Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3720. 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 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\PMe4plus\Normal_TryAgain\JakeHoot on_PMe4_freq_631Gdp_ultrafine_scfconver9.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; ------------------------------------------------ JakeHooton_PMe4_freq_631Gdp_ultrafine_scfconver9 ------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.30961 1.09365 -0.62273 H -1.90898 1.46925 0.21089 H -0.86656 1.94079 -1.15307 H -1.95905 0.54385 -1.30914 C -0.74905 -1.40157 0.87943 H -1.39581 -1.96428 0.20099 H 0.03326 -2.06488 1.2579 H -1.34544 -1.03791 1.72044 C 0.9869 -0.6176 -1.39406 H 1.44136 0.22059 -1.92895 H 1.77796 -1.27705 -1.02722 H 0.34865 -1.17632 -2.08376 C 1.07177 0.92551 1.13737 H 0.4849 1.30105 1.97985 H 1.8631 0.27362 1.5169 H 1.52685 1.7713 0.61509 P -0.00002 0.00001 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309611 1.093651 -0.622725 2 1 0 -1.908982 1.469250 0.210885 3 1 0 -0.866557 1.940793 -1.153067 4 1 0 -1.959052 0.543846 -1.309141 5 6 0 -0.749047 -1.401569 0.879427 6 1 0 -1.395811 -1.964281 0.200992 7 1 0 0.033259 -2.064884 1.257902 8 1 0 -1.345435 -1.037913 1.720435 9 6 0 0.986897 -0.617604 -1.394055 10 1 0 1.441359 0.220591 -1.928953 11 1 0 1.777959 -1.277054 -1.027217 12 1 0 0.348646 -1.176323 -2.083757 13 6 0 1.071768 0.925509 1.137367 14 1 0 0.484897 1.301046 1.979845 15 1 0 1.863101 0.273619 1.516902 16 1 0 1.526850 1.771299 0.615086 17 15 0 -0.000018 0.000006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093264 0.000000 3 H 1.093256 1.780272 0.000000 4 H 1.093264 1.780269 1.780271 0.000000 5 C 2.965943 3.167649 3.913595 3.168372 0.000000 6 H 3.168105 3.471682 4.166916 2.981349 1.093262 7 H 3.913617 4.166371 4.761081 4.167072 1.093267 8 H 3.167846 2.980301 4.166417 3.472293 1.093261 9 C 2.966023 3.913682 3.168401 3.167774 2.965944 10 H 3.168012 4.166874 2.981203 3.471521 3.913602 11 H 3.913687 4.761157 4.166994 4.166582 3.168052 12 H 3.168156 4.166692 3.472652 2.980685 3.167984 13 C 2.966001 3.168421 3.167648 3.913686 2.966006 14 H 3.168066 2.981303 3.471432 4.166973 3.168227 15 H 3.913637 4.166992 4.166442 4.761134 3.167956 16 H 3.168106 3.472687 2.980518 4.166630 3.913652 17 P 1.816282 2.418118 2.418079 2.418145 1.816273 6 7 8 9 10 6 H 0.000000 7 H 1.780287 0.000000 8 H 1.780282 1.780282 0.000000 9 C 3.167809 3.168110 3.913627 0.000000 10 H 4.166517 4.166796 4.761101 1.093262 0.000000 11 H 3.471829 2.981010 4.166818 1.093263 1.780272 12 H 2.980618 3.472131 4.166647 1.093261 1.780268 13 C 3.913647 3.167883 3.168259 2.965889 3.167937 14 H 4.166982 3.471983 2.981298 3.913620 4.166642 15 H 4.166572 2.980604 3.472210 3.167915 3.471973 16 H 4.761090 4.166573 4.166952 3.167815 2.980627 17 P 2.418069 2.418097 2.418123 1.816269 2.418075 11 12 13 14 15 11 H 0.000000 12 H 1.780269 0.000000 13 C 3.167872 3.913597 0.000000 14 H 4.166657 4.761175 1.093259 0.000000 15 H 2.980667 4.166611 1.093259 1.780272 0.000000 16 H 3.471696 4.166581 1.093269 1.780273 1.780276 17 P 2.418111 2.418131 1.816283 2.418188 2.418071 16 17 16 H 0.000000 17 P 2.418085 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 1.312723 1.092259 0.618601 2 1 0 1.912350 1.464039 -0.216536 3 1 0 0.872122 1.941973 1.146869 4 1 0 1.961371 0.542846 1.306080 5 6 0 0.744988 -1.405867 -0.876008 6 1 0 1.390921 -1.968203 -0.196471 7 1 0 -0.039207 -2.068369 -1.251991 8 1 0 1.341597 -1.046045 -1.718506 9 6 0 -0.987299 -0.611254 1.396566 10 1 0 -1.439327 0.229553 1.929425 11 1 0 -1.780231 -1.269837 1.032216 12 1 0 -0.349861 -1.169544 2.087366 13 6 0 -1.070418 0.924849 -1.139174 14 1 0 -0.483298 1.296571 -1.983169 15 1 0 -1.863613 0.273790 -1.516242 16 1 0 -1.523057 1.773216 -0.618954 17 15 0 0.000018 0.000006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095702 3.3094513 3.3093471 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 262.6963922141 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= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=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) = -500.827016270 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.10549582D+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 1.91D+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 1.74D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.76D-06 5.02D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.26D-09 1.16D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.94D-12 3.88D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.47D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.04D-14 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.51 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 -- -77.34282 -10.37611 -10.37611 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80824 -4.96979 -4.96979 -4.96979 -0.99280 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73299 -0.63379 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60230 -0.60229 -0.57879 Alpha occ. eigenvalues -- -0.57879 -0.57879 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11001 -0.11001 -0.11000 -0.10156 -0.05091 Alpha virt. eigenvalues -- -0.04127 -0.04126 -0.03826 -0.03826 -0.03825 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19724 0.19725 0.19726 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29676 0.43576 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46731 0.46733 0.46735 0.47403 0.56963 Alpha virt. eigenvalues -- 0.56963 0.57690 0.57691 0.57693 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71625 0.71626 0.71627 0.74113 Alpha virt. eigenvalues -- 0.74113 0.81623 0.81623 0.81624 1.09574 Alpha virt. eigenvalues -- 1.09576 1.09579 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23835 1.30730 1.30730 1.50583 1.50585 Alpha virt. eigenvalues -- 1.50588 1.75121 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87429 1.87430 1.88002 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93272 1.93272 1.93272 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96552 2.14690 2.14691 2.14691 Alpha virt. eigenvalues -- 2.19124 2.19125 2.19125 2.19425 2.19426 Alpha virt. eigenvalues -- 2.41956 2.47498 2.47499 2.47500 2.61143 Alpha virt. eigenvalues -- 2.61143 2.65373 2.65373 2.65374 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67395 2.95841 3.00667 3.00668 Alpha virt. eigenvalues -- 3.00668 3.22462 3.22462 3.22463 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25158 3.25158 3.25158 3.34976 Alpha virt. eigenvalues -- 4.26252 4.27347 4.27348 4.27349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135681 0.377523 0.377522 0.377523 -0.032281 -0.001795 2 H 0.377523 0.484044 -0.016354 -0.016355 -0.001799 -0.000138 3 H 0.377522 -0.016354 0.484052 -0.016354 0.001670 0.000006 4 H 0.377523 -0.016355 -0.016354 0.484047 -0.001794 0.000784 5 C -0.032281 -0.001799 0.001670 -0.001794 5.135684 0.377523 6 H -0.001795 -0.000138 0.000006 0.000784 0.377523 0.484052 7 H 0.001670 0.000006 -0.000029 0.000006 0.377521 -0.016354 8 H -0.001798 0.000787 0.000006 -0.000137 0.377524 -0.016354 9 C -0.032274 0.001669 -0.001794 -0.001798 -0.032280 -0.001798 10 H -0.001796 0.000006 0.000785 -0.000138 0.001670 0.000006 11 H 0.001669 -0.000029 0.000006 0.000006 -0.001796 -0.000137 12 H -0.001797 0.000006 -0.000137 0.000786 -0.001797 0.000786 13 C -0.032278 -0.001794 -0.001799 0.001669 -0.032278 0.001669 14 H -0.001795 0.000785 -0.000138 0.000006 -0.001795 0.000006 15 H 0.001669 0.000006 0.000006 -0.000029 -0.001797 0.000006 16 H -0.001797 -0.000137 0.000786 0.000006 0.001669 -0.000029 17 P 0.345293 -0.021442 -0.021446 -0.021445 0.345298 -0.021448 7 8 9 10 11 12 1 C 0.001670 -0.001798 -0.032274 -0.001796 0.001669 -0.001797 2 H 0.000006 0.000787 0.001669 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001794 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001798 -0.000138 0.000006 0.000786 5 C 0.377521 0.377524 -0.032280 0.001670 -0.001796 -0.001797 6 H -0.016354 -0.016354 -0.001798 0.000006 -0.000137 0.000786 7 H 0.484050 -0.016353 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016353 0.484042 0.001669 -0.000029 0.000006 0.000006 9 C -0.001796 0.001669 5.135698 0.377521 0.377523 0.377524 10 H 0.000006 -0.000029 0.377521 0.484050 -0.016354 -0.016353 11 H 0.000785 0.000006 0.377523 -0.016354 0.484042 -0.016354 12 H -0.000137 0.000006 0.377524 -0.016353 -0.016354 0.484043 13 C -0.001798 -0.001795 -0.032284 -0.001797 -0.001797 0.001669 14 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000137 -0.001797 -0.000137 0.000786 0.000006 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 17 P -0.021444 -0.021444 0.345299 -0.021446 -0.021443 -0.021445 13 14 15 16 17 1 C -0.032278 -0.001795 0.001669 -0.001797 0.345293 2 H -0.001794 0.000785 0.000006 -0.000137 -0.021442 3 H -0.001799 -0.000138 0.000006 0.000786 -0.021446 4 H 0.001669 0.000006 -0.000029 0.000006 -0.021445 5 C -0.032278 -0.001795 -0.001797 0.001669 0.345298 6 H 0.001669 0.000006 0.000006 -0.000029 -0.021448 7 H -0.001798 -0.000137 0.000786 0.000006 -0.021444 8 H -0.001795 0.000785 -0.000137 0.000006 -0.021444 9 C -0.032284 0.001669 -0.001797 -0.001797 0.345299 10 H -0.001797 0.000006 -0.000137 0.000786 -0.021446 11 H -0.001797 0.000006 0.000786 -0.000138 -0.021443 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021445 13 C 5.135704 0.377526 0.377522 0.377519 0.345293 14 H 0.377526 0.484035 -0.016353 -0.016354 -0.021444 15 H 0.377522 -0.016353 0.484048 -0.016354 -0.021444 16 H 0.377519 -0.016354 -0.016354 0.484053 -0.021444 17 P 0.345293 -0.021444 -0.021444 -0.021444 13.150969 Mulliken charges: 1 1 C -0.510939 2 H 0.193218 3 H 0.193214 4 H 0.193218 5 C -0.510941 6 H 0.193215 7 H 0.193214 8 H 0.193218 9 C -0.510954 10 H 0.193217 11 H 0.193221 12 H 0.193219 13 C -0.510953 14 H 0.193224 15 H 0.193216 16 H 0.193214 17 P 0.725180 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068711 5 C 0.068706 9 C 0.068703 13 C 0.068700 17 P 0.725180 APT charges: 1 1 C -0.269712 2 H 0.068832 3 H 0.068826 4 H 0.068842 5 C -0.269718 6 H 0.068836 7 H 0.068829 8 H 0.068835 9 C -0.269726 10 H 0.068839 11 H 0.068839 12 H 0.068846 13 C -0.269702 14 H 0.068848 15 H 0.068829 16 H 0.068825 17 P 1.252833 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063212 5 C -0.063218 9 C -0.063203 13 C -0.063201 17 P 1.252833 Electronic spatial extent (au): = 603.0366 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2649 YY= -31.2655 ZZ= -31.2657 XY= 0.0002 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= -0.0002 ZZ= -0.0003 XY= 0.0002 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2094 YYY= -0.3907 ZZZ= 0.3481 XYY= 0.7519 XXY= 0.6728 XXZ= 0.2718 XZZ= -0.9607 YZZ= -0.2817 YYZ= -0.6199 XYZ= 1.6197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.1231 YYYY= -243.4925 ZZZZ= -243.4238 XXXY= 3.2887 XXXZ= 2.6590 YYYX= -2.3996 YYYZ= 4.9367 ZZZX= -3.1658 ZZZY= -4.4736 XXYY= -75.2299 XXZZ= -75.2802 YYZZ= -76.8968 XXYZ= -0.4663 YYXZ= 0.5066 ZZXY= -0.8865 N-N= 2.626963922141D+02 E-N=-1.693610541852D+03 KE= 4.978554062943D+02 Exact polarizability: 60.513 0.000 60.512 0.000 0.000 60.510 Approx polarizability: 83.284 0.000 83.282 0.000 0.000 83.280 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3169 -0.0024 -0.0016 -0.0011 7.3269 17.1786 Low frequencies --- 156.8757 192.1795 192.4230 Diagonal vibrational polarizability: 3.5366314 3.5361943 3.5370502 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 -- 156.8729 192.1792 192.4209 Red. masses -- 1.0079 1.0256 1.0256 Frc consts -- 0.0146 0.0223 0.0224 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 2 1 0.18 -0.23 0.03 -0.13 0.18 0.01 -0.27 0.34 -0.06 3 1 -0.01 0.15 -0.25 0.00 -0.13 0.22 0.02 -0.22 0.36 4 1 -0.17 0.08 0.22 0.12 -0.08 -0.15 0.26 -0.11 -0.35 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 6 1 0.22 0.17 -0.08 0.37 0.28 -0.12 -0.05 -0.04 0.05 7 1 0.01 -0.15 0.25 0.03 -0.25 0.41 0.00 0.02 -0.02 8 1 -0.23 -0.02 -0.17 -0.37 -0.02 -0.27 0.06 -0.03 0.05 9 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.02 0.00 10 1 0.23 0.02 0.17 -0.04 0.00 -0.03 0.17 0.04 0.12 11 1 -0.18 0.23 -0.03 -0.01 -0.01 -0.03 -0.14 0.19 -0.01 12 1 -0.06 -0.24 -0.15 -0.03 0.01 0.00 -0.05 -0.16 -0.09 13 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.05 0.24 0.14 -0.01 -0.19 -0.12 0.07 0.23 0.14 15 1 0.17 -0.08 -0.22 -0.12 0.08 0.16 0.18 -0.10 -0.24 16 1 -0.22 -0.16 0.08 0.20 0.14 -0.08 -0.23 -0.18 0.05 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 192.8666 221.6632 221.8012 Red. masses -- 1.0255 2.3370 2.3371 Frc consts -- 0.0225 0.0677 0.0677 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 0.12 -0.12 -0.11 0.07 0.11 2 1 0.01 -0.01 -0.01 -0.15 0.10 -0.20 -0.07 0.18 0.19 3 1 0.03 -0.02 0.01 -0.10 0.13 -0.18 -0.27 0.00 0.11 4 1 0.02 -0.03 -0.02 0.07 0.26 -0.11 -0.13 0.12 0.16 5 6 -0.02 -0.01 -0.01 -0.05 -0.11 0.13 -0.15 -0.03 -0.08 6 1 0.08 0.06 -0.05 -0.11 -0.06 0.23 -0.16 -0.14 -0.17 7 1 -0.03 -0.07 0.12 -0.08 -0.11 0.21 -0.27 0.09 -0.03 8 1 -0.14 -0.02 -0.09 0.00 -0.28 0.10 -0.20 -0.07 -0.13 9 6 0.00 0.01 0.00 0.01 -0.16 -0.06 0.14 -0.02 0.09 10 1 -0.36 -0.01 -0.27 -0.07 -0.28 0.05 0.19 -0.04 0.16 11 1 0.27 -0.34 0.05 0.08 -0.19 -0.17 0.13 -0.07 0.23 12 1 0.08 0.39 0.23 0.05 -0.21 -0.13 0.29 0.02 0.00 13 6 0.01 0.02 0.01 0.08 0.15 0.05 0.12 -0.02 -0.13 14 1 0.07 0.30 0.18 0.14 0.18 0.10 0.26 -0.11 -0.07 15 1 0.19 -0.06 -0.25 0.00 0.30 -0.03 0.15 -0.01 -0.20 16 1 -0.24 -0.17 0.10 0.18 0.15 0.14 0.09 0.04 -0.26 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 -- 269.3426 269.3864 269.6455 Red. masses -- 2.4730 2.4731 2.4736 Frc consts -- 0.1057 0.1057 0.1060 IR Inten -- 1.7680 1.7699 1.7686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.05 0.01 -0.06 0.14 -0.14 0.05 0.03 2 1 -0.04 -0.17 -0.07 0.18 0.03 0.31 -0.12 0.19 0.11 3 1 0.05 -0.09 -0.03 -0.01 -0.13 0.23 -0.38 -0.04 -0.01 4 1 -0.08 -0.19 -0.08 -0.16 -0.25 0.15 -0.11 0.19 0.11 5 6 0.13 0.05 0.04 -0.01 -0.09 0.12 0.07 -0.11 -0.07 6 1 0.16 0.21 0.15 -0.11 0.03 0.31 0.07 -0.10 -0.07 7 1 0.34 -0.12 -0.06 -0.03 -0.13 0.23 0.07 -0.11 -0.08 8 1 0.19 0.17 0.13 0.09 -0.33 0.09 0.06 -0.09 -0.06 9 6 0.07 0.00 0.13 0.13 0.01 -0.07 -0.01 0.15 0.01 10 1 0.17 0.03 0.17 0.13 -0.05 0.02 0.11 0.33 -0.17 11 1 0.02 -0.06 0.36 0.14 -0.04 0.00 -0.11 0.20 0.14 12 1 0.26 0.08 0.03 0.24 0.02 -0.15 -0.09 0.21 0.13 13 6 0.04 0.12 -0.07 -0.14 0.03 -0.01 0.00 0.07 0.13 14 1 0.21 0.10 0.03 -0.29 0.10 -0.09 -0.09 0.20 0.13 15 1 -0.02 0.28 -0.21 -0.14 -0.03 0.09 -0.10 0.21 0.12 16 1 0.13 0.16 -0.05 -0.15 -0.02 0.08 0.14 0.01 0.36 17 15 -0.12 -0.04 -0.03 0.01 0.07 -0.11 0.05 -0.10 -0.06 10 11 12 A A A Frequencies -- 614.6183 755.3532 755.5246 Red. masses -- 3.9101 3.5824 3.5815 Frc consts -- 0.8703 1.2043 1.2045 IR Inten -- 0.0000 4.2181 4.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.15 0.09 0.01 0.05 -0.03 0.04 -0.02 -0.02 2 1 0.18 0.15 0.08 0.20 0.10 0.13 0.08 0.17 0.09 3 1 0.18 0.15 0.09 0.05 -0.01 0.10 -0.24 -0.14 -0.06 4 1 0.18 0.15 0.09 -0.17 -0.17 -0.03 0.03 0.11 0.10 5 6 0.11 -0.20 -0.12 0.01 0.00 -0.06 -0.11 0.25 0.15 6 1 0.10 -0.19 -0.12 -0.10 0.15 0.16 -0.15 0.22 0.15 7 1 0.10 -0.19 -0.12 0.04 -0.10 0.05 -0.18 0.30 0.20 8 1 0.10 -0.19 -0.12 0.13 -0.22 -0.07 -0.12 0.17 0.12 9 6 -0.14 -0.09 0.20 -0.16 -0.06 0.17 -0.08 -0.10 0.14 10 1 -0.14 -0.08 0.19 -0.14 -0.13 0.29 0.00 0.06 -0.04 11 1 -0.14 -0.09 0.19 -0.14 -0.15 0.28 -0.18 -0.02 0.19 12 1 -0.13 -0.09 0.19 0.01 -0.03 0.04 -0.21 -0.06 0.29 13 6 -0.15 0.13 -0.16 0.19 -0.14 0.17 -0.05 0.04 -0.11 14 1 -0.14 0.13 -0.16 0.08 -0.09 0.12 -0.21 0.20 -0.15 15 1 -0.15 0.12 -0.16 0.19 -0.18 0.25 -0.14 0.11 -0.04 16 1 -0.15 0.13 -0.15 0.18 -0.20 0.24 0.05 -0.05 0.13 17 15 0.00 0.00 0.00 -0.03 0.10 -0.15 0.12 -0.10 -0.09 13 14 15 A A A Frequencies -- 755.6485 822.0622 822.2343 Red. masses -- 3.5821 1.1710 1.1709 Frc consts -- 1.2051 0.4662 0.4664 IR Inten -- 4.2244 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.19 0.12 0.01 0.00 -0.02 0.03 -0.06 0.03 2 1 0.22 0.18 0.10 0.08 0.09 0.07 -0.22 0.03 -0.11 3 1 0.24 0.21 0.11 -0.10 -0.07 0.00 -0.24 -0.05 -0.19 4 1 0.26 0.21 0.11 -0.05 0.00 0.04 0.28 0.35 0.12 5 6 -0.09 0.06 0.04 -0.02 0.02 -0.06 -0.04 -0.01 -0.03 6 1 -0.02 0.21 0.10 -0.15 0.25 0.26 -0.02 0.22 0.14 7 1 0.12 -0.11 -0.08 0.07 -0.15 0.07 0.16 -0.22 -0.07 8 1 -0.04 0.22 0.15 0.18 -0.24 -0.02 0.08 0.03 0.08 9 6 0.05 0.02 -0.13 0.05 -0.04 0.02 -0.03 0.00 -0.02 10 1 0.20 0.12 -0.16 0.03 0.14 -0.27 0.05 -0.01 0.07 11 1 -0.04 -0.02 0.13 -0.03 0.15 -0.14 -0.04 -0.08 0.17 12 1 0.18 0.14 -0.16 -0.28 -0.07 0.29 0.15 0.08 -0.12 13 6 0.02 -0.08 0.05 -0.05 0.02 0.06 0.04 0.06 0.01 14 1 0.18 -0.06 0.17 0.29 -0.26 0.16 -0.18 -0.04 -0.18 15 1 -0.08 0.13 -0.11 0.09 -0.03 -0.15 0.22 -0.31 0.26 16 1 0.18 -0.05 0.13 -0.13 0.20 -0.32 -0.25 0.01 -0.15 17 15 -0.13 -0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.7693 972.3538 972.3773 Red. masses -- 1.1710 1.2997 1.2998 Frc consts -- 0.4671 0.7240 0.7241 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.06 0.05 -0.02 -0.06 -0.03 0.06 -0.04 2 1 0.21 0.28 0.21 0.18 0.24 0.15 0.20 0.01 0.10 3 1 -0.30 -0.22 0.00 -0.26 -0.20 -0.03 0.16 0.03 0.16 4 1 -0.13 0.01 0.12 -0.09 0.03 0.11 -0.25 -0.27 -0.10 5 6 -0.05 -0.04 0.02 0.06 0.00 0.05 -0.04 -0.05 0.05 6 1 0.13 0.08 -0.05 0.06 -0.28 -0.18 0.16 -0.06 -0.14 7 1 0.21 -0.19 -0.23 -0.18 0.27 0.08 0.10 -0.07 -0.19 8 1 -0.05 0.34 0.17 -0.11 0.00 -0.08 -0.13 0.33 0.14 9 6 0.02 0.06 0.04 -0.07 -0.01 -0.05 0.02 -0.08 -0.02 10 1 -0.26 -0.20 0.20 0.12 0.01 0.08 0.19 0.18 -0.27 11 1 0.21 0.03 -0.35 -0.11 -0.14 0.29 -0.16 0.05 0.15 12 1 -0.05 -0.15 -0.07 0.23 0.15 -0.19 -0.11 0.05 0.20 13 6 0.00 -0.01 0.00 -0.05 0.02 0.06 0.05 0.07 0.01 14 1 0.03 0.00 0.02 0.22 -0.21 0.14 -0.16 -0.01 -0.16 15 1 -0.02 0.03 -0.03 0.08 -0.04 -0.10 0.19 -0.24 0.23 16 1 0.02 0.00 0.01 -0.13 0.17 -0.26 -0.20 0.00 -0.10 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 -- 1012.9789 1013.0047 1013.1245 Red. masses -- 1.5952 1.5949 1.5949 Frc consts -- 0.9644 0.9643 0.9645 IR Inten -- 77.7256 77.6877 77.6907 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.01 -0.03 -0.01 0.09 0.00 0.06 0.00 2 1 -0.09 0.15 -0.01 -0.28 -0.26 -0.21 0.12 -0.02 0.05 3 1 -0.26 -0.11 -0.16 0.20 0.21 -0.07 0.17 0.07 0.11 4 1 0.19 0.28 0.16 0.24 0.10 -0.08 -0.09 -0.12 -0.06 5 6 0.07 -0.01 0.04 -0.01 -0.03 0.08 0.06 0.06 0.00 6 1 0.06 -0.30 -0.20 0.17 -0.14 -0.19 -0.12 -0.09 0.04 7 1 -0.16 0.24 0.05 0.00 0.08 -0.15 -0.19 0.22 0.21 8 1 -0.13 -0.02 -0.10 -0.18 0.31 0.10 0.01 -0.22 -0.15 9 6 0.08 -0.05 0.03 0.00 0.02 0.05 0.02 0.08 0.04 10 1 -0.01 0.11 -0.28 -0.14 -0.08 0.08 -0.24 -0.16 0.19 11 1 -0.01 0.19 -0.19 0.07 0.02 -0.12 0.23 0.02 -0.31 12 1 -0.28 -0.11 0.31 -0.09 -0.10 0.04 -0.02 -0.15 -0.11 13 6 0.05 -0.01 -0.01 -0.05 0.01 0.08 0.04 0.09 0.02 14 1 -0.11 0.08 -0.08 0.25 -0.25 0.16 -0.16 -0.07 -0.18 15 1 0.02 -0.06 0.14 0.10 -0.05 -0.14 0.23 -0.28 0.24 16 1 0.04 -0.11 0.15 -0.09 0.18 -0.25 -0.27 0.02 -0.16 17 15 -0.08 0.04 -0.02 0.03 0.00 -0.09 -0.04 -0.09 -0.01 22 23 24 A A A Frequencies -- 1360.8026 1360.9078 1361.0116 Red. masses -- 1.2062 1.2061 1.2060 Frc consts -- 1.3160 1.3161 1.3162 IR Inten -- 21.1206 21.0801 21.0541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 -0.03 -0.02 -0.07 -0.06 -0.03 2 1 0.04 0.05 0.06 0.11 0.13 0.15 0.24 0.20 0.30 3 1 0.08 0.04 -0.01 0.21 0.07 0.03 0.40 0.13 0.07 4 1 0.05 0.06 0.00 0.11 0.19 0.04 0.23 0.37 0.04 5 6 0.00 0.00 0.01 0.05 -0.09 -0.06 -0.01 0.01 0.00 6 1 0.02 -0.01 -0.03 -0.09 0.30 0.38 0.02 -0.02 -0.05 7 1 0.02 -0.01 -0.03 -0.36 0.28 0.18 0.04 -0.04 -0.02 8 1 0.00 -0.03 -0.01 -0.10 0.47 0.09 0.03 -0.05 0.00 9 6 -0.06 -0.04 0.08 0.02 0.00 -0.02 -0.02 -0.01 0.03 10 1 0.18 0.31 -0.28 -0.04 -0.08 0.07 0.08 0.11 -0.09 11 1 0.12 0.06 -0.43 -0.05 0.00 0.11 0.05 0.01 -0.16 12 1 0.37 0.07 -0.25 -0.09 0.00 0.08 0.13 0.03 -0.08 13 6 0.04 -0.04 0.05 0.02 -0.02 0.02 -0.05 0.04 -0.05 14 1 -0.29 0.14 -0.11 -0.12 0.08 -0.04 0.28 -0.12 0.12 15 1 -0.10 0.26 -0.19 -0.06 0.12 -0.06 0.11 -0.27 0.17 16 1 -0.14 0.08 -0.30 -0.06 0.03 -0.13 0.16 -0.06 0.28 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.2898 1453.6953 1453.8235 Red. masses -- 1.1845 1.0490 1.0490 Frc consts -- 1.3450 1.3061 1.3064 IR Inten -- 0.0003 0.0002 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.02 0.01 0.00 -0.03 -0.02 0.03 0.00 2 1 -0.15 -0.14 -0.20 -0.10 -0.09 -0.14 0.27 -0.34 0.04 3 1 -0.27 -0.09 -0.05 0.10 -0.14 0.29 -0.18 -0.16 0.16 4 1 -0.15 -0.24 -0.03 -0.15 0.17 0.26 0.23 0.11 -0.16 5 6 0.03 -0.05 -0.03 -0.01 -0.02 0.02 0.03 0.01 0.01 6 1 -0.05 0.17 0.22 0.24 0.24 -0.01 -0.25 -0.09 0.19 7 1 -0.21 0.16 0.10 -0.08 0.22 -0.24 0.15 -0.07 -0.14 8 1 -0.06 0.27 0.05 0.03 -0.19 -0.03 -0.31 0.04 -0.21 9 6 -0.03 -0.02 0.05 0.01 0.03 0.02 0.01 -0.01 0.00 10 1 0.12 0.19 -0.18 -0.10 0.13 -0.24 -0.08 -0.05 0.00 11 1 0.08 0.03 -0.27 0.09 -0.19 0.21 -0.08 0.11 -0.02 12 1 0.24 0.04 -0.16 -0.08 -0.37 -0.22 0.07 0.07 0.01 13 6 -0.04 0.03 -0.04 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 14 1 0.24 -0.11 0.10 0.04 0.19 0.11 0.02 0.34 0.17 15 1 0.09 -0.22 0.15 -0.03 -0.05 0.13 0.01 -0.14 0.16 16 1 0.13 -0.06 0.25 0.05 0.08 -0.12 0.17 0.19 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.9084 1461.2717 1461.3531 Red. masses -- 1.0490 1.0432 1.0432 Frc consts -- 1.3065 1.3125 1.3126 IR Inten -- 0.0006 0.0002 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.02 0.02 -0.02 0.01 0.02 2 1 0.05 0.06 0.09 -0.09 0.27 0.07 0.22 -0.13 0.12 3 1 -0.06 0.09 -0.18 0.04 0.20 -0.29 -0.18 0.00 -0.11 4 1 0.08 -0.11 -0.15 -0.04 -0.18 -0.08 0.23 -0.05 -0.27 5 6 0.01 -0.01 0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 6 1 0.02 0.12 0.11 -0.18 -0.23 -0.04 0.22 0.06 -0.17 7 1 0.03 0.12 -0.27 0.05 -0.21 0.28 -0.14 0.05 0.15 8 1 -0.17 -0.11 -0.15 0.04 0.19 0.08 0.29 -0.02 0.20 9 6 -0.03 0.01 -0.01 0.00 0.03 0.01 0.02 0.00 0.01 10 1 0.34 0.10 0.16 0.01 0.13 -0.16 -0.30 -0.05 -0.18 11 1 0.25 -0.28 -0.08 0.13 -0.22 0.15 -0.19 0.18 0.11 12 1 -0.18 -0.01 0.12 -0.11 -0.30 -0.15 0.13 -0.07 -0.15 13 6 0.03 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.00 -0.02 14 1 0.21 0.01 0.12 0.02 0.31 0.15 0.18 0.02 0.11 15 1 -0.26 0.17 0.29 0.01 -0.13 0.15 -0.22 0.13 0.25 16 1 -0.31 -0.16 -0.06 0.15 0.17 -0.18 -0.25 -0.11 -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 -- 1480.7654 1480.8316 1480.9522 Red. masses -- 1.0411 1.0410 1.0410 Frc consts -- 1.3449 1.3450 1.3452 IR Inten -- 25.5927 25.5897 25.5518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.02 -0.01 2 1 -0.09 -0.07 -0.12 -0.24 0.16 -0.12 0.14 -0.32 -0.05 3 1 0.11 -0.11 0.24 0.18 0.03 0.07 -0.10 -0.21 0.27 4 1 -0.11 0.16 0.22 -0.24 0.02 0.25 0.10 0.18 0.02 5 6 0.02 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 6 1 -0.32 -0.27 0.08 0.07 0.00 -0.08 0.07 -0.11 -0.19 7 1 0.15 -0.24 0.16 -0.03 0.00 0.06 -0.10 -0.10 0.34 8 1 -0.17 0.21 -0.06 0.11 -0.02 0.07 0.29 0.12 0.24 9 6 0.01 0.00 0.01 0.00 -0.03 -0.01 -0.03 0.01 -0.01 10 1 -0.11 0.03 -0.13 0.02 -0.14 0.20 0.35 0.09 0.17 11 1 -0.03 0.00 0.08 -0.13 0.23 -0.20 0.24 -0.25 -0.11 12 1 0.03 -0.11 -0.11 0.12 0.35 0.18 -0.18 0.02 0.15 13 6 0.03 0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.01 0.00 14 1 0.17 -0.21 0.00 0.15 0.31 0.23 -0.02 0.06 0.02 15 1 -0.22 0.23 0.12 -0.15 -0.04 0.34 0.00 -0.01 0.01 16 1 -0.35 -0.24 0.07 -0.05 0.09 -0.23 0.02 0.03 -0.05 17 15 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3063.8112 3063.8415 3063.8800 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7135 5.7136 5.7137 IR Inten -- 4.8772 4.8780 4.8793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.02 0.01 0.01 0.01 0.01 2 1 -0.05 -0.03 0.07 -0.24 -0.15 0.34 -0.12 -0.07 0.17 3 1 0.04 -0.07 -0.04 0.18 -0.34 -0.21 0.10 -0.18 -0.11 4 1 -0.06 0.05 -0.06 -0.25 0.22 -0.27 -0.13 0.12 -0.14 5 6 -0.02 0.03 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 6 1 0.26 -0.22 0.28 0.11 -0.09 0.11 -0.09 0.08 -0.10 7 1 -0.33 -0.26 -0.15 -0.12 -0.10 -0.06 0.11 0.09 0.05 8 1 0.24 0.15 -0.34 0.09 0.06 -0.13 -0.08 -0.05 0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 10 1 0.00 0.00 0.00 0.02 -0.04 -0.03 -0.20 0.38 0.23 11 1 0.00 0.00 0.00 0.05 0.04 0.02 -0.35 -0.29 -0.17 12 1 0.00 0.00 0.00 -0.03 0.03 -0.03 0.29 -0.25 0.30 13 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.01 0.01 -0.01 14 1 -0.20 -0.12 0.27 0.18 0.11 -0.25 -0.07 -0.04 0.10 15 1 0.26 0.22 0.12 -0.23 -0.20 -0.11 0.10 0.08 0.05 16 1 0.14 -0.27 -0.17 -0.13 0.26 0.16 0.06 -0.11 -0.07 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 -- 3065.9637 3157.2463 3157.2624 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7227 6.4945 6.4945 IR Inten -- 0.0019 0.0009 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.01 0.02 -0.05 -0.03 0.03 0.00 2 1 -0.16 -0.10 0.22 -0.23 -0.14 0.32 0.03 0.03 -0.05 3 1 0.12 -0.22 -0.14 -0.05 0.09 0.05 0.14 -0.27 -0.17 4 1 -0.17 0.15 -0.18 0.18 -0.15 0.19 0.17 -0.14 0.19 5 6 0.01 -0.02 -0.01 0.01 -0.02 0.04 -0.04 -0.03 0.00 6 1 -0.17 0.14 -0.18 -0.24 0.20 -0.25 0.05 -0.05 0.06 7 1 0.21 0.17 0.10 -0.08 -0.07 -0.03 0.30 0.26 0.15 8 1 -0.15 -0.10 0.22 0.16 0.09 -0.22 0.18 0.11 -0.26 9 6 -0.01 -0.01 0.02 -0.02 -0.03 -0.03 0.03 -0.03 0.01 10 1 0.12 -0.23 -0.14 -0.11 0.20 0.12 -0.10 0.20 0.13 11 1 0.21 0.18 0.10 0.27 0.22 0.12 -0.08 -0.08 -0.04 12 1 -0.18 0.15 -0.19 0.06 -0.06 0.06 -0.22 0.19 -0.24 13 6 -0.01 0.01 -0.01 0.00 0.03 0.03 0.04 0.02 -0.02 14 1 -0.16 -0.09 0.22 0.07 0.05 -0.09 -0.22 -0.13 0.31 15 1 0.20 0.17 0.09 -0.20 -0.16 -0.09 -0.21 -0.18 -0.11 16 1 0.11 -0.22 -0.14 0.17 -0.31 -0.19 -0.04 0.09 0.05 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 -- 3157.7393 3157.7470 3157.7668 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4847 6.4847 6.4848 IR Inten -- 0.0009 0.0023 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.02 -0.01 -0.01 0.04 -0.03 -0.03 2 1 -0.20 -0.12 0.28 -0.08 -0.05 0.12 -0.15 -0.10 0.22 3 1 0.04 -0.07 -0.06 -0.09 0.17 0.10 -0.18 0.36 0.22 4 1 0.28 -0.23 0.29 -0.03 0.03 -0.04 -0.10 0.08 -0.12 5 6 0.01 0.00 0.02 -0.03 0.01 -0.04 -0.04 -0.03 0.01 6 1 -0.10 0.09 -0.11 0.27 -0.24 0.29 -0.01 0.00 0.00 7 1 -0.07 -0.06 -0.03 0.17 0.15 0.08 0.29 0.24 0.14 8 1 0.04 0.03 -0.06 -0.13 -0.07 0.17 0.22 0.13 -0.32 9 6 0.03 0.01 0.03 0.04 -0.02 0.02 -0.01 0.05 0.02 10 1 0.05 -0.09 -0.05 -0.08 0.16 0.11 0.19 -0.35 -0.22 11 1 -0.28 -0.23 -0.13 -0.12 -0.11 -0.06 -0.21 -0.16 -0.09 12 1 -0.16 0.14 -0.17 -0.22 0.20 -0.24 0.11 -0.08 0.12 13 6 -0.03 -0.05 -0.01 -0.03 0.02 0.04 0.01 0.01 0.00 14 1 0.14 0.08 -0.21 0.21 0.14 -0.30 -0.06 -0.04 0.09 15 1 0.35 0.29 0.17 -0.06 -0.04 -0.02 -0.08 -0.06 -0.04 16 1 -0.10 0.17 0.11 0.19 -0.36 -0.22 0.00 0.01 0.00 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 -- 3159.6770 3159.7088 3159.7417 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4973 6.4975 6.4976 IR Inten -- 3.7235 3.7221 3.7194 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 0.01 0.00 -0.02 0.03 -0.05 0.01 2 1 -0.26 -0.16 0.36 -0.09 -0.05 0.12 0.01 0.00 -0.01 3 1 -0.10 0.20 0.11 -0.05 0.09 0.05 -0.17 0.33 0.21 4 1 0.13 -0.11 0.13 0.04 -0.03 0.04 -0.26 0.22 -0.28 5 6 0.02 0.03 -0.04 -0.04 -0.01 -0.02 0.02 -0.01 0.03 6 1 0.14 -0.12 0.14 0.18 -0.16 0.19 -0.19 0.16 -0.19 7 1 -0.17 -0.14 -0.09 0.29 0.25 0.14 -0.11 -0.10 -0.05 8 1 -0.26 -0.15 0.36 0.04 0.03 -0.07 0.08 0.05 -0.11 9 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 0.04 -0.04 0.01 10 1 -0.01 0.01 0.01 -0.12 0.22 0.13 -0.17 0.33 0.21 11 1 -0.01 0.00 0.00 0.37 0.31 0.17 -0.01 -0.02 -0.01 12 1 0.00 0.00 0.00 0.13 -0.12 0.14 -0.26 0.23 -0.29 13 6 0.04 0.01 -0.03 -0.02 -0.04 -0.02 0.01 -0.02 -0.02 14 1 -0.25 -0.16 0.36 0.04 0.02 -0.06 -0.07 -0.05 0.09 15 1 -0.17 -0.14 -0.09 0.31 0.25 0.14 0.08 0.07 0.04 16 1 -0.09 0.18 0.11 -0.14 0.26 0.16 -0.11 0.20 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.30985 545.32944 545.34661 X 0.99999 0.00421 0.00014 Y -0.00420 0.99998 -0.00403 Z -0.00016 0.00403 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15882 Rotational constants (GHZ): 3.30957 3.30945 3.30935 Zero-point vibrational energy 400989.6 (Joules/Mol) 95.83881 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.70 276.50 276.85 277.49 318.92 (Kelvin) 319.12 387.52 387.59 387.96 884.30 1086.78 1087.03 1087.21 1182.76 1183.01 1183.78 1399.00 1399.03 1457.45 1457.49 1457.66 1957.89 1958.04 1958.19 1997.44 2091.54 2091.73 2091.85 2102.44 2102.56 2130.49 2130.58 2130.76 4408.14 4408.18 4408.23 4411.23 4542.57 4542.59 4543.28 4543.29 4543.32 4546.06 4546.11 4546.16 Zero-point correction= 0.152729 (Hartree/Particle) Thermal correction to Energy= 0.161257 Thermal correction to Enthalpy= 0.162201 Thermal correction to Gibbs Free Energy= 0.121190 Sum of electronic and zero-point Energies= -500.674287 Sum of electronic and thermal Energies= -500.665760 Sum of electronic and thermal Enthalpies= -500.664815 Sum of electronic and thermal Free Energies= -500.705826 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.190 30.293 86.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.586 Vibrational 99.413 24.331 20.289 Vibration 1 0.621 1.895 2.587 Vibration 2 0.634 1.851 2.207 Vibration 3 0.634 1.850 2.204 Vibration 4 0.635 1.850 2.200 Vibration 5 0.648 1.808 1.945 Vibration 6 0.648 1.808 1.944 Vibration 7 0.674 1.730 1.600 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 0.180506D-55 -55.743508 -128.354171 Total V=0 0.321179D+15 14.506747 33.403020 Vib (Bot) 0.366570D-68 -68.435843 -157.579353 Vib (Bot) 1 0.128995D+01 0.110573 0.254603 Vib (Bot) 2 0.104060D+01 0.017282 0.039794 Vib (Bot) 3 0.103920D+01 0.016698 0.038448 Vib (Bot) 4 0.103662D+01 0.015622 0.035970 Vib (Bot) 5 0.891738D+00 -0.049763 -0.114583 Vib (Bot) 6 0.891131D+00 -0.050058 -0.115264 Vib (Bot) 7 0.717771D+00 -0.144014 -0.331605 Vib (Bot) 8 0.717638D+00 -0.144094 -0.331790 Vib (Bot) 9 0.716854D+00 -0.144569 -0.332883 Vib (Bot) 10 0.239288D+00 -0.621080 -1.430088 Vib (V=0) 0.652247D+02 1.814412 4.177838 Vib (V=0) 1 0.188346D+01 0.274957 0.633112 Vib (V=0) 2 0.165449D+01 0.218663 0.503491 Vib (V=0) 3 0.165323D+01 0.218332 0.502728 Vib (V=0) 4 0.165091D+01 0.217723 0.501326 Vib (V=0) 5 0.152235D+01 0.182514 0.420254 Vib (V=0) 6 0.152182D+01 0.182363 0.419906 Vib (V=0) 7 0.137475D+01 0.138225 0.318275 Vib (V=0) 8 0.137465D+01 0.138191 0.318196 Vib (V=0) 9 0.137400D+01 0.137987 0.317728 Vib (V=0) 10 0.105431D+01 0.022968 0.052886 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144156D+06 5.158834 11.878654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025744 -0.000014485 0.000010867 2 1 -0.000014492 0.000015329 -0.000001635 3 1 -0.000013245 0.000023232 -0.000012093 4 1 -0.000019573 0.000003438 -0.000011456 5 6 0.000013869 0.000010577 -0.000005703 6 1 -0.000017070 -0.000021450 0.000007278 7 1 -0.000007142 -0.000022073 0.000011791 8 1 -0.000011103 -0.000014534 0.000020743 9 6 -0.000007551 0.000005647 0.000008486 10 1 0.000021054 -0.000005080 -0.000022609 11 1 0.000015625 -0.000011637 -0.000008407 12 1 0.000004460 -0.000007880 -0.000019727 13 6 -0.000001196 -0.000002259 -0.000015815 14 1 0.000001447 0.000007259 0.000023548 15 1 0.000022340 0.000001780 0.000014745 16 1 0.000016609 0.000017682 0.000009681 17 15 -0.000029777 0.000014456 -0.000009694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029777 RMS 0.000014639 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 --- 0.00094 0.00147 0.00148 0.00148 0.00417 Eigenvalues --- 0.00418 0.00715 0.00715 0.00717 0.03872 Eigenvalues --- 0.03873 0.03876 0.03921 0.05236 0.05237 Eigenvalues --- 0.05238 0.06190 0.06190 0.09887 0.09887 Eigenvalues --- 0.09888 0.10171 0.10173 0.10173 0.11144 Eigenvalues --- 0.11144 0.15992 0.15993 0.15994 0.20345 Eigenvalues --- 0.35758 0.35766 0.35770 0.56678 0.64991 Eigenvalues --- 0.65001 0.65007 0.72731 0.72732 0.72733 Eigenvalues --- 0.83529 0.83533 0.83536 0.86524 0.86526 Angle between quadratic step and forces= 74.68 degrees. Linear search not attempted -- first point. TrRot= -0.000012 0.000029 -0.000028 0.000002 -0.000012 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.47481 0.00003 0.00000 -0.00018 -0.00019 -2.47500 Y1 2.06670 -0.00001 0.00000 0.00008 0.00010 2.06680 Z1 -1.17678 0.00001 0.00000 -0.00034 -0.00040 -1.17718 X2 -3.60745 -0.00001 0.00000 0.00013 0.00010 -3.60735 Y2 2.77648 0.00002 0.00000 0.00094 0.00095 2.77743 Z2 0.39851 0.00000 0.00000 -0.00045 -0.00052 0.39800 X3 -1.63756 -0.00001 0.00000 -0.00057 -0.00058 -1.63813 Y3 3.66757 0.00002 0.00000 -0.00021 -0.00019 3.66738 Z3 -2.17898 -0.00001 0.00000 -0.00125 -0.00130 -2.18028 X4 -3.70207 -0.00002 0.00000 -0.00079 -0.00078 -3.70285 Y4 1.02772 0.00000 0.00000 -0.00017 -0.00016 1.02756 Z4 -2.47392 -0.00001 0.00000 0.00034 0.00027 -2.47365 X5 -1.41549 0.00001 0.00000 0.00000 -0.00002 -1.41552 Y5 -2.64858 0.00001 0.00000 -0.00002 0.00000 -2.64858 Z5 1.66188 -0.00001 0.00000 0.00014 0.00010 1.66198 X6 -2.63770 -0.00002 0.00000 -0.00126 -0.00126 -2.63896 Y6 -3.71195 -0.00002 0.00000 0.00043 0.00045 -3.71151 Z6 0.37982 0.00001 0.00000 0.00088 0.00082 0.38064 X7 0.06285 -0.00001 0.00000 -0.00010 -0.00012 0.06273 Y7 -3.90207 -0.00002 0.00000 -0.00085 -0.00082 -3.90289 Z7 2.37709 0.00001 0.00000 -0.00099 -0.00101 2.37608 X8 -2.54250 -0.00001 0.00000 0.00116 0.00112 -2.54138 Y8 -1.96137 -0.00001 0.00000 -0.00034 -0.00032 -1.96169 Z8 3.25115 0.00002 0.00000 0.00118 0.00112 3.25227 X9 1.86497 -0.00001 0.00000 0.00029 0.00032 1.86528 Y9 -1.16710 0.00001 0.00000 -0.00018 -0.00015 -1.16725 Z9 -2.63438 0.00001 0.00000 0.00001 0.00001 -2.63438 X10 2.72377 0.00002 0.00000 0.00208 0.00211 2.72588 Y10 0.41686 -0.00001 0.00000 -0.00068 -0.00063 0.41622 Z10 -3.64519 -0.00002 0.00000 0.00066 0.00066 -3.64453 X11 3.35986 0.00002 0.00000 -0.00080 -0.00078 3.35908 Y11 -2.41328 -0.00001 0.00000 -0.00150 -0.00146 -2.41474 Z11 -1.94116 -0.00001 0.00000 0.00016 0.00017 -1.94099 X12 0.65885 0.00000 0.00000 0.00031 0.00035 0.65920 Y12 -2.22293 -0.00001 0.00000 0.00098 0.00101 -2.22192 Z12 -3.93773 -0.00002 0.00000 -0.00101 -0.00103 -3.93876 X13 2.02535 0.00000 0.00000 -0.00006 -0.00011 2.02524 Y13 1.74896 0.00000 0.00000 0.00019 0.00022 1.74918 Z13 2.14931 -0.00002 0.00000 0.00013 0.00013 2.14944 X14 0.91632 0.00000 0.00000 0.00035 0.00028 0.91660 Y14 2.45862 0.00001 0.00000 -0.00179 -0.00176 2.45686 Z14 3.74136 0.00002 0.00000 0.00138 0.00137 3.74273 X15 3.52075 0.00002 0.00000 0.00129 0.00124 3.52199 Y15 0.51706 0.00000 0.00000 0.00084 0.00088 0.51795 Z15 2.86653 0.00001 0.00000 -0.00139 -0.00137 2.86516 X16 2.88533 0.00002 0.00000 -0.00154 -0.00158 2.88375 Y16 3.34727 0.00002 0.00000 0.00166 0.00170 3.34897 Z16 1.16234 0.00001 0.00000 0.00114 0.00114 1.16349 X17 -0.00003 -0.00003 0.00000 -0.00010 -0.00011 -0.00014 Y17 0.00001 0.00001 0.00000 0.00014 0.00017 0.00018 Z17 0.00000 -0.00001 0.00000 -0.00014 -0.00016 -0.00016 Item Value Threshold Converged? 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0001661,-0.00001768,-0.00000968,0.00002978,-0.00001446,0.00000969|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 5 minutes 20.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 16:01:31 2013.