Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80121/Gau-20548.inp" -scrdir="/home/scan-user-1/run/80121/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20551. 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 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415524.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=-5,140=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]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -5.49022 -2.92521 -0.00002 H -5.86374 -1.89774 0.00003 H -5.8624 -3.4393 -0.89021 H -5.86241 -3.43938 0.89011 C -3.06791 -2.06915 -1.48264 H -3.42911 -1.03732 -1.49217 H -1.97465 -2.06354 -1.48822 H -3.42605 -2.58022 -2.38028 C -3.06794 -2.06913 1.48264 H -3.42765 -2.57908 2.38028 H -1.97468 -2.06519 1.48919 H -3.42756 -1.03674 1.49119 C -3.06849 -4.63681 0.00002 H -1.97527 -4.64477 -0.00017 H -3.42816 -5.15978 0.89023 H -3.42848 -5.15991 -0.88998 P -3.67427 -2.92462 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 -5.490217 -2.925214 -0.000019 2 1 0 -5.863743 -1.897742 0.000025 3 1 0 -5.862395 -3.439295 -0.890209 4 1 0 -5.862411 -3.439381 0.890114 5 6 0 -3.067912 -2.069148 -1.482643 6 1 0 -3.429110 -1.037324 -1.492166 7 1 0 -1.974650 -2.063542 -1.488222 8 1 0 -3.426046 -2.580224 -2.380276 9 6 0 -3.067938 -2.069125 1.482641 10 1 0 -3.427652 -2.579080 2.380280 11 1 0 -1.974675 -2.065185 1.489191 12 1 0 -3.427563 -1.036744 1.491185 13 6 0 -3.068486 -4.636811 0.000022 14 1 0 -1.975271 -4.644765 -0.000171 15 1 0 -3.428160 -5.159781 0.890228 16 1 0 -3.428478 -5.159913 -0.889979 17 15 0 -3.674271 -2.924620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093261 0.000000 3 H 1.093268 1.780142 0.000000 4 H 1.093267 1.780144 1.780323 0.000000 5 C 2.966241 3.169283 3.168188 3.913661 0.000000 6 H 3.168405 2.982347 3.471699 4.167264 1.093259 7 H 3.913622 4.167423 4.167119 4.760683 1.093291 8 H 3.169455 3.474763 2.982298 4.167670 1.093254 9 C 2.966244 3.169235 3.913665 3.168244 2.965284 10 H 3.168565 3.473381 4.167018 2.981403 3.913006 11 H 3.913621 4.167793 4.760682 4.166749 3.166541 12 H 3.169314 2.983261 4.167937 3.473102 3.168416 13 C 2.965526 3.913561 3.167410 3.167352 2.964994 14 H 3.913017 4.760919 4.165940 4.165983 3.166290 15 H 3.168266 4.167184 3.472107 2.980831 3.913094 16 H 3.168071 4.167059 2.980684 3.471742 3.167663 17 P 1.815946 2.418319 2.417695 2.417693 1.815966 6 7 8 9 10 6 H 0.000000 7 H 1.780054 0.000000 8 H 1.780250 1.780245 0.000000 9 C 3.169311 3.165650 3.913003 0.000000 10 H 4.168075 4.164409 4.760556 1.093254 0.000000 11 H 3.472804 2.977413 4.164675 1.093290 1.780244 12 H 2.983351 3.470178 4.167798 1.093258 1.780250 13 C 3.913180 3.167501 3.165947 2.964991 3.166842 14 H 4.165733 2.979431 3.468714 3.166477 3.470304 15 H 4.761350 4.166103 4.165371 3.167470 2.979979 16 H 4.166338 3.472611 2.979226 3.913092 4.165969 17 P 2.418377 2.417638 2.417837 1.815967 2.417840 11 12 13 14 15 11 H 0.000000 12 H 1.780050 0.000000 13 C 3.166592 3.913181 0.000000 14 H 2.978663 4.165466 1.093244 0.000000 15 H 3.471008 4.166603 1.093311 1.780151 0.000000 16 H 4.165493 4.761351 1.093312 1.780153 1.780207 17 P 2.417632 2.418382 1.816198 2.417747 2.418475 16 17 16 H 0.000000 17 P 2.418473 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): 3.3112544 3.3099078 3.3094054 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 262.7211985332 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= 3.39D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=48791460. 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) = -500.827003076 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.10554880D+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=48718467. 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 2.73D+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 3.48D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.08D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.29D-09 1.20D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.97D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.58D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.50 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 -- -77.34281 -10.37611 -10.37608 -10.37608 -10.37607 Alpha occ. eigenvalues -- -6.80824 -4.96979 -4.96979 -4.96978 -0.99287 Alpha occ. eigenvalues -- -0.89095 -0.89090 -0.89085 -0.73301 -0.63384 Alpha occ. eigenvalues -- -0.63381 -0.63377 -0.60231 -0.60228 -0.57880 Alpha occ. eigenvalues -- -0.57876 -0.57874 -0.53936 -0.53931 -0.53929 Alpha virt. eigenvalues -- -0.11007 -0.10998 -0.10985 -0.10155 -0.05074 Alpha virt. eigenvalues -- -0.04132 -0.04130 -0.03830 -0.03825 -0.03820 Alpha virt. eigenvalues -- 0.00639 0.00641 0.00644 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02560 0.19717 0.19727 0.19731 0.24763 Alpha virt. eigenvalues -- 0.24765 0.29672 0.43570 0.43581 0.43593 Alpha virt. eigenvalues -- 0.46730 0.46739 0.46741 0.47414 0.56959 Alpha virt. eigenvalues -- 0.56960 0.57679 0.57699 0.57725 0.68538 Alpha virt. eigenvalues -- 0.68549 0.68556 0.69730 0.69732 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71631 0.71645 0.71646 0.74113 Alpha virt. eigenvalues -- 0.74115 0.81623 0.81630 0.81632 1.09550 Alpha virt. eigenvalues -- 1.09581 1.09611 1.22822 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23836 1.30733 1.30733 1.50532 1.50589 Alpha virt. eigenvalues -- 1.50647 1.75135 1.85229 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87442 1.87442 1.88007 1.88009 Alpha virt. eigenvalues -- 1.88017 1.93273 1.93277 1.93279 1.96557 Alpha virt. eigenvalues -- 1.96564 1.96567 2.14677 2.14680 2.14691 Alpha virt. eigenvalues -- 2.19112 2.19122 2.19128 2.19416 2.19420 Alpha virt. eigenvalues -- 2.41977 2.47513 2.47518 2.47526 2.61138 Alpha virt. eigenvalues -- 2.61141 2.65366 2.65367 2.65379 2.67384 Alpha virt. eigenvalues -- 2.67401 2.67405 2.95840 3.00660 3.00661 Alpha virt. eigenvalues -- 3.00666 3.22460 3.22464 3.22467 3.24342 Alpha virt. eigenvalues -- 3.24345 3.25158 3.25160 3.25162 3.34979 Alpha virt. eigenvalues -- 4.26252 4.27348 4.27353 4.27357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135717 0.377519 0.377520 0.377519 -0.032263 -0.001797 2 H 0.377519 0.483980 -0.016359 -0.016359 -0.001793 0.000784 3 H 0.377520 -0.016359 0.484026 -0.016345 -0.001797 -0.000138 4 H 0.377519 -0.016359 -0.016345 0.484027 0.001669 0.000006 5 C -0.032263 -0.001793 -0.001797 0.001669 5.135787 0.377539 6 H -0.001797 0.000784 -0.000138 0.000006 0.377539 0.483980 7 H 0.001670 0.000006 0.000006 -0.000029 0.377490 -0.016366 8 H -0.001791 -0.000137 0.000782 0.000005 0.377522 -0.016342 9 C -0.032263 -0.001792 0.001669 -0.001799 -0.032326 -0.001784 10 H -0.001795 -0.000137 0.000006 0.000784 0.001672 0.000005 11 H 0.001670 0.000006 -0.000029 0.000006 -0.001810 -0.000137 12 H -0.001792 0.000782 0.000006 -0.000137 -0.001787 0.000782 13 C -0.032306 0.001670 -0.001802 -0.001801 -0.032322 0.001671 14 H 0.001672 -0.000029 0.000006 0.000006 -0.001804 0.000006 15 H -0.001794 0.000006 -0.000137 0.000785 0.001671 -0.000029 16 H -0.001795 0.000006 0.000785 -0.000138 -0.001798 0.000006 17 P 0.345340 -0.021419 -0.021436 -0.021435 0.345399 -0.021439 7 8 9 10 11 12 1 C 0.001670 -0.001791 -0.032263 -0.001795 0.001670 -0.001792 2 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000782 3 H 0.000006 0.000782 0.001669 0.000006 -0.000029 0.000006 4 H -0.000029 0.000005 -0.001799 0.000784 0.000006 -0.000137 5 C 0.377490 0.377522 -0.032326 0.001672 -0.001810 -0.001787 6 H -0.016366 -0.016342 -0.001784 0.000005 -0.000137 0.000782 7 H 0.484078 -0.016353 -0.001814 0.000006 0.000790 -0.000138 8 H -0.016353 0.484047 0.001672 -0.000029 0.000006 0.000006 9 C -0.001814 0.001672 5.135786 0.377522 0.377489 0.377541 10 H 0.000006 -0.000029 0.377522 0.484047 -0.016354 -0.016342 11 H 0.000790 0.000006 0.377489 -0.016354 0.484079 -0.016367 12 H -0.000138 0.000006 0.377541 -0.016342 -0.016367 0.483979 13 C -0.001802 -0.001805 -0.032323 -0.001801 -0.001807 0.001671 14 H 0.000786 -0.000138 -0.001805 -0.000138 0.000788 0.000006 15 H 0.000006 0.000006 -0.001796 0.000788 -0.000138 0.000006 16 H -0.000137 0.000789 0.001671 0.000006 0.000006 -0.000029 17 P -0.021405 -0.021451 0.345399 -0.021451 -0.021404 -0.021441 13 14 15 16 17 1 C -0.032306 0.001672 -0.001794 -0.001795 0.345340 2 H 0.001670 -0.000029 0.000006 0.000006 -0.021419 3 H -0.001802 0.000006 -0.000137 0.000785 -0.021436 4 H -0.001801 0.000006 0.000785 -0.000138 -0.021435 5 C -0.032322 -0.001804 0.001671 -0.001798 0.345399 6 H 0.001671 0.000006 -0.000029 0.000006 -0.021439 7 H -0.001802 0.000786 0.000006 -0.000137 -0.021405 8 H -0.001805 -0.000138 0.000006 0.000789 -0.021451 9 C -0.032323 -0.001805 -0.001796 0.001671 0.345399 10 H -0.001801 -0.000138 0.000788 0.000006 -0.021451 11 H -0.001807 0.000788 -0.000138 0.000006 -0.021404 12 H 0.001671 0.000006 0.000006 -0.000029 -0.021441 13 C 5.135882 0.377501 0.377513 0.377511 0.345460 14 H 0.377501 0.484116 -0.016361 -0.016361 -0.021427 15 H 0.377513 -0.016361 0.484047 -0.016355 -0.021431 16 H 0.377511 -0.016361 -0.016355 0.484048 -0.021429 17 P 0.345460 -0.021427 -0.021431 -0.021429 13.150028 Mulliken charges: 1 1 C -0.511031 2 H 0.193267 3 H 0.193238 4 H 0.193237 5 C -0.511048 6 H 0.193254 7 H 0.193208 8 H 0.193212 9 C -0.511048 10 H 0.193212 11 H 0.193207 12 H 0.193256 13 C -0.511110 14 H 0.193176 15 H 0.193215 16 H 0.193213 17 P 0.725541 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068711 5 C 0.068627 9 C 0.068626 13 C 0.068494 17 P 0.725541 APT charges: 1 1 C -0.270089 2 H 0.068943 3 H 0.068880 4 H 0.068873 5 C -0.270055 6 H 0.068983 7 H 0.068810 8 H 0.068886 9 C -0.270055 10 H 0.068885 11 H 0.068803 12 H 0.068991 13 C -0.269895 14 H 0.068778 15 H 0.068847 16 H 0.068838 17 P 1.253576 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063393 5 C -0.063376 9 C -0.063376 13 C -0.063431 17 P 1.253576 Electronic spatial extent (au): = 4540.3893 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.6469 Y= -14.0483 Z= 0.0000 Tot= 22.5558 Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.5732 YY= 9.8207 ZZ= -31.2666 XY= 51.6157 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5308 YY= 5.7783 ZZ= -35.3091 XY= 51.6157 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.0350 YYY= 152.5834 ZZZ= 0.0004 XYY= -34.9625 XXY= -98.1961 XXZ= 0.0014 XZZ= 116.0105 YZZ= 93.0688 YYZ= -0.0019 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1853.6344 YYYY= -1469.5835 ZZZZ= -234.9373 XXXY= -304.3899 XXXZ= -0.0124 YYYX= -576.0662 YYYZ= 0.0154 ZZZX= -0.0086 ZZZY= 0.0034 XXYY= -225.4444 XXZZ= -512.6911 YYZZ= -355.2251 XXYZ= -0.0114 YYXZ= 0.0066 ZZXY= -339.7001 N-N= 2.627211985332D+02 E-N=-1.693660704757D+03 KE= 4.978564816387D+02 Exact polarizability: 60.508 0.005 60.499 0.000 0.000 60.496 Approx polarizability: 83.278 0.008 83.262 0.000 0.000 83.260 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 --- -20.9011 -11.9002 -0.0007 0.0018 0.0024 9.9010 Low frequencies --- 152.2456 182.2620 190.2201 Diagonal vibrational polarizability: 3.5484709 3.5315915 3.5436042 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 -- 152.2275 182.2191 190.1837 Red. masses -- 1.0082 1.0257 1.0252 Frc consts -- 0.0138 0.0201 0.0218 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 -0.08 -0.13 0.02 -0.01 -0.01 -0.27 -0.08 -0.14 7 1 0.00 0.23 0.13 -0.01 -0.05 -0.04 -0.02 0.28 0.14 8 1 0.21 -0.15 0.00 -0.05 -0.01 0.00 0.22 -0.16 0.00 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 0.00 10 1 -0.21 0.15 0.00 0.05 0.01 0.00 -0.24 0.17 0.00 11 1 0.00 -0.23 0.13 0.01 0.05 -0.04 0.02 -0.29 0.15 12 1 0.22 0.08 -0.13 -0.02 0.01 -0.01 0.29 0.09 -0.15 13 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 14 1 0.00 0.00 -0.31 0.00 0.00 0.39 0.00 0.00 0.29 15 1 0.26 0.10 0.16 -0.30 -0.09 -0.16 -0.25 -0.10 -0.18 16 1 -0.26 -0.10 0.16 0.30 0.09 -0.16 0.25 0.10 -0.18 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 -- 192.6052 218.3540 220.3974 Red. masses -- 1.0257 2.3291 2.3334 Frc consts -- 0.0224 0.0654 0.0668 IR Inten -- 0.0006 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 0.04 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 -0.12 -0.10 6 1 -0.32 -0.13 -0.21 0.25 -0.07 -0.12 -0.09 -0.12 -0.21 7 1 0.01 0.34 0.22 0.15 -0.21 0.12 -0.08 -0.12 -0.20 8 1 0.36 -0.25 0.00 0.20 -0.14 0.00 -0.16 -0.24 0.00 9 6 0.01 -0.01 0.00 -0.14 0.10 0.00 -0.08 -0.11 0.10 10 1 0.34 -0.24 0.00 -0.20 0.14 0.00 -0.16 -0.24 0.00 11 1 0.01 0.33 -0.21 -0.14 0.21 0.12 -0.08 -0.12 0.20 12 1 -0.30 -0.12 0.20 -0.25 0.07 -0.12 -0.09 -0.12 0.21 13 6 -0.02 -0.01 0.00 0.00 0.00 -0.17 0.17 0.06 0.00 14 1 -0.02 -0.03 0.01 0.00 0.00 -0.25 0.17 0.25 0.00 15 1 -0.04 0.00 0.00 0.05 -0.14 -0.23 0.26 0.00 0.00 16 1 -0.03 0.00 0.00 -0.05 0.14 -0.23 0.26 0.00 0.00 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 -- 267.5463 267.9252 270.6054 Red. masses -- 2.4702 2.4703 2.4767 Frc consts -- 0.1042 0.1045 0.1069 IR Inten -- 1.7568 1.7724 1.7642 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 0.00 -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 -0.05 0.11 -0.03 0.09 -0.06 0.09 0.11 6 1 0.07 0.12 0.06 0.25 0.01 0.05 -0.16 0.06 0.34 7 1 0.08 0.12 0.05 0.12 -0.16 0.33 -0.06 0.21 0.08 8 1 0.15 0.22 -0.14 0.26 0.04 0.00 -0.03 0.26 0.00 9 6 -0.08 -0.11 -0.04 0.11 -0.04 -0.09 -0.06 0.09 -0.11 10 1 -0.16 -0.23 -0.14 0.25 0.02 -0.01 -0.03 0.26 0.00 11 1 -0.08 -0.11 0.07 0.11 -0.17 -0.32 -0.06 0.21 -0.08 12 1 -0.09 -0.12 0.06 0.25 0.01 -0.04 -0.16 0.06 -0.34 13 6 0.00 0.00 0.15 0.13 0.08 0.00 0.08 -0.12 0.00 14 1 0.00 -0.01 0.26 0.13 0.36 0.01 0.08 -0.05 0.00 15 1 -0.08 0.23 0.26 0.26 0.00 0.01 0.11 -0.14 0.00 16 1 0.06 -0.23 0.26 0.27 -0.02 0.00 0.11 -0.14 0.00 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 -- 614.7797 754.3841 755.4357 Red. masses -- 3.9101 3.5552 3.5654 Frc consts -- 0.8707 1.1921 1.1988 IR Inten -- 0.0000 4.1358 4.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.00 0.00 -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 -0.14 0.08 0.02 0.34 0.00 0.00 5 6 -0.09 -0.12 0.21 0.06 0.03 -0.14 -0.01 0.05 -0.09 6 1 -0.08 -0.12 0.20 -0.03 0.00 0.10 0.15 0.11 -0.15 7 1 -0.09 -0.12 0.20 0.06 0.17 -0.13 -0.01 -0.09 0.16 8 1 -0.08 -0.11 0.21 0.09 0.22 -0.26 0.16 0.09 -0.18 9 6 -0.09 -0.12 -0.21 0.06 0.03 0.14 0.00 0.07 0.11 10 1 -0.08 -0.11 -0.21 0.09 0.22 0.26 0.16 0.09 0.20 11 1 -0.09 -0.12 -0.20 0.06 0.17 0.14 0.00 -0.08 -0.13 12 1 -0.08 -0.12 -0.20 -0.03 0.00 -0.10 0.16 0.12 0.19 13 6 -0.09 0.24 0.00 -0.12 0.28 0.00 -0.01 -0.11 0.00 14 1 -0.09 0.23 0.00 -0.12 0.40 0.00 -0.01 0.17 0.01 15 1 -0.08 0.23 0.00 -0.06 0.26 0.01 0.15 -0.19 0.02 16 1 -0.08 0.23 0.00 -0.06 0.26 -0.01 0.16 -0.22 -0.01 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 -- 755.4607 820.0476 820.3715 Red. masses -- 3.5663 1.1712 1.1712 Frc consts -- 1.1992 0.4641 0.4644 IR Inten -- 4.1816 0.0016 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 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 0.00 0.00 0.00 -0.18 3 1 -0.27 -0.02 0.06 0.01 0.01 -0.01 0.39 0.03 -0.12 4 1 0.24 0.02 0.06 -0.01 -0.01 -0.01 -0.39 -0.03 -0.12 5 6 -0.10 -0.15 0.21 0.00 -0.06 -0.03 -0.06 0.00 -0.02 6 1 -0.09 -0.14 0.31 -0.08 -0.08 0.37 0.18 0.08 -0.05 7 1 -0.10 -0.13 0.31 0.00 0.14 0.10 -0.05 -0.17 0.36 8 1 -0.03 -0.04 0.12 0.10 0.28 -0.26 0.21 0.08 -0.17 9 6 0.10 0.14 0.19 0.00 0.06 -0.03 0.06 0.00 -0.02 10 1 0.01 0.03 0.10 -0.10 -0.28 -0.26 -0.21 -0.08 -0.17 11 1 0.10 0.14 0.32 0.00 -0.14 0.10 0.05 0.17 0.36 12 1 0.08 0.13 0.30 0.09 0.08 0.37 -0.18 -0.08 -0.05 13 6 0.00 0.01 -0.05 0.00 0.00 0.07 0.00 0.00 -0.03 14 1 0.00 -0.01 0.10 0.00 0.00 -0.16 0.00 0.00 0.07 15 1 -0.08 0.26 0.07 0.09 -0.35 -0.11 -0.04 0.14 0.04 16 1 0.06 -0.24 0.07 -0.09 0.35 -0.11 0.04 -0.14 0.04 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 -- 821.3197 970.8745 971.3640 Red. masses -- 1.1708 1.3007 1.3016 Frc consts -- 0.4653 0.7224 0.7236 IR Inten -- 0.0030 0.0033 0.0034 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 -0.04 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 0.03 0.00 -0.04 -0.05 -0.05 -0.07 0.05 0.00 6 1 0.14 0.08 -0.17 0.02 -0.03 0.22 0.19 0.13 -0.25 7 1 -0.03 -0.16 0.17 -0.04 0.01 0.22 -0.06 -0.22 0.24 8 1 0.08 -0.06 0.00 0.15 0.21 -0.27 0.11 -0.08 0.00 9 6 -0.04 0.02 0.00 -0.04 -0.05 0.05 0.07 -0.05 0.00 10 1 0.08 -0.05 0.00 0.15 0.21 0.27 -0.12 0.08 0.00 11 1 -0.03 -0.16 -0.17 -0.03 0.01 -0.22 0.06 0.22 0.25 12 1 0.14 0.08 0.17 0.02 -0.03 -0.22 -0.19 -0.13 -0.24 13 6 0.07 0.03 0.00 0.08 0.03 0.00 0.00 0.00 0.08 14 1 0.06 -0.46 0.00 0.07 -0.37 0.00 0.00 0.00 -0.14 15 1 -0.23 0.16 -0.03 -0.17 0.13 -0.04 0.08 -0.31 -0.08 16 1 -0.22 0.16 0.04 -0.17 0.14 0.03 -0.07 0.31 -0.08 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 -- 1013.0392 1013.0450 1013.5107 Red. masses -- 1.5966 1.5972 1.5963 Frc consts -- 0.9654 0.9657 0.9661 IR Inten -- 77.7938 77.7246 77.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.00 0.10 -0.01 0.09 0.00 2 1 -0.13 -0.02 0.02 -0.01 0.00 -0.20 -0.42 -0.06 0.00 3 1 0.10 -0.08 0.03 0.39 0.05 -0.10 0.18 -0.15 0.05 4 1 0.18 -0.07 -0.01 -0.36 -0.06 -0.10 0.18 -0.15 -0.05 5 6 0.08 0.02 0.02 0.03 0.03 0.06 -0.05 0.08 0.02 6 1 -0.14 -0.05 -0.07 -0.06 -0.01 -0.13 0.19 0.15 -0.37 7 1 0.07 0.12 -0.34 0.02 -0.03 -0.16 -0.04 -0.25 0.11 8 1 -0.18 -0.09 0.18 -0.14 -0.18 0.24 0.07 -0.19 0.12 9 6 0.08 0.03 -0.03 -0.01 -0.02 0.05 -0.05 0.08 -0.02 10 1 -0.21 -0.12 -0.23 0.10 0.16 0.20 0.07 -0.19 -0.12 11 1 0.07 0.11 0.37 -0.01 0.06 -0.08 -0.04 -0.25 -0.12 12 1 -0.15 -0.05 0.09 0.03 0.00 -0.11 0.19 0.15 0.37 13 6 0.09 0.04 -0.01 0.01 0.00 0.10 -0.02 0.03 0.00 14 1 0.08 -0.43 0.02 0.01 -0.04 -0.20 -0.02 0.10 0.00 15 1 -0.24 0.19 -0.05 0.05 -0.36 -0.11 0.00 0.03 0.01 16 1 -0.22 0.11 0.07 -0.10 0.39 -0.09 0.00 0.04 -0.01 17 15 -0.09 -0.04 0.01 -0.01 0.00 -0.09 0.04 -0.09 0.00 22 23 24 A A A Frequencies -- 1359.4114 1360.1850 1361.1458 Red. masses -- 1.2078 1.2070 1.2072 Frc consts -- 1.3151 1.3157 1.3178 IR Inten -- 21.1502 21.0957 21.1423 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 0.13 0.02 -0.21 -0.19 -0.04 0.35 0.09 0.02 -0.12 7 1 -0.02 0.14 -0.20 0.03 -0.19 0.36 -0.01 0.08 -0.14 8 1 0.11 0.17 -0.13 -0.20 -0.28 0.21 0.09 0.09 -0.08 9 6 -0.02 -0.03 -0.05 -0.03 -0.04 -0.08 -0.02 -0.02 -0.03 10 1 0.11 0.17 0.13 0.20 0.28 0.21 0.09 0.09 0.08 11 1 -0.02 0.14 0.20 -0.03 0.19 0.36 -0.01 0.08 0.13 12 1 0.13 0.02 0.21 0.19 0.04 0.35 0.09 0.02 0.12 13 6 0.03 -0.10 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 14 1 0.03 0.45 0.00 0.00 0.00 0.02 -0.02 -0.20 0.00 15 1 -0.22 0.37 0.16 0.01 0.00 0.00 0.11 -0.16 -0.06 16 1 -0.22 0.37 -0.16 -0.01 0.00 0.00 0.11 -0.16 0.06 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 -- 1388.5958 1452.8077 1453.3119 Red. masses -- 1.1845 1.0493 1.0492 Frc consts -- 1.3456 1.3048 1.3057 IR Inten -- 0.0024 0.0162 0.0052 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 -0.23 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 -0.03 -0.02 6 1 -0.14 -0.03 0.25 0.05 0.03 0.16 0.37 0.11 0.09 7 1 0.02 -0.14 0.25 -0.01 -0.04 -0.15 -0.01 0.39 0.10 8 1 -0.14 -0.20 0.15 0.20 -0.15 0.00 -0.12 -0.16 0.11 9 6 0.02 0.03 0.05 -0.02 0.01 0.00 0.02 0.03 -0.02 10 1 -0.14 -0.20 -0.15 0.20 -0.15 0.00 0.12 0.16 0.11 11 1 0.02 -0.14 -0.25 -0.01 -0.04 0.15 0.01 -0.39 0.10 12 1 -0.14 -0.03 -0.25 0.05 0.03 -0.16 -0.37 -0.11 0.09 13 6 0.02 -0.06 0.00 0.04 0.01 0.00 0.00 0.00 0.02 14 1 0.02 0.28 0.00 0.03 0.23 0.00 0.00 0.00 -0.30 15 1 -0.14 0.23 0.10 -0.26 -0.20 -0.24 -0.19 0.06 -0.02 16 1 -0.14 0.23 -0.10 -0.26 -0.20 0.24 0.19 -0.06 -0.02 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 -- 1453.8097 1460.5782 1461.5541 Red. masses -- 1.0490 1.0434 1.0434 Frc consts -- 1.3063 1.3114 1.3131 IR Inten -- 0.0009 0.0245 0.0003 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 0.09 0.05 0.23 0.29 0.09 0.07 -0.05 -0.04 -0.23 7 1 -0.02 -0.05 -0.22 -0.01 0.31 0.08 0.02 0.09 0.24 8 1 0.29 -0.22 0.01 -0.10 -0.13 0.09 -0.30 0.21 0.00 9 6 0.03 -0.02 0.00 -0.01 -0.02 0.02 -0.02 0.02 0.00 10 1 -0.28 0.22 0.01 -0.09 -0.13 -0.09 0.30 -0.20 0.00 11 1 0.02 0.05 -0.22 -0.01 0.31 -0.07 -0.02 -0.09 0.24 12 1 -0.09 -0.05 0.23 0.29 0.09 -0.07 0.05 0.04 -0.23 13 6 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 -0.03 14 1 0.00 0.00 0.35 0.02 0.19 0.00 0.00 0.00 0.35 15 1 0.23 -0.07 0.03 -0.21 -0.17 -0.19 0.22 -0.07 0.03 16 1 -0.23 0.07 0.03 -0.21 -0.16 0.19 -0.22 0.07 0.03 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 -- 1480.1465 1480.2534 1481.0805 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3439 1.3440 1.3455 IR Inten -- 25.7705 25.5054 25.7341 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 -0.23 0.03 -0.10 -0.28 0.22 -0.04 -0.06 0.06 4 1 -0.19 0.23 0.03 -0.10 -0.28 -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 0.23 0.07 0.04 -0.25 -0.07 0.04 0.18 0.08 0.30 7 1 -0.01 0.24 0.04 0.00 -0.33 -0.19 -0.02 0.05 -0.24 8 1 -0.06 -0.09 0.06 0.24 0.04 -0.10 0.29 -0.29 0.04 9 6 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.03 0.01 0.01 10 1 0.06 0.09 0.06 0.24 0.04 0.10 0.29 -0.29 -0.04 11 1 0.01 -0.24 0.04 0.00 -0.33 0.19 -0.02 0.05 0.24 12 1 -0.23 -0.07 0.04 -0.25 -0.07 -0.04 0.18 0.08 -0.30 13 6 0.00 0.00 -0.03 0.02 0.00 0.00 -0.02 -0.01 0.00 14 1 0.00 0.00 0.43 0.01 0.14 0.00 -0.02 -0.19 0.00 15 1 0.28 -0.10 0.03 -0.13 -0.09 -0.11 0.20 0.18 0.20 16 1 -0.28 0.10 0.03 -0.13 -0.09 0.11 0.20 0.18 -0.20 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 -- 3064.1183 3064.4951 3064.7812 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7148 5.7162 5.7171 IR Inten -- 4.8237 4.8742 4.8736 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 -0.27 0.00 -0.13 0.38 0.00 0.00 0.00 0.00 3 1 0.10 0.14 0.24 -0.13 -0.19 -0.33 0.00 0.00 0.01 4 1 0.10 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 0.01 -0.03 0.00 0.09 -0.24 0.00 -0.14 0.39 0.00 7 1 -0.05 0.00 0.00 -0.25 0.00 0.00 0.41 0.00 0.00 8 1 0.01 0.02 0.03 0.09 0.13 0.21 -0.14 -0.19 -0.33 9 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.02 0.03 10 1 0.01 0.02 -0.04 0.09 0.13 -0.22 0.14 0.19 -0.33 11 1 -0.05 0.00 0.00 -0.26 0.00 0.00 -0.41 0.00 0.00 12 1 0.01 -0.03 0.00 0.09 -0.25 0.00 0.14 -0.39 0.00 13 6 -0.01 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.49 0.01 0.00 0.20 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 -0.23 0.41 -0.06 -0.09 0.15 0.00 0.00 0.00 16 1 -0.17 -0.23 -0.41 -0.06 -0.09 -0.15 0.00 0.00 0.01 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 -- 3066.6079 3157.4462 3157.9008 Red. masses -- 1.0333 1.1055 1.1058 Frc consts -- 5.7252 6.4938 6.4969 IR Inten -- 0.0695 0.0229 0.0555 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 0.34 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 -0.11 0.29 0.00 0.07 -0.20 0.00 0.07 -0.18 0.00 7 1 0.31 0.00 0.00 0.20 0.00 0.00 -0.17 0.01 0.00 8 1 -0.10 -0.15 -0.25 -0.01 0.00 -0.01 -0.12 -0.17 -0.30 9 6 -0.01 -0.01 -0.02 0.02 -0.02 0.00 0.02 0.03 -0.02 10 1 -0.10 -0.15 0.25 0.01 0.00 -0.01 -0.12 -0.17 0.30 11 1 0.31 0.00 0.00 -0.20 0.00 0.00 -0.18 0.01 0.00 12 1 -0.10 0.29 0.00 -0.07 0.20 0.00 0.07 -0.17 0.00 13 6 -0.01 0.02 0.00 0.00 0.00 0.07 -0.06 -0.02 0.00 14 1 0.23 0.00 0.00 0.00 0.00 0.01 0.52 0.00 0.00 15 1 -0.08 -0.11 0.19 0.17 0.24 -0.40 0.08 0.12 -0.21 16 1 -0.08 -0.11 -0.19 -0.17 -0.24 -0.40 0.08 0.12 0.22 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 -- 3158.1203 3158.1235 3158.5280 Red. masses -- 1.1038 1.1040 1.1038 Frc consts -- 6.4864 6.4873 6.4880 IR Inten -- 0.0264 0.0089 0.0876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.02 -0.01 0.00 0.00 0.05 2 1 -0.17 0.45 0.00 0.05 -0.13 0.00 0.00 0.00 0.01 3 1 0.09 0.12 0.22 0.01 0.02 0.02 -0.13 -0.18 -0.30 4 1 0.07 0.09 -0.17 -0.06 -0.08 0.14 0.13 0.18 -0.30 5 6 -0.01 0.01 0.00 0.05 -0.05 -0.01 -0.04 -0.02 -0.03 6 1 0.05 -0.14 0.00 -0.18 0.53 0.00 -0.04 0.08 -0.01 7 1 0.10 0.00 0.00 -0.42 -0.01 0.00 0.34 0.00 -0.01 8 1 -0.02 -0.02 -0.04 0.06 0.06 0.12 0.14 0.20 0.35 9 6 -0.03 0.04 -0.01 -0.03 0.03 -0.01 0.04 0.02 -0.03 10 1 -0.05 -0.05 0.10 -0.04 -0.04 0.09 -0.14 -0.20 0.35 11 1 0.32 0.01 0.00 0.29 0.01 0.00 -0.34 0.00 -0.01 12 1 0.14 -0.41 0.00 0.13 -0.37 0.00 0.04 -0.08 -0.01 13 6 0.05 0.02 0.01 -0.02 -0.01 0.04 0.00 0.00 0.03 14 1 -0.45 0.00 0.00 0.14 0.00 0.01 0.00 0.00 0.01 15 1 -0.04 -0.07 0.12 0.11 0.17 -0.28 0.08 0.11 -0.18 16 1 -0.09 -0.14 -0.25 -0.07 -0.10 -0.16 -0.08 -0.11 -0.18 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 -- 3160.0429 3160.0793 3160.3395 Red. masses -- 1.1045 1.1045 1.1045 Frc consts -- 6.4984 6.4987 6.4998 IR Inten -- 3.6801 3.5977 3.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 2 1 0.08 -0.21 0.00 0.00 0.00 -0.01 -0.17 0.46 0.00 3 1 -0.04 -0.05 -0.09 0.14 0.20 0.34 0.08 0.11 0.20 4 1 -0.03 -0.04 0.08 -0.14 -0.20 0.34 0.09 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 0.11 -0.33 0.00 -0.06 0.15 0.00 -0.10 0.28 -0.01 7 1 0.49 0.01 0.00 0.20 0.00 0.00 0.12 -0.01 -0.01 8 1 0.04 0.07 0.11 0.12 0.17 0.31 0.14 0.19 0.34 9 6 -0.05 0.02 0.01 0.02 0.03 -0.02 -0.01 -0.04 0.03 10 1 0.04 0.07 -0.12 -0.12 -0.17 0.30 0.14 0.19 -0.34 11 1 0.49 0.00 0.00 -0.18 0.00 0.00 0.12 -0.01 0.01 12 1 0.11 -0.32 0.00 0.06 -0.15 0.00 -0.10 0.28 0.01 13 6 -0.04 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 14 1 0.34 0.00 0.00 0.00 0.00 -0.01 0.24 0.00 0.00 15 1 0.05 0.08 -0.14 -0.12 -0.17 0.28 0.04 0.06 -0.11 16 1 0.05 0.07 0.13 0.12 0.17 0.28 0.04 0.06 0.11 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 -- 545.03249 545.25422 545.33699 X 0.96652 -0.00051 -0.25660 Y 0.25659 -0.00545 0.96650 Z 0.00189 0.99999 0.00513 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15891 0.15885 0.15883 Rotational constants (GHZ): 3.31125 3.30991 3.30941 Zero-point vibrational energy 400803.8 (Joules/Mol) 95.79440 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.02 262.17 273.63 277.12 314.16 (Kelvin) 317.10 384.94 385.48 389.34 884.53 1085.39 1086.90 1086.94 1179.86 1180.33 1181.69 1396.87 1397.57 1457.54 1457.54 1458.21 1955.89 1957.00 1958.38 1997.88 2090.26 2090.99 2091.71 2101.44 2102.85 2129.60 2129.75 2130.94 4408.58 4409.12 4409.53 4412.16 4542.86 4543.51 4543.82 4543.83 4544.41 4546.59 4546.64 4547.02 Zero-point correction= 0.152658 (Hartree/Particle) Thermal correction to Energy= 0.161226 Thermal correction to Enthalpy= 0.162171 Thermal correction to Gibbs Free Energy= 0.121046 Sum of electronic and zero-point Energies= -500.674345 Sum of electronic and thermal Energies= -500.665777 Sum of electronic and thermal Enthalpies= -500.664833 Sum of electronic and thermal Free Energies= -500.705957 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.171 30.340 86.553 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.585 Vibrational 99.394 24.379 20.529 Vibration 1 0.619 1.900 2.644 Vibration 2 0.630 1.864 2.306 Vibration 3 0.634 1.853 2.226 Vibration 4 0.635 1.850 2.203 Vibration 5 0.646 1.813 1.973 Vibration 6 0.647 1.810 1.956 Vibration 7 0.673 1.733 1.612 Vibration 8 0.673 1.732 1.610 Vibration 9 0.674 1.727 1.592 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.210239D-55 -55.677286 -128.201688 Total V=0 0.347068D+15 14.540414 33.480541 Vib (Bot) 0.427094D-68 -68.369477 -157.426538 Vib (Bot) 1 0.133115D+01 0.124227 0.286044 Vib (Bot) 2 0.110140D+01 0.041945 0.096582 Vib (Bot) 3 0.105228D+01 0.022132 0.050962 Vib (Bot) 4 0.103813D+01 0.016253 0.037423 Vib (Bot) 5 0.906509D+00 -0.042628 -0.098155 Vib (Bot) 6 0.897337D+00 -0.047044 -0.108324 Vib (Bot) 7 0.723248D+00 -0.140713 -0.324003 Vib (Bot) 8 0.722087D+00 -0.141411 -0.325610 Vib (Bot) 9 0.713961D+00 -0.146325 -0.336926 Vib (Bot) 10 0.239184D+00 -0.621267 -1.430520 Vib (V=0) 0.705055D+02 1.848223 4.255691 Vib (V=0) 1 0.192196D+01 0.283744 0.653344 Vib (V=0) 2 0.170958D+01 0.232889 0.536247 Vib (V=0) 3 0.166503D+01 0.221423 0.509844 Vib (V=0) 4 0.165227D+01 0.218080 0.502148 Vib (V=0) 5 0.153526D+01 0.186181 0.428698 Vib (V=0) 6 0.152724D+01 0.183906 0.423460 Vib (V=0) 7 0.137925D+01 0.139644 0.321543 Vib (V=0) 8 0.137830D+01 0.139343 0.320850 Vib (V=0) 9 0.137163D+01 0.137237 0.316001 Vib (V=0) 10 0.105426D+01 0.022950 0.052843 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144109D+06 5.158690 11.878322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073653 -0.000006715 -0.000001394 2 1 -0.000029427 -0.000007541 0.000000361 3 1 -0.000017051 -0.000015894 -0.000004746 4 1 -0.000017016 -0.000016387 0.000004540 5 6 0.000035508 0.000041222 -0.000076107 6 1 -0.000007431 0.000014475 -0.000019619 7 1 0.000007523 0.000019882 -0.000011609 8 1 0.000010158 0.000002406 -0.000020821 9 6 0.000033352 0.000042048 0.000075782 10 1 0.000013476 0.000000058 0.000020739 11 1 0.000007912 0.000023474 0.000009455 12 1 -0.000010930 0.000014013 0.000021633 13 6 0.000041352 -0.000119410 0.000000758 14 1 0.000022732 -0.000007376 -0.000000043 15 1 0.000019463 -0.000019222 0.000005734 16 1 0.000019757 -0.000018921 -0.000005122 17 15 -0.000055726 0.000053887 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119410 RMS 0.000032206 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 --- 0.00088 0.00133 0.00143 0.00148 0.00404 Eigenvalues --- 0.00412 0.00706 0.00707 0.00723 0.03857 Eigenvalues --- 0.03862 0.03865 0.03923 0.05215 0.05227 Eigenvalues --- 0.05228 0.06176 0.06185 0.09880 0.09885 Eigenvalues --- 0.09888 0.10160 0.10168 0.10180 0.11140 Eigenvalues --- 0.11151 0.15973 0.15984 0.15998 0.20350 Eigenvalues --- 0.35765 0.35790 0.35790 0.56712 0.65045 Eigenvalues --- 0.65051 0.65109 0.72737 0.72747 0.72756 Eigenvalues --- 0.83524 0.83537 0.83549 0.86515 0.86542 Angle between quadratic step and forces= 75.92 degrees. Linear search not attempted -- first point. TrRot= 0.000242 -0.000337 0.000051 -0.000028 -0.000007 -0.000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -10.37501 -0.00007 0.00000 -0.00097 -0.00104 -10.37605 Y1 -5.52785 -0.00001 0.00000 0.00071 0.00096 -5.52690 Z1 -0.00004 0.00000 0.00000 -0.00011 -0.00013 -0.00017 X2 -11.08087 -0.00003 0.00000 -0.00116 -0.00112 -11.08199 Y2 -3.58621 -0.00001 0.00000 0.00066 0.00095 -3.58526 Z2 0.00005 0.00000 0.00000 -0.00028 -0.00032 -0.00027 X3 -11.07832 -0.00002 0.00000 -0.00102 -0.00113 -11.07945 Y3 -6.49933 -0.00002 0.00000 0.00050 0.00078 -6.49854 Z3 -1.68225 0.00000 0.00000 -0.00002 -0.00005 -1.68230 X4 -11.07835 -0.00002 0.00000 -0.00113 -0.00127 -11.07962 Y4 -6.49949 -0.00002 0.00000 0.00077 0.00106 -6.49843 Z4 1.68207 0.00000 0.00000 -0.00009 -0.00012 1.68195 X5 -5.79751 0.00004 0.00000 0.00087 0.00091 -5.79661 Y5 -3.91012 0.00004 0.00000 -0.00008 -0.00009 -3.91021 Z5 -2.80179 -0.00008 0.00000 -0.00057 -0.00056 -2.80235 X6 -6.48008 -0.00001 0.00000 -0.00165 -0.00150 -6.48158 Y6 -1.96026 0.00001 0.00000 -0.00095 -0.00092 -1.96118 Z6 -2.81979 -0.00002 0.00000 -0.00329 -0.00328 -2.82307 X7 -3.73155 0.00001 0.00000 0.00089 0.00094 -3.73061 Y7 -3.89953 0.00002 0.00000 0.00270 0.00257 -3.89696 Z7 -2.81233 -0.00001 0.00000 0.00197 0.00199 -2.81034 X8 -6.47429 0.00001 0.00000 0.00438 0.00438 -6.46991 Y8 -4.87592 0.00000 0.00000 -0.00245 -0.00243 -4.87834 Z8 -4.49807 -0.00002 0.00000 -0.00066 -0.00066 -4.49873 X9 -5.79756 0.00003 0.00000 0.00068 0.00068 -5.79688 Y9 -3.91008 0.00004 0.00000 0.00009 0.00008 -3.91000 Z9 2.80179 0.00008 0.00000 0.00055 0.00056 2.80234 X10 -6.47732 0.00001 0.00000 0.00706 0.00700 -6.47033 Y10 -4.87375 0.00000 0.00000 -0.00430 -0.00427 -4.87803 Z10 4.49808 0.00002 0.00000 0.00065 0.00066 4.49873 X11 -3.73159 0.00001 0.00000 0.00072 0.00072 -3.73087 Y11 -3.90263 0.00002 0.00000 0.00603 0.00591 -3.89673 Z11 2.81416 0.00001 0.00000 -0.00367 -0.00365 2.81051 X12 -6.47716 -0.00001 0.00000 -0.00484 -0.00473 -6.48188 Y12 -1.95916 0.00001 0.00000 -0.00184 -0.00181 -1.96097 Z12 2.81793 0.00002 0.00000 0.00492 0.00492 2.82285 X13 -5.79860 0.00004 0.00000 -0.00061 -0.00086 -5.79946 Y13 -8.76230 -0.00012 0.00000 -0.00071 -0.00072 -8.76302 Z13 0.00004 0.00000 0.00000 0.00013 0.00014 0.00018 X14 -3.73272 0.00002 0.00000 -0.00056 -0.00082 -3.73354 Y14 -8.77733 -0.00001 0.00000 -0.00088 -0.00101 -8.77834 Z14 -0.00032 0.00000 0.00000 0.00058 0.00060 0.00028 X15 -6.47828 0.00002 0.00000 -0.00091 -0.00123 -6.47951 Y15 -9.75057 -0.00002 0.00000 -0.00080 -0.00077 -9.75134 Z15 1.68229 0.00001 0.00000 -0.00001 -0.00001 1.68228 X16 -6.47888 0.00002 0.00000 -0.00018 -0.00047 -6.47936 Y16 -9.75082 -0.00002 0.00000 -0.00068 -0.00066 -9.75148 Z16 -1.68182 -0.00001 0.00000 -0.00008 -0.00008 -1.68190 X17 -6.94337 -0.00006 0.00000 -0.00039 -0.00046 -6.94383 Y17 -5.52673 0.00005 0.00000 0.00032 0.00037 -5.52636 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006996 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-3.966969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-34-2\Freq\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\14- Oct-2013\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity\\[P(CH3)4 ]+ Optimisation\\1,1\C,-5.490217,-2.925214,-0.000019\H,-5.863743,-1.89 7742,0.000025\H,-5.862395,-3.439295,-0.890209\H,-5.862411,-3.439381,0. 890114\C,-3.067912,-2.069148,-1.482643\H,-3.42911,-1.037324,-1.492166\ H,-1.97465,-2.063542,-1.488222\H,-3.426046,-2.580224,-2.380276\C,-3.06 7938,-2.069125,1.482641\H,-3.427652,-2.57908,2.38028\H,-1.974675,-2.06 5185,1.489191\H,-3.427563,-1.036744,1.491185\C,-3.068486,-4.636811,0.0 00022\H,-1.975271,-4.644765,-0.000171\H,-3.42816,-5.159781,0.890228\H, -3.428478,-5.159913,-0.889979\P,-3.674271,-2.92462,0.\\Version=ES64L-G 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BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 7 minutes 29.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:59:43 2013.