Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1192. 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: EM64W-G09RevD.01 13-Apr-2013 03-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt_FREQ.chk Default route: MaxDisk=10GB --------------------------------- # 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 1.69718 0.13561 -0.28694 C 0.65962 0.91639 0.48219 H 1.95632 0.54013 -1.25113 C -0.70285 0.9582 -0.26265 H 0.5151 0.48277 1.46469 H 1.00999 1.93636 0.61599 C -1.35248 -0.40204 -0.31751 H -1.36278 1.65958 0.23582 H -0.53595 1.32627 -1.27189 H -0.77315 -1.17388 -0.79122 C 2.27565 -0.96994 0.13285 H 3.00748 -1.48613 -0.45898 H 2.04264 -1.40296 1.08819 C -2.53758 -0.68356 0.18154 H -3.14233 0.0611 0.66624 H -2.95451 -1.67119 0.12537 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 1.697183 0.135609 -0.286942 2 6 0 0.659618 0.916393 0.482193 3 1 0 1.956317 0.540127 -1.251133 4 6 0 -0.702852 0.958200 -0.262649 5 1 0 0.515104 0.482774 1.464691 6 1 0 1.009989 1.936357 0.615986 7 6 0 -1.352484 -0.402042 -0.317512 8 1 0 -1.362782 1.659581 0.235824 9 1 0 -0.535954 1.326269 -1.271886 10 1 0 -0.773148 -1.173881 -0.791215 11 6 0 2.275647 -0.969940 0.132854 12 1 0 3.007477 -1.486133 -0.458982 13 1 0 2.042636 -1.402957 1.088189 14 6 0 -2.537579 -0.683563 0.181542 15 1 0 -3.142326 0.061101 0.666242 16 1 0 -2.954510 -1.671185 0.125366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509216 0.000000 3 H 1.077242 2.197140 0.000000 4 C 2.537206 1.553339 2.867589 0.000000 5 H 2.141507 1.083611 3.075075 2.166368 0.000000 6 H 2.128429 1.086732 2.516173 2.159309 1.754456 7 C 3.096849 2.535025 3.564757 1.508406 2.728925 8 H 3.458202 2.168670 3.805343 1.084398 2.534057 9 H 2.715637 2.161986 2.613401 1.087147 3.050420 10 H 2.841054 2.836130 3.255661 2.197747 3.081105 11 C 1.316468 2.508354 2.073088 3.570098 2.642665 12 H 2.092012 3.488608 2.416231 4.447455 3.713359 13 H 2.092250 2.767554 3.042278 3.864910 2.455828 14 C 4.338632 3.587801 4.872892 2.501782 3.510796 15 H 4.933048 3.901304 5.468268 2.760192 3.767243 16 H 5.007270 4.459238 5.558855 3.483416 4.297854 6 7 8 9 10 6 H 0.000000 7 C 3.452652 0.000000 8 H 2.418919 2.134614 0.000000 9 H 2.515195 2.136495 1.751551 0.000000 10 H 3.851412 1.075063 3.070991 2.556962 0.000000 11 C 3.206535 3.699821 4.490340 3.892425 3.192279 12 H 4.105965 4.494945 5.429313 4.596338 3.808019 13 H 3.527089 3.808499 4.658598 4.434834 3.393122 14 C 4.431474 1.316343 2.621720 3.187221 2.073616 15 H 4.556405 2.094232 2.430468 3.485709 3.043414 16 H 5.382594 2.091256 3.693210 4.097128 2.417803 11 12 13 14 15 11 C 0.000000 12 H 1.073452 0.000000 13 H 1.074459 1.825260 0.000000 14 C 4.821984 5.639329 4.724183 0.000000 15 H 5.540937 6.440508 5.404196 1.074792 0.000000 16 H 5.276963 5.993413 5.096120 1.073492 1.824455 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 1.697183 0.135609 -0.286942 2 6 0 0.659618 0.916393 0.482193 3 1 0 1.956317 0.540127 -1.251133 4 6 0 -0.702852 0.958200 -0.262649 5 1 0 0.515104 0.482774 1.464691 6 1 0 1.009989 1.936357 0.615986 7 6 0 -1.352484 -0.402042 -0.317512 8 1 0 -1.362782 1.659581 0.235824 9 1 0 -0.535954 1.326269 -1.271886 10 1 0 -0.773148 -1.173881 -0.791215 11 6 0 2.275647 -0.969940 0.132854 12 1 0 3.007477 -1.486133 -0.458982 13 1 0 2.042636 -1.402957 1.088189 14 6 0 -2.537579 -0.683563 0.181542 15 1 0 -3.142326 0.061101 0.666242 16 1 0 -2.954510 -1.671185 0.125366 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0064394 1.9303759 1.6596919 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 217.6638634878 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= 9.80D-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=4722955. 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) = -231.692661201 A.U. after 12 cycles NFock= 12 Conv=0.27D-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=4698398. 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= 1.69D+01 2.05D+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= 8.39D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.61D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.19D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.47D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.27D-11 8.57D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-13 1.40D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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= 1.73D+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=4698766. 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= 4.28D-02 4.67D-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= 1.26D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-08 4.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-10 2.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 1.57D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-15 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 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 -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15413 -1.09975 -1.04993 -0.97706 -0.86555 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59745 -0.54804 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30100 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36382 0.37589 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43550 0.50525 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60599 0.86675 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95007 0.96971 1.01302 1.02702 1.04081 Alpha virt. eigenvalues -- 1.08680 1.10362 1.11571 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34970 1.38374 1.40006 1.40320 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53733 1.59665 1.63877 1.66017 Alpha virt. eigenvalues -- 1.73927 1.77060 2.01315 2.08158 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288857 0.270157 0.397761 -0.091444 -0.048848 -0.048697 2 C 0.270157 5.455941 -0.040638 0.248872 0.388727 0.386846 3 H 0.397761 -0.040638 0.460410 0.000040 0.002209 -0.000657 4 C -0.091444 0.248872 0.000040 5.462570 -0.041352 -0.044833 5 H -0.048848 0.388727 0.002209 -0.041352 0.489421 -0.021921 6 H -0.048697 0.386846 -0.000657 -0.044833 -0.021921 0.503856 7 C -0.000164 -0.090471 0.000154 0.265663 -0.000313 0.004085 8 H 0.003524 -0.037509 -0.000038 0.393964 -0.000745 -0.002191 9 H -0.001451 -0.048713 0.001976 0.383740 0.003157 -0.000457 10 H 0.004255 -0.001723 0.000078 -0.039518 0.000338 0.000020 11 C 0.541979 -0.078901 -0.041056 0.000612 0.001848 0.001062 12 H -0.051581 0.002579 -0.002096 -0.000071 0.000054 -0.000063 13 H -0.054377 -0.001786 0.002299 0.000001 0.002247 0.000055 14 C 0.000198 0.000539 0.000000 -0.080382 0.000865 -0.000026 15 H -0.000001 0.000012 0.000000 -0.001839 0.000046 -0.000001 16 H 0.000001 -0.000070 0.000000 0.002671 -0.000011 0.000001 7 8 9 10 11 12 1 C -0.000164 0.003524 -0.001451 0.004255 0.541979 -0.051581 2 C -0.090471 -0.037509 -0.048713 -0.001723 -0.078901 0.002579 3 H 0.000154 -0.000038 0.001976 0.000078 -0.041056 -0.002096 4 C 0.265663 0.393964 0.383740 -0.039518 0.000612 -0.000071 5 H -0.000313 -0.000745 0.003157 0.000338 0.001848 0.000054 6 H 0.004085 -0.002191 -0.000457 0.000020 0.001062 -0.000063 7 C 5.290711 -0.050606 -0.048357 0.394994 0.000112 0.000002 8 H -0.050606 0.491688 -0.023291 0.002172 -0.000048 0.000001 9 H -0.048357 -0.023291 0.514256 -0.000050 0.000180 0.000000 10 H 0.394994 0.002172 -0.000050 0.441863 0.001672 0.000035 11 C 0.000112 -0.000048 0.000180 0.001672 5.195646 0.395995 12 H 0.000002 0.000001 0.000000 0.000035 0.395995 0.466348 13 H 0.000067 0.000000 0.000006 0.000050 0.399409 -0.021368 14 C 0.544552 0.001972 0.000667 -0.038970 0.000054 0.000000 15 H -0.054814 0.002396 0.000083 0.002189 0.000000 0.000000 16 H -0.051773 0.000058 -0.000066 -0.001940 0.000000 0.000000 13 14 15 16 1 C -0.054377 0.000198 -0.000001 0.000001 2 C -0.001786 0.000539 0.000012 -0.000070 3 H 0.002299 0.000000 0.000000 0.000000 4 C 0.000001 -0.080382 -0.001839 0.002671 5 H 0.002247 0.000865 0.000046 -0.000011 6 H 0.000055 -0.000026 -0.000001 0.000001 7 C 0.000067 0.544552 -0.054814 -0.051773 8 H 0.000000 0.001972 0.002396 0.000058 9 H 0.000006 0.000667 0.000083 -0.000066 10 H 0.000050 -0.038970 0.002189 -0.001940 11 C 0.399409 0.000054 0.000000 0.000000 12 H -0.021368 0.000000 0.000000 0.000000 13 H 0.464943 0.000004 0.000000 0.000000 14 C 0.000004 5.195756 0.399796 0.396774 15 H 0.000000 0.399796 0.472533 -0.021971 16 H 0.000000 0.396774 -0.021971 0.467851 Mulliken charges: 1 1 C -0.210168 2 C -0.453861 3 H 0.219558 4 C -0.458693 5 H 0.224277 6 H 0.222921 7 C -0.203841 8 H 0.218654 9 H 0.218318 10 H 0.234535 11 C -0.418565 12 H 0.210165 13 H 0.208453 14 C -0.421799 15 H 0.201572 16 H 0.208475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009390 2 C -0.006664 4 C -0.021721 7 C 0.030694 11 C 0.000053 14 C -0.011751 APT charges: 1 1 C 0.018977 2 C 0.086266 3 H 0.013684 4 C 0.099771 5 H -0.016447 6 H -0.042547 7 C 0.001371 8 H -0.034456 9 H -0.025656 10 H 0.031146 11 C -0.136703 12 H 0.033866 13 H 0.039320 14 C -0.131006 15 H 0.032017 16 H 0.030398 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032661 2 C 0.027272 4 C 0.039659 7 C 0.032517 11 C -0.063517 14 C -0.068591 Electronic spatial extent (au): = 772.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1585 Y= 0.2968 Z= -0.0519 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0499 YY= -37.4368 ZZ= -39.2189 XY= -0.8884 XZ= -2.1032 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1481 YY= 1.4651 ZZ= -0.3171 XY= -0.8884 XZ= -2.1032 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7431 YYY= -0.4744 ZZZ= -0.0855 XYY= -0.1289 XXY= -4.9239 XXZ= 1.0500 XZZ= 3.9991 YZZ= 0.8144 YYZ= 0.1316 XYZ= -1.8115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7700 YYYY= -212.9217 ZZZZ= -90.0199 XXXY= -11.2024 XXXZ= -30.3140 YYYX= 2.8035 YYYZ= 1.4206 ZZZX= -2.5834 ZZZY= -2.9675 XXYY= -148.5194 XXZZ= -145.8607 YYZZ= -50.9629 XXYZ= 1.3016 YYXZ= 0.0230 ZZXY= -3.3486 N-N= 2.176638634878D+02 E-N=-9.735444674686D+02 KE= 2.312809290132D+02 Exact polarizability: 68.878 -5.309 58.978 -9.060 -4.002 42.501 Approx polarizability: 51.604 -4.498 51.037 -8.493 -4.411 39.060 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 --- -2.5849 -0.0009 -0.0008 -0.0004 1.4391 2.1443 Low frequencies --- 74.6202 105.0151 130.5656 Diagonal vibrational polarizability: 3.2425520 1.3601615 2.8286333 Diagonal vibrational hyperpolarizability: 57.9980618 -10.6356432 9.6839905 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 -- 74.6201 105.0151 130.5656 Red. masses -- 2.7464 2.1151 2.2091 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0184 0.0501 0.0858 Raman Activ -- 13.1383 6.6578 3.8121 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8489 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 0.07 0.12 0.04 0.08 0.07 0.08 2 6 0.02 -0.06 0.01 0.02 0.07 0.02 -0.08 -0.11 0.05 3 1 -0.14 -0.07 -0.11 0.28 0.28 0.17 0.22 0.27 0.19 4 6 0.00 -0.07 0.06 0.04 -0.06 -0.03 0.02 -0.06 -0.14 5 1 0.08 -0.08 0.01 0.02 0.08 0.02 -0.20 -0.27 -0.04 6 1 0.01 -0.06 0.01 -0.06 0.10 0.00 -0.15 -0.11 0.25 7 6 -0.06 -0.05 0.13 0.07 -0.08 0.13 -0.09 -0.01 -0.08 8 1 0.03 -0.02 0.03 0.00 -0.01 -0.15 0.02 0.03 -0.28 9 1 -0.02 -0.13 0.03 0.06 -0.19 -0.07 0.17 -0.16 -0.15 10 1 0.02 -0.15 0.39 0.17 -0.17 0.40 -0.21 -0.06 -0.16 11 6 0.21 0.09 -0.02 -0.15 -0.05 -0.10 0.08 0.03 -0.04 12 1 0.21 0.13 -0.06 -0.13 -0.03 -0.09 0.21 0.19 -0.02 13 1 0.38 0.14 0.05 -0.37 -0.22 -0.23 -0.04 -0.17 -0.16 14 6 -0.20 0.10 -0.12 -0.03 0.01 -0.05 -0.02 0.08 0.13 15 1 -0.28 0.22 -0.39 -0.14 0.10 -0.32 0.12 0.14 0.22 16 1 -0.25 0.12 -0.08 -0.01 -0.01 0.07 -0.11 0.12 0.21 4 5 6 A A A Frequencies -- 290.6864 381.5553 447.0352 Red. masses -- 2.0314 1.9931 1.9659 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1897 3.6260 0.7324 Raman Activ -- 3.0722 8.9753 3.4549 Depolar (P) -- 0.7090 0.6859 0.1197 Depolar (U) -- 0.8297 0.8137 0.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 -0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 2 6 0.09 0.04 -0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 3 1 0.42 0.12 0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 4 6 -0.04 -0.05 0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 5 1 0.21 0.13 -0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 6 1 0.01 0.08 -0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 7 6 -0.11 -0.02 -0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 8 1 0.03 -0.13 0.29 0.03 0.20 0.02 0.02 0.16 -0.22 9 1 -0.23 0.09 0.11 -0.11 0.12 -0.06 0.12 -0.15 -0.10 10 1 -0.24 0.03 -0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 11 6 0.00 -0.01 0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 12 1 0.11 -0.04 0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 13 1 -0.27 -0.04 -0.03 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 14 6 -0.10 -0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 15 1 0.02 -0.08 0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 16 1 -0.20 0.03 -0.20 0.30 -0.24 0.10 0.04 -0.12 -0.14 7 8 9 A A A Frequencies -- 505.4355 678.9739 761.6136 Red. masses -- 1.8144 1.4514 1.4997 Frc consts -- 0.2731 0.3942 0.5125 IR Inten -- 0.5870 6.3186 20.0098 Raman Activ -- 4.3110 8.3079 10.2175 Depolar (P) -- 0.7498 0.5481 0.7500 Depolar (U) -- 0.8570 0.7081 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.11 0.05 0.03 0.09 0.03 0.03 2 6 0.09 -0.03 0.06 0.05 0.02 0.03 -0.06 0.02 -0.05 3 1 -0.13 -0.04 -0.16 -0.12 -0.15 -0.11 -0.03 -0.14 -0.07 4 6 0.12 -0.01 -0.03 -0.04 0.02 -0.03 -0.07 0.02 -0.04 5 1 0.10 -0.22 -0.02 -0.01 -0.10 -0.03 -0.24 -0.22 -0.18 6 1 0.04 -0.04 0.24 -0.08 0.05 0.17 -0.11 0.00 0.28 7 6 -0.08 0.05 0.04 -0.06 -0.02 -0.10 0.07 -0.01 0.12 8 1 0.17 0.22 -0.29 -0.03 -0.11 0.16 -0.07 0.01 -0.02 9 1 0.32 -0.27 -0.09 -0.10 0.25 0.05 -0.25 -0.08 -0.10 10 1 -0.14 0.07 -0.07 0.05 -0.10 0.17 -0.03 0.09 -0.15 11 6 -0.08 0.06 0.02 0.00 -0.03 0.00 0.02 -0.04 0.00 12 1 -0.22 -0.19 0.07 -0.36 -0.33 -0.20 -0.26 -0.23 -0.18 13 1 -0.07 0.31 0.14 0.24 0.17 0.15 0.22 0.06 0.10 14 6 -0.07 -0.09 0.00 -0.02 -0.02 0.02 0.02 0.02 -0.02 15 1 -0.17 -0.27 0.15 -0.12 0.08 -0.25 0.16 -0.05 0.26 16 1 0.05 -0.13 -0.21 0.13 -0.10 0.45 -0.20 0.14 -0.47 10 11 12 A A A Frequencies -- 885.7526 902.9057 1040.6677 Red. masses -- 2.2941 2.0439 1.7122 Frc consts -- 1.0605 0.9817 1.0925 IR Inten -- 1.9209 1.8013 2.6271 Raman Activ -- 14.8794 2.6035 1.9757 Depolar (P) -- 0.1875 0.6486 0.7465 Depolar (U) -- 0.3158 0.7868 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.13 -0.10 -0.01 0.06 0.01 -0.04 -0.07 2 6 0.04 0.14 0.15 0.10 0.05 -0.06 -0.09 0.13 0.06 3 1 0.12 0.00 -0.07 0.00 -0.02 0.09 -0.02 -0.01 -0.07 4 6 -0.12 0.13 0.00 0.13 0.12 -0.08 0.10 -0.07 -0.04 5 1 0.06 -0.07 0.07 -0.20 -0.21 -0.21 -0.25 0.01 -0.01 6 1 0.21 0.05 0.33 0.30 -0.07 0.32 -0.16 0.13 0.22 7 6 0.00 -0.12 -0.03 -0.01 -0.12 0.01 0.00 0.02 0.01 8 1 -0.33 0.18 -0.36 0.16 -0.11 0.28 -0.04 -0.35 0.18 9 1 0.13 -0.11 -0.05 -0.23 0.36 -0.05 -0.09 0.23 0.05 10 1 0.07 -0.03 -0.07 -0.11 -0.19 -0.02 -0.23 -0.19 0.06 11 6 0.05 -0.05 -0.01 -0.04 0.03 0.02 0.04 -0.05 -0.03 12 1 0.26 -0.09 0.28 0.07 0.32 -0.10 0.24 -0.11 0.26 13 1 -0.19 0.04 -0.03 0.07 -0.19 -0.06 -0.14 0.08 -0.01 14 6 -0.02 -0.04 0.00 -0.07 -0.06 0.02 -0.01 0.06 0.02 15 1 0.21 0.16 -0.01 0.01 0.00 0.04 -0.31 -0.23 0.06 16 1 -0.31 0.08 0.11 -0.24 0.01 -0.02 0.33 -0.08 -0.18 13 14 15 A A A Frequencies -- 1065.7373 1082.4705 1110.5086 Red. masses -- 1.7291 1.9912 1.2483 Frc consts -- 1.1571 1.3747 0.9070 IR Inten -- 4.3057 8.8224 92.7030 Raman Activ -- 4.8144 10.6908 1.4179 Depolar (P) -- 0.7450 0.4807 0.7126 Depolar (U) -- 0.8539 0.6493 0.8322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 0.01 0.03 0.00 0.00 0.01 2 6 0.14 0.06 0.00 0.14 -0.10 0.10 0.01 -0.01 0.01 3 1 0.14 -0.19 -0.02 -0.20 0.29 0.11 0.03 0.10 0.05 4 6 -0.12 -0.12 0.00 -0.12 0.00 -0.16 0.00 0.01 -0.02 5 1 0.21 -0.31 -0.15 0.06 0.21 0.23 -0.02 0.03 0.02 6 1 0.08 0.03 0.33 0.28 -0.10 -0.24 0.03 -0.02 -0.04 7 6 0.00 0.06 -0.01 0.02 0.01 0.04 0.01 -0.01 0.02 8 1 -0.21 -0.12 -0.13 -0.13 -0.20 0.11 -0.01 -0.01 0.01 9 1 -0.16 -0.25 -0.06 -0.30 0.19 -0.11 -0.05 0.03 -0.01 10 1 -0.07 0.03 -0.02 -0.07 -0.05 0.03 0.12 -0.07 0.26 11 6 -0.05 0.01 0.04 0.01 0.02 -0.04 -0.02 -0.02 -0.02 12 1 0.08 0.39 -0.13 0.02 -0.16 0.16 0.09 0.02 0.08 13 1 0.19 -0.26 -0.03 -0.17 0.27 0.03 0.12 0.17 0.10 14 6 0.03 0.07 -0.02 0.02 0.03 0.03 -0.06 0.03 -0.12 15 1 -0.13 -0.10 0.02 -0.13 -0.08 0.00 0.32 -0.19 0.69 16 1 0.33 -0.06 0.01 0.04 0.05 -0.37 0.19 -0.10 0.38 16 17 18 A A A Frequencies -- 1113.8506 1166.4824 1168.5607 Red. masses -- 1.2460 1.1668 1.2075 Frc consts -- 0.9108 0.9355 0.9715 IR Inten -- 58.6656 1.0094 3.3430 Raman Activ -- 1.9786 5.5890 2.6150 Depolar (P) -- 0.7393 0.7323 0.6813 Depolar (U) -- 0.8501 0.8455 0.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.05 0.03 0.01 -0.06 -0.05 -0.05 2 6 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 3 1 -0.22 -0.16 -0.12 -0.22 -0.28 -0.19 0.55 0.30 0.26 4 6 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 5 1 0.02 0.00 0.01 0.13 -0.01 0.02 0.04 -0.03 -0.01 6 1 0.04 -0.01 0.02 -0.10 0.02 -0.02 0.05 -0.01 -0.01 7 6 0.01 0.00 0.01 -0.03 0.01 -0.07 -0.02 -0.01 -0.05 8 1 -0.03 -0.03 0.00 -0.04 -0.01 -0.03 -0.10 -0.04 -0.06 9 1 -0.03 0.01 -0.01 0.11 0.11 0.05 0.11 0.06 0.05 10 1 0.00 -0.03 0.05 0.26 -0.16 0.57 0.08 -0.16 0.32 11 6 0.10 0.08 0.06 -0.04 -0.01 0.00 0.04 0.04 0.04 12 1 -0.32 -0.24 -0.19 0.16 0.22 0.05 -0.36 -0.20 -0.25 13 1 -0.57 -0.43 -0.33 -0.02 -0.14 -0.05 0.16 0.02 0.06 14 6 -0.02 0.02 -0.03 0.02 -0.01 0.05 0.01 0.01 0.03 15 1 0.06 -0.07 0.19 0.06 -0.06 0.18 -0.05 -0.08 0.10 16 1 0.09 -0.04 0.10 -0.18 0.10 -0.40 -0.01 0.04 -0.26 19 20 21 A A A Frequencies -- 1222.3127 1269.1048 1373.4337 Red. masses -- 1.5113 1.7416 1.3087 Frc consts -- 1.3303 1.6527 1.4545 IR Inten -- 2.9695 4.0924 0.5437 Raman Activ -- 0.7571 5.7477 13.1029 Depolar (P) -- 0.5350 0.3195 0.5705 Depolar (U) -- 0.6970 0.4843 0.7265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.04 0.00 0.03 0.10 -0.08 0.00 0.08 2 6 0.05 0.07 -0.02 0.00 0.00 -0.12 0.03 0.02 -0.07 3 1 -0.12 0.21 0.12 -0.29 0.12 0.06 -0.08 0.10 0.12 4 6 0.01 -0.10 0.02 -0.01 0.05 0.13 -0.03 0.00 -0.03 5 1 -0.29 -0.06 -0.13 -0.13 -0.06 -0.17 0.52 -0.30 -0.14 6 1 0.03 0.04 0.20 0.39 -0.15 0.07 -0.43 0.16 0.08 7 6 -0.05 0.10 -0.05 0.00 -0.09 -0.07 0.02 0.00 0.03 8 1 0.23 0.04 0.11 -0.14 0.17 -0.22 -0.05 -0.03 -0.02 9 1 -0.31 -0.28 -0.10 0.05 -0.28 0.01 0.37 0.28 0.14 10 1 0.33 0.21 0.24 -0.14 -0.28 0.08 -0.01 0.03 -0.05 11 6 0.05 -0.01 -0.04 0.02 -0.01 -0.05 0.05 -0.03 -0.04 12 1 0.05 -0.21 0.15 0.05 -0.18 0.14 0.08 -0.21 0.16 13 1 -0.18 0.16 -0.01 -0.14 0.21 0.02 -0.10 0.11 0.00 14 6 0.02 -0.06 0.01 0.02 0.07 0.02 -0.01 -0.01 0.00 15 1 0.23 0.16 -0.05 -0.25 -0.16 0.02 0.01 0.00 0.02 16 1 -0.25 0.06 0.03 0.31 -0.04 -0.14 -0.06 0.01 0.00 22 23 24 A A A Frequencies -- 1401.1405 1462.3578 1466.0693 Red. masses -- 1.2351 1.2498 1.2668 Frc consts -- 1.4286 1.5747 1.6042 IR Inten -- 0.8850 0.2918 0.4530 Raman Activ -- 16.6108 31.1127 30.8528 Depolar (P) -- 0.6678 0.7497 0.2433 Depolar (U) -- 0.8008 0.8569 0.3913 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.01 0.03 -0.06 0.02 0.02 -0.05 2 6 -0.04 0.01 -0.04 -0.02 0.00 -0.01 0.01 0.00 -0.01 3 1 -0.02 -0.04 -0.01 -0.40 0.53 0.04 -0.32 0.40 0.02 4 6 0.05 -0.04 0.00 0.04 0.03 0.01 0.00 -0.01 0.00 5 1 0.01 -0.03 -0.05 0.24 -0.06 0.00 -0.09 0.00 -0.03 6 1 0.49 -0.18 -0.01 -0.06 0.02 -0.01 -0.02 0.02 -0.01 7 6 0.00 0.09 0.03 -0.03 0.04 0.01 0.04 -0.05 -0.03 8 1 -0.55 -0.46 -0.19 -0.11 -0.04 -0.07 -0.05 -0.06 -0.02 9 1 0.17 0.16 0.10 -0.24 -0.09 -0.08 0.09 0.05 0.03 10 1 0.03 0.13 -0.01 -0.35 -0.26 0.11 0.54 0.40 -0.17 11 6 -0.01 0.01 -0.01 0.00 -0.06 0.07 -0.01 -0.04 0.06 12 1 -0.02 -0.01 -0.02 0.00 -0.03 0.03 -0.01 0.02 -0.01 13 1 -0.01 0.06 0.01 0.21 -0.29 0.03 0.15 -0.22 0.02 14 6 -0.02 -0.05 0.00 0.04 -0.03 -0.03 -0.07 0.05 0.04 15 1 0.07 0.06 -0.03 0.18 0.11 -0.07 -0.31 -0.18 0.10 16 1 -0.20 0.02 0.11 -0.02 0.00 0.02 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1479.1990 1506.8950 1613.5462 Red. masses -- 1.2490 1.3152 1.1752 Frc consts -- 1.6102 1.7596 1.8026 IR Inten -- 1.2612 3.5022 2.8627 Raman Activ -- 5.9654 3.0898 15.9733 Depolar (P) -- 0.6382 0.7500 0.2882 Depolar (U) -- 0.7792 0.8571 0.4475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.02 0.02 -0.02 -0.06 0.08 0.00 2 6 -0.10 0.01 0.03 -0.08 0.06 0.00 0.02 -0.01 0.02 3 1 0.12 -0.14 0.00 -0.08 0.09 -0.02 0.16 -0.18 -0.06 4 6 0.07 0.03 -0.02 -0.08 -0.08 -0.05 -0.02 0.01 0.00 5 1 0.68 -0.12 0.09 0.17 -0.06 -0.01 -0.14 -0.07 -0.04 6 1 0.18 -0.08 0.02 0.57 -0.17 0.08 0.07 -0.01 -0.17 7 6 0.00 -0.03 -0.03 -0.02 -0.01 0.02 0.04 0.03 -0.02 8 1 0.05 -0.03 0.04 0.48 0.24 0.23 0.03 -0.05 0.13 9 1 -0.49 -0.20 -0.20 0.33 0.20 0.13 0.08 -0.15 -0.03 10 1 0.22 0.15 -0.05 -0.03 0.00 0.01 -0.09 -0.10 0.03 11 6 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.02 12 1 0.01 -0.10 0.06 -0.01 -0.04 0.02 0.07 -0.41 0.42 13 1 0.00 0.04 0.00 0.09 -0.10 0.01 0.34 -0.38 -0.10 14 6 -0.02 0.02 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 15 1 -0.12 -0.06 0.02 0.12 0.08 -0.01 -0.19 -0.19 0.05 16 1 0.02 0.00 0.01 0.11 -0.02 -0.08 -0.26 0.09 0.15 28 29 30 A A A Frequencies -- 1618.3073 1648.5515 1649.5749 Red. masses -- 1.1854 1.0902 1.0987 Frc consts -- 1.8291 1.7456 1.7615 IR Inten -- 2.1586 14.1586 4.3798 Raman Activ -- 17.2264 18.5099 6.5502 Depolar (P) -- 0.7050 0.7418 0.6459 Depolar (U) -- 0.8270 0.8518 0.7848 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 2 6 -0.02 0.01 -0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 3 1 -0.09 0.10 0.03 0.00 0.01 0.00 0.05 -0.04 0.00 4 6 -0.03 -0.01 -0.01 -0.02 0.06 -0.02 0.01 -0.05 0.01 5 1 0.11 0.02 0.02 0.10 0.39 0.16 0.08 0.50 0.21 6 1 0.03 -0.01 0.10 -0.06 -0.05 0.42 -0.04 -0.08 0.53 7 6 0.08 0.05 -0.03 -0.02 0.00 0.00 0.01 0.01 0.00 8 1 0.14 0.04 0.14 -0.05 -0.33 0.44 0.02 0.23 -0.34 9 1 0.06 -0.12 -0.03 0.33 -0.42 -0.12 -0.21 0.33 0.11 10 1 -0.17 -0.19 0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.04 0.23 -0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 13 1 -0.19 0.21 0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 14 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.36 -0.37 0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 16 1 -0.49 0.18 0.28 0.09 -0.03 -0.06 -0.09 0.03 0.05 31 32 33 A A A Frequencies -- 1855.3432 1856.0926 3187.3054 Red. masses -- 4.0191 4.0177 1.0633 Frc consts -- 8.1512 8.1550 6.3644 IR Inten -- 6.9665 7.0081 21.9665 Raman Activ -- 23.0758 24.6818 56.5102 Depolar (P) -- 0.1513 0.1544 0.5287 Depolar (U) -- 0.2628 0.2675 0.6917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.32 -0.07 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 3 1 0.28 -0.20 -0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.01 0.04 -0.04 5 1 -0.12 0.09 0.04 0.02 0.01 0.01 -0.01 -0.04 0.07 6 1 0.12 -0.06 -0.06 0.01 -0.01 0.01 0.14 0.43 0.05 7 6 -0.01 0.00 0.00 0.33 0.13 -0.13 0.00 0.00 0.00 8 1 -0.01 0.00 -0.03 0.12 0.12 0.00 0.24 -0.25 -0.20 9 1 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.13 -0.26 0.73 10 1 0.00 0.01 0.00 -0.16 -0.38 -0.02 0.00 0.00 0.00 11 6 0.16 -0.30 0.10 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.12 0.16 -0.43 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.36 0.26 0.28 -0.01 0.01 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.21 0.48 0.02 -0.01 0.01 0.01 16 1 -0.01 0.01 0.01 0.25 -0.36 -0.20 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3196.1056 3237.3190 3251.1171 Red. masses -- 1.0641 1.0967 1.0977 Frc consts -- 6.4042 6.7722 6.8361 IR Inten -- 32.2772 23.0363 19.6735 Raman Activ -- 147.1734 98.1457 33.7231 Depolar (P) -- 0.1205 0.5751 0.6069 Depolar (U) -- 0.2150 0.7302 0.7554 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 0.01 2 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 3 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.04 0.07 -0.15 4 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 0.02 -0.01 -0.03 5 1 -0.06 -0.18 0.37 0.04 0.10 -0.24 -0.11 -0.34 0.77 6 1 0.25 0.73 0.08 0.09 0.25 0.04 -0.10 -0.29 -0.05 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.04 0.03 0.03 -0.53 0.56 0.40 -0.17 0.18 0.13 9 1 0.08 0.16 -0.43 -0.04 -0.11 0.27 -0.03 -0.08 0.22 10 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.02 -0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3301.5212 3307.7856 3315.7732 Red. masses -- 1.0746 1.0609 1.0791 Frc consts -- 6.9009 6.8390 6.9902 IR Inten -- 22.0944 13.4345 5.1891 Raman Activ -- 27.5533 65.8927 125.2658 Depolar (P) -- 0.7467 0.1161 0.1401 Depolar (U) -- 0.8550 0.2081 0.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.01 0.03 -0.04 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.20 -0.31 0.73 0.00 0.00 -0.01 -0.12 -0.19 0.45 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.06 0.13 0.00 0.00 0.00 -0.01 -0.01 0.03 6 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 9 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 10 1 0.00 -0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 11 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 12 1 0.30 -0.21 -0.25 0.00 0.00 0.00 -0.33 0.23 0.27 13 1 -0.07 -0.13 0.29 0.00 0.00 0.00 0.16 0.28 -0.63 14 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3334.0966 3384.3585 3386.3628 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1625 7.5125 7.5279 IR Inten -- 4.2676 23.1664 21.1927 Raman Activ -- 71.7655 60.6066 69.3817 Depolar (P) -- 0.3177 0.5765 0.6132 Depolar (U) -- 0.4822 0.7314 0.7602 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 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 0.06 -0.14 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.05 -0.05 -0.04 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 -0.03 0.04 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 9 1 -0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.51 0.67 0.41 0.14 -0.18 -0.11 -0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 12 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.52 -0.37 -0.41 13 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 0.26 -0.55 14 6 -0.02 0.02 0.02 0.00 0.09 0.02 0.00 0.00 0.00 15 1 0.18 -0.22 -0.15 0.34 -0.40 -0.26 -0.01 0.01 0.01 16 1 -0.03 -0.06 0.00 -0.30 -0.70 -0.04 0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 257.58322 934.916981087.39533 X 0.99995 -0.00732 -0.00733 Y 0.00730 0.99997 -0.00335 Z 0.00736 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33626 0.09264 0.07965 Rotational constants (GHZ): 7.00644 1.93038 1.65969 Zero-point vibrational energy 402161.2 (Joules/Mol) 96.11884 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.36 151.09 187.85 418.23 548.97 (Kelvin) 643.18 727.21 976.89 1095.79 1274.40 1299.08 1497.29 1533.36 1557.43 1597.77 1602.58 1678.31 1681.30 1758.63 1825.96 1976.06 2015.93 2104.00 2109.34 2128.23 2168.08 2321.53 2328.38 2371.89 2373.37 2669.42 2670.50 4585.82 4598.48 4657.77 4677.63 4750.15 4759.16 4770.65 4797.02 4869.33 4872.21 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160014 Thermal correction to Enthalpy= 0.160958 Thermal correction to Gibbs Free Energy= 0.122022 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531703 Sum of electronic and thermal Free Energies= -231.570639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.410 23.266 81.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.305 15.757 Vibration 1 0.599 1.966 4.028 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.748078D-56 -56.126053 -129.235014 Total V=0 0.213533D+15 14.329465 32.994813 Vib (Bot) 0.139722D-68 -68.854736 -158.543889 Vib (Bot) 1 0.276212D+01 0.441242 1.015997 Vib (Bot) 2 0.195233D+01 0.290553 0.669023 Vib (Bot) 3 0.156118D+01 0.193453 0.445442 Vib (Bot) 4 0.657622D+00 -0.182024 -0.419125 Vib (Bot) 5 0.473349D+00 -0.324819 -0.747923 Vib (Bot) 6 0.384532D+00 -0.415068 -0.955729 Vib (Bot) 7 0.323599D+00 -0.489992 -1.128249 Vib (V=0) 0.398825D+02 1.600782 3.685937 Vib (V=0) 1 0.330701D+01 0.519435 1.196044 Vib (V=0) 2 0.251534D+01 0.400596 0.922407 Vib (V=0) 3 0.213929D+01 0.330271 0.760476 Vib (V=0) 4 0.132612D+01 0.122581 0.282254 Vib (V=0) 5 0.118852D+01 0.075006 0.172708 Vib (V=0) 6 0.113077D+01 0.053372 0.122895 Vib (V=0) 7 0.109558D+01 0.039644 0.091285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183183D+06 5.262885 12.118242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012295 0.000002488 -0.000006233 2 6 -0.000033804 0.000035191 0.000006679 3 1 0.000006981 -0.000002518 -0.000012011 4 6 0.000042893 0.000033189 0.000026845 5 1 0.000007309 -0.000009293 0.000010928 6 1 -0.000006039 -0.000015997 -0.000000317 7 6 -0.000074465 0.000001622 0.000005129 8 1 0.000013062 -0.000023807 -0.000005544 9 1 -0.000001675 -0.000007971 -0.000017675 10 1 0.000016331 -0.000003500 0.000007373 11 6 -0.000001350 -0.000006225 -0.000009228 12 1 0.000000616 -0.000000712 0.000003712 13 1 0.000002596 0.000000735 0.000006309 14 6 0.000041812 -0.000015483 -0.000026144 15 1 -0.000001811 0.000005612 0.000008552 16 1 -0.000000161 0.000006670 0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074465 RMS 0.000018876 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 --- 0.00057 0.00088 0.00154 0.00666 0.01127 Eigenvalues --- 0.01548 0.01807 0.03257 0.03647 0.05692 Eigenvalues --- 0.05835 0.06061 0.06280 0.07450 0.07814 Eigenvalues --- 0.08638 0.09878 0.10606 0.12092 0.12690 Eigenvalues --- 0.15676 0.16952 0.18736 0.19659 0.22055 Eigenvalues --- 0.24973 0.28084 0.28927 0.35947 0.43708 Eigenvalues --- 0.56901 0.62334 0.68916 0.74185 0.83154 Eigenvalues --- 0.84673 0.90127 0.96580 1.06352 1.06871 Eigenvalues --- 1.69914 1.70342 Angle between quadratic step and forces= 84.56 degrees. Linear search not attempted -- first point. TrRot= -0.000018 0.000011 0.000001 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.20721 -0.00001 0.00000 -0.00031 -0.00032 3.20689 Y1 0.25626 0.00000 0.00000 -0.00024 -0.00024 0.25602 Z1 -0.54224 -0.00001 0.00000 -0.00032 -0.00032 -0.54256 X2 1.24650 -0.00003 0.00000 0.00008 0.00007 1.24657 Y2 1.73173 0.00004 0.00000 -0.00007 -0.00006 1.73167 Z2 0.91121 0.00001 0.00000 0.00015 0.00015 0.91137 X3 3.69690 0.00001 0.00000 -0.00124 -0.00125 3.69565 Y3 1.02069 0.00000 0.00000 -0.00087 -0.00087 1.01982 Z3 -2.36430 -0.00001 0.00000 -0.00087 -0.00087 -2.36517 X4 -1.32820 0.00004 0.00000 0.00009 0.00008 -1.32812 Y4 1.81074 0.00003 0.00000 0.00006 0.00007 1.81081 Z4 -0.49633 0.00003 0.00000 0.00045 0.00045 -0.49588 X5 0.97341 0.00001 0.00000 0.00049 0.00047 0.97388 Y5 0.91231 -0.00001 0.00000 -0.00023 -0.00023 0.91208 Z5 2.76786 0.00001 0.00000 0.00018 0.00018 2.76804 X6 1.90860 -0.00001 0.00000 0.00027 0.00027 1.90887 Y6 3.65918 -0.00002 0.00000 -0.00018 -0.00018 3.65900 Z6 1.16404 0.00000 0.00000 0.00014 0.00014 1.16418 X7 -2.55582 -0.00007 0.00000 -0.00003 -0.00005 -2.55588 Y7 -0.75975 0.00000 0.00000 0.00003 0.00006 -0.75969 Z7 -0.60001 0.00001 0.00000 0.00042 0.00042 -0.59959 X8 -2.57528 0.00001 0.00000 0.00014 0.00013 -2.57515 Y8 3.13615 -0.00002 0.00000 -0.00004 -0.00002 3.13613 Z8 0.44564 -0.00001 0.00000 0.00050 0.00050 0.44615 X9 -1.01281 0.00000 0.00000 -0.00009 -0.00010 -1.01291 Y9 2.50629 -0.00001 0.00000 -0.00011 -0.00009 2.50620 Z9 -2.40352 -0.00002 0.00000 0.00032 0.00032 -2.40319 X10 -1.46104 0.00002 0.00000 0.00066 0.00063 -1.46040 Y10 -2.21831 0.00000 0.00000 -0.00014 -0.00012 -2.21844 Z10 -1.49518 0.00001 0.00000 0.00150 0.00150 -1.49368 X11 4.30035 0.00000 0.00000 0.00039 0.00036 4.30071 Y11 -1.83292 -0.00001 0.00000 0.00021 0.00021 -1.83271 Z11 0.25106 -0.00001 0.00000 -0.00007 -0.00006 0.25099 X12 5.68331 0.00000 0.00000 0.00006 0.00003 5.68334 Y12 -2.80838 0.00000 0.00000 0.00001 -0.00001 -2.80839 Z12 -0.86735 0.00000 0.00000 -0.00028 -0.00028 -0.86763 X13 3.86002 0.00000 0.00000 0.00143 0.00140 3.86142 Y13 -2.65120 0.00000 0.00000 0.00088 0.00088 -2.65033 Z13 2.05638 0.00001 0.00000 0.00051 0.00051 2.05689 X14 -4.79533 0.00004 0.00000 -0.00042 -0.00045 -4.79578 Y14 -1.29175 -0.00002 0.00000 0.00013 0.00016 -1.29158 Z14 0.34306 -0.00003 0.00000 -0.00063 -0.00063 0.34243 X15 -5.93814 0.00000 0.00000 -0.00090 -0.00092 -5.93905 Y15 0.11546 0.00001 0.00000 0.00027 0.00030 0.11577 Z15 1.25901 0.00001 0.00000 -0.00138 -0.00138 1.25764 X16 -5.58321 0.00000 0.00000 -0.00033 -0.00037 -5.58358 Y16 -3.15808 0.00001 0.00000 0.00011 0.00015 -3.15794 Z16 0.23691 0.00000 0.00000 -0.00063 -0.00063 0.23628 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-2.365369D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 13:39:14 2014.