.03 -0.05 0.19 -0.22 0.36 16 1 0.03 0.08 -0.06 -0.01 -0.01 0.01 -0.19 -0.31 0.14 28 29 30 A A A Frequencies -- 1618.8671 1647.2072 1657.5843 Red. masses -- 1.1635 1.0963 1.0710 Frc consts -- 1.7966 1.7526 1.7337 IR Inten -- 2.3722 4.8485 17.6508 Raman Activ -- 5.4556 17.6845 14.3550 Depolar (P) -- 0.3488 0.4994 0.7500 Depolar (U) -- 0.5172 0.6661 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.01 2 6 0.01 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 3 1 0.10 -0.16 -0.07 -0.03 0.05 0.02 -0.02 0.03 0.01 4 1 0.21 -0.34 -0.16 -0.01 0.04 0.01 -0.09 0.16 0.06 5 1 -0.21 -0.23 -0.38 0.02 0.03 0.04 0.09 0.09 0.15 6 6 -0.01 0.00 -0.01 0.01 0.04 0.04 0.00 -0.03 -0.04 7 1 0.03 -0.10 -0.01 -0.18 -0.46 -0.09 0.16 0.42 0.08 8 1 0.11 -0.07 -0.04 0.12 -0.06 -0.47 -0.14 0.09 0.43 9 6 0.01 0.00 0.01 -0.01 0.04 -0.04 0.00 0.03 -0.04 10 1 -0.11 -0.07 0.04 -0.12 -0.06 0.47 -0.14 -0.09 0.43 11 1 -0.03 -0.10 0.01 0.18 -0.46 0.09 0.16 -0.42 0.08 12 6 0.02 0.06 -0.04 -0.01 -0.01 0.01 0.01 0.02 -0.01 13 6 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.01 -0.01 14 1 -0.10 -0.16 0.07 0.03 0.05 -0.02 -0.02 -0.03 0.01 15 1 0.21 -0.23 0.38 -0.02 0.03 -0.04 0.09 -0.09 0.15 16 1 -0.21 -0.34 0.16 0.01 0.04 -0.01 -0.09 -0.16 0.06 31 32 33 A A A Frequencies -- 1859.0945 1862.4364 3178.7504 Red. masses -- 3.9113 3.8591 1.0647 Frc consts -- 7.9648 7.8868 6.3388 IR Inten -- 8.2315 7.0469 13.9938 Raman Activ -- 6.0646 20.0377 39.5023 Depolar (P) -- 0.7500 0.0008 0.7500 Depolar (U) -- 0.8571 0.0015 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.20 -0.17 -0.04 0.20 0.17 0.00 0.00 0.00 2 6 -0.01 0.18 0.17 0.01 -0.18 -0.16 0.00 0.00 0.00 3 1 -0.21 0.19 0.02 0.21 -0.19 -0.02 0.03 0.00 0.03 4 1 0.28 -0.25 -0.02 -0.27 0.26 0.02 0.00 0.00 0.00 5 1 -0.25 -0.02 -0.22 0.24 0.02 0.21 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.00 -0.01 -0.02 0.02 0.05 0.02 7 1 -0.06 0.12 0.00 0.05 -0.13 -0.01 0.11 0.03 -0.24 8 1 -0.08 0.07 0.08 0.14 -0.09 -0.03 -0.30 -0.58 0.05 9 6 0.00 -0.02 0.01 0.00 -0.01 0.02 0.02 -0.05 0.02 10 1 -0.08 -0.07 0.08 -0.14 -0.09 0.03 -0.30 0.58 0.05 11 1 -0.06 -0.12 0.00 -0.05 -0.13 0.01 0.11 -0.03 -0.24 12 6 0.04 0.20 -0.17 0.04 0.20 -0.17 0.00 0.00 0.00 13 6 -0.01 -0.18 0.17 -0.01 -0.18 0.16 0.00 0.00 0.00 14 1 -0.21 -0.19 0.02 -0.21 -0.19 0.02 0.03 0.00 0.03 15 1 -0.25 0.02 -0.22 -0.24 0.02 -0.21 0.00 0.00 0.00 16 1 0.28 0.25 -0.02 0.27 0.26 -0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3192.3168 3206.8678 3220.3087 Red. masses -- 1.0588 1.1005 1.0949 Frc consts -- 6.3571 6.6680 6.6901 IR Inten -- 31.1759 14.4243 36.8927 Raman Activ -- 194.1320 134.5190 20.7040 Depolar (P) -- 0.0986 0.7390 0.7500 Depolar (U) -- 0.1795 0.8499 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.00 -0.02 4 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.03 0.03 0.04 -0.04 0.03 0.02 -0.05 7 1 -0.20 -0.05 0.45 -0.19 -0.02 0.47 -0.25 -0.04 0.61 8 1 0.23 0.44 -0.04 -0.22 -0.44 0.02 -0.11 -0.23 0.00 9 6 0.00 -0.03 0.03 -0.03 0.04 0.04 0.03 -0.02 -0.05 10 1 -0.23 0.44 0.04 0.22 -0.44 -0.02 -0.11 0.23 0.00 11 1 0.19 -0.05 -0.45 0.19 -0.02 -0.46 -0.25 0.04 0.61 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.01 0.04 0.00 0.00 0.00 -0.02 0.00 -0.02 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 3299.6532 3300.3382 3329.3582 Red. masses -- 1.0812 1.0812 1.0724 Frc consts -- 6.9356 6.9387 7.0038 IR Inten -- 39.3485 1.9949 13.4437 Raman Activ -- 15.4143 109.4433 30.8048 Depolar (P) -- 0.7500 0.4907 0.7495 Depolar (U) -- 0.8571 0.6583 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 -0.04 0.00 -0.04 -0.01 -0.01 -0.02 2 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.04 0.03 3 1 0.49 0.04 0.43 0.49 0.04 0.43 0.18 0.02 0.16 4 1 0.07 0.01 0.06 0.07 0.01 0.06 -0.31 -0.04 -0.28 5 1 -0.18 0.16 0.01 -0.19 0.16 0.01 0.39 -0.33 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.03 -0.01 0.00 0.03 0.00 0.00 0.01 8 1 0.01 0.02 0.00 0.02 0.03 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.01 12 6 -0.04 0.00 -0.04 0.04 0.00 0.04 -0.01 0.01 -0.02 13 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.03 14 1 0.49 -0.04 0.43 -0.49 0.04 -0.43 0.18 -0.02 0.16 15 1 -0.18 -0.15 0.01 0.19 0.16 -0.01 0.40 0.34 -0.02 16 1 0.07 -0.01 0.06 -0.07 0.01 -0.06 -0.31 0.04 -0.28 40 41 42 A A A Frequencies -- 3329.5764 3401.1525 3402.1746 Red. masses -- 1.0723 1.1129 1.1125 Frc consts -- 7.0036 7.5847 7.5866 IR Inten -- 6.0607 31.3632 3.9897 Raman Activ -- 233.0357 48.8775 40.4268 Depolar (P) -- 0.0758 0.7500 0.6737 Depolar (U) -- 0.1410 0.8571 0.8051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 -0.04 -0.03 0.06 -0.02 0.03 -0.06 0.02 -0.03 3 1 -0.18 -0.02 -0.16 -0.05 -0.01 -0.05 0.06 0.01 0.05 4 1 0.31 0.04 0.28 -0.40 -0.07 -0.38 0.41 0.07 0.39 5 1 -0.39 0.33 0.02 -0.31 0.27 0.02 0.32 -0.28 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 12 6 -0.01 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 13 6 -0.01 -0.04 0.03 0.06 0.02 0.03 0.06 0.02 0.03 14 1 0.18 -0.02 0.16 -0.05 0.01 -0.05 -0.06 0.01 -0.05 15 1 0.39 0.33 -0.02 -0.32 -0.28 0.02 -0.31 -0.27 0.02 16 1 -0.31 0.04 -0.28 -0.41 0.07 -0.39 -0.40 0.07 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 340.86747 694.94833 833.27309 X 0.99996 0.00001 0.00892 Y -0.00001 1.00000 0.00001 Z -0.00892 -0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25410 0.12463 0.10394 Rotational constants (GHZ): 5.29455 2.59694 2.16585 Zero-point vibrational energy 402575.0 (Joules/Mol) 96.21773 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 164.00 197.73 219.17 415.60 452.23 (Kelvin) 763.42 847.75 905.39 986.55 1184.42 1313.89 1499.21 1544.11 1578.52 1592.72 1605.68 1675.97 1688.27 1759.20 1785.96 1955.98 2039.96 2124.21 2128.11 2171.67 2204.89 2315.20 2329.19 2369.96 2384.89 2674.82 2679.63 4573.51 4593.03 4613.96 4633.30 4747.46 4748.44 4790.20 4790.51 4893.49 4894.96 Zero-point correction= 0.153333 (Hartree/Particle) Thermal correction to Energy= 0.160018 Thermal correction to Enthalpy= 0.160962 Thermal correction to Gibbs Free Energy= 0.122890 Sum of electronic and zero-point Energies= -231.534383 Sum of electronic and thermal Energies= -231.527698 Sum of electronic and thermal Enthalpies= -231.526754 Sum of electronic and thermal Free Energies= -231.564826 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.413 23.248 80.129 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.781 Vibrational 98.635 17.287 14.218 Vibration 1 0.607 1.938 3.200 Vibration 2 0.614 1.916 2.839 Vibration 3 0.619 1.900 2.643 Vibration 4 0.685 1.694 1.481 Vibration 5 0.702 1.646 1.339 Vibration 6 0.886 1.182 0.586 Vibration 7 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.298139D-56 -56.525581 -130.154959 Total V=0 0.100558D+15 14.002419 32.241760 Vib (Bot) 0.641376D-69 -69.192887 -159.322510 Vib (Bot) 1 0.179526D+01 0.254126 0.585148 Vib (Bot) 2 0.148058D+01 0.170431 0.392431 Vib (Bot) 3 0.133021D+01 0.123919 0.285335 Vib (Bot) 4 0.662445D+00 -0.178850 -0.411817 Vib (Bot) 5 0.600080D+00 -0.221791 -0.510692 Vib (Bot) 6 0.301241D+00 -0.521085 -1.199843 Vib (Bot) 7 0.256226D+00 -0.591376 -1.361695 Vib (V=0) 0.216328D+02 1.335112 3.074209 Vib (V=0) 1 0.236358D+01 0.373571 0.860179 Vib (V=0) 2 0.206272D+01 0.314441 0.724027 Vib (V=0) 3 0.192107D+01 0.283544 0.652884 Vib (V=0) 4 0.132996D+01 0.123839 0.285149 Vib (V=0) 5 0.128109D+01 0.107578 0.247708 Vib (V=0) 6 0.108373D+01 0.034923 0.080413 Vib (V=0) 7 0.106183D+01 0.026055 0.059993 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.159041D+06 5.201509 11.976917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046480 0.000040018 0.000025095 2 6 -0.000008126 -0.000025258 -0.000033866 3 1 -0.000005865 -0.000003204 -0.000010174 4 1 0.000004219 0.000005694 0.000011008 5 1 0.000001993 0.000009874 0.000008897 6 6 -0.000037852 -0.000047435 0.000002605 7 1 0.000014855 0.000003644 0.000010199 8 1 0.000010089 0.000014775 -0.000011061 9 6 0.000027995 -0.000046782 -0.000010530 10 1 -0.000004499 0.000011464 0.000013650 11 1 -0.000015475 0.000005831 -0.000009007 12 6 -0.000038022 0.000047368 -0.000017436 13 6 0.000017789 -0.000013948 0.000042343 14 1 0.000000764 -0.000008648 0.000004270 15 1 -0.000006101 0.000006758 -0.000012252 16 1 -0.000008246 -0.000000152 -0.000013742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047435 RMS 0.000021345 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 --- 0.00109 0.00123 0.00241 0.00691 0.00958 Eigenvalues --- 0.01997 0.02189 0.03130 0.03651 0.05933 Eigenvalues --- 0.05984 0.06239 0.06439 0.06753 0.07722 Eigenvalues --- 0.08172 0.09257 0.10523 0.12442 0.13988 Eigenvalues --- 0.14362 0.14732 0.19938 0.20802 0.20881 Eigenvalues --- 0.24540 0.27527 0.28152 0.35866 0.45046 Eigenvalues --- 0.52223 0.63821 0.74189 0.80724 0.81881 Eigenvalues --- 0.85816 0.88223 0.93670 1.05208 1.06319 Eigenvalues --- 1.70404 1.70421 Angle between quadratic step and forces= 82.04 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000002 0.000000 -0.000003 -0.000014 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.08355 0.00005 0.00000 -0.00008 -0.00007 3.08347 Y1 0.09184 0.00004 0.00000 0.00032 0.00030 0.09213 Z1 -0.64139 0.00003 0.00000 -0.00015 -0.00011 -0.64150 X2 3.13728 -0.00001 0.00000 0.00050 0.00049 3.13777 Y2 1.88280 -0.00003 0.00000 -0.00028 -0.00031 1.88249 Z2 1.08274 -0.00003 0.00000 0.00040 0.00044 1.08318 X3 4.61286 -0.00001 0.00000 -0.00100 -0.00098 4.61188 Y3 -0.03109 0.00000 0.00000 0.00110 0.00107 -0.03002 Z3 -1.97908 -0.00001 0.00000 -0.00128 -0.00121 -1.98029 X4 1.65965 0.00000 0.00000 0.00137 0.00135 1.66100 Y4 2.12791 0.00001 0.00000 -0.00112 -0.00114 2.12677 Z4 2.44650 0.00001 0.00000 0.00153 0.00155 2.44804 X5 4.67129 0.00000 0.00000 0.00018 0.00019 4.67147 Y5 3.20729 0.00001 0.00000 0.00014 0.00011 3.20740 Z5 1.17342 0.00001 0.00000 0.00005 0.00012 1.17354 X6 1.08521 -0.00004 0.00000 0.00004 0.00004 1.08525 Y6 -1.93126 -0.00005 0.00000 -0.00012 -0.00013 -1.93138 Z6 -0.96843 0.00000 0.00000 0.00019 0.00021 -0.96822 X7 0.30690 0.00001 0.00000 0.00029 0.00032 0.30722 Y7 -1.81042 0.00000 0.00000 -0.00033 -0.00034 -1.81076 Z7 -2.86462 0.00001 0.00000 0.00012 0.00012 -2.86449 X8 2.03318 0.00001 0.00000 0.00045 0.00044 2.03362 Y8 -3.75171 0.00001 0.00000 0.00013 0.00012 -3.75159 Z8 -0.85914 -0.00001 0.00000 0.00032 0.00035 -0.85879 X9 -1.08501 0.00003 0.00000 -0.00010 -0.00013 -1.08514 Y9 -1.93127 -0.00005 0.00000 -0.00003 -0.00002 -1.93130 Z9 0.96856 -0.00001 0.00000 -0.00001 -0.00003 0.96853 X10 -2.03314 0.00000 0.00000 -0.00021 -0.00025 -2.03339 Y10 -3.75164 0.00001 0.00000 0.00005 0.00006 -3.75158 Z10 0.85911 0.00001 0.00000 0.00030 0.00027 0.85938 X11 -0.30666 -0.00002 0.00000 -0.00040 -0.00045 -0.30711 Y11 -1.81062 0.00001 0.00000 0.00029 0.00029 -1.81033 Z11 2.86473 -0.00001 0.00000 0.00005 0.00005 2.86478 X12 -3.08330 -0.00004 0.00000 -0.00017 -0.00018 -3.08348 Y12 0.09190 0.00005 0.00000 0.00012 0.00014 0.09204 Z12 0.64168 -0.00002 0.00000 -0.00016 -0.00020 0.64149 X13 -3.13773 0.00002 0.00000 -0.00019 -0.00017 -3.13790 Y13 1.88215 -0.00001 0.00000 -0.00004 -0.00002 1.88213 Z13 -1.08317 0.00004 0.00000 -0.00027 -0.00031 -1.08348 X14 -4.61186 0.00000 0.00000 0.00000 -0.00003 -4.61188 Y14 -0.03021 -0.00001 0.00000 0.00019 0.00022 -0.02999 Z14 1.98030 0.00000 0.00000 0.00006 -0.00001 1.98030 X15 -4.67155 -0.00001 0.00000 -0.00016 -0.00012 -4.67168 Y15 3.20687 0.00001 0.00000 0.00002 0.00005 3.20692 Z15 -1.17351 -0.00001 0.00000 -0.00047 -0.00054 -1.17404 X16 -1.66069 -0.00001 0.00000 -0.00049 -0.00045 -1.66114 Y16 2.12668 0.00000 0.00000 -0.00041 -0.00040 2.12628 Z16 -2.44768 -0.00001 0.00000 -0.00068 -0.00070 -2.44838 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-3.594749D-08 Optimization completed. -- Stationary point found. 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00000676,0.00001225,0.00000825,0.00000015,0.00001374\\\@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 1 minutes 0.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 14:19:38 2014.