Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63971/Gau-15903.inp -scrdir=/home/scan-user-1/run/63971/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729202.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5/1,2,3; 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_freq_HCP ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.58564 0.26451 -0.00002 H 3.21205 1.29203 0.00018 H 3.21327 -0.24941 -0.89029 H 3.21325 -0.24976 0.89005 C 6.00879 1.12082 1.48321 H 5.64786 0.6118 2.38097 H 7.10211 1.12357 1.49069 H 5.6504 2.15371 1.49109 C 6.00822 -1.44786 0.00002 H 5.64821 -1.9711 -0.88998 H 7.1015 -1.45601 -0.00022 H 5.64859 -1.97095 0.89025 C 6.00881 1.12081 -1.48321 H 7.10213 1.1252 -1.48974 H 5.64943 0.61068 -2.38097 H 5.64887 2.15315 -1.49205 P 5.40226 0.26501 0. 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 3.585644 0.264512 -0.000017 2 1 0 3.212053 1.292030 0.000178 3 1 0 3.213267 -0.249409 -0.890293 4 1 0 3.213253 -0.249755 0.890053 5 6 0 6.008787 1.120824 1.483208 6 1 0 5.647857 0.611801 2.380969 7 1 0 7.102111 1.123574 1.490693 8 1 0 5.650395 2.153709 1.491088 9 6 0 6.008219 -1.447861 0.000017 10 1 0 5.648211 -1.971099 -0.889977 11 1 0 7.101497 -1.456006 -0.000215 12 1 0 5.648590 -1.970948 0.890252 13 6 0 6.008808 1.120809 -1.483208 14 1 0 7.102133 1.125200 -1.489739 15 1 0 5.649432 0.610683 -2.380965 16 1 0 5.648865 2.153147 -1.492046 17 15 0 5.402263 0.265008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093327 0.000000 3 H 1.093330 1.780161 0.000000 4 H 1.093330 1.780163 1.780346 0.000000 5 C 2.967297 3.170238 3.914841 3.169437 0.000000 6 H 3.168979 3.473330 4.167741 2.982014 1.093320 7 H 3.914811 4.169240 4.762067 4.167735 1.093353 8 H 3.171065 2.985099 4.169598 3.475276 1.093324 9 C 2.966663 3.914786 3.168706 3.168510 2.966142 10 H 3.169254 4.168363 2.982142 3.472831 3.914334 11 H 3.914257 4.762297 4.167307 4.167260 3.167746 12 H 3.169480 4.168449 3.473447 2.982176 3.168658 13 C 2.967292 3.170424 3.169242 3.914836 2.966416 14 H 3.914812 4.168982 4.167993 4.762069 3.167623 15 H 3.169853 3.474895 2.982744 4.168319 3.914232 16 H 3.170169 2.984344 3.473690 4.168997 3.169759 17 P 1.816619 2.419048 2.418460 2.418458 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780269 0.000000 8 H 1.780274 1.780072 0.000000 9 C 3.168754 3.167174 3.914414 0.000000 10 H 4.167788 4.166343 4.762722 1.093377 0.000000 11 H 3.472597 2.979436 4.166500 1.093308 1.780179 12 H 2.982085 3.471213 4.168189 1.093376 1.780229 13 C 3.914235 3.168502 3.168877 2.966146 3.168888 14 H 4.166639 2.980432 3.471412 3.168069 3.472848 15 H 4.761934 4.166902 4.168180 3.167871 2.981383 16 H 4.168452 3.474000 2.983134 3.914415 4.167960 17 P 2.418594 2.418426 2.419112 1.816894 2.419240 11 12 13 14 15 11 H 0.000000 12 H 1.780179 0.000000 13 C 3.167525 3.914337 0.000000 14 H 2.980152 4.166927 1.093353 0.000000 15 H 3.470975 4.167215 1.093319 1.780267 0.000000 16 H 4.166736 4.762720 1.093325 1.780075 1.780273 17 P 2.418530 2.419241 1.816645 2.418431 2.418590 16 17 16 H 0.000000 17 P 2.419108 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): 3.3088062 3.3075699 3.3071146 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6382048126 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827002882 A.U. after 11 cycles Convg = 0.3379D-08 -V/T = 2.0060 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 0.10536541D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=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=48166230. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.73D+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 3.49D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 2.09D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.79D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.31D-09 1.21D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.99D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.59D-15 6.14D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 60.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34291 -10.37616 -10.37614 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99263 Alpha occ. eigenvalues -- -0.89085 -0.89081 -0.89075 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63369 -0.63364 -0.60222 -0.60219 -0.57876 Alpha occ. eigenvalues -- -0.57871 -0.57870 -0.53932 -0.53927 -0.53924 Alpha virt. eigenvalues -- -0.11021 -0.11013 -0.11001 -0.10149 -0.05120 Alpha virt. eigenvalues -- -0.04131 -0.04129 -0.03824 -0.03819 -0.03815 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00639 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19709 0.19718 0.19722 0.24757 Alpha virt. eigenvalues -- 0.24759 0.29671 0.43572 0.43583 0.43593 Alpha virt. eigenvalues -- 0.46742 0.46749 0.46751 0.47404 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57662 0.57680 0.57705 0.68538 Alpha virt. eigenvalues -- 0.68548 0.68555 0.69736 0.69738 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71596 0.71609 0.71609 0.74101 Alpha virt. eigenvalues -- 0.74103 0.81593 0.81599 0.81601 1.09527 Alpha virt. eigenvalues -- 1.09555 1.09584 1.22820 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23855 1.30710 1.30710 1.50507 1.50560 Alpha virt. eigenvalues -- 1.50614 1.75084 1.85235 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85335 1.87437 1.87438 1.88012 1.88013 Alpha virt. eigenvalues -- 1.88020 1.93271 1.93275 1.93276 1.96503 Alpha virt. eigenvalues -- 1.96511 1.96513 2.14661 2.14664 2.14674 Alpha virt. eigenvalues -- 2.19069 2.19078 2.19084 2.19377 2.19381 Alpha virt. eigenvalues -- 2.41981 2.47519 2.47524 2.47532 2.61125 Alpha virt. eigenvalues -- 2.61128 2.65352 2.65354 2.65365 2.67365 Alpha virt. eigenvalues -- 2.67381 2.67385 2.95807 3.00632 3.00634 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22457 3.22459 3.24324 Alpha virt. eigenvalues -- 3.24327 3.25158 3.25161 3.25163 3.34960 Alpha virt. eigenvalues -- 4.26245 4.27328 4.27332 4.27336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135753 0.377505 0.377505 0.377504 -0.032191 -0.001793 2 H 0.377505 0.484016 -0.016377 -0.016377 -0.001784 -0.000137 3 H 0.377505 -0.016377 0.484059 -0.016363 0.001664 0.000006 4 H 0.377504 -0.016377 -0.016363 0.484059 -0.001792 0.000784 5 C -0.032191 -0.001784 0.001664 -0.001792 5.135820 0.377507 6 H -0.001793 -0.000137 0.000006 0.000784 0.377507 0.484080 7 H 0.001665 0.000006 -0.000029 0.000006 0.377477 -0.016371 8 H -0.001781 0.000779 0.000005 -0.000137 0.377522 -0.016361 9 C -0.032229 0.001664 -0.001795 -0.001795 -0.032245 -0.001789 10 H -0.001787 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001798 -0.000137 12 H -0.001787 0.000005 -0.000137 0.000783 -0.001788 0.000785 13 C -0.032191 -0.001785 -0.001791 0.001664 -0.032249 0.001667 14 H 0.001665 0.000006 0.000006 -0.000029 -0.001800 0.000006 15 H -0.001788 -0.000137 0.000782 0.000005 0.001667 -0.000029 16 H -0.001786 0.000781 -0.000137 0.000006 -0.001783 0.000006 17 P 0.345203 -0.021406 -0.021421 -0.021420 0.345259 -0.021436 7 8 9 10 11 12 1 C 0.001665 -0.001781 -0.032229 -0.001787 0.001666 -0.001787 2 H 0.000006 0.000779 0.001664 0.000006 -0.000029 0.000005 3 H -0.000029 0.000005 -0.001795 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001795 -0.000137 0.000006 0.000783 5 C 0.377477 0.377522 -0.032245 0.001666 -0.001798 -0.001788 6 H -0.016371 -0.016361 -0.001789 0.000006 -0.000137 0.000785 7 H 0.484106 -0.016385 -0.001803 0.000006 0.000788 -0.000138 8 H -0.016385 0.484018 0.001666 -0.000029 0.000006 0.000006 9 C -0.001803 0.001666 5.135912 0.377497 0.377485 0.377498 10 H 0.000006 -0.000029 0.377497 0.484081 -0.016380 -0.016374 11 H 0.000788 0.000006 0.377485 -0.016380 0.484147 -0.016379 12 H -0.000138 0.000006 0.377498 -0.016374 -0.016379 0.484081 13 C -0.001797 -0.001786 -0.032245 -0.001789 -0.001798 0.001666 14 H 0.000785 -0.000138 -0.001799 -0.000137 0.000786 0.000006 15 H 0.000006 0.000006 -0.001793 0.000786 -0.000138 0.000006 16 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 17 P -0.021392 -0.021424 0.345317 -0.021416 -0.021410 -0.021417 13 14 15 16 17 1 C -0.032191 0.001665 -0.001788 -0.001786 0.345203 2 H -0.001785 0.000006 -0.000137 0.000781 -0.021406 3 H -0.001791 0.000006 0.000782 -0.000137 -0.021421 4 H 0.001664 -0.000029 0.000005 0.000006 -0.021420 5 C -0.032249 -0.001800 0.001667 -0.001783 0.345259 6 H 0.001667 0.000006 -0.000029 0.000006 -0.021436 7 H -0.001797 0.000785 0.000006 -0.000137 -0.021392 8 H -0.001786 -0.000138 0.000006 0.000784 -0.021424 9 C -0.032245 -0.001799 -0.001793 0.001666 0.345317 10 H -0.001789 -0.000137 0.000786 0.000006 -0.021416 11 H -0.001798 0.000786 -0.000138 0.000006 -0.021410 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021417 13 C 5.135820 0.377478 0.377507 0.377521 0.345259 14 H 0.377478 0.484105 -0.016371 -0.016385 -0.021393 15 H 0.377507 -0.016371 0.484080 -0.016362 -0.021436 16 H 0.377521 -0.016385 -0.016362 0.484018 -0.021422 17 P 0.345259 -0.021393 -0.021436 -0.021422 13.149989 Mulliken atomic charges: 1 1 C -0.511132 2 H 0.193266 3 H 0.193235 4 H 0.193233 5 C -0.511150 6 H 0.193211 7 H 0.193209 8 H 0.193251 9 C -0.511212 10 H 0.193213 11 H 0.193174 12 H 0.193215 13 C -0.511150 14 H 0.193210 15 H 0.193211 16 H 0.193249 17 P 0.725969 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068602 5 C 0.068520 9 C 0.068389 13 C 0.068520 17 P 0.725969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269627 2 H 0.068879 3 H 0.068802 4 H 0.068796 5 C -0.269591 6 H 0.068812 7 H 0.068744 8 H 0.068905 9 C -0.269417 10 H 0.068772 11 H 0.068694 12 H 0.068778 13 C -0.269591 14 H 0.068751 15 H 0.068812 16 H 0.068898 17 P 1.252582 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063150 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063129 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063173 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063130 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.252582 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5827.7320 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.9495 Y= 1.2723 Z= 0.0000 Tot= 25.9807 Quadrupole moment (field-independent basis, Debye-Ang): XX= 108.9357 YY= -30.9262 ZZ= -31.2627 XY= 6.8759 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 93.3535 YY= -46.5085 ZZ= -46.8450 XY= 6.8759 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 248.4539 YYY= -26.3526 ZZZ= 0.0001 XYY= -165.9336 XXY= 28.8939 XXZ= 0.0016 XZZ= -167.7543 YZZ= -6.6468 YYZ= -0.0016 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1663.7752 YYYY= -249.8089 ZZZZ= -235.0570 XXXY= 66.1904 XXXZ= 0.0282 YYYX= -147.0506 YYYZ= -0.0024 ZZZX= -0.0055 ZZZY= 0.0042 XXYY= -974.7790 XXZZ= -982.4451 YYZZ= -79.6581 XXYZ= 0.0033 YYXZ= -0.0062 ZZXY= -30.0318 N-N= 2.626382048126D+02 E-N=-1.693491984846D+03 KE= 4.978516002736D+02 Exact polarizability: 60.540 0.005 60.532 0.000 0.000 60.529 Approx polarizability: 83.321 0.008 83.307 0.000 0.000 83.305 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 --- -16.6401 -0.0030 -0.0019 -0.0014 4.1223 16.1794 Low frequencies --- 153.2905 183.0706 190.9459 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 -- 153.2720 183.0322 190.9063 Red. masses -- 1.0082 1.0256 1.0252 Frc consts -- 0.0140 0.0202 0.0220 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 0.00 0.01 0.00 0.00 -0.02 2 1 0.00 0.00 -0.30 0.00 0.00 0.45 0.00 0.00 0.18 3 1 -0.01 -0.27 0.16 -0.01 0.38 -0.21 0.02 0.18 -0.13 4 1 0.01 0.27 0.16 0.01 -0.38 -0.21 -0.02 -0.18 -0.13 5 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 0.01 0.00 6 1 0.21 -0.15 0.00 0.05 0.01 0.00 0.24 -0.17 0.00 7 1 0.00 0.23 -0.13 0.01 0.05 -0.04 -0.02 0.29 -0.15 8 1 -0.22 -0.08 0.13 -0.02 0.01 -0.01 -0.29 -0.09 0.15 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 10 1 0.26 0.10 -0.16 0.30 0.09 -0.16 -0.25 -0.10 0.18 11 1 0.00 0.00 0.31 0.00 0.00 0.39 0.00 0.00 -0.29 12 1 -0.26 -0.10 -0.16 -0.30 -0.09 -0.16 0.25 0.10 0.18 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.02 -0.01 0.00 14 1 0.00 -0.23 -0.13 -0.01 -0.05 -0.04 0.02 -0.28 -0.14 15 1 -0.21 0.15 0.00 -0.05 -0.01 0.00 -0.22 0.16 0.00 16 1 0.22 0.08 0.13 0.02 -0.01 -0.01 0.27 0.08 0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 193.1649 218.5602 220.5728 Red. masses -- 1.0258 2.3302 2.3344 Frc consts -- 0.0226 0.0656 0.0669 IR Inten -- 0.0007 0.0003 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.17 0.00 0.18 0.00 2 1 0.02 0.03 0.00 0.00 0.00 0.27 0.17 0.24 0.00 3 1 -0.01 0.03 0.00 -0.15 0.02 0.23 -0.09 0.25 0.00 4 1 -0.01 0.03 0.00 0.15 -0.02 0.23 -0.09 0.25 0.00 5 6 0.01 -0.01 0.00 -0.14 0.10 0.00 -0.08 -0.11 0.10 6 1 0.34 -0.24 0.00 -0.20 0.14 0.00 -0.16 -0.24 0.00 7 1 0.01 0.33 -0.21 -0.15 0.21 0.12 -0.08 -0.12 0.20 8 1 -0.30 -0.12 0.20 -0.25 0.07 -0.12 -0.09 -0.12 0.21 9 6 -0.02 -0.01 0.00 0.00 0.00 -0.17 0.17 0.06 0.00 10 1 -0.03 0.00 0.00 -0.05 0.14 -0.23 0.26 0.00 0.00 11 1 -0.02 -0.03 0.01 0.00 0.00 -0.25 0.17 0.25 0.00 12 1 -0.04 0.00 0.00 0.05 -0.14 -0.23 0.26 0.00 0.00 13 6 0.01 -0.01 0.00 0.14 -0.10 0.00 -0.08 -0.12 -0.10 14 1 0.01 0.34 0.22 0.15 -0.21 0.12 -0.08 -0.12 -0.20 15 1 0.35 -0.25 0.00 0.20 -0.14 0.00 -0.16 -0.24 0.00 16 1 -0.32 -0.12 -0.21 0.25 -0.07 -0.12 -0.09 -0.12 -0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 267.7776 268.1454 270.8646 Red. masses -- 2.4718 2.4718 2.4784 Frc consts -- 0.1044 0.1047 0.1071 IR Inten -- 1.7539 1.7691 1.7616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 -0.14 0.01 0.00 0.02 0.15 0.00 2 1 0.00 0.00 0.26 -0.11 0.03 0.01 0.28 0.25 0.00 3 1 -0.23 0.00 0.25 -0.16 0.02 0.01 -0.12 0.25 0.00 4 1 0.24 0.00 0.25 -0.14 0.02 0.01 -0.12 0.25 0.00 5 6 -0.08 -0.11 -0.04 0.11 -0.04 -0.09 -0.06 0.09 -0.11 6 1 -0.16 -0.22 -0.14 0.25 0.02 -0.01 -0.03 0.26 0.00 7 1 -0.08 -0.11 0.07 0.11 -0.17 -0.32 -0.06 0.21 -0.08 8 1 -0.09 -0.12 0.06 0.24 0.01 -0.05 -0.16 0.06 -0.34 9 6 0.00 0.00 0.15 0.13 0.08 0.00 0.08 -0.12 0.00 10 1 0.06 -0.23 0.26 0.27 -0.02 0.01 0.11 -0.14 0.00 11 1 0.00 -0.01 0.26 0.13 0.36 0.01 0.08 -0.05 0.00 12 1 -0.08 0.23 0.26 0.27 0.00 0.01 0.10 -0.14 0.00 13 6 0.08 0.11 -0.05 0.11 -0.03 0.09 -0.06 0.09 0.10 14 1 0.08 0.12 0.05 0.12 -0.16 0.33 -0.06 0.21 0.08 15 1 0.15 0.22 -0.14 0.26 0.04 0.00 -0.03 0.26 0.00 16 1 0.07 0.12 0.06 0.25 0.01 0.05 -0.16 0.06 0.34 17 15 0.00 0.00 -0.13 -0.13 -0.01 0.00 0.01 -0.13 0.00 10 11 12 A A A Frequencies -- 613.6834 753.3106 754.3808 Red. masses -- 3.9137 3.5659 3.5758 Frc consts -- 0.8684 1.1923 1.1990 IR Inten -- 0.0000 4.1672 4.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.00 -0.01 -0.05 0.00 0.32 0.00 0.00 2 1 0.25 0.00 0.00 0.27 0.05 0.00 0.34 0.00 0.00 3 1 0.25 0.00 0.00 -0.15 0.08 -0.02 0.32 0.00 0.00 4 1 0.25 0.00 0.00 -0.15 0.08 0.02 0.34 0.00 0.00 5 6 -0.09 -0.12 -0.21 0.06 0.03 0.14 0.00 0.07 0.11 6 1 -0.08 -0.11 -0.21 0.09 0.22 0.26 0.16 0.10 0.20 7 1 -0.09 -0.12 -0.20 0.06 0.17 0.14 0.00 -0.08 -0.13 8 1 -0.08 -0.12 -0.20 -0.03 0.00 -0.10 0.16 0.12 0.18 9 6 -0.09 0.24 0.00 -0.12 0.28 0.00 -0.01 -0.11 0.00 10 1 -0.08 0.23 0.00 -0.06 0.26 -0.01 0.16 -0.21 -0.01 11 1 -0.09 0.23 0.00 -0.12 0.40 0.00 -0.01 0.18 0.00 12 1 -0.08 0.23 0.00 -0.06 0.26 0.01 0.15 -0.19 0.02 13 6 -0.09 -0.12 0.21 0.06 0.03 -0.14 -0.01 0.05 -0.10 14 1 -0.09 -0.12 0.20 0.06 0.17 -0.13 -0.01 -0.09 0.16 15 1 -0.08 -0.11 0.21 0.09 0.22 -0.26 0.16 0.09 -0.19 16 1 -0.08 -0.12 0.20 -0.03 0.00 0.10 0.15 0.11 -0.16 17 15 0.00 0.00 0.00 0.00 -0.18 0.00 -0.18 0.00 -0.01 13 14 15 A A A Frequencies -- 754.4055 820.3301 820.6546 Red. masses -- 3.5769 1.1712 1.1712 Frc consts -- 1.1994 0.4643 0.4647 IR Inten -- 4.2125 0.0015 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.08 2 1 0.02 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.18 3 1 0.27 0.02 -0.06 0.00 0.01 0.00 0.39 0.03 -0.12 4 1 -0.24 -0.02 -0.06 0.00 -0.01 0.00 -0.39 -0.03 -0.12 5 6 -0.10 -0.14 -0.20 0.00 0.06 -0.03 0.06 0.00 -0.02 6 1 -0.02 -0.03 -0.10 -0.09 -0.28 -0.26 -0.21 -0.09 -0.18 7 1 -0.10 -0.14 -0.32 0.00 -0.14 0.09 0.05 0.17 0.36 8 1 -0.08 -0.13 -0.30 0.09 0.08 0.37 -0.18 -0.08 -0.05 9 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.03 10 1 -0.06 0.24 -0.07 -0.09 0.36 -0.11 0.04 -0.13 0.04 11 1 0.00 0.01 -0.10 0.00 0.00 -0.17 0.00 0.00 0.07 12 1 0.08 -0.26 -0.07 0.09 -0.36 -0.11 -0.04 0.13 0.04 13 6 0.10 0.15 -0.21 0.00 -0.06 -0.03 -0.06 0.00 -0.02 14 1 0.10 0.13 -0.31 0.00 0.14 0.09 -0.05 -0.17 0.36 15 1 0.03 0.04 -0.12 0.09 0.28 -0.26 0.21 0.09 -0.18 16 1 0.09 0.14 -0.31 -0.09 -0.08 0.37 0.18 0.08 -0.05 17 15 -0.01 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.6009 970.9379 971.4216 Red. masses -- 1.1707 1.3003 1.3011 Frc consts -- 0.4656 0.7222 0.7234 IR Inten -- 0.0030 0.0025 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.08 2 1 0.45 0.10 0.00 -0.38 -0.06 0.00 0.00 0.00 -0.14 3 1 -0.23 0.16 -0.03 0.19 -0.12 0.04 0.33 0.03 -0.08 4 1 -0.23 0.16 0.03 0.19 -0.12 -0.03 -0.32 -0.04 -0.08 5 6 -0.04 0.02 0.00 -0.04 -0.05 0.05 -0.07 0.05 0.00 6 1 0.08 -0.05 0.00 0.15 0.22 0.27 0.12 -0.08 0.00 7 1 -0.03 -0.16 -0.17 -0.03 0.01 -0.22 -0.06 -0.22 -0.25 8 1 0.14 0.08 0.17 0.02 -0.03 -0.22 0.19 0.13 0.24 9 6 0.07 0.03 0.00 0.08 0.03 0.00 0.00 0.00 -0.08 10 1 -0.22 0.16 0.04 -0.17 0.14 0.03 0.07 -0.31 0.08 11 1 0.06 -0.46 0.00 0.07 -0.37 0.00 0.00 0.00 0.14 12 1 -0.23 0.16 -0.03 -0.17 0.13 -0.04 -0.08 0.31 0.08 13 6 -0.04 0.03 0.00 -0.04 -0.05 -0.05 0.07 -0.05 0.00 14 1 -0.03 -0.16 0.17 -0.04 0.01 0.22 0.06 0.22 -0.24 15 1 0.08 -0.06 0.00 0.15 0.21 -0.27 -0.11 0.08 0.00 16 1 0.14 0.08 -0.17 0.02 -0.03 0.22 -0.19 -0.13 0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1012.9658 1012.9700 1013.4370 Red. masses -- 1.5946 1.5952 1.5942 Frc consts -- 0.9640 0.9644 0.9647 IR Inten -- 77.7235 77.6603 77.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.01 0.10 -0.01 0.09 0.00 2 1 -0.13 -0.02 0.03 -0.02 0.00 -0.19 -0.42 -0.06 0.00 3 1 0.09 -0.08 0.03 0.39 0.05 -0.10 0.18 -0.15 0.05 4 1 0.19 -0.06 0.00 -0.36 -0.07 -0.10 0.18 -0.15 -0.05 5 6 0.08 0.03 -0.04 -0.01 -0.02 0.05 -0.05 0.08 -0.02 6 1 -0.21 -0.13 -0.23 0.09 0.16 0.19 0.07 -0.19 -0.12 7 1 0.07 0.11 0.37 0.00 0.06 -0.07 -0.04 -0.25 -0.11 8 1 -0.15 -0.05 0.10 0.03 -0.01 -0.11 0.19 0.15 0.37 9 6 0.09 0.04 -0.01 0.01 0.00 0.10 -0.02 0.03 0.00 10 1 -0.22 0.10 0.07 -0.10 0.40 -0.09 0.00 0.04 -0.01 11 1 0.08 -0.43 0.03 0.01 -0.06 -0.20 -0.02 0.10 0.00 12 1 -0.24 0.20 -0.04 0.04 -0.36 -0.11 0.00 0.03 0.01 13 6 0.08 0.02 0.02 0.03 0.03 0.06 -0.05 0.08 0.02 14 1 0.07 0.13 -0.34 0.02 -0.03 -0.17 -0.04 -0.25 0.11 15 1 -0.18 -0.08 0.18 -0.15 -0.18 0.24 0.07 -0.20 0.12 16 1 -0.14 -0.05 -0.06 -0.07 -0.01 -0.13 0.19 0.15 -0.37 17 15 -0.09 -0.04 0.01 -0.01 -0.01 -0.09 0.04 -0.09 0.00 22 23 24 A A A Frequencies -- 1359.3982 1360.1782 1361.1445 Red. masses -- 1.2073 1.2065 1.2068 Frc consts -- 1.3145 1.3152 1.3173 IR Inten -- 20.9434 20.8913 20.9338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 2 1 0.03 0.01 0.00 0.00 0.00 0.02 0.45 0.19 0.00 3 1 0.03 0.01 -0.02 0.00 -0.01 0.00 0.45 -0.09 -0.17 4 1 0.03 0.01 0.02 0.00 0.01 0.00 0.45 -0.09 0.17 5 6 -0.02 -0.03 -0.04 -0.03 -0.04 -0.08 -0.02 -0.02 -0.03 6 1 0.11 0.17 0.13 0.20 0.28 0.21 0.09 0.09 0.08 7 1 -0.02 0.14 0.20 -0.03 0.19 0.36 -0.01 0.08 0.13 8 1 0.13 0.02 0.21 0.19 0.04 0.36 0.09 0.02 0.12 9 6 0.03 -0.10 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 10 1 -0.22 0.37 -0.16 -0.01 0.00 0.00 0.11 -0.16 0.06 11 1 0.03 0.45 0.00 0.00 0.00 0.02 -0.02 -0.20 0.00 12 1 -0.22 0.37 0.16 0.01 0.00 0.00 0.11 -0.16 -0.06 13 6 -0.02 -0.03 0.04 0.03 0.04 -0.08 -0.02 -0.02 0.03 14 1 -0.02 0.14 -0.20 0.03 -0.19 0.36 -0.01 0.08 -0.14 15 1 0.11 0.17 -0.13 -0.20 -0.28 0.21 0.09 0.09 -0.08 16 1 0.13 0.02 -0.21 -0.19 -0.04 0.35 0.09 0.02 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.6037 1452.9003 1453.3993 Red. masses -- 1.1841 1.0493 1.0493 Frc consts -- 1.3453 1.3051 1.3059 IR Inten -- 0.0027 0.0155 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.02 2 1 0.27 0.12 0.00 -0.21 -0.10 0.00 0.00 0.00 -0.24 3 1 0.27 -0.05 -0.10 0.10 0.31 -0.23 -0.09 0.12 -0.02 4 1 0.27 -0.05 0.10 0.10 0.31 0.23 0.09 -0.12 -0.02 5 6 0.02 0.03 0.05 -0.02 0.01 0.00 0.02 0.02 -0.02 6 1 -0.14 -0.20 -0.15 0.20 -0.15 0.00 0.12 0.16 0.11 7 1 0.02 -0.14 -0.25 -0.01 -0.05 0.15 0.01 -0.39 0.10 8 1 -0.14 -0.03 -0.25 0.05 0.03 -0.16 -0.37 -0.11 0.09 9 6 0.02 -0.06 0.00 0.04 0.01 0.00 0.00 0.00 0.02 10 1 -0.14 0.23 -0.10 -0.26 -0.20 0.24 0.18 -0.06 -0.02 11 1 0.02 0.28 0.00 0.03 0.23 0.00 0.00 0.00 -0.29 12 1 -0.14 0.23 0.10 -0.26 -0.20 -0.24 -0.18 0.06 -0.02 13 6 0.02 0.03 -0.05 -0.02 0.01 0.00 -0.02 -0.02 -0.02 14 1 0.02 -0.14 0.25 -0.01 -0.04 -0.15 -0.01 0.39 0.10 15 1 -0.14 -0.20 0.15 0.20 -0.15 0.00 -0.12 -0.16 0.11 16 1 -0.14 -0.03 0.25 0.05 0.03 0.16 0.37 0.11 0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.9067 1460.6567 1461.6369 Red. masses -- 1.0491 1.0434 1.0434 Frc consts -- 1.3066 1.3116 1.3133 IR Inten -- 0.0008 0.0246 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.38 0.18 0.09 0.00 0.00 0.00 -0.36 3 1 0.15 -0.20 0.03 -0.09 -0.26 0.20 -0.15 0.19 -0.03 4 1 -0.15 0.20 0.03 -0.09 -0.27 -0.20 0.15 -0.19 -0.03 5 6 -0.03 0.02 0.00 -0.01 -0.02 0.02 -0.02 0.02 0.00 6 1 0.29 -0.21 -0.01 -0.09 -0.13 -0.09 0.30 -0.20 0.00 7 1 -0.02 -0.06 0.22 -0.01 0.31 -0.07 -0.02 -0.09 0.24 8 1 0.08 0.05 -0.23 0.29 0.09 -0.07 0.05 0.04 -0.23 9 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 -0.03 10 1 0.23 -0.07 -0.03 -0.21 -0.16 0.19 -0.22 0.07 0.03 11 1 0.00 0.00 -0.36 0.02 0.19 0.00 0.00 0.00 0.35 12 1 -0.23 0.07 -0.03 -0.21 -0.17 -0.19 0.22 -0.07 0.03 13 6 0.03 -0.02 0.00 -0.01 -0.02 -0.02 0.02 -0.02 0.00 14 1 0.02 0.06 0.22 -0.01 0.31 0.08 0.02 0.09 0.24 15 1 -0.29 0.21 -0.01 -0.10 -0.13 0.09 -0.30 0.20 0.00 16 1 -0.08 -0.05 -0.23 0.29 0.09 0.07 -0.05 -0.04 -0.23 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.2105 1480.3148 1481.1097 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3440 1.3441 1.3456 IR Inten -- 25.7756 25.5145 25.7443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.44 -0.21 -0.10 0.00 -0.03 -0.01 0.00 3 1 0.19 -0.24 0.03 0.10 0.28 -0.22 0.04 0.06 -0.05 4 1 -0.19 0.23 0.03 0.10 0.29 0.22 0.04 0.06 0.05 5 6 0.01 0.01 -0.01 0.00 -0.02 0.02 0.03 -0.01 -0.01 6 1 0.07 0.09 0.06 -0.24 -0.04 -0.10 -0.29 0.29 0.04 7 1 0.01 -0.24 0.04 0.00 0.33 -0.19 0.02 -0.05 -0.24 8 1 -0.23 -0.07 0.04 0.25 0.07 0.04 -0.18 -0.08 0.30 9 6 0.00 0.00 -0.03 -0.02 0.00 0.00 0.02 0.01 0.00 10 1 -0.28 0.10 0.03 0.13 0.09 -0.11 -0.20 -0.18 0.20 11 1 0.00 0.00 0.43 -0.01 -0.14 0.00 0.02 0.19 0.00 12 1 0.28 -0.10 0.03 0.14 0.09 0.11 -0.20 -0.18 -0.20 13 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.03 -0.01 0.01 14 1 -0.01 0.23 0.04 0.00 0.33 0.19 0.02 -0.05 0.24 15 1 -0.06 -0.09 0.06 -0.24 -0.04 0.10 -0.29 0.29 -0.04 16 1 0.22 0.07 0.04 0.25 0.07 -0.04 -0.18 -0.08 -0.30 17 15 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3063.6135 3063.9902 3064.2596 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7143 5.7151 IR Inten -- 4.8113 4.8670 4.8639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 2 1 0.09 -0.26 0.00 -0.13 0.38 0.00 0.00 -0.01 0.00 3 1 0.09 0.14 0.24 -0.13 -0.19 -0.33 0.00 0.01 0.01 4 1 0.09 0.14 -0.24 -0.13 -0.19 0.33 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.02 0.03 6 1 0.02 0.02 -0.04 0.09 0.13 -0.22 0.14 0.19 -0.32 7 1 -0.05 0.00 0.00 -0.26 0.00 0.00 -0.41 0.00 0.00 8 1 0.01 -0.04 0.00 0.09 -0.25 0.00 0.14 -0.38 0.00 9 6 -0.01 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.17 -0.23 -0.41 -0.06 -0.08 -0.15 0.00 0.00 0.01 11 1 0.49 0.01 0.00 0.19 0.00 0.00 0.00 0.00 0.00 12 1 -0.17 -0.23 0.41 -0.06 -0.08 0.15 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.02 0.03 14 1 -0.05 0.00 0.00 -0.25 0.00 0.00 0.41 0.00 0.00 15 1 0.02 0.02 0.04 0.09 0.12 0.21 -0.14 -0.19 -0.33 16 1 0.01 -0.04 0.00 0.09 -0.24 0.00 -0.14 0.39 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3066.0891 3156.8779 3157.3241 Red. masses -- 1.0333 1.1056 1.1058 Frc consts -- 5.7232 6.4915 6.4945 IR Inten -- 0.0685 0.0257 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 2 1 -0.10 0.28 0.00 0.00 0.00 -0.01 -0.12 0.33 0.00 3 1 -0.10 -0.14 -0.24 0.14 0.20 0.33 0.06 0.08 0.15 4 1 -0.10 -0.14 0.24 -0.14 -0.20 0.33 0.06 0.08 -0.15 5 6 -0.01 -0.01 -0.02 0.02 -0.02 0.00 0.02 0.03 -0.02 6 1 -0.10 -0.15 0.25 0.01 0.00 -0.01 -0.12 -0.17 0.30 7 1 0.31 0.00 0.00 -0.20 0.00 0.00 -0.18 0.01 0.00 8 1 -0.10 0.29 0.00 -0.07 0.21 0.00 0.07 -0.17 0.00 9 6 -0.01 0.02 0.00 0.00 0.00 0.07 -0.06 -0.02 0.00 10 1 -0.08 -0.11 -0.19 -0.17 -0.24 -0.40 0.08 0.12 0.22 11 1 0.23 0.00 0.00 0.00 0.00 0.01 0.52 0.00 0.00 12 1 -0.08 -0.11 0.19 0.17 0.24 -0.40 0.08 0.12 -0.22 13 6 -0.01 -0.01 0.02 -0.02 0.02 0.00 0.02 0.03 0.02 14 1 0.31 0.00 0.00 0.20 0.00 0.00 -0.17 0.01 0.00 15 1 -0.10 -0.15 -0.25 -0.01 0.00 -0.01 -0.12 -0.17 -0.30 16 1 -0.10 0.29 0.00 0.07 -0.20 0.00 0.07 -0.18 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.5332 3157.5443 3157.9471 Red. masses -- 1.1040 1.1038 1.1038 Frc consts -- 6.4849 6.4839 6.4856 IR Inten -- 0.0087 0.0287 0.0787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.06 0.00 0.00 0.00 0.05 2 1 0.04 -0.10 0.00 -0.17 0.46 0.00 0.00 0.00 0.01 3 1 -0.05 -0.07 -0.12 0.08 0.10 0.18 -0.13 -0.18 -0.31 4 1 0.02 0.02 -0.04 0.09 0.12 -0.22 0.13 0.18 -0.30 5 6 0.04 -0.05 0.01 -0.01 0.02 0.00 0.04 0.02 -0.03 6 1 0.06 0.06 -0.13 -0.02 -0.02 0.04 -0.14 -0.20 0.35 7 1 -0.40 -0.01 0.00 0.14 0.00 0.00 -0.34 0.00 -0.01 8 1 -0.18 0.52 0.00 0.06 -0.18 0.00 0.03 -0.08 -0.01 9 6 -0.01 0.00 -0.04 0.05 0.02 -0.01 0.00 0.00 0.03 10 1 0.11 0.16 0.27 -0.05 -0.08 -0.14 -0.07 -0.11 -0.18 11 1 0.09 0.00 -0.01 -0.46 0.01 0.00 0.00 0.00 0.00 12 1 -0.08 -0.12 0.19 -0.09 -0.14 0.24 0.07 0.10 -0.17 13 6 -0.03 0.04 0.01 -0.03 0.03 0.01 -0.04 -0.02 -0.03 14 1 0.31 0.01 0.00 0.29 0.01 0.00 0.34 0.00 -0.01 15 1 -0.04 -0.05 -0.09 -0.04 -0.05 -0.09 0.14 0.20 0.35 16 1 0.14 -0.40 0.00 0.13 -0.38 0.00 -0.03 0.08 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.4611 3159.5004 3159.7513 Red. masses -- 1.1045 1.1045 1.1045 Frc consts -- 6.4960 6.4964 6.4974 IR Inten -- 3.6793 3.6005 3.6683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 2 1 0.08 -0.21 0.00 0.00 -0.01 -0.01 -0.17 0.46 0.00 3 1 -0.04 -0.05 -0.09 0.14 0.20 0.34 0.09 0.11 0.21 4 1 -0.03 -0.04 0.08 -0.15 -0.20 0.34 0.08 0.11 -0.20 5 6 -0.05 0.02 0.01 0.02 0.03 -0.02 -0.01 -0.04 0.03 6 1 0.04 0.07 -0.12 -0.12 -0.17 0.30 0.14 0.19 -0.33 7 1 0.49 0.00 0.00 -0.18 0.00 0.00 0.13 -0.01 0.01 8 1 0.10 -0.32 0.00 0.06 -0.16 0.00 -0.10 0.27 0.01 9 6 -0.04 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 10 1 0.05 0.07 0.13 0.12 0.17 0.28 0.04 0.06 0.11 11 1 0.34 0.00 0.00 0.01 0.00 -0.01 0.24 0.00 0.00 12 1 0.05 0.08 -0.14 -0.12 -0.17 0.28 0.04 0.06 -0.11 13 6 -0.05 0.02 -0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.03 14 1 0.48 0.00 0.00 0.20 0.00 0.00 0.13 -0.01 -0.01 15 1 0.03 0.07 0.11 0.12 0.17 0.30 0.14 0.19 0.34 16 1 0.11 -0.33 0.00 -0.05 0.14 0.00 -0.10 0.28 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 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 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.43576 545.63963 545.71475 X 0.96972 -0.00067 -0.24421 Y 0.24419 -0.00720 0.96970 Z 0.00241 0.99997 0.00682 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15874 0.15872 Rotational constants (GHZ): 3.30881 3.30757 3.30711 Zero-point vibrational energy 400771.4 (Joules/Mol) 95.78666 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.52 263.34 274.67 277.92 314.46 (Kelvin) 317.35 385.27 385.80 389.71 882.95 1083.84 1085.38 1085.42 1180.27 1180.74 1182.10 1396.96 1397.66 1457.43 1457.44 1458.11 1955.87 1956.99 1958.38 1997.89 2090.40 2091.11 2091.84 2101.56 2102.97 2129.69 2129.84 2130.98 4407.85 4408.39 4408.78 4411.41 4542.04 4542.68 4542.98 4543.00 4543.58 4545.75 4545.81 4546.17 Zero-point correction= 0.152646 (Hartree/Particle) Thermal correction to Energy= 0.161209 Thermal correction to Enthalpy= 0.162153 Thermal correction to Gibbs Free Energy= 0.121045 Sum of electronic and zero-point Energies= -500.674357 Sum of electronic and thermal Energies= -500.665794 Sum of electronic and thermal Enthalpies= -500.664850 Sum of electronic and thermal Free Energies= -500.705958 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.160 30.341 86.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.588 Vibrational 99.383 24.379 20.492 Vibration 1 0.619 1.899 2.631 Vibration 2 0.631 1.863 2.297 Vibration 3 0.634 1.852 2.219 Vibration 4 0.635 1.849 2.197 Vibration 5 0.646 1.813 1.971 Vibration 6 0.647 1.810 1.954 Vibration 7 0.673 1.732 1.611 Vibration 8 0.673 1.732 1.608 Vibration 9 0.675 1.727 1.591 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.210453D-55 -55.676845 -128.200672 Total V=0 0.342912D+15 14.535183 33.468496 Vib (Bot) 0.427071D-68 -68.369500 -157.426592 Vib (Bot) 1 0.132167D+01 0.121124 0.278899 Vib (Bot) 2 0.109620D+01 0.039888 0.091845 Vib (Bot) 3 0.104802D+01 0.020371 0.046906 Vib (Bot) 4 0.103491D+01 0.014903 0.034314 Vib (Bot) 5 0.905576D+00 -0.043075 -0.099185 Vib (Bot) 6 0.896558D+00 -0.047422 -0.109193 Vib (Bot) 7 0.722539D+00 -0.141139 -0.324984 Vib (Bot) 8 0.721414D+00 -0.141816 -0.326543 Vib (Bot) 9 0.713184D+00 -0.146799 -0.338016 Vib (Bot) 10 0.239887D+00 -0.619993 -1.427587 Vib (V=0) 0.695869D+02 1.842527 4.242576 Vib (V=0) 1 0.191309D+01 0.281735 0.648719 Vib (V=0) 2 0.170484D+01 0.231684 0.533472 Vib (V=0) 3 0.166119D+01 0.220418 0.507532 Vib (V=0) 4 0.164936D+01 0.217317 0.500390 Vib (V=0) 5 0.153444D+01 0.185950 0.428166 Vib (V=0) 6 0.152656D+01 0.183713 0.423014 Vib (V=0) 7 0.137867D+01 0.139461 0.321120 Vib (V=0) 8 0.137775D+01 0.139169 0.320449 Vib (V=0) 9 0.137099D+01 0.137036 0.315536 Vib (V=0) 10 0.105457D+01 0.023075 0.053131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144263D+06 5.159154 11.879391 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067099 -0.000002624 -0.000001072 2 1 0.000017157 -0.000037061 -0.000000027 3 1 0.000031989 -0.000001889 0.000020005 4 1 0.000032021 -0.000001807 -0.000020028 5 6 -0.000013421 -0.000025527 -0.000040055 6 1 0.000015221 -0.000005276 -0.000036719 7 1 -0.000035495 0.000007763 -0.000024648 8 1 -0.000015236 -0.000035242 -0.000007060 9 6 -0.000012504 0.000019970 0.000000552 10 1 0.000017573 0.000031680 0.000020274 11 1 -0.000022051 0.000029766 0.000000119 12 1 0.000017318 0.000031372 -0.000019840 13 6 -0.000011340 -0.000026331 0.000040513 14 1 -0.000035465 0.000004321 0.000022657 15 1 0.000011643 -0.000003182 0.000036211 16 1 -0.000011958 -0.000034434 0.000008930 17 15 -0.000052551 0.000048501 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067099 RMS 0.000025855 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 --- 0.00090 0.00135 0.00144 0.00149 0.00405 Eigenvalues --- 0.00413 0.00707 0.00709 0.00724 0.03859 Eigenvalues --- 0.03863 0.03867 0.03916 0.05212 0.05224 Eigenvalues --- 0.05224 0.06174 0.06184 0.09883 0.09887 Eigenvalues --- 0.09891 0.10161 0.10169 0.10181 0.11141 Eigenvalues --- 0.11151 0.15967 0.15979 0.15993 0.20324 Eigenvalues --- 0.35730 0.35754 0.35754 0.56660 0.64934 Eigenvalues --- 0.64941 0.64999 0.72713 0.72723 0.72732 Eigenvalues --- 0.83491 0.83504 0.83514 0.86486 0.86511 Angle between quadratic step and forces= 74.10 degrees. Linear search not attempted -- first point. TrRot= -0.000124 0.000892 -0.000070 -0.000041 -0.000007 -0.000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 6.77589 0.00007 0.00000 0.00023 0.00015 6.77603 Y1 0.49986 0.00000 0.00000 0.00102 0.00136 0.50121 Z1 -0.00003 0.00000 0.00000 -0.00010 -0.00012 -0.00015 X2 6.06990 0.00002 0.00000 0.00042 0.00049 6.07039 Y2 2.44158 -0.00004 0.00000 0.00097 0.00137 2.44296 Z2 0.00034 0.00000 0.00000 -0.00053 -0.00056 -0.00022 X3 6.07219 0.00003 0.00000 0.00043 0.00028 6.07247 Y3 -0.47131 0.00000 0.00000 0.00061 0.00101 -0.47030 Z3 -1.68241 0.00002 0.00000 0.00015 0.00012 -1.68229 X4 6.07217 0.00003 0.00000 0.00033 0.00015 6.07232 Y4 -0.47197 0.00000 0.00000 0.00133 0.00173 -0.47024 Z4 1.68196 -0.00002 0.00000 0.00003 0.00000 1.68196 X5 11.35496 -0.00001 0.00000 0.00049 0.00051 11.35548 Y5 2.11805 -0.00003 0.00000 -0.00066 -0.00069 2.11736 Z5 2.80286 -0.00004 0.00000 -0.00052 -0.00051 2.80235 X6 10.67290 0.00002 0.00000 0.00897 0.00891 10.68182 Y6 1.15614 -0.00001 0.00000 -0.00669 -0.00666 1.14947 Z6 4.49938 -0.00004 0.00000 -0.00064 -0.00063 4.49874 X7 13.42104 -0.00004 0.00000 0.00042 0.00045 13.42149 Y7 2.12325 0.00001 0.00000 0.00720 0.00700 2.13025 Z7 2.81700 -0.00002 0.00000 -0.00648 -0.00646 2.81054 X8 10.67770 -0.00002 0.00000 -0.00705 -0.00686 10.67084 Y8 4.06992 -0.00004 0.00000 -0.00341 -0.00338 4.06654 Z8 2.81775 -0.00001 0.00000 0.00509 0.00509 2.82284 X9 11.35389 -0.00001 0.00000 -0.00144 -0.00178 11.35211 Y9 -2.73606 0.00002 0.00000 0.00046 0.00043 -2.73563 Z9 0.00003 0.00000 0.00000 0.00011 0.00011 0.00015 X10 10.67357 0.00002 0.00000 -0.00112 -0.00154 10.67204 Y10 -3.72484 0.00003 0.00000 0.00085 0.00087 -3.72396 Z10 -1.68181 0.00002 0.00000 -0.00012 -0.00012 -1.68193 X11 13.41988 -0.00002 0.00000 -0.00151 -0.00186 13.41803 Y11 -2.75145 0.00003 0.00000 0.00036 0.00017 -2.75129 Z11 -0.00041 0.00000 0.00000 0.00061 0.00063 0.00022 X12 10.67429 0.00002 0.00000 -0.00194 -0.00237 10.67191 Y12 -3.72455 0.00003 0.00000 0.00067 0.00070 -3.72385 Z12 1.68233 -0.00002 0.00000 -0.00010 -0.00009 1.68224 X13 11.35500 -0.00001 0.00000 0.00066 0.00072 11.35573 Y13 2.11802 -0.00003 0.00000 -0.00079 -0.00082 2.11721 Z13 -2.80286 0.00004 0.00000 0.00051 0.00052 -2.80234 X14 13.42109 -0.00004 0.00000 0.00057 0.00064 13.42173 Y14 2.12632 0.00000 0.00000 0.00398 0.00378 2.13010 Z14 -2.81520 0.00002 0.00000 0.00483 0.00485 -2.81035 X15 10.67588 0.00001 0.00000 0.00635 0.00635 10.68223 Y15 1.15402 0.00000 0.00000 -0.00483 -0.00480 1.14922 Z15 -4.49937 0.00004 0.00000 0.00064 0.00064 -4.49873 X16 10.67481 -0.00001 0.00000 -0.00395 -0.00372 10.67109 Y16 4.06886 -0.00003 0.00000 -0.00252 -0.00249 4.06636 Z16 -2.81956 0.00001 0.00000 -0.00346 -0.00346 -2.82301 X17 10.20880 -0.00005 0.00000 -0.00046 -0.00054 10.20825 Y17 0.50079 0.00005 0.00000 0.00036 0.00042 0.50121 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 9 minutes 51.6 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:17:30 2012.