Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66294/Gau-10628.inp -scrdir=/home/scan-user-1/run/66294/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10629. 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 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2962224.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- (PMe4)+ freq 2 ecm10 -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.17667 1.15386 -0.76389 H 1.43559 0.81142 -1.76939 H 0.73148 2.15014 -0.83064 H 2.08725 1.21003 -0.16143 C -0.42018 0.58038 1.66901 C 0.75157 -1.65034 0.10415 H -1.12832 -0.10938 2.13598 H 0.48262 0.63382 2.28335 H -0.87345 1.57383 1.61496 H 1.66043 -1.60811 0.71038 H 0.04943 -2.35133 0.56342 H 1.00758 -2.00709 -0.89708 C -1.50809 -0.08391 -1.00913 H -2.22147 -0.77718 -0.55555 H -1.96717 0.90608 -1.0764 H -1.26382 -0.4324 -2.0162 P 0. 0.00001 -0.00015 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 1.176672 1.153858 -0.763889 2 1 0 1.435592 0.811424 -1.769389 3 1 0 0.731476 2.150143 -0.830642 4 1 0 2.087252 1.210027 -0.161427 5 6 0 -0.420177 0.580380 1.669012 6 6 0 0.751573 -1.650340 0.104154 7 1 0 -1.128319 -0.109380 2.135975 8 1 0 0.482616 0.633824 2.283351 9 1 0 -0.873448 1.573828 1.614964 10 1 0 1.660425 -1.608106 0.710378 11 1 0 0.049432 -2.351334 0.563419 12 1 0 1.007585 -2.007092 -0.897075 13 6 0 -1.508092 -0.083905 -1.009131 14 1 0 -2.221465 -0.777179 -0.555553 15 1 0 -1.967167 0.906078 -1.076401 16 1 0 -1.263822 -0.432396 -2.016204 17 15 0 -0.000001 0.000014 -0.000152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093312 0.000000 3 H 1.093270 1.780223 0.000000 4 H 1.093285 1.780193 1.780392 0.000000 5 C 2.966110 3.914059 3.168396 3.167675 0.000000 6 C 2.966097 3.168332 3.913811 3.168007 2.966124 7 H 3.913817 4.761658 4.167145 4.166388 1.093292 8 H 3.168252 4.167062 3.472479 2.980571 1.093300 9 H 3.168329 4.167346 2.981427 3.471838 1.093304 10 H 3.167953 3.471876 4.166788 2.980621 3.168178 11 H 3.913922 4.167310 4.761500 4.166702 3.168251 12 H 3.168270 2.981301 4.166924 3.472278 3.913862 13 C 2.966506 3.169366 3.168358 3.913995 2.966021 14 H 3.914032 4.167868 4.167103 4.761236 3.168011 15 H 3.169035 3.473897 2.981739 4.167478 3.168051 16 H 3.168676 2.982422 3.472215 4.167427 3.913856 17 P 1.816373 2.418577 2.418228 2.418009 1.816447 6 7 8 9 10 6 C 0.000000 7 H 3.168099 0.000000 8 H 3.168382 1.780220 0.000000 9 H 3.913885 1.780337 1.780241 0.000000 10 H 1.093299 3.472117 2.981229 4.166952 0.000000 11 H 1.093306 2.981004 3.472317 4.167055 1.780248 12 H 1.093286 4.166868 4.167150 4.761472 1.780251 13 C 2.966346 3.168054 3.913884 3.168079 3.914000 14 H 3.168056 2.980813 4.166816 3.472107 4.166784 15 H 3.914145 3.471913 4.166952 2.980865 4.761630 16 H 3.168773 4.166928 4.761622 4.166858 4.167465 17 P 1.816428 2.418286 2.418475 2.418347 2.418247 11 12 13 14 15 11 H 0.000000 12 H 1.780338 0.000000 13 C 3.168600 3.168570 0.000000 14 H 2.981113 3.472188 1.093281 0.000000 15 H 4.167303 4.167477 1.093317 1.780254 0.000000 16 H 3.472955 2.981846 1.093302 1.780297 1.780291 17 P 2.418449 2.418300 1.816430 2.418140 2.418472 16 17 16 H 0.000000 17 P 2.418406 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177204 -1.154780 -0.761672 2 1 0 -1.436453 -0.813821 -1.767588 3 1 0 -0.732234 -2.151255 -0.827088 4 1 0 -2.087557 -1.209852 -0.158766 5 6 0 0.420720 -0.577930 1.669725 6 6 0 -0.751202 1.650647 0.101945 7 1 0 1.129185 0.112396 2.135361 8 1 0 -0.481841 -0.630260 2.284501 9 1 0 0.873771 -1.571549 1.617007 10 1 0 -1.659823 1.609516 0.708591 11 1 0 -0.048739 2.352197 0.559868 12 1 0 -1.007538 2.005930 -0.899723 13 6 0 1.507710 0.082071 -1.009852 14 1 0 2.221401 0.775889 -0.557609 15 1 0 1.966560 -0.908105 -1.075800 16 1 0 1.263112 0.429081 -2.017357 17 15 0 0.000001 -0.000014 -0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093122 3.3087984 3.3086209 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6765766709 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827028809 A.U. after 11 cycles Convg = 0.4036D-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 0.10544714D+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 2.17D+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 2.07D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.16D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.26D-09 1.15D-05. 14 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.52D-15 6.37D-09. Inverted reduced A of dimension 272 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89087 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60227 -0.60226 -0.57878 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53929 -0.53928 -0.53926 Alpha virt. eigenvalues -- -0.11009 -0.11004 -0.11002 -0.10154 -0.05101 Alpha virt. eigenvalues -- -0.04129 -0.04126 -0.03826 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00636 0.00637 0.00638 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19720 0.19723 0.19725 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43575 0.43577 0.43581 Alpha virt. eigenvalues -- 0.46734 0.46738 0.46741 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56968 0.57680 0.57692 0.57694 0.68544 Alpha virt. eigenvalues -- 0.68547 0.68549 0.69735 0.69737 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71616 0.71619 0.71621 0.74108 Alpha virt. eigenvalues -- 0.74111 0.81612 0.81615 0.81617 1.09556 Alpha virt. eigenvalues -- 1.09570 1.09582 1.22824 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30725 1.50561 1.50579 Alpha virt. eigenvalues -- 1.50590 1.75109 1.85230 1.85230 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87429 1.87433 1.88004 1.88004 Alpha virt. eigenvalues -- 1.88007 1.93270 1.93271 1.93273 1.96535 Alpha virt. eigenvalues -- 1.96536 1.96539 2.14681 2.14682 2.14685 Alpha virt. eigenvalues -- 2.19105 2.19110 2.19112 2.19408 2.19412 Alpha virt. eigenvalues -- 2.41962 2.47504 2.47505 2.47507 2.61134 Alpha virt. eigenvalues -- 2.61137 2.65364 2.65365 2.65370 2.67382 Alpha virt. eigenvalues -- 2.67387 2.67391 2.95827 3.00653 3.00654 Alpha virt. eigenvalues -- 3.00657 3.22457 3.22459 3.22460 3.24332 Alpha virt. eigenvalues -- 3.24333 3.25155 3.25156 3.25159 3.34974 Alpha virt. eigenvalues -- 4.26250 4.27340 4.27341 4.27348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135718 0.377519 0.377525 0.377505 -0.032264 -0.032275 2 H 0.377519 0.484017 -0.016359 -0.016367 0.001668 -0.001795 3 H 0.377525 -0.016359 0.484040 -0.016348 -0.001794 0.001669 4 H 0.377505 -0.016367 -0.016348 0.484078 -0.001799 -0.001796 5 C -0.032264 0.001668 -0.001794 -0.001799 5.135717 -0.032266 6 C -0.032275 -0.001795 0.001669 -0.001796 -0.032266 5.135700 7 H 0.001668 -0.000029 0.000006 0.000006 0.377507 -0.001795 8 H -0.001797 0.000006 -0.000137 0.000786 0.377513 -0.001795 9 H -0.001793 0.000006 0.000785 -0.000137 0.377518 0.001668 10 H -0.001797 -0.000138 0.000006 0.000786 -0.001796 0.377513 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001794 0.377511 12 H -0.001793 0.000785 0.000006 -0.000137 0.001669 0.377513 13 C -0.032255 -0.001791 -0.001795 0.001668 -0.032273 -0.032255 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001796 -0.001798 15 H -0.001792 -0.000137 0.000784 0.000006 -0.001795 0.001667 16 H -0.001792 0.000783 -0.000137 0.000006 0.001668 -0.001792 17 P 0.345256 -0.021422 -0.021448 -0.021446 0.345287 0.345273 7 8 9 10 11 12 1 C 0.001668 -0.001797 -0.001793 -0.001797 0.001668 -0.001793 2 H -0.000029 0.000006 0.000006 -0.000138 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000786 -0.000137 0.000786 0.000006 -0.000137 5 C 0.377507 0.377513 0.377518 -0.001796 -0.001794 0.001669 6 C -0.001795 -0.001795 0.001668 0.377513 0.377511 0.377513 7 H 0.484082 -0.016366 -0.016355 -0.000137 0.000785 0.000006 8 H -0.016366 0.484067 -0.016363 0.000785 -0.000137 0.000006 9 H -0.016355 -0.016363 0.484073 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484070 -0.016363 -0.016362 11 H 0.000785 -0.000137 0.000006 -0.016363 0.484045 -0.016353 12 H 0.000006 0.000006 -0.000029 -0.016362 -0.016353 0.484056 13 C -0.001795 0.001668 -0.001795 0.001668 -0.001795 -0.001793 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000786 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000784 17 P -0.021435 -0.021424 -0.021446 -0.021433 -0.021434 -0.021454 13 14 15 16 17 1 C -0.032255 0.001668 -0.001792 -0.001792 0.345256 2 H -0.001791 0.000006 -0.000137 0.000783 -0.021422 3 H -0.001795 0.000006 0.000784 -0.000137 -0.021448 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021446 5 C -0.032273 -0.001796 -0.001795 0.001668 0.345287 6 C -0.032255 -0.001798 0.001667 -0.001792 0.345273 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021435 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021424 9 H -0.001795 -0.000137 0.000786 0.000006 -0.021446 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 11 H -0.001795 0.000785 0.000006 -0.000137 -0.021434 12 H -0.001793 -0.000137 0.000006 0.000784 -0.021454 13 C 5.135655 0.377516 0.377517 0.377512 0.345248 14 H 0.377516 0.484071 -0.016363 -0.016356 -0.021435 15 H 0.377517 -0.016363 0.484066 -0.016363 -0.021438 16 H 0.377512 -0.016356 -0.016363 0.484064 -0.021448 17 P 0.345248 -0.021435 -0.021438 -0.021448 13.151008 Mulliken atomic charges: 1 1 C -0.510970 2 H 0.193243 3 H 0.193223 4 H 0.193214 5 C -0.510969 6 C -0.510947 7 H 0.193202 8 H 0.193206 9 H 0.193204 10 H 0.193210 11 H 0.193225 12 H 0.193229 13 C -0.510904 14 H 0.193205 15 H 0.193213 16 H 0.193223 17 P 0.725191 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068711 5 C 0.068644 6 C 0.068718 13 C 0.068737 17 P 0.725191 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269744 2 H 0.068861 3 H 0.068855 4 H 0.068808 5 C -0.269597 6 C -0.269684 7 H 0.068788 8 H 0.068787 9 H 0.068809 10 H 0.068805 11 H 0.068854 12 H 0.068754 13 C -0.269627 14 H 0.068801 15 H 0.068810 16 H 0.068753 17 P 1.252966 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063220 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063212 6 C -0.063272 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063262 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.252966 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 603.1236 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2624 YY= -31.2648 ZZ= -31.2648 XY= -0.0006 XZ= 0.0001 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0016 YY= -0.0008 ZZ= -0.0008 XY= -0.0006 XZ= 0.0001 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6224 YYY= 1.1909 ZZZ= 1.3678 XYY= -1.4886 XXY= -0.2523 XXZ= -1.2928 XZZ= 0.8658 YZZ= -0.9385 YYZ= -0.0799 XYZ= -0.7274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.5681 YYYY= -235.9043 ZZZZ= -236.2755 XXXY= 3.4681 XXXZ= -5.2233 YYYX= -4.0275 YYYZ= 3.2054 ZZZX= 2.2611 ZZZY= -5.5307 XXYY= -77.7797 XXZZ= -77.3720 YYZZ= -81.9636 XXYZ= 2.3349 YYXZ= 2.9638 ZZXY= 0.5521 N-N= 2.626765766709D+02 E-N=-1.693570204831D+03 KE= 4.978540183894D+02 Exact polarizability: 60.523 -0.002 60.518 -0.001 0.001 60.519 Approx polarizability: 83.299 -0.003 83.291 0.000 0.003 83.292 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 --- -9.2011 -6.1254 -0.0019 0.0007 0.0017 29.1776 Low frequencies --- 160.5550 192.8530 194.1941 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 -- 160.5017 192.8201 194.1826 Red. masses -- 1.0084 1.0256 1.0262 Frc consts -- 0.0153 0.0225 0.0228 IR Inten -- 0.0002 0.0002 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 0.01 -0.02 2 1 -0.19 0.14 0.09 0.08 -0.07 -0.04 0.02 0.02 -0.02 3 1 0.10 0.06 -0.23 0.00 -0.03 0.09 0.01 0.01 -0.03 4 1 0.10 -0.19 0.13 -0.02 0.04 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 6 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 7 1 0.25 -0.17 -0.12 0.33 -0.21 -0.17 0.11 -0.12 -0.05 8 1 0.05 0.32 0.10 0.07 0.42 0.13 0.00 0.14 0.04 9 1 -0.30 -0.14 0.03 -0.38 -0.17 0.05 -0.18 -0.09 0.01 10 1 -0.15 -0.06 -0.23 0.01 -0.01 0.04 0.26 0.09 0.40 11 1 -0.11 -0.06 0.26 -0.01 0.02 -0.06 0.18 0.10 -0.42 12 1 0.25 0.12 -0.02 -0.08 -0.04 0.00 -0.43 -0.19 0.05 13 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.01 14 1 -0.11 0.21 -0.15 0.14 -0.26 0.21 -0.11 0.22 -0.12 15 1 0.15 0.05 0.23 -0.18 -0.05 -0.30 0.16 0.07 0.24 16 1 -0.04 -0.27 -0.08 0.06 0.37 0.11 -0.03 -0.24 -0.07 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 -- 199.1352 221.5172 222.4956 Red. masses -- 1.0256 2.3353 2.3355 Frc consts -- 0.0240 0.0675 0.0681 IR Inten -- 0.0002 0.0002 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.13 -0.06 -0.10 0.04 -0.12 0.13 2 1 0.38 -0.27 -0.19 0.22 -0.07 -0.13 -0.07 -0.27 0.10 3 1 -0.19 -0.11 0.46 0.25 -0.01 -0.08 0.14 -0.08 0.22 4 1 -0.20 0.39 -0.26 0.06 -0.18 -0.22 0.09 -0.15 0.20 5 6 0.02 -0.02 -0.01 -0.10 0.12 0.07 -0.14 -0.11 -0.01 6 6 -0.01 0.00 0.02 0.06 0.02 0.16 0.14 0.07 -0.06 7 1 0.09 -0.07 -0.04 -0.16 0.19 0.06 -0.14 -0.21 0.15 8 1 0.04 0.06 0.03 -0.17 0.20 -0.02 -0.22 -0.11 -0.12 9 1 -0.06 -0.05 -0.02 -0.09 0.12 0.25 -0.21 -0.14 -0.05 10 1 -0.08 -0.05 -0.10 0.10 -0.02 0.23 0.12 0.24 -0.09 11 1 -0.06 -0.04 0.16 0.12 -0.09 0.21 0.24 -0.02 -0.06 12 1 0.12 0.07 0.01 0.00 0.17 0.23 0.24 0.07 -0.08 13 6 -0.01 0.02 -0.01 -0.08 -0.08 -0.13 -0.05 0.15 -0.06 14 1 -0.09 0.17 -0.12 0.03 -0.10 -0.27 -0.09 0.20 -0.05 15 1 0.11 0.06 0.14 -0.16 -0.11 -0.17 0.06 0.21 -0.18 16 1 -0.05 -0.17 -0.07 -0.22 -0.11 -0.11 -0.16 0.22 -0.01 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 -- 267.5384 268.6885 270.3779 Red. masses -- 2.4669 2.4710 2.4758 Frc consts -- 0.1040 0.1051 0.1066 IR Inten -- 1.7613 1.7746 1.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.11 0.15 0.00 -0.01 0.00 -0.11 0.10 2 1 0.09 -0.08 -0.13 0.21 -0.05 -0.04 -0.15 -0.33 0.06 3 1 0.12 -0.05 -0.10 0.32 0.07 0.03 0.12 -0.06 0.24 4 1 -0.07 -0.23 -0.22 0.09 -0.17 -0.12 0.08 -0.12 0.22 5 6 0.14 0.05 -0.02 0.05 -0.14 -0.03 -0.03 0.02 -0.14 6 6 0.13 0.08 -0.01 -0.08 0.10 -0.07 -0.03 0.06 0.14 7 1 0.19 0.15 -0.24 0.12 -0.28 0.08 -0.01 -0.02 -0.11 8 1 0.29 0.00 0.19 0.10 -0.26 0.03 -0.02 -0.01 -0.13 9 1 0.23 0.09 -0.07 0.00 -0.15 -0.31 -0.04 0.02 -0.19 10 1 0.12 0.34 -0.01 -0.11 0.13 -0.12 0.04 -0.07 0.23 11 1 0.32 -0.09 -0.03 -0.13 0.19 -0.12 0.02 -0.04 0.22 12 1 0.24 0.13 -0.02 -0.03 -0.03 -0.13 -0.13 0.26 0.24 13 6 -0.07 0.03 0.12 -0.08 -0.13 -0.01 0.11 -0.08 0.08 14 1 -0.16 0.06 0.23 0.10 -0.21 -0.16 0.09 -0.13 0.19 15 1 0.01 0.07 0.14 -0.26 -0.22 0.06 0.01 -0.14 0.26 16 1 0.03 0.06 0.11 -0.10 -0.21 -0.03 0.36 -0.13 0.00 17 15 -0.12 -0.04 0.01 -0.03 0.10 0.07 -0.03 0.07 -0.11 10 11 12 A A A Frequencies -- 614.1152 754.5357 755.4561 Red. masses -- 3.9096 3.5810 3.5915 Frc consts -- 0.8687 1.2012 1.2077 IR Inten -- 0.0000 4.2129 4.2749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.16 -0.11 0.20 0.19 0.11 0.07 0.05 0.09 2 1 -0.16 -0.15 -0.11 0.12 0.14 0.11 0.26 0.26 0.11 3 1 -0.16 -0.16 -0.10 0.17 0.18 0.16 0.04 0.05 -0.06 4 1 -0.16 -0.16 -0.10 0.26 0.26 0.20 -0.04 0.00 -0.08 5 6 0.06 -0.08 0.24 0.03 -0.10 0.17 -0.09 0.06 -0.22 6 6 -0.11 0.23 0.01 -0.08 0.10 -0.03 -0.08 0.10 0.04 7 1 0.06 -0.08 0.23 0.00 0.06 -0.02 -0.06 0.15 -0.41 8 1 0.05 -0.08 0.23 0.07 -0.01 0.24 0.01 0.07 -0.08 9 1 0.06 -0.08 0.23 0.12 -0.07 0.35 0.01 0.10 -0.19 10 1 -0.11 0.22 0.02 -0.02 0.16 0.07 -0.13 0.36 -0.02 11 1 -0.10 0.23 0.02 0.08 -0.10 0.04 0.02 0.07 -0.07 12 1 -0.10 0.23 0.01 -0.09 0.32 0.05 0.08 -0.03 -0.04 13 6 0.21 0.01 -0.14 -0.03 -0.03 -0.03 0.21 -0.02 -0.12 14 1 0.21 0.01 -0.13 -0.22 0.01 0.21 0.15 0.06 -0.15 15 1 0.21 0.01 -0.14 0.12 0.04 0.01 0.33 0.05 -0.26 16 1 0.20 0.01 -0.14 0.16 0.06 -0.05 0.05 0.05 -0.06 17 15 0.00 0.00 0.00 -0.07 -0.10 -0.13 -0.07 -0.11 0.12 13 14 15 A A A Frequencies -- 756.1414 821.6410 822.1322 Red. masses -- 3.5880 1.1711 1.1709 Frc consts -- 1.2087 0.4658 0.4663 IR Inten -- 4.2313 0.0005 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.03 -0.05 0.06 -0.01 0.03 0.01 -0.07 2 1 -0.05 0.08 0.03 -0.06 -0.28 -0.12 -0.32 -0.22 -0.05 3 1 -0.26 -0.18 -0.13 0.34 0.21 0.21 -0.11 -0.07 0.13 4 1 0.04 0.15 0.05 -0.03 -0.24 -0.02 0.24 0.23 0.28 5 6 0.02 0.01 -0.11 0.00 -0.05 -0.02 -0.04 -0.04 0.00 6 6 -0.09 0.26 0.02 0.06 0.02 0.04 -0.02 -0.01 0.02 7 1 -0.09 0.07 -0.05 -0.09 0.17 -0.21 -0.02 0.16 -0.33 8 1 -0.12 0.16 -0.31 0.00 0.13 0.00 0.11 0.03 0.23 9 1 -0.03 -0.02 0.14 0.10 -0.02 0.29 0.14 0.04 0.12 10 1 -0.10 0.13 0.00 -0.05 -0.18 -0.13 -0.06 0.19 -0.02 11 1 -0.20 0.37 0.03 -0.25 0.38 -0.05 0.06 -0.03 -0.07 12 1 -0.15 0.22 0.01 -0.01 -0.33 -0.07 0.10 -0.10 -0.04 13 6 -0.18 -0.04 0.14 -0.01 -0.03 -0.01 0.03 0.04 0.05 14 1 -0.23 0.04 0.11 -0.14 0.04 0.11 0.31 -0.03 -0.29 15 1 -0.06 0.03 0.00 0.14 0.05 -0.04 -0.23 -0.08 -0.01 16 1 -0.33 0.03 0.20 0.04 0.06 0.01 -0.23 -0.13 0.05 17 15 0.15 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 824.8976 971.9774 973.0171 Red. masses -- 1.1714 1.3002 1.2991 Frc consts -- 0.4696 0.7237 0.7247 IR Inten -- 0.0064 0.0254 0.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.05 0.01 0.06 0.03 -0.06 0.04 2 1 0.04 0.06 0.02 0.22 0.09 0.02 0.14 0.27 0.12 3 1 -0.05 -0.03 -0.04 0.17 0.11 -0.04 -0.23 -0.16 -0.20 4 1 -0.02 0.02 -0.03 -0.20 -0.23 -0.20 -0.05 0.12 -0.07 5 6 0.06 -0.03 -0.02 0.03 -0.07 -0.03 -0.08 -0.03 0.01 6 6 -0.03 -0.02 0.05 0.00 0.00 -0.08 0.07 0.03 0.00 7 1 -0.11 0.05 0.13 -0.12 0.15 -0.14 0.01 0.10 -0.31 8 1 -0.16 0.18 -0.32 -0.05 0.17 -0.12 0.14 -0.05 0.31 9 1 -0.05 -0.09 0.32 0.07 -0.07 0.37 0.12 0.06 -0.03 10 1 -0.13 0.37 -0.07 0.13 -0.18 0.10 0.05 -0.31 -0.05 11 1 0.10 -0.03 -0.14 0.04 -0.17 0.12 -0.20 0.27 0.05 12 1 0.22 -0.24 -0.09 -0.16 0.33 0.08 -0.11 -0.08 0.01 13 6 -0.03 0.05 -0.04 0.03 0.06 0.05 -0.03 0.06 -0.05 14 1 0.07 -0.13 0.10 0.29 -0.03 -0.25 0.04 -0.11 0.09 15 1 -0.25 -0.08 0.30 -0.23 -0.06 0.02 -0.21 -0.05 0.25 16 1 0.36 -0.09 -0.18 -0.18 -0.12 0.04 0.30 -0.06 -0.16 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 -- 1012.4537 1012.8146 1012.9479 Red. masses -- 1.5974 1.5927 1.5954 Frc consts -- 0.9647 0.9626 0.9645 IR Inten -- 77.5975 77.6778 77.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.06 0.03 -0.05 0.07 -0.02 0.06 0.00 2 1 -0.24 -0.03 0.02 0.22 0.31 0.13 0.00 -0.13 -0.07 3 1 -0.22 -0.15 0.05 -0.14 -0.10 -0.21 0.22 0.16 0.14 4 1 0.24 0.30 0.23 -0.10 0.08 -0.13 0.01 -0.12 0.02 5 6 0.09 -0.01 -0.03 0.04 -0.01 0.02 0.02 0.10 0.03 6 6 0.08 0.02 -0.05 0.04 0.00 0.09 0.04 0.05 0.02 7 1 -0.10 0.01 0.23 -0.01 -0.04 0.14 0.13 -0.22 0.31 8 1 -0.16 0.15 -0.38 -0.03 0.01 -0.06 -0.03 -0.18 -0.07 9 1 -0.11 -0.10 0.21 -0.03 -0.04 0.09 -0.16 0.03 -0.36 10 1 0.12 -0.41 0.01 -0.12 0.03 -0.15 -0.02 -0.12 -0.07 11 1 -0.16 0.13 0.14 -0.11 0.26 -0.11 -0.16 0.25 0.01 12 1 -0.21 0.08 0.05 0.11 -0.39 -0.08 -0.07 -0.09 0.00 13 6 0.03 0.00 -0.02 0.05 -0.03 0.08 0.01 0.10 0.02 14 1 0.03 0.01 -0.04 0.11 0.11 -0.24 0.33 -0.10 -0.18 15 1 0.06 0.01 -0.05 0.06 0.00 -0.26 -0.36 -0.09 0.15 16 1 0.03 0.01 -0.01 -0.40 -0.01 0.19 0.00 -0.19 -0.07 17 15 -0.08 0.00 0.05 -0.05 0.03 -0.08 -0.01 -0.09 -0.02 22 23 24 A A A Frequencies -- 1359.6629 1360.6127 1362.4574 Red. masses -- 1.2060 1.2057 1.2051 Frc consts -- 1.3136 1.3151 1.3180 IR Inten -- 20.8698 21.0895 21.1832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.04 -0.05 -0.05 -0.03 -0.03 -0.03 -0.02 2 1 0.19 0.27 0.02 0.18 0.26 0.03 0.12 0.13 0.00 3 1 0.28 0.09 0.15 0.28 0.09 0.13 0.16 0.06 0.06 4 1 0.12 0.20 0.23 0.10 0.22 0.20 0.06 0.12 0.13 5 6 -0.03 0.03 -0.10 0.01 -0.02 0.04 0.00 0.00 0.02 6 6 0.00 0.01 0.00 0.04 -0.09 -0.01 -0.03 0.05 0.01 7 1 -0.02 -0.28 0.37 -0.01 0.12 -0.15 0.02 0.03 -0.07 8 1 0.28 -0.14 0.35 -0.11 0.08 -0.14 -0.05 0.02 -0.05 9 1 0.04 0.02 0.46 0.00 -0.01 -0.19 0.01 0.01 -0.07 10 1 0.02 -0.02 0.02 -0.04 0.42 -0.07 0.02 -0.24 0.05 11 1 0.01 -0.02 0.02 -0.30 0.30 -0.06 0.18 -0.17 0.01 12 1 0.01 -0.02 -0.02 -0.14 0.36 0.19 0.10 -0.19 -0.11 13 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.09 -0.01 0.06 14 1 -0.04 0.00 0.06 0.03 0.00 -0.06 0.29 -0.11 -0.37 15 1 -0.04 -0.02 0.06 0.05 0.02 -0.03 0.34 0.21 -0.26 16 1 -0.07 0.02 0.01 0.07 0.02 -0.01 0.47 -0.04 -0.10 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 -- 1387.6165 1453.5253 1454.1907 Red. masses -- 1.1846 1.0491 1.0488 Frc consts -- 1.3438 1.3059 1.3068 IR Inten -- 0.0271 0.0097 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.03 0.00 0.02 -0.03 0.00 0.01 -0.02 2 1 -0.17 -0.23 -0.02 0.08 0.18 0.02 0.01 0.13 0.03 3 1 -0.25 -0.08 -0.12 -0.19 -0.10 0.28 -0.10 -0.05 0.19 4 1 -0.10 -0.19 -0.20 0.09 -0.30 0.08 0.03 -0.17 0.02 5 6 -0.01 0.02 -0.05 -0.01 -0.03 -0.01 -0.04 0.00 0.01 6 6 0.03 -0.06 0.00 0.00 0.00 0.03 0.01 0.01 -0.02 7 1 -0.01 -0.16 0.21 -0.16 -0.02 0.23 0.29 -0.28 -0.06 8 1 0.16 -0.09 0.20 0.06 0.42 0.12 -0.15 0.07 -0.16 9 1 0.01 0.01 0.27 0.21 0.08 -0.20 0.36 0.18 0.08 10 1 -0.03 0.28 -0.05 -0.16 -0.16 -0.22 0.04 0.16 0.03 11 1 -0.21 0.20 -0.03 0.18 0.02 -0.29 -0.08 -0.09 0.26 12 1 -0.10 0.24 0.13 -0.03 0.16 0.09 -0.15 -0.17 -0.04 13 6 -0.05 0.00 0.04 0.00 0.02 0.01 0.02 -0.02 0.03 14 1 0.18 -0.06 -0.23 -0.02 -0.05 0.14 -0.20 0.32 -0.15 15 1 0.21 0.13 -0.17 0.00 0.02 -0.17 -0.27 -0.13 -0.19 16 1 0.29 -0.02 -0.06 -0.02 -0.23 -0.07 0.22 0.05 -0.01 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 -- 1454.4360 1461.0975 1461.7906 Red. masses -- 1.0490 1.0432 1.0432 Frc consts -- 1.3074 1.3122 1.3133 IR Inten -- 0.0019 0.0017 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 -0.01 0.03 -0.02 0.02 0.00 2 1 0.35 -0.21 -0.17 -0.07 -0.18 -0.02 0.29 -0.14 -0.13 3 1 -0.11 -0.01 -0.25 0.18 0.09 -0.28 -0.12 -0.02 -0.16 4 1 0.16 -0.07 0.27 -0.08 0.29 -0.07 0.14 -0.10 0.22 5 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.01 -0.01 6 6 0.03 0.01 0.01 0.02 0.01 -0.02 -0.02 -0.01 -0.02 7 1 -0.10 0.04 0.08 -0.06 -0.08 0.17 -0.26 0.20 0.10 8 1 0.04 0.11 0.06 0.01 0.34 0.06 0.12 0.06 0.16 9 1 0.00 -0.01 -0.08 0.23 0.10 -0.15 -0.21 -0.10 -0.12 10 1 -0.17 0.09 -0.28 0.04 0.19 0.04 0.20 0.04 0.30 11 1 0.12 -0.16 0.12 -0.09 -0.11 0.31 -0.18 0.09 0.09 12 1 -0.39 -0.12 0.06 -0.18 -0.21 -0.04 0.26 -0.03 -0.09 13 6 -0.01 -0.03 -0.01 0.00 0.03 0.00 0.02 0.00 0.02 14 1 0.05 0.04 -0.19 0.03 -0.17 0.25 -0.19 0.23 -0.03 15 1 0.03 -0.02 0.27 0.09 0.07 -0.17 -0.23 -0.09 -0.28 16 1 0.01 0.33 0.11 -0.11 -0.33 -0.09 0.17 -0.12 -0.06 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 -- 1480.2922 1480.9851 1481.4022 Red. masses -- 1.0411 1.0410 1.0410 Frc consts -- 1.3441 1.3453 1.3460 IR Inten -- 25.5166 25.5818 25.6736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.02 0.02 2 1 0.14 0.04 -0.03 -0.31 0.24 0.16 -0.11 -0.18 -0.01 3 1 -0.11 -0.04 0.06 0.09 0.00 0.30 0.23 0.11 -0.27 4 1 0.09 -0.14 0.12 -0.14 0.00 -0.25 -0.09 0.34 -0.09 5 6 0.01 0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.03 7 1 0.08 0.10 -0.22 -0.32 0.26 0.11 0.01 -0.01 0.00 8 1 -0.02 -0.40 -0.07 0.16 0.05 0.20 0.01 -0.04 0.01 9 1 -0.27 -0.12 0.18 -0.28 -0.14 -0.15 -0.02 -0.01 0.03 10 1 -0.13 0.10 -0.21 -0.04 0.14 -0.08 -0.19 -0.18 -0.28 11 1 0.08 -0.13 0.11 0.01 -0.14 0.23 0.22 -0.01 -0.30 12 1 -0.31 -0.09 0.05 -0.25 -0.18 -0.01 -0.10 0.18 0.11 13 6 0.00 0.03 0.01 0.00 -0.01 0.01 0.02 -0.01 0.02 14 1 -0.04 -0.10 0.26 -0.05 0.13 -0.13 -0.22 0.29 -0.07 15 1 0.02 0.05 -0.30 -0.09 -0.05 0.00 -0.28 -0.12 -0.25 16 1 -0.04 -0.40 -0.13 0.11 0.11 0.02 0.22 -0.05 -0.05 17 15 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3063.9467 3064.1947 3064.2067 Red. masses -- 1.0330 1.0331 1.0331 Frc consts -- 5.7137 5.7149 5.7149 IR Inten -- 4.8352 4.8641 4.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.01 2 1 -0.05 0.07 -0.20 0.09 -0.13 0.35 -0.05 0.07 -0.20 3 1 0.10 -0.21 -0.01 -0.16 0.35 0.02 0.09 -0.19 -0.01 4 1 -0.19 -0.01 0.13 0.31 0.01 -0.21 -0.18 -0.01 0.12 5 6 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 7 1 -0.33 -0.33 -0.21 -0.06 -0.06 -0.04 0.02 0.02 0.01 8 1 0.42 0.02 -0.28 0.07 0.00 -0.04 -0.03 0.00 0.02 9 1 -0.21 0.46 0.03 -0.04 0.08 0.01 0.01 -0.02 0.00 10 1 -0.10 -0.01 0.06 -0.02 0.00 0.02 0.40 0.03 -0.27 11 1 0.08 0.07 0.05 0.01 0.01 0.01 -0.32 -0.31 -0.21 12 1 -0.02 0.03 -0.10 0.00 0.01 -0.02 0.11 -0.15 0.44 13 6 -0.01 0.00 0.00 -0.03 0.00 0.02 -0.02 0.00 0.01 14 1 0.07 0.07 0.04 0.27 0.27 0.18 0.15 0.15 0.10 15 1 0.04 -0.09 -0.01 0.17 -0.39 -0.02 0.09 -0.20 -0.01 16 1 -0.02 0.03 -0.09 -0.10 0.13 -0.39 -0.06 0.07 -0.21 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 -- 3066.1898 3157.4304 3157.6084 Red. masses -- 1.0333 1.1055 1.1055 Frc consts -- 5.7235 6.4934 6.4940 IR Inten -- 0.0168 0.0063 0.0305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.01 -0.02 0.01 -0.02 0.01 0.02 2 1 0.07 -0.10 0.27 -0.03 0.04 -0.13 -0.03 0.03 -0.09 3 1 -0.12 0.27 0.02 -0.08 0.18 0.01 0.05 -0.11 0.00 4 1 0.24 0.01 -0.17 -0.05 -0.01 0.03 0.19 0.01 -0.13 5 6 0.00 -0.01 0.02 -0.06 -0.03 0.00 0.01 -0.05 -0.02 6 6 -0.01 0.02 0.00 0.05 0.02 0.01 -0.02 -0.01 -0.03 7 1 -0.17 -0.17 -0.11 0.33 0.32 0.22 0.22 0.20 0.14 8 1 0.22 0.01 -0.14 0.38 0.02 -0.26 -0.10 -0.01 0.06 9 1 -0.11 0.23 0.02 -0.03 0.04 0.00 -0.19 0.41 0.02 10 1 0.24 0.02 -0.16 -0.30 -0.01 0.21 0.00 0.00 -0.01 11 1 -0.19 -0.19 -0.12 -0.30 -0.30 -0.20 0.18 0.18 0.11 12 1 0.07 -0.09 0.27 -0.02 0.04 -0.10 0.06 -0.09 0.25 13 6 0.02 0.00 -0.01 -0.01 0.02 -0.01 0.02 0.05 0.04 14 1 -0.20 -0.19 -0.13 -0.01 -0.01 -0.01 -0.35 -0.34 -0.22 15 1 -0.13 0.28 0.02 0.09 -0.20 -0.02 0.15 -0.30 -0.01 16 1 0.07 -0.10 0.28 0.05 -0.06 0.19 -0.04 0.07 -0.18 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 -- 3157.9521 3158.0168 3158.4900 Red. masses -- 1.1040 1.1041 1.1039 Frc consts -- 6.4869 6.4878 6.4886 IR Inten -- 0.0252 0.0088 0.0596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 -0.02 0.05 -0.04 0.01 0.01 -0.03 2 1 -0.07 0.09 -0.25 0.12 -0.16 0.50 0.06 -0.07 0.21 3 1 0.12 -0.28 -0.01 0.20 -0.44 -0.04 0.00 0.00 -0.01 4 1 0.48 0.03 -0.31 -0.05 0.01 0.02 -0.19 -0.01 0.12 5 6 0.04 -0.01 -0.01 -0.01 -0.03 -0.01 0.03 -0.03 -0.02 6 6 0.03 0.02 0.00 0.02 0.01 0.02 -0.01 -0.01 0.06 7 1 -0.06 -0.07 -0.05 0.17 0.16 0.11 0.05 0.03 0.02 8 1 -0.29 -0.02 0.20 0.07 0.00 -0.05 -0.26 -0.02 0.17 9 1 -0.10 0.23 0.01 -0.08 0.16 0.01 -0.15 0.34 0.02 10 1 -0.23 -0.01 0.16 -0.05 0.00 0.04 0.32 0.01 -0.20 11 1 -0.18 -0.18 -0.12 -0.14 -0.15 -0.09 -0.07 -0.07 -0.03 12 1 0.00 0.01 -0.01 -0.03 0.05 -0.15 -0.12 0.16 -0.44 13 6 -0.02 -0.02 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.03 14 1 0.20 0.19 0.12 0.00 -0.01 0.00 0.03 0.04 0.02 15 1 -0.04 0.08 0.00 -0.15 0.33 0.03 0.14 -0.30 -0.03 16 1 0.05 -0.07 0.19 -0.08 0.11 -0.34 0.09 -0.12 0.36 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 -- 3159.7552 3160.0089 3160.1914 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4976 6.4988 6.4996 IR Inten -- 3.6754 3.6877 3.6616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.04 -0.04 -0.01 0.01 0.02 -0.04 2 1 -0.03 0.03 -0.09 -0.03 0.04 -0.14 0.10 -0.13 0.39 3 1 0.02 -0.04 0.00 -0.20 0.46 0.03 0.06 -0.13 -0.02 4 1 0.14 0.01 -0.09 -0.29 -0.02 0.19 -0.23 -0.01 0.15 5 6 -0.04 -0.03 0.00 0.03 -0.04 -0.02 0.01 0.00 0.00 6 6 -0.05 -0.02 0.00 0.01 0.01 -0.01 0.01 0.01 -0.06 7 1 0.28 0.28 0.19 0.08 0.07 0.04 -0.01 -0.01 -0.01 8 1 0.25 0.01 -0.17 -0.28 -0.02 0.19 -0.07 -0.01 0.05 9 1 -0.06 0.12 0.01 -0.18 0.41 0.02 -0.02 0.05 0.00 10 1 0.30 0.01 -0.21 -0.14 0.00 0.09 -0.32 -0.01 0.20 11 1 0.28 0.28 0.19 -0.02 -0.02 -0.02 0.11 0.11 0.06 12 1 0.01 -0.03 0.07 0.03 -0.03 0.10 0.13 -0.18 0.50 13 6 -0.02 -0.04 -0.03 0.01 -0.04 0.01 -0.02 0.01 -0.04 14 1 0.30 0.29 0.19 0.11 0.09 0.07 0.13 0.13 0.08 15 1 -0.11 0.22 0.01 -0.16 0.35 0.03 0.07 -0.16 -0.02 16 1 0.04 -0.07 0.19 -0.05 0.06 -0.21 0.09 -0.13 0.36 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 -- 545.35235 545.43705 545.46631 X 0.99996 -0.00891 0.00274 Y 0.00886 0.99981 0.01754 Z -0.00290 -0.01752 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15882 0.15880 0.15879 Rotational constants (GHZ): 3.30931 3.30880 3.30862 Zero-point vibrational energy 401080.6 (Joules/Mol) 95.86057 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.93 277.42 279.39 286.51 318.71 (Kelvin) 320.12 384.93 386.58 389.01 883.57 1085.61 1086.93 1087.92 1182.16 1182.86 1186.84 1398.46 1399.95 1456.69 1457.21 1457.40 1956.25 1957.62 1960.27 1996.47 2091.30 2092.25 2092.61 2102.19 2103.19 2129.81 2130.80 2131.40 4408.33 4408.69 4408.70 4411.56 4542.83 4543.09 4543.58 4543.68 4544.36 4546.18 4546.54 4546.80 Zero-point correction= 0.152764 (Hartree/Particle) Thermal correction to Energy= 0.161273 Thermal correction to Enthalpy= 0.162217 Thermal correction to Gibbs Free Energy= 0.121262 Sum of electronic and zero-point Energies= -500.674265 Sum of electronic and thermal Energies= -500.665756 Sum of electronic and thermal Enthalpies= -500.664812 Sum of electronic and thermal Free Energies= -500.705766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.200 30.279 86.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.423 24.317 20.171 Vibration 1 0.622 1.891 2.544 Vibration 2 0.635 1.850 2.201 Vibration 3 0.635 1.848 2.188 Vibration 4 0.637 1.841 2.141 Vibration 5 0.648 1.808 1.947 Vibration 6 0.648 1.807 1.939 Vibration 7 0.673 1.733 1.612 Vibration 8 0.673 1.731 1.605 Vibration 9 0.674 1.728 1.594 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.167207D-55 -55.776746 -128.430704 Total V=0 0.308645D+15 14.489459 33.363212 Vib (Bot) 0.339478D-68 -68.469189 -157.656133 Vib (Bot) 1 0.125939D+01 0.100160 0.230628 Vib (Bot) 2 0.103689D+01 0.015734 0.036229 Vib (Bot) 3 0.102910D+01 0.012457 0.028683 Vib (Bot) 4 0.100164D+01 0.000710 0.001635 Vib (Bot) 5 0.892380D+00 -0.049450 -0.113863 Vib (Bot) 6 0.888089D+00 -0.051544 -0.118684 Vib (Bot) 7 0.723272D+00 -0.140698 -0.323969 Vib (Bot) 8 0.719757D+00 -0.142814 -0.328842 Vib (Bot) 9 0.714645D+00 -0.145909 -0.335969 Vib (Bot) 10 0.239610D+00 -0.620495 -1.428743 Vib (V=0) 0.626637D+02 1.797016 4.137783 Vib (V=0) 1 0.185501D+01 0.268347 0.617893 Vib (V=0) 2 0.165115D+01 0.217787 0.501472 Vib (V=0) 3 0.164413D+01 0.215937 0.497214 Vib (V=0) 4 0.161950D+01 0.209380 0.482116 Vib (V=0) 5 0.152291D+01 0.182674 0.420622 Vib (V=0) 6 0.151917D+01 0.181606 0.418162 Vib (V=0) 7 0.137927D+01 0.139651 0.321557 Vib (V=0) 8 0.137638D+01 0.138740 0.319460 Vib (V=0) 9 0.137219D+01 0.137415 0.316409 Vib (V=0) 10 0.105445D+01 0.023025 0.053018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144192D+06 5.158941 11.878901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016399 -0.000055443 -0.000060159 2 1 -0.000002260 -0.000006312 0.000008751 3 1 0.000024188 0.000029083 0.000020985 4 1 0.000009370 0.000044823 0.000009801 5 6 0.000044838 0.000059868 0.000045406 6 6 0.000071686 -0.000021281 -0.000003503 7 1 -0.000020713 0.000018529 0.000009760 8 1 0.000018195 -0.000031142 -0.000014103 9 1 -0.000028424 -0.000011499 -0.000027787 10 1 -0.000053929 0.000046396 0.000020879 11 1 0.000010927 -0.000010206 -0.000035213 12 1 -0.000026202 0.000002102 -0.000030754 13 6 0.000005624 -0.000020511 -0.000016899 14 1 -0.000016662 0.000004385 -0.000014784 15 1 0.000048058 -0.000004658 0.000077392 16 1 0.000026779 -0.000034414 0.000013386 17 15 -0.000095076 -0.000009719 -0.000003158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095076 RMS 0.000033689 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 --- 0.00098 0.00148 0.00150 0.00158 0.00417 Eigenvalues --- 0.00421 0.00704 0.00711 0.00721 0.03869 Eigenvalues --- 0.03872 0.03890 0.03915 0.05228 0.05241 Eigenvalues --- 0.05249 0.06188 0.06195 0.09886 0.09888 Eigenvalues --- 0.09892 0.10165 0.10176 0.10178 0.11141 Eigenvalues --- 0.11144 0.15971 0.15990 0.16014 0.20331 Eigenvalues --- 0.35737 0.35758 0.35790 0.56661 0.64900 Eigenvalues --- 0.64970 0.65010 0.72741 0.72744 0.72764 Eigenvalues --- 0.83521 0.83542 0.83559 0.86537 0.86545 Angle between quadratic step and forces= 75.69 degrees. Linear search not attempted -- first point. TrRot= -0.000125 -0.000149 0.000088 0.000006 0.000067 0.000006 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.22359 -0.00002 0.00000 -0.00085 -0.00110 2.22249 Y1 2.18048 -0.00006 0.00000 -0.00098 -0.00110 2.17938 Z1 -1.44354 -0.00006 0.00000 -0.00041 -0.00047 -1.44401 X2 2.71288 0.00000 0.00000 -0.00048 -0.00085 2.71202 Y2 1.53337 -0.00001 0.00000 -0.00188 -0.00199 1.53138 Z2 -3.34366 0.00001 0.00000 0.00004 -0.00006 -3.34372 X3 1.38229 0.00002 0.00000 -0.00049 -0.00077 1.38152 Y3 4.06318 0.00003 0.00000 -0.00080 -0.00094 4.06225 Z3 -1.56969 0.00002 0.00000 -0.00106 -0.00107 -1.57075 X4 3.94433 0.00001 0.00000 -0.00099 -0.00116 3.94317 Y4 2.28662 0.00004 0.00000 0.00028 0.00018 2.28680 Z4 -0.30505 0.00001 0.00000 -0.00019 -0.00037 -0.30542 X5 -0.79402 0.00004 0.00000 0.00065 0.00072 -0.79329 Y5 1.09676 0.00006 0.00000 0.00124 0.00108 1.09784 Z5 3.15398 0.00005 0.00000 0.00034 0.00048 3.15446 X6 1.42027 0.00007 0.00000 0.00076 0.00069 1.42095 Y6 -3.11869 -0.00002 0.00000 -0.00007 -0.00020 -3.11889 Z6 0.19682 0.00000 0.00000 -0.00080 -0.00081 0.19601 X7 -2.13221 -0.00002 0.00000 -0.00176 -0.00161 -2.13382 Y7 -0.20670 0.00002 0.00000 0.00415 0.00397 -0.20273 Z7 4.03641 0.00001 0.00000 0.00103 0.00126 4.03767 X8 0.91201 0.00002 0.00000 0.00100 0.00115 0.91316 Y8 1.19775 -0.00003 0.00000 -0.00126 -0.00140 1.19635 Z8 4.31491 -0.00001 0.00000 0.00002 0.00005 4.31496 X9 -1.65058 -0.00003 0.00000 0.00336 0.00340 -1.64717 Y9 2.97410 -0.00001 0.00000 0.00240 0.00223 2.97634 Z9 3.05184 -0.00003 0.00000 -0.00117 -0.00098 3.05086 X10 3.13775 -0.00005 0.00000 -0.00496 -0.00496 3.13279 Y10 -3.03888 0.00005 0.00000 -0.00065 -0.00076 -3.03964 Z10 1.34242 0.00002 0.00000 0.00761 0.00749 1.34991 X11 0.09341 0.00001 0.00000 -0.00176 -0.00176 0.09165 Y11 -4.44338 -0.00001 0.00000 -0.00403 -0.00418 -4.44756 Z11 1.06471 -0.00004 0.00000 -0.01081 -0.01073 1.05398 X12 1.90406 -0.00003 0.00000 0.00972 0.00953 1.91359 Y12 -3.79285 0.00000 0.00000 0.00583 0.00570 -3.78715 Z12 -1.69523 -0.00003 0.00000 -0.00067 -0.00071 -1.69594 X13 -2.84988 0.00001 0.00000 -0.00055 -0.00080 -2.85068 Y13 -0.15856 -0.00002 0.00000 -0.00056 -0.00075 -0.15931 Z13 -1.90698 -0.00002 0.00000 0.00083 0.00110 -1.90588 X14 -4.19796 -0.00002 0.00000 -0.00124 -0.00141 -4.19937 Y14 -1.46866 0.00000 0.00000 -0.00037 -0.00057 -1.46923 Z14 -1.04984 -0.00001 0.00000 0.00001 0.00038 -1.04947 X15 -3.71741 0.00005 0.00000 0.00060 0.00031 -3.71709 Y15 1.71224 0.00000 0.00000 0.00000 -0.00020 1.71204 Z15 -2.03410 0.00008 0.00000 0.00246 0.00280 -2.03131 X16 -2.38828 0.00003 0.00000 -0.00016 -0.00053 -2.38881 Y16 -0.81711 -0.00003 0.00000 -0.00005 -0.00023 -0.81734 Z16 -3.81007 0.00001 0.00000 0.00074 0.00099 -3.80908 X17 0.00000 -0.00010 0.00000 -0.00074 -0.00087 -0.00087 Y17 0.00003 -0.00001 0.00000 -0.00069 -0.00084 -0.00081 Z17 -0.00029 0.00000 0.00000 0.00055 0.00063 0.00035 Item Value Threshold Converged? 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ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 9 minutes 51.1 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 16:30:28 2012.