Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106924/Gau-23951.inp" -scrdir="/home/scan-user-1/run/106924/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23952. 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 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9019962.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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=2,38=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+ Freq 631G B3LYP ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.39871 -0.55601 -1.68188 H 0.03999 -1.54098 -1.86276 H -1.48304 -0.62116 -1.80568 H 0.0011 0.15138 -2.41337 C 1.80383 0.10342 0.19222 H 2.05212 0.43825 1.2029 H 2.25346 -0.87837 0.0214 H 2.21519 0.81408 -0.52964 C -0.7345 1.63668 0.28683 H -1.82052 1.58268 0.17318 H -0.49859 1.97893 1.29799 H -0.33613 2.35524 -0.43447 P -0.00004 -0.00003 -0.00014 C -0.67045 -1.18394 1.20324 H -0.23349 -2.17219 1.03679 H -0.43437 -0.85679 2.21936 H -1.75617 -1.25154 1.09404 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 -0.398715 -0.556014 -1.681885 2 1 0 0.039989 -1.540983 -1.862763 3 1 0 -1.483038 -0.621161 -1.805684 4 1 0 0.001101 0.151380 -2.413367 5 6 0 1.803829 0.103424 0.192217 6 1 0 2.052116 0.438248 1.202901 7 1 0 2.253456 -0.878369 0.021402 8 1 0 2.215186 0.814075 -0.529639 9 6 0 -0.734496 1.636681 0.286827 10 1 0 -1.820516 1.582679 0.173183 11 1 0 -0.498589 1.978931 1.297988 12 1 0 -0.336132 2.355236 -0.434470 13 15 0 -0.000038 -0.000027 -0.000142 14 6 0 -0.670448 -1.183943 1.203241 15 1 0 -0.233493 -2.172194 1.036786 16 1 0 -0.434370 -0.856788 2.219357 17 1 0 -1.756169 -1.251538 1.094042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093317 0.000000 3 H 1.093311 1.780152 0.000000 4 H 1.093309 1.780103 1.780103 0.000000 5 C 2.966195 3.168303 3.914094 3.168784 0.000000 6 H 3.913709 4.167050 4.761433 4.167295 1.093268 7 H 3.168455 2.981370 4.167228 3.472979 1.093279 8 H 3.168169 3.472031 4.167140 2.981572 1.093304 9 C 2.965886 3.913835 3.168085 3.168323 2.966972 10 H 3.168091 4.166991 2.981060 3.472340 3.914644 11 H 3.913510 4.761323 4.166821 4.166988 3.168814 12 H 3.167859 4.166774 3.471968 2.981064 3.169041 13 P 1.815578 2.417747 2.417660 2.417970 1.817042 14 C 2.965145 3.167424 3.167121 3.913300 2.966737 15 H 3.167098 2.980034 3.470836 4.166244 3.168977 16 H 3.912981 4.166154 4.166075 4.761110 3.168728 17 H 3.167366 3.471693 2.979998 4.166305 3.914434 6 7 8 9 10 6 H 0.000000 7 H 1.780438 0.000000 8 H 1.780318 1.780303 0.000000 9 C 3.168697 3.914560 3.169214 0.000000 10 H 4.167412 4.762042 4.167925 1.093284 0.000000 11 H 2.981416 4.167443 3.472993 1.093268 1.780363 12 H 3.472687 4.167731 2.982190 1.093290 1.780304 13 P 2.418829 2.418715 2.418749 1.816753 2.418499 14 C 3.169205 3.168491 3.914311 2.966451 3.168260 15 H 3.473617 2.981594 4.167436 3.914201 4.166956 16 H 2.982099 3.472158 4.167602 3.168933 3.472640 17 H 4.167765 4.167362 4.761802 3.168157 2.980756 11 12 13 14 15 11 H 0.000000 12 H 1.780283 0.000000 13 P 2.418671 2.418442 0.000000 14 C 3.168956 3.914032 1.816380 0.000000 15 H 4.167775 4.761591 2.418270 1.093288 0.000000 16 H 2.982340 4.167678 2.418442 1.093277 1.780202 17 H 3.472612 4.166734 2.418163 1.093290 1.780289 16 17 16 H 0.000000 17 H 1.780257 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 0.398710 -0.556017 1.681885 2 1 0 -0.040001 -1.540982 1.862763 3 1 0 1.483033 -0.621173 1.805684 4 1 0 -0.001100 0.151380 2.413367 5 6 0 -1.803828 0.103438 -0.192217 6 1 0 -2.052113 0.438264 -1.202901 7 1 0 -2.253463 -0.878351 -0.021402 8 1 0 -2.215180 0.814093 0.529639 9 6 0 0.734509 1.636675 -0.286827 10 1 0 1.820528 1.582664 -0.173183 11 1 0 0.498604 1.978927 -1.297988 12 1 0 0.336150 2.355233 0.434470 13 15 0 0.000038 -0.000027 0.000142 14 6 0 0.670439 -1.183948 -1.203241 15 1 0 0.233476 -2.172196 -1.036786 16 1 0 0.434363 -0.856792 -2.219357 17 1 0 1.756159 -1.251552 -1.094042 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096470 3.3091829 3.3077140 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 262.6746308137 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827010435 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.10544741D+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 2.64D+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 3.20D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 2.00D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.40D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.21D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.46D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -- -77.34285 -10.37614 -10.37613 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89091 -0.89084 -0.89080 -0.73300 -0.63378 Alpha occ. eigenvalues -- -0.63375 -0.63371 -0.60227 -0.60226 -0.57878 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53940 -0.53925 -0.53919 Alpha virt. eigenvalues -- -0.11010 -0.11006 -0.10997 -0.10153 -0.05102 Alpha virt. eigenvalues -- -0.04128 -0.04127 -0.03826 -0.03824 -0.03821 Alpha virt. eigenvalues -- 0.00635 0.00636 0.00641 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19719 0.19724 0.19725 0.24759 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43576 0.43578 0.43581 Alpha virt. eigenvalues -- 0.46732 0.46740 0.46741 0.47403 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57676 0.57686 0.57701 0.68545 Alpha virt. eigenvalues -- 0.68546 0.68551 0.69732 0.69739 0.69743 Alpha virt. eigenvalues -- 0.71107 0.71589 0.71612 0.71652 0.74109 Alpha virt. eigenvalues -- 0.74110 0.81599 0.81610 0.81633 1.09558 Alpha virt. eigenvalues -- 1.09565 1.09583 1.22823 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23842 1.30722 1.30724 1.50560 1.50574 Alpha virt. eigenvalues -- 1.50595 1.75108 1.85230 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87431 1.87433 1.88001 1.88007 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93272 1.93273 1.96508 Alpha virt. eigenvalues -- 1.96531 1.96567 2.14681 2.14681 2.14686 Alpha virt. eigenvalues -- 2.19099 2.19102 2.19123 2.19408 2.19410 Alpha virt. eigenvalues -- 2.41963 2.47491 2.47503 2.47527 2.61136 Alpha virt. eigenvalues -- 2.61137 2.65365 2.65366 2.65370 2.67383 Alpha virt. eigenvalues -- 2.67387 2.67393 2.95828 3.00649 3.00658 Alpha virt. eigenvalues -- 3.00660 3.22457 3.22460 3.22462 3.24333 Alpha virt. eigenvalues -- 3.24335 3.25157 3.25158 3.25160 3.34971 Alpha virt. eigenvalues -- 4.26250 4.27337 4.27339 4.27350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135827 0.377514 0.377503 0.377526 -0.032258 0.001667 2 H 0.377514 0.484016 -0.016357 -0.016354 -0.001800 0.000006 3 H 0.377503 -0.016357 0.484035 -0.016357 0.001669 -0.000029 4 H 0.377526 -0.016354 -0.016357 0.484001 -0.001796 0.000006 5 C -0.032258 -0.001800 0.001669 -0.001796 5.135680 0.377531 6 H 0.001667 0.000006 -0.000029 0.000006 0.377531 0.484042 7 H -0.001791 0.000785 0.000005 -0.000137 0.377502 -0.016356 8 H -0.001791 -0.000137 0.000006 0.000785 0.377505 -0.016365 9 C -0.032273 0.001670 -0.001801 -0.001797 -0.032226 -0.001790 10 H -0.001794 0.000005 0.000786 -0.000137 0.001665 0.000006 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001791 0.000784 12 H -0.001793 0.000006 -0.000138 0.000786 -0.001792 -0.000137 13 P 0.345322 -0.021437 -0.021433 -0.021448 0.345239 -0.021438 14 C -0.032316 -0.001801 -0.001803 0.001671 -0.032237 -0.001786 15 H -0.001798 0.000788 -0.000138 0.000006 -0.001795 -0.000137 16 H 0.001671 0.000006 0.000006 -0.000029 -0.001791 0.000783 17 H -0.001798 -0.000138 0.000788 0.000006 0.001667 0.000006 7 8 9 10 11 12 1 C -0.001791 -0.001791 -0.032273 -0.001794 0.001668 -0.001793 2 H 0.000785 -0.000137 0.001670 0.000005 -0.000029 0.000006 3 H 0.000005 0.000006 -0.001801 0.000786 0.000006 -0.000138 4 H -0.000137 0.000785 -0.001797 -0.000137 0.000006 0.000786 5 C 0.377502 0.377505 -0.032226 0.001665 -0.001791 -0.001792 6 H -0.016356 -0.016365 -0.001790 0.000006 0.000784 -0.000137 7 H 0.484096 -0.016374 0.001665 -0.000029 0.000006 0.000006 8 H -0.016374 0.484106 -0.001790 0.000005 -0.000137 0.000783 9 C 0.001665 -0.001790 5.135690 0.377500 0.377536 0.377511 10 H -0.000029 0.000005 0.377500 0.484088 -0.016358 -0.016367 11 H 0.000006 -0.000137 0.377536 -0.016358 0.484026 -0.016361 12 H 0.000006 0.000783 0.377511 -0.016367 -0.016361 0.484092 13 P -0.021423 -0.021430 0.345255 -0.021420 -0.021442 -0.021441 14 C -0.001795 0.001666 -0.032252 -0.001798 -0.001787 0.001667 15 H 0.000784 0.000006 0.001667 0.000006 0.000006 -0.000029 16 H -0.000137 0.000006 -0.001789 -0.000137 0.000783 0.000006 17 H 0.000006 -0.000029 -0.001800 0.000786 -0.000137 0.000006 13 14 15 16 17 1 C 0.345322 -0.032316 -0.001798 0.001671 -0.001798 2 H -0.021437 -0.001801 0.000788 0.000006 -0.000138 3 H -0.021433 -0.001803 -0.000138 0.000006 0.000788 4 H -0.021448 0.001671 0.000006 -0.000029 0.000006 5 C 0.345239 -0.032237 -0.001795 -0.001791 0.001667 6 H -0.021438 -0.001786 -0.000137 0.000783 0.000006 7 H -0.021423 -0.001795 0.000784 -0.000137 0.000006 8 H -0.021430 0.001666 0.000006 0.000006 -0.000029 9 C 0.345255 -0.032252 0.001667 -0.001789 -0.001800 10 H -0.021420 -0.001798 0.000006 -0.000137 0.000786 11 H -0.021442 -0.001787 0.000006 0.000783 -0.000137 12 H -0.021441 0.001667 -0.000029 0.000006 0.000006 13 P 13.150695 0.345281 -0.021431 -0.021453 -0.021429 14 C 0.345281 5.135739 0.377509 0.377541 0.377501 15 H -0.021431 0.377509 0.484072 -0.016359 -0.016364 16 H -0.021453 0.377541 -0.016359 0.484026 -0.016357 17 H -0.021429 0.377501 -0.016364 -0.016357 0.484087 Mulliken charges: 1 1 C -0.511088 2 H 0.193259 3 H 0.193254 4 H 0.193264 5 C -0.510972 6 H 0.193208 7 H 0.193187 8 H 0.193187 9 C -0.510977 10 H 0.193194 11 H 0.193222 12 H 0.193196 13 P 0.725432 14 C -0.511000 15 H 0.193209 16 H 0.193225 17 H 0.193201 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068689 5 C 0.068610 9 C 0.068635 13 P 0.725432 14 C 0.068635 APT charges: 1 1 C -0.270442 2 H 0.068935 3 H 0.068912 4 H 0.068959 5 C -0.269071 6 H 0.068769 7 H 0.068728 8 H 0.068733 9 C -0.269320 10 H 0.068757 11 H 0.068817 12 H 0.068763 13 P 1.252662 14 C -0.269665 15 H 0.068808 16 H 0.068868 17 H 0.068786 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063637 5 C -0.062841 9 C -0.062982 13 P 1.252662 14 C -0.063203 Electronic spatial extent (au): = 603.1331 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0006 Z= 0.0016 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2635 YY= -31.2638 ZZ= -31.2645 XY= -0.0005 XZ= 0.0007 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= 0.0001 ZZ= -0.0006 XY= -0.0005 XZ= 0.0007 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1937 YYY= 1.0943 ZZZ= 1.2935 XYY= 1.2956 XXY= 0.2576 XXZ= -0.4523 XZZ= 0.8997 YZZ= -1.3542 YYZ= -0.8323 XYZ= 0.1183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -231.6723 YYYY= -236.1684 ZZZZ= -233.7848 XXXY= -0.8585 XXXZ= 1.8513 YYYX= 4.9772 YYYZ= 1.0916 ZZZX= 1.7780 ZZZY= -1.5245 XXYY= -80.9846 XXZZ= -83.1323 YYZZ= -78.5669 XXYZ= 0.4207 YYXZ= -3.6231 ZZXY= -4.1222 N-N= 2.626746308137D+02 E-N=-1.693566244709D+03 KE= 4.978540001122D+02 Exact polarizability: 60.533 0.001 60.525 -0.001 0.001 60.504 Approx polarizability: 83.313 0.003 83.299 -0.002 0.002 83.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.3974 -0.0022 0.0020 0.0022 2.4813 9.3149 Low frequencies --- 156.0495 191.4280 191.7246 Diagonal vibrational polarizability: 3.5395026 3.5383300 3.5357007 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 156.0490 191.4274 191.7237 Red. masses -- 1.0078 1.0255 1.0256 Frc consts -- 0.0145 0.0221 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 0.00 0.00 0.00 -0.02 -0.01 0.00 2 1 -0.24 0.13 0.10 0.41 -0.22 -0.17 -0.05 0.01 0.00 3 1 -0.01 -0.28 -0.09 0.01 0.47 0.15 -0.03 -0.04 0.01 4 1 0.25 0.15 -0.01 -0.42 -0.26 0.02 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 -0.02 6 1 0.01 0.27 0.09 0.01 0.15 0.05 0.02 -0.14 -0.07 7 1 0.03 -0.06 -0.28 0.00 0.00 -0.11 -0.02 0.04 0.12 8 1 -0.03 -0.21 0.19 0.00 -0.06 0.09 0.01 0.13 -0.13 9 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.02 10 1 -0.03 0.06 0.28 0.00 0.01 0.16 0.04 -0.08 -0.29 11 1 0.24 -0.13 -0.10 0.17 -0.09 -0.07 -0.25 0.15 0.13 12 1 -0.21 0.06 -0.18 -0.10 0.04 -0.12 0.25 -0.08 0.23 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 15 1 0.22 -0.06 0.18 0.12 -0.05 0.14 0.34 -0.10 0.28 16 1 -0.25 -0.15 0.01 -0.20 -0.12 0.01 -0.37 -0.23 0.02 17 1 0.03 0.22 -0.19 0.00 0.12 -0.14 0.06 0.34 -0.29 4 5 6 A A A Frequencies -- 192.1833 221.0567 221.3128 Red. masses -- 1.0256 2.3353 2.3356 Frc consts -- 0.0223 0.0672 0.0674 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.15 0.09 0.00 0.09 -0.14 -0.07 2 1 -0.03 -0.01 -0.01 0.23 0.08 0.14 0.10 -0.16 -0.17 3 1 0.01 -0.06 -0.03 0.17 0.17 -0.14 0.10 -0.17 -0.18 4 1 0.04 -0.01 0.01 0.21 0.14 -0.01 0.16 -0.24 0.07 5 6 0.00 0.00 0.01 0.02 -0.04 -0.17 0.01 0.17 -0.04 6 1 -0.02 -0.43 -0.13 0.17 -0.07 -0.22 0.11 0.23 -0.04 7 1 -0.04 0.10 0.46 0.03 -0.06 -0.23 -0.15 0.24 -0.07 8 1 0.06 0.34 -0.29 -0.13 -0.04 -0.25 0.10 0.23 -0.05 9 6 0.00 0.00 0.02 -0.01 0.03 0.17 -0.16 0.07 -0.02 10 1 -0.03 0.08 0.35 -0.02 0.05 0.25 -0.15 0.25 -0.07 11 1 0.28 -0.13 -0.10 0.05 0.18 0.21 -0.26 0.02 -0.02 12 1 -0.26 0.07 -0.19 -0.08 -0.08 0.25 -0.25 0.01 -0.02 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 -0.02 -0.15 -0.09 0.00 0.06 -0.10 0.13 15 1 0.06 -0.01 0.02 -0.27 -0.02 0.09 0.06 -0.08 0.25 16 1 -0.08 -0.01 -0.01 -0.21 -0.12 0.01 0.14 -0.25 0.06 17 1 0.00 0.08 -0.08 -0.15 -0.22 -0.09 0.05 -0.08 0.23 7 8 9 A A A Frequencies -- 268.7575 269.0969 269.2616 Red. masses -- 2.4721 2.4724 2.4727 Frc consts -- 0.1052 0.1055 0.1056 IR Inten -- 1.7672 1.7653 1.7677 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 0.01 -0.09 0.12 0.00 0.01 0.00 -0.14 2 1 0.26 0.07 0.24 -0.12 0.16 0.14 0.04 -0.01 -0.18 3 1 0.15 0.22 -0.19 -0.11 0.15 0.18 0.02 0.00 -0.22 4 1 0.20 0.17 -0.02 -0.20 0.26 -0.19 0.06 -0.05 -0.06 5 6 -0.10 0.11 -0.03 0.05 0.08 0.12 -0.10 -0.07 0.09 6 1 0.00 0.17 -0.03 -0.11 0.15 0.18 -0.31 -0.11 0.13 7 1 -0.27 0.19 -0.06 -0.06 0.14 0.19 0.07 -0.13 0.18 8 1 0.01 0.18 -0.03 0.29 0.12 0.22 -0.06 -0.13 0.16 9 6 0.01 -0.14 0.03 -0.09 0.02 0.12 0.12 0.03 0.09 10 1 0.00 -0.26 0.06 -0.09 0.18 0.18 0.10 -0.18 0.20 11 1 0.08 -0.09 0.03 -0.09 0.18 0.17 0.28 0.21 0.12 12 1 0.08 -0.10 0.03 -0.25 -0.18 0.23 0.17 -0.02 0.16 13 15 -0.10 -0.08 0.01 0.05 -0.07 -0.09 -0.06 0.07 -0.09 14 6 0.13 0.08 -0.03 0.04 -0.10 -0.09 0.06 -0.07 0.11 15 1 0.30 -0.03 -0.20 0.03 -0.09 -0.06 0.08 -0.05 0.27 16 1 0.21 0.16 -0.02 0.04 -0.12 -0.09 0.21 -0.30 0.01 17 1 0.13 0.28 0.11 0.04 -0.12 -0.09 0.05 -0.02 0.30 10 11 12 A A A Frequencies -- 614.3270 754.0543 754.6421 Red. masses -- 3.9114 3.5888 3.5828 Frc consts -- 0.8697 1.2023 1.2021 IR Inten -- 0.0002 4.2234 4.2120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.24 -0.04 -0.02 0.03 0.00 -0.04 -0.04 2 1 -0.05 0.08 -0.23 0.12 -0.07 0.19 0.01 0.01 0.20 3 1 -0.06 0.08 -0.23 0.00 0.10 -0.24 0.00 0.07 0.06 4 1 -0.05 0.07 -0.23 0.11 0.00 0.09 -0.07 0.15 -0.26 5 6 0.26 -0.01 0.03 0.30 -0.03 0.04 -0.08 -0.04 -0.02 6 1 0.25 -0.02 0.03 0.38 0.00 0.04 -0.07 0.09 0.02 7 1 0.25 -0.01 0.03 0.22 0.00 0.01 -0.32 0.07 0.00 8 1 0.25 -0.02 0.02 0.33 0.01 0.02 0.17 0.06 0.02 9 6 -0.10 -0.23 0.04 0.05 0.20 -0.03 0.12 0.19 -0.06 10 1 -0.10 -0.22 0.04 0.03 -0.04 0.00 0.13 0.36 -0.02 11 1 -0.10 -0.22 0.04 0.18 0.23 -0.05 0.07 0.28 -0.02 12 1 -0.10 -0.23 0.04 0.20 0.29 -0.04 -0.02 0.06 0.01 13 15 0.00 0.00 0.00 -0.17 -0.04 0.01 0.04 -0.17 -0.05 14 6 -0.09 0.17 0.17 -0.02 -0.07 -0.06 -0.11 0.17 0.20 15 1 -0.09 0.16 0.16 0.17 -0.18 -0.18 -0.06 0.13 0.08 16 1 -0.09 0.16 0.17 0.13 -0.04 -0.08 -0.13 0.29 0.25 17 1 -0.10 0.16 0.16 -0.02 0.15 0.12 -0.11 0.23 0.17 13 14 15 A A A Frequencies -- 755.7914 821.5596 821.7387 Red. masses -- 3.5715 1.1709 1.1709 Frc consts -- 1.2020 0.4656 0.4659 IR Inten -- 4.1929 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.30 0.00 -0.06 -0.02 0.05 -0.02 -0.02 2 1 0.06 -0.10 0.31 0.03 0.00 0.33 -0.12 0.06 0.03 3 1 0.07 -0.10 0.33 0.00 0.13 0.07 0.00 -0.04 0.34 4 1 0.06 -0.09 0.28 -0.05 0.20 -0.29 -0.17 0.10 -0.25 5 6 0.08 0.01 -0.04 0.00 -0.02 0.00 -0.01 0.03 0.07 6 1 -0.21 0.00 0.03 0.03 0.04 0.01 0.33 -0.11 -0.07 7 1 0.19 -0.02 0.11 -0.11 0.03 0.00 0.12 -0.06 -0.15 8 1 0.23 -0.05 0.10 0.09 0.04 0.00 -0.42 0.00 -0.15 9 6 -0.05 -0.09 -0.03 -0.02 0.02 0.06 0.02 -0.01 -0.01 10 1 -0.07 -0.18 0.12 -0.01 -0.15 -0.14 0.02 0.11 0.02 11 1 0.08 0.15 0.02 -0.05 -0.33 -0.06 -0.03 0.04 0.02 12 1 -0.07 -0.25 0.11 0.19 0.36 -0.16 -0.09 -0.10 0.03 13 15 -0.02 0.04 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.12 0.06 0.02 0.06 -0.04 -0.06 0.00 -0.04 15 1 -0.07 0.15 0.24 -0.16 0.20 0.35 0.19 -0.10 0.01 16 1 0.06 -0.11 -0.04 0.05 -0.32 -0.17 0.25 -0.17 -0.16 17 1 -0.08 0.12 0.23 0.00 -0.19 0.05 -0.08 0.27 0.34 16 17 18 A A A Frequencies -- 821.9860 971.8042 971.9101 Red. masses -- 1.1709 1.3003 1.3002 Frc consts -- 0.4661 0.7235 0.7236 IR Inten -- 0.0001 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.08 0.02 -0.01 -0.01 0.08 0.03 2 1 0.17 -0.07 0.29 -0.16 0.09 -0.19 -0.01 0.01 -0.30 3 1 0.00 0.18 -0.28 0.02 -0.14 0.35 -0.01 -0.11 -0.10 4 1 0.12 0.08 -0.02 -0.15 -0.01 -0.11 0.06 -0.18 0.30 5 6 0.01 0.06 -0.03 0.01 0.01 -0.08 0.00 -0.08 -0.01 6 1 -0.32 -0.12 -0.01 -0.37 0.03 0.02 0.07 0.13 0.04 7 1 0.41 -0.10 0.11 0.11 0.00 0.14 -0.35 0.08 0.00 8 1 -0.13 -0.13 0.08 0.22 -0.07 0.12 0.29 0.08 0.00 9 6 0.06 -0.02 0.03 -0.03 0.03 0.07 0.07 -0.02 0.04 10 1 0.09 0.41 -0.14 -0.02 -0.15 -0.10 0.10 0.33 -0.11 11 1 -0.26 -0.25 0.03 -0.02 -0.26 -0.03 -0.21 -0.22 0.03 12 1 -0.18 -0.04 -0.08 0.16 0.32 -0.12 -0.13 -0.02 -0.07 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 0.00 -0.06 -0.06 0.02 -0.05 0.03 -0.06 15 1 0.07 -0.05 -0.05 0.19 -0.20 -0.25 0.07 0.00 0.13 16 1 0.04 0.01 -0.01 0.06 0.16 0.07 0.19 -0.23 -0.19 17 1 -0.02 0.09 0.06 -0.04 0.24 0.10 -0.07 0.13 0.27 19 20 21 A A A Frequencies -- 1012.8899 1012.9100 1013.0020 Red. masses -- 1.5946 1.5952 1.5956 Frc consts -- 0.9639 0.9643 0.9647 IR Inten -- 77.7095 77.7106 77.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 -0.01 -0.07 0.06 0.05 -0.04 0.02 -0.02 2 1 0.16 -0.09 0.40 0.13 -0.07 -0.13 0.04 -0.02 -0.06 3 1 -0.02 0.23 -0.22 -0.02 -0.03 -0.32 -0.02 0.03 -0.19 4 1 0.12 0.16 -0.13 0.17 -0.15 0.36 0.05 -0.01 0.06 5 6 -0.02 -0.08 0.00 -0.02 0.05 0.07 -0.01 0.04 -0.07 6 1 0.11 0.14 0.04 0.21 -0.12 -0.05 -0.38 -0.02 0.00 7 1 -0.38 0.08 -0.03 0.11 -0.05 -0.14 0.18 -0.02 0.14 8 1 0.20 0.10 -0.04 -0.38 0.00 -0.10 0.07 -0.11 0.12 9 6 -0.04 -0.02 -0.01 -0.06 0.04 0.07 -0.06 0.02 -0.07 10 1 -0.05 -0.16 0.05 -0.06 -0.29 -0.10 -0.09 -0.27 0.17 11 1 0.06 0.03 -0.01 0.08 -0.22 -0.06 0.24 0.34 -0.03 12 1 0.03 -0.04 0.05 0.23 0.36 -0.10 0.11 -0.09 0.13 13 15 0.06 0.07 0.00 0.06 -0.05 -0.06 0.05 -0.04 0.07 14 6 -0.07 -0.07 0.01 -0.04 0.01 0.02 -0.05 0.04 -0.08 15 1 0.23 -0.24 -0.26 0.05 -0.04 -0.02 0.07 0.03 0.22 16 1 0.13 0.15 0.03 0.03 0.07 0.03 0.22 -0.30 -0.24 17 1 -0.05 0.30 0.13 -0.03 0.13 0.09 -0.08 0.08 0.30 22 23 24 A A A Frequencies -- 1360.2470 1360.4021 1360.7809 Red. masses -- 1.2061 1.2063 1.2066 Frc consts -- 1.3148 1.3153 1.3164 IR Inten -- 20.8975 21.0289 21.1635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.04 -0.11 2 1 0.04 -0.01 0.05 0.00 0.00 -0.03 0.20 0.03 0.45 3 1 -0.02 -0.01 0.06 0.00 -0.02 -0.03 -0.09 -0.15 0.46 4 1 0.04 -0.02 0.04 -0.02 0.01 -0.01 0.19 -0.29 0.34 5 6 -0.11 0.01 -0.01 -0.02 0.01 0.00 -0.03 0.00 -0.01 6 1 0.46 0.04 -0.13 0.06 -0.02 -0.03 0.11 0.01 -0.04 7 1 0.42 -0.21 0.08 0.06 -0.03 0.00 0.10 -0.04 0.04 8 1 0.43 0.11 0.18 0.06 0.01 0.04 0.10 0.01 0.06 9 6 -0.03 -0.06 0.01 0.03 0.08 -0.01 0.02 0.05 -0.01 10 1 0.00 0.27 -0.06 0.00 -0.35 0.06 -0.01 -0.21 0.06 11 1 0.16 0.22 0.05 -0.17 -0.30 -0.08 -0.12 -0.18 -0.05 12 1 0.17 0.18 -0.11 -0.21 -0.24 0.16 -0.11 -0.15 0.11 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 0.02 -0.04 0.07 0.07 0.01 -0.02 -0.03 15 1 0.09 -0.05 -0.10 0.25 -0.14 -0.34 -0.08 0.05 0.14 16 1 0.09 -0.11 -0.05 0.21 -0.37 -0.14 -0.08 0.14 0.05 17 1 -0.01 -0.09 -0.11 -0.01 -0.30 -0.32 0.00 0.09 0.14 25 26 27 A A A Frequencies -- 1388.0500 1453.6071 1453.6404 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3445 1.3061 1.3061 IR Inten -- 0.0026 0.0002 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.06 -0.02 0.02 0.01 -0.02 0.02 0.01 2 1 0.12 0.02 0.27 0.26 -0.12 -0.06 0.29 -0.14 -0.07 3 1 -0.05 -0.09 0.27 -0.03 -0.24 0.03 -0.03 -0.26 0.04 4 1 0.11 -0.17 0.20 0.00 0.13 -0.10 0.01 0.15 -0.11 5 6 0.06 0.00 0.01 0.00 -0.03 -0.03 0.00 0.02 -0.01 6 1 -0.27 -0.02 0.08 0.11 0.38 0.09 0.11 -0.18 -0.10 7 1 -0.25 0.12 -0.05 0.07 0.02 0.38 -0.14 0.10 0.08 8 1 -0.25 -0.06 -0.11 -0.19 -0.04 -0.11 -0.01 -0.22 0.21 9 6 -0.03 -0.06 0.01 -0.02 0.01 0.00 0.02 -0.01 -0.02 10 1 0.00 0.28 -0.06 0.00 0.11 -0.06 -0.02 -0.09 0.29 11 1 0.15 0.24 0.06 0.16 -0.13 -0.09 -0.34 0.13 0.12 12 1 0.17 0.20 -0.13 0.09 -0.09 0.15 0.02 0.15 -0.17 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.04 0.04 0.03 0.00 0.02 -0.01 -0.03 0.02 15 1 0.16 -0.09 -0.22 -0.26 0.07 -0.32 -0.23 0.08 0.05 16 1 0.14 -0.23 -0.09 -0.21 -0.29 -0.03 0.29 -0.01 -0.05 17 1 -0.01 -0.19 -0.21 0.03 0.21 0.11 0.04 0.28 -0.29 28 29 30 A A A Frequencies -- 1453.7227 1461.1457 1461.1742 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3063 1.3123 1.3124 IR Inten -- 0.0002 0.0002 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.02 0.02 0.01 -0.02 -0.02 0.00 2 1 0.01 -0.07 -0.24 0.31 -0.15 -0.09 -0.02 -0.05 -0.19 3 1 -0.03 0.25 0.25 -0.04 -0.27 0.06 -0.02 0.22 0.20 4 1 0.39 0.19 0.02 0.03 0.17 -0.12 0.31 0.14 0.03 5 6 0.00 0.02 -0.02 0.00 -0.02 0.01 0.00 0.01 0.02 6 1 0.15 -0.07 -0.08 -0.13 0.21 0.12 -0.12 -0.27 -0.05 7 1 -0.12 0.11 0.20 0.17 -0.11 -0.09 -0.02 -0.04 -0.34 8 1 -0.07 -0.25 0.19 0.01 0.26 -0.25 0.17 0.09 0.03 9 6 0.02 0.00 0.03 0.03 -0.01 0.00 -0.01 0.00 -0.03 10 1 0.04 -0.20 -0.32 -0.01 -0.15 0.16 -0.03 0.13 0.32 11 1 0.09 0.19 0.07 -0.28 0.18 0.13 -0.15 -0.12 -0.03 12 1 -0.34 0.03 -0.20 -0.09 0.15 -0.21 0.28 0.02 0.12 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 0.00 0.02 -0.02 0.03 0.01 0.01 15 1 0.07 -0.03 -0.06 0.26 -0.09 0.04 -0.13 0.03 -0.27 16 1 -0.16 -0.03 0.02 -0.19 0.09 0.05 -0.26 -0.23 -0.01 17 1 -0.02 -0.11 0.15 -0.04 -0.28 0.21 0.00 0.08 0.18 31 32 33 A A A Frequencies -- 1480.6406 1480.7530 1480.8069 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3447 1.3449 1.3450 IR Inten -- 25.6349 25.6260 25.5911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.00 2 1 0.35 -0.19 -0.16 -0.09 -0.02 -0.21 -0.10 0.03 -0.05 3 1 -0.05 -0.25 0.13 -0.02 0.30 0.23 0.01 0.15 0.02 4 1 0.11 0.24 -0.15 0.36 0.12 0.07 0.08 0.00 0.04 5 6 0.00 0.01 0.01 0.00 -0.03 0.01 0.00 0.00 -0.03 6 1 -0.05 -0.20 -0.05 -0.10 0.33 0.14 0.20 0.15 -0.02 7 1 -0.08 0.02 -0.16 0.19 -0.10 0.05 -0.08 0.11 0.39 8 1 0.08 -0.02 0.08 -0.07 0.22 -0.28 -0.19 -0.24 0.10 9 6 -0.03 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 10 1 0.01 0.19 -0.19 0.00 0.00 0.02 -0.04 0.17 0.38 11 1 0.33 -0.22 -0.16 -0.01 -0.03 -0.01 -0.19 -0.16 -0.03 12 1 0.10 -0.18 0.26 0.01 -0.02 0.02 0.34 0.03 0.13 13 15 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 0.00 -0.01 -0.02 -0.02 0.01 -0.01 0.01 -0.02 15 1 0.17 -0.04 0.23 -0.11 0.06 0.19 0.29 -0.09 0.15 16 1 0.13 0.22 0.03 0.37 0.10 -0.04 -0.03 0.18 0.05 17 1 -0.01 -0.14 -0.07 0.03 0.16 -0.33 -0.04 -0.29 0.07 34 35 36 A A A Frequencies -- 3063.5213 3063.6637 3063.7160 Red. masses -- 1.0331 1.0330 1.0330 Frc consts -- 5.7126 5.7128 5.7130 IR Inten -- 4.8860 4.8702 4.8639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.21 -0.46 0.08 0.00 -0.01 0.00 0.02 0.03 -0.01 3 1 0.50 -0.03 0.05 0.01 0.00 0.00 -0.05 0.00 0.00 4 1 -0.19 0.33 0.33 0.00 0.00 0.00 0.02 -0.03 -0.03 5 6 -0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 6 1 0.04 -0.06 0.17 -0.07 0.11 -0.33 0.06 -0.09 0.28 7 1 0.07 0.17 -0.03 -0.14 -0.32 0.06 0.12 0.26 -0.05 8 1 0.07 -0.12 -0.13 -0.13 0.23 0.23 0.11 -0.20 -0.20 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.01 10 1 -0.12 0.01 -0.01 0.09 -0.01 0.01 0.46 -0.03 0.05 11 1 0.03 -0.03 0.11 -0.02 0.02 -0.08 -0.11 0.14 -0.44 12 1 0.05 -0.08 -0.08 -0.03 0.05 0.05 -0.18 0.30 0.31 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.01 15 1 0.07 0.15 -0.03 0.18 0.40 -0.07 0.06 0.13 -0.02 16 1 0.03 -0.05 0.14 0.10 -0.14 0.42 0.03 -0.05 0.14 17 1 -0.16 0.01 -0.02 -0.44 0.02 -0.05 -0.15 0.01 -0.02 37 38 39 A A A Frequencies -- 3065.7335 3156.8974 3156.9639 Red. masses -- 1.0333 1.1056 1.1056 Frc consts -- 5.7218 6.4916 6.4922 IR Inten -- 0.0074 0.0093 0.0155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 -0.05 -0.01 -0.05 0.03 0.02 2 1 0.11 0.24 -0.04 0.23 0.52 -0.09 -0.03 -0.05 0.01 3 1 -0.27 0.01 -0.03 0.34 -0.03 0.04 0.46 -0.02 0.05 4 1 0.10 -0.18 -0.18 -0.09 0.14 0.16 0.18 -0.34 -0.35 5 6 -0.02 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.01 6 1 0.06 -0.09 0.27 -0.03 0.05 -0.12 -0.04 0.05 -0.17 7 1 0.12 0.26 -0.05 -0.09 -0.20 0.04 0.13 0.28 -0.05 8 1 0.11 -0.19 -0.20 0.13 -0.23 -0.24 -0.05 0.08 0.09 9 6 0.01 0.02 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 10 1 -0.30 0.02 -0.03 0.07 0.00 0.00 -0.35 0.02 -0.04 11 1 0.07 -0.09 0.28 0.05 -0.07 0.20 0.00 0.00 -0.03 12 1 0.11 -0.19 -0.20 -0.06 0.10 0.09 -0.12 0.21 0.22 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 -0.02 0.04 0.02 0.01 0.01 0.03 -0.02 15 1 0.12 0.26 -0.05 -0.11 -0.25 0.05 -0.11 -0.25 0.04 16 1 0.06 -0.09 0.27 -0.01 0.03 -0.08 0.06 -0.07 0.22 17 1 -0.29 0.01 -0.03 -0.37 0.02 -0.04 -0.03 0.01 -0.01 40 41 42 A A A Frequencies -- 3157.4691 3157.5089 3157.5826 Red. masses -- 1.1040 1.1039 1.1040 Frc consts -- 6.4847 6.4841 6.4851 IR Inten -- 0.0098 0.0029 0.0335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.02 0.02 0.01 0.00 -0.03 -0.01 0.00 2 1 -0.09 -0.18 0.04 -0.06 -0.14 0.03 0.10 0.23 -0.04 3 1 0.16 0.00 0.02 -0.15 0.01 -0.02 0.30 -0.02 0.04 4 1 0.13 -0.24 -0.25 0.01 0.00 -0.01 0.01 -0.03 -0.03 5 6 0.00 0.01 -0.02 0.00 0.03 0.04 0.01 0.04 -0.04 6 1 0.05 -0.07 0.20 -0.06 0.09 -0.26 0.11 -0.14 0.42 7 1 -0.04 -0.08 0.01 -0.09 -0.19 0.04 -0.17 -0.37 0.06 8 1 -0.05 0.09 0.08 0.19 -0.32 -0.32 -0.01 0.03 0.02 9 6 -0.01 0.00 -0.04 0.03 -0.02 -0.04 0.04 -0.01 0.03 10 1 0.16 -0.01 0.01 -0.22 0.01 -0.03 -0.40 0.02 -0.04 11 1 0.07 -0.11 0.31 0.06 -0.08 0.23 -0.08 0.13 -0.38 12 1 -0.07 0.11 0.11 -0.17 0.31 0.31 0.01 0.00 0.00 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.04 0.05 -0.04 -0.02 0.00 -0.02 -0.02 0.01 15 1 0.12 0.25 -0.04 0.13 0.30 -0.05 0.11 0.24 -0.04 16 1 -0.13 0.18 -0.56 0.00 -0.01 0.02 -0.02 0.02 -0.06 17 1 -0.32 0.01 -0.02 0.35 -0.03 0.04 0.20 -0.02 0.02 43 44 45 A A A Frequencies -- 3159.3258 3159.3624 3159.5949 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4958 6.4960 6.4971 IR Inten -- 3.6814 3.6874 3.7185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 -0.04 0.02 0.02 0.00 0.00 0.00 2 1 0.18 0.40 -0.07 -0.01 0.00 0.00 -0.01 -0.03 0.01 3 1 0.21 -0.02 0.02 0.38 -0.02 0.05 0.01 0.00 0.00 4 1 -0.09 0.14 0.16 0.14 -0.25 -0.26 0.01 -0.01 -0.01 5 6 0.00 -0.05 -0.01 0.00 0.02 0.03 0.01 0.02 -0.05 6 1 -0.02 0.02 -0.08 -0.04 0.06 -0.16 0.11 -0.15 0.45 7 1 0.19 0.40 -0.07 -0.05 -0.10 0.02 -0.11 -0.25 0.04 8 1 -0.13 0.22 0.23 0.12 -0.20 -0.20 -0.08 0.14 0.13 9 6 -0.01 0.00 -0.02 -0.05 0.03 0.02 -0.02 0.00 -0.05 10 1 0.12 -0.01 0.01 0.46 -0.02 0.05 0.25 -0.01 0.02 11 1 0.05 -0.07 0.20 -0.01 0.01 0.00 0.10 -0.15 0.44 12 1 -0.05 0.08 0.07 0.17 -0.31 -0.31 -0.08 0.14 0.13 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.03 0.01 -0.03 -0.01 -0.01 -0.02 0.03 -0.04 15 1 0.16 0.38 -0.06 0.06 0.13 -0.03 -0.10 -0.21 0.03 16 1 -0.02 0.01 -0.06 0.02 -0.04 0.12 0.10 -0.13 0.42 17 1 0.34 -0.03 0.04 0.29 -0.02 0.03 0.22 -0.01 0.02 ------------------- - 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 15 and mass 30.97376 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.29719 545.37366 545.61586 X 0.99950 -0.03140 0.00443 Y 0.03144 0.99947 -0.00828 Z -0.00416 0.00841 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15884 0.15882 0.15875 Rotational constants (GHZ): 3.30965 3.30918 3.30771 Zero-point vibrational energy 400891.3 (Joules/Mol) 95.81532 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.52 275.42 275.85 276.51 318.05 (Kelvin) 318.42 386.68 387.17 387.41 883.88 1084.91 1085.76 1087.41 1182.04 1182.30 1182.65 1398.21 1398.36 1457.32 1457.35 1457.48 1957.09 1957.31 1957.86 1997.09 2091.41 2091.46 2091.58 2102.26 2102.30 2130.31 2130.47 2130.55 4407.72 4407.92 4408.00 4410.90 4542.07 4542.16 4542.89 4542.95 4543.05 4545.56 4545.61 4545.95 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= 0.121138 Sum of electronic and zero-point Energies= -500.674319 Sum of electronic and thermal Energies= -500.665781 Sum of electronic and thermal Enthalpies= -500.664837 Sum of electronic and thermal Free Energies= -500.705873 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.173 30.310 86.367 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 20.341 Vibration 1 0.620 1.896 2.597 Vibration 2 0.634 1.852 2.214 Vibration 3 0.634 1.851 2.211 Vibration 4 0.634 1.851 2.207 Vibration 5 0.648 1.809 1.950 Vibration 6 0.648 1.809 1.948 Vibration 7 0.673 1.731 1.604 Vibration 8 0.673 1.730 1.602 Vibration 9 0.674 1.730 1.601 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.190866D-55 -55.719271 -128.298363 Total V=0 0.326411D+15 14.513765 33.419179 Vib (Bot) 0.387502D-68 -68.411726 -157.523821 Vib (Bot) 1 0.129708D+01 0.112967 0.260117 Vib (Bot) 2 0.104497D+01 0.019104 0.043989 Vib (Bot) 3 0.104324D+01 0.018385 0.042334 Vib (Bot) 4 0.104057D+01 0.017272 0.039771 Vib (Bot) 5 0.894413D+00 -0.048462 -0.111588 Vib (Bot) 6 0.893282D+00 -0.049012 -0.112853 Vib (Bot) 7 0.719547D+00 -0.142941 -0.329133 Vib (Bot) 8 0.718516D+00 -0.143564 -0.330568 Vib (Bot) 9 0.718016D+00 -0.143866 -0.331263 Vib (Bot) 10 0.239474D+00 -0.620741 -1.429309 Vib (V=0) 0.662689D+02 1.821310 4.193721 Vib (V=0) 1 0.189012D+01 0.276488 0.636638 Vib (V=0) 2 0.165843D+01 0.219698 0.505873 Vib (V=0) 3 0.165687D+01 0.219289 0.504932 Vib (V=0) 4 0.165447D+01 0.218658 0.503478 Vib (V=0) 5 0.152468D+01 0.183179 0.421786 Vib (V=0) 6 0.152370D+01 0.182898 0.421138 Vib (V=0) 7 0.137621D+01 0.138685 0.319335 Vib (V=0) 8 0.137537D+01 0.138418 0.318720 Vib (V=0) 9 0.137496D+01 0.138289 0.318422 Vib (V=0) 10 0.105439D+01 0.023001 0.052962 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144196D+06 5.158954 11.878930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058659 -0.000101428 -0.000326100 2 1 -0.000002176 0.000005843 0.000016209 3 1 -0.000000703 -0.000007570 0.000000842 4 1 0.000007383 0.000009973 0.000019300 5 6 -0.000262117 0.000006291 -0.000061854 6 1 0.000002899 -0.000012246 0.000006208 7 1 0.000009834 0.000000861 0.000011358 8 1 -0.000003639 -0.000004973 0.000011584 9 6 0.000072481 -0.000143117 -0.000063505 10 1 0.000001174 0.000004078 0.000004484 11 1 -0.000005231 -0.000000975 0.000010442 12 1 -0.000009146 0.000008666 0.000004163 13 15 0.000246580 0.000229197 0.000356021 14 6 0.000009222 0.000009842 0.000006058 15 1 -0.000002644 -0.000005307 -0.000003999 16 1 -0.000000725 0.000009185 0.000003645 17 1 -0.000004535 -0.000008322 0.000005144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356021 RMS 0.000095467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00093 0.00146 0.00147 0.00147 0.00415 Eigenvalues --- 0.00416 0.00712 0.00714 0.00715 0.03869 Eigenvalues --- 0.03870 0.03871 0.03919 0.05228 0.05230 Eigenvalues --- 0.05234 0.06185 0.06186 0.09886 0.09887 Eigenvalues --- 0.09888 0.10170 0.10171 0.10172 0.11144 Eigenvalues --- 0.11144 0.15984 0.15987 0.15989 0.20334 Eigenvalues --- 0.35727 0.35741 0.35766 0.56656 0.64878 Eigenvalues --- 0.64943 0.65062 0.72714 0.72718 0.72725 Eigenvalues --- 0.83496 0.83503 0.83537 0.86506 0.86510 Angle between quadratic step and forces= 74.08 degrees. Linear search not attempted -- first point. TrRot= -0.000021 -0.000003 0.000011 -0.000002 0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.75346 -0.00006 0.00000 0.00015 0.00012 -0.75334 Y1 -1.05071 -0.00010 0.00000 -0.00023 -0.00024 -1.05095 Z1 -3.17830 -0.00033 0.00000 -0.00117 -0.00116 -3.17946 X2 0.07557 0.00000 0.00000 0.00061 0.00057 0.07614 Y2 -2.91204 0.00001 0.00000 -0.00006 -0.00006 -2.91210 Z2 -3.52011 0.00002 0.00000 -0.00068 -0.00067 -3.52078 X3 -2.80254 0.00000 0.00000 0.00022 0.00018 -2.80235 Y3 -1.17382 -0.00001 0.00000 -0.00035 -0.00035 -1.17417 Z3 -3.41225 0.00000 0.00000 -0.00143 -0.00141 -3.41366 X4 0.00208 0.00001 0.00000 0.00068 0.00064 0.00272 Y4 0.28607 0.00001 0.00000 0.00039 0.00039 0.28645 Z4 -4.56060 0.00002 0.00000 -0.00024 -0.00023 -4.56083 X5 3.40874 -0.00026 0.00000 -0.00114 -0.00116 3.40759 Y5 0.19544 0.00001 0.00000 -0.00009 -0.00011 0.19534 Z5 0.36324 -0.00006 0.00000 -0.00019 -0.00019 0.36305 X6 3.87794 0.00000 0.00000 -0.00051 -0.00052 3.87742 Y6 0.82817 -0.00001 0.00000 -0.00244 -0.00246 0.82571 Z6 2.27315 0.00001 0.00000 0.00047 0.00047 2.27362 X7 4.25841 0.00001 0.00000 -0.00068 -0.00070 4.25771 Y7 -1.65988 0.00000 0.00000 0.00044 0.00043 -1.65945 Z7 0.04044 0.00001 0.00000 -0.00224 -0.00224 0.03821 X8 4.18610 0.00000 0.00000 -0.00118 -0.00120 4.18490 Y8 1.53838 0.00000 0.00000 0.00148 0.00147 1.53985 Z8 -1.00087 0.00001 0.00000 0.00137 0.00137 -0.99950 X9 -1.38800 0.00007 0.00000 0.00039 0.00038 -1.38761 Y9 3.09288 -0.00014 0.00000 -0.00046 -0.00046 3.09242 Z9 0.54202 -0.00006 0.00000 -0.00011 -0.00009 0.54193 X10 -3.44028 0.00000 0.00000 0.00038 0.00037 -3.43990 Y10 2.99083 0.00000 0.00000 -0.00021 -0.00021 2.99062 Z10 0.32727 0.00000 0.00000 -0.00017 -0.00014 0.32712 X11 -0.94220 -0.00001 0.00000 -0.00002 -0.00002 -0.94221 Y11 3.73964 0.00000 0.00000 -0.00044 -0.00044 3.73920 Z11 2.45284 0.00001 0.00000 0.00004 0.00005 2.45290 X12 -0.63520 -0.00001 0.00000 0.00036 0.00035 -0.63485 Y12 4.45075 0.00001 0.00000 -0.00013 -0.00014 4.45061 Z12 -0.82103 0.00000 0.00000 0.00020 0.00021 -0.82082 X13 -0.00007 0.00025 0.00000 0.00007 0.00005 -0.00002 Y13 -0.00005 0.00023 0.00000 0.00015 0.00015 0.00010 Z13 -0.00027 0.00036 0.00000 0.00042 0.00043 0.00016 X14 -1.26696 0.00001 0.00000 0.00020 0.00018 -1.26678 Y14 -2.23733 0.00001 0.00000 0.00045 0.00045 -2.23688 Z14 2.27380 0.00001 0.00000 0.00078 0.00079 2.27459 X15 -0.44124 0.00000 0.00000 0.00014 0.00011 -0.44113 Y15 -4.10485 -0.00001 0.00000 0.00037 0.00037 -4.10448 Z15 1.95924 0.00000 0.00000 0.00097 0.00098 1.96023 X16 -0.82084 0.00000 0.00000 0.00050 0.00049 -0.82035 Y16 -1.61910 0.00001 0.00000 0.00092 0.00092 -1.61817 Z16 4.19398 0.00000 0.00000 0.00058 0.00059 4.19457 X17 -3.31868 0.00000 0.00000 0.00016 0.00014 -3.31854 Y17 -2.36506 -0.00001 0.00000 0.00028 0.00028 -2.36478 Z17 2.06744 0.00001 0.00000 0.00121 0.00123 2.06867 Item Value Threshold Converged? 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 16 minutes 38.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:35:58 2015.