Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86636/Gau-9757.inp" -scrdir="/home/scan-user-1/run/86636/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9758. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6365334.cx1b/rwf -------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- P(CH3)4 Frequency ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.10013 1.98972 1.41584 H -1.45828 3.02263 1.42408 H -1.46042 1.48037 2.31359 H -0.00684 1.99256 1.42232 C -1.10146 -0.57828 -0.06725 H -1.46086 -1.10141 0.82296 H -1.46138 -1.10123 -0.95739 H -0.00822 -0.58621 -0.06795 C -3.52352 1.13394 -0.06706 H -3.89712 2.16141 -0.06696 H -3.89565 0.62037 -0.9576 H -3.89584 0.61947 0.82284 P -1.70722 1.13443 -0.06711 C -1.1004 1.9898 -1.55012 H -0.00711 1.99659 -1.55468 H -1.45704 1.47767 -2.44778 H -1.46266 3.02126 -1.56084 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 -1.100129 1.989718 1.415841 2 1 0 -1.458282 3.022634 1.424078 3 1 0 -1.460422 1.480370 2.313588 4 1 0 -0.006837 1.992563 1.422321 5 6 0 -1.101456 -0.578280 -0.067250 6 1 0 -1.460857 -1.101410 0.822964 7 1 0 -1.461379 -1.101235 -0.957387 8 1 0 -0.008215 -0.586209 -0.067947 9 6 0 -3.523524 1.133944 -0.067059 10 1 0 -3.897118 2.161415 -0.066957 11 1 0 -3.895652 0.620374 -0.957597 12 1 0 -3.895835 0.619466 0.822842 13 15 0 -1.707217 1.134431 -0.067114 14 6 0 -1.100398 1.989798 -1.550119 15 1 0 -0.007112 1.996592 -1.554683 16 1 0 -1.457038 1.477667 -2.447775 17 1 0 -1.462657 3.021259 -1.560841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.093250 1.780396 0.000000 4 H 1.093315 1.779815 1.780339 0.000000 5 C 2.965497 3.913817 3.167852 3.166425 0.000000 6 H 3.168075 4.167623 2.981199 3.470745 1.093305 7 H 3.913656 4.762109 4.167009 4.165368 1.093330 8 H 3.166907 4.165643 3.471507 2.978417 1.093270 9 C 2.967185 3.171098 3.169208 3.914405 2.966163 10 H 3.170381 2.985432 3.473946 4.169022 3.914289 11 H 3.914494 4.169413 4.167804 4.761281 3.168126 12 H 3.169418 3.475394 2.982401 4.167622 3.167872 13 P 1.816378 2.418870 2.418331 2.417871 1.816680 14 C 2.965960 3.168703 3.913741 3.167220 2.965455 15 H 3.165240 3.468670 4.164387 2.977007 3.168598 16 H 3.913708 4.168713 4.761365 4.164834 3.165479 17 H 3.171142 2.984923 4.169598 3.475181 3.913817 6 7 8 9 10 6 H 0.000000 7 H 1.780351 0.000000 8 H 1.780259 1.779899 0.000000 9 C 3.169155 3.168778 3.913608 0.000000 10 H 4.168136 4.167802 4.761618 1.093284 0.000000 11 H 3.473207 2.981547 4.166472 1.093294 1.779901 12 H 2.981700 3.472262 4.166623 1.093264 1.780267 13 P 2.419074 2.418931 2.418101 1.816307 2.418752 14 C 3.913697 3.167984 3.166309 2.967068 3.170310 15 H 4.167037 3.473930 2.980142 3.914376 4.168050 16 H 4.165259 2.978592 3.467312 3.171170 3.477038 17 H 4.762240 4.166427 4.166288 3.168677 2.982888 11 12 13 14 15 11 H 0.000000 12 H 1.780439 0.000000 13 P 2.417946 2.418111 0.000000 14 C 3.168572 3.914489 1.816366 0.000000 15 H 4.167881 4.761435 2.417962 1.093317 0.000000 16 H 2.983692 4.169074 2.418253 1.093278 1.780220 17 H 3.470968 4.167842 2.418915 1.093279 1.780054 16 17 16 H 0.000000 17 H 1.780270 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3101666 3.3085053 3.3077152 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6728893945 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827011033 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10543469D+02 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. 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=11111111111111111 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=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.68D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.48D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 2.05D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.12D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.29D-09 1.15D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.57D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 270 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 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. ********************************************************************** Alpha occ. eigenvalues -- -77.34286 -10.37615 -10.37612 -10.37611 -10.37608 Alpha occ. eigenvalues -- -6.80828 -4.96982 -4.96982 -4.96982 -0.99273 Alpha occ. eigenvalues -- -0.89092 -0.89085 -0.89077 -0.73302 -0.63378 Alpha occ. eigenvalues -- -0.63375 -0.63368 -0.60226 -0.60224 -0.57881 Alpha occ. eigenvalues -- -0.57875 -0.57870 -0.53935 -0.53929 -0.53923 Alpha virt. eigenvalues -- -0.11019 -0.11007 -0.10991 -0.10151 -0.05102 Alpha virt. eigenvalues -- -0.04130 -0.04128 -0.03830 -0.03822 -0.03815 Alpha virt. eigenvalues -- 0.00635 0.00637 0.00642 0.02554 0.02556 Alpha virt. eigenvalues -- 0.02561 0.19713 0.19721 0.19728 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29672 0.43567 0.43580 0.43597 Alpha virt. eigenvalues -- 0.46733 0.46745 0.46748 0.47406 0.56967 Alpha virt. eigenvalues -- 0.56968 0.57659 0.57684 0.57725 0.68532 Alpha virt. eigenvalues -- 0.68551 0.68561 0.69734 0.69736 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71607 0.71624 0.71627 0.74107 Alpha virt. eigenvalues -- 0.74109 0.81606 0.81616 0.81616 1.09525 Alpha virt. eigenvalues -- 1.09567 1.09607 1.22818 1.22823 1.22832 Alpha virt. eigenvalues -- 1.23844 1.30719 1.30720 1.50497 1.50569 Alpha virt. eigenvalues -- 1.50650 1.75105 1.85231 1.85235 1.85238 Alpha virt. eigenvalues -- 1.85333 1.87440 1.87440 1.88007 1.88013 Alpha virt. eigenvalues -- 1.88023 1.93274 1.93278 1.93280 1.96526 Alpha virt. eigenvalues -- 1.96534 1.96536 2.14664 2.14674 2.14690 Alpha virt. eigenvalues -- 2.19082 2.19098 2.19115 2.19398 2.19402 Alpha virt. eigenvalues -- 2.41978 2.47514 2.47520 2.47530 2.61135 Alpha virt. eigenvalues -- 2.61137 2.65351 2.65367 2.65382 2.67370 Alpha virt. eigenvalues -- 2.67392 2.67405 2.95827 3.00650 3.00652 Alpha virt. eigenvalues -- 3.00657 3.22456 3.22465 3.22467 3.24335 Alpha virt. eigenvalues -- 3.24338 3.25159 3.25162 3.25168 3.34970 Alpha virt. eigenvalues -- 4.26248 4.27335 4.27340 4.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377545 0.377531 0.377467 -0.032299 -0.001788 2 H 0.377545 0.484018 -0.016335 -0.016400 0.001668 0.000006 3 H 0.377531 -0.016335 0.484007 -0.016357 -0.001794 0.000786 4 H 0.377467 -0.016400 -0.016357 0.484139 -0.001809 -0.000138 5 C -0.032299 0.001668 -0.001794 -0.001809 5.135854 0.377533 6 H -0.001788 0.000006 0.000786 -0.000138 0.377533 0.484032 7 H 0.001668 -0.000029 0.000006 0.000006 0.377507 -0.016353 8 H -0.001804 0.000006 -0.000137 0.000788 0.377481 -0.016362 9 C -0.032212 -0.001783 -0.001792 0.001667 -0.032275 -0.001788 10 H -0.001786 0.000779 -0.000137 0.000006 0.001667 0.000005 11 H 0.001666 0.000005 0.000006 -0.000029 -0.001800 -0.000137 12 H -0.001796 -0.000137 0.000782 0.000006 -0.001797 0.000784 13 P 0.345295 -0.021457 -0.021446 -0.021385 0.345325 -0.021434 14 C -0.032273 -0.001781 0.001668 -0.001808 -0.032292 0.001668 15 H -0.001817 -0.000139 0.000006 0.000791 -0.001795 0.000006 16 H 0.001669 0.000006 -0.000029 0.000006 -0.001807 0.000006 17 H -0.001772 0.000781 0.000005 -0.000136 0.001668 -0.000029 7 8 9 10 11 12 1 C 0.001668 -0.001804 -0.032212 -0.001786 0.001666 -0.001796 2 H -0.000029 0.000006 -0.001783 0.000779 0.000005 -0.000137 3 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000782 4 H 0.000006 0.000788 0.001667 0.000006 -0.000029 0.000006 5 C 0.377507 0.377481 -0.032275 0.001667 -0.001800 -0.001797 6 H -0.016353 -0.016362 -0.001788 0.000005 -0.000137 0.000784 7 H 0.484111 -0.016397 -0.001791 0.000006 0.000784 -0.000137 8 H -0.016397 0.484198 0.001669 -0.000029 0.000006 0.000006 9 C -0.001791 0.001669 5.135669 0.377526 0.377497 0.377520 10 H 0.000006 -0.000029 0.377526 0.483997 -0.016388 -0.016353 11 H 0.000784 0.000006 0.377497 -0.016388 0.484055 -0.016345 12 H -0.000137 0.000006 0.377520 -0.016353 -0.016345 0.483975 13 P -0.021422 -0.021419 0.345256 -0.021432 -0.021421 -0.021425 14 C -0.001794 -0.001800 -0.032209 -0.001787 -0.001794 0.001666 15 H -0.000136 0.000785 0.001666 0.000006 0.000006 -0.000029 16 H 0.000792 -0.000139 -0.001783 -0.000136 0.000779 0.000005 17 H 0.000006 0.000006 -0.001794 0.000784 -0.000138 0.000006 13 14 15 16 17 1 C 0.345295 -0.032273 -0.001817 0.001669 -0.001772 2 H -0.021457 -0.001781 -0.000139 0.000006 0.000781 3 H -0.021446 0.001668 0.000006 -0.000029 0.000005 4 H -0.021385 -0.001808 0.000791 0.000006 -0.000136 5 C 0.345325 -0.032292 -0.001795 -0.001807 0.001668 6 H -0.021434 0.001668 0.000006 0.000006 -0.000029 7 H -0.021422 -0.001794 -0.000136 0.000792 0.000006 8 H -0.021419 -0.001800 0.000785 -0.000139 0.000006 9 C 0.345256 -0.032209 0.001666 -0.001783 -0.001794 10 H -0.021432 -0.001787 0.000006 -0.000136 0.000784 11 H -0.021421 -0.001794 0.000006 0.000779 -0.000138 12 H -0.021425 0.001666 -0.000029 0.000005 0.000006 13 P 13.150427 0.345301 -0.021392 -0.021441 -0.021456 14 C 0.345301 5.135770 0.377476 0.377513 0.377547 15 H -0.021392 0.377476 0.484106 -0.016368 -0.016377 16 H -0.021441 0.377513 -0.016368 0.484055 -0.016348 17 H -0.021456 0.377547 -0.016377 -0.016348 0.483992 Mulliken charges: 1 1 C -0.511037 2 H 0.193248 3 H 0.193230 4 H 0.193189 5 C -0.511037 6 H 0.193203 7 H 0.193176 8 H 0.193143 9 C -0.511043 10 H 0.193274 11 H 0.193249 12 H 0.193270 13 P 0.725525 14 C -0.511070 15 H 0.193206 16 H 0.193218 17 H 0.193256 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068629 5 C 0.068485 9 C 0.068751 13 P 0.725525 14 C 0.068609 APT charges: 1 1 C -0.269722 2 H 0.068931 3 H 0.068857 4 H 0.068708 5 C -0.269392 6 H 0.068824 7 H 0.068750 8 H 0.068652 9 C -0.269835 10 H 0.068925 11 H 0.068839 12 H 0.068880 13 P 1.252814 14 C -0.269732 15 H 0.068751 16 H 0.068820 17 H 0.068930 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063226 5 C -0.063166 9 C -0.063191 13 P 1.252814 14 C -0.063230 Electronic spatial extent (au): = 1353.5190 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1981 Y= 5.4484 Z= -0.3232 Tot= 9.8488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2652 YY= -25.0865 ZZ= -31.2420 XY= -9.2959 XZ= 0.5514 YZ= -0.3673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2660 YY= -0.5552 ZZ= -6.7108 XY= -9.2959 XZ= 0.5514 YZ= -0.3673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 133.8275 YYY= -100.9665 ZZZ= 6.2981 XYY= 43.9638 XXY= -19.5685 XXZ= 1.1607 XZZ= 54.4650 YZZ= -33.8086 YYZ= 1.6782 XYZ= 0.6322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.8100 YYYY= -475.5038 ZZZZ= -235.8448 XXXY= 151.6573 XXXZ= -8.9970 YYYX= 170.6147 YYYZ= 6.7527 ZZZX= -10.9999 ZZZY= 6.8216 XXYY= -199.4478 XXZZ= -177.3770 YYZZ= -114.9345 XXYZ= 1.2842 YYXZ= -2.9254 ZZXY= 64.5591 N-N= 2.626728893945D+02 E-N=-1.693562704669D+03 KE= 4.978539320889D+02 Exact polarizability: 60.531 0.006 60.517 0.001 0.000 60.516 Approx polarizability: 83.306 0.011 83.283 0.000 0.000 83.286 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 --- -2.7436 -0.0020 0.0017 0.0031 6.4193 8.4906 Low frequencies --- 156.0883 191.7009 191.8395 Diagonal vibrational polarizability: 3.5443842 3.5347129 3.5362035 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 -- 156.0865 191.7008 191.8394 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0145 0.0222 0.0222 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 2 1 0.24 0.08 -0.15 -0.38 -0.13 0.22 -0.05 -0.04 0.07 3 1 -0.24 0.17 0.00 0.39 -0.26 0.00 0.09 -0.08 0.00 4 1 0.00 -0.25 0.15 0.00 0.41 -0.24 0.01 0.05 -0.05 5 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.01 -0.02 6 1 0.23 0.08 0.14 0.00 0.02 0.04 -0.02 -0.01 -0.02 7 1 -0.23 -0.08 0.14 -0.05 -0.02 0.04 -0.03 0.01 -0.02 8 1 0.00 0.00 -0.28 -0.02 -0.02 -0.01 -0.02 -0.02 -0.02 9 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.01 10 1 0.00 0.00 0.29 0.01 0.02 0.29 0.01 0.02 -0.34 11 1 0.00 0.25 -0.14 0.00 0.28 -0.16 -0.01 -0.28 0.18 12 1 0.00 -0.25 -0.14 -0.01 -0.24 -0.16 0.00 0.32 0.18 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 15 1 0.00 0.25 0.14 0.01 0.09 0.07 0.00 0.40 0.23 16 1 0.24 -0.17 0.00 0.13 -0.11 0.00 0.37 -0.24 0.00 17 1 -0.24 -0.08 -0.15 -0.09 -0.06 -0.09 -0.36 -0.12 -0.21 4 5 6 A A A Frequencies -- 192.6416 221.3980 221.4158 Red. masses -- 1.0255 2.3360 2.3364 Frc consts -- 0.0224 0.0675 0.0675 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.10 -0.11 0.10 0.13 -0.11 0.01 2 1 0.13 0.05 -0.08 -0.12 -0.11 0.20 0.24 -0.08 0.14 3 1 -0.08 0.09 0.00 -0.19 -0.23 0.00 0.18 -0.16 0.00 4 1 0.02 -0.11 0.04 -0.10 -0.10 0.22 0.14 -0.22 -0.10 5 6 0.00 0.00 0.00 0.16 0.06 -0.02 0.02 0.01 0.17 6 1 -0.41 -0.14 -0.25 0.26 -0.01 -0.02 -0.02 0.14 0.24 7 1 0.41 0.14 -0.25 0.25 0.01 -0.03 0.07 -0.14 0.24 8 1 0.00 0.00 0.50 0.17 0.24 -0.02 0.02 0.02 0.24 9 6 0.00 0.00 0.02 0.00 0.17 0.02 0.00 0.02 -0.17 10 1 0.00 0.00 0.21 0.17 0.24 0.02 0.02 0.02 -0.25 11 1 -0.02 0.16 -0.06 -0.10 0.24 0.02 0.14 0.03 -0.24 12 1 0.02 -0.16 -0.06 -0.07 0.24 0.03 -0.16 0.02 -0.24 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 -0.01 -0.07 -0.12 -0.10 -0.15 0.09 -0.01 15 1 -0.02 0.15 0.06 -0.07 -0.14 -0.20 -0.15 0.20 -0.14 16 1 0.11 -0.11 0.00 -0.14 -0.26 0.00 -0.22 0.12 0.00 17 1 -0.16 -0.06 -0.10 -0.07 -0.13 -0.22 -0.25 0.05 0.10 7 8 9 A A A Frequencies -- 268.9978 269.2472 269.3964 Red. masses -- 2.4721 2.4736 2.4736 Frc consts -- 0.1054 0.1057 0.1058 IR Inten -- 1.7708 1.7631 1.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 -0.05 -0.03 0.06 -0.13 -0.08 -0.12 -0.03 2 1 0.28 -0.02 0.08 -0.08 0.04 -0.32 -0.08 -0.12 0.10 3 1 0.25 -0.07 0.00 0.04 0.22 -0.02 -0.17 -0.25 -0.14 4 1 0.13 -0.23 -0.28 -0.03 0.13 -0.18 -0.08 -0.13 0.08 5 6 0.09 0.12 0.00 0.12 -0.08 0.02 -0.02 0.01 0.15 6 1 0.21 0.04 0.01 0.19 -0.10 0.03 -0.10 0.24 0.25 7 1 0.22 0.03 0.00 0.20 -0.16 0.03 0.05 -0.21 0.26 8 1 0.10 0.36 0.01 0.12 0.08 0.03 -0.02 -0.02 0.26 9 6 -0.14 -0.04 0.00 -0.03 0.14 0.02 0.01 -0.02 0.15 10 1 -0.20 -0.06 0.01 0.23 0.24 0.03 -0.02 -0.03 0.26 11 1 -0.11 -0.06 0.00 -0.19 0.25 0.03 -0.21 -0.03 0.25 12 1 -0.10 -0.06 0.01 -0.14 0.25 0.03 0.26 -0.02 0.25 13 15 -0.13 0.03 0.00 -0.03 -0.12 -0.02 0.01 0.01 -0.13 14 6 0.13 -0.06 0.05 -0.01 0.08 0.12 0.08 0.11 -0.06 15 1 0.13 -0.22 0.28 -0.01 0.15 0.19 0.08 0.10 0.03 16 1 0.25 -0.06 0.00 0.08 0.27 -0.01 0.14 0.20 -0.14 17 1 0.28 -0.01 -0.08 -0.06 0.07 0.33 0.08 0.11 0.02 10 11 12 A A A Frequencies -- 614.3396 754.7222 754.9797 Red. masses -- 3.9112 3.5869 3.5810 Frc consts -- 0.8697 1.2038 1.2026 IR Inten -- 0.0000 4.2376 4.2194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 0.06 0.02 0.12 0.10 0.14 0.20 2 1 -0.08 -0.12 -0.20 -0.06 -0.02 -0.12 0.09 0.14 0.32 3 1 -0.08 -0.11 -0.20 0.06 0.20 0.22 0.02 0.02 0.10 4 1 -0.09 -0.12 -0.20 0.06 0.18 0.16 0.10 0.13 0.31 5 6 -0.09 0.24 0.00 -0.11 0.30 0.00 0.00 0.00 -0.05 6 1 -0.08 0.23 0.00 -0.09 0.30 0.00 -0.07 0.24 0.06 7 1 -0.08 0.23 0.00 -0.09 0.29 0.00 0.07 -0.24 0.06 8 1 -0.09 0.23 0.00 -0.12 0.35 0.00 0.00 -0.01 0.09 9 6 0.26 0.00 0.00 -0.07 -0.05 0.00 0.00 0.00 -0.05 10 1 0.25 0.00 0.00 0.21 0.05 0.00 0.00 0.00 0.09 11 1 0.25 0.00 0.00 -0.21 0.08 -0.02 -0.25 -0.02 0.06 12 1 0.25 0.00 0.00 -0.21 0.08 0.02 0.25 0.02 0.06 13 15 0.00 0.00 0.00 0.04 -0.17 0.00 0.00 0.00 -0.18 14 6 -0.09 -0.12 0.21 0.06 0.02 -0.12 -0.10 -0.15 0.20 15 1 -0.09 -0.12 0.20 0.06 0.18 -0.15 -0.11 -0.13 0.32 16 1 -0.08 -0.11 0.20 0.05 0.20 -0.22 -0.02 -0.03 0.11 17 1 -0.08 -0.12 0.20 -0.06 -0.02 0.13 -0.09 -0.14 0.32 13 14 15 A A A Frequencies -- 755.1350 821.7852 821.9755 Red. masses -- 3.5811 1.1710 1.1710 Frc consts -- 1.2031 0.4659 0.4661 IR Inten -- 4.2139 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.13 0.07 0.00 -0.03 -0.02 0.04 -0.01 2 1 0.15 0.12 0.15 -0.20 -0.09 -0.06 0.11 0.07 0.22 3 1 0.17 0.13 0.24 -0.23 -0.09 -0.19 0.01 -0.13 -0.09 4 1 0.01 -0.05 -0.12 0.06 0.20 0.40 -0.02 -0.14 -0.06 5 6 -0.03 -0.06 0.00 -0.02 -0.01 -0.02 0.07 0.02 0.01 6 1 0.14 -0.15 0.02 0.03 0.06 0.04 -0.21 0.12 -0.05 7 1 0.14 -0.15 -0.02 0.09 -0.14 0.02 -0.22 0.19 0.02 8 1 -0.03 0.25 0.00 -0.02 0.12 0.05 0.06 -0.44 -0.02 9 6 0.32 -0.01 0.00 0.00 0.02 0.07 0.00 -0.07 0.02 10 1 0.39 0.01 0.00 -0.12 -0.03 -0.17 0.43 0.09 -0.04 11 1 0.29 0.02 0.00 0.44 -0.01 -0.10 -0.12 0.16 -0.06 12 1 0.29 0.02 0.00 -0.32 -0.08 -0.12 -0.31 0.14 0.00 13 15 -0.17 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.06 -0.13 -0.05 -0.01 -0.03 -0.05 0.01 -0.01 15 1 0.01 -0.05 0.12 -0.04 -0.12 0.31 -0.04 -0.17 0.27 16 1 0.17 0.13 -0.24 0.19 0.12 -0.19 0.15 0.02 -0.09 17 1 0.15 0.12 -0.15 0.13 0.05 0.02 0.16 0.08 -0.10 16 17 18 A A A Frequencies -- 822.2079 971.9638 972.0483 Red. masses -- 1.1710 1.3000 1.3001 Frc consts -- 0.4664 0.7236 0.7238 IR Inten -- 0.0001 0.0001 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.03 -0.07 0.05 0.00 -0.04 -0.05 0.05 2 1 0.08 0.08 0.34 0.19 0.13 0.25 0.03 -0.03 -0.22 3 1 -0.08 -0.25 -0.23 0.11 -0.08 0.00 0.15 0.21 0.27 4 1 0.00 -0.13 0.07 -0.06 -0.22 -0.24 -0.04 0.01 -0.23 5 6 -0.01 0.00 0.07 0.00 0.00 -0.08 0.08 0.03 0.00 6 1 0.13 -0.39 -0.11 -0.07 0.32 0.08 -0.18 0.14 -0.03 7 1 -0.05 0.34 -0.12 0.08 -0.32 0.08 -0.17 0.13 0.04 8 1 -0.01 0.08 -0.17 0.00 0.01 0.14 0.07 -0.37 0.00 9 6 0.00 0.01 -0.01 0.00 0.00 0.08 0.00 0.08 0.00 10 1 -0.08 -0.02 0.02 0.01 0.00 -0.14 -0.37 -0.06 0.00 11 1 0.00 -0.03 0.01 0.32 0.04 -0.08 0.19 -0.12 0.03 12 1 0.08 -0.03 0.00 -0.33 -0.03 -0.08 0.18 -0.12 -0.04 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.06 -0.03 0.07 -0.05 0.00 -0.04 -0.05 -0.05 15 1 0.01 0.19 0.02 0.06 0.22 -0.25 -0.03 0.01 0.22 16 1 0.05 0.27 -0.23 -0.12 0.08 0.00 0.15 0.22 -0.27 17 1 -0.13 -0.10 0.39 -0.19 -0.13 0.24 0.02 -0.03 0.22 19 20 21 A A A Frequencies -- 1012.7862 1012.9702 1013.0517 Red. masses -- 1.5947 1.5949 1.5945 Frc consts -- 0.9637 0.9642 0.9642 IR Inten -- 77.7672 77.7696 77.6672 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.01 -0.03 -0.02 -0.02 0.05 0.05 -0.06 2 1 -0.23 -0.16 -0.32 0.03 0.00 -0.05 -0.08 0.00 0.22 3 1 -0.13 0.15 0.04 0.04 0.00 0.02 -0.20 -0.24 -0.32 4 1 0.06 0.27 0.22 -0.03 -0.07 -0.15 0.05 -0.01 0.29 5 6 0.05 -0.02 0.00 -0.06 -0.03 -0.07 0.06 0.03 -0.07 6 1 -0.07 0.03 -0.02 0.11 0.14 0.11 -0.20 0.39 0.04 7 1 -0.07 0.00 0.03 0.21 -0.37 0.03 -0.09 -0.17 0.11 8 1 0.04 -0.22 0.01 -0.05 0.29 0.14 0.05 -0.25 0.15 9 6 0.02 -0.08 0.00 -0.02 -0.05 -0.07 0.02 0.05 -0.07 10 1 0.36 0.05 0.01 0.18 0.03 0.14 -0.18 -0.03 0.15 11 1 -0.14 0.12 -0.04 -0.39 0.04 0.04 -0.15 -0.12 0.10 12 1 -0.11 0.12 0.05 0.12 0.12 0.09 0.41 -0.04 0.05 13 15 -0.06 0.07 0.00 0.05 0.04 0.06 -0.05 -0.04 0.07 14 6 0.07 -0.07 -0.01 -0.06 -0.05 -0.06 0.03 0.02 -0.02 15 1 0.06 0.27 -0.21 -0.05 -0.01 0.31 0.03 0.06 -0.11 16 1 -0.13 0.16 -0.06 0.21 0.23 -0.32 -0.02 0.01 0.00 17 1 -0.22 -0.16 0.33 0.10 0.01 0.21 -0.01 0.00 -0.05 22 23 24 A A A Frequencies -- 1360.5962 1360.6290 1360.8962 Red. masses -- 1.2063 1.2063 1.2059 Frc consts -- 1.3157 1.3158 1.3159 IR Inten -- 21.1004 21.0346 20.9281 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.07 0.02 0.03 0.05 -0.01 -0.02 -0.03 2 1 -0.20 -0.04 -0.33 -0.12 -0.02 -0.24 0.07 0.01 0.12 3 1 -0.20 -0.26 -0.21 -0.13 -0.19 -0.14 0.05 0.11 0.07 4 1 0.03 -0.20 -0.34 0.01 -0.12 -0.24 -0.01 0.09 0.11 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.11 0.00 6 1 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.24 0.39 0.17 7 1 0.01 -0.03 0.02 0.02 0.01 -0.01 -0.24 0.39 -0.17 8 1 0.00 -0.03 -0.01 0.00 0.00 -0.02 0.03 0.49 0.00 9 6 0.10 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 10 1 -0.38 -0.16 -0.01 0.18 0.08 -0.02 -0.18 -0.08 0.00 11 1 -0.38 0.08 0.14 0.18 -0.02 -0.07 -0.18 0.05 0.06 12 1 -0.38 0.07 -0.15 0.18 -0.05 0.07 -0.18 0.05 -0.06 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 -0.04 -0.05 0.09 -0.01 -0.02 0.03 15 1 0.01 -0.04 0.04 -0.03 0.22 -0.41 -0.01 0.10 -0.13 16 1 -0.03 -0.03 0.03 0.23 0.32 -0.24 0.06 0.12 -0.09 17 1 -0.05 -0.01 0.03 0.23 0.05 -0.40 0.08 0.01 -0.14 25 26 27 A A A Frequencies -- 1388.2419 1453.7007 1453.7490 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3448 1.3062 1.3063 IR Inten -- 0.0007 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 -0.03 0.02 0.00 0.01 0.03 -0.02 2 1 0.14 0.03 0.25 0.14 0.07 -0.29 -0.35 -0.11 0.05 3 1 0.14 0.20 0.15 0.33 -0.27 -0.02 0.17 0.12 0.10 4 1 -0.02 0.14 0.25 -0.03 -0.03 0.25 0.01 -0.40 0.14 5 6 -0.02 0.06 0.00 0.03 0.01 0.02 0.01 0.00 0.02 6 1 0.14 -0.23 -0.10 -0.31 -0.11 -0.19 -0.22 0.01 -0.07 7 1 0.14 -0.23 0.10 -0.06 -0.18 0.15 0.11 -0.09 0.03 8 1 -0.02 -0.29 0.00 0.02 0.16 -0.19 0.01 0.05 -0.26 9 6 0.06 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.01 0.02 10 1 -0.26 -0.11 0.00 -0.15 -0.08 0.28 -0.04 -0.02 -0.24 11 1 -0.26 0.06 0.10 0.19 0.08 -0.15 -0.08 0.19 -0.06 12 1 -0.26 0.06 -0.10 -0.04 0.38 0.20 0.12 -0.07 0.03 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 0.05 0.01 0.00 0.00 -0.02 -0.02 -0.02 15 1 -0.02 0.14 -0.25 0.01 -0.06 0.02 -0.02 0.38 0.07 16 1 0.14 0.20 -0.15 -0.02 0.06 -0.02 -0.09 -0.18 0.11 17 1 0.14 0.03 -0.25 -0.08 -0.03 -0.05 0.37 0.12 0.11 28 29 30 A A A Frequencies -- 1453.8223 1461.2465 1461.2645 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3125 1.3125 IR Inten -- 0.0000 0.0002 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.02 0.02 0.02 -0.01 0.00 2 1 -0.01 0.00 -0.06 0.30 0.09 -0.06 -0.09 -0.05 0.24 3 1 0.10 -0.05 0.01 -0.11 -0.13 -0.09 -0.28 0.22 0.01 4 1 0.00 -0.06 0.08 -0.01 0.32 -0.09 0.02 0.05 -0.22 5 6 -0.02 -0.01 0.02 0.03 0.01 0.00 0.00 0.00 0.03 6 1 -0.02 0.19 0.13 -0.22 -0.16 -0.20 -0.22 0.09 -0.02 7 1 0.35 0.07 -0.18 -0.20 -0.17 0.19 0.25 -0.07 -0.04 8 1 -0.02 -0.15 -0.29 0.02 0.19 -0.02 0.00 -0.01 -0.37 9 6 0.00 0.02 -0.02 0.00 0.03 0.00 0.00 0.00 -0.03 10 1 0.13 0.07 0.24 0.17 0.08 0.02 -0.01 -0.01 0.36 11 1 0.03 -0.33 0.18 -0.07 -0.26 0.19 0.15 -0.18 0.02 12 1 -0.16 -0.08 -0.14 -0.09 -0.23 -0.19 -0.14 0.21 0.04 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 0.00 -0.01 -0.02 -0.02 -0.02 0.02 0.00 15 1 0.02 0.14 0.29 -0.01 0.31 0.06 -0.02 -0.09 -0.23 16 1 -0.38 0.24 0.01 -0.07 -0.15 0.09 0.29 -0.20 0.00 17 1 -0.04 -0.04 -0.27 0.30 0.10 0.09 0.05 0.04 0.22 31 32 33 A A A Frequencies -- 1480.7302 1480.8366 1480.9241 Red. masses -- 1.0410 1.0411 1.0411 Frc consts -- 1.3448 1.3450 1.3452 IR Inten -- 25.6294 25.6157 25.5881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.02 0.00 -0.03 -0.01 0.01 2 1 0.10 0.02 0.14 -0.13 -0.03 -0.12 0.34 0.12 -0.24 3 1 -0.29 0.08 -0.06 0.22 -0.06 0.04 0.11 -0.29 -0.10 4 1 0.01 0.21 -0.23 0.00 -0.21 0.16 -0.02 0.26 0.10 5 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 0.01 6 1 0.14 0.00 0.05 0.33 -0.01 0.11 0.11 0.23 0.20 7 1 -0.02 0.06 -0.03 -0.17 0.17 -0.06 0.34 0.15 -0.23 8 1 -0.01 -0.07 0.13 -0.01 -0.08 0.38 -0.02 -0.22 -0.17 9 6 0.00 -0.03 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.01 10 1 -0.21 -0.10 0.12 0.04 0.02 0.38 -0.07 -0.03 -0.17 11 1 0.16 0.22 -0.21 0.14 -0.26 0.08 -0.06 0.17 -0.06 12 1 0.05 0.35 0.23 -0.20 0.14 -0.02 0.09 -0.02 0.04 13 15 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 14 6 0.01 -0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 15 1 0.00 0.34 0.25 -0.02 0.19 -0.10 -0.01 0.08 -0.13 16 1 -0.32 0.03 0.09 0.11 -0.21 0.06 0.16 -0.22 0.05 17 1 0.22 0.06 -0.13 0.25 0.09 0.18 0.16 0.07 0.21 34 35 36 A A A Frequencies -- 3063.6656 3063.7257 3063.7797 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7130 5.7132 5.7134 IR Inten -- 4.8655 4.8731 4.8942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.02 2 1 0.02 -0.06 0.00 -0.11 0.31 0.00 0.12 -0.34 0.00 3 1 0.03 0.04 -0.06 -0.11 -0.16 0.26 0.12 0.17 -0.29 4 1 -0.07 0.00 0.00 0.34 0.00 0.00 -0.36 0.00 0.00 5 6 -0.01 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 6 1 -0.15 -0.21 0.38 0.07 0.10 -0.17 0.02 0.02 -0.04 7 1 -0.16 -0.21 -0.38 0.07 0.09 0.16 0.02 0.03 0.05 8 1 0.46 0.01 0.00 -0.20 0.00 0.00 -0.04 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 10 1 0.01 -0.03 0.00 -0.07 0.20 0.00 -0.14 0.42 0.00 11 1 0.01 0.02 0.03 -0.07 -0.10 -0.18 -0.14 -0.21 -0.36 12 1 0.01 0.02 -0.03 -0.07 -0.10 0.17 -0.14 -0.21 0.36 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 15 1 -0.34 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 0.00 16 1 0.11 0.16 0.27 0.12 0.18 0.30 0.01 0.02 0.04 17 1 0.11 -0.31 0.00 0.13 -0.35 0.00 0.01 -0.04 0.00 37 38 39 A A A Frequencies -- 3065.7992 3156.8887 3157.0623 Red. masses -- 1.0333 1.1056 1.1057 Frc consts -- 5.7221 6.4917 6.4931 IR Inten -- 0.0039 0.0014 0.0165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.04 0.02 0.00 0.04 0.01 -0.02 2 1 -0.10 0.28 0.00 0.10 -0.31 0.00 0.00 0.01 0.00 3 1 -0.10 -0.14 0.24 0.01 0.03 -0.04 -0.10 -0.15 0.26 4 1 0.30 0.00 0.00 0.38 0.00 0.00 -0.32 0.00 0.00 5 6 -0.01 0.02 0.00 -0.01 -0.01 -0.05 -0.05 -0.02 0.00 6 1 -0.09 -0.13 0.23 -0.10 -0.14 0.23 0.07 0.11 -0.20 7 1 -0.09 -0.13 -0.23 0.14 0.20 0.34 0.07 0.10 0.19 8 1 0.28 0.00 0.00 0.14 0.00 -0.01 0.47 0.00 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 -0.01 10 1 -0.10 0.28 0.00 0.00 0.01 0.01 -0.11 0.32 0.00 11 1 -0.10 -0.14 -0.24 -0.07 -0.10 -0.16 0.09 0.12 0.21 12 1 -0.10 -0.14 0.24 0.07 0.10 -0.17 0.03 0.03 -0.06 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.02 0.05 -0.02 0.01 0.02 0.04 0.03 15 1 0.29 0.00 0.00 -0.50 0.00 0.00 -0.17 0.01 0.01 16 1 -0.09 -0.14 -0.23 -0.05 -0.10 -0.16 -0.14 -0.20 -0.35 17 1 -0.10 0.27 0.00 -0.10 0.29 0.00 0.09 -0.24 0.01 40 41 42 A A A Frequencies -- 3157.3475 3157.5550 3157.7389 Red. masses -- 1.1038 1.1039 1.1040 Frc consts -- 6.4832 6.4843 6.4858 IR Inten -- 0.0106 0.0301 0.0077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.02 0.05 -0.04 2 1 0.12 -0.36 0.00 0.00 -0.01 0.00 0.13 -0.37 -0.01 3 1 0.00 0.02 -0.02 0.00 0.00 0.01 -0.18 -0.24 0.44 4 1 0.40 0.01 0.00 0.00 0.00 0.00 -0.14 0.01 -0.01 5 6 0.03 0.01 0.04 0.03 0.01 -0.05 -0.01 0.00 0.03 6 1 0.05 0.06 -0.10 -0.16 -0.24 0.40 0.07 0.10 -0.17 7 1 -0.13 -0.19 -0.33 0.07 0.10 0.16 -0.06 -0.08 -0.14 8 1 -0.27 0.00 0.01 -0.29 0.00 -0.01 0.05 0.00 0.00 9 6 0.00 -0.05 -0.04 0.00 -0.04 0.03 0.00 -0.02 0.04 10 1 -0.14 0.38 -0.01 -0.13 0.36 0.01 -0.05 0.13 0.01 11 1 0.17 0.22 0.40 -0.02 -0.03 -0.04 -0.08 -0.12 -0.19 12 1 -0.03 -0.05 0.06 0.15 0.20 -0.36 0.13 0.18 -0.31 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.01 -0.04 0.03 0.00 -0.01 -0.04 -0.03 15 1 -0.11 0.00 0.00 0.35 0.01 0.00 0.12 -0.01 -0.01 16 1 -0.04 -0.06 -0.10 -0.02 -0.01 -0.03 0.13 0.18 0.32 17 1 0.01 -0.01 0.00 0.13 -0.38 0.00 -0.09 0.25 -0.01 43 44 45 A A A Frequencies -- 3159.2613 3159.4222 3159.6621 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4954 6.4962 6.4973 IR Inten -- 3.6719 3.6956 3.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.01 -0.02 0.01 0.00 0.01 0.05 -0.03 2 1 0.09 -0.28 0.00 0.06 -0.17 0.00 0.13 -0.36 -0.01 3 1 0.03 0.06 -0.10 0.00 0.01 -0.02 -0.17 -0.24 0.42 4 1 0.42 0.00 0.00 0.19 0.00 0.00 -0.13 0.01 -0.01 5 6 -0.05 -0.02 -0.01 0.00 0.00 0.04 0.02 0.01 -0.03 6 1 0.04 0.07 -0.13 0.09 0.13 -0.22 -0.11 -0.16 0.28 7 1 0.09 0.14 0.25 -0.11 -0.15 -0.25 0.04 0.06 0.09 8 1 0.47 -0.01 0.00 -0.03 0.00 0.01 -0.21 0.00 -0.01 9 6 0.00 0.01 -0.02 0.00 0.03 0.05 0.00 0.04 -0.04 10 1 0.03 -0.07 0.00 0.10 -0.28 0.01 0.12 -0.33 -0.01 11 1 0.03 0.05 0.08 -0.17 -0.23 -0.40 0.03 0.05 0.08 12 1 -0.05 -0.07 0.12 0.07 0.10 -0.15 -0.16 -0.21 0.38 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.01 -0.02 0.00 0.05 0.03 0.00 0.02 0.01 15 1 0.48 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 16 1 0.08 0.13 0.21 -0.15 -0.20 -0.36 -0.04 -0.05 -0.10 17 1 0.07 -0.21 0.00 0.15 -0.41 0.01 0.06 -0.16 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 15 and mass 30.97376 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 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.21159 545.48537 545.61566 X 0.96770 -0.05004 -0.24709 Y 0.24767 0.00558 0.96883 Z 0.04711 0.99873 -0.01779 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15886 0.15878 0.15875 Rotational constants (GHZ): 3.31017 3.30851 3.30772 Zero-point vibrational energy 400923.9 (Joules/Mol) 95.82310 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.57 275.81 276.01 277.17 318.54 (Kelvin) 318.57 387.03 387.39 387.60 883.90 1085.88 1086.25 1086.47 1182.36 1182.64 1182.97 1398.44 1398.56 1457.17 1457.44 1457.55 1957.59 1957.64 1958.02 1997.37 2091.55 2091.62 2091.72 2102.41 2102.43 2130.44 2130.59 2130.72 4407.93 4408.01 4408.09 4411.00 4542.05 4542.30 4542.71 4543.01 4543.28 4545.47 4545.70 4546.04 Zero-point correction= 0.152704 (Hartree/Particle) Thermal correction to Energy= 0.161238 Thermal correction to Enthalpy= 0.162182 Thermal correction to Gibbs Free Energy= 0.121155 Sum of electronic and zero-point Energies= -500.674307 Sum of electronic and thermal Energies= -500.665773 Sum of electronic and thermal Enthalpies= -500.664829 Sum of electronic and thermal Free Energies= -500.705856 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.179 30.305 86.350 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.401 24.343 20.324 Vibration 1 0.620 1.896 2.597 Vibration 2 0.634 1.851 2.211 Vibration 3 0.634 1.851 2.210 Vibration 4 0.635 1.850 2.202 Vibration 5 0.648 1.808 1.948 Vibration 6 0.648 1.808 1.947 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.730 1.601 Vibration 9 0.674 1.729 1.600 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.187433D-55 -55.727155 -128.316516 Total V=0 0.324774D+15 14.511582 33.414152 Vib (Bot) 0.380522D-68 -68.419620 -157.541998 Vib (Bot) 1 0.129676D+01 0.112858 0.259865 Vib (Bot) 2 0.104338D+01 0.018441 0.042462 Vib (Bot) 3 0.104257D+01 0.018105 0.041688 Vib (Bot) 4 0.103792D+01 0.016165 0.037220 Vib (Bot) 5 0.892906D+00 -0.049194 -0.113274 Vib (Bot) 6 0.892827D+00 -0.049233 -0.113362 Vib (Bot) 7 0.718817D+00 -0.143382 -0.330149 Vib (Bot) 8 0.718060D+00 -0.143839 -0.331202 Vib (Bot) 9 0.717608D+00 -0.144113 -0.331832 Vib (Bot) 10 0.239466D+00 -0.620756 -1.429343 Vib (V=0) 0.659351D+02 1.819116 4.188671 Vib (V=0) 1 0.188981D+01 0.276418 0.636477 Vib (V=0) 2 0.165699D+01 0.219321 0.505005 Vib (V=0) 3 0.165627D+01 0.219130 0.504566 Vib (V=0) 4 0.165208D+01 0.218030 0.502033 Vib (V=0) 5 0.152337D+01 0.182805 0.420923 Vib (V=0) 6 0.152330D+01 0.182785 0.420878 Vib (V=0) 7 0.137561D+01 0.138496 0.318899 Vib (V=0) 8 0.137499D+01 0.138300 0.318448 Vib (V=0) 9 0.137462D+01 0.138183 0.318178 Vib (V=0) 10 0.105439D+01 0.023000 0.052959 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144200D+06 5.158964 11.878953 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019155 0.000060388 -0.000026240 2 1 -0.000067842 -0.000013045 -0.000009721 3 1 -0.000004423 0.000006099 0.000024849 4 1 -0.000005610 -0.000039261 0.000018159 5 6 -0.000017013 0.000047325 -0.000050548 6 1 -0.000011104 0.000036623 -0.000007530 7 1 -0.000039728 0.000037010 0.000024906 8 1 0.000027095 -0.000008087 0.000031011 9 6 -0.000020679 0.000065299 -0.000057483 10 1 0.000042425 0.000025292 0.000031459 11 1 -0.000008755 -0.000042076 0.000019542 12 1 -0.000016721 -0.000016891 -0.000001348 13 15 0.000156855 -0.000166289 0.000015059 14 6 0.000001285 0.000024172 -0.000022834 15 1 -0.000010119 -0.000021369 -0.000007645 16 1 -0.000012603 0.000010060 -0.000012310 17 1 -0.000032217 -0.000005249 0.000030675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166289 RMS 0.000043143 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 --- 0.00093 0.00147 0.00147 0.00148 0.00416 Eigenvalues --- 0.00416 0.00713 0.00715 0.00716 0.03870 Eigenvalues --- 0.03872 0.03873 0.03919 0.05232 0.05232 Eigenvalues --- 0.05234 0.06187 0.06187 0.09887 0.09888 Eigenvalues --- 0.09888 0.10171 0.10172 0.10173 0.11144 Eigenvalues --- 0.11145 0.15987 0.15988 0.15990 0.20335 Eigenvalues --- 0.35734 0.35749 0.35754 0.56670 0.64934 Eigenvalues --- 0.64978 0.64995 0.72702 0.72720 0.72731 Eigenvalues --- 0.83494 0.83504 0.83530 0.86501 0.86513 Angle between quadratic step and forces= 73.93 degrees. Linear search not attempted -- first point. TrRot= 0.000420 -0.000127 -0.000002 0.000013 -0.000020 0.000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07894 0.00002 0.00000 -0.00121 -0.00094 -2.07988 Y1 3.76002 0.00006 0.00000 0.00057 0.00039 3.76041 Z1 2.67555 -0.00003 0.00000 0.00001 -0.00003 2.67552 X2 -2.75575 -0.00007 0.00000 -0.00587 -0.00565 -2.76141 Y2 5.71195 -0.00001 0.00000 -0.00101 -0.00121 5.71074 Z2 2.69112 -0.00001 0.00000 -0.00110 -0.00116 2.68996 X3 -2.75980 0.00000 0.00000 -0.00079 -0.00054 -2.76033 Y3 2.79749 0.00001 0.00000 -0.00008 -0.00028 2.79721 Z3 4.37205 0.00002 0.00000 -0.00010 -0.00015 4.37189 X4 -0.01292 -0.00001 0.00000 -0.00128 -0.00101 -0.01393 Y4 3.76540 -0.00004 0.00000 0.00405 0.00392 3.76932 Z4 2.68780 0.00002 0.00000 0.00180 0.00179 2.68959 X5 -2.08145 -0.00002 0.00000 0.00064 0.00109 -2.08036 Y5 -1.09279 0.00005 0.00000 -0.00108 -0.00127 -1.09406 Z5 -0.12708 -0.00005 0.00000 0.00018 0.00014 -0.12695 X6 -2.76062 -0.00001 0.00000 -0.00135 -0.00091 -2.76153 Y6 -2.08136 0.00004 0.00000 0.00007 -0.00013 -2.08149 Z6 1.55518 -0.00001 0.00000 0.00002 -0.00003 1.55514 X7 -2.76161 -0.00004 0.00000 -0.00028 0.00023 -2.76137 Y7 -2.08103 0.00004 0.00000 -0.00033 -0.00053 -2.08156 Z7 -1.80920 0.00002 0.00000 0.00020 0.00014 -1.80906 X8 -0.01552 0.00003 0.00000 0.00068 0.00113 -0.01440 Y8 -1.10777 -0.00001 0.00000 -0.00311 -0.00324 -1.11101 Z8 -0.12840 0.00003 0.00000 0.00155 0.00155 -0.12685 X9 -6.65850 -0.00002 0.00000 0.00172 0.00209 -6.65641 Y9 2.14284 0.00007 0.00000 0.00033 0.00003 2.14287 Z9 -0.12672 -0.00006 0.00000 -0.00034 -0.00047 -0.12720 X10 -7.36449 0.00004 0.00000 0.00409 0.00440 -7.36008 Y10 4.08448 0.00003 0.00000 0.00121 0.00089 4.08537 Z10 -0.12653 0.00003 0.00000 -0.00059 -0.00074 -0.12728 X11 -7.36172 -0.00001 0.00000 0.00052 0.00095 -7.36077 Y11 1.17234 -0.00004 0.00000 -0.00017 -0.00049 1.17184 Z11 -1.80960 0.00002 0.00000 0.00046 0.00031 -1.80929 X12 -7.36206 -0.00002 0.00000 0.00081 0.00117 -7.36090 Y12 1.17062 -0.00002 0.00000 0.00163 0.00131 1.17193 Z12 1.55495 0.00000 0.00000 0.00010 -0.00005 1.55489 X13 -3.22617 0.00016 0.00000 0.00188 0.00225 -3.22392 Y13 2.14376 -0.00017 0.00000 -0.00130 -0.00151 2.14225 Z13 -0.12683 0.00002 0.00000 -0.00017 -0.00024 -0.12707 X14 -2.07945 0.00000 0.00000 -0.00060 -0.00022 -2.07967 Y14 3.76017 0.00002 0.00000 0.00028 0.00010 3.76027 Z14 -2.92930 -0.00002 0.00000 -0.00030 -0.00034 -2.92964 X15 -0.01344 -0.00001 0.00000 -0.00065 -0.00027 -0.01371 Y15 3.77301 -0.00002 0.00000 -0.00373 -0.00386 3.76916 Z15 -2.93793 -0.00001 0.00000 -0.00564 -0.00564 -2.94356 X16 -2.75340 -0.00001 0.00000 -0.00705 -0.00661 -2.76001 Y16 2.79239 0.00001 0.00000 0.00482 0.00462 2.79700 Z16 -4.62562 -0.00001 0.00000 -0.00036 -0.00041 -4.62604 X17 -2.76402 -0.00003 0.00000 0.00251 0.00284 -2.76118 Y17 5.70935 -0.00001 0.00000 0.00146 0.00126 5.71062 Z17 -2.94956 0.00003 0.00000 0.00541 0.00535 -2.94421 Item Value Threshold Converged? 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LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 19 minutes 58.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:38:40 2014.