Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89338/Gau-22350.inp" -scrdir="/home/scan-user-1/run/89338/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22351. 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.6644069.cx1b/rwf -------------------------------------------------------------------- # 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; ------------ pcation_freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.3244 0.03139 -1.24266 H -0.93407 -0.29146 -2.21152 H -2.13291 -0.64059 -0.94259 H -1.72135 1.04554 -1.33865 C -0.66158 0.53838 1.60363 C 1.33598 1.11971 -0.51053 H 0.12989 0.52213 2.3577 H -1.05493 1.5552 1.52203 H -1.4669 -0.13083 1.91811 H 0.95266 2.13941 -0.60303 H 2.1376 1.10664 0.23279 H 1.73996 0.8022 -1.47556 C 0.64999 -1.68949 0.14958 H 1.44816 -1.71694 0.89621 H -0.14856 -2.37013 0.45673 H 1.0504 -2.02121 -0.81215 P 0.00001 0. -0.00001 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 -1.324398 0.031394 -1.242657 2 1 0 -0.934072 -0.291457 -2.211522 3 1 0 -2.132911 -0.640592 -0.942591 4 1 0 -1.721354 1.045544 -1.338652 5 6 0 -0.661584 0.538384 1.603630 6 6 0 1.335984 1.119707 -0.510533 7 1 0 0.129885 0.522132 2.357697 8 1 0 -1.054930 1.555201 1.522032 9 1 0 -1.466901 -0.130832 1.918111 10 1 0 0.952657 2.139412 -0.603030 11 1 0 2.137597 1.106641 0.232793 12 1 0 1.739963 0.802199 -1.475563 13 6 0 0.649990 -1.689485 0.149577 14 1 0 1.448163 -1.716938 0.896205 15 1 0 -0.148557 -2.370131 0.456729 16 1 0 1.050398 -2.021206 -0.812152 17 15 0 0.000007 0.000002 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093297 1.780252 0.000000 4 H 1.093293 1.780249 1.780252 0.000000 5 C 2.966094 3.913856 3.168285 3.168177 0.000000 6 C 2.966153 3.168265 3.913893 3.168374 2.966125 7 H 3.913861 4.761480 4.167022 4.167018 1.093300 8 H 3.168297 4.167035 3.472451 2.981172 1.093296 9 H 3.168135 4.166962 2.981114 3.472047 1.093290 10 H 3.168255 3.472192 4.167068 2.981279 3.168345 11 H 3.913888 4.167074 4.761469 4.167094 3.168205 12 H 3.168390 2.981305 4.167116 3.472561 3.913880 13 C 2.966134 3.168363 3.168209 3.913883 2.966125 14 H 3.913884 4.167134 4.166987 4.761484 3.168274 15 H 3.168255 3.472389 2.981118 4.167004 3.168286 16 H 3.168305 2.981340 3.472257 4.167105 3.913871 17 P 1.816371 2.418312 2.418296 2.418306 1.816376 6 7 8 9 10 6 C 0.000000 7 H 3.168361 0.000000 8 H 3.168193 1.780268 0.000000 9 H 3.913863 1.780259 1.780254 0.000000 10 H 1.093295 3.472528 2.981207 4.167064 0.000000 11 H 1.093292 2.981237 3.472113 4.167018 1.780252 12 H 1.093295 4.167094 4.167015 4.761465 1.780254 13 C 2.966124 3.168210 3.913869 3.168334 3.913883 14 H 3.168288 2.981149 4.167017 3.472409 4.167093 15 H 3.913876 3.472232 4.167087 2.981296 4.761485 16 H 3.168259 4.166996 4.761461 4.167091 4.167017 17 P 1.816372 2.418321 2.418295 2.418290 2.418315 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168315 3.168219 0.000000 14 H 2.981280 3.472245 1.093292 0.000000 15 H 4.167084 4.167006 1.093297 1.780257 0.000000 16 H 3.472368 2.981146 1.093292 1.780247 1.780253 17 P 2.418292 2.418309 1.816376 2.418314 2.418308 16 17 16 H 0.000000 17 P 2.418300 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 -1.322715 0.043363 -1.244088 2 1 0 -0.933235 -0.278877 -2.213497 3 1 0 -2.135686 -0.624576 -0.947045 4 1 0 -1.713332 1.060221 -1.337398 5 6 0 -0.660160 0.537468 1.604524 6 6 0 1.343425 1.113064 -0.505509 7 1 0 0.130305 0.514028 2.359454 8 1 0 -1.047168 1.556927 1.525624 9 1 0 -1.469935 -0.127764 1.915994 10 1 0 0.966466 2.135383 -0.595287 11 1 0 2.144066 1.092781 0.238702 12 1 0 1.746586 0.796071 -1.471050 13 6 0 0.639443 -1.693896 0.145091 14 1 0 1.436552 -1.728555 0.892555 15 1 0 -0.163624 -2.370577 0.449204 16 1 0 1.038942 -2.025090 -0.817198 17 15 0 0.000007 0.000002 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090868 3.3090443 3.3090060 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 262.6812794331 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) = -500.827011817 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10546375D+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 2.19D+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 3.40D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.98D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.23D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.17D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.94D-12 4.42D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09569 Alpha virt. eigenvalues -- 1.09570 1.09571 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30725 1.50577 1.50578 Alpha virt. eigenvalues -- 1.50579 1.75112 1.85231 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87433 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88007 1.93272 1.93272 1.93272 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41965 2.47508 2.47509 2.47509 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65367 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67388 2.95828 3.00654 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22459 3.22459 3.22460 3.24334 Alpha virt. eigenvalues -- 3.24334 3.25158 3.25158 3.25158 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377515 0.377513 0.377514 -0.032269 -0.032265 2 H 0.377515 0.484057 -0.016361 -0.016360 0.001668 -0.001795 3 H 0.377513 -0.016361 0.484059 -0.016361 -0.001795 0.001668 4 H 0.377514 -0.016360 -0.016361 0.484055 -0.001795 -0.001795 5 C -0.032269 0.001668 -0.001795 -0.001795 5.135745 -0.032266 6 C -0.032265 -0.001795 0.001668 -0.001795 -0.032266 5.135748 7 H 0.001668 -0.000029 0.000006 0.000006 0.377513 -0.001795 8 H -0.001795 0.000006 -0.000137 0.000785 0.377513 -0.001795 9 H -0.001796 0.000006 0.000785 -0.000137 0.377514 0.001668 10 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.377514 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.377514 12 H -0.001795 0.000785 0.000006 -0.000137 0.001668 0.377513 13 C -0.032266 -0.001794 -0.001796 0.001668 -0.032268 -0.032267 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.001795 15 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.001668 16 H -0.001795 0.000785 -0.000137 0.000006 0.001668 -0.001795 17 P 0.345291 -0.021435 -0.021434 -0.021434 0.345294 0.345292 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.001796 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000137 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000137 0.000785 0.000006 -0.000137 5 C 0.377513 0.377513 0.377514 -0.001795 -0.001796 0.001668 6 C -0.001795 -0.001795 0.001668 0.377514 0.377514 0.377513 7 H 0.484054 -0.016359 -0.016360 -0.000137 0.000785 0.000006 8 H -0.016359 0.484058 -0.016360 0.000785 -0.000137 0.000006 9 H -0.016360 -0.016360 0.484056 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484053 -0.016360 -0.016360 11 H 0.000785 -0.000137 0.000006 -0.016360 0.484054 -0.016361 12 H 0.000006 0.000006 -0.000029 -0.016360 -0.016361 0.484056 13 C -0.001795 0.001668 -0.001795 0.001668 -0.001795 -0.001795 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000785 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000785 17 P -0.021434 -0.021436 -0.021435 -0.021434 -0.021433 -0.021435 13 14 15 16 17 1 C -0.032266 0.001668 -0.001795 -0.001795 0.345291 2 H -0.001794 0.000006 -0.000137 0.000785 -0.021435 3 H -0.001796 0.000006 0.000785 -0.000137 -0.021434 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021434 5 C -0.032268 -0.001795 -0.001795 0.001668 0.345294 6 C -0.032267 -0.001795 0.001668 -0.001795 0.345292 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021434 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021436 9 H -0.001795 -0.000137 0.000785 0.000006 -0.021435 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021434 11 H -0.001795 0.000785 0.000006 -0.000137 -0.021433 12 H -0.001795 -0.000137 0.000006 0.000785 -0.021435 13 C 5.135745 0.377514 0.377513 0.377514 0.345293 14 H 0.377514 0.484053 -0.016360 -0.016360 -0.021433 15 H 0.377513 -0.016360 0.484057 -0.016360 -0.021434 16 H 0.377514 -0.016360 -0.016360 0.484057 -0.021435 17 P 0.345293 -0.021433 -0.021434 -0.021435 13.150614 Mulliken charges: 1 1 C -0.511009 2 H 0.193217 3 H 0.193216 4 H 0.193218 5 C -0.511011 6 C -0.511017 7 H 0.193219 8 H 0.193217 9 H 0.193218 10 H 0.193221 11 H 0.193220 12 H 0.193219 13 C -0.511012 14 H 0.193220 15 H 0.193218 16 H 0.193218 17 P 0.725430 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068643 5 C 0.068643 6 C 0.068643 13 C 0.068642 17 P 0.725430 APT charges: 1 1 C -0.269676 2 H 0.068830 3 H 0.068822 4 H 0.068825 5 C -0.269676 6 C -0.269687 7 H 0.068825 8 H 0.068821 9 H 0.068826 10 H 0.068828 11 H 0.068829 12 H 0.068830 13 C -0.269673 14 H 0.068826 15 H 0.068823 16 H 0.068824 17 P 1.252803 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063198 5 C -0.063204 6 C -0.063200 13 C -0.063200 17 P 1.252803 Electronic spatial extent (au): = 603.1046 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= -31.2638 YY= -31.2640 ZZ= -31.2643 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0002 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0361 YYY= -1.4303 ZZZ= 0.8942 XYY= 1.4220 XXY= 0.6994 XXZ= -1.0027 XZZ= -1.4575 YZZ= 0.7310 YYZ= 0.1079 XYZ= -0.6070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.3631 YYYY= -234.5904 ZZZZ= -236.4482 XXXY= 4.8928 XXXZ= 3.0061 YYYX= -3.3200 YYYZ= -2.8204 ZZZX= -0.8584 ZZZY= 4.8600 XXYY= -77.5748 XXZZ= -75.7124 YYZZ= -83.4793 XXYZ= -2.0407 YYXZ= -2.1468 ZZXY= -1.5726 N-N= 2.626812794331D+02 E-N=-1.693579687239D+03 KE= 4.978542692763D+02 Exact polarizability: 60.519 0.000 60.519 0.000 0.000 60.518 Approx polarizability: 83.290 0.000 83.290 0.000 0.000 83.289 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 --- -5.9835 -0.0040 -0.0028 -0.0015 3.6796 6.9200 Low frequencies --- 155.9685 191.5411 191.5626 Diagonal vibrational polarizability: 3.5378967 3.5382418 3.5384678 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 -- 155.9661 191.5409 191.5625 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0144 0.0222 0.0222 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 0.01 0.01 -0.01 0.00 0.02 0.00 2 1 0.07 0.27 -0.06 -0.05 -0.29 0.06 0.07 0.30 -0.07 3 1 0.13 -0.22 -0.14 -0.13 0.25 0.13 0.12 -0.20 -0.16 4 1 -0.19 -0.06 0.20 0.23 0.07 -0.24 -0.18 -0.03 0.21 5 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.02 0.01 7 1 -0.07 -0.27 0.06 0.00 0.10 -0.02 0.12 0.46 -0.11 8 1 0.26 0.10 0.07 -0.14 -0.06 -0.03 -0.42 -0.16 -0.12 9 1 -0.19 0.17 -0.14 0.07 -0.10 0.04 0.32 -0.27 0.23 10 1 -0.06 -0.05 -0.27 0.00 0.01 0.06 0.01 -0.03 -0.10 11 1 -0.13 0.21 0.14 0.00 -0.02 0.02 -0.04 0.05 0.07 12 1 0.19 -0.17 0.13 0.00 0.04 0.01 0.09 -0.09 0.06 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 14 1 0.20 0.06 -0.21 0.32 0.09 -0.34 0.03 -0.01 -0.06 15 1 0.07 0.05 0.28 0.11 0.07 0.44 -0.02 0.02 0.07 16 1 -0.26 -0.11 -0.07 -0.41 -0.16 -0.13 -0.10 -0.04 -0.02 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 -- 192.2757 221.0932 221.1635 Red. masses -- 1.0255 2.3353 2.3356 Frc consts -- 0.0223 0.0673 0.0673 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.08 -0.13 0.08 0.09 -0.11 -0.10 2 1 0.09 0.22 -0.06 -0.16 -0.19 0.07 0.24 -0.16 -0.02 3 1 0.12 -0.21 -0.14 0.01 -0.18 0.23 0.11 -0.16 -0.15 4 1 -0.17 -0.07 0.16 -0.19 -0.18 0.04 0.02 -0.15 -0.23 5 6 -0.01 0.02 -0.01 -0.02 0.16 -0.06 0.16 0.04 0.05 6 6 0.00 0.00 0.00 0.08 -0.02 0.15 -0.09 0.14 0.07 7 1 -0.04 -0.04 0.01 -0.05 0.24 -0.03 0.28 0.01 -0.07 8 1 0.05 0.04 -0.01 0.04 0.17 -0.24 0.22 0.07 0.09 9 1 -0.06 0.06 -0.04 -0.07 0.26 0.00 0.17 0.10 0.19 10 1 0.12 0.08 0.46 0.16 0.01 0.20 -0.24 0.09 0.14 11 1 0.22 -0.37 -0.24 -0.02 -0.14 0.26 -0.11 0.21 0.09 12 1 -0.32 0.28 -0.23 0.18 0.03 0.18 -0.02 0.27 0.05 13 6 0.00 0.00 0.02 0.02 -0.01 -0.17 -0.16 -0.06 -0.02 14 1 0.10 0.04 -0.08 0.08 -0.10 -0.23 -0.18 -0.21 -0.01 15 1 0.03 0.03 0.18 0.06 -0.07 -0.23 -0.28 0.06 -0.04 16 1 -0.14 -0.07 -0.01 -0.03 0.15 -0.25 -0.22 -0.11 -0.03 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 -- 268.9089 268.9612 269.1809 Red. masses -- 2.4721 2.4720 2.4729 Frc consts -- 0.1053 0.1054 0.1056 IR Inten -- 1.7659 1.7664 1.7683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.11 0.13 0.04 -0.07 0.00 0.13 0.07 2 1 -0.05 0.10 -0.11 0.34 0.07 0.01 -0.16 0.23 -0.02 3 1 -0.14 0.10 -0.19 0.02 0.07 -0.30 -0.09 0.23 0.05 4 1 0.01 0.10 -0.05 0.21 0.07 -0.12 0.15 0.21 0.28 5 6 0.15 0.03 0.01 -0.03 0.12 0.09 -0.02 0.09 -0.12 6 6 -0.03 -0.07 0.13 -0.10 -0.09 -0.07 -0.11 0.10 0.03 7 1 0.32 -0.01 -0.18 -0.01 0.17 0.07 -0.09 0.21 -0.03 8 1 0.23 0.07 0.05 0.04 0.13 -0.05 0.04 0.10 -0.36 9 1 0.16 0.12 0.23 -0.06 0.21 0.18 -0.09 0.20 -0.07 10 1 0.05 -0.03 0.19 -0.09 -0.09 -0.15 -0.36 0.02 0.11 11 1 -0.14 -0.19 0.25 0.01 -0.01 -0.18 -0.09 0.25 0.01 12 1 0.11 0.02 0.16 -0.23 -0.20 -0.09 -0.05 0.28 -0.01 13 6 0.12 0.05 0.08 0.08 -0.01 -0.12 0.03 -0.14 0.03 14 1 0.11 0.33 0.11 0.16 -0.06 -0.21 0.02 -0.13 0.05 15 1 0.27 -0.09 0.15 0.20 -0.18 -0.20 0.00 -0.10 0.05 16 1 0.23 0.02 0.14 0.04 0.24 -0.23 0.04 -0.18 0.05 17 15 -0.10 -0.05 -0.06 -0.05 -0.04 0.11 0.06 -0.11 -0.01 10 11 12 A A A Frequencies -- 614.4335 754.8607 754.9412 Red. masses -- 3.9109 3.5791 3.5785 Frc consts -- 0.8699 1.2016 1.2016 IR Inten -- 0.0000 4.2031 4.2015 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.18 0.20 -0.03 0.20 -0.12 -0.02 -0.05 2 1 0.18 0.00 0.17 0.20 0.04 0.17 0.07 0.05 -0.01 3 1 0.18 0.00 0.17 0.12 0.03 0.12 -0.25 0.03 -0.30 4 1 0.18 -0.01 0.17 0.32 0.02 0.28 0.03 0.03 -0.07 5 6 0.09 -0.08 -0.23 -0.09 0.02 0.09 0.08 -0.10 -0.18 6 6 -0.19 -0.16 0.07 0.15 0.13 -0.10 0.19 0.14 -0.04 7 1 0.09 -0.07 -0.22 0.09 0.01 -0.09 0.07 0.01 -0.17 8 1 0.09 -0.08 -0.22 0.04 0.07 0.12 0.16 -0.08 -0.39 9 1 0.09 -0.07 -0.22 -0.07 0.12 0.34 0.01 0.03 -0.07 10 1 -0.18 -0.16 0.07 0.19 0.16 0.00 0.11 0.11 -0.11 11 1 -0.19 -0.15 0.07 0.02 0.03 0.04 0.31 0.27 -0.16 12 1 -0.18 -0.15 0.07 0.32 0.24 -0.06 0.06 0.09 -0.08 13 6 -0.09 0.24 -0.02 -0.06 0.03 -0.03 -0.07 0.13 0.03 14 1 -0.09 0.23 -0.02 -0.07 0.33 0.00 0.02 0.09 -0.07 15 1 -0.08 0.23 -0.02 0.09 -0.10 0.07 0.03 -0.03 -0.06 16 1 -0.09 0.23 -0.02 0.09 -0.01 0.04 -0.11 0.38 -0.07 17 15 0.00 0.00 0.00 -0.12 -0.08 -0.09 -0.05 -0.09 0.14 13 14 15 A A A Frequencies -- 755.0014 821.6138 821.7065 Red. masses -- 3.5807 1.1709 1.1709 Frc consts -- 1.2026 0.4657 0.4658 IR Inten -- 4.2131 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.10 0.05 0.03 -0.05 0.00 -0.03 0.00 2 1 -0.27 0.06 -0.22 -0.31 -0.08 -0.15 -0.02 0.06 -0.04 3 1 -0.12 0.07 -0.03 0.24 -0.03 0.36 -0.10 0.06 -0.08 4 1 0.05 0.03 0.12 -0.19 -0.05 0.05 0.14 0.04 0.11 5 6 -0.06 0.04 0.21 -0.06 -0.02 -0.02 -0.02 -0.05 0.01 6 6 0.00 -0.06 0.00 0.03 0.00 0.07 -0.04 0.06 0.02 7 1 -0.16 0.16 0.32 0.20 -0.03 -0.27 0.05 0.11 -0.06 8 1 -0.04 0.03 -0.01 0.13 0.05 0.03 0.16 0.00 -0.24 9 1 -0.13 0.12 0.19 -0.02 0.11 0.33 -0.11 0.17 0.25 10 1 -0.27 -0.15 0.11 -0.12 -0.07 -0.14 0.38 0.19 -0.16 11 1 -0.01 0.10 0.01 0.29 0.24 -0.22 -0.01 -0.22 -0.02 12 1 0.06 0.15 -0.04 -0.31 -0.17 -0.02 -0.13 -0.30 0.09 13 6 -0.08 0.27 -0.04 -0.02 -0.01 -0.01 0.06 0.02 -0.03 14 1 -0.13 0.25 0.01 0.00 0.11 -0.01 -0.07 -0.20 0.10 15 1 -0.16 0.39 -0.01 0.06 -0.08 0.03 -0.24 0.38 0.01 16 1 -0.09 0.16 0.00 0.04 0.01 0.01 -0.05 -0.30 0.04 17 15 0.12 -0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.8680 971.8210 971.8641 Red. masses -- 1.1709 1.3003 1.3003 Frc consts -- 0.4660 0.7235 0.7236 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.03 0.05 0.02 -0.06 -0.01 0.08 0.02 2 1 -0.25 0.14 -0.19 -0.27 -0.05 -0.16 0.15 -0.12 0.15 3 1 -0.13 0.14 0.01 0.19 0.00 0.29 0.16 -0.12 0.06 4 1 0.25 0.07 0.33 -0.12 -0.03 0.08 -0.26 -0.05 -0.27 5 6 -0.04 0.04 -0.03 0.05 -0.05 0.04 -0.06 -0.06 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.04 -0.04 0.01 -0.05 -0.06 7 1 0.15 -0.19 -0.23 -0.14 0.17 0.23 0.13 0.04 -0.20 8 1 -0.06 0.06 0.37 0.06 -0.07 -0.33 0.17 0.02 -0.12 9 1 0.11 -0.11 0.03 -0.10 0.09 -0.04 -0.09 0.15 0.33 10 1 0.05 0.03 0.02 0.28 0.16 -0.01 -0.15 -0.09 0.17 11 1 -0.06 -0.06 0.04 -0.20 -0.26 0.11 -0.16 -0.01 0.13 12 1 0.05 0.02 0.01 0.11 -0.06 0.06 0.26 0.27 -0.06 13 6 0.02 0.01 0.07 -0.05 -0.01 0.06 0.06 0.03 0.05 14 1 0.14 -0.39 -0.08 0.10 0.00 -0.10 0.09 -0.37 0.00 15 1 -0.06 0.01 -0.17 0.13 -0.28 -0.06 -0.13 0.17 -0.12 16 1 -0.20 0.30 -0.13 -0.05 0.34 -0.06 -0.16 0.10 -0.07 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 -- 1012.9618 1012.9729 1013.0014 Red. masses -- 1.5955 1.5956 1.5950 Frc consts -- 0.9646 0.9647 0.9643 IR Inten -- 77.7078 77.7206 77.7090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 0.06 0.01 -0.03 -0.01 0.10 0.01 2 1 0.28 0.04 0.17 -0.19 -0.05 -0.11 0.14 -0.18 0.16 3 1 -0.12 -0.03 -0.22 0.17 0.01 0.26 0.22 -0.16 0.09 4 1 0.12 0.03 -0.09 -0.06 -0.02 0.12 -0.31 -0.06 -0.31 5 6 0.02 -0.03 0.05 0.09 0.02 0.02 0.00 0.09 -0.01 6 6 0.02 0.00 0.09 0.06 -0.02 0.02 -0.04 0.08 0.02 7 1 -0.10 0.14 0.17 -0.21 0.05 0.32 -0.01 -0.18 -0.01 8 1 0.03 -0.04 -0.18 -0.14 -0.08 -0.12 -0.18 0.05 0.36 9 1 -0.09 0.10 0.03 0.01 -0.07 -0.36 0.15 -0.18 -0.18 10 1 -0.09 -0.06 -0.16 -0.17 -0.10 0.00 0.32 0.19 -0.16 11 1 0.26 0.17 -0.18 0.15 0.22 -0.08 0.04 -0.17 -0.06 12 1 -0.33 -0.18 0.00 -0.04 0.11 -0.07 -0.11 -0.25 0.09 13 6 -0.01 0.00 0.10 0.10 0.03 0.00 0.01 0.04 0.02 14 1 0.17 -0.26 -0.11 -0.01 -0.34 0.09 0.02 -0.08 0.00 15 1 0.03 -0.17 -0.17 -0.21 0.34 -0.07 -0.07 0.10 -0.06 16 1 -0.16 0.37 -0.10 -0.13 -0.17 -0.02 -0.09 0.09 -0.04 17 15 0.00 0.01 -0.09 -0.09 -0.01 0.00 0.01 -0.09 -0.01 22 23 24 A A A Frequencies -- 1360.4449 1360.4872 1360.5893 Red. masses -- 1.2065 1.2064 1.2063 Frc consts -- 1.3156 1.3156 1.3157 IR Inten -- 21.0584 21.0576 21.0326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.06 -0.04 0.00 -0.05 0.03 0.00 0.02 2 1 0.36 -0.04 0.13 0.25 -0.05 0.10 -0.12 0.03 -0.06 3 1 0.18 -0.11 0.33 0.13 -0.07 0.24 -0.07 0.06 -0.11 4 1 0.25 0.14 0.26 0.16 0.10 0.21 -0.09 -0.06 -0.09 5 6 0.00 0.00 0.00 0.03 -0.03 -0.09 0.02 -0.02 -0.06 6 6 -0.07 -0.06 0.03 0.04 0.04 -0.02 -0.01 -0.01 0.00 7 1 -0.01 0.02 0.01 -0.29 0.12 0.27 -0.18 0.10 0.18 8 1 0.02 0.01 0.02 -0.10 -0.03 0.40 -0.07 -0.03 0.27 9 1 0.00 0.00 0.02 -0.02 0.23 0.34 -0.03 0.17 0.22 10 1 0.39 0.11 -0.10 -0.23 -0.06 0.09 0.06 0.01 -0.01 11 1 0.20 0.28 -0.24 -0.13 -0.16 0.15 0.02 0.06 -0.02 12 1 0.27 0.32 0.04 -0.15 -0.21 -0.02 0.03 0.06 -0.01 13 6 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.04 -0.10 0.01 14 1 0.00 0.05 0.00 -0.01 -0.12 -0.01 -0.04 0.46 0.10 15 1 -0.03 0.04 0.01 0.09 -0.09 0.02 -0.32 0.35 0.02 16 1 0.01 0.05 -0.02 0.03 -0.11 0.05 -0.11 0.41 -0.22 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 -- 1388.0934 1453.5943 1453.6187 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3446 1.3060 1.3061 IR Inten -- 0.0000 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.01 -0.02 -0.01 0.00 -0.03 0.00 2 1 0.26 -0.04 0.10 0.14 0.13 0.00 0.14 0.34 -0.07 3 1 0.13 -0.08 0.24 -0.11 0.20 0.14 -0.06 0.16 0.25 4 1 0.18 0.10 0.20 -0.15 -0.07 -0.01 -0.05 -0.06 -0.20 5 6 -0.02 0.02 0.06 -0.01 0.03 -0.01 -0.01 -0.01 0.00 6 6 0.05 0.04 -0.02 0.01 -0.02 -0.01 -0.02 0.03 -0.01 7 1 0.20 -0.09 -0.19 -0.17 -0.33 0.15 -0.01 0.10 0.01 8 1 0.07 0.02 -0.28 0.05 0.03 -0.22 0.11 0.04 0.05 9 1 0.02 -0.16 -0.23 0.25 -0.15 0.27 0.03 -0.06 -0.03 10 1 -0.27 -0.07 0.07 0.13 0.04 0.11 -0.18 -0.03 0.13 11 1 -0.14 -0.19 0.17 -0.10 0.19 0.11 0.19 -0.14 -0.24 12 1 -0.18 -0.22 -0.02 -0.14 -0.03 -0.06 0.30 -0.18 0.19 13 6 0.02 -0.06 0.01 -0.01 0.00 0.04 0.03 0.01 0.01 14 1 -0.02 0.28 0.06 0.25 0.19 -0.23 -0.17 0.14 0.22 15 1 -0.20 0.21 0.01 -0.16 0.00 -0.38 0.10 -0.17 -0.20 16 1 -0.06 0.25 -0.13 0.02 -0.20 0.11 -0.40 -0.15 -0.12 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 -- 1453.6995 1461.1445 1461.1535 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3062 1.3123 1.3124 IR Inten -- 0.0002 0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.00 0.03 0.00 -0.02 0.00 0.02 2 1 -0.13 0.21 -0.10 -0.11 -0.33 0.07 -0.16 0.08 -0.07 3 1 0.17 -0.23 0.04 0.03 -0.12 -0.24 0.18 -0.25 -0.04 4 1 0.29 0.09 -0.29 0.02 0.04 0.21 0.27 0.09 -0.19 5 6 0.03 0.01 0.01 -0.01 -0.03 0.00 -0.02 0.01 -0.01 6 6 -0.01 -0.01 -0.03 0.00 -0.01 -0.03 0.02 -0.02 0.00 7 1 0.09 -0.25 -0.07 0.07 0.35 -0.06 -0.15 0.01 0.13 8 1 -0.39 -0.15 -0.10 0.17 0.06 0.20 0.28 0.12 -0.04 9 1 -0.15 0.24 0.04 -0.08 -0.02 -0.20 0.22 -0.24 0.10 10 1 0.10 0.07 0.39 0.11 0.07 0.34 0.16 0.03 -0.10 11 1 -0.02 0.28 -0.01 -0.03 0.27 0.02 -0.17 0.14 0.21 12 1 0.02 -0.26 0.07 -0.02 -0.22 0.04 -0.26 0.14 -0.16 13 6 0.00 0.00 0.00 0.01 0.01 0.03 0.03 0.01 -0.01 14 1 0.00 -0.01 0.00 0.08 0.20 -0.06 -0.23 0.00 0.26 15 1 0.00 0.01 0.02 -0.06 -0.08 -0.35 0.15 -0.13 0.04 16 1 0.02 0.01 0.00 -0.17 -0.21 0.02 -0.28 0.00 -0.13 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 -- 1480.7094 1480.7161 1480.7629 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3448 1.3448 1.3449 IR Inten -- 25.6255 25.6194 25.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.01 -0.02 0.01 -0.03 -0.01 2 1 -0.08 -0.17 0.03 0.10 -0.30 0.12 0.21 0.24 -0.01 3 1 0.01 -0.06 -0.14 -0.15 0.16 -0.12 -0.15 0.28 0.23 4 1 0.01 0.02 0.10 -0.25 -0.06 0.33 -0.22 -0.11 -0.07 5 6 -0.02 0.02 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.01 6 6 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.02 7 1 -0.19 -0.10 0.17 0.02 -0.31 -0.02 0.06 0.27 -0.05 8 1 0.26 0.11 -0.13 -0.26 -0.10 -0.17 0.14 0.05 0.15 9 1 0.28 -0.26 0.18 -0.03 0.12 0.13 -0.06 -0.04 -0.18 10 1 -0.10 0.01 0.34 0.09 0.03 0.08 0.21 0.09 0.25 11 1 0.16 0.06 -0.20 -0.04 0.13 0.04 -0.15 0.34 0.16 12 1 0.24 -0.29 0.19 -0.06 -0.03 -0.02 -0.21 -0.12 -0.07 13 6 -0.01 -0.01 -0.02 0.03 0.01 -0.01 -0.01 0.00 -0.02 14 1 -0.03 -0.17 0.01 -0.28 -0.01 0.31 -0.07 -0.19 0.05 15 1 0.02 0.10 0.29 0.19 -0.15 0.09 0.06 0.05 0.29 16 1 0.19 0.20 0.00 -0.32 0.03 -0.16 0.14 0.17 -0.01 17 15 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 3063.6029 3063.6176 3063.6443 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7127 5.7127 5.7128 IR Inten -- 4.8759 4.8780 4.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 2 1 0.09 -0.07 -0.20 -0.11 0.09 0.26 -0.12 0.10 0.29 3 1 -0.17 -0.14 0.07 0.22 0.19 -0.09 0.24 0.20 -0.09 4 1 -0.08 0.21 -0.02 0.10 -0.28 0.02 0.11 -0.31 0.02 5 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.03 -0.02 0.01 7 1 0.13 0.00 0.12 0.34 -0.01 0.32 -0.04 0.00 -0.04 8 1 -0.06 0.16 -0.02 -0.16 0.44 -0.04 0.02 -0.05 0.00 9 1 -0.13 -0.11 0.05 -0.34 -0.29 0.13 0.03 0.03 -0.01 10 1 -0.03 0.07 -0.01 0.06 -0.15 0.01 -0.17 0.43 -0.04 11 1 0.06 0.00 0.06 -0.12 0.01 -0.11 0.33 -0.01 0.32 12 1 0.03 -0.03 -0.08 -0.05 0.05 0.14 0.17 -0.14 -0.41 13 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.36 0.01 -0.34 0.00 0.00 0.00 -0.07 0.00 -0.07 15 1 0.37 0.30 -0.14 0.00 0.00 0.00 0.06 0.05 -0.02 16 1 -0.18 0.14 0.44 0.00 0.00 0.00 -0.03 0.03 0.08 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 -- 3065.7177 3156.9475 3156.9964 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7218 6.4932 6.4934 IR Inten -- 0.0004 0.0005 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.01 -0.03 0.01 -0.04 -0.01 2 1 0.11 -0.09 -0.26 -0.13 0.11 0.32 -0.08 0.05 0.19 3 1 -0.21 -0.18 0.08 -0.27 -0.23 0.10 0.14 0.11 -0.05 4 1 -0.10 0.27 -0.02 0.01 -0.01 -0.01 -0.14 0.37 -0.03 5 6 0.01 -0.01 -0.02 0.03 -0.03 0.02 0.03 0.03 0.00 6 6 -0.02 -0.01 0.01 -0.03 0.02 -0.02 -0.01 0.03 0.04 7 1 0.21 -0.01 0.19 -0.25 0.00 -0.23 -0.15 0.01 -0.15 8 1 -0.10 0.27 -0.03 -0.11 0.31 -0.02 0.07 -0.17 0.02 9 1 -0.21 -0.18 0.08 0.00 -0.01 0.01 -0.29 -0.24 0.11 10 1 -0.10 0.27 -0.02 0.11 -0.29 0.02 0.08 -0.20 0.03 11 1 0.21 -0.01 0.20 0.24 0.00 0.23 -0.16 0.01 -0.14 12 1 0.10 -0.09 -0.26 -0.01 0.01 0.01 0.16 -0.12 -0.37 13 6 -0.01 0.02 0.00 -0.03 -0.01 0.04 -0.03 -0.01 -0.03 14 1 0.21 0.00 0.20 -0.01 0.00 0.01 0.30 -0.01 0.28 15 1 -0.21 -0.17 0.08 0.28 0.24 -0.10 0.14 0.12 -0.06 16 1 0.10 -0.08 -0.25 0.13 -0.12 -0.34 -0.09 0.06 0.19 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 -- 3157.4303 3157.4638 3157.5021 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4834 6.4836 6.4837 IR Inten -- 0.0005 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.02 0.00 -0.03 -0.01 -0.06 0.01 2 1 0.14 -0.11 -0.34 -0.10 0.09 0.25 -0.03 0.02 0.08 3 1 0.13 0.12 -0.05 -0.19 -0.16 0.07 0.28 0.22 -0.10 4 1 0.07 -0.19 0.02 0.00 0.02 -0.01 -0.17 0.42 -0.04 5 6 0.04 -0.04 0.03 -0.04 -0.04 0.00 0.00 0.01 0.00 6 6 -0.02 0.02 -0.01 -0.01 0.03 0.05 -0.03 0.03 -0.03 7 1 -0.31 0.00 -0.29 0.20 -0.01 0.19 0.04 0.00 0.04 8 1 -0.16 0.43 -0.03 -0.09 0.21 -0.02 0.03 -0.08 0.01 9 1 0.03 0.02 -0.01 0.37 0.31 -0.15 -0.03 -0.02 0.01 10 1 0.08 -0.23 0.02 0.09 -0.24 0.03 0.13 -0.35 0.03 11 1 0.16 0.00 0.15 -0.17 0.01 -0.15 0.29 0.00 0.27 12 1 0.00 0.00 -0.02 0.18 -0.14 -0.43 -0.01 0.01 0.01 13 6 0.01 0.00 -0.05 0.02 0.01 -0.02 0.04 0.02 0.02 14 1 0.14 -0.01 0.13 -0.03 0.00 -0.03 -0.33 0.02 -0.31 15 1 -0.17 -0.14 0.06 -0.19 -0.16 0.07 -0.25 -0.21 0.10 16 1 -0.15 0.13 0.37 -0.07 0.07 0.18 0.05 -0.03 -0.09 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 -- 3159.3695 3159.3938 3159.4167 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4960 6.4961 6.4962 IR Inten -- 3.7183 3.7204 3.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 -0.01 0.01 0.01 -0.01 -0.06 0.00 2 1 -0.17 0.14 0.42 0.04 -0.03 -0.09 -0.04 0.02 0.09 3 1 -0.25 -0.21 0.09 -0.02 -0.01 0.01 0.28 0.22 -0.10 4 1 -0.04 0.13 -0.02 0.05 -0.13 0.01 -0.17 0.43 -0.04 5 6 0.01 0.01 0.00 -0.05 0.02 -0.03 -0.02 -0.05 0.01 6 6 0.01 -0.03 -0.04 -0.03 0.02 -0.04 0.02 -0.03 -0.02 7 1 -0.06 0.00 -0.05 0.34 -0.01 0.33 0.05 -0.01 0.06 8 1 0.02 -0.05 0.01 0.10 -0.30 0.02 -0.14 0.35 -0.03 9 1 -0.11 -0.09 0.04 0.11 0.10 -0.05 0.33 0.27 -0.13 10 1 -0.07 0.20 -0.02 0.12 -0.33 0.02 -0.10 0.27 -0.03 11 1 0.14 -0.01 0.12 0.34 -0.01 0.32 -0.01 0.00 -0.01 12 1 -0.15 0.12 0.36 -0.05 0.04 0.09 -0.09 0.07 0.23 13 6 0.03 0.01 -0.05 -0.03 -0.02 -0.03 -0.03 -0.01 -0.01 14 1 0.09 0.00 0.07 0.30 -0.02 0.28 0.18 -0.01 0.18 15 1 -0.25 -0.21 0.09 0.17 0.15 -0.07 0.19 0.16 -0.08 16 1 -0.17 0.14 0.41 -0.07 0.05 0.14 -0.01 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.38950 545.39650 545.40283 X 0.99995 0.00863 0.00574 Y -0.00860 0.99995 -0.00542 Z -0.00578 0.00537 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30909 3.30904 3.30901 Zero-point vibrational energy 400891.4 (Joules/Mol) 95.81535 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.40 275.58 275.62 276.64 318.10 (Kelvin) 318.20 386.90 386.97 387.29 884.03 1086.07 1086.19 1086.28 1182.12 1182.25 1182.48 1398.23 1398.29 1457.42 1457.44 1457.48 1957.37 1957.44 1957.58 1997.15 2091.40 2091.43 2091.55 2102.26 2102.27 2130.41 2130.42 2130.48 4407.84 4407.86 4407.90 4410.88 4542.14 4542.21 4542.83 4542.88 4542.94 4545.62 4545.66 4545.69 Zero-point correction= 0.152691 (Hartree/Particle) Thermal correction to Energy= 0.161229 Thermal correction to Enthalpy= 0.162173 Thermal correction to Gibbs Free Energy= 0.121137 Sum of electronic and zero-point Energies= -500.674320 Sum of electronic and thermal Energies= -500.665783 Sum of electronic and thermal Enthalpies= -500.664838 Sum of electronic and thermal Free Energies= -500.705875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.173 30.310 86.368 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.395 24.348 20.342 Vibration 1 0.620 1.896 2.598 Vibration 2 0.634 1.852 2.213 Vibration 3 0.634 1.852 2.213 Vibration 4 0.634 1.851 2.206 Vibration 5 0.648 1.809 1.950 Vibration 6 0.648 1.809 1.950 Vibration 7 0.673 1.730 1.603 Vibration 8 0.673 1.730 1.603 Vibration 9 0.674 1.730 1.601 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.190945D-55 -55.719092 -128.297950 Total V=0 0.326563D+15 14.513967 33.419643 Vib (Bot) 0.387697D-68 -68.411508 -157.523319 Vib (Bot) 1 0.129780D+01 0.113209 0.260674 Vib (Bot) 2 0.104431D+01 0.018829 0.043355 Vib (Bot) 3 0.104418D+01 0.018777 0.043235 Vib (Bot) 4 0.104004D+01 0.017049 0.039257 Vib (Bot) 5 0.894251D+00 -0.048540 -0.111768 Vib (Bot) 6 0.893941D+00 -0.048691 -0.112116 Vib (Bot) 7 0.719087D+00 -0.143219 -0.329773 Vib (Bot) 8 0.718928D+00 -0.143315 -0.329994 Vib (Bot) 9 0.718261D+00 -0.143718 -0.330922 Vib (Bot) 10 0.239406D+00 -0.620865 -1.429594 Vib (V=0) 0.663056D+02 1.821550 4.194275 Vib (V=0) 1 0.189079D+01 0.276643 0.636994 Vib (V=0) 2 0.165783D+01 0.219541 0.505512 Vib (V=0) 3 0.165772D+01 0.219511 0.505444 Vib (V=0) 4 0.165398D+01 0.218531 0.503187 Vib (V=0) 5 0.152454D+01 0.183139 0.421694 Vib (V=0) 6 0.152427D+01 0.183062 0.421516 Vib (V=0) 7 0.137583D+01 0.138566 0.319060 Vib (V=0) 8 0.137570D+01 0.138525 0.318966 Vib (V=0) 9 0.137516D+01 0.138352 0.318568 Vib (V=0) 10 0.105436D+01 0.022989 0.052934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144183D+06 5.158915 11.878840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000856 0.000001175 -0.000001876 2 1 0.000001232 0.000004548 0.000002265 3 1 0.000004175 0.000002029 0.000001118 4 1 -0.000002399 -0.000000825 -0.000001274 5 6 0.000001373 0.000003913 0.000007516 6 6 0.000010110 0.000003019 0.000001112 7 1 -0.000004542 -0.000000263 -0.000003920 8 1 0.000001370 -0.000002844 -0.000001058 9 1 0.000000507 -0.000000513 0.000000070 10 1 -0.000000586 -0.000002207 -0.000000008 11 1 -0.000003379 0.000000272 0.000000789 12 1 -0.000002282 0.000000019 0.000001917 13 6 -0.000003270 -0.000005282 0.000000431 14 1 0.000000224 0.000000022 0.000000445 15 1 0.000000200 0.000004074 -0.000000905 16 1 0.000002446 -0.000001441 0.000001807 17 15 -0.000004324 -0.000005696 -0.000008428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010110 RMS 0.000003174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00093 0.00146 0.00146 0.00147 0.00415 Eigenvalues --- 0.00415 0.00713 0.00713 0.00714 0.03869 Eigenvalues --- 0.03870 0.03870 0.03919 0.05230 0.05231 Eigenvalues --- 0.05232 0.06185 0.06186 0.09886 0.09887 Eigenvalues --- 0.09887 0.10171 0.10171 0.10171 0.11144 Eigenvalues --- 0.11144 0.15987 0.15988 0.15989 0.20337 Eigenvalues --- 0.35746 0.35747 0.35753 0.56663 0.64970 Eigenvalues --- 0.64973 0.64981 0.72716 0.72718 0.72719 Eigenvalues --- 0.83510 0.83511 0.83518 0.86506 0.86507 Angle between quadratic step and forces= 79.02 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000003 -0.000014 -0.000003 0.000003 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.50275 0.00000 0.00000 -0.00005 -0.00006 -2.50281 Y1 0.05933 0.00000 0.00000 0.00007 0.00009 0.05941 Z1 -2.34828 0.00000 0.00000 0.00001 0.00000 -2.34828 X2 -1.76514 0.00000 0.00000 0.00015 0.00014 -1.76500 Y2 -0.55077 0.00000 0.00000 0.00126 0.00127 -0.54951 Z2 -4.17917 0.00000 0.00000 -0.00029 -0.00030 -4.17947 X3 -4.03062 0.00000 0.00000 0.00053 0.00052 -4.03010 Y3 -1.21054 0.00000 0.00000 -0.00083 -0.00081 -1.21135 Z3 -1.78124 0.00000 0.00000 -0.00049 -0.00050 -1.78174 X4 -3.25289 0.00000 0.00000 -0.00090 -0.00089 -3.25378 Y4 1.97579 0.00000 0.00000 -0.00017 -0.00015 1.97564 Z4 -2.52969 0.00000 0.00000 0.00091 0.00091 -2.52878 X5 -1.25021 0.00000 0.00000 0.00011 0.00013 -1.25008 Y5 1.01740 0.00000 0.00000 0.00003 0.00004 1.01743 Z5 3.03042 0.00001 0.00000 -0.00003 -0.00004 3.03038 X6 2.52464 0.00001 0.00000 0.00006 0.00007 2.52472 Y6 2.11594 0.00000 0.00000 -0.00003 -0.00006 2.11588 Z6 -0.96477 0.00000 0.00000 -0.00005 -0.00007 -0.96484 X7 0.24545 0.00000 0.00000 0.00019 0.00021 0.24566 Y7 0.98669 0.00000 0.00000 0.00012 0.00011 0.98680 Z7 4.45540 0.00000 0.00000 -0.00013 -0.00014 4.45526 X8 -1.99353 0.00000 0.00000 0.00006 0.00010 -1.99343 Y8 2.93890 0.00000 0.00000 0.00000 0.00001 2.93891 Z8 2.87622 0.00000 0.00000 -0.00008 -0.00008 2.87614 X9 -2.77204 0.00000 0.00000 0.00019 0.00020 -2.77184 Y9 -0.24724 0.00000 0.00000 0.00000 0.00002 -0.24722 Z9 3.62470 0.00000 0.00000 0.00010 0.00010 3.62480 X10 1.80026 0.00000 0.00000 -0.00010 -0.00007 1.80019 Y10 4.04290 0.00000 0.00000 -0.00014 -0.00016 4.04274 Z10 -1.13956 0.00000 0.00000 -0.00056 -0.00058 -1.14014 X11 4.03947 0.00000 0.00000 -0.00023 -0.00021 4.03927 Y11 2.09125 0.00000 0.00000 0.00037 0.00034 2.09158 Z11 0.43992 0.00000 0.00000 0.00025 0.00022 0.44014 X12 3.28805 0.00000 0.00000 0.00039 0.00040 3.28845 Y12 1.51594 0.00000 0.00000 -0.00033 -0.00036 1.51558 Z12 -2.78841 0.00000 0.00000 0.00020 0.00017 -2.78824 X13 1.22830 0.00000 0.00000 -0.00010 -0.00012 1.22819 Y13 -3.19266 -0.00001 0.00000 -0.00006 -0.00008 -3.19274 Z13 0.28266 0.00000 0.00000 0.00007 0.00005 0.28271 X14 2.73663 0.00000 0.00000 -0.00031 -0.00033 2.73631 Y14 -3.24454 0.00000 0.00000 -0.00006 -0.00008 -3.24462 Z14 1.69358 0.00000 0.00000 0.00030 0.00027 1.69386 X15 -0.28073 0.00000 0.00000 -0.00025 -0.00027 -0.28101 Y15 -4.47890 0.00000 0.00000 0.00005 0.00005 -4.47885 Z15 0.86309 0.00000 0.00000 -0.00009 -0.00011 0.86299 X16 1.98496 0.00000 0.00000 0.00018 0.00015 1.98511 Y16 -3.81953 0.00000 0.00000 -0.00018 -0.00020 -3.81972 Z16 -1.53474 0.00000 0.00000 0.00022 0.00020 -1.53454 X17 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 Y17 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 Z17 -0.00002 -0.00001 0.00000 -0.00008 -0.00009 -0.00011 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-5.327815D-09 Optimization completed. -- Stationary point found. 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 20 minutes 24.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 18:28:18 2014.