Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; --------------------- [P(CH3)4)]+ frequency --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0.00001 0.00002 0.00001 C -0.85108 -0.9364 1.30306 H -0.13111 -1.5485 1.85285 H -1.33818 -0.24813 1.99897 H -1.60777 -1.58893 0.85933 C -1.20681 1.01187 -0.90497 H -1.69577 1.70996 -0.22024 H -0.70218 1.57915 -1.69162 H -1.96525 0.36921 -1.36 C 0.80431 -1.15476 -1.1484 H 1.31919 -0.59866 -1.93639 H 1.5327 -1.76788 -0.611 H 0.05607 -1.80847 -1.60455 C 1.25357 1.07928 0.7503 H 0.77719 1.77798 1.44323 H 1.98414 0.47746 1.29744 H 1.7709 1.64663 -0.02802 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 15 0 0.000012 0.000019 0.000007 2 6 0 -0.851082 -0.936404 1.303060 3 1 0 -0.131112 -1.548501 1.852850 4 1 0 -1.338176 -0.248125 1.998973 5 1 0 -1.607773 -1.588926 0.859329 6 6 0 -1.206812 1.011865 -0.904973 7 1 0 -1.695772 1.709958 -0.220238 8 1 0 -0.702180 1.579149 -1.691620 9 1 0 -1.965251 0.369213 -1.359998 10 6 0 0.804305 -1.154756 -1.148404 11 1 0 1.319188 -0.598656 -1.936390 12 1 0 1.532699 -1.767882 -0.611003 13 1 0 0.056065 -1.808474 -1.604548 14 6 0 1.253573 1.079278 0.750297 15 1 0 0.777189 1.777977 1.443233 16 1 0 1.984138 0.477460 1.297443 17 1 0 1.770901 1.646628 -0.028017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816369 0.000000 3 H 2.418292 1.093293 0.000000 4 H 2.418303 1.093290 1.780262 0.000000 5 H 2.418295 1.093281 1.780238 1.780230 0.000000 6 C 1.816382 2.966093 3.913846 3.168238 3.168224 7 H 2.418281 3.168149 4.166943 2.981084 3.472153 8 H 2.418331 3.913858 4.761468 4.167001 4.167030 9 H 2.418300 3.168262 4.167024 3.472321 2.981193 10 C 1.816381 2.966085 3.168212 3.913845 3.168220 11 H 2.418320 3.913845 4.167003 4.761464 4.166987 12 H 2.418251 3.168186 2.981102 4.166960 3.472242 13 H 2.418344 3.168218 3.472207 4.167009 2.981149 14 C 1.816356 2.966158 3.168312 3.168336 3.913886 15 H 2.418272 3.168403 3.472499 2.981393 4.167136 16 H 2.418273 3.168204 2.981154 3.472231 4.166980 17 H 2.418296 3.913900 4.167033 4.167150 4.761474 6 7 8 9 10 6 C 0.000000 7 H 1.093288 0.000000 8 H 1.093288 1.780253 0.000000 9 H 1.093288 1.780244 1.780243 0.000000 10 C 2.966159 3.913881 3.168409 3.168232 0.000000 11 H 3.168324 4.167117 2.981388 3.472253 1.093286 12 H 3.913864 4.761417 4.167137 4.166992 1.093289 13 H 3.168371 4.167087 3.472536 2.981249 1.093288 14 C 2.966135 3.168333 3.168249 3.913868 2.966111 15 H 3.168163 2.981157 3.472084 4.166977 3.913852 16 H 3.913871 4.167031 4.167076 4.761448 3.168328 17 H 3.168399 3.472576 2.981318 4.167109 3.168174 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 H 1.780241 1.780232 0.000000 14 C 3.168289 3.168181 3.913877 0.000000 15 H 4.167013 4.166989 4.761472 1.093290 0.000000 16 H 3.472443 2.981195 4.167075 1.093288 1.780260 17 H 2.981146 3.472102 4.166994 1.093292 1.780251 16 17 16 H 0.000000 17 H 1.780244 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 15 0 0.000012 0.000019 0.000007 2 6 0 -0.843019 -0.938179 1.307019 3 1 0 -0.118315 -1.544284 1.857226 4 1 0 -1.333230 -0.251078 2.001907 5 1 0 -1.596366 -1.596606 0.866332 6 6 0 -1.214632 1.001867 -0.905634 7 1 0 -1.706788 1.698740 -0.221947 8 1 0 -0.714880 1.570165 -1.694661 9 1 0 -1.969808 0.353268 -1.357639 10 6 0 0.809566 -1.152808 -1.146663 11 1 0 1.319637 -0.595633 -1.937016 12 1 0 1.542680 -1.759923 -0.608857 13 1 0 0.064656 -1.812412 -1.599775 14 6 0 1.248070 1.089102 0.745259 15 1 0 0.768499 1.786681 1.437124 16 1 0 1.983301 0.493334 1.292776 17 1 0 1.760532 1.657568 -0.035457 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091069 3.3090862 3.3089762 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6818409891 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.827011493 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -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 0.10546402D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.27D+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 3.33D-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= 4.76D-06 5.20D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.16D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.94D-12 4.62D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.47D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46739 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57689 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69736 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81617 1.09569 Alpha virt. eigenvalues -- 1.09570 1.09573 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30725 1.50576 1.50578 Alpha virt. eigenvalues -- 1.50580 1.75112 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14682 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19109 2.19109 2.19110 2.19410 2.19411 Alpha virt. eigenvalues -- 2.41966 2.47508 2.47509 2.47510 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65369 2.67388 Alpha virt. eigenvalues -- 2.67389 2.67390 2.95830 3.00656 3.00657 Alpha virt. eigenvalues -- 3.00657 3.22460 3.22460 3.22461 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25159 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150657 0.345299 -0.021436 -0.021437 -0.021433 0.345286 2 C 0.345299 5.135736 0.377513 0.377514 0.377516 -0.032270 3 H -0.021436 0.377513 0.484056 -0.016358 -0.016360 0.001668 4 H -0.021437 0.377514 -0.016358 0.484055 -0.016361 -0.001795 5 H -0.021433 0.377516 -0.016360 -0.016361 0.484049 -0.001795 6 C 0.345286 -0.032270 0.001668 -0.001795 -0.001795 5.135744 7 H -0.021435 -0.001796 0.000006 0.000785 -0.000137 0.377514 8 H -0.021435 0.001668 -0.000029 0.000006 0.000006 0.377516 9 H -0.021434 -0.001795 0.000006 -0.000137 0.000785 0.377516 10 C 0.345285 -0.032269 -0.001795 0.001668 -0.001795 -0.032267 11 H -0.021435 0.001668 0.000006 -0.000029 0.000006 -0.001795 12 H -0.021437 -0.001795 0.000785 0.000006 -0.000137 0.001668 13 H -0.021432 -0.001795 -0.000137 0.000006 0.000785 -0.001795 14 C 0.345294 -0.032265 -0.001795 -0.001795 0.001668 -0.032268 15 H -0.021437 -0.001795 -0.000137 0.000785 0.000006 -0.001796 16 H -0.021435 -0.001796 0.000785 -0.000137 0.000006 0.001668 17 H -0.021433 0.001668 0.000006 0.000006 -0.000029 -0.001795 7 8 9 10 11 12 1 P -0.021435 -0.021435 -0.021434 0.345285 -0.021435 -0.021437 2 C -0.001796 0.001668 -0.001795 -0.032269 0.001668 -0.001795 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000006 0.000785 4 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 5 H -0.000137 0.000006 0.000785 -0.001795 0.000006 -0.000137 6 C 0.377514 0.377516 0.377516 -0.032267 -0.001795 0.001668 7 H 0.484062 -0.016360 -0.016360 0.001668 0.000006 -0.000029 8 H -0.016360 0.484053 -0.016360 -0.001794 0.000785 0.000006 9 H -0.016360 -0.016360 0.484054 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001794 -0.001795 5.135739 0.377517 0.377513 11 H 0.000006 0.000785 -0.000137 0.377517 0.484054 -0.016359 12 H -0.000029 0.000006 0.000006 0.377513 -0.016359 0.484068 13 H 0.000006 -0.000137 0.000785 0.377516 -0.016360 -0.016362 14 C -0.001795 -0.001795 0.001668 -0.032268 -0.001795 -0.001795 15 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 16 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 17 H -0.000137 0.000785 0.000006 -0.001796 0.000785 -0.000137 13 14 15 16 17 1 P -0.021432 0.345294 -0.021437 -0.021435 -0.021433 2 C -0.001795 -0.032265 -0.001795 -0.001796 0.001668 3 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 4 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 5 H 0.000785 0.001668 0.000006 0.000006 -0.000029 6 C -0.001795 -0.032268 -0.001796 0.001668 -0.001795 7 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 8 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 9 H 0.000785 0.001668 0.000006 -0.000029 0.000006 10 C 0.377516 -0.032268 0.001668 -0.001795 -0.001796 11 H -0.016360 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016362 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484054 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135729 0.377516 0.377513 0.377514 15 H -0.000029 0.377516 0.484051 -0.016358 -0.016359 16 H 0.000006 0.377513 -0.016358 0.484054 -0.016361 17 H 0.000006 0.377514 -0.016359 -0.016361 0.484048 Mulliken charges: 1 1 P 0.725397 2 C -0.511008 3 H 0.193218 4 H 0.193219 5 H 0.193223 6 C -0.511007 7 H 0.193213 8 H 0.193218 9 H 0.193218 10 C -0.511001 11 H 0.193216 12 H 0.193211 13 H 0.193218 14 C -0.511001 15 H 0.193221 16 H 0.193220 17 H 0.193225 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725397 2 C 0.068653 6 C 0.068643 10 C 0.068644 14 C 0.068664 APT charges: 1 1 P 1.252766 2 C -0.269688 3 H 0.068823 4 H 0.068829 5 H 0.068825 6 C -0.269661 7 H 0.068824 8 H 0.068834 9 H 0.068828 10 C -0.269664 11 H 0.068828 12 H 0.068815 13 H 0.068830 14 C -0.269686 15 H 0.068834 16 H 0.068829 17 H 0.068832 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252766 2 C -0.063211 6 C -0.063174 10 C -0.063191 14 C -0.063190 Electronic spatial extent (au): = 603.1024 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2639 YY= -31.2639 ZZ= -31.2644 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0001 ZZ= -0.0003 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0359 YYY= -0.0261 ZZZ= 0.1698 XYY= 0.2559 XXY= 0.7543 XXZ= 0.0013 XZZ= -0.2919 YZZ= -0.7279 YYZ= -0.1712 XYZ= 1.8143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.1461 YYYY= -246.5656 ZZZZ= -244.9067 XXXY= 0.6682 XXXZ= 4.1074 YYYX= -0.3732 YYYZ= 1.7844 ZZZX= -4.1177 ZZZY= -1.5901 XXYY= -74.4308 XXZZ= -76.0742 YYZZ= -74.6510 XXYZ= -0.1945 YYXZ= 0.0100 ZZXY= -0.2915 N-N= 2.626818409891D+02 E-N=-1.693580868802D+03 KE= 4.978543740624D+02 Exact polarizability: 60.518 0.000 60.518 0.000 0.000 60.517 Approx polarizability: 83.290 0.000 83.290 0.000 0.000 83.288 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 --- -15.1139 -0.0002 0.0012 0.0012 5.8940 14.7736 Low frequencies --- 156.2222 191.5376 191.9513 Diagonal vibrational polarizability: 3.5381201 3.5376696 3.5360585 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 156.2208 191.5372 191.9507 Red. masses -- 1.0079 1.0255 1.0255 Frc consts -- 0.0145 0.0222 0.0223 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 3 1 0.04 0.22 0.18 0.05 0.27 0.23 -0.06 -0.25 -0.21 4 1 -0.24 -0.01 -0.16 -0.27 0.02 -0.18 0.28 0.04 0.19 5 1 0.20 -0.21 -0.02 0.22 -0.23 -0.01 -0.25 0.27 0.04 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.02 7 1 0.21 0.20 -0.06 -0.31 -0.30 0.09 -0.10 -0.10 -0.01 8 1 -0.04 -0.23 -0.19 0.07 0.35 0.29 0.03 0.09 0.07 9 1 -0.17 0.02 0.25 0.25 -0.02 -0.37 0.09 -0.03 -0.14 10 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.02 11 1 0.23 0.01 0.15 -0.01 -0.03 0.00 0.07 -0.02 0.05 12 1 -0.20 -0.19 0.05 -0.03 -0.03 0.00 -0.04 -0.05 0.05 13 1 -0.04 0.18 -0.21 -0.04 0.00 0.00 0.00 0.02 -0.02 14 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 15 1 0.03 -0.19 0.22 0.05 -0.08 0.08 0.04 -0.27 0.32 16 1 0.16 -0.02 -0.24 0.08 -0.03 -0.12 0.24 -0.01 -0.36 17 1 -0.20 0.21 0.03 -0.07 0.07 -0.01 -0.31 0.32 0.03 4 5 6 A A A Frequencies -- 192.9070 221.3260 221.4743 Red. masses -- 1.0255 2.3359 2.3360 Frc consts -- 0.0225 0.0674 0.0675 IR Inten -- 0.0000 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.01 0.15 -0.06 0.05 0.02 0.13 0.11 3 1 0.02 -0.09 -0.08 0.29 0.00 -0.05 0.02 0.18 0.16 4 1 0.13 0.00 0.09 0.18 -0.13 0.13 0.10 0.26 0.04 5 1 -0.07 0.08 0.04 0.17 -0.14 0.14 -0.05 0.11 0.25 6 6 -0.02 -0.01 0.01 0.13 0.05 -0.11 -0.03 -0.14 -0.11 7 1 -0.12 -0.11 0.04 0.11 0.13 -0.20 -0.14 -0.11 -0.22 8 1 -0.01 0.10 0.09 0.29 -0.02 -0.06 -0.05 -0.19 -0.16 9 1 0.07 -0.04 -0.10 0.12 0.12 -0.19 0.06 -0.27 -0.07 10 6 0.00 0.00 0.00 -0.15 -0.06 -0.04 -0.02 0.12 -0.13 11 1 0.41 0.02 0.28 -0.19 -0.14 -0.12 -0.09 0.26 -0.08 12 1 -0.35 -0.34 0.09 -0.17 -0.15 -0.12 0.04 0.07 -0.27 13 1 -0.07 0.33 -0.37 -0.29 0.02 0.05 -0.02 0.16 -0.19 14 6 0.00 0.01 -0.02 -0.12 0.07 0.10 0.03 -0.12 0.12 15 1 -0.03 0.16 -0.18 -0.29 0.00 0.06 0.05 -0.16 0.18 16 1 -0.11 0.04 0.16 -0.12 0.15 0.17 -0.07 -0.25 0.11 17 1 0.13 -0.15 -0.05 -0.11 0.16 0.17 0.14 -0.08 0.23 7 8 9 A A A Frequencies -- 268.7988 269.3383 269.6963 Red. masses -- 2.4717 2.4726 2.4738 Frc consts -- 0.1052 0.1057 0.1060 IR Inten -- 1.7657 1.7658 1.7697 Atom AN X Y Z X Y Z X Y Z 1 15 0.08 -0.08 -0.06 0.07 0.00 0.11 0.07 0.10 -0.05 2 6 -0.06 0.14 0.00 -0.13 -0.05 -0.06 0.05 0.02 -0.14 3 1 -0.20 0.12 0.17 -0.29 -0.18 0.02 0.03 -0.02 -0.16 4 1 0.00 0.34 -0.15 -0.23 -0.10 -0.09 -0.01 -0.07 -0.09 5 1 -0.14 0.19 0.07 -0.09 0.06 -0.30 0.09 0.04 -0.23 6 6 0.01 0.00 0.15 0.07 -0.13 -0.01 -0.13 -0.07 0.01 7 1 0.13 -0.09 0.33 -0.05 -0.09 -0.13 -0.19 -0.15 0.05 8 1 -0.11 0.12 0.15 0.07 -0.18 -0.05 -0.35 -0.01 -0.08 9 1 -0.07 0.08 0.18 0.16 -0.25 0.01 -0.06 -0.26 0.15 10 6 0.03 -0.08 -0.11 -0.12 0.05 -0.07 -0.08 -0.11 0.06 11 1 0.00 -0.07 -0.13 -0.23 0.10 -0.10 -0.02 -0.36 -0.07 12 1 0.04 -0.13 -0.17 -0.08 -0.10 -0.29 -0.17 -0.14 0.15 13 1 -0.03 -0.04 -0.09 -0.27 0.18 -0.02 -0.22 -0.07 0.23 14 6 -0.12 0.08 0.05 0.06 0.13 -0.04 0.06 0.00 0.14 15 1 -0.37 -0.03 -0.02 0.06 0.18 -0.09 0.01 -0.07 0.18 16 1 -0.08 0.24 0.17 0.17 0.26 -0.03 -0.05 -0.13 0.15 17 1 -0.13 0.19 0.13 -0.06 0.07 -0.16 0.19 0.08 0.28 10 11 12 A A A Frequencies -- 614.4589 754.5118 755.1499 Red. masses -- 3.9112 3.5789 3.5791 Frc consts -- 0.8700 1.2004 1.2025 IR Inten -- 0.0000 4.1949 4.2058 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.13 -0.12 0.03 0.03 0.07 0.16 2 6 0.12 0.13 -0.18 0.06 -0.01 -0.03 0.08 0.10 -0.06 3 1 0.11 0.13 -0.18 -0.15 -0.08 0.17 0.00 -0.02 -0.10 4 1 0.12 0.12 -0.18 0.06 0.17 -0.20 -0.06 -0.06 -0.01 5 1 0.12 0.13 -0.17 -0.02 0.11 -0.07 0.17 0.16 -0.31 6 6 0.17 -0.14 0.13 -0.20 0.16 -0.17 -0.08 0.09 -0.02 7 1 0.17 -0.14 0.12 -0.14 0.12 -0.08 -0.26 0.18 -0.23 8 1 0.16 -0.14 0.13 -0.25 0.22 -0.16 -0.02 -0.04 -0.08 9 1 0.17 -0.13 0.12 -0.25 0.21 -0.15 0.06 -0.07 -0.03 10 6 -0.11 0.16 0.16 -0.07 0.12 0.16 0.13 -0.16 -0.13 11 1 -0.11 0.15 0.16 -0.19 0.22 0.16 0.04 -0.12 -0.17 12 1 -0.11 0.16 0.15 -0.02 0.01 -0.04 0.16 -0.27 -0.29 13 1 -0.11 0.16 0.16 -0.17 0.24 0.16 0.02 -0.05 -0.10 14 6 -0.18 -0.15 -0.11 0.00 -0.07 -0.01 -0.17 -0.14 -0.06 15 1 -0.17 -0.15 -0.10 -0.22 -0.10 -0.13 -0.04 -0.03 -0.08 16 1 -0.17 -0.14 -0.10 0.11 0.17 0.09 -0.10 -0.12 -0.14 17 1 -0.17 -0.15 -0.10 -0.13 0.00 -0.05 -0.27 -0.26 -0.21 13 14 15 A A A Frequencies -- 755.2967 820.9898 821.8437 Red. masses -- 3.5835 1.1709 1.1709 Frc consts -- 1.2045 0.4650 0.4660 IR Inten -- 4.2267 0.0003 0.0001 Atom AN X Y Z X Y Z X Y Z 1 15 0.12 0.11 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.14 0.23 0.03 -0.03 0.00 0.05 -0.04 0.00 3 1 -0.19 -0.21 0.24 -0.13 -0.06 0.17 -0.22 -0.11 0.27 4 1 -0.19 -0.19 0.23 0.03 0.14 -0.16 0.04 0.21 -0.24 5 1 -0.10 -0.10 0.11 -0.06 0.07 -0.01 -0.09 0.13 -0.03 6 6 0.05 0.02 0.00 -0.02 0.04 0.06 -0.05 -0.04 0.02 7 1 -0.01 -0.10 0.06 -0.28 0.20 -0.31 0.10 0.12 -0.05 8 1 -0.21 0.09 -0.11 0.15 -0.22 -0.02 0.30 -0.12 0.18 9 1 0.11 -0.17 0.16 0.22 -0.18 -0.02 -0.14 0.24 -0.22 10 6 0.01 0.07 0.01 -0.04 0.02 -0.05 0.04 0.04 -0.01 11 1 0.05 -0.18 -0.13 0.21 -0.15 -0.01 0.07 -0.24 -0.19 12 1 -0.10 -0.01 0.08 -0.14 0.26 0.36 -0.10 -0.08 0.04 13 1 -0.15 0.12 0.20 0.18 -0.23 -0.04 -0.17 0.11 0.22 14 6 -0.14 -0.12 -0.13 0.03 -0.03 -0.01 -0.04 0.05 0.00 15 1 -0.25 -0.23 -0.09 -0.22 -0.09 -0.12 0.24 0.08 0.15 16 1 -0.25 -0.20 -0.08 0.10 0.19 0.13 -0.17 -0.26 -0.15 17 1 -0.03 -0.02 0.03 -0.06 0.09 0.02 0.13 -0.08 0.02 16 17 18 A A A Frequencies -- 822.6309 971.9084 971.9477 Red. masses -- 1.1710 1.3001 1.3001 Frc consts -- 0.4669 0.7236 0.7236 IR Inten -- 0.0001 0.0014 0.0018 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.05 -0.07 0.02 -0.03 0.00 -0.07 -0.05 3 1 -0.14 -0.20 0.01 0.22 0.18 -0.24 -0.02 0.08 0.13 4 1 -0.23 -0.19 0.09 0.05 -0.08 0.16 0.19 0.23 -0.20 5 1 0.17 0.17 -0.39 -0.01 -0.18 0.19 -0.17 -0.06 0.25 6 6 -0.02 -0.03 0.00 -0.06 -0.02 0.06 0.02 0.07 0.04 7 1 0.07 0.05 0.00 -0.07 0.19 -0.17 -0.25 0.08 -0.17 8 1 0.15 -0.04 0.10 0.29 -0.20 0.14 -0.07 -0.07 -0.11 9 1 -0.09 0.14 -0.12 0.00 0.08 -0.17 0.23 -0.24 0.12 10 6 -0.03 -0.04 0.01 0.07 0.02 0.03 0.00 -0.06 0.06 11 1 -0.05 0.22 0.17 -0.06 -0.10 -0.14 -0.18 0.26 0.16 12 1 0.09 0.07 -0.04 0.01 -0.21 -0.16 0.17 -0.11 -0.23 13 1 0.15 -0.09 -0.20 -0.22 0.22 0.20 0.02 0.06 -0.14 14 6 0.02 0.02 -0.07 0.06 -0.03 -0.05 -0.02 0.06 -0.05 15 1 -0.19 -0.22 0.04 -0.29 -0.21 -0.10 0.07 -0.06 0.12 16 1 -0.20 -0.14 0.07 0.01 0.11 0.15 -0.24 -0.25 -0.08 17 1 0.28 0.25 0.27 0.08 0.21 0.14 0.25 0.09 0.15 19 20 21 A A A Frequencies -- 1012.8790 1012.8942 1013.0141 Red. masses -- 1.5953 1.5957 1.5945 Frc consts -- 0.9643 0.9645 0.9641 IR Inten -- 77.6941 77.7311 77.7064 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.04 -0.05 -0.04 0.04 0.08 0.06 0.08 -0.01 2 6 0.08 -0.03 0.04 0.02 -0.06 -0.06 -0.04 -0.05 -0.03 3 1 -0.26 -0.21 0.28 -0.03 0.07 0.16 0.04 0.11 0.06 4 1 -0.08 0.09 -0.19 0.19 0.25 -0.24 0.14 0.11 -0.05 5 1 -0.01 0.22 -0.18 -0.16 0.00 0.18 -0.14 -0.12 0.26 6 6 0.03 -0.01 0.02 0.04 -0.04 -0.09 -0.06 -0.08 0.01 7 1 0.00 -0.02 0.01 0.25 -0.23 0.28 0.18 0.10 0.01 8 1 0.03 -0.04 0.00 -0.19 0.25 -0.01 0.29 -0.08 0.22 9 1 0.07 -0.07 0.04 -0.19 0.11 0.09 -0.20 0.27 -0.24 10 6 0.06 -0.04 0.07 0.01 0.00 -0.04 -0.07 -0.07 0.02 11 1 -0.21 0.12 0.00 0.09 -0.13 -0.08 -0.07 0.28 0.26 12 1 0.15 -0.26 -0.32 -0.04 0.01 0.05 0.15 0.12 -0.06 13 1 -0.15 0.23 0.02 0.03 -0.07 0.02 0.21 -0.15 -0.30 14 6 0.05 -0.06 0.04 0.05 -0.03 -0.08 -0.02 -0.05 0.03 15 1 -0.15 0.02 -0.17 -0.32 -0.26 -0.09 -0.01 0.07 -0.08 16 1 0.26 0.30 0.14 -0.06 0.06 0.18 0.12 0.09 -0.01 17 1 -0.23 0.01 -0.09 0.11 0.26 0.18 -0.20 -0.12 -0.14 22 23 24 A A A Frequencies -- 1360.1046 1360.6801 1360.8636 Red. masses -- 1.2066 1.2062 1.2061 Frc consts -- 1.3151 1.3158 1.3160 IR Inten -- 21.1286 20.9957 21.0322 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 -0.02 -0.02 0.04 0.05 0.05 -0.07 3 1 -0.05 -0.02 0.03 0.16 0.05 -0.13 -0.34 -0.15 0.24 4 1 0.00 -0.04 0.04 0.05 0.18 -0.11 -0.14 -0.36 0.22 5 1 0.00 -0.03 0.05 0.05 0.06 -0.20 -0.09 -0.13 0.41 6 6 -0.07 0.06 -0.05 0.03 -0.02 0.02 0.00 0.01 -0.01 7 1 0.24 -0.15 0.37 -0.09 0.06 -0.13 0.00 -0.03 0.04 8 1 0.42 -0.18 0.10 -0.16 0.05 -0.05 0.04 -0.02 0.00 9 1 0.20 -0.39 0.16 -0.06 0.15 -0.08 0.01 -0.03 0.03 10 6 -0.04 0.05 0.04 -0.04 0.06 0.06 0.01 0.00 -0.01 11 1 0.10 -0.28 -0.11 0.09 -0.33 -0.14 -0.02 0.04 0.01 12 1 0.06 -0.14 -0.28 0.07 -0.17 -0.33 -0.03 0.00 0.04 13 1 0.24 -0.15 -0.15 0.29 -0.15 -0.19 -0.03 0.01 0.03 14 6 -0.02 -0.01 -0.01 0.05 0.05 0.04 0.06 0.05 0.03 15 1 0.07 0.02 0.03 -0.31 -0.11 -0.06 -0.32 -0.14 -0.05 16 1 0.04 0.07 0.01 -0.14 -0.29 -0.09 -0.17 -0.31 -0.07 17 1 0.06 0.02 0.06 -0.17 -0.14 -0.24 -0.19 -0.15 -0.27 25 26 27 A A A Frequencies -- 1388.1158 1453.5604 1453.7170 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3446 1.3060 1.3062 IR Inten -- 0.0018 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.05 -0.03 0.01 -0.01 -0.02 0.02 0.01 3 1 0.22 0.09 -0.16 -0.13 0.00 0.13 -0.14 -0.23 -0.10 4 1 0.09 0.23 -0.14 0.28 0.06 0.15 0.12 0.15 -0.03 5 1 0.06 0.09 -0.27 0.19 -0.16 -0.13 0.23 -0.26 0.02 6 6 -0.04 0.03 -0.03 0.02 0.03 0.00 0.01 -0.01 -0.03 7 1 0.15 -0.09 0.22 -0.29 -0.31 0.12 -0.15 0.02 -0.16 8 1 0.26 -0.10 0.06 0.12 -0.28 -0.15 0.17 0.20 0.24 9 1 0.12 -0.24 0.10 -0.17 0.20 0.06 -0.19 -0.04 0.35 10 6 0.03 -0.04 -0.04 -0.01 -0.01 0.00 0.01 -0.02 0.03 11 1 -0.08 0.25 0.10 0.15 -0.06 0.07 -0.18 -0.17 -0.21 12 1 -0.06 0.13 0.25 0.14 0.11 -0.07 0.09 0.20 0.15 13 1 -0.22 0.12 0.14 -0.09 0.06 0.02 -0.03 0.28 -0.34 14 6 0.04 0.04 0.03 0.02 -0.03 0.01 -0.01 0.01 -0.01 15 1 -0.26 -0.11 -0.05 0.05 0.27 -0.26 -0.01 -0.11 0.10 16 1 -0.13 -0.25 -0.07 -0.08 -0.19 -0.05 0.02 0.07 0.03 17 1 -0.15 -0.12 -0.21 -0.18 0.29 0.11 0.07 -0.11 -0.05 28 29 30 A A A Frequencies -- 1453.8015 1461.1249 1461.2272 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3123 1.3125 IR Inten -- 0.0003 0.0008 0.0009 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.02 0.02 -0.02 0.00 0.02 0.01 0.02 3 1 0.00 0.25 0.26 0.16 0.20 0.04 0.04 -0.19 -0.25 4 1 0.21 -0.10 0.22 -0.19 -0.15 -0.01 -0.25 0.06 -0.22 5 1 -0.01 0.10 -0.18 -0.25 0.27 0.02 -0.05 -0.03 0.18 6 6 0.01 0.00 -0.01 0.02 0.02 0.00 0.01 -0.01 -0.02 7 1 -0.08 -0.02 -0.05 -0.24 -0.25 0.08 -0.11 0.04 -0.15 8 1 0.08 0.05 0.08 0.11 -0.20 -0.10 0.14 0.19 0.21 9 1 -0.09 0.00 0.14 -0.15 0.15 0.07 -0.15 -0.05 0.29 10 6 0.03 0.02 0.00 -0.02 -0.02 0.01 -0.02 0.01 -0.02 11 1 -0.29 0.11 -0.13 0.17 -0.15 0.03 0.25 0.09 0.21 12 1 -0.27 -0.22 0.14 0.25 0.24 -0.06 0.05 -0.06 -0.17 13 1 0.17 -0.12 -0.05 -0.14 0.19 -0.07 -0.05 -0.16 0.28 14 6 -0.02 0.00 0.03 -0.02 0.02 0.00 -0.01 -0.01 0.03 15 1 -0.21 0.07 -0.18 -0.12 -0.19 0.13 -0.13 0.16 -0.24 16 1 0.25 -0.02 -0.37 0.16 0.14 -0.10 0.14 -0.10 -0.28 17 1 0.26 -0.10 0.13 0.24 -0.27 -0.04 0.11 0.06 0.14 31 32 33 A A A Frequencies -- 1480.7589 1480.7739 1480.8220 Red. masses -- 1.0410 1.0411 1.0411 Frc consts -- 1.3449 1.3449 1.3450 IR Inten -- 25.6101 25.6218 25.5970 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.01 -0.01 3 1 0.05 0.04 -0.01 0.08 0.33 0.27 -0.18 -0.04 0.15 4 1 -0.11 -0.06 -0.02 0.10 -0.17 0.21 0.34 0.09 0.17 5 1 -0.10 0.09 0.05 -0.13 0.23 -0.17 0.25 -0.21 -0.15 6 6 -0.02 -0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.01 7 1 0.27 0.18 0.02 0.01 0.18 -0.21 0.19 0.16 -0.02 8 1 -0.16 0.09 -0.02 0.09 0.32 0.28 -0.14 0.09 -0.01 9 1 0.20 -0.12 -0.19 -0.06 -0.15 0.28 0.15 -0.08 -0.15 10 6 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.02 -0.01 -0.01 11 1 -0.03 -0.21 -0.14 0.18 -0.06 0.08 0.32 -0.02 0.20 12 1 0.19 0.29 0.09 0.14 0.08 -0.11 0.20 0.11 -0.18 13 1 -0.10 0.30 -0.28 -0.08 0.03 0.06 -0.15 0.00 0.20 14 6 0.00 -0.02 0.03 0.02 -0.01 -0.01 -0.02 0.02 0.01 15 1 -0.10 0.25 -0.32 0.14 0.04 0.04 -0.16 -0.15 0.07 16 1 0.08 -0.18 -0.27 -0.18 -0.06 0.20 0.18 0.11 -0.15 17 1 0.02 0.19 0.18 -0.22 0.13 -0.06 0.24 -0.24 -0.02 34 35 36 A A A Frequencies -- 3063.5999 3063.6491 3063.7413 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7127 5.7129 5.7132 IR Inten -- 4.8752 4.8787 4.8749 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.01 -0.01 0.02 3 1 -0.10 0.08 -0.07 -0.26 0.21 -0.19 -0.18 0.15 -0.13 4 1 0.07 -0.10 -0.09 0.17 -0.25 -0.25 0.12 -0.17 -0.17 5 1 0.10 0.08 0.06 0.27 0.23 0.16 0.19 0.16 0.11 6 6 -0.02 0.01 -0.01 0.02 -0.02 0.02 -0.01 0.00 -0.01 7 1 0.13 -0.18 -0.18 -0.17 0.25 0.25 0.05 -0.07 -0.07 8 1 -0.14 -0.15 0.21 0.19 0.20 -0.28 -0.06 -0.06 0.08 9 1 0.19 0.17 0.11 -0.27 -0.24 -0.16 0.08 0.07 0.05 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 0.03 11 1 -0.02 -0.02 0.02 -0.05 -0.05 0.07 0.22 0.25 -0.34 12 1 -0.02 0.02 -0.02 -0.06 0.05 -0.05 0.32 -0.26 0.24 13 1 0.02 0.01 0.01 0.07 0.06 0.04 -0.34 -0.29 -0.20 14 6 -0.03 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.01 0.00 15 1 -0.22 0.30 0.30 -0.05 0.07 0.07 0.05 -0.07 -0.07 16 1 0.32 -0.27 0.24 0.08 -0.07 0.06 -0.08 0.07 -0.06 17 1 0.22 0.24 -0.35 0.05 0.05 -0.08 -0.06 -0.06 0.09 37 38 39 A A A Frequencies -- 3065.7559 3156.9778 3157.0325 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7219 6.4932 6.4934 IR Inten -- 0.0037 0.0002 0.0009 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.02 -0.04 0.03 -0.01 0.00 -0.03 -0.03 3 1 0.20 -0.16 0.14 0.28 -0.23 0.21 -0.02 0.01 -0.02 4 1 -0.13 0.19 0.18 0.12 -0.18 -0.18 -0.16 0.22 0.22 5 1 -0.20 -0.17 -0.12 0.09 0.09 0.06 0.22 0.18 0.13 6 6 0.02 -0.01 0.01 -0.03 -0.02 0.03 0.00 0.03 0.04 7 1 -0.12 0.18 0.18 0.08 -0.13 -0.12 0.18 -0.26 -0.25 8 1 0.13 0.14 -0.20 0.18 0.20 -0.28 0.05 0.06 -0.06 9 1 -0.19 -0.17 -0.11 0.13 0.12 0.09 -0.21 -0.18 -0.12 10 6 -0.01 0.02 0.02 0.03 0.02 0.01 0.01 -0.03 0.03 11 1 0.14 0.16 -0.21 -0.08 -0.09 0.14 0.15 0.15 -0.22 12 1 0.20 -0.16 0.15 -0.10 0.09 -0.07 -0.22 0.18 -0.16 13 1 -0.21 -0.18 -0.12 -0.23 -0.20 -0.14 -0.01 -0.02 0.00 14 6 -0.02 -0.01 -0.01 0.04 -0.03 -0.03 0.00 0.03 -0.04 15 1 -0.13 0.18 0.18 -0.20 0.30 0.29 -0.02 0.04 0.03 16 1 0.19 -0.16 0.14 -0.17 0.14 -0.14 0.25 -0.20 0.18 17 1 0.13 0.14 -0.20 -0.09 -0.11 0.15 -0.20 -0.22 0.30 40 41 42 A A A Frequencies -- 3157.4725 3157.5210 3157.5395 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4837 6.4839 6.4839 IR Inten -- 0.0004 0.0026 0.0033 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.01 -0.03 0.01 0.03 0.03 -0.02 0.03 0.01 3 1 0.30 -0.25 0.23 -0.01 0.02 -0.01 0.13 -0.10 0.10 4 1 0.03 -0.05 -0.05 0.16 -0.21 -0.21 0.13 -0.19 -0.19 5 1 0.26 0.23 0.15 -0.25 -0.22 -0.15 -0.08 -0.06 -0.04 6 6 0.04 0.04 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.04 7 1 -0.01 0.03 0.02 0.02 -0.03 -0.03 -0.21 0.30 0.29 8 1 -0.21 -0.24 0.34 -0.04 -0.05 0.07 -0.08 -0.10 0.12 9 1 -0.29 -0.25 -0.18 -0.10 -0.09 -0.06 0.21 0.17 0.11 10 6 0.00 -0.01 0.01 -0.05 -0.03 0.00 0.02 -0.03 0.04 11 1 0.08 0.09 -0.12 0.17 0.19 -0.28 0.15 0.16 -0.22 12 1 -0.09 0.07 -0.06 0.09 -0.08 0.07 -0.33 0.27 -0.24 13 1 0.02 0.02 0.02 0.35 0.31 0.22 -0.12 -0.11 -0.06 14 6 0.01 -0.03 0.03 0.03 -0.01 -0.04 -0.02 0.03 -0.02 15 1 -0.01 0.01 0.02 -0.18 0.27 0.26 0.07 -0.10 -0.10 16 1 -0.22 0.17 -0.16 -0.07 0.06 -0.06 0.22 -0.18 0.16 17 1 0.14 0.15 -0.21 -0.14 -0.17 0.22 -0.08 -0.08 0.12 43 44 45 A A A Frequencies -- 3159.3741 3159.4282 3159.4851 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4960 6.4963 6.4965 IR Inten -- 3.7169 3.7124 3.7210 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 -0.01 -0.03 0.01 -0.01 -0.03 -0.03 -0.04 3 1 -0.23 0.19 -0.18 0.19 -0.16 0.14 0.13 -0.12 0.10 4 1 -0.18 0.26 0.27 0.04 -0.06 -0.07 -0.13 0.17 0.17 5 1 0.05 0.03 0.02 0.11 0.10 0.07 0.33 0.29 0.19 6 6 0.02 -0.01 -0.04 0.02 0.01 -0.02 -0.03 -0.05 -0.01 7 1 -0.18 0.26 0.25 -0.07 0.10 0.10 -0.11 0.15 0.15 8 1 -0.15 -0.17 0.23 -0.13 -0.15 0.21 0.10 0.11 -0.17 9 1 0.05 0.03 0.02 -0.08 -0.07 -0.05 0.33 0.28 0.20 10 6 0.02 0.01 0.01 -0.01 0.04 -0.04 -0.05 -0.02 -0.01 11 1 -0.04 -0.05 0.07 -0.21 -0.22 0.32 0.11 0.13 -0.18 12 1 -0.08 0.07 -0.06 0.31 -0.25 0.22 0.13 -0.12 0.10 13 1 -0.13 -0.12 -0.08 0.01 0.01 0.00 0.31 0.28 0.19 14 6 0.04 -0.03 -0.03 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.21 0.31 0.31 -0.01 0.01 0.00 -0.01 0.02 0.02 16 1 -0.17 0.14 -0.14 0.28 -0.22 0.20 -0.02 0.02 -0.01 17 1 -0.10 -0.13 0.16 -0.20 -0.22 0.30 0.01 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.38619 545.38961 545.40773 X 0.99969 -0.02446 -0.00560 Y 0.02444 0.99969 -0.00415 Z 0.00570 0.00401 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30911 3.30909 3.30898 Zero-point vibrational energy 400915.9 (Joules/Mol) 95.82119 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.77 275.58 276.17 277.55 318.44 (Kelvin) 318.65 386.74 387.52 388.03 884.07 1085.57 1086.49 1086.70 1181.22 1182.45 1183.58 1398.36 1398.41 1457.31 1457.33 1457.50 1956.88 1957.71 1957.98 1997.19 2091.35 2091.57 2091.69 2102.23 2102.38 2130.48 2130.50 2130.57 4407.83 4407.90 4408.03 4410.93 4542.18 4542.26 4542.89 4542.96 4542.99 4545.63 4545.71 4545.79 Zero-point correction= 0.152701 (Hartree/Particle) Thermal correction to Energy= 0.161234 Thermal correction to Enthalpy= 0.162179 Thermal correction to Gibbs Free Energy= 0.121153 Sum of electronic and zero-point Energies= -500.674311 Sum of electronic and thermal Energies= -500.665777 Sum of electronic and thermal Enthalpies= -500.664833 Sum of electronic and thermal Free Energies= -500.705858 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.176 30.305 86.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.399 24.343 20.320 Vibration 1 0.620 1.896 2.595 Vibration 2 0.634 1.852 2.213 Vibration 3 0.634 1.851 2.209 Vibration 4 0.635 1.850 2.200 Vibration 5 0.648 1.809 1.948 Vibration 6 0.648 1.808 1.947 Vibration 7 0.673 1.731 1.604 Vibration 8 0.674 1.730 1.600 Vibration 9 0.674 1.729 1.598 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.187725D-55 -55.726479 -128.314959 Total V=0 0.324236D+15 14.510861 33.412493 Vib (Bot) 0.381160D-68 -68.418893 -157.540323 Vib (Bot) 1 0.129559D+01 0.112467 0.258965 Vib (Bot) 2 0.104433D+01 0.018838 0.043376 Vib (Bot) 3 0.104192D+01 0.017835 0.041068 Vib (Bot) 4 0.103639D+01 0.015524 0.035746 Vib (Bot) 5 0.893223D+00 -0.049040 -0.112919 Vib (Bot) 6 0.892569D+00 -0.049358 -0.113651 Vib (Bot) 7 0.719421D+00 -0.143017 -0.329308 Vib (Bot) 8 0.717784D+00 -0.144006 -0.331587 Vib (Bot) 9 0.716701D+00 -0.144662 -0.333097 Vib (Bot) 10 0.239390D+00 -0.620894 -1.429662 Vib (V=0) 0.658335D+02 1.818447 4.187130 Vib (V=0) 1 0.188872D+01 0.276168 0.635901 Vib (V=0) 2 0.165785D+01 0.219546 0.505524 Vib (V=0) 3 0.165568D+01 0.218977 0.504214 Vib (V=0) 4 0.165070D+01 0.217668 0.501199 Vib (V=0) 5 0.152364D+01 0.182884 0.421105 Vib (V=0) 6 0.152307D+01 0.182721 0.420730 Vib (V=0) 7 0.137611D+01 0.138653 0.319260 Vib (V=0) 8 0.137476D+01 0.138228 0.318283 Vib (V=0) 9 0.137388D+01 0.137948 0.317636 Vib (V=0) 10 0.105435D+01 0.022986 0.052927 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144183D+06 5.158913 11.878835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000026426 -0.000013063 -0.000024176 2 6 0.000002738 -0.000001420 0.000010089 3 1 -0.000005556 -0.000004760 -0.000000099 4 1 -0.000002589 0.000002476 -0.000000494 5 1 -0.000004131 -0.000001788 -0.000003536 6 6 -0.000004145 0.000000505 0.000003655 7 1 -0.000003413 -0.000000383 0.000004249 8 1 -0.000001794 -0.000000095 -0.000002983 9 1 0.000000367 -0.000005062 -0.000003195 10 6 -0.000001613 0.000008459 0.000011572 11 1 0.000001755 0.000000773 -0.000000382 12 1 0.000003523 -0.000001836 -0.000002563 13 1 -0.000007459 0.000005425 -0.000002430 14 6 -0.000006001 0.000000362 0.000001707 15 1 -0.000002782 -0.000000360 0.000000862 16 1 0.000004177 0.000003504 0.000000704 17 1 0.000000499 0.000007263 0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026426 RMS 0.000006684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00093 0.00146 0.00147 0.00148 0.00416 Eigenvalues --- 0.00417 0.00712 0.00715 0.00717 0.03866 Eigenvalues --- 0.03870 0.03876 0.03920 0.05228 0.05232 Eigenvalues --- 0.05236 0.06185 0.06187 0.09886 0.09887 Eigenvalues --- 0.09888 0.10170 0.10172 0.10172 0.11144 Eigenvalues --- 0.11145 0.15983 0.15989 0.15991 0.20337 Eigenvalues --- 0.35735 0.35754 0.35757 0.56663 0.64957 Eigenvalues --- 0.64978 0.64984 0.72718 0.72718 0.72719 Eigenvalues --- 0.83504 0.83516 0.83517 0.86507 0.86509 Angle between quadratic step and forces= 74.66 degrees. Linear search not attempted -- first point. TrRot= 0.000072 -0.000013 -0.000005 0.000002 -0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00002 0.00003 0.00000 0.00039 0.00046 0.00048 Y1 0.00004 -0.00001 0.00000 -0.00007 -0.00008 -0.00005 Z1 0.00001 -0.00002 0.00000 -0.00005 -0.00006 -0.00004 X2 -1.60831 0.00000 0.00000 -0.00001 0.00007 -1.60824 Y2 -1.76955 0.00000 0.00000 0.00031 0.00029 -1.76926 Z2 2.46243 0.00001 0.00000 0.00005 0.00004 2.46247 X3 -0.24777 -0.00001 0.00000 -0.00059 -0.00051 -0.24828 Y3 -2.92624 0.00000 0.00000 -0.00049 -0.00050 -2.92674 Z3 3.50138 0.00000 0.00000 -0.00009 -0.00009 3.50129 X4 -2.52879 0.00000 0.00000 0.00067 0.00073 -2.52805 Y4 -0.46889 0.00000 0.00000 0.00071 0.00069 -0.46820 Z4 3.77751 0.00000 0.00000 0.00014 0.00013 3.77764 X5 -3.03825 0.00000 0.00000 -0.00071 -0.00063 -3.03888 Y5 -3.00263 0.00000 0.00000 0.00110 0.00108 -3.00155 Z5 1.62390 0.00000 0.00000 0.00003 0.00002 1.62392 X6 -2.28054 0.00000 0.00000 0.00005 0.00012 -2.28043 Y6 1.91215 0.00000 0.00000 -0.00040 -0.00042 1.91173 Z6 -1.71015 0.00000 0.00000 -0.00003 -0.00003 -1.71019 X7 -3.20454 0.00000 0.00000 -0.00034 -0.00028 -3.20482 Y7 3.23135 0.00000 0.00000 -0.00074 -0.00076 3.23059 Z7 -0.41619 0.00000 0.00000 0.00006 0.00005 -0.41614 X8 -1.32693 0.00000 0.00000 -0.00027 -0.00021 -1.32714 Y8 2.98416 0.00000 0.00000 -0.00009 -0.00011 2.98405 Z8 -3.19670 0.00000 0.00000 -0.00002 -0.00002 -3.19672 X9 -3.71379 0.00000 0.00000 0.00041 0.00048 -3.71331 Y9 0.69771 -0.00001 0.00000 -0.00079 -0.00082 0.69690 Z9 -2.57002 0.00000 0.00000 -0.00010 -0.00011 -2.57013 X10 1.51992 0.00000 0.00000 0.00000 0.00008 1.51999 Y10 -2.18217 0.00001 0.00000 -0.00018 -0.00019 -2.18236 Z10 -2.17017 0.00001 0.00000 -0.00008 -0.00009 -2.17026 X11 2.49290 0.00000 0.00000 0.00108 0.00116 2.49407 Y11 -1.13130 0.00000 0.00000 -0.00029 -0.00030 -1.13159 Z11 -3.65925 0.00000 0.00000 0.00054 0.00054 -3.65871 X12 2.89638 0.00000 0.00000 -0.00104 -0.00095 2.89543 Y12 -3.34081 0.00000 0.00000 -0.00145 -0.00146 -3.34227 Z12 -1.15463 0.00000 0.00000 -0.00013 -0.00013 -1.15476 X13 0.10595 -0.00001 0.00000 -0.00063 -0.00054 0.10541 Y13 -3.41752 0.00001 0.00000 0.00111 0.00110 -3.41642 Z13 -3.03216 0.00000 0.00000 -0.00096 -0.00096 -3.03312 X14 2.36891 -0.00001 0.00000 0.00004 0.00010 2.36901 Y14 2.03954 0.00000 0.00000 0.00026 0.00025 2.03979 Z14 1.41786 0.00000 0.00000 0.00010 0.00010 1.41795 X15 1.46867 0.00000 0.00000 -0.00026 -0.00020 1.46847 Y15 3.35989 0.00000 0.00000 -0.00103 -0.00103 3.35886 Z15 2.72732 0.00000 0.00000 0.00120 0.00120 2.72851 X16 3.74948 0.00000 0.00000 0.00108 0.00114 3.75062 Y16 0.90227 0.00000 0.00000 0.00047 0.00047 0.90274 Z16 2.45181 0.00000 0.00000 -0.00105 -0.00105 2.45076 X17 3.34652 0.00000 0.00000 -0.00108 -0.00102 3.34550 Y17 3.11168 0.00001 0.00000 0.00177 0.00177 3.11345 Z17 -0.05294 0.00001 0.00000 0.00047 0.00046 -0.05248 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-3.008780D-08 Optimization completed. -- Stationary point found. 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COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 12 minutes 11.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:59:29 2013.