Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89316/Gau-3888.inp" -scrdir="/home/scan-user-1/run/89316/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3889. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6643615.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultrafine -------------------------------------------------------------------- 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 analysis -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87843 -1.50551 -0.51172 H 1.29017 -2.01206 0.36522 H 0.19005 -2.18305 -1.0239 H 1.69547 -1.24742 -1.19076 C 1.15463 1.11463 0.85107 H 1.97404 1.38541 0.17988 H 0.63375 2.02404 1.16234 H 1.56703 0.62051 1.73486 C -1.35562 -0.44256 1.12545 H -1.88932 0.45887 1.43823 H -2.05538 -1.11339 0.62 H -0.95626 -0.94549 2.01027 C -0.67739 0.83348 -1.46497 H -1.37358 0.16891 -1.98359 H -1.20808 1.74086 -1.16471 H 0.13254 1.10339 -2.14792 P -0.00005 -0.00006 0.00007 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 0.878434 -1.505505 -0.511718 2 1 0 1.290170 -2.012061 0.365217 3 1 0 0.190053 -2.183050 -1.023902 4 1 0 1.695467 -1.247423 -1.190759 5 6 0 1.154627 1.114626 0.851070 6 1 0 1.974044 1.385411 0.179878 7 1 0 0.633754 2.024041 1.162339 8 1 0 1.567031 0.620509 1.734859 9 6 0 -1.355623 -0.442556 1.125447 10 1 0 -1.889317 0.458869 1.438233 11 1 0 -2.055376 -1.113391 0.619995 12 1 0 -0.956258 -0.945491 2.010267 13 6 0 -0.677387 0.833479 -1.464965 14 1 0 -1.373575 0.168911 -1.983589 15 1 0 -1.208078 1.740864 -1.164710 16 1 0 0.132542 1.103390 -2.147916 17 15 0 -0.000051 -0.000056 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093225 0.000000 3 H 1.093283 1.780210 0.000000 4 H 1.093273 1.780449 1.780312 0.000000 5 C 2.966237 3.167112 3.914153 3.168730 0.000000 6 H 3.167974 3.470569 4.167208 2.981286 1.093283 7 H 3.914081 4.166102 4.761947 4.167347 1.093267 8 H 3.168787 2.980436 4.167346 3.473457 1.093303 9 C 2.966678 3.168835 3.168302 3.914303 2.966724 10 H 3.914271 4.167253 4.167208 4.761692 3.168655 11 H 3.168875 3.473499 2.981362 4.167207 3.914278 12 H 3.168615 2.981644 3.471565 4.167658 3.169173 13 C 2.966497 3.913815 3.169611 3.167930 2.966368 14 H 3.168851 4.167621 2.982893 3.471830 3.914265 15 H 3.913929 4.760921 4.167937 4.166667 3.168267 16 H 3.168569 4.166770 3.473817 2.980806 3.168391 17 P 1.816602 2.417884 2.418703 2.418426 1.816589 6 7 8 9 10 6 H 0.000000 7 H 1.780296 0.000000 8 H 1.780084 1.780081 0.000000 9 C 3.914364 3.169082 3.169132 0.000000 10 H 4.167433 2.981907 3.472817 1.093266 0.000000 11 H 4.761716 4.167618 4.167873 1.093232 1.780194 12 H 4.167745 3.473505 2.982481 1.093317 1.780463 13 C 3.168631 3.168478 3.914287 2.966227 3.168228 14 H 4.167375 4.167462 4.762138 3.168646 3.472597 15 H 3.472775 2.981223 4.167004 3.167635 2.980421 16 H 2.981491 3.472261 4.167358 3.914012 4.166988 17 P 2.418450 2.418583 2.418746 1.816549 2.418315 11 12 13 14 15 11 H 0.000000 12 H 1.780199 0.000000 13 C 3.167999 3.914044 0.000000 14 H 2.981241 4.167365 1.093297 0.000000 15 H 3.471290 4.166581 1.093222 1.780165 0.000000 16 H 4.166825 4.761710 1.093279 1.780068 1.780542 17 P 2.418301 2.418484 1.816562 2.418683 2.418026 16 17 16 H 0.000000 17 P 2.418476 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 0.877873 1.505015 0.514116 2 1 0 1.289270 2.013214 -0.362027 3 1 0 0.189280 2.181410 1.027534 4 1 0 1.695112 1.246139 1.192607 5 6 0 1.154974 -1.112711 -0.853103 6 1 0 1.974602 -1.384275 -0.182483 7 1 0 0.634440 -2.021822 -1.165822 8 1 0 1.567043 -0.616939 -1.736121 9 6 0 -1.355971 0.443871 -1.124510 10 1 0 -1.889330 -0.457253 -1.438730 11 1 0 -2.055934 1.113563 -0.617834 12 1 0 -0.956945 0.948457 -2.008542 13 6 0 -0.676825 -0.836219 1.463662 14 1 0 -1.373219 -0.172815 1.983499 15 1 0 -1.207177 -1.743323 1.161962 16 1 0 0.133315 -1.106934 2.146044 17 15 0 -0.000051 0.000056 -0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089576 3.3082552 3.3081005 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 262.6612017428 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=48791934. 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) = -500.827009119 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.10541510D+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 2.15D+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 3.31D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 1.83D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 4.07D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.04D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.94D-12 4.09D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -- -77.34286 -10.37614 -10.37613 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99270 Alpha occ. eigenvalues -- -0.89086 -0.89084 -0.89083 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63373 -0.63371 -0.60228 -0.60225 -0.57881 Alpha occ. eigenvalues -- -0.57878 -0.57873 -0.53929 -0.53928 -0.53922 Alpha virt. eigenvalues -- -0.11011 -0.11005 -0.11003 -0.10153 -0.05111 Alpha virt. eigenvalues -- -0.04129 -0.04122 -0.03825 -0.03823 -0.03821 Alpha virt. eigenvalues -- 0.00634 0.00637 0.00638 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19717 0.19722 0.19727 0.24756 Alpha virt. eigenvalues -- 0.24759 0.29677 0.43574 0.43577 0.43581 Alpha virt. eigenvalues -- 0.46730 0.46741 0.46741 0.47399 0.56967 Alpha virt. eigenvalues -- 0.56971 0.57674 0.57685 0.57690 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68551 0.69736 0.69740 0.69746 Alpha virt. eigenvalues -- 0.71109 0.71608 0.71610 0.71613 0.74107 Alpha virt. eigenvalues -- 0.74111 0.81607 0.81612 0.81615 1.09549 Alpha virt. eigenvalues -- 1.09561 1.09588 1.22821 1.22824 1.22829 Alpha virt. eigenvalues -- 1.23844 1.30718 1.30722 1.50564 1.50573 Alpha virt. eigenvalues -- 1.50579 1.75100 1.85229 1.85231 1.85233 Alpha virt. eigenvalues -- 1.85329 1.87428 1.87431 1.88003 1.88007 Alpha virt. eigenvalues -- 1.88009 1.93271 1.93274 1.93277 1.96523 Alpha virt. eigenvalues -- 1.96528 1.96534 2.14676 2.14684 2.14695 Alpha virt. eigenvalues -- 2.19100 2.19107 2.19113 2.19409 2.19414 Alpha virt. eigenvalues -- 2.41959 2.47492 2.47500 2.47520 2.61138 Alpha virt. eigenvalues -- 2.61143 2.65362 2.65370 2.65381 2.67379 Alpha virt. eigenvalues -- 2.67389 2.67401 2.95832 3.00652 3.00665 Alpha virt. eigenvalues -- 3.00667 3.22460 3.22463 3.22466 3.24334 Alpha virt. eigenvalues -- 3.24336 3.25156 3.25163 3.25167 3.34969 Alpha virt. eigenvalues -- 4.26249 4.27333 4.27337 4.27348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135655 0.377517 0.377530 0.377527 -0.032256 -0.001794 2 H 0.377517 0.484118 -0.016366 -0.016347 -0.001799 -0.000138 3 H 0.377530 -0.016366 0.484032 -0.016361 0.001667 0.000006 4 H 0.377527 -0.016347 -0.016361 0.484029 -0.001792 0.000785 5 C -0.032256 -0.001799 0.001667 -0.001792 5.135785 0.377510 6 H -0.001794 -0.000138 0.000006 0.000785 0.377510 0.484062 7 H 0.001667 0.000006 -0.000029 0.000006 0.377518 -0.016357 8 H -0.001793 0.000787 0.000006 -0.000137 0.377512 -0.016378 9 C -0.032226 -0.001791 -0.001794 0.001666 -0.032233 0.001666 10 H 0.001667 0.000005 0.000006 -0.000029 -0.001793 0.000006 11 H -0.001793 -0.000137 0.000785 0.000006 0.001667 -0.000029 12 H -0.001792 0.000785 -0.000138 0.000006 -0.001790 0.000006 13 C -0.032252 0.001669 -0.001787 -0.001797 -0.032245 -0.001794 14 H -0.001790 0.000006 0.000782 -0.000138 0.001667 0.000006 15 H 0.001668 -0.000029 0.000005 0.000006 -0.001796 -0.000137 16 H -0.001794 0.000006 -0.000137 0.000786 -0.001795 0.000784 17 P 0.345237 -0.021469 -0.021431 -0.021434 0.345242 -0.021427 7 8 9 10 11 12 1 C 0.001667 -0.001793 -0.032226 0.001667 -0.001793 -0.001792 2 H 0.000006 0.000787 -0.001791 0.000005 -0.000137 0.000785 3 H -0.000029 0.000006 -0.001794 0.000006 0.000785 -0.000138 4 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 5 C 0.377518 0.377512 -0.032233 -0.001793 0.001667 -0.001790 6 H -0.016357 -0.016378 0.001666 0.000006 -0.000029 0.000006 7 H 0.484056 -0.016375 -0.001791 0.000784 0.000006 -0.000137 8 H -0.016375 0.484066 -0.001791 -0.000137 0.000006 0.000783 9 C -0.001791 -0.001791 5.135694 0.377521 0.377521 0.377518 10 H 0.000784 -0.000137 0.377521 0.484036 -0.016367 -0.016345 11 H 0.000006 0.000006 0.377521 -0.016367 0.484047 -0.016366 12 H -0.000137 0.000783 0.377518 -0.016345 -0.016366 0.484044 13 C -0.001794 0.001666 -0.032258 -0.001795 -0.001794 0.001667 14 H 0.000006 -0.000029 -0.001793 -0.000137 0.000785 0.000006 15 H 0.000785 0.000006 -0.001795 0.000787 -0.000138 0.000006 16 H -0.000137 0.000006 0.001667 0.000006 0.000006 -0.000029 17 P -0.021432 -0.021420 0.345236 -0.021439 -0.021435 -0.021445 13 14 15 16 17 1 C -0.032252 -0.001790 0.001668 -0.001794 0.345237 2 H 0.001669 0.000006 -0.000029 0.000006 -0.021469 3 H -0.001787 0.000782 0.000005 -0.000137 -0.021431 4 H -0.001797 -0.000138 0.000006 0.000786 -0.021434 5 C -0.032245 0.001667 -0.001796 -0.001795 0.345242 6 H -0.001794 0.000006 -0.000137 0.000784 -0.021427 7 H -0.001794 0.000006 0.000785 -0.000137 -0.021432 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021420 9 C -0.032258 -0.001793 -0.001795 0.001667 0.345236 10 H -0.001795 -0.000137 0.000787 0.000006 -0.021439 11 H -0.001794 0.000785 -0.000138 0.000006 -0.021435 12 H 0.001667 0.000006 0.000006 -0.000029 -0.021445 13 C 5.135694 0.377522 0.377519 0.377525 0.345243 14 H 0.377522 0.484067 -0.016371 -0.016380 -0.021425 15 H 0.377519 -0.016371 0.484095 -0.016336 -0.021459 16 H 0.377525 -0.016380 -0.016336 0.484052 -0.021436 17 P 0.345243 -0.021425 -0.021459 -0.021436 13.150822 Mulliken charges: 1 1 C -0.510976 2 H 0.193179 3 H 0.193224 4 H 0.193219 5 C -0.511069 6 H 0.193225 7 H 0.193220 8 H 0.193223 9 C -0.511019 10 H 0.193227 11 H 0.193232 12 H 0.193223 13 C -0.510989 14 H 0.193217 15 H 0.193184 16 H 0.193207 17 P 0.725474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068646 5 C 0.068599 9 C 0.068663 13 C 0.068618 17 P 0.725474 APT charges: 1 1 C -0.269448 2 H 0.068736 3 H 0.068849 4 H 0.068824 5 C -0.269580 6 H 0.068800 7 H 0.068817 8 H 0.068819 9 C -0.269538 10 H 0.068827 11 H 0.068808 12 H 0.068838 13 C -0.269512 14 H 0.068831 15 H 0.068755 16 H 0.068810 17 P 1.252364 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063039 5 C -0.063144 9 C -0.063065 13 C -0.063116 17 P 1.252364 Electronic spatial extent (au): = 603.1913 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= -0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2612 YY= -31.2665 ZZ= -31.2636 XY= -0.0016 XZ= -0.0001 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0026 YY= -0.0027 ZZ= 0.0001 XY= -0.0016 XZ= -0.0001 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2546 YYY= 0.6638 ZZZ= 0.5335 XYY= 1.1484 XXY= 0.0428 XXZ= -0.9228 XZZ= -0.8951 YZZ= -0.7052 YYZ= 0.3861 XYZ= 1.4134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.2080 YYYY= -241.1242 ZZZZ= -242.0625 XXXY= -3.7784 XXXZ= 3.3703 YYYX= 4.0843 YYYZ= 4.8462 ZZZX= -1.9377 ZZZY= -5.7634 XXYY= -76.2825 XXZZ= -75.2817 YYZZ= -78.2943 XXYZ= 0.9423 YYXZ= -1.4393 ZZXY= -0.3333 N-N= 2.626612017428D+02 E-N=-1.693539189345D+03 KE= 4.978536173932D+02 Exact polarizability: 60.529 -0.001 60.519 0.000 0.002 60.524 Approx polarizability: 83.304 0.000 83.290 0.001 0.004 83.301 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 --- -13.2766 -0.0019 -0.0018 0.0016 5.7363 8.7381 Low frequencies --- 155.0535 190.7630 190.9705 Diagonal vibrational polarizability: 3.5366983 3.5370978 3.5358496 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 -- 155.0508 190.7626 190.9698 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0143 0.0220 0.0220 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 0.02 2 1 -0.24 0.15 -0.03 0.02 -0.02 -0.01 0.07 -0.04 0.04 3 1 0.06 -0.12 0.24 0.04 0.00 0.00 -0.02 0.02 -0.04 4 1 0.17 -0.03 -0.22 0.02 -0.03 -0.01 -0.06 -0.01 0.09 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.01 6 1 -0.15 -0.23 0.09 0.07 0.10 -0.06 0.22 0.34 -0.14 7 1 -0.07 0.13 -0.26 0.00 -0.07 0.14 0.10 -0.17 0.35 8 1 0.22 0.11 0.16 -0.13 -0.08 -0.10 -0.31 -0.13 -0.23 9 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.00 10 1 -0.18 0.03 0.23 0.18 0.00 -0.24 -0.24 0.06 0.29 11 1 0.15 0.23 -0.09 -0.15 -0.22 0.11 0.21 0.32 -0.12 12 1 0.03 -0.26 -0.14 -0.02 0.29 0.15 0.05 -0.31 -0.17 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 14 1 -0.22 -0.10 -0.16 -0.35 -0.15 -0.26 -0.10 -0.07 -0.07 15 1 0.25 -0.15 0.03 0.38 -0.24 0.05 0.09 -0.07 -0.02 16 1 -0.03 0.26 0.13 -0.05 0.41 0.22 -0.02 0.07 0.04 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 -- 191.8289 220.8599 221.0651 Red. masses -- 1.0255 2.3344 2.3348 Frc consts -- 0.0222 0.0671 0.0672 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.09 -0.11 -0.12 0.03 0.12 2 1 -0.42 0.26 -0.04 -0.18 0.04 -0.19 -0.10 0.15 0.20 3 1 0.11 -0.22 0.44 -0.16 0.08 -0.19 -0.24 -0.09 0.13 4 1 0.31 -0.05 -0.38 -0.05 0.27 -0.10 -0.16 0.06 0.18 5 6 0.01 -0.01 0.02 -0.01 -0.11 0.13 -0.13 -0.08 -0.08 6 1 0.12 0.18 -0.04 -0.09 -0.10 0.23 -0.09 -0.19 -0.17 7 1 0.06 -0.11 0.22 -0.06 -0.11 0.21 -0.28 -0.01 -0.03 8 1 -0.15 -0.10 -0.11 0.10 -0.26 0.10 -0.18 -0.12 -0.13 9 6 0.02 0.00 -0.02 0.03 0.17 0.03 0.11 0.01 -0.13 10 1 0.08 -0.01 -0.10 -0.09 0.27 -0.06 0.14 0.01 -0.20 11 1 -0.04 -0.07 0.00 0.12 0.21 0.11 0.05 0.05 -0.27 12 1 0.02 0.09 0.03 0.09 0.22 0.09 0.28 -0.03 -0.09 13 6 -0.02 0.01 0.00 0.08 -0.15 -0.05 0.14 0.04 0.09 14 1 0.09 0.07 0.06 0.04 -0.28 0.07 0.19 0.05 0.15 15 1 -0.15 0.09 -0.02 0.15 -0.16 -0.15 0.15 -0.01 0.24 16 1 -0.02 -0.13 -0.06 0.13 -0.18 -0.12 0.25 0.13 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 268.6667 269.0246 269.0507 Red. masses -- 2.4713 2.4720 2.4720 Frc consts -- 0.1051 0.1054 0.1054 IR Inten -- 1.7625 1.7659 1.7626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.07 0.05 -0.10 0.10 0.12 -0.03 -0.09 2 1 -0.11 -0.13 -0.10 0.18 0.00 0.22 0.11 -0.22 -0.20 3 1 -0.09 -0.09 -0.10 0.12 -0.10 0.20 0.32 0.16 -0.08 4 1 -0.06 -0.03 -0.07 -0.03 -0.36 0.10 0.16 -0.12 -0.18 5 6 0.12 0.08 -0.04 0.05 -0.02 0.14 -0.06 0.13 0.04 6 1 0.15 0.20 -0.02 -0.07 0.12 0.35 -0.03 0.15 0.01 7 1 0.34 0.00 -0.17 0.16 -0.09 0.19 0.01 0.11 -0.02 8 1 0.07 0.26 0.04 0.22 -0.14 0.15 -0.10 0.21 0.06 9 6 0.03 0.14 -0.01 -0.13 0.03 -0.06 0.06 -0.02 -0.14 10 1 -0.14 0.31 -0.17 -0.13 0.01 -0.02 0.14 -0.05 -0.19 11 1 0.15 0.22 0.06 -0.11 0.01 0.00 -0.07 0.02 -0.36 12 1 0.18 0.20 0.09 -0.20 0.04 -0.08 0.27 -0.10 -0.09 13 6 0.00 0.07 0.13 0.14 0.03 -0.02 0.04 -0.13 0.06 14 1 0.08 0.21 0.06 0.19 -0.01 0.10 0.02 -0.28 0.22 15 1 -0.07 0.03 0.36 0.17 -0.03 0.13 0.12 -0.15 -0.01 16 1 0.05 0.18 0.12 0.30 0.13 -0.16 0.15 -0.13 -0.06 17 15 -0.05 -0.12 -0.01 -0.07 0.04 -0.10 -0.10 0.04 0.08 10 11 12 A A A Frequencies -- 614.1085 754.3250 754.3445 Red. masses -- 3.9127 3.5790 3.5797 Frc consts -- 0.8694 1.1998 1.2002 IR Inten -- 0.0000 4.1865 4.1887 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.21 0.07 0.07 0.18 0.02 0.14 0.20 0.10 2 1 0.12 0.21 0.07 0.21 0.27 0.14 0.04 0.15 0.02 3 1 0.12 0.21 0.07 0.14 0.17 0.13 0.09 0.21 0.02 4 1 0.12 0.20 0.07 0.00 -0.05 0.03 0.20 0.37 0.09 5 6 0.16 -0.16 -0.12 -0.04 0.00 -0.04 -0.10 0.04 0.08 6 1 0.16 -0.15 -0.11 -0.15 0.19 0.18 -0.02 0.13 0.01 7 1 0.15 -0.15 -0.12 0.15 -0.12 -0.02 0.06 0.01 -0.07 8 1 0.16 -0.15 -0.12 0.13 -0.05 0.01 -0.21 0.28 0.16 9 6 -0.19 0.06 -0.16 0.23 -0.09 0.18 -0.08 -0.03 -0.05 10 1 -0.19 0.06 -0.15 0.16 -0.04 0.16 -0.25 0.14 -0.23 11 1 -0.19 0.06 -0.15 0.30 -0.08 0.26 0.04 0.07 -0.01 12 1 -0.18 0.06 -0.16 0.21 -0.04 0.20 0.08 0.05 0.07 13 6 -0.10 -0.12 0.21 -0.08 -0.07 0.07 0.09 0.07 -0.19 14 1 -0.09 -0.11 0.20 0.01 -0.04 0.17 0.16 0.23 -0.31 15 1 -0.09 -0.12 0.20 -0.07 -0.15 0.30 0.00 0.06 -0.02 16 1 -0.09 -0.11 0.20 0.09 0.09 -0.07 0.07 0.16 -0.14 17 15 0.00 0.00 0.00 -0.11 -0.01 -0.14 -0.02 -0.17 0.04 13 14 15 A A A Frequencies -- 754.6193 820.9154 821.3860 Red. masses -- 3.5814 1.1708 1.1709 Frc consts -- 1.2016 0.4649 0.4654 IR Inten -- 4.2052 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.03 -0.04 0.06 0.05 -0.02 -0.02 2 1 -0.03 -0.19 -0.09 -0.24 -0.20 -0.17 -0.02 0.20 0.08 3 1 0.18 0.22 0.04 -0.09 0.01 -0.16 -0.24 -0.27 -0.07 4 1 0.03 -0.08 -0.08 0.18 0.39 0.02 -0.02 0.18 0.13 5 6 0.18 -0.20 -0.13 -0.01 -0.01 -0.01 -0.05 -0.02 -0.05 6 1 0.22 -0.16 -0.16 -0.03 0.07 0.04 -0.17 0.30 0.24 7 1 0.26 -0.22 -0.20 0.07 -0.05 -0.01 0.31 -0.21 -0.07 8 1 0.14 -0.10 -0.10 0.02 0.01 0.02 0.16 0.03 0.08 9 6 0.03 -0.01 0.09 0.03 0.06 -0.01 -0.03 0.03 0.05 10 1 0.14 -0.04 0.00 0.25 -0.18 0.30 0.21 -0.09 -0.01 11 1 -0.09 0.04 -0.15 -0.14 -0.12 -0.01 -0.26 0.06 -0.32 12 1 0.27 -0.11 0.14 -0.29 -0.05 -0.21 0.21 -0.15 0.05 13 6 0.05 0.13 -0.17 -0.05 -0.02 -0.04 0.03 0.01 0.02 14 1 0.04 -0.02 -0.01 0.11 0.05 0.08 -0.06 -0.01 -0.09 15 1 0.16 0.09 -0.23 -0.03 -0.14 0.32 0.00 0.08 -0.17 16 1 0.17 0.12 -0.31 0.18 0.22 -0.21 -0.13 -0.12 0.15 17 15 -0.14 0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.7195 971.5259 971.5636 Red. masses -- 1.1709 1.3005 1.3004 Frc consts -- 0.4658 0.7232 0.7232 IR Inten -- 0.0001 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.05 0.05 -0.04 0.05 -0.01 -0.07 2 1 0.05 0.23 0.11 0.18 0.07 0.08 0.10 0.30 0.14 3 1 -0.16 -0.22 0.00 0.15 0.11 0.15 -0.17 -0.27 0.00 4 1 -0.06 0.03 0.09 -0.14 -0.34 -0.08 -0.09 -0.01 0.10 5 6 -0.02 -0.06 0.05 -0.02 -0.06 0.05 0.06 0.03 0.05 6 1 0.18 0.02 -0.17 0.16 0.00 -0.14 0.15 -0.25 -0.18 7 1 0.18 -0.06 -0.24 0.13 -0.05 -0.19 -0.25 0.19 0.07 8 1 -0.26 0.35 0.15 -0.22 0.27 0.14 -0.12 -0.03 -0.07 9 6 0.02 0.00 -0.03 0.02 0.08 0.00 -0.05 0.01 0.06 10 1 -0.04 0.00 0.08 0.26 -0.15 0.23 0.10 -0.02 -0.10 11 1 0.09 -0.07 0.16 -0.18 -0.07 -0.08 -0.20 0.10 -0.26 12 1 -0.19 0.07 -0.08 -0.16 -0.07 -0.16 0.27 -0.12 0.13 13 6 -0.04 0.06 0.02 0.05 -0.06 -0.01 -0.06 -0.03 -0.05 14 1 -0.12 -0.29 0.34 0.10 0.22 -0.29 0.11 0.06 0.06 15 1 0.20 0.00 -0.21 -0.16 0.01 0.14 -0.05 -0.15 0.31 16 1 0.13 -0.05 -0.22 -0.12 0.01 0.21 0.15 0.21 -0.20 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 -- 1012.7933 1012.8209 1012.9098 Red. masses -- 1.5955 1.5957 1.5952 Frc consts -- 0.9643 0.9644 0.9643 IR Inten -- 77.6953 77.6756 77.6783 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.04 0.03 0.01 0.04 0.01 -0.05 0.08 2 1 -0.06 0.25 0.07 -0.08 -0.05 -0.04 -0.24 -0.26 -0.17 3 1 -0.27 -0.34 -0.11 0.00 0.06 -0.06 -0.04 0.08 -0.16 4 1 -0.01 0.23 0.18 0.10 0.19 0.02 0.18 0.28 -0.02 5 6 0.04 0.00 -0.01 0.07 0.05 0.05 -0.01 -0.07 0.07 6 1 0.05 -0.11 -0.06 0.12 -0.29 -0.16 0.23 -0.04 -0.21 7 1 -0.05 0.04 0.02 -0.32 0.24 0.11 0.09 -0.01 -0.24 8 1 0.02 -0.09 -0.06 -0.13 -0.09 -0.12 -0.28 0.30 0.14 9 6 0.06 -0.04 -0.06 0.03 0.07 0.03 -0.03 -0.06 0.05 10 1 -0.16 0.05 0.08 0.28 -0.14 0.20 -0.11 0.09 -0.23 11 1 0.25 -0.10 0.30 -0.19 -0.06 -0.10 0.07 0.13 -0.07 12 1 -0.22 0.15 -0.07 -0.04 -0.11 -0.10 0.30 -0.02 0.22 13 6 0.07 -0.06 -0.02 0.06 0.06 0.06 0.02 -0.04 0.02 14 1 0.08 0.22 -0.34 -0.18 -0.14 -0.01 0.02 0.07 -0.11 15 1 -0.17 0.07 0.05 0.09 0.18 -0.39 -0.10 0.01 0.07 16 1 -0.15 -0.01 0.26 -0.14 -0.26 0.16 -0.10 -0.03 0.16 17 15 -0.08 0.04 0.04 -0.05 -0.05 -0.06 0.00 0.07 -0.07 22 23 24 A A A Frequencies -- 1359.9617 1360.0062 1360.4280 Red. masses -- 1.2065 1.2065 1.2062 Frc consts -- 1.3147 1.3148 1.3153 IR Inten -- 20.9975 21.0496 20.9414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.02 -0.04 -0.08 -0.02 0.01 0.02 0.01 2 1 0.12 0.20 0.19 0.13 0.26 0.24 -0.03 -0.08 -0.06 3 1 0.23 0.18 0.05 0.29 0.24 0.03 -0.09 -0.06 -0.02 4 1 0.06 0.29 0.01 0.08 0.37 0.01 -0.01 -0.11 -0.02 5 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 -0.07 0.07 0.05 6 1 0.02 -0.03 -0.06 -0.04 0.09 0.09 0.17 -0.25 -0.36 7 1 0.06 -0.03 -0.01 -0.12 0.04 0.04 0.41 -0.14 -0.18 8 1 0.05 -0.05 0.00 -0.06 0.11 0.03 0.24 -0.40 -0.07 9 6 -0.08 0.03 -0.07 0.02 -0.01 0.02 -0.01 0.01 -0.01 10 1 0.28 -0.29 0.25 -0.08 0.08 -0.08 0.06 -0.04 0.02 11 1 0.25 0.00 0.40 -0.06 0.02 -0.12 0.04 0.01 0.06 12 1 0.45 -0.02 0.15 -0.13 0.02 -0.03 0.06 -0.02 0.02 13 6 0.01 0.01 -0.02 -0.03 -0.04 0.07 -0.03 -0.03 0.06 14 1 0.00 -0.07 0.08 0.06 0.28 -0.25 0.03 0.22 -0.19 15 1 -0.01 -0.03 0.10 0.06 0.06 -0.37 0.07 0.04 -0.29 16 1 -0.08 -0.03 0.06 0.27 0.16 -0.22 0.21 0.10 -0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1387.8149 1453.4102 1453.5858 Red. masses -- 1.1843 1.0491 1.0491 Frc consts -- 1.3439 1.3057 1.3061 IR Inten -- 0.0013 0.0002 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.02 0.00 0.00 -0.01 0.03 -0.02 0.01 2 1 -0.10 -0.20 -0.18 -0.02 -0.02 -0.03 -0.34 0.27 0.01 3 1 -0.22 -0.18 -0.03 0.04 -0.01 0.06 0.05 0.23 -0.27 4 1 -0.06 -0.28 -0.01 -0.05 0.03 0.07 -0.10 -0.21 0.08 5 6 0.04 -0.04 -0.03 0.00 -0.02 0.03 -0.02 -0.01 -0.01 6 1 -0.10 0.16 0.22 0.08 0.30 0.05 0.15 0.10 -0.16 7 1 -0.25 0.09 0.11 -0.12 0.19 -0.37 -0.11 0.00 0.14 8 1 -0.15 0.24 0.05 -0.02 -0.24 -0.12 0.25 0.08 0.16 9 6 -0.05 0.02 -0.04 0.02 -0.01 -0.03 0.01 0.04 0.00 10 1 0.17 -0.17 0.15 -0.23 0.02 0.31 -0.11 0.14 -0.13 11 1 0.15 0.00 0.24 -0.17 -0.13 -0.11 -0.13 -0.29 0.22 12 1 0.27 -0.02 0.09 0.13 0.19 0.15 0.14 -0.35 -0.15 13 6 -0.02 -0.03 0.05 -0.03 0.02 0.00 -0.02 0.00 -0.01 14 1 0.04 0.21 -0.19 0.11 0.21 -0.06 0.15 0.10 0.09 15 1 0.05 0.04 -0.28 0.34 -0.22 0.08 0.14 -0.08 -0.05 16 1 0.20 0.11 -0.17 -0.09 -0.31 -0.04 -0.08 -0.01 0.07 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 -- 1453.6747 1460.9703 1461.1118 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3062 1.3121 1.3123 IR Inten -- 0.0002 0.0005 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.02 -0.02 0.01 0.01 0.00 -0.02 2 1 0.19 0.07 0.16 -0.26 0.22 0.02 -0.17 -0.05 -0.13 3 1 -0.20 0.03 -0.27 0.03 0.19 -0.24 0.17 -0.01 0.20 4 1 0.26 -0.09 -0.34 -0.06 -0.18 0.04 -0.21 0.06 0.27 5 6 0.02 0.02 0.00 0.01 0.02 -0.02 0.02 0.01 0.02 6 1 -0.17 -0.18 0.15 -0.15 -0.31 0.05 -0.13 -0.01 0.18 7 1 0.15 -0.05 -0.05 0.17 -0.16 0.21 0.08 0.06 -0.25 8 1 -0.24 -0.02 -0.14 -0.14 0.14 0.00 -0.26 -0.15 -0.20 9 6 0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.02 0.01 0.02 10 1 -0.17 0.05 0.16 0.14 -0.12 0.06 0.20 -0.02 -0.29 11 1 -0.14 -0.16 -0.01 0.14 0.26 -0.17 0.16 0.11 0.11 12 1 0.12 0.03 0.05 -0.14 0.26 0.10 -0.12 -0.19 -0.14 13 6 -0.02 -0.02 -0.02 -0.02 0.02 0.00 -0.02 -0.01 -0.02 14 1 0.27 0.06 0.26 0.06 0.16 -0.09 0.27 0.11 0.22 15 1 0.07 0.00 -0.20 0.27 -0.18 0.10 0.15 -0.05 -0.16 16 1 -0.12 0.25 0.22 -0.06 -0.29 -0.06 -0.13 0.14 0.19 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 -- 1480.5637 1480.7111 1480.7536 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3446 1.3448 1.3449 IR Inten -- 25.6558 25.6018 25.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 2 1 -0.33 0.07 -0.13 -0.10 0.23 0.10 0.17 -0.16 -0.02 3 1 0.19 0.11 0.07 -0.10 0.16 -0.35 -0.04 -0.14 0.14 4 1 -0.25 -0.05 0.30 0.09 -0.21 -0.16 0.05 0.11 -0.03 5 6 0.00 0.01 0.00 0.00 -0.02 0.02 -0.02 -0.01 -0.01 6 1 0.00 -0.05 -0.03 0.14 0.35 -0.01 0.20 0.10 -0.23 7 1 0.03 -0.03 0.04 -0.17 0.20 -0.31 -0.16 -0.01 0.24 8 1 0.01 0.02 0.02 0.09 -0.22 -0.06 0.34 0.13 0.24 9 6 0.01 -0.01 -0.02 -0.02 -0.02 0.01 0.00 -0.02 0.00 10 1 -0.18 -0.03 0.35 0.22 -0.13 -0.07 0.11 -0.09 0.04 11 1 -0.13 -0.03 -0.19 0.20 0.28 -0.09 0.10 0.20 -0.14 12 1 0.10 0.30 0.20 -0.17 0.14 0.02 -0.13 0.19 0.06 13 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.02 14 1 0.00 -0.15 0.15 -0.05 -0.11 0.06 0.32 0.15 0.24 15 1 -0.25 0.18 -0.16 -0.16 0.10 -0.03 0.22 -0.09 -0.18 16 1 0.04 0.35 0.10 0.03 0.15 0.03 -0.17 0.11 0.22 17 15 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3063.7402 3063.7746 3063.8983 Red. masses -- 1.0331 1.0330 1.0330 Frc consts -- 5.7132 5.7132 5.7136 IR Inten -- 4.8722 4.8840 4.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 2 1 -0.01 -0.01 0.02 -0.02 -0.02 0.04 -0.18 -0.22 0.39 3 1 0.01 -0.01 -0.01 0.03 -0.02 -0.02 0.31 -0.30 -0.23 4 1 -0.02 0.01 -0.02 -0.03 0.01 -0.02 -0.36 0.12 -0.30 5 6 -0.02 0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 6 1 0.31 -0.10 0.26 0.19 -0.06 0.16 0.10 -0.03 0.09 7 1 -0.21 -0.35 -0.12 -0.12 -0.20 -0.07 -0.06 -0.11 -0.04 8 1 0.15 0.20 -0.34 0.09 0.11 -0.19 0.05 0.07 -0.11 9 6 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.01 0.00 0.01 10 1 0.19 0.33 0.11 -0.13 -0.22 -0.07 -0.08 -0.14 -0.05 11 1 0.25 -0.24 -0.19 -0.17 0.16 0.13 -0.11 0.10 0.08 12 1 -0.15 -0.18 0.32 0.10 0.12 -0.21 0.07 0.08 -0.14 13 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.01 -0.02 14 1 0.00 0.00 0.00 0.28 -0.28 -0.21 -0.14 0.14 0.10 15 1 0.00 0.00 0.00 0.22 0.37 0.13 -0.10 -0.18 -0.06 16 1 -0.01 0.00 0.00 -0.34 0.11 -0.27 0.17 -0.05 0.14 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 -- 3065.8854 3157.0449 3157.3278 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7223 6.4935 6.4946 IR Inten -- 0.0080 0.0071 0.0322 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.04 -0.02 0.00 -0.01 -0.01 0.04 2 1 -0.11 -0.14 0.25 0.01 0.00 0.00 0.14 0.17 -0.29 3 1 0.20 -0.19 -0.14 -0.20 0.20 0.15 0.10 -0.10 -0.07 4 1 -0.23 0.08 -0.19 -0.24 0.08 -0.21 -0.15 0.05 -0.12 5 6 0.01 -0.01 -0.01 0.02 0.04 -0.02 -0.03 0.00 -0.04 6 1 -0.21 0.07 -0.17 0.06 -0.01 0.04 0.36 -0.12 0.29 7 1 0.14 0.23 0.08 -0.16 -0.28 -0.10 0.13 0.23 0.07 8 1 -0.10 -0.13 0.23 -0.15 -0.18 0.33 -0.08 -0.09 0.15 9 6 -0.02 0.01 -0.01 -0.03 -0.04 0.02 0.02 -0.02 -0.04 10 1 0.13 0.23 0.08 0.18 0.30 0.11 0.05 0.08 0.02 11 1 0.17 -0.17 -0.13 0.00 -0.02 0.00 -0.24 0.24 0.18 12 1 -0.11 -0.13 0.22 0.14 0.17 -0.31 -0.10 -0.13 0.22 13 6 -0.01 -0.01 0.02 -0.03 0.03 0.00 0.02 0.03 0.03 14 1 0.18 -0.18 -0.13 0.22 -0.21 -0.17 0.13 -0.12 -0.09 15 1 0.14 0.24 0.08 -0.03 -0.04 -0.01 -0.18 -0.32 -0.11 16 1 -0.22 0.07 -0.18 0.22 -0.07 0.19 -0.13 0.05 -0.11 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 -- 3157.4557 3157.7221 3157.8731 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4848 6.4855 IR Inten -- 0.0054 0.0062 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.05 -0.02 -0.01 0.00 -0.02 0.05 2 1 0.03 0.04 -0.07 -0.04 -0.07 0.10 0.15 0.19 -0.32 3 1 0.14 -0.14 -0.10 -0.29 0.28 0.22 0.05 -0.06 -0.03 4 1 0.10 -0.03 0.08 -0.24 0.08 -0.21 -0.24 0.08 -0.19 5 6 0.00 0.03 -0.04 -0.04 -0.02 -0.02 0.01 0.02 -0.01 6 1 0.22 -0.07 0.17 0.27 -0.10 0.23 0.02 0.00 0.01 7 1 -0.08 -0.13 -0.05 0.20 0.35 0.12 -0.10 -0.18 -0.07 8 1 -0.17 -0.20 0.36 0.01 0.02 -0.05 -0.09 -0.11 0.19 9 6 -0.03 -0.01 0.03 -0.01 0.04 0.03 0.02 0.04 -0.01 10 1 0.04 0.08 0.03 -0.18 -0.29 -0.10 -0.18 -0.30 -0.11 11 1 0.15 -0.15 -0.10 0.29 -0.27 -0.21 0.02 -0.01 -0.01 12 1 0.12 0.15 -0.26 0.03 0.05 -0.07 -0.13 -0.16 0.28 13 6 0.05 -0.04 0.00 0.01 0.00 0.00 -0.03 -0.03 -0.03 14 1 -0.32 0.30 0.24 -0.02 0.02 0.02 -0.11 0.09 0.07 15 1 0.05 0.06 0.02 -0.01 -0.02 -0.01 0.23 0.40 0.13 16 1 -0.31 0.10 -0.27 -0.04 0.01 -0.04 0.24 -0.09 0.20 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 -- 3159.5149 3159.5644 3159.7732 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4966 6.4968 6.4978 IR Inten -- 3.7146 3.6362 3.6934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 0.01 0.01 -0.05 0.01 0.01 -0.04 2 1 -0.01 0.00 0.01 -0.17 -0.22 0.37 -0.14 -0.17 0.29 3 1 0.27 -0.27 -0.21 -0.15 0.15 0.10 -0.10 0.10 0.07 4 1 0.33 -0.10 0.28 0.16 -0.05 0.12 0.17 -0.05 0.13 5 6 -0.02 0.00 -0.03 0.02 0.04 -0.02 -0.03 -0.01 -0.03 6 1 0.20 -0.07 0.16 0.04 0.00 0.02 0.27 -0.09 0.23 7 1 0.05 0.09 0.03 -0.17 -0.30 -0.11 0.13 0.24 0.08 8 1 -0.06 -0.07 0.11 -0.15 -0.18 0.33 -0.04 -0.04 0.07 9 6 -0.01 0.03 0.03 0.03 0.04 -0.02 0.01 -0.03 -0.03 10 1 -0.10 -0.17 -0.05 -0.17 -0.28 -0.10 0.14 0.24 0.08 11 1 0.22 -0.21 -0.16 -0.05 0.05 0.03 -0.24 0.22 0.17 12 1 0.04 0.06 -0.09 -0.15 -0.19 0.34 -0.03 -0.05 0.07 13 6 -0.04 0.03 0.00 0.01 0.02 0.02 -0.03 -0.04 -0.03 14 1 0.26 -0.25 -0.20 0.05 -0.05 -0.03 -0.13 0.12 0.09 15 1 -0.02 -0.01 -0.01 -0.12 -0.20 -0.07 0.23 0.39 0.13 16 1 0.29 -0.09 0.25 -0.11 0.04 -0.09 0.20 -0.08 0.17 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 -- 545.41080 545.52659 545.55210 X 0.99924 -0.02707 -0.02790 Y 0.02878 0.99761 0.06287 Z 0.02613 -0.06363 0.99763 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15877 0.15876 Rotational constants (GHZ): 3.30896 3.30826 3.30810 Zero-point vibrational energy 400849.9 (Joules/Mol) 95.80544 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.08 274.46 274.76 276.00 317.77 (Kelvin) 318.06 386.55 387.07 387.10 883.56 1085.30 1085.33 1085.73 1181.11 1181.79 1182.27 1397.81 1397.86 1457.18 1457.22 1457.35 1956.68 1956.74 1957.35 1996.75 2091.13 2091.38 2091.51 2102.01 2102.21 2130.20 2130.41 2130.47 4408.03 4408.08 4408.26 4411.12 4542.28 4542.68 4542.87 4543.25 4543.47 4545.83 4545.90 4546.20 Zero-point correction= 0.152676 (Hartree/Particle) Thermal correction to Energy= 0.161220 Thermal correction to Enthalpy= 0.162164 Thermal correction to Gibbs Free Energy= 0.121110 Sum of electronic and zero-point Energies= -500.674333 Sum of electronic and thermal Energies= -500.665789 Sum of electronic and thermal Enthalpies= -500.664845 Sum of electronic and thermal Free Energies= -500.705899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.167 30.321 86.406 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.390 24.360 20.379 Vibration 1 0.620 1.897 2.609 Vibration 2 0.634 1.853 2.220 Vibration 3 0.634 1.852 2.218 Vibration 4 0.634 1.851 2.210 Vibration 5 0.648 1.809 1.952 Vibration 6 0.648 1.809 1.950 Vibration 7 0.673 1.731 1.605 Vibration 8 0.673 1.730 1.602 Vibration 9 0.673 1.730 1.602 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.196483D-55 -55.706676 -128.269361 Total V=0 0.330455D+15 14.519112 33.431492 Vib (Bot) 0.398831D-68 -68.399212 -157.495005 Vib (Bot) 1 0.130582D+01 0.115884 0.266833 Vib (Bot) 2 0.104887D+01 0.020721 0.047711 Vib (Bot) 3 0.104765D+01 0.020217 0.046550 Vib (Bot) 4 0.104263D+01 0.018130 0.041747 Vib (Bot) 5 0.895284D+00 -0.048039 -0.110614 Vib (Bot) 6 0.894376D+00 -0.048480 -0.111629 Vib (Bot) 7 0.719824D+00 -0.142774 -0.328749 Vib (Bot) 8 0.718735D+00 -0.143431 -0.330262 Vib (Bot) 9 0.718656D+00 -0.143479 -0.330372 Vib (Bot) 10 0.239614D+00 -0.620487 -1.428725 Vib (V=0) 0.670774D+02 1.826576 4.205848 Vib (V=0) 1 0.189827D+01 0.278359 0.640945 Vib (V=0) 2 0.166195D+01 0.220618 0.507991 Vib (V=0) 3 0.166085D+01 0.220330 0.507329 Vib (V=0) 4 0.165632D+01 0.219145 0.504599 Vib (V=0) 5 0.152544D+01 0.183396 0.422285 Vib (V=0) 6 0.152465D+01 0.183170 0.421765 Vib (V=0) 7 0.137644D+01 0.138757 0.319500 Vib (V=0) 8 0.137555D+01 0.138475 0.318851 Vib (V=0) 9 0.137548D+01 0.138454 0.318803 Vib (V=0) 10 0.105445D+01 0.023026 0.053019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144223D+06 5.159034 11.879116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091669 0.000094681 0.000061908 2 1 0.000045408 -0.000049906 0.000005868 3 1 -0.000008530 0.000011609 -0.000002056 4 1 0.000020233 -0.000009641 0.000012439 5 6 -0.000025797 -0.000045913 0.000010106 6 1 -0.000009888 0.000010858 -0.000018651 7 1 -0.000019908 0.000012383 -0.000018143 8 1 -0.000021859 -0.000030370 -0.000010737 9 6 0.000093571 -0.000003850 -0.000018002 10 1 -0.000002175 0.000010250 0.000024357 11 1 -0.000024443 -0.000021919 -0.000023973 12 1 -0.000012006 0.000024969 -0.000003395 13 6 0.000027856 -0.000078537 0.000063898 14 1 -0.000003094 -0.000017049 0.000030490 15 1 -0.000007580 0.000061209 -0.000031901 16 1 0.000003315 0.000039055 0.000016353 17 15 0.000036566 -0.000007827 -0.000098561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098561 RMS 0.000038275 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 --- 0.00092 0.00145 0.00146 0.00147 0.00414 Eigenvalues --- 0.00415 0.00711 0.00713 0.00714 0.03864 Eigenvalues --- 0.03868 0.03869 0.03917 0.05225 0.05227 Eigenvalues --- 0.05229 0.06182 0.06183 0.09885 0.09886 Eigenvalues --- 0.09887 0.10169 0.10170 0.10171 0.11144 Eigenvalues --- 0.11144 0.15981 0.15982 0.15986 0.20328 Eigenvalues --- 0.35735 0.35742 0.35745 0.56641 0.64929 Eigenvalues --- 0.64932 0.64944 0.72713 0.72730 0.72741 Eigenvalues --- 0.83511 0.83517 0.83530 0.86509 0.86527 Angle between quadratic step and forces= 77.52 degrees. Linear search not attempted -- first point. TrRot= 0.000050 0.000036 -0.000048 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.66000 -0.00009 0.00000 -0.00049 -0.00044 1.65956 Y1 -2.84499 0.00009 0.00000 0.00002 0.00006 -2.84493 Z1 -0.96701 0.00006 0.00000 0.00038 0.00032 -0.96669 X2 2.43807 0.00005 0.00000 -0.00330 -0.00322 2.43485 Y2 -3.80224 -0.00005 0.00000 -0.00259 -0.00254 -3.80478 Z2 0.69016 0.00001 0.00000 0.00035 0.00028 0.69044 X3 0.35915 -0.00001 0.00000 -0.00025 -0.00019 0.35895 Y3 -4.12537 0.00001 0.00000 0.00204 0.00208 -4.12328 Z3 -1.93489 0.00000 0.00000 -0.00267 -0.00272 -1.93761 X4 3.20397 0.00002 0.00000 0.00198 0.00202 3.20599 Y4 -2.35729 -0.00001 0.00000 -0.00066 -0.00060 -2.35789 Z4 -2.25021 0.00001 0.00000 0.00304 0.00296 -2.24725 X5 2.18193 -0.00003 0.00000 -0.00051 -0.00045 2.18148 Y5 2.10634 -0.00005 0.00000 0.00012 0.00017 2.10651 Z5 1.60829 0.00001 0.00000 -0.00011 -0.00018 1.60811 X6 3.73040 -0.00001 0.00000 -0.00117 -0.00113 3.72927 Y6 2.61805 0.00001 0.00000 0.00189 0.00194 2.61999 Z6 0.33992 -0.00002 0.00000 -0.00025 -0.00033 0.33959 X7 1.19762 -0.00002 0.00000 -0.00153 -0.00148 1.19614 Y7 3.82488 0.00001 0.00000 -0.00074 -0.00070 3.82418 Z7 2.19650 -0.00002 0.00000 0.00086 0.00080 2.19730 X8 2.96126 -0.00002 0.00000 0.00002 0.00010 2.96136 Y8 1.17259 -0.00003 0.00000 -0.00085 -0.00080 1.17180 Z8 3.27841 -0.00001 0.00000 -0.00093 -0.00100 3.27741 X9 -2.56176 0.00009 0.00000 0.00099 0.00106 -2.56070 Y9 -0.83631 0.00000 0.00000 0.00010 0.00013 -0.83618 Z9 2.12679 -0.00002 0.00000 0.00000 -0.00002 2.12676 X10 -3.57029 0.00000 0.00000 0.00106 0.00113 -3.56916 Y10 0.86714 0.00001 0.00000 -0.00002 0.00000 0.86713 Z10 2.71787 0.00002 0.00000 0.00069 0.00067 2.71854 X11 -3.88410 -0.00002 0.00000 0.00061 0.00068 -3.88342 Y11 -2.10400 -0.00002 0.00000 -0.00002 0.00000 -2.10400 Z11 1.17162 -0.00002 0.00000 0.00044 0.00043 1.17205 X12 -1.80707 -0.00001 0.00000 0.00147 0.00156 -1.80551 Y12 -1.78672 0.00002 0.00000 0.00036 0.00039 -1.78633 Z12 3.79885 0.00000 0.00000 -0.00012 -0.00015 3.79870 X13 -1.28008 0.00003 0.00000 0.00005 0.00007 -1.28001 Y13 1.57505 -0.00008 0.00000 -0.00019 -0.00016 1.57488 Z13 -2.76838 0.00006 0.00000 -0.00003 -0.00007 -2.76845 X14 -2.59568 0.00000 0.00000 -0.00020 -0.00018 -2.59586 Y14 0.31920 -0.00002 0.00000 -0.00055 -0.00053 0.31867 Z14 -3.74844 0.00003 0.00000 0.00078 0.00075 -3.74769 X15 -2.28294 -0.00001 0.00000 0.00030 0.00031 -2.28262 Y15 3.28976 0.00006 0.00000 0.00041 0.00044 3.29019 Z15 -2.20098 -0.00003 0.00000 -0.00091 -0.00094 -2.20192 X16 0.25047 0.00000 0.00000 -0.00017 -0.00017 0.25030 Y16 2.08510 0.00004 0.00000 -0.00013 -0.00009 2.08501 Z16 -4.05897 0.00002 0.00000 -0.00030 -0.00035 -4.05932 X17 -0.00010 0.00004 0.00000 0.00028 0.00033 0.00023 Y17 -0.00011 -0.00001 0.00000 0.00019 0.00023 0.00012 Z17 0.00014 -0.00010 0.00000 -0.00041 -0.00045 -0.00032 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 18 minutes 11.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 17:09:39 2014.