Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88673/Gau-15721.inp" -scrdir="/home/scan-user-1/run/88673/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15722. 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 27-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6614194.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5,140=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]+ Frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.23206 1.27322 -0.40321 H 0.73071 2.17677 -0.76028 H 1.81847 1.51921 0.48609 H 1.90471 0.90676 -1.18334 C -1.10898 0.6197 1.29917 H -1.62217 1.52033 0.95159 H -1.85328 -0.14165 1.54735 H -0.53326 0.86121 2.19664 C -0.9695 -0.39677 -1.48455 H -0.30955 -0.77054 -2.27202 H -1.71365 -1.1627 -1.25019 H -1.48182 0.49952 -1.84419 C 0.84637 -1.49625 0.58865 H 1.43255 -1.26546 1.48218 H 0.11183 -2.268 0.834 H 1.5151 -1.87453 -0.18908 P 0.00005 -0.00002 0.00006 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 1.232055 1.273222 -0.403210 2 1 0 0.730705 2.176772 -0.760284 3 1 0 1.818466 1.519208 0.486094 4 1 0 1.904712 0.906758 -1.183338 5 6 0 -1.108980 0.619695 1.299167 6 1 0 -1.622168 1.520332 0.951591 7 1 0 -1.853282 -0.141648 1.547354 8 1 0 -0.533261 0.861207 2.196637 9 6 0 -0.969498 -0.396768 -1.484547 10 1 0 -0.309548 -0.770541 -2.272022 11 1 0 -1.713650 -1.162698 -1.250188 12 1 0 -1.481817 0.499518 -1.844190 13 6 0 0.846367 -1.496250 0.588647 14 1 0 1.432552 -1.265458 1.482178 15 1 0 0.111834 -2.267999 0.834004 16 1 0 1.515100 -1.874529 -0.189083 17 15 0 0.000046 -0.000021 0.000061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.093274 1.780189 0.000000 4 H 1.093327 1.780506 1.780319 0.000000 5 C 2.967428 3.170216 3.168620 3.915045 0.000000 6 H 3.169091 2.982858 3.471981 4.168126 1.093306 7 H 3.914826 4.168603 4.167307 4.762179 1.093264 8 H 3.169432 3.474436 2.981534 4.167735 1.093267 9 C 2.967321 3.168336 3.914988 3.170330 2.966769 10 H 3.169537 3.471906 4.168765 2.983540 3.914746 11 H 3.915132 4.167366 4.762682 4.168892 3.168874 12 H 3.168618 2.980484 4.166756 3.474356 3.167672 13 C 2.966903 3.914599 3.169934 3.167724 2.967397 14 H 3.168562 4.167754 2.982529 3.470797 3.169650 15 H 3.914823 4.762431 4.168521 4.166913 3.169470 16 H 3.167697 4.165884 3.473521 2.979245 3.914312 17 P 1.817036 2.418763 2.418871 2.418767 1.817048 6 7 8 9 10 6 H 0.000000 7 H 1.780597 0.000000 8 H 1.780535 1.780377 0.000000 9 C 3.167968 3.168372 3.914578 0.000000 10 H 4.166863 4.167284 4.762516 1.093324 0.000000 11 H 3.472009 2.981322 4.167747 1.093314 1.780290 12 H 2.979623 3.471549 4.166397 1.093226 1.780535 13 C 3.914736 3.168938 3.169639 2.967214 3.169577 14 H 4.168149 3.473313 2.982881 3.914834 4.168198 15 H 4.167978 2.981932 3.473449 3.169616 3.473808 16 H 4.761163 4.167024 4.167936 3.167843 2.981068 17 P 2.418359 2.418470 2.418900 1.816999 2.419072 11 12 13 14 15 11 H 0.000000 12 H 1.780322 0.000000 13 C 3.169583 3.914362 0.000000 14 H 4.168329 4.761661 1.093287 0.000000 15 H 2.982941 4.167925 1.093314 1.780313 0.000000 16 H 3.472387 4.166172 1.093235 1.780701 1.780641 17 P 2.419028 2.417999 1.816974 2.418693 2.419025 16 17 16 H 0.000000 17 P 2.417632 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 1.231890 -1.273472 0.402926 2 1 0 0.730419 -2.177055 0.759747 3 1 0 1.818304 -1.519298 -0.486421 4 1 0 1.904561 -0.907290 1.183173 5 6 0 -1.109006 -0.619227 -1.299367 6 1 0 -1.622313 -1.519893 -0.952043 7 1 0 -1.853209 0.142268 -1.547385 8 1 0 -0.533283 -0.860575 -2.196879 9 6 0 -0.969505 0.396499 1.484615 10 1 0 -0.309539 0.769990 2.272210 11 1 0 -1.713558 1.162578 1.250427 12 1 0 -1.481943 -0.499820 1.844007 13 6 0 0.846566 1.496302 -0.588229 14 1 0 1.432756 1.265672 -1.481798 15 1 0 0.112133 2.268201 -0.833413 16 1 0 1.515315 1.874300 0.189623 17 15 0 0.000046 0.000021 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3078634 3.3068906 3.3067172 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 262.6168146013 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-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) = -500.827013854 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.10530256D+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=48718467. 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 2.04D+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= 6.08D-03 2.06D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.80D-06 4.64D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.29D-09 1.03D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.97D-12 4.61D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.55D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 60.54 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 -- -77.34288 -10.37618 -10.37616 -10.37616 -10.37615 Alpha occ. eigenvalues -- -6.80827 -4.96982 -4.96982 -4.96982 -0.99257 Alpha occ. eigenvalues -- -0.89082 -0.89079 -0.89078 -0.73296 -0.63372 Alpha occ. eigenvalues -- -0.63368 -0.63365 -0.60226 -0.60226 -0.57883 Alpha occ. eigenvalues -- -0.57879 -0.57876 -0.53925 -0.53921 -0.53915 Alpha virt. eigenvalues -- -0.11014 -0.11012 -0.11011 -0.10154 -0.05141 Alpha virt. eigenvalues -- -0.04124 -0.04116 -0.03828 -0.03823 -0.03821 Alpha virt. eigenvalues -- 0.00629 0.00631 0.00632 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02561 0.19716 0.19717 0.19731 0.24749 Alpha virt. eigenvalues -- 0.24752 0.29685 0.43566 0.43570 0.43576 Alpha virt. eigenvalues -- 0.46719 0.46736 0.46741 0.47382 0.56971 Alpha virt. eigenvalues -- 0.56976 0.57658 0.57672 0.57678 0.68544 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69742 0.69743 0.69754 Alpha virt. eigenvalues -- 0.71107 0.71583 0.71585 0.71587 0.74103 Alpha virt. eigenvalues -- 0.74108 0.81593 0.81603 0.81603 1.09527 Alpha virt. eigenvalues -- 1.09571 1.09578 1.22824 1.22827 1.22829 Alpha virt. eigenvalues -- 1.23849 1.30712 1.30718 1.50555 1.50568 Alpha virt. eigenvalues -- 1.50576 1.75075 1.85223 1.85225 1.85227 Alpha virt. eigenvalues -- 1.85323 1.87401 1.87409 1.87987 1.87990 Alpha virt. eigenvalues -- 1.87994 1.93261 1.93262 1.93265 1.96497 Alpha virt. eigenvalues -- 1.96504 1.96516 2.14686 2.14696 2.14705 Alpha virt. eigenvalues -- 2.19100 2.19112 2.19116 2.19418 2.19419 Alpha virt. eigenvalues -- 2.41922 2.47451 2.47470 2.47486 2.61138 Alpha virt. eigenvalues -- 2.61142 2.65361 2.65372 2.65378 2.67366 Alpha virt. eigenvalues -- 2.67384 2.67392 2.95824 3.00652 3.00663 Alpha virt. eigenvalues -- 3.00668 3.22451 3.22454 3.22461 3.24320 Alpha virt. eigenvalues -- 3.24323 3.25150 3.25152 3.25159 3.34961 Alpha virt. eigenvalues -- 4.26248 4.27319 4.27336 4.27338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135759 0.377514 0.377520 0.377513 -0.032194 -0.001788 2 H 0.377514 0.484063 -0.016376 -0.016352 -0.001783 0.000783 3 H 0.377520 -0.016376 0.484030 -0.016369 -0.001792 -0.000137 4 H 0.377513 -0.016352 -0.016369 0.484045 0.001663 0.000005 5 C -0.032194 -0.001783 -0.001792 0.001663 5.135544 0.377519 6 H -0.001788 0.000783 -0.000137 0.000005 0.377519 0.484131 7 H 0.001664 0.000005 0.000006 -0.000029 0.377525 -0.016356 8 H -0.001788 -0.000137 0.000786 0.000006 0.377551 -0.016354 9 C -0.032177 -0.001795 0.001663 -0.001783 -0.032218 -0.001796 10 H -0.001787 -0.000138 0.000006 0.000781 0.001664 0.000006 11 H 0.001663 0.000006 -0.000029 0.000005 -0.001790 -0.000137 12 H -0.001794 0.000787 0.000006 -0.000136 -0.001796 0.000789 13 C -0.032207 0.001665 -0.001785 -0.001796 -0.032184 0.001666 14 H -0.001789 0.000006 0.000783 -0.000138 -0.001786 0.000005 15 H 0.001664 -0.000029 0.000005 0.000006 -0.001788 0.000006 16 H -0.001798 0.000006 -0.000137 0.000789 0.001667 -0.000029 17 P 0.345126 -0.021451 -0.021432 -0.021437 0.345066 -0.021467 7 8 9 10 11 12 1 C 0.001664 -0.001788 -0.032177 -0.001787 0.001663 -0.001794 2 H 0.000005 -0.000137 -0.001795 -0.000138 0.000006 0.000787 3 H 0.000006 0.000786 0.001663 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001783 0.000781 0.000005 -0.000136 5 C 0.377525 0.377551 -0.032218 0.001664 -0.001790 -0.001796 6 H -0.016356 -0.016354 -0.001796 0.000006 -0.000137 0.000789 7 H 0.484102 -0.016369 -0.001789 0.000006 0.000785 -0.000137 8 H -0.016369 0.484050 0.001665 -0.000029 0.000006 0.000006 9 C -0.001789 0.001665 5.135670 0.377528 0.377521 0.377518 10 H 0.000006 -0.000029 0.377528 0.484040 -0.016375 -0.016348 11 H 0.000785 0.000006 0.377521 -0.016375 0.484036 -0.016371 12 H -0.000137 0.000006 0.377518 -0.016348 -0.016371 0.484148 13 C -0.001792 -0.001788 -0.032206 -0.001787 -0.001785 0.001666 14 H -0.000137 0.000783 0.001665 0.000005 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001787 -0.000137 0.000783 0.000006 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000137 0.000006 17 P -0.021464 -0.021450 0.345107 -0.021438 -0.021425 -0.021489 13 14 15 16 17 1 C -0.032207 -0.001789 0.001664 -0.001798 0.345126 2 H 0.001665 0.000006 -0.000029 0.000006 -0.021451 3 H -0.001785 0.000783 0.000005 -0.000137 -0.021432 4 H -0.001796 -0.000138 0.000006 0.000789 -0.021437 5 C -0.032184 -0.001786 -0.001788 0.001667 0.345066 6 H 0.001666 0.000005 0.000006 -0.000029 -0.021467 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021464 8 H -0.001788 0.000783 -0.000137 0.000006 -0.021450 9 C -0.032206 0.001665 -0.001787 -0.001797 0.345107 10 H -0.001787 0.000005 -0.000137 0.000786 -0.021438 11 H -0.001785 0.000006 0.000783 -0.000137 -0.021425 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021489 13 C 5.135536 0.377532 0.377541 0.377518 0.345093 14 H 0.377532 0.484066 -0.016377 -0.016341 -0.021456 15 H 0.377541 -0.016377 0.484024 -0.016344 -0.021447 16 H 0.377518 -0.016341 -0.016344 0.484146 -0.021490 17 P 0.345093 -0.021456 -0.021447 -0.021490 13.151651 Mulliken charges: 1 1 C -0.511103 2 H 0.193228 3 H 0.193252 4 H 0.193228 5 C -0.510869 6 H 0.193155 7 H 0.193189 8 H 0.193196 9 C -0.510988 10 H 0.193217 11 H 0.193239 12 H 0.193169 13 C -0.510886 14 H 0.193202 15 H 0.193227 16 H 0.193143 17 P 0.725402 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068605 5 C 0.068671 9 C 0.068636 13 C 0.068685 17 P 0.725402 APT charges: 1 1 C -0.269205 2 H 0.068756 3 H 0.068808 4 H 0.068786 5 C -0.269067 6 H 0.068698 7 H 0.068736 8 H 0.068809 9 C -0.269199 10 H 0.068826 11 H 0.068786 12 H 0.068633 13 C -0.269133 14 H 0.068806 15 H 0.068844 16 H 0.068647 17 P 1.251468 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062855 5 C -0.062823 9 C -0.062953 13 C -0.062837 17 P 1.251468 Electronic spatial extent (au): = 603.3730 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0005 Z= 0.0004 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2632 YY= -31.2650 ZZ= -31.2656 XY= -0.0038 XZ= -0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0014 YY= -0.0004 ZZ= -0.0010 XY= -0.0038 XZ= -0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0899 YYY= 0.4717 ZZZ= 0.3963 XYY= 1.4217 XXY= -0.5409 XXZ= 0.0010 XZZ= -1.5083 YZZ= 0.0666 YYZ= -0.3984 XYZ= -1.2175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.1730 YYYY= -239.6962 ZZZZ= -239.5595 XXXY= -2.4385 XXXZ= 1.9960 YYYX= 1.1722 YYYZ= -5.8792 ZZZX= -2.0332 ZZZY= 5.5573 XXYY= -74.8469 XXZZ= -74.9496 YYZZ= -81.2682 XXYZ= 0.3287 YYXZ= 0.0308 ZZXY= 1.2036 N-N= 2.626168146013D+02 E-N=-1.693449153145D+03 KE= 4.978512826331D+02 Exact polarizability: 60.544 -0.004 60.539 0.001 0.000 60.537 Approx polarizability: 83.328 -0.003 83.327 0.002 0.002 83.324 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.6924 -0.0018 0.0026 0.0027 16.9158 20.2183 Low frequencies --- 154.7174 186.7327 191.8493 Diagonal vibrational polarizability: 3.5307852 3.5301783 3.5343858 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 -- 154.6819 186.7180 191.7933 Red. masses -- 1.0087 1.0258 1.0258 Frc consts -- 0.0142 0.0211 0.0222 IR Inten -- 0.0000 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.01 2 1 0.01 0.09 0.26 -0.04 0.01 0.05 0.03 0.14 0.39 3 1 -0.19 -0.20 -0.06 -0.06 -0.07 -0.02 -0.29 -0.30 -0.12 4 1 0.17 0.10 -0.19 0.02 -0.02 -0.04 0.27 0.16 -0.32 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 -0.01 6 1 0.22 -0.17 -0.11 0.22 -0.15 -0.13 -0.25 0.20 0.10 7 1 -0.17 -0.11 0.19 -0.18 -0.09 0.21 0.22 0.14 -0.25 8 1 -0.03 0.27 -0.10 -0.04 0.31 -0.11 0.06 -0.30 0.11 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 10 1 0.05 -0.30 0.11 -0.05 0.44 -0.16 -0.03 0.10 -0.04 11 1 0.21 0.23 0.08 -0.29 -0.31 -0.11 -0.10 -0.12 -0.02 12 1 -0.25 0.08 -0.18 0.36 -0.09 0.27 0.11 -0.06 0.07 13 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.02 14 1 0.20 -0.05 0.15 0.15 -0.04 0.10 0.07 0.01 0.07 15 1 -0.02 -0.09 -0.25 0.02 -0.05 -0.14 -0.01 -0.02 -0.05 16 1 -0.20 0.16 0.09 -0.10 0.07 0.07 -0.08 0.05 0.07 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 -- 195.7239 220.6892 221.1798 Red. masses -- 1.0265 2.3282 2.3321 Frc consts -- 0.0232 0.0668 0.0672 IR Inten -- 0.0002 0.0008 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.09 0.12 0.09 -0.09 -0.04 0.14 2 1 -0.01 -0.09 -0.26 0.21 0.08 0.16 -0.22 0.04 0.18 3 1 0.16 0.18 0.03 0.16 0.12 0.14 -0.02 -0.19 0.23 4 1 -0.15 -0.11 0.16 0.01 0.29 0.08 -0.15 -0.03 0.19 5 6 -0.02 0.01 0.01 -0.11 0.13 0.02 0.09 0.09 -0.12 6 1 -0.16 0.12 0.08 -0.17 0.15 -0.01 0.02 0.08 -0.27 7 1 0.11 0.09 -0.12 -0.06 0.23 0.17 0.15 0.14 -0.15 8 1 0.00 -0.18 0.07 -0.22 0.17 -0.06 0.20 0.16 -0.07 9 6 0.02 0.00 0.02 -0.08 -0.15 -0.01 0.12 -0.07 0.10 10 1 0.04 -0.01 0.00 -0.16 -0.18 0.08 0.23 -0.12 0.03 11 1 0.02 0.00 0.04 -0.14 -0.20 0.03 0.08 -0.07 0.27 12 1 0.03 -0.01 0.02 -0.01 -0.24 -0.14 0.20 -0.11 0.11 13 6 -0.01 0.00 -0.01 0.10 -0.10 -0.11 -0.12 0.02 -0.12 14 1 0.36 -0.10 0.26 0.07 -0.28 -0.08 -0.21 0.01 -0.18 15 1 -0.04 -0.17 -0.46 0.19 -0.05 -0.21 -0.22 -0.07 -0.10 16 1 -0.36 0.28 0.16 0.14 -0.08 -0.15 -0.06 0.14 -0.23 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 -- 266.9167 269.6006 269.9701 Red. masses -- 2.4646 2.4742 2.4773 Frc consts -- 0.1035 0.1060 0.1064 IR Inten -- 1.7517 1.7613 1.7673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.09 -0.11 -0.04 0.08 0.09 -0.08 0.08 2 1 -0.14 -0.08 -0.19 -0.34 0.09 0.10 0.06 -0.06 0.12 3 1 -0.17 -0.08 -0.20 -0.04 -0.24 0.19 0.14 -0.14 0.13 4 1 0.12 -0.35 -0.11 -0.16 -0.10 0.15 0.03 -0.02 0.10 5 6 0.09 0.04 0.10 -0.07 -0.08 0.11 -0.09 0.12 0.04 6 1 0.09 0.04 0.09 0.04 -0.05 0.37 -0.21 0.17 0.00 7 1 0.09 0.04 0.08 -0.16 -0.17 0.13 0.01 0.28 0.24 8 1 0.11 0.04 0.11 -0.24 -0.22 0.04 -0.27 0.13 -0.08 9 6 -0.15 -0.03 -0.02 0.03 -0.13 -0.06 0.00 0.07 -0.13 10 1 -0.36 -0.01 0.14 -0.03 -0.19 0.01 -0.09 0.15 -0.10 11 1 -0.17 -0.10 -0.16 -0.06 -0.18 0.05 0.07 0.08 -0.34 12 1 -0.15 -0.10 -0.17 0.12 -0.25 -0.21 -0.11 0.16 -0.06 13 6 -0.04 0.02 -0.14 0.06 0.13 0.01 -0.13 0.05 0.04 14 1 -0.15 -0.11 -0.19 0.10 0.23 0.02 -0.12 0.28 -0.01 15 1 -0.13 -0.08 -0.20 0.04 0.13 0.06 -0.33 -0.10 0.15 16 1 0.05 0.22 -0.31 0.01 0.08 0.08 -0.20 0.15 0.05 17 15 0.07 0.05 0.10 0.06 0.07 -0.08 0.09 -0.09 -0.02 10 11 12 A A A Frequencies -- 613.1739 753.0253 754.0721 Red. masses -- 3.9147 3.5774 3.5839 Frc consts -- 0.8672 1.1952 1.2007 IR Inten -- 0.0000 4.1303 4.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.18 0.06 0.08 -0.12 -0.01 -0.16 0.18 -0.09 2 1 0.16 -0.18 0.06 0.18 -0.13 0.12 -0.25 0.25 -0.03 3 1 0.17 -0.17 0.05 0.24 -0.17 0.11 -0.06 0.05 0.02 4 1 0.17 -0.17 0.06 -0.07 0.11 0.01 -0.26 0.24 -0.03 5 6 -0.16 -0.09 -0.18 0.20 0.12 0.23 0.04 -0.02 -0.01 6 1 -0.15 -0.09 -0.17 0.22 0.12 0.26 -0.06 0.06 0.05 7 1 -0.15 -0.08 -0.18 0.18 0.09 0.22 0.10 0.11 0.21 8 1 -0.15 -0.08 -0.18 0.20 0.10 0.24 -0.19 -0.04 -0.16 9 6 -0.14 0.06 0.21 -0.10 0.02 0.07 -0.13 0.04 0.24 10 1 -0.13 0.06 0.20 0.11 -0.03 -0.08 -0.21 0.11 0.28 11 1 -0.14 0.06 0.20 -0.09 0.09 0.26 -0.08 0.05 0.08 12 1 -0.13 0.05 0.20 -0.05 0.05 0.22 -0.22 0.10 0.26 13 6 0.12 0.21 -0.08 0.00 0.05 -0.06 0.03 -0.04 -0.02 14 1 0.12 0.20 -0.08 0.15 0.16 0.00 0.06 0.24 -0.07 15 1 0.11 0.21 -0.08 0.13 0.19 0.00 -0.15 -0.17 0.12 16 1 0.12 0.20 -0.08 -0.08 -0.18 0.12 -0.08 0.03 0.05 17 15 0.00 0.00 0.00 -0.10 -0.04 -0.14 0.13 -0.10 -0.07 13 14 15 A A A Frequencies -- 754.2380 820.6919 821.6854 Red. masses -- 3.5881 1.1707 1.1708 Frc consts -- 1.2026 0.4646 0.4657 IR Inten -- 4.2474 0.0053 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.08 -0.01 -0.05 -0.05 -0.03 0.00 -0.01 -0.01 2 1 0.11 -0.05 0.00 0.31 -0.17 0.16 0.02 0.00 0.04 3 1 -0.16 0.27 -0.08 0.14 0.09 0.06 0.05 -0.03 0.03 4 1 -0.11 0.21 -0.10 -0.20 0.37 -0.08 -0.06 0.07 0.00 5 6 0.02 -0.02 0.06 -0.03 0.06 0.00 0.03 0.04 -0.05 6 1 -0.13 -0.04 -0.20 0.21 -0.04 0.12 0.18 0.10 0.35 7 1 0.16 0.12 0.09 -0.20 -0.21 -0.29 -0.14 -0.10 0.05 8 1 0.12 0.14 0.09 0.18 -0.06 0.17 -0.23 -0.20 -0.14 9 6 0.06 -0.07 -0.09 0.03 0.02 0.01 -0.04 -0.05 -0.01 10 1 0.11 0.03 -0.19 -0.15 0.01 0.16 0.21 0.05 -0.26 11 1 0.18 0.00 -0.25 -0.04 -0.07 -0.06 0.13 0.11 -0.02 12 1 -0.07 0.08 0.09 0.04 -0.06 -0.16 -0.13 0.15 0.34 13 6 0.16 0.26 -0.10 0.05 -0.03 0.01 0.01 0.03 0.07 14 1 0.14 0.26 -0.11 -0.04 0.18 -0.10 -0.22 -0.33 0.01 15 1 0.12 0.23 -0.11 -0.24 -0.27 0.10 -0.02 -0.08 -0.16 16 1 0.16 0.32 -0.13 -0.02 0.23 -0.06 0.21 0.28 -0.23 17 15 -0.06 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.9564 970.6675 972.7443 Red. masses -- 1.1711 1.3009 1.2992 Frc consts -- 0.4662 0.7222 0.7243 IR Inten -- 0.0043 0.0040 0.0122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.07 0.05 0.06 0.03 0.03 0.01 -0.07 2 1 0.22 -0.20 -0.09 -0.24 0.15 -0.13 -0.18 0.17 0.06 3 1 -0.26 0.33 -0.18 -0.12 -0.07 -0.05 0.22 -0.27 0.13 4 1 0.21 -0.09 -0.10 0.18 -0.29 0.08 -0.17 0.07 0.07 5 6 0.03 -0.01 -0.02 -0.06 0.05 0.02 -0.03 -0.05 0.05 6 1 -0.02 0.07 0.10 0.13 -0.07 -0.01 -0.20 -0.09 -0.31 7 1 0.04 0.06 0.18 -0.15 -0.15 -0.29 0.16 0.12 0.01 8 1 -0.20 -0.06 -0.16 0.23 0.01 0.21 0.15 0.18 0.10 9 6 -0.04 0.04 -0.04 -0.05 -0.06 -0.01 -0.05 0.05 -0.05 10 1 0.20 -0.17 -0.13 0.18 0.03 -0.25 0.17 -0.15 -0.13 11 1 -0.18 0.04 0.42 0.11 0.09 -0.01 -0.16 0.05 0.34 12 1 0.22 -0.12 -0.06 -0.13 0.11 0.31 0.18 -0.08 -0.05 13 6 0.04 -0.02 -0.01 0.06 -0.05 -0.04 0.05 0.00 0.07 14 1 0.01 0.20 -0.08 0.09 0.32 -0.10 -0.16 -0.10 -0.04 15 1 -0.17 -0.18 0.11 -0.18 -0.20 0.17 -0.14 -0.20 -0.03 16 1 -0.05 0.12 0.00 -0.12 0.04 0.07 0.13 0.31 -0.16 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 -- 1012.1652 1013.1184 1013.3865 Red. masses -- 1.5992 1.5943 1.5906 Frc consts -- 0.9653 0.9641 0.9624 IR Inten -- 77.5088 77.5951 77.5245 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.07 0.06 0.02 -0.06 0.01 0.04 -0.05 2 1 -0.19 0.08 -0.20 -0.23 0.21 0.03 -0.18 0.16 0.01 3 1 -0.25 0.03 -0.12 0.17 -0.31 0.11 0.07 -0.14 0.05 4 1 0.27 -0.35 0.05 -0.09 -0.08 0.12 -0.10 0.01 0.06 5 6 0.00 0.04 0.02 0.08 -0.01 -0.06 -0.01 0.09 -0.04 6 1 0.13 0.00 0.09 0.00 0.15 0.25 0.27 0.03 0.26 7 1 -0.06 -0.06 -0.08 0.02 0.04 0.28 -0.26 -0.21 -0.19 8 1 0.10 -0.02 0.10 -0.31 -0.14 -0.26 -0.01 -0.19 0.04 9 6 0.06 0.06 0.04 0.06 0.01 0.00 -0.03 0.08 -0.05 10 1 -0.25 0.01 0.31 -0.11 0.03 0.13 0.11 -0.20 -0.04 11 1 -0.10 -0.13 -0.07 0.01 -0.08 -0.16 -0.21 0.02 0.36 12 1 0.05 -0.08 -0.29 0.01 -0.04 -0.18 0.26 -0.14 -0.16 13 6 0.02 0.04 0.08 0.07 -0.03 -0.04 -0.05 0.04 -0.04 14 1 -0.19 -0.22 -0.01 0.08 0.33 -0.12 0.12 -0.03 0.08 15 1 -0.03 -0.08 -0.15 -0.17 -0.19 0.17 0.20 0.27 -0.05 16 1 0.20 0.28 -0.20 -0.11 0.12 0.05 -0.02 -0.23 0.07 17 15 -0.04 -0.06 -0.06 -0.08 0.00 0.05 0.03 -0.07 0.05 22 23 24 A A A Frequencies -- 1357.9313 1360.0413 1361.8224 Red. masses -- 1.2059 1.2064 1.2061 Frc consts -- 1.3101 1.3148 1.3179 IR Inten -- 20.5865 20.9598 21.1375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.03 -0.02 0.02 0.00 0.01 -0.01 0.01 2 1 0.45 -0.19 0.05 0.10 -0.05 0.01 -0.06 0.02 -0.03 3 1 0.24 -0.32 0.28 0.07 -0.06 0.07 -0.04 0.03 -0.04 4 1 0.22 -0.43 -0.03 0.06 -0.09 -0.02 -0.02 0.07 0.00 5 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.05 0.03 0.07 6 1 0.04 -0.01 0.03 0.13 0.00 0.25 -0.17 -0.02 -0.35 7 1 0.01 0.03 0.03 0.11 0.19 0.17 -0.13 -0.25 -0.27 8 1 0.04 -0.01 0.03 0.24 0.09 0.11 -0.34 -0.10 -0.16 9 6 -0.02 0.01 0.03 -0.03 0.01 0.04 -0.05 0.02 0.08 10 1 0.13 -0.03 -0.08 0.18 -0.01 -0.13 0.34 -0.03 -0.23 11 1 0.04 0.01 -0.16 0.07 0.03 -0.21 0.11 0.02 -0.39 12 1 0.07 -0.09 -0.11 0.09 -0.13 -0.15 0.14 -0.23 -0.31 13 6 0.02 0.05 -0.02 -0.05 -0.08 0.03 -0.01 -0.01 0.01 14 1 -0.05 -0.23 0.01 0.13 0.41 0.01 0.00 0.06 0.00 15 1 -0.19 -0.14 0.06 0.33 0.25 -0.10 0.05 0.03 -0.04 16 1 -0.04 -0.18 0.14 0.11 0.31 -0.29 0.02 0.04 -0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1387.7473 1452.7765 1453.6511 Red. masses -- 1.1842 1.0493 1.0491 Frc consts -- 1.3437 1.3048 1.3061 IR Inten -- 0.0600 0.0018 0.0127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 0.02 0.03 0.01 0.01 -0.01 -0.03 2 1 0.24 -0.10 0.03 0.16 -0.13 -0.17 0.07 0.12 0.38 3 1 0.13 -0.17 0.15 -0.27 -0.29 -0.10 -0.03 0.20 -0.10 4 1 0.12 -0.23 -0.01 -0.21 0.08 0.17 -0.12 -0.24 0.20 5 6 0.04 0.02 0.05 0.02 -0.02 -0.01 -0.01 0.02 0.00 6 1 -0.14 -0.01 -0.27 -0.24 0.19 0.17 0.10 -0.11 -0.16 7 1 -0.11 -0.20 -0.21 -0.11 -0.16 -0.05 0.00 0.07 0.14 8 1 -0.27 -0.08 -0.13 0.08 0.27 -0.04 0.00 -0.25 0.07 9 6 0.03 -0.01 -0.05 -0.02 -0.02 -0.01 0.01 -0.03 0.01 10 1 -0.24 0.03 0.17 -0.13 0.16 0.01 -0.01 0.38 -0.16 11 1 -0.08 -0.02 0.28 0.20 0.21 0.08 0.04 0.07 0.23 12 1 -0.11 0.17 0.21 0.15 -0.11 -0.02 -0.17 -0.04 -0.28 13 6 -0.03 -0.05 0.02 -0.03 0.02 0.00 -0.01 0.01 0.02 14 1 0.08 0.27 0.00 0.24 0.07 0.16 -0.01 0.17 -0.03 15 1 0.22 0.16 -0.07 -0.15 -0.13 -0.05 -0.06 -0.13 -0.27 16 1 0.07 0.20 -0.18 0.28 -0.17 -0.16 0.16 -0.22 -0.02 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 -- 1454.0457 1460.7109 1461.3786 Red. masses -- 1.0491 1.0435 1.0433 Frc consts -- 1.3068 1.3118 1.3128 IR Inten -- 0.0053 0.0026 0.0109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.02 0.01 -0.01 0.00 0.03 2 1 -0.12 0.01 -0.09 0.14 -0.13 -0.17 -0.11 -0.07 -0.29 3 1 0.15 0.05 0.10 -0.23 -0.26 -0.08 0.10 -0.10 0.12 4 1 0.16 0.07 -0.18 -0.17 0.09 0.12 0.16 0.19 -0.22 5 6 0.02 0.02 -0.03 -0.02 0.02 0.01 0.01 0.02 -0.02 6 1 -0.23 0.12 -0.11 0.26 -0.20 -0.15 -0.10 0.02 -0.16 7 1 -0.26 -0.15 0.31 0.15 0.18 0.01 -0.17 -0.06 0.28 8 1 0.19 -0.17 0.15 -0.11 -0.24 0.01 0.13 -0.25 0.14 9 6 -0.03 -0.01 -0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.02 10 1 -0.15 -0.02 0.11 -0.16 0.20 0.02 0.05 0.28 -0.16 11 1 0.22 0.22 -0.03 0.24 0.26 0.10 -0.07 -0.03 0.19 12 1 0.28 -0.12 0.13 0.19 -0.14 -0.03 -0.23 0.02 -0.25 13 6 0.02 0.00 0.03 0.02 -0.02 -0.01 -0.01 0.00 -0.02 14 1 -0.25 0.16 -0.20 -0.17 -0.12 -0.10 0.23 -0.15 0.18 15 1 0.08 -0.05 -0.33 0.14 0.15 0.14 -0.07 0.04 0.30 16 1 -0.06 -0.12 0.14 -0.26 0.20 0.12 0.06 0.12 -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 -- 1480.4006 1480.6643 1480.8284 Red. masses -- 1.0412 1.0411 1.0410 Frc consts -- 1.3445 1.3448 1.3450 IR Inten -- 25.5312 25.6040 25.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.02 0.01 -0.02 -0.01 -0.01 -0.01 2 1 0.05 -0.16 -0.34 0.21 -0.03 0.16 -0.04 0.07 0.14 3 1 -0.11 -0.31 0.03 -0.26 -0.07 -0.17 0.11 0.15 0.03 4 1 -0.04 0.21 -0.04 -0.27 -0.13 0.30 0.07 -0.10 -0.03 5 6 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.03 0.00 6 1 0.03 0.00 0.07 -0.27 0.14 -0.08 -0.21 0.20 0.25 7 1 0.05 0.02 -0.07 -0.27 -0.17 0.29 -0.06 -0.15 -0.18 8 1 -0.02 0.09 -0.03 0.22 -0.11 0.15 0.04 0.39 -0.09 9 6 0.02 0.00 0.01 0.01 0.02 0.01 0.00 -0.03 0.01 10 1 0.16 0.06 -0.14 0.13 -0.18 -0.01 -0.04 0.35 -0.13 11 1 -0.23 -0.22 0.08 -0.16 -0.19 -0.11 0.08 0.12 0.21 12 1 -0.32 0.13 -0.15 -0.11 0.10 0.04 -0.08 -0.07 -0.25 13 6 0.02 0.00 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.01 14 1 -0.27 0.20 -0.22 -0.10 -0.09 -0.06 -0.21 -0.13 -0.12 15 1 0.09 -0.06 -0.39 0.11 0.13 0.12 0.14 0.15 0.11 16 1 -0.06 -0.17 0.16 -0.18 0.17 0.07 -0.27 0.19 0.15 17 15 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3063.9927 3064.1338 3064.3747 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7136 5.7146 5.7153 IR Inten -- 4.8280 4.8556 4.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 1 0.23 0.39 -0.16 0.09 0.15 -0.06 0.00 0.01 0.00 3 1 -0.26 0.10 0.40 -0.09 0.04 0.14 -0.01 0.00 0.01 4 1 -0.29 -0.17 -0.35 -0.11 -0.06 -0.13 -0.01 -0.01 -0.02 5 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 6 1 -0.10 -0.17 0.07 0.03 0.06 -0.02 0.20 0.36 -0.14 7 1 -0.13 0.14 -0.04 0.05 -0.05 0.02 0.29 -0.31 0.09 8 1 0.11 -0.04 -0.17 -0.04 0.01 0.05 -0.24 0.09 0.35 9 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 0.00 -0.01 10 1 -0.02 -0.01 -0.02 0.31 0.17 0.35 0.06 0.03 0.07 11 1 0.03 -0.03 0.01 -0.33 0.35 -0.11 -0.07 0.07 -0.02 12 1 0.01 0.02 -0.01 -0.22 -0.40 0.15 -0.05 -0.09 0.03 13 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 14 1 0.12 -0.05 -0.19 -0.12 0.05 0.19 0.19 -0.08 -0.30 15 1 -0.16 0.16 -0.05 0.16 -0.17 0.05 -0.25 0.25 -0.08 16 1 0.14 0.08 0.17 -0.14 -0.08 -0.17 0.22 0.12 0.26 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 -- 3066.2700 3157.4344 3157.7315 Red. masses -- 1.0332 1.1056 1.1048 Frc consts -- 5.7236 6.4943 6.4909 IR Inten -- 0.0242 0.0513 0.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.03 -0.07 2 1 0.12 0.21 -0.08 0.08 0.15 -0.05 0.04 0.07 -0.04 3 1 -0.14 0.06 0.21 0.14 -0.06 -0.22 -0.29 0.11 0.43 4 1 -0.16 -0.09 -0.19 -0.06 -0.03 -0.06 0.38 0.21 0.43 5 6 -0.02 -0.01 -0.02 0.01 0.02 -0.02 0.00 -0.01 0.01 6 1 0.14 0.26 -0.10 -0.13 -0.23 0.09 0.05 0.10 -0.04 7 1 0.21 -0.22 0.07 0.08 -0.08 0.02 -0.04 0.04 -0.01 8 1 -0.17 0.07 0.25 -0.09 0.04 0.13 0.03 -0.02 -0.05 9 6 -0.01 0.01 0.02 0.05 -0.02 0.04 0.03 0.01 0.02 10 1 -0.17 -0.10 -0.20 -0.27 -0.16 -0.33 -0.19 -0.11 -0.23 11 1 0.19 -0.20 0.06 -0.36 0.37 -0.11 -0.11 0.12 -0.03 12 1 0.13 0.23 -0.09 0.04 0.06 -0.02 -0.07 -0.13 0.06 13 6 0.01 0.02 -0.01 -0.04 0.01 -0.03 -0.02 0.02 0.03 14 1 -0.16 0.07 0.25 -0.02 0.01 0.01 0.17 -0.07 -0.26 15 1 0.21 -0.21 0.07 0.24 -0.26 0.08 0.12 -0.13 0.05 16 1 -0.18 -0.10 -0.22 0.23 0.13 0.27 -0.09 -0.04 -0.10 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 -- 3158.0975 3158.2114 3158.5931 Red. masses -- 1.1048 1.1040 1.1038 Frc consts -- 6.4919 6.4877 6.4885 IR Inten -- 0.0273 0.0195 0.0416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.03 -0.03 0.00 0.02 0.02 -0.01 2 1 0.20 0.37 -0.14 0.16 0.28 -0.11 -0.11 -0.21 0.08 3 1 0.15 -0.07 -0.24 0.02 -0.02 -0.04 -0.09 0.04 0.15 4 1 0.08 0.05 0.11 0.18 0.09 0.21 -0.04 -0.02 -0.05 5 6 0.05 -0.02 -0.03 -0.01 0.06 -0.02 0.02 0.02 -0.03 6 1 -0.08 -0.15 0.05 -0.22 -0.37 0.14 -0.15 -0.28 0.10 7 1 -0.23 0.25 -0.09 0.33 -0.33 0.11 0.03 -0.02 0.00 8 1 -0.28 0.12 0.44 0.02 0.00 -0.03 -0.16 0.07 0.24 9 6 -0.01 0.04 -0.02 0.00 -0.01 0.00 -0.03 -0.05 -0.01 10 1 0.04 0.03 0.05 0.01 0.00 0.01 0.22 0.12 0.27 11 1 0.23 -0.23 0.07 -0.06 0.06 -0.02 -0.11 0.10 -0.03 12 1 -0.13 -0.22 0.08 0.05 0.08 -0.03 0.24 0.43 -0.17 13 6 -0.01 0.01 0.02 0.05 -0.02 0.01 -0.02 0.03 0.04 14 1 0.11 -0.04 -0.17 -0.09 0.03 0.15 0.23 -0.09 -0.34 15 1 0.06 -0.06 0.02 -0.31 0.33 -0.10 0.15 -0.15 0.06 16 1 -0.07 -0.04 -0.08 -0.17 -0.11 -0.21 -0.13 -0.07 -0.14 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 -- 3159.9827 3160.1641 3160.3287 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4988 6.4993 6.5002 IR Inten -- 3.6107 3.6829 3.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.03 0.01 -0.04 -0.03 -0.03 0.00 2 1 0.07 0.13 -0.06 -0.15 -0.28 0.10 0.15 0.28 -0.11 3 1 -0.07 0.02 0.09 -0.22 0.10 0.34 0.02 -0.01 -0.04 4 1 0.18 0.10 0.21 0.05 0.03 0.05 0.17 0.09 0.20 5 6 -0.02 0.03 0.00 0.04 0.00 -0.04 0.01 -0.05 0.01 6 1 -0.06 -0.10 0.04 -0.13 -0.24 0.09 0.17 0.29 -0.11 7 1 0.21 -0.21 0.07 -0.13 0.14 -0.05 -0.27 0.27 -0.09 8 1 0.08 -0.03 -0.13 -0.25 0.11 0.40 -0.02 0.00 0.04 9 6 -0.04 0.01 -0.03 0.01 0.01 0.00 -0.01 -0.06 0.01 10 1 0.23 0.14 0.28 -0.04 -0.02 -0.05 0.14 0.07 0.17 11 1 0.24 -0.25 0.07 0.01 -0.01 0.00 -0.20 0.20 -0.06 12 1 0.01 0.03 -0.02 -0.05 -0.09 0.04 0.24 0.42 -0.17 13 6 -0.04 0.01 -0.05 0.02 -0.03 -0.04 0.01 -0.02 -0.02 14 1 -0.08 0.03 0.10 -0.26 0.10 0.39 -0.14 0.06 0.21 15 1 0.26 -0.28 0.08 -0.14 0.15 -0.06 -0.10 0.11 -0.04 16 1 0.32 0.19 0.38 0.16 0.08 0.17 0.08 0.04 0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.59121 545.75171 545.78033 X 0.99939 -0.03433 -0.00639 Y 0.03448 0.99912 0.02392 Z 0.00556 -0.02412 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15875 0.15871 0.15870 Rotational constants (GHZ): 3.30786 3.30689 3.30672 Zero-point vibrational energy 400865.7 (Joules/Mol) 95.80920 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.55 268.65 275.95 281.60 317.52 (Kelvin) 318.23 384.03 387.89 388.43 882.22 1083.43 1084.94 1085.18 1180.79 1182.22 1182.61 1396.57 1399.56 1456.28 1457.65 1458.04 1953.76 1956.79 1959.36 1996.66 2090.22 2091.48 2092.04 2101.63 2102.60 2129.96 2130.34 2130.58 4408.40 4408.60 4408.95 4411.67 4542.84 4543.27 4543.79 4543.96 4544.51 4546.50 4546.77 4547.00 Zero-point correction= 0.152682 (Hartree/Particle) Thermal correction to Energy= 0.161227 Thermal correction to Enthalpy= 0.162171 Thermal correction to Gibbs Free Energy= 0.121115 Sum of electronic and zero-point Energies= -500.674332 Sum of electronic and thermal Energies= -500.665787 Sum of electronic and thermal Enthalpies= -500.664843 Sum of electronic and thermal Free Energies= -500.705899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.172 30.326 86.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.588 Vibrational 99.394 24.364 20.384 Vibration 1 0.620 1.897 2.614 Vibration 2 0.632 1.858 2.260 Vibration 3 0.634 1.851 2.210 Vibration 4 0.636 1.846 2.173 Vibration 5 0.647 1.810 1.953 Vibration 6 0.648 1.809 1.949 Vibration 7 0.672 1.734 1.616 Vibration 8 0.674 1.729 1.599 Vibration 9 0.674 1.728 1.596 Vibration 10 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.195560D-55 -55.708721 -128.274070 Total V=0 0.331000D+15 14.519827 33.433138 Vib (Bot) 0.396727D-68 -68.401509 -157.500294 Vib (Bot) 1 0.130908D+01 0.116966 0.269325 Vib (Bot) 2 0.107315D+01 0.030662 0.070603 Vib (Bot) 3 0.104284D+01 0.018217 0.041946 Vib (Bot) 4 0.102041D+01 0.008774 0.020202 Vib (Bot) 5 0.896041D+00 -0.047672 -0.109769 Vib (Bot) 6 0.893869D+00 -0.048726 -0.112196 Vib (Bot) 7 0.725185D+00 -0.139551 -0.321329 Vib (Bot) 8 0.716990D+00 -0.144487 -0.332694 Vib (Bot) 9 0.715874D+00 -0.145164 -0.334252 Vib (Bot) 10 0.240214D+00 -0.619401 -1.426223 Vib (V=0) 0.671490D+02 1.827039 4.206914 Vib (V=0) 1 0.190132D+01 0.279055 0.642547 Vib (V=0) 2 0.168392D+01 0.226321 0.521123 Vib (V=0) 3 0.165651D+01 0.219194 0.504712 Vib (V=0) 4 0.163632D+01 0.213869 0.492452 Vib (V=0) 5 0.152610D+01 0.183584 0.422718 Vib (V=0) 6 0.152421D+01 0.183044 0.421475 Vib (V=0) 7 0.138085D+01 0.140146 0.322698 Vib (V=0) 8 0.137411D+01 0.138023 0.317809 Vib (V=0) 9 0.137320D+01 0.137733 0.317142 Vib (V=0) 10 0.105471D+01 0.023133 0.053266 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144307D+06 5.159287 11.879696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120892 -0.000145396 0.000005611 2 1 0.000026428 0.000023619 -0.000025863 3 1 0.000025997 -0.000032086 0.000007908 4 1 -0.000040709 0.000033130 0.000010182 5 6 0.000250433 -0.000045265 -0.000314809 6 1 -0.000035160 -0.000017607 0.000051477 7 1 -0.000038417 0.000027279 0.000046614 8 1 0.000007061 0.000013478 -0.000020290 9 6 0.000132963 0.000047914 0.000159198 10 1 -0.000009544 0.000047299 0.000031045 11 1 0.000028198 0.000013403 0.000009646 12 1 -0.000014093 0.000036614 -0.000059863 13 6 -0.000150903 0.000276777 -0.000110536 14 1 0.000014456 -0.000001527 -0.000046057 15 1 0.000023659 -0.000011494 -0.000021853 16 1 0.000049508 -0.000101552 0.000062466 17 15 -0.000148985 -0.000164587 0.000215124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314809 RMS 0.000098774 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 --- 0.00091 0.00139 0.00147 0.00153 0.00413 Eigenvalues --- 0.00416 0.00701 0.00716 0.00720 0.03858 Eigenvalues --- 0.03869 0.03875 0.03911 0.05215 0.05224 Eigenvalues --- 0.05232 0.06174 0.06188 0.09883 0.09885 Eigenvalues --- 0.09892 0.10167 0.10170 0.10172 0.11142 Eigenvalues --- 0.11146 0.15955 0.15985 0.16003 0.20315 Eigenvalues --- 0.35712 0.35737 0.35765 0.56604 0.64779 Eigenvalues --- 0.64901 0.64936 0.72749 0.72758 0.72778 Eigenvalues --- 0.83527 0.83546 0.83577 0.86547 0.86557 Angle between quadratic step and forces= 81.28 degrees. Linear search not attempted -- first point. TrRot= -0.000236 -0.000162 0.000000 -0.000019 -0.000066 -0.000019 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32825 -0.00012 0.00000 -0.00140 -0.00150 2.32675 Y1 2.40604 -0.00015 0.00000 -0.00184 -0.00209 2.40395 Z1 -0.76196 0.00001 0.00000 0.00050 0.00065 -0.76131 X2 1.38083 0.00003 0.00000 -0.00089 -0.00087 1.37996 Y2 4.11350 0.00002 0.00000 0.00319 0.00297 4.11648 Z2 -1.43673 -0.00003 0.00000 0.01230 0.01239 -1.42433 X3 3.43640 0.00003 0.00000 0.00780 0.00761 3.44401 Y3 2.87089 -0.00003 0.00000 -0.01165 -0.01194 2.85895 Z3 0.91858 0.00001 0.00000 -0.00280 -0.00258 0.91601 X4 3.59938 -0.00004 0.00000 -0.00967 -0.00969 3.58969 Y4 1.71352 0.00003 0.00000 0.00296 0.00266 1.71618 Z4 -2.23618 0.00001 0.00000 -0.00873 -0.00850 -2.24468 X5 -2.09567 0.00025 0.00000 0.00061 0.00026 -2.09541 Y5 1.17105 -0.00005 0.00000 0.00021 0.00013 1.17118 Z5 2.45507 -0.00031 0.00000 -0.00099 -0.00112 2.45395 X6 -3.06545 -0.00004 0.00000 -0.00773 -0.00797 -3.07343 Y6 2.87301 -0.00002 0.00000 -0.00592 -0.00597 2.86704 Z6 1.79825 0.00005 0.00000 -0.00449 -0.00469 1.79355 X7 -3.50220 -0.00004 0.00000 0.00642 0.00598 -3.49622 Y7 -0.26768 0.00003 0.00000 -0.00211 -0.00215 -0.26982 Z7 2.92408 0.00005 0.00000 0.00967 0.00944 2.93352 X8 -1.00772 0.00001 0.00000 0.00324 0.00279 -1.00492 Y8 1.62745 0.00001 0.00000 0.01136 0.01124 1.63868 Z8 4.15104 -0.00002 0.00000 -0.00565 -0.00571 4.14533 X9 -1.83209 0.00013 0.00000 0.00159 0.00151 -1.83057 Y9 -0.74978 0.00005 0.00000 0.00119 0.00110 -0.74868 Z9 -2.80539 0.00016 0.00000 -0.00082 -0.00094 -2.80633 X10 -0.58496 -0.00001 0.00000 0.00387 0.00386 -0.58110 Y10 -1.45611 0.00005 0.00000 0.00415 0.00401 -1.45210 Z10 -4.29350 0.00003 0.00000 -0.00019 -0.00023 -4.29373 X11 -3.23833 0.00003 0.00000 0.00227 0.00211 -3.23622 Y11 -2.19718 0.00001 0.00000 -0.00043 -0.00048 -2.19766 Z11 -2.36251 0.00001 0.00000 -0.00438 -0.00460 -2.36711 X12 -2.80023 -0.00001 0.00000 0.00134 0.00137 -2.79886 Y12 0.94395 0.00004 0.00000 0.00126 0.00120 0.94516 Z12 -3.48501 -0.00006 0.00000 -0.00077 -0.00096 -3.48597 X13 1.59940 -0.00015 0.00000 -0.00110 -0.00152 1.59789 Y13 -2.82750 0.00028 0.00000 0.00067 0.00045 -2.82706 Z13 1.11238 -0.00011 0.00000 0.00074 0.00085 1.11323 X14 2.70713 0.00001 0.00000 -0.00257 -0.00308 2.70405 Y14 -2.39137 0.00000 0.00000 0.00202 0.00176 -2.38961 Z14 2.80091 -0.00005 0.00000 0.00133 0.00151 2.80242 X15 0.21134 0.00002 0.00000 -0.00002 -0.00052 0.21082 Y15 -4.28590 -0.00001 0.00000 -0.00044 -0.00061 -4.28650 Z15 1.57604 -0.00002 0.00000 0.00045 0.00046 1.57650 X16 2.86312 0.00005 0.00000 0.00148 0.00113 2.86426 Y16 -3.54235 -0.00010 0.00000 -0.00078 -0.00105 -3.54340 Z16 -0.35732 0.00006 0.00000 0.00355 0.00374 -0.35357 X17 0.00009 -0.00015 0.00000 -0.00124 -0.00148 -0.00139 Y17 -0.00004 -0.00016 0.00000 -0.00108 -0.00124 -0.00128 Z17 0.00012 0.00022 0.00000 0.00028 0.00028 0.00040 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.012394 0.001800 NO RMS Displacement 0.004589 0.001200 NO Predicted change in Energy=-1.762698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-35-1\Freq\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27 -Feb-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity\\[P(CH3)4]+ Fre quency\\1,1\C,1.232055,1.273222,-0.40321\H,0.730705,2.176772,-0.760284 \H,1.818466,1.519208,0.486094\H,1.904712,0.906758,-1.183338\C,-1.10898 ,0.619695,1.299167\H,-1.622168,1.520332,0.951591\H,-1.853282,-0.141648 ,1.547354\H,-0.533261,0.861207,2.196637\C,-0.969498,-0.396768,-1.48454 7\H,-0.309548,-0.770541,-2.272022\H,-1.71365,-1.162698,-1.250188\H,-1. 481817,0.499518,-1.84419\C,0.846367,-1.49625,0.588647\H,1.432552,-1.26 5458,1.482178\H,0.111834,-2.267999,0.834004\H,1.5151,-1.874529,-0.1890 83\P,0.000046,-0.000021,0.000061\\Version=ES64L-G09RevD.01\State=1-A\H F=-500.8270139\RMSD=5.821e-09\RMSF=9.877e-05\ZeroPoint=0.1526817\Therm al=0.1612271\Dipole=0.0001556,0.0002092,-0.0001636\DipoleDeriv=-0.2669 995,0.0085465,-0.0028551,0.0085343,-0.2663028,-0.0029879,-0.0029759,-0 .0028225,-0.2743137,0.0560799,-0.0062809,-0.0009215,0.0370431,0.043033 6,0.0293617,-0.0166911,0.0271295,0.107155,0.0763262,-0.0241421,-0.0430 677,-0.0350856,0.0901503,-0.0136841,-0.0100555,0.0166604,0.039947,0.06 93824,0.0130894,0.0493614,-0.0191363,0.0673599,-0.0099371,0.0323385,-0 .0381575,0.0696155,-0.268319,-0.0036458,-0.0080178,-0.0038644,-0.27318 61,0.0043422,-0.0081556,0.004398,-0.2656947,0.0851029,0.0465379,-0.005 1797,0.0296741,0.0533629,0.0393476,0.0207308,0.0052132,0.0676295,0.065 6689,-0.0481513,0.0201464,-0.0158656,0.0515544,-0.0213128,0.0373132,0. 0069943,0.0889852,0.0539869,0.0091354,0.0006945,-0.0062901,0.1091666,- 0.0269414,-0.0422883,-0.0208822,0.0432737,-0.2700917,0.0019525,0.00782 67,0.0020628,-0.2744852,0.003147,0.0080614,0.0033542,-0.2630188,0.0503 154,0.0075052,-0.0053461,0.022892,0.1063607,-0.0236438,0.0377178,-0.02 96545,0.0498008,0.0687955,-0.0502111,0.0146101,-0.0391691,0.0714537,0. 0309408,-0.0184091,0.0004744,0.0661099,0.0888933,0.038504,-0.0250216,0 .0122104,0.0387485,-0.013656,-0.035135,0.0225607,0.0782586,-0.2712756, -0.0069201,0.0028165,-0.0068094,-0.2628277,-0.0048766,0.002763,-0.0049 51,-0.2732951,0.086037,-0.0091094,-0.047212,0.0172504,0.0657854,0.0037 978,-0.0370649,-0.0325407,0.0545943,0.0458865,0.000734,-0.0039186,-0.0 425635,0.0509673,0.0223329,0.0119259,0.0244226,0.1096779,0.0785252,0.0 222419,0.0456249,0.0389947,0.0770936,-0.0164409,0.019725,0.0176478,0.0 503208,1.2516858,0.0002141,0.0004596,0.0001222,1.251765,0.0002105,0.00 01997,0.0001532,1.2509542\Polar=60.5439134,0.0043664,60.5388051,-0.000 5681,0.0002841,60.5365885\PG=C01 [X(C4H12P1)]\NImag=0\\0.48297816,-0.0 7809602,0.47830713,0.02485288,0.02547363,0.55061098,-0.10157927,0.1040 3768,-0.04109000,0.10987429,0.11016634,-0.23590654,0.07586585,-0.11449 109,0.24999227,-0.04330931,0.07550597,-0.07438689,0.04552568,-0.081516 57,0.07622377,-0.12469127,-0.03240324,-0.12526425,-0.00720073,-0.00405 124,-0.00996896,0.13066636,-0.03377967,-0.05765197,-0.05421932,0.01463 366,0.00838515,0.02204515,0.03664949,0.05951652,-0.12073952,-0.0500444 0,-0.22940356,-0.00378971,-0.00311337,-0.00730819,0.13116278,0.0541929 5,0.24557740,-0.14982218,0.06130626,0.12421598,-0.00802727,0.00297607, 0.00940028,0.01289201,-0.00577659,-0.01320269,0.15774942,0.05670785,-0 .07407936,-0.06507451,0.01551111,-0.00688247,-0.02020048,0.00502613,-0 .00287964,-0.00405082,-0.06218634,0.07980297,0.12196637,-0.06898180,-0 .18730311,-0.00816758,0.00332076,0.00882007,0.01669435,-0.00725968,-0. 01611609,-0.13223655,0.07314917,0.19785088,-0.00657181,0.00737276,0.01 237893,0.00070748,0.00027762,-0.00030635,0.00108606,0.00122277,-0.0005 1444,-0.00190917,-0.00328458,0.00016289,0.49828077,-0.01181068,0.01077 612,0.01433346,0.00114716,0.00108217,-0.00048766,0.00092730,0.00054828 ,-0.00041378,-0.00355171,-0.00456085,0.00056584,0.03381876,0.54000556, 0.00225867,-0.00243944,-0.00007996,-0.00065575,-0.00060738,-0.00001995 ,0.00008246,0.00020245,0.00020044,0.00001487,0.00032604,0.00041206,0.0 7094002,-0.03983746,0.47599865,0.00082440,-0.00071545,-0.00062763,-0.0 0040905,-0.00047969,0.00051156,-0.00009802,0.00009689,0.00003071,0.000 32621,-0.00004729,0.00010482,-0.10612591,0.10981558,-0.04435954,0.1105 7305,-0.00044564,0.00035156,-0.00006622,0.00013196,0.00034203,-0.00000 978,-0.00007221,0.00003779,0.00001726,-0.00006803,-0.00004191,-0.00006 846,0.10735923,-0.23488361,0.07585412,-0.11659316,0.24888993,-0.001231 13,0.00063004,0.00058326,0.00039929,0.00038474,-0.00013134,-0.00004957 ,0.00002511,0.00000278,-0.00032376,-0.00018163,-0.00006600,-0.04078143 ,0.07102146,-0.07111721,0.04446204,-0.07989566,0.07663199,-0.00123298, 0.00213536,0.00243165,0.00007703,-0.00001964,0.00005097,0.00034089,0.0 0023264,-0.00015916,-0.00033637,-0.00098314,0.00013988,-0.17445258,-0. 13588303,0.04188128,0.01251314,0.01114816,-0.00424607,0.18377717,0.001 86399,-0.00158761,-0.00260671,-0.00001798,-0.00000059,-0.00014929,-0.0 0010388,-0.00019942,0.00006513,0.00064998,0.00105067,-0.00023375,-0.13 121625,-0.17959497,0.04331256,-0.01887308,-0.01579804,0.00508117,0.143 04661,0.19225997,0.00228916,-0.00284852,-0.00325177,-0.00037181,-0.000 28531,0.00013993,0.00008176,-0.00009159,0.00007490,0.00100274,0.001197 71,0.00017074,0.04449224,0.04743505,-0.05841464,0.00658470,0.00565315, -0.00282327,-0.04677752,-0.04655857,0.06030734,0.00064313,-0.00029675, -0.00126277,-0.00000257,0.00002221,0.00000943,-0.00045837,-0.00025906, 0.00020828,0.00009376,0.00026708,-0.00021824,-0.12060829,-0.03200630,- 0.11901907,-0.00737935,-0.00490469,-0.01132305,-0.01005844,-0.00301573 ,-0.01838709,0.13019187,0.00002294,-0.00008350,0.00061160,-0.00001230, 0.00002433,0.00013946,-0.00001746,0.00031127,0.00005894,-0.00005219,-0 .00015552,-0.00001842,-0.03417977,-0.05809387,-0.05114557,0.01300657,0 .00768148,0.02282376,-0.00978924,-0.00446553,-0.01876345,0.03467480,0. 05858901,-0.00034838,0.00042801,0.00125767,-0.00001382,-0.00004651,-0. 00005598,0.00077397,0.00037954,-0.00013279,0.00003382,-0.00020104,0.00 028334,-0.12511627,-0.05031308,-0.23333705,-0.00345022,-0.00241412,-0. 00642127,0.00476668,0.00215353,0.00841128,0.13054826,0.05474477,0.2472 0654,-0.00514599,-0.00267611,-0.01509386,0.00068952,0.00048145,0.00015 687,-0.00210780,-0.00279302,0.00184870,0.00108237,0.00132486,-0.000319 62,0.01321289,0.00373539,0.01440733,0.00047342,-0.00047325,-0.00088375 ,0.00068357,-0.00038707,-0.00110960,-0.00393927,0.00181080,0.00341926, 0.51269028,-0.00920145,0.00001084,-0.01606527,0.00132834,0.00124501,-0 .00040063,-0.00289403,-0.00310398,0.00208030,0.00069152,0.00056472,0.0 0021216,-0.00541610,0.00145993,-0.00691279,-0.00092891,0.00033943,0.00 088888,0.00030572,0.00002166,0.00012361,0.00168328,-0.00040311,-0.0011 8429,-0.01887986,0.55133844,0.00439320,0.00195338,0.00940971,-0.000152 66,-0.00035480,-0.00011649,0.00211503,0.00232059,-0.00085088,-0.000545 95,-0.00037793,0.00016264,-0.01119057,-0.00330541,-0.01055735,-0.00044 605,0.00021921,0.00097035,-0.00079553,0.00073053,0.00110054,0.00307145 ,-0.00113506,-0.00172577,-0.07092246,-0.02880076,0.45005139,0.00049538 ,0.00054146,0.00108926,-0.00000351,0.00000605,-0.00001722,0.00008478,0 .00031095,-0.00000370,-0.00048015,-0.00034340,-0.00004968,-0.00324288, -0.00076646,-0.00349674,-0.00018011,-0.00002036,0.00015725,-0.00011586 ,0.00014386,0.00001021,0.00124920,-0.00046045,-0.00096091,-0.14519171, 0.05690149,0.11993307,0.15640372,0.00022690,-0.00001499,0.00057585,0.0 0000668,-0.00005473,-0.00013742,-0.00007483,0.00014144,0.00013600,-0.0 0054578,-0.00011560,-0.00011370,-0.00089095,0.00014224,-0.00066182,-0. 00015015,0.00021005,0.00032384,0.00011083,-0.00000180,-0.00021370,0.00 031934,0.00028454,-0.00024539,0.05913411,-0.07728212,-0.06861403,-0.06 231353,0.07890129,0.00015971,0.00072354,0.00134897,0.00000877,0.000044 72,0.00002811,0.00000576,0.00035344,-0.00000872,-0.00056752,-0.0004369 9,0.00021842,-0.00384837,-0.00061590,-0.00296046,-0.00010310,-0.000013 71,0.00019082,-0.00018011,0.00018395,0.00033768,0.00121727,-0.00054921 ,-0.00064346,0.12602882,-0.06941685,-0.18941594,-0.13081135,0.07421885 ,0.20040738,-0.00070583,0.00004855,-0.00281259,0.00004740,-0.00006729, -0.00001028,-0.00023869,-0.00073978,0.00041021,0.00033641,0.00027501,0 .00000726,0.00050290,0.00071124,0.00038501,0.00004557,0.00007159,0.000 04884,0.00042413,-0.00011155,-0.00032696,-0.00011996,0.00016148,0.0000 4090,-0.17459649,-0.13480537,0.04354176,-0.01157160,-0.01280401,0.0021 9080,0.18365689,-0.00003983,0.00041119,-0.00057013,0.00021338,0.000277 52,0.00005678,-0.00018264,0.00018209,0.00019914,-0.00012561,-0.0000690 1,0.00004617,0.00036726,0.00006350,0.00024731,-0.00008788,-0.00006913, -0.00001930,0.00013003,0.00006713,-0.00049579,0.00009716,0.00016228,-0 .00001908,-0.13306556,-0.18218742,0.04401987,0.00910178,0.00899277,-0. 00181742,0.14396074,0.19230151,-0.00253853,-0.00032750,-0.00575763,0.0 0030680,0.00017818,-0.00010754,-0.00125840,-0.00133539,0.00094516,0.00 002913,0.00023910,-0.00005149,0.00095920,0.00083592,0.00124917,-0.0000 4485,-0.00002026,-0.00001151,0.00030151,-0.00016502,-0.00065701,-0.000 14018,0.00038168,0.00017601,0.03891922,0.03963822,-0.05551286,0.014871 70,0.01766436,-0.00352481,-0.04390308,-0.04612897,0.06007297,0.0006770 9,-0.00001330,0.00096338,-0.00041792,-0.00062509,-0.00022295,0.0003038 4,-0.00010253,-0.00000344,-0.00005903,0.00006062,-0.00008834,0.0003281 3,-0.00040532,0.00080534,0.00035096,-0.00007996,-0.00015239,0.00004418 ,-0.00004201,0.00009849,-0.00017598,-0.00003590,0.00012461,-0.10582134 ,0.11030554,-0.04199537,-0.00833047,0.01394505,-0.00744143,0.01234464, -0.01821714,0.00827902,0.11019801,0.00047815,0.00019878,0.00051830,-0. 00019439,-0.00005962,-0.00011690,0.00017124,0.00007293,-0.00003421,-0. 00001271,-0.00000016,-0.00002147,0.00016569,0.00003301,0.00061116,0.00 006871,0.00004398,-0.00014948,0.00002247,-0.00002515,0.00003291,-0.000 13523,0.00004350,0.00012781,0.10647588,-0.23237742,0.07411148,0.003186 59,-0.00768639,0.00402295,0.01165243,-0.01595350,0.00645127,-0.1158452 3,0.24875379,0.00124295,-0.00023945,0.00096907,-0.00050829,-0.00053123 ,0.00012052,0.00033471,0.00006635,-0.00015338,0.00008346,-0.00001696,0 .00003692,0.00096471,-0.00017188,0.00142207,0.00031189,-0.00053268,-0. 00071667,-0.00007375,0.00003386,-0.00005985,-0.00014647,-0.00021148,0. 00035596,-0.04353785,0.07933322,-0.07388441,0.01090985,-0.01978879,0.0 0990978,-0.00274717,0.00402271,-0.00253377,0.04672974,-0.08023266,0.07 725640,0.01294635,-0.01579830,0.00628784,-0.00459863,-0.00353118,0.001 03719,0.00070273,0.00107299,-0.00028518,0.00080074,0.00112734,-0.00046 494,-0.00337322,0.01280234,-0.00640144,-0.00168648,0.00053746,0.003124 60,0.00092778,-0.00067179,-0.00124322,0.00053097,-0.00049556,-0.000168 65,-0.00270833,0.01194073,-0.00341546,0.00037111,-0.00023949,0.0002967 1,0.00072738,0.00030733,0.00138200,-0.00112011,-0.00141835,-0.00243473 ,0.52313940,0.00986803,-0.01031648,0.00545718,-0.00317109,-0.00158715, 0.00050906,0.00097386,0.00110281,-0.00053530,0.00043790,0.00095201,-0. 00014080,0.00282388,-0.00296416,0.00362420,0.00039846,0.00032252,-0.00 091196,-0.00007065,0.00031867,0.00001533,-0.00076697,0.00022384,0.0006 6368,-0.00376402,0.00939980,-0.00281281,0.00008768,-0.00009672,0.00037 340,0.00050993,0.00013540,0.00047139,-0.00164230,-0.00082779,-0.002676 56,0.06280871,0.44778056,-0.00312911,0.00418067,0.00147277,0.00091479, 0.00050089,0.00012185,0.00041764,-0.00001165,0.00002552,-0.00085249,-0 .00072579,0.00009687,0.00895170,-0.01663833,0.01058261,0.00334391,-0.0 0119587,-0.00469744,-0.00085641,0.00060298,0.00058417,-0.00106774,0.00 072735,0.00110962,-0.00947288,0.01877161,-0.00255772,0.00118872,0.0003 3592,0.00151191,0.00065699,-0.00016871,0.00096011,-0.00252028,-0.00236 632,-0.00412008,-0.02470075,0.04349900,0.54201192,0.00027660,-0.000277 01,0.00072265,-0.00015446,-0.00003606,0.00008957,0.00033934,-0.0000054 8,-0.00000631,0.00004668,-0.00005508,0.00009555,0.00050993,-0.00072431 ,0.00053776,0.00027378,0.00003925,0.00007755,-0.00006468,0.00003142,-0 .00010544,-0.00035123,0.00062631,0.00038572,-0.00058304,0.00254832,-0. 00017486,0.00002271,0.00001856,-0.00012258,0.00029612,-0.00000044,0.00 034279,-0.00003615,-0.00034938,-0.00075570,-0.12495347,-0.03430622,-0. 12368235,0.13071051,-0.00085926,0.00123496,-0.00106930,0.00021895,0.00 016979,-0.00034808,-0.00047991,-0.00076574,0.00006951,0.00004035,-0.00 001673,0.00001560,-0.00125060,0.00101838,-0.00072752,-0.00038913,-0.00 001361,0.00017584,-0.00004486,0.00000884,-0.00000339,0.00045365,-0.000 36667,-0.00048988,0.00232405,-0.00583420,0.00085988,-0.00026774,-0.000 10527,-0.00023184,0.00000885,-0.00005493,-0.00024789,0.00099072,0.0009 4098,0.00156423,-0.03042111,-0.05490646,-0.04577574,0.03438254,0.05960 056,0.00048436,-0.00030809,0.00031821,0.00003119,0.00000983,0.00020249 ,0.00022229,0.00050004,0.00010383,-0.00007142,0.00002825,-0.00006823,0 .00041319,0.00002073,0.00032637,0.00006838,0.00005293,-0.00004151,0.00 006468,-0.00002994,0.00003711,-0.00007079,-0.00005403,0.00028896,-0.00 025771,0.00116167,0.00034927,0.00016638,-0.00005269,0.00030104,-0.0000 4993,-0.00004599,-0.00001928,-0.00024022,-0.00027810,-0.00002066,-0.12 229858,-0.05093952,-0.23196564,0.13225275,0.05309847,0.24579482,-0.002 67193,0.00328936,-0.00134967,0.00123222,0.00085975,-0.00027178,-0.0001 5725,-0.00004319,0.00011143,-0.00013287,-0.00008482,-0.00008685,0.0003 6843,-0.00107342,0.00017790,0.00006282,-0.00017081,-0.00022862,-0.0003 6509,0.00029451,0.00024731,-0.00000326,-0.00000324,-0.00001049,0.00030 157,-0.00086428,0.00057343,-0.00001043,-0.00000748,0.00001526,-0.00010 687,0.00000063,-0.00027406,0.00004564,0.00002944,0.00028674,-0.1697596 1,-0.13090304,0.04162298,-0.01036186,-0.01099486,0.00545416,0.18259040 ,0.00364618,-0.00307050,0.00140311,-0.00133353,-0.00063263,0.00031429, 0.00022024,0.00033234,-0.00015043,0.00010250,0.00018647,0.00003541,-0. 00021222,0.00158530,-0.00044043,0.00008142,0.00030397,0.00025151,0.000 82865,-0.00033000,-0.00048684,-0.00002489,-0.00005029,0.00004315,-0.00 003119,0.00133580,-0.00079741,-0.00000385,0.00002418,-0.00004767,0.000 51464,0.00021148,0.00055177,0.00006155,-0.00001382,-0.00035210,-0.1369 9569,-0.18371427,0.04399700,-0.00244300,-0.00344950,0.00132402,0.14256 270,0.19432937,-0.00147158,0.00137591,-0.00031849,0.00052538,0.0004258 3,0.00028858,0.00008415,0.00020756,0.00004082,-0.00022390,-0.00033992, 0.00016393,-0.00016644,-0.00055631,-0.00011260,0.00005173,0.00001546,- 0.00014995,0.00007978,-0.00010165,0.00024449,-0.00001570,-0.00014104,0 .00002400,0.00028922,-0.00069155,0.00014870,0.00002465,0.00014475,-0.0 0006033,-0.00047681,0.00012272,-0.00026346,-0.00009830,-0.00012909,0.0 0018668,0.04379837,0.04423296,-0.05848547,-0.01687348,-0.01982339,0.00 765793,-0.04526384,-0.04786234,0.05915638,0.00033403,-0.00068981,-0.00 034661,-0.00013562,-0.00008894,-0.00006781,0.00004674,-0.00010233,-0.0 0002707,0.00039692,0.00014869,-0.00005812,-0.00045749,0.00193605,-0.00 153988,-0.00009969,0.00019069,0.00075550,0.00031840,-0.00020877,-0.000 22295,0.00001975,0.00007495,0.00007353,0.00051063,-0.00081848,0.000001 02,-0.00016947,0.00009585,-0.00068703,-0.00007693,0.00009699,0.0000305 5,0.00027246,-0.00000894,-0.00006317,-0.14943397,0.05795977,0.12428352 ,0.01247483,-0.00724511,-0.01262364,-0.01167440,0.00857201,0.01347262, 0.15672882,-0.00090050,0.00147381,-0.00009970,0.00010927,0.00034858,0. 00023608,0.00008021,-0.00006797,-0.00002406,-0.00041527,-0.00071617,0. 00048993,0.00179471,-0.00414335,0.00314424,0.00104350,-0.00005391,-0.0 0139466,0.00003458,0.00009888,0.00013856,-0.00034419,0.00019547,0.0002 8675,-0.00123708,0.00100806,-0.00000129,0.00026075,0.00028417,0.000585 88,-0.00007589,0.00003686,0.00000109,-0.00031820,-0.00014993,-0.000127 88,0.06013788,-0.07681924,-0.07247911,0.00334573,-0.00252680,-0.003295 84,-0.01411800,0.01015218,0.01692530,-0.06384059,0.08045846,0.00022121 ,-0.00074149,0.00000503,-0.00017421,-0.00014613,0.00000268,0.00003460, -0.00004786,-0.00002551,0.00011187,0.00012228,0.00008213,-0.00132350,0 .00286011,-0.00146864,-0.00056223,0.00033952,0.00103471,0.00008120,-0. 00007759,-0.00019641,0.00004299,0.00014418,0.00000289,0.00049458,-0.00 067667,0.00027628,-0.00017042,0.00007964,-0.00028511,-0.00003703,0.000 04259,-0.00000035,0.00021099,0.00003261,0.00009565,0.12062116,-0.06773 458,-0.18557250,0.01708624,-0.00836042,-0.01601927,0.00249861,-0.00267 404,-0.00456743,-0.13149896,0.07323729,0.19865564,-0.10675387,-0.04776 545,0.01490479,0.00990109,0.00860074,-0.00260690,-0.01151063,-0.010617 75,0.00495910,-0.01295747,-0.01346404,0.00251878,-0.09825522,0.0213273 9,0.04398180,-0.00946475,0.00334979,0.01019471,-0.01248029,0.00861773, 0.01373797,0.01036803,-0.00533172,-0.01009802,-0.08955030,-0.01189647, -0.04399006,0.01066929,0.00316890,0.01383839,-0.01096507,-0.00255618,- 0.01726283,-0.00860395,-0.00428637,-0.01059692,-0.08251266,0.03875606, -0.01509823,-0.00844563,0.01353348,-0.00354509,0.01064247,-0.01554554, 0.00626413,-0.00905502,0.01444310,-0.00763711,0.41897398,-0.04784734,- 0.11005343,0.01553221,-0.01811782,-0.01674312,0.00456003,-0.00376902,- 0.00596191,0.00154714,0.00652966,0.00696059,-0.00099694,0.02124780,-0. 07247370,-0.02454965,0.01375361,-0.00766254,-0.01905366,-0.01120450,0. 00817728,0.01515085,0.00423629,-0.00389724,-0.00391385,-0.01197940,-0. 06553545,-0.01801545,-0.00636482,-0.00362305,-0.00737714,-0.00931057,- 0.00450774,-0.01818794,0.01196350,0.00700680,0.01986128,0.03883670,-0. 12900335,0.02674611,-0.00279514,0.00506639,-0.00119176,0.01122675,-0.0 1720010,0.00619480,0.00392797,-0.00957910,0.00360057,-0.00033367,0.419 02968,0.01489906,0.01565956,-0.06547424,0.00721191,0.00587050,-0.00382 161,-0.01546833,-0.01732769,0.00702830,0.01313212,0.01654355,-0.004693 06,0.04398449,-0.02473275,-0.11212351,-0.00587614,0.00206510,0.0067622 7,0.00329093,-0.00224121,-0.00600522,0.01655341,-0.00761350,-0.0167999 6,-0.04396628,-0.01806085,-0.12784744,-0.01284108,-0.00365166,-0.01735 527,0.00308208,0.00050811,0.00503631,-0.00444885,-0.00258028,-0.008864 24,-0.01513492,0.02690534,-0.07107850,-0.00986985,0.02129392,-0.007245 42,-0.00350253,0.00489102,-0.00395379,0.00851849,-0.01762255,0.0079802 3,0.00043548,0.00009341,0.41845514\\0.00012089,0.00014540,-0.00000561, -0.00002643,-0.00002362,0.00002586,-0.00002600,0.00003209,-0.00000791, 0.00004071,-0.00003313,-0.00001018,-0.00025043,0.00004526,0.00031481,0 .00003516,0.00001761,-0.00005148,0.00003842,-0.00002728,-0.00004661,-0 .00000706,-0.00001348,0.00002029,-0.00013296,-0.00004791,-0.00015920,0 .00000954,-0.00004730,-0.00003105,-0.00002820,-0.00001340,-0.00000965, 0.00001409,-0.00003661,0.00005986,0.00015090,-0.00027678,0.00011054,-0 .00001446,0.00000153,0.00004606,-0.00002366,0.00001149,0.00002185,-0.0 0004951,0.00010155,-0.00006247,0.00014899,0.00016459,-0.00021512\\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 8 minutes 45.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 16:38:11 2014.