Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66355/Gau-14013.inp -scrdir=/home/scan-user-1/run/66355/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14014. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2963808.cx1b/rwf ------------------------------------------ # freq b3lyp/6-31+g(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=111,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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 -------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.4769 -0.96041 1.46595 H 0.4146 -1.24683 2.03082 H -1.12817 -0.36105 2.1082 H -1.01099 -1.86492 1.16181 C 0.8858 1.49836 0.51928 H 1.78386 1.22584 1.08066 H 1.1784 2.08188 -0.35809 H 0.24083 2.11051 1.15568 C -1.48991 0.46817 -0.92763 H -1.212 1.04753 -1.81253 H -2.02988 -0.42844 -1.24446 H -2.14647 1.07411 -0.29706 C 1.08096 -1.00633 -1.05755 H 1.98072 -1.29252 -0.5058 H 0.55507 -1.91119 -1.37429 H 1.37275 -0.43502 -1.94322 P 0.0001 0.00009 -0.00013 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 -0.476900 -0.960409 1.465951 2 1 0 0.414599 -1.246833 2.030817 3 1 0 -1.128167 -0.361054 2.108204 4 1 0 -1.010991 -1.864920 1.161807 5 6 0 0.885799 1.498355 0.519276 6 1 0 1.783857 1.225844 1.080659 7 1 0 1.178401 2.081882 -0.358090 8 1 0 0.240830 2.110514 1.155679 9 6 0 -1.489908 0.468174 -0.927630 10 1 0 -1.212001 1.047534 -1.812529 11 1 0 -2.029879 -0.428442 -1.244459 12 1 0 -2.146470 1.074111 -0.297059 13 6 0 1.080964 -1.006330 -1.057552 14 1 0 1.980719 -1.292520 -0.505797 15 1 0 0.555072 -1.911191 -1.374292 16 1 0 1.372748 -0.435019 -1.943215 17 15 0 0.000103 0.000090 -0.000133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093564 0.000000 3 H 1.093556 1.780652 0.000000 4 H 1.093571 1.780314 1.780733 0.000000 5 C 2.966254 3.169044 3.168304 3.914368 0.000000 6 H 3.168466 2.981912 3.471884 4.167803 1.093582 7 H 3.914420 4.167807 4.167829 4.762433 1.093568 8 H 3.168907 3.473880 2.981628 4.167873 1.093496 9 C 2.965850 3.914180 3.167770 3.168349 2.966276 10 H 3.914159 4.762484 4.166929 4.167669 3.168804 11 H 3.168762 4.168053 3.472459 2.981898 3.914650 12 H 3.167797 4.167117 2.980257 3.472104 3.168760 13 C 2.965993 3.168581 3.913905 3.168439 2.966129 14 H 3.168277 2.981481 4.167230 3.472589 3.168376 15 H 3.167954 3.472157 4.167013 2.981022 3.914075 16 H 3.914032 4.167736 4.761727 4.167492 3.168425 17 P 1.816451 2.418963 2.418368 2.418817 1.816326 6 7 8 9 10 6 H 0.000000 7 H 1.780274 0.000000 8 H 1.780225 1.780830 0.000000 9 C 3.914694 3.169906 3.167477 0.000000 10 H 4.168632 2.983168 3.471441 1.093589 0.000000 11 H 4.763131 4.168985 4.166903 1.093558 1.780487 12 H 4.167565 3.474780 2.980567 1.093551 1.780614 13 C 3.169954 3.167932 3.913941 2.966551 3.169548 14 H 2.982910 3.471616 4.167536 3.914491 4.168556 15 H 4.168655 4.167234 4.761682 3.169042 3.473997 16 H 3.474376 2.980802 4.167028 3.168907 2.982611 17 P 2.419166 2.418755 2.418210 1.816449 2.418908 11 12 13 14 15 11 H 0.000000 12 H 1.780120 0.000000 13 C 3.169579 3.914449 0.000000 14 H 4.168591 4.762164 1.093571 0.000000 15 H 2.982846 4.167828 1.093462 1.780311 0.000000 16 H 3.473640 4.167997 1.093587 1.780760 1.780829 17 P 2.419259 2.418566 1.816391 2.418548 2.418532 16 17 16 H 0.000000 17 P 2.418479 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 -0.477028 -0.960345 1.465951 2 1 0 0.414432 -1.246888 2.030817 3 1 0 -1.128215 -0.360903 2.108204 4 1 0 -1.011240 -1.864785 1.161807 5 6 0 0.886000 1.498236 0.519276 6 1 0 1.784021 1.225605 1.080659 7 1 0 1.178680 2.081724 -0.358090 8 1 0 0.241113 2.110482 1.155679 9 6 0 -1.489845 0.468374 -0.927630 10 1 0 -1.211861 1.047696 -1.812529 11 1 0 -2.029936 -0.428170 -1.244459 12 1 0 -2.146326 1.074398 -0.297059 13 6 0 1.080829 -1.006475 -1.057552 14 1 0 1.980546 -1.292785 -0.505797 15 1 0 0.554816 -1.911265 -1.374292 16 1 0 1.372690 -0.435203 -1.943215 17 15 0 0.000103 0.000090 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091170 3.3086958 3.3080562 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6582908694 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.828827255 A.U. after 9 cycles Convg = 0.2304D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 159 NOA= 25 NOB= 25 NVA= 134 NVB= 134 **** Warning!!: The largest alpha MO coefficient is 0.36111806D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=81730679. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 6.20D-15 1.85D-09 XBig12= 4.23D+01 1.89D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.20D-15 1.85D-09 XBig12= 1.63D+00 3.71D-01. 51 vectors produced by pass 2 Test12= 6.20D-15 1.85D-09 XBig12= 8.24D-03 1.49D-02. 51 vectors produced by pass 3 Test12= 6.20D-15 1.85D-09 XBig12= 7.61D-06 5.35D-04. 51 vectors produced by pass 4 Test12= 6.20D-15 1.85D-09 XBig12= 6.24D-09 1.31D-05. 16 vectors produced by pass 5 Test12= 6.20D-15 1.85D-09 XBig12= 4.58D-12 3.45D-07. 3 vectors produced by pass 6 Test12= 6.20D-15 1.85D-09 XBig12= 5.04D-15 1.27D-08. Inverted reduced A of dimension 274 with in-core refinement. Isotropic polarizability for W= 0.000000 64.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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 -- -77.34562 -10.37801 -10.37801 -10.37798 -10.37797 Alpha occ. eigenvalues -- -6.81055 -4.97214 -4.97213 -4.97213 -0.99485 Alpha occ. eigenvalues -- -0.89284 -0.89283 -0.89279 -0.73498 -0.63572 Alpha occ. eigenvalues -- -0.63568 -0.63563 -0.60420 -0.60416 -0.58062 Alpha occ. eigenvalues -- -0.58056 -0.58052 -0.54143 -0.54136 -0.54131 Alpha virt. eigenvalues -- -0.15605 -0.12451 -0.12447 -0.12444 -0.11007 Alpha virt. eigenvalues -- -0.11006 -0.11005 -0.09939 -0.06485 -0.06484 Alpha virt. eigenvalues -- -0.05427 -0.05422 -0.05420 -0.04237 -0.04235 Alpha virt. eigenvalues -- -0.03151 -0.03149 -0.03149 -0.02944 -0.02941 Alpha virt. eigenvalues -- -0.02939 0.00278 0.02066 0.02069 0.02074 Alpha virt. eigenvalues -- 0.03229 0.07223 0.07225 0.07228 0.09210 Alpha virt. eigenvalues -- 0.09219 0.09219 0.17723 0.17728 0.17730 Alpha virt. eigenvalues -- 0.25403 0.26508 0.26512 0.26518 0.33956 Alpha virt. eigenvalues -- 0.33960 0.38379 0.47927 0.47930 0.47931 Alpha virt. eigenvalues -- 0.56354 0.59139 0.59140 0.61065 0.61076 Alpha virt. eigenvalues -- 0.61082 0.63228 0.63236 0.63238 0.75180 Alpha virt. eigenvalues -- 0.75183 0.75186 0.78257 0.78265 0.78272 Alpha virt. eigenvalues -- 0.80684 0.80686 0.80700 0.81989 0.81994 Alpha virt. eigenvalues -- 0.94605 0.97290 0.97294 0.97296 1.11642 Alpha virt. eigenvalues -- 1.11653 1.11668 1.23494 1.23498 1.23504 Alpha virt. eigenvalues -- 1.29168 1.30545 1.30548 1.51664 1.51686 Alpha virt. eigenvalues -- 1.51699 1.79317 1.85135 1.85138 1.85139 Alpha virt. eigenvalues -- 1.85152 1.90423 1.90426 1.90695 1.90703 Alpha virt. eigenvalues -- 1.90707 1.95266 1.95271 1.95281 2.00949 Alpha virt. eigenvalues -- 2.00963 2.00975 2.14651 2.14666 2.14682 Alpha virt. eigenvalues -- 2.19827 2.19836 2.20856 2.20867 2.20874 Alpha virt. eigenvalues -- 2.42020 2.47874 2.47893 2.47908 2.61175 Alpha virt. eigenvalues -- 2.61180 2.65867 2.65885 2.65900 2.67650 Alpha virt. eigenvalues -- 2.67665 2.67683 3.04683 3.05617 3.05625 Alpha virt. eigenvalues -- 3.05634 3.24118 3.24122 3.25198 3.25204 Alpha virt. eigenvalues -- 3.25207 3.26193 3.26201 3.26207 3.35898 Alpha virt. eigenvalues -- 4.28342 4.29182 4.29184 4.29189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.411758 0.373413 0.373371 0.373428 -0.083281 -0.006974 2 H 0.373413 0.459736 -0.017125 -0.017160 -0.007001 0.000726 3 H 0.373371 -0.017125 0.459809 -0.017116 -0.006979 -0.000100 4 H 0.373428 -0.017160 -0.017116 0.459725 0.010145 0.000005 5 C -0.083281 -0.007001 -0.006979 0.010145 5.412068 0.373426 6 H -0.006974 0.000726 -0.000100 0.000005 0.373426 0.459667 7 H 0.010135 0.000005 0.000005 -0.000032 0.373403 -0.017155 8 H -0.006988 -0.000098 0.000726 0.000005 0.373333 -0.017152 9 C -0.083460 0.010148 -0.006993 -0.006990 -0.083418 0.010137 10 H 0.010135 -0.000032 0.000005 0.000005 -0.006953 0.000005 11 H -0.006956 0.000005 -0.000099 0.000726 0.010137 -0.000032 12 H -0.006986 0.000005 0.000728 -0.000099 -0.007019 0.000005 13 C -0.083432 -0.006971 0.010154 -0.006990 -0.083457 -0.006980 14 H -0.006998 0.000727 0.000005 -0.000099 -0.006984 0.000723 15 H -0.006969 -0.000100 0.000005 0.000727 0.010146 0.000005 16 H 0.010144 0.000005 -0.000032 0.000005 -0.006995 -0.000099 17 P 0.290526 -0.015598 -0.015604 -0.015597 0.290294 -0.015595 7 8 9 10 11 12 1 C 0.010135 -0.006988 -0.083460 0.010135 -0.006956 -0.006986 2 H 0.000005 -0.000098 0.010148 -0.000032 0.000005 0.000005 3 H 0.000005 0.000726 -0.006993 0.000005 -0.000099 0.000728 4 H -0.000032 0.000005 -0.006990 0.000005 0.000726 -0.000099 5 C 0.373403 0.373333 -0.083418 -0.006953 0.010137 -0.007019 6 H -0.017155 -0.017152 0.010137 0.000005 -0.000032 0.000005 7 H 0.459701 -0.017096 -0.006989 0.000724 0.000005 -0.000098 8 H -0.017096 0.459785 -0.006991 -0.000100 0.000005 0.000728 9 C -0.006989 -0.006991 5.412158 0.373381 0.373420 0.373333 10 H 0.000724 -0.000100 0.373381 0.459725 -0.017132 -0.017116 11 H 0.000005 0.000005 0.373420 -0.017132 0.459675 -0.017170 12 H -0.000098 0.000728 0.373333 -0.017116 -0.017170 0.459805 13 C -0.006976 0.010150 -0.083333 -0.006981 -0.006992 0.010147 14 H -0.000100 0.000005 0.010146 0.000005 0.000005 -0.000032 15 H 0.000005 -0.000032 -0.007002 -0.000099 0.000724 0.000005 16 H 0.000728 0.000005 -0.006978 0.000725 -0.000099 0.000005 17 P -0.015603 -0.015557 0.290296 -0.015609 -0.015599 -0.015521 13 14 15 16 17 1 C -0.083432 -0.006998 -0.006969 0.010144 0.290526 2 H -0.006971 0.000727 -0.000100 0.000005 -0.015598 3 H 0.010154 0.000005 0.000005 -0.000032 -0.015604 4 H -0.006990 -0.000099 0.000727 0.000005 -0.015597 5 C -0.083457 -0.006984 0.010146 -0.006995 0.290294 6 H -0.006980 0.000723 0.000005 -0.000099 -0.015595 7 H -0.006976 -0.000100 0.000005 0.000728 -0.015603 8 H 0.010150 0.000005 -0.000032 0.000005 -0.015557 9 C -0.083333 0.010146 -0.007002 -0.006978 0.290296 10 H -0.006981 0.000005 -0.000099 0.000725 -0.015609 11 H -0.006992 0.000005 0.000724 -0.000099 -0.015599 12 H 0.010147 -0.000032 0.000005 0.000005 -0.015521 13 C 5.411939 0.373456 0.373405 0.373381 0.290259 14 H 0.373456 0.459738 -0.017162 -0.017124 -0.015622 15 H 0.373405 -0.017162 0.459727 -0.017105 -0.015575 16 H 0.373381 -0.017124 -0.017105 0.459761 -0.015581 17 P 0.290259 -0.015622 -0.015575 -0.015581 13.414012 Mulliken atomic charges: 1 1 C -0.560867 2 H 0.219315 3 H 0.219241 4 H 0.219313 5 C -0.560865 6 H 0.219388 7 H 0.219337 8 H 0.219275 9 C -0.560866 10 H 0.219312 11 H 0.219378 12 H 0.219282 13 C -0.560779 14 H 0.219311 15 H 0.219294 16 H 0.219254 17 P 0.611676 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097002 5 C 0.097136 9 C 0.097106 13 C 0.097080 17 P 0.611676 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.261901 2 H 0.066712 3 H 0.066697 4 H 0.066726 5 C -0.262159 6 H 0.066825 7 H 0.066806 8 H 0.066720 9 C -0.262038 10 H 0.066750 11 H 0.066782 12 H 0.066698 13 C -0.261917 14 H 0.066777 15 H 0.066788 16 H 0.066796 17 P 1.246940 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061766 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.061809 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.061810 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.061556 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.246940 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 604.0512 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.0002 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6421 YY= -31.6461 ZZ= -31.6502 XY= 0.0023 XZ= 0.0030 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0040 YY= 0.0001 ZZ= -0.0041 XY= 0.0023 XZ= 0.0030 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5478 YYY= 0.5631 ZZZ= 0.4816 XYY= 0.8641 XXY= 0.3124 XXZ= -0.9464 XZZ= -0.3149 YZZ= -0.8734 YYZ= 0.4644 XYZ= 1.1641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.1454 YYYY= -247.0943 ZZZZ= -247.6973 XXXY= -3.9841 XXXZ= 4.6529 YYYX= 5.1492 YYYZ= 3.4220 ZZZX= -3.4879 ZZZY= -4.8000 XXYY= -79.1993 XXZZ= -78.5243 YYZZ= -78.5493 XXYZ= 1.3662 YYXZ= -1.1139 ZZXY= -1.1326 N-N= 2.626582908694D+02 E-N=-1.693427693953D+03 KE= 4.978410297879D+02 Exact polarizability: 64.537 0.001 64.528 0.000 -0.001 64.523 Approx polarizability: 88.332 0.002 88.320 0.000 -0.004 88.314 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 --- -21.7968 -14.0590 -0.0026 -0.0017 0.0015 40.5661 Low frequencies --- 157.9963 188.5186 190.7833 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 -- 157.8747 188.5100 190.7825 Red. masses -- 1.0080 1.0255 1.0255 Frc consts -- 0.0148 0.0215 0.0220 IR Inten -- 0.0001 0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 2 1 -0.02 0.26 0.17 0.03 -0.35 -0.22 0.00 0.19 0.11 3 1 -0.25 -0.11 -0.15 0.33 0.12 0.20 -0.19 -0.12 -0.12 4 1 0.27 -0.16 -0.02 -0.35 0.19 0.01 0.23 -0.14 -0.03 5 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.01 6 1 0.15 -0.01 -0.24 -0.03 0.02 0.03 -0.24 0.00 0.40 7 1 -0.24 0.14 0.02 -0.01 0.01 0.02 0.41 -0.23 -0.01 8 1 0.10 -0.14 0.23 -0.04 0.00 0.00 -0.15 0.22 -0.36 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 10 1 0.03 -0.26 -0.17 0.03 -0.36 -0.23 -0.01 -0.18 -0.10 11 1 -0.16 0.01 0.26 -0.20 -0.01 0.34 -0.14 0.02 0.21 12 1 0.14 0.26 -0.10 0.18 0.32 -0.14 0.11 0.20 -0.04 13 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.01 -0.02 14 1 -0.11 -0.20 0.07 0.01 0.02 0.01 0.03 0.06 -0.06 15 1 -0.08 0.12 -0.19 0.03 0.02 -0.03 0.01 -0.02 0.03 16 1 0.19 0.08 0.12 0.03 0.04 0.02 -0.07 0.00 -0.05 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 203.4988 220.5096 221.4939 Red. masses -- 1.0261 2.3286 2.3356 Frc consts -- 0.0250 0.0667 0.0675 IR Inten -- 0.0002 0.0013 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.07 0.12 0.10 0.15 -0.09 -0.01 2 1 -0.04 0.06 0.05 0.11 0.22 0.09 0.24 -0.05 -0.14 3 1 -0.10 -0.05 -0.06 0.11 0.21 0.06 0.17 -0.20 0.11 4 1 0.06 -0.05 -0.04 0.06 0.07 0.28 0.21 -0.12 -0.02 5 6 0.01 -0.01 0.01 -0.02 -0.05 0.17 -0.15 0.09 0.01 6 1 0.10 -0.03 -0.15 -0.07 -0.13 0.21 -0.14 0.24 0.06 7 1 -0.15 0.09 0.03 0.06 0.08 0.28 -0.21 0.13 0.02 8 1 0.08 -0.10 0.17 -0.07 -0.14 0.21 -0.28 0.00 -0.03 9 6 0.01 0.02 -0.01 0.06 -0.09 -0.14 0.08 0.14 -0.06 10 1 0.03 -0.08 -0.07 0.15 -0.15 -0.15 0.23 0.15 0.00 11 1 -0.07 0.03 0.09 0.15 -0.14 -0.15 -0.01 0.23 -0.15 12 1 0.07 0.13 -0.05 -0.06 -0.07 -0.28 0.11 0.20 -0.08 13 6 0.00 0.00 0.01 -0.11 0.01 -0.13 -0.08 -0.15 0.05 14 1 0.24 0.43 -0.15 -0.04 -0.05 -0.30 -0.12 -0.21 0.08 15 1 0.19 -0.25 0.42 -0.20 0.06 -0.11 -0.21 -0.12 0.17 16 1 -0.41 -0.18 -0.25 -0.24 0.06 -0.15 -0.03 -0.29 -0.02 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 -- 265.9273 266.8900 267.0478 Red. masses -- 2.4662 2.4668 2.4673 Frc consts -- 0.1028 0.1035 0.1037 IR Inten -- 2.1397 2.1462 2.1518 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 -0.01 0.14 -0.02 -0.03 -0.04 -0.01 -0.14 2 1 0.02 0.23 0.04 0.30 0.07 -0.22 -0.12 -0.13 -0.08 3 1 0.06 0.30 -0.11 0.19 -0.16 0.13 -0.10 -0.08 -0.13 4 1 -0.03 0.11 0.19 0.23 -0.08 0.02 -0.05 0.06 -0.34 5 6 -0.09 -0.06 0.10 0.11 -0.09 0.05 0.04 0.10 0.10 6 1 -0.15 -0.08 0.18 0.05 -0.37 0.01 0.01 0.07 0.13 7 1 -0.03 0.13 0.25 0.25 -0.06 0.12 0.08 0.19 0.17 8 1 -0.23 -0.23 0.13 0.27 -0.02 0.14 -0.02 0.01 0.12 9 6 -0.08 0.07 0.10 -0.11 -0.01 -0.09 -0.04 -0.14 0.06 10 1 -0.25 0.15 0.11 -0.11 -0.04 -0.11 -0.27 -0.18 -0.04 11 1 -0.21 0.13 0.14 -0.04 -0.07 -0.07 0.11 -0.29 0.21 12 1 0.09 0.04 0.32 -0.17 -0.02 -0.14 -0.10 -0.22 0.07 13 6 0.12 -0.09 0.00 0.02 0.01 0.14 -0.09 -0.11 0.02 14 1 0.06 -0.02 0.13 -0.07 0.11 0.33 -0.11 -0.23 0.00 15 1 0.17 -0.13 0.02 0.10 -0.05 0.18 -0.30 -0.05 0.18 16 1 0.21 -0.15 -0.02 0.16 -0.10 0.12 -0.03 -0.30 -0.08 17 15 0.02 -0.04 -0.12 -0.10 0.07 -0.04 0.08 0.10 -0.02 10 11 12 A A A Frequencies -- 613.3387 752.6861 755.2375 Red. masses -- 3.8963 3.5651 3.5856 Frc consts -- 0.8636 1.1900 1.2050 IR Inten -- 0.0000 4.6420 4.7369 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.14 -0.21 0.01 0.10 -0.09 -0.10 -0.12 0.18 2 1 0.06 0.13 -0.20 0.10 0.07 -0.24 0.02 -0.02 0.05 3 1 0.07 0.13 -0.20 -0.01 -0.11 0.09 -0.04 -0.17 0.29 4 1 0.07 0.13 -0.20 0.12 0.09 -0.23 -0.04 -0.20 0.29 5 6 -0.13 -0.21 -0.07 -0.09 -0.06 0.00 0.00 0.05 -0.03 6 1 -0.12 -0.20 -0.07 -0.05 -0.21 -0.12 -0.10 -0.21 -0.01 7 1 -0.12 -0.21 -0.07 -0.05 -0.23 -0.10 0.17 0.19 0.12 8 1 -0.12 -0.21 -0.07 0.13 0.14 0.02 0.06 0.00 0.09 9 6 0.21 -0.07 0.13 0.07 -0.01 0.09 0.25 -0.07 0.13 10 1 0.20 -0.07 0.13 0.24 -0.11 0.08 0.11 -0.05 0.10 11 1 0.20 -0.06 0.13 0.22 -0.08 0.04 0.26 -0.10 0.21 12 1 0.20 -0.07 0.12 -0.12 0.02 -0.13 0.29 -0.12 0.22 13 6 -0.15 0.14 0.15 0.19 -0.18 -0.19 -0.02 0.01 -0.05 14 1 -0.15 0.14 0.14 0.20 -0.18 -0.20 -0.14 0.11 0.20 15 1 -0.14 0.14 0.15 0.20 -0.19 -0.20 0.07 -0.07 0.05 16 1 -0.15 0.13 0.15 0.19 -0.17 -0.19 0.19 -0.15 -0.09 17 15 0.00 0.00 0.00 -0.11 0.09 0.11 -0.08 0.07 -0.14 13 14 15 A A A Frequencies -- 755.6599 817.9736 818.1595 Red. masses -- 3.5843 1.1714 1.1712 Frc consts -- 1.2059 0.4618 0.4619 IR Inten -- 4.7517 0.0013 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.17 0.01 -0.05 -0.03 -0.04 0.03 0.01 2 1 0.11 0.22 -0.24 -0.04 0.07 0.12 0.12 0.04 -0.23 3 1 0.12 0.17 -0.17 0.09 0.24 -0.22 -0.01 -0.20 0.25 4 1 0.02 0.00 0.06 -0.13 -0.05 0.24 0.12 -0.03 -0.07 5 6 0.14 0.26 0.10 -0.05 0.02 0.04 -0.03 0.02 -0.01 6 1 0.16 0.25 0.07 0.02 -0.17 -0.17 -0.06 -0.19 -0.05 7 1 0.13 0.20 0.06 0.01 -0.26 -0.13 0.09 0.02 0.03 8 1 0.20 0.33 0.10 0.28 0.34 0.06 0.11 0.07 0.08 9 6 0.08 -0.07 0.07 -0.01 -0.03 -0.01 0.03 -0.03 -0.06 10 1 0.28 -0.01 0.17 0.07 0.04 0.06 -0.24 0.16 -0.01 11 1 -0.09 0.08 -0.09 -0.15 0.08 -0.08 -0.23 0.10 0.03 12 1 0.17 0.03 0.07 0.11 0.04 0.05 0.32 -0.07 0.30 13 6 -0.05 -0.03 0.01 0.04 0.06 -0.01 0.04 -0.02 0.06 14 1 -0.02 0.15 0.07 -0.03 -0.20 -0.02 0.22 -0.20 -0.34 15 1 0.20 -0.11 -0.17 -0.31 0.15 0.29 -0.15 0.13 -0.07 16 1 -0.05 0.16 0.13 0.09 -0.28 -0.20 -0.29 0.18 0.08 17 15 -0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 824.2311 969.4693 970.0233 Red. masses -- 1.1717 1.3007 1.3005 Frc consts -- 0.4690 0.7203 0.7210 IR Inten -- 0.0022 0.0030 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.03 0.03 -0.07 -0.03 0.07 0.02 0.04 2 1 0.17 0.26 -0.24 -0.06 0.04 0.17 -0.14 -0.22 0.24 3 1 0.13 0.05 0.09 0.08 0.25 -0.27 -0.10 -0.01 -0.11 4 1 0.02 -0.19 0.34 -0.14 -0.04 0.21 -0.02 0.17 -0.26 5 6 0.02 -0.03 0.06 -0.05 0.05 -0.05 -0.05 0.01 0.06 6 1 0.17 0.34 -0.01 -0.15 -0.34 -0.06 0.05 -0.05 -0.13 7 1 -0.24 -0.24 -0.18 0.20 0.13 0.10 -0.06 -0.27 -0.13 8 1 -0.05 0.08 -0.13 0.13 0.04 0.13 0.20 0.30 0.03 9 6 0.03 0.06 -0.02 0.01 0.08 0.02 0.04 0.01 -0.07 10 1 -0.35 -0.01 -0.18 -0.12 -0.09 -0.13 -0.32 0.11 -0.11 11 1 0.23 -0.17 0.25 0.30 -0.15 0.16 -0.03 -0.02 0.15 12 1 -0.07 -0.14 0.06 -0.23 -0.05 -0.12 0.18 -0.13 0.21 13 6 0.00 0.00 0.00 0.00 -0.06 0.06 -0.07 -0.04 -0.03 14 1 0.01 0.00 -0.01 0.16 -0.04 -0.19 -0.10 0.23 0.17 15 1 0.00 0.00 0.00 0.05 0.00 -0.18 0.26 -0.18 -0.16 16 1 -0.01 0.00 0.00 -0.23 0.24 0.16 0.08 0.08 0.09 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 -- 1009.2808 1009.6808 1009.7113 Red. masses -- 1.5976 1.5969 1.5975 Frc consts -- 0.9588 0.9592 0.9596 IR Inten -- 71.7077 71.6787 71.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.01 0.00 -0.02 0.03 0.05 0.07 0.06 2 1 -0.15 -0.09 0.33 -0.04 -0.05 0.07 -0.09 -0.26 0.10 3 1 0.01 0.23 -0.34 -0.02 -0.03 0.02 -0.18 -0.18 0.05 4 1 -0.18 0.08 0.04 -0.02 -0.01 0.03 0.07 0.20 -0.40 5 6 0.09 -0.05 -0.01 -0.01 -0.04 0.09 0.02 0.01 0.04 6 1 0.08 0.32 0.17 0.17 0.20 -0.09 0.08 0.13 0.00 7 1 -0.15 0.13 0.02 -0.22 -0.33 -0.19 -0.05 -0.04 -0.03 8 1 -0.27 -0.27 -0.15 0.05 0.22 -0.10 0.03 0.09 -0.03 9 6 0.04 -0.04 -0.04 -0.04 -0.05 0.07 0.02 0.08 0.04 10 1 -0.10 0.11 0.02 0.38 -0.08 0.17 -0.06 -0.12 -0.12 11 1 -0.14 0.05 0.04 -0.05 0.07 -0.22 0.33 -0.16 0.16 12 1 0.26 -0.06 0.21 -0.07 0.16 -0.17 -0.23 -0.06 -0.11 13 6 0.05 -0.02 0.02 -0.01 -0.06 0.07 0.07 0.05 0.04 14 1 0.13 -0.14 -0.18 0.18 0.01 -0.21 0.08 -0.26 -0.16 15 1 -0.07 0.07 -0.03 0.06 0.01 -0.23 -0.31 0.21 0.19 16 1 -0.10 0.01 -0.01 -0.27 0.29 0.20 -0.10 -0.11 -0.12 17 15 -0.08 0.05 0.01 0.02 0.05 -0.08 -0.05 -0.06 -0.05 22 23 24 A A A Frequencies -- 1354.2901 1355.8762 1356.4007 Red. masses -- 1.2081 1.2058 1.2060 Frc consts -- 1.3055 1.3061 1.3073 IR Inten -- 20.4058 20.2794 20.3323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 -0.02 0.03 0.03 0.06 -0.09 2 1 0.05 0.02 -0.06 0.09 0.07 -0.09 -0.29 -0.21 0.30 3 1 0.00 0.06 -0.04 0.02 0.12 -0.08 -0.01 -0.37 0.29 4 1 0.02 0.01 -0.07 0.02 0.02 -0.14 -0.03 -0.10 0.45 5 6 0.03 0.06 0.02 -0.05 -0.07 -0.03 0.01 0.02 0.00 6 1 -0.04 -0.29 -0.04 0.07 0.38 0.03 -0.03 -0.10 0.00 7 1 -0.11 -0.20 -0.19 0.17 0.25 0.25 -0.03 -0.07 -0.07 8 1 -0.23 -0.19 -0.02 0.30 0.24 0.03 -0.07 -0.08 0.01 9 6 -0.02 0.01 -0.01 -0.07 0.02 -0.04 -0.06 0.02 -0.04 10 1 0.11 -0.03 0.01 0.36 -0.02 0.08 0.31 -0.02 0.06 11 1 0.08 -0.06 0.04 0.25 -0.23 0.14 0.20 -0.19 0.14 12 1 0.06 -0.01 0.09 0.24 0.00 0.29 0.18 -0.03 0.25 13 6 -0.07 0.06 0.06 -0.02 0.02 0.02 0.01 -0.01 -0.01 14 1 0.13 -0.23 -0.39 0.05 -0.05 -0.12 -0.03 0.02 0.05 15 1 0.39 -0.11 -0.23 0.11 -0.04 -0.06 -0.04 0.00 0.05 16 1 0.24 -0.38 -0.13 0.09 -0.10 -0.03 -0.03 0.06 0.02 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 -- 1383.5765 1449.9225 1450.0542 Red. masses -- 1.1857 1.0491 1.0491 Frc consts -- 1.3373 1.2995 1.2997 IR Inten -- 0.0046 0.0046 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.01 0.02 0.01 0.00 0.02 0.01 2 1 -0.18 -0.13 0.18 0.00 -0.27 -0.14 0.01 -0.26 -0.15 3 1 -0.01 -0.23 0.18 -0.08 0.09 -0.14 -0.10 0.07 -0.14 4 1 -0.02 -0.06 0.28 0.17 -0.12 0.11 0.14 -0.11 0.12 5 6 -0.03 -0.05 -0.02 -0.01 0.02 -0.02 0.03 -0.01 -0.02 6 1 0.05 0.28 0.02 -0.04 0.16 0.10 -0.21 -0.10 0.32 7 1 0.12 0.18 0.18 0.15 -0.19 -0.10 -0.36 0.10 -0.07 8 1 0.21 0.18 0.02 0.08 -0.18 0.26 0.18 0.12 0.02 9 6 0.05 -0.02 0.03 0.01 -0.02 -0.02 0.00 0.02 0.01 10 1 -0.28 0.01 -0.06 0.02 0.31 0.21 0.04 -0.18 -0.11 11 1 -0.19 0.18 -0.12 -0.04 -0.10 0.28 -0.04 0.07 -0.09 12 1 -0.18 0.01 -0.22 -0.05 0.10 -0.19 -0.02 -0.12 0.11 13 6 -0.04 0.04 0.04 0.02 -0.01 0.03 -0.03 -0.03 0.00 14 1 0.08 -0.14 -0.24 0.02 0.21 0.12 0.22 0.31 -0.21 15 1 0.24 -0.07 -0.14 -0.11 0.19 -0.34 -0.22 0.08 0.05 16 1 0.15 -0.23 -0.08 -0.12 -0.23 -0.16 0.36 0.00 0.14 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 -- 1450.3165 1458.1068 1458.3877 Red. masses -- 1.0489 1.0433 1.0433 Frc consts -- 1.2999 1.3069 1.3073 IR Inten -- 0.0069 0.0023 0.0059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 -0.03 -0.01 -0.03 0.00 -0.01 2 1 -0.15 -0.03 0.18 -0.01 0.32 0.18 -0.13 -0.07 0.14 3 1 0.33 0.20 0.16 0.12 -0.09 0.18 0.27 0.18 0.11 4 1 0.30 -0.14 -0.16 -0.18 0.14 -0.15 0.27 -0.13 -0.12 5 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.01 -0.02 6 1 0.08 -0.13 -0.16 -0.05 0.17 0.13 -0.19 -0.08 0.28 7 1 -0.05 0.15 0.11 0.12 -0.20 -0.11 -0.31 0.08 -0.06 8 1 -0.12 0.14 -0.25 0.10 -0.18 0.28 0.16 0.10 0.03 9 6 0.02 0.02 -0.02 0.00 0.03 0.01 -0.02 -0.01 0.02 10 1 0.23 -0.04 0.01 0.04 -0.31 -0.20 -0.18 -0.02 -0.05 11 1 -0.28 0.09 0.26 -0.03 0.12 -0.21 0.22 -0.06 -0.24 12 1 -0.24 -0.34 0.05 0.00 -0.18 0.19 0.20 0.24 -0.01 13 6 0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 0.02 0.01 14 1 0.01 0.10 0.05 0.06 0.24 0.06 -0.15 -0.17 0.18 15 1 -0.06 0.09 -0.16 -0.14 0.17 -0.27 0.13 -0.01 -0.13 16 1 -0.05 -0.10 -0.07 -0.02 -0.18 -0.11 -0.29 -0.06 -0.14 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 -- 1476.0292 1477.3706 1477.4566 Red. masses -- 1.0412 1.0410 1.0410 Frc consts -- 1.3365 1.3387 1.3389 IR Inten -- 28.3201 28.1358 28.0558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.02 0.01 0.02 0.02 0.00 0.00 2 1 -0.06 -0.34 -0.10 0.11 -0.16 -0.24 0.09 0.06 -0.09 3 1 0.02 0.18 -0.12 -0.28 -0.07 -0.21 -0.19 -0.15 -0.06 4 1 0.30 -0.20 0.09 -0.08 0.01 0.19 -0.21 0.10 0.10 5 6 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.02 6 1 0.21 0.11 -0.31 -0.06 0.00 0.10 0.08 -0.21 -0.19 7 1 0.36 -0.10 0.07 -0.09 0.03 -0.01 -0.11 0.25 0.15 8 1 -0.19 -0.14 -0.02 0.07 0.04 0.03 -0.14 0.21 -0.35 9 6 -0.01 0.01 0.02 0.01 0.03 0.00 -0.01 -0.01 0.01 10 1 -0.11 -0.28 -0.20 0.18 -0.25 -0.12 -0.10 0.00 -0.02 11 1 0.13 0.06 -0.35 -0.19 0.14 0.00 0.15 -0.05 -0.14 12 1 0.15 0.02 0.17 -0.14 -0.32 0.18 0.14 0.15 0.01 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.01 0.03 14 1 0.01 0.04 0.00 -0.21 -0.27 0.22 0.03 0.26 0.12 15 1 -0.04 0.01 0.01 0.22 -0.07 -0.10 -0.14 0.21 -0.36 16 1 0.02 0.01 0.01 -0.36 -0.02 -0.15 -0.09 -0.25 -0.17 17 15 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 3061.1258 3061.2288 3061.3869 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7033 5.7037 5.7042 IR Inten -- 3.5681 3.5558 3.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 0.35 -0.11 0.21 0.23 -0.07 0.14 -0.03 0.01 -0.02 3 1 -0.25 0.24 0.24 -0.17 0.16 0.16 0.02 -0.02 -0.02 4 1 -0.21 -0.35 -0.13 -0.13 -0.23 -0.08 0.02 0.03 0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 6 1 -0.04 0.01 -0.03 -0.14 0.05 -0.09 0.37 -0.12 0.23 7 1 -0.01 -0.02 0.04 -0.04 -0.09 0.13 0.12 0.24 -0.37 8 1 0.03 -0.03 -0.03 0.10 -0.09 -0.10 -0.27 0.25 0.26 9 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.02 0.01 -0.01 10 1 0.01 0.02 -0.04 -0.10 -0.20 0.30 -0.09 -0.18 0.27 11 1 -0.02 -0.03 -0.01 0.18 0.32 0.11 0.16 0.27 0.09 12 1 -0.02 0.02 0.02 0.22 -0.21 -0.22 0.20 -0.18 -0.20 13 6 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 14 1 -0.32 0.10 -0.20 0.23 -0.07 0.15 -0.11 0.04 -0.07 15 1 0.19 0.32 0.11 -0.14 -0.23 -0.08 0.06 0.11 0.04 16 1 -0.10 -0.21 0.31 0.08 0.16 -0.24 -0.04 -0.07 0.11 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 -- 3063.0674 3154.1539 3154.2942 Red. masses -- 1.0333 1.1057 1.1053 Frc consts -- 5.7119 6.4812 6.4791 IR Inten -- 0.0109 0.0190 0.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.03 0.02 -0.06 0.02 0.00 2 1 -0.22 0.07 -0.14 0.00 0.01 0.00 0.44 -0.14 0.28 3 1 0.16 -0.15 -0.16 0.18 -0.16 -0.17 0.25 -0.24 -0.26 4 1 0.13 0.22 0.08 -0.15 -0.25 -0.09 0.04 0.09 0.03 5 6 0.01 0.02 0.01 0.02 -0.02 0.03 0.04 -0.01 -0.03 6 1 -0.26 0.08 -0.16 -0.28 0.09 -0.17 -0.13 0.04 -0.09 7 1 -0.08 -0.16 0.25 0.09 0.16 -0.25 -0.05 -0.12 0.18 8 1 0.19 -0.17 -0.18 -0.02 0.01 0.03 -0.23 0.22 0.23 9 6 -0.02 0.01 -0.01 0.00 -0.04 -0.02 -0.01 -0.02 0.01 10 1 -0.08 -0.15 0.22 0.01 0.01 -0.03 0.06 0.11 -0.18 11 1 0.13 0.23 0.08 0.17 0.28 0.10 0.10 0.16 0.06 12 1 0.16 -0.15 -0.16 -0.19 0.17 0.18 0.01 -0.02 -0.01 13 6 0.01 -0.01 -0.01 -0.02 0.03 -0.05 0.03 0.01 0.03 14 1 -0.24 0.07 -0.15 0.34 -0.10 0.21 -0.27 0.09 -0.17 15 1 0.14 0.23 0.08 -0.02 -0.03 -0.02 -0.12 -0.21 -0.07 16 1 -0.07 -0.15 0.23 -0.12 -0.24 0.36 0.03 0.05 -0.07 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 -- 3154.5033 3154.8044 3154.8505 Red. masses -- 1.1042 1.1037 1.1037 Frc consts -- 6.4737 6.4723 6.4726 IR Inten -- 0.0097 0.0161 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.03 0.01 0.01 -0.02 -0.04 -0.03 2 1 -0.04 0.01 -0.03 -0.24 0.08 -0.15 0.19 -0.07 0.12 3 1 -0.18 0.16 0.17 -0.04 0.04 0.05 -0.15 0.13 0.14 4 1 0.12 0.20 0.07 -0.10 -0.19 -0.06 0.24 0.40 0.13 5 6 0.02 -0.01 0.00 -0.03 0.03 -0.03 -0.03 0.00 0.04 6 1 -0.12 0.04 -0.08 0.38 -0.11 0.23 0.02 -0.01 0.02 7 1 -0.01 -0.02 0.03 -0.09 -0.15 0.24 0.09 0.19 -0.28 8 1 -0.11 0.10 0.11 0.09 -0.08 -0.10 0.22 -0.21 -0.22 9 6 -0.03 0.01 0.06 -0.02 -0.06 0.01 0.01 -0.01 -0.02 10 1 0.12 0.26 -0.38 0.10 0.21 -0.33 -0.03 -0.06 0.09 11 1 -0.04 -0.06 -0.01 0.26 0.43 0.16 0.07 0.10 0.03 12 1 0.33 -0.31 -0.31 -0.08 0.06 0.07 -0.15 0.13 0.14 13 6 0.00 0.03 -0.03 0.02 0.01 0.01 0.04 0.03 0.01 14 1 0.21 -0.06 0.12 -0.13 0.04 -0.08 -0.18 0.06 -0.11 15 1 -0.08 -0.13 -0.05 -0.10 -0.17 -0.06 -0.21 -0.36 -0.13 16 1 -0.11 -0.21 0.33 -0.01 -0.03 0.05 -0.05 -0.11 0.18 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 -- 3156.2922 3156.3934 3156.6794 Red. masses -- 1.1045 1.1045 1.1045 Frc consts -- 6.4830 6.4832 6.4846 IR Inten -- 3.1436 3.1015 3.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.02 -0.04 -0.02 -0.03 -0.02 -0.02 2 1 0.26 -0.08 0.17 -0.14 0.04 -0.10 0.24 -0.08 0.15 3 1 0.12 -0.11 -0.12 -0.25 0.23 0.25 -0.05 0.04 0.04 4 1 0.05 0.09 0.03 0.12 0.20 0.07 0.18 0.31 0.10 5 6 -0.03 0.03 -0.04 0.05 -0.01 -0.04 -0.01 0.00 0.01 6 1 0.41 -0.12 0.25 -0.14 0.04 -0.10 0.05 -0.02 0.04 7 1 -0.12 -0.22 0.34 -0.09 -0.19 0.28 0.02 0.04 -0.06 8 1 0.04 -0.04 -0.05 -0.31 0.30 0.31 0.07 -0.07 -0.07 9 6 0.02 0.02 -0.01 0.02 -0.02 -0.04 -0.02 -0.04 0.01 10 1 -0.06 -0.13 0.20 -0.06 -0.14 0.20 0.07 0.15 -0.24 11 1 -0.09 -0.15 -0.06 0.09 0.14 0.04 0.18 0.31 0.11 12 1 -0.03 0.03 0.03 -0.26 0.24 0.25 -0.05 0.04 0.05 13 6 -0.02 0.03 -0.04 0.00 0.00 -0.01 -0.05 -0.04 -0.01 14 1 0.32 -0.10 0.19 0.05 -0.01 0.03 0.25 -0.09 0.16 15 1 -0.01 0.00 -0.01 0.01 0.02 0.01 0.28 0.48 0.17 16 1 -0.11 -0.21 0.32 -0.02 -0.03 0.05 0.06 0.14 -0.22 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 -- 545.38452 545.45396 545.55941 X 0.99926 0.02664 0.02780 Y -0.02609 0.99946 -0.02000 Z -0.02831 0.01926 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15879 0.15876 Rotational constants (GHZ): 3.30912 3.30870 3.30806 Zero-point vibrational energy 400297.7 (Joules/Mol) 95.67345 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.15 271.22 274.49 292.79 317.26 (Kelvin) 318.68 382.61 383.99 384.22 882.46 1082.95 1086.62 1087.22 1176.88 1177.15 1185.88 1394.85 1395.65 1452.13 1452.70 1452.75 1948.52 1950.80 1951.56 1990.66 2086.11 2086.30 2086.68 2097.89 2098.29 2123.67 2125.60 2125.73 4404.27 4404.42 4404.65 4407.07 4538.12 4538.32 4538.62 4539.05 4539.12 4541.19 4541.34 4541.75 Zero-point correction= 0.152465 (Hartree/Particle) Thermal correction to Energy= 0.161004 Thermal correction to Enthalpy= 0.161948 Thermal correction to Gibbs Free Energy= 0.120924 Sum of electronic and zero-point Energies= -500.676362 Sum of electronic and thermal Energies= -500.667823 Sum of electronic and thermal Enthalpies= -500.666879 Sum of electronic and thermal Free Energies= -500.707903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.032 30.354 86.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.254 24.392 20.316 Vibration 1 0.621 1.894 2.575 Vibration 2 0.633 1.856 2.242 Vibration 3 0.634 1.853 2.220 Vibration 4 0.639 1.835 2.101 Vibration 5 0.647 1.810 1.955 Vibration 6 0.648 1.808 1.947 Vibration 7 0.672 1.736 1.623 Vibration 8 0.672 1.734 1.616 Vibration 9 0.672 1.734 1.615 Vibration 10 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.239216D-55 -55.621210 -128.072569 Total V=0 0.321984D+15 14.507834 33.405523 Vib (Bot) 0.485613D-68 -68.313709 -157.298129 Vib (Bot) 1 0.128138D+01 0.107677 0.247934 Vib (Bot) 2 0.106227D+01 0.026235 0.060407 Vib (Bot) 3 0.104875D+01 0.020672 0.047600 Vib (Bot) 4 0.978515D+00 -0.009432 -0.021719 Vib (Bot) 5 0.896838D+00 -0.047286 -0.108880 Vib (Bot) 6 0.892483D+00 -0.049400 -0.113748 Vib (Bot) 7 0.728245D+00 -0.137722 -0.317117 Vib (Bot) 8 0.725267D+00 -0.139502 -0.321216 Vib (Bot) 9 0.724781D+00 -0.139793 -0.321886 Vib (Bot) 10 0.240108D+00 -0.619593 -1.426665 Vib (V=0) 0.653634D+02 1.815335 4.179963 Vib (V=0) 1 0.187547D+01 0.273111 0.628861 Vib (V=0) 2 0.167406D+01 0.223771 0.515252 Vib (V=0) 3 0.166184D+01 0.220590 0.507927 Vib (V=0) 4 0.159886D+01 0.203810 0.469290 Vib (V=0) 5 0.152680D+01 0.183782 0.423174 Vib (V=0) 6 0.152300D+01 0.182700 0.420681 Vib (V=0) 7 0.138337D+01 0.140938 0.324522 Vib (V=0) 8 0.138092D+01 0.140167 0.322747 Vib (V=0) 9 0.138052D+01 0.140041 0.322457 Vib (V=0) 10 0.105466D+01 0.023114 0.053222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144211D+06 5.158998 11.879032 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018652 0.000017263 -0.000016526 2 1 0.000044665 0.000070553 -0.000003892 3 1 -0.000042506 -0.000070795 0.000072721 4 1 -0.000072669 0.000045035 -0.000043744 5 6 0.000058684 0.000033306 0.000031129 6 1 -0.000030796 -0.000095677 0.000017427 7 1 -0.000095587 0.000038942 -0.000014663 8 1 -0.000017940 0.000128152 -0.000004930 9 6 -0.000027264 0.000060073 -0.000042973 10 1 0.000035446 0.000036418 0.000043305 11 1 0.000048615 -0.000078410 0.000038724 12 1 -0.000031918 0.000064857 0.000009837 13 6 -0.000099866 0.000177857 0.000154536 14 1 0.000061017 -0.000000229 -0.000037672 15 1 -0.000002703 -0.000076159 -0.000110516 16 1 0.000045485 -0.000073799 -0.000041637 17 15 0.000108685 -0.000277388 -0.000051124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277388 RMS 0.000075155 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 --- 0.00095 0.00142 0.00145 0.00164 0.00413 Eigenvalues --- 0.00416 0.00696 0.00701 0.00702 0.03840 Eigenvalues --- 0.03844 0.03878 0.03892 0.05187 0.05219 Eigenvalues --- 0.05221 0.06160 0.06164 0.09837 0.09840 Eigenvalues --- 0.09841 0.10114 0.10126 0.10127 0.11102 Eigenvalues --- 0.11106 0.15893 0.15924 0.15930 0.20279 Eigenvalues --- 0.35595 0.35650 0.35675 0.56554 0.64755 Eigenvalues --- 0.64794 0.64818 0.72543 0.72566 0.72573 Eigenvalues --- 0.83235 0.83267 0.83302 0.86309 0.86331 Angle between quadratic step and forces= 65.60 degrees. Linear search not attempted -- first point. TrRot= -0.000067 -0.000046 0.000157 0.000002 -0.000004 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.90121 0.00002 0.00000 -0.00013 -0.00020 -0.90141 Y1 -1.81491 0.00002 0.00000 -0.00048 -0.00053 -1.81544 Z1 2.77025 -0.00002 0.00000 0.00049 0.00065 2.77089 X2 0.78348 0.00004 0.00000 0.00075 0.00067 0.78415 Y2 -2.35617 0.00007 0.00000 -0.00154 -0.00158 -2.35775 Z2 3.83769 0.00000 0.00000 -0.00135 -0.00119 3.83650 X3 -2.13193 -0.00004 0.00000 0.00108 0.00100 -2.13093 Y3 -0.68229 -0.00007 0.00000 -0.00160 -0.00166 -0.68395 Z3 3.98393 0.00007 0.00000 0.00291 0.00306 3.98699 X4 -1.91050 -0.00007 0.00000 -0.00227 -0.00233 -1.91283 Y4 -3.52419 0.00005 0.00000 0.00108 0.00103 -3.52316 Z4 2.19550 -0.00004 0.00000 -0.00053 -0.00039 2.19511 X5 1.67392 0.00006 0.00000 -0.00056 -0.00064 1.67328 Y5 2.83148 0.00003 0.00000 0.00048 0.00044 2.83192 Z5 0.98129 0.00003 0.00000 -0.00044 -0.00028 0.98101 X6 3.37100 -0.00003 0.00000 -0.00087 -0.00095 3.37005 Y6 2.31651 -0.00010 0.00000 0.00000 -0.00003 2.31648 Z6 2.04215 0.00002 0.00000 -0.00021 -0.00004 2.04211 X7 2.22686 -0.00010 0.00000 -0.00170 -0.00178 2.22507 Y7 3.93419 0.00004 0.00000 -0.00069 -0.00073 3.93346 Z7 -0.67669 -0.00001 0.00000 -0.00166 -0.00149 -0.67819 X8 0.45510 -0.00002 0.00000 -0.00022 -0.00031 0.45479 Y8 3.98829 0.00013 0.00000 0.00270 0.00265 3.99095 Z8 2.18392 0.00000 0.00000 -0.00187 -0.00172 2.18220 X9 -2.81552 -0.00003 0.00000 0.00038 0.00032 -2.81520 Y9 0.88472 0.00006 0.00000 0.00051 0.00045 0.88518 Z9 -1.75297 -0.00004 0.00000 0.00016 0.00030 -1.75266 X10 -2.29035 0.00004 0.00000 0.00202 0.00196 -2.28839 Y10 1.97955 0.00004 0.00000 0.00155 0.00150 1.98105 Z10 -3.42518 0.00004 0.00000 0.00139 0.00153 -3.42365 X11 -3.83592 0.00005 0.00000 0.00165 0.00160 -3.83432 Y11 -0.80964 -0.00008 0.00000 -0.00004 -0.00010 -0.80973 Z11 -2.35169 0.00004 0.00000 -0.00069 -0.00055 -2.35223 X12 -4.05624 -0.00003 0.00000 -0.00031 -0.00038 -4.05662 Y12 2.02978 0.00006 0.00000 0.00041 0.00035 2.03012 Z12 -0.56136 0.00001 0.00000 -0.00021 -0.00006 -0.56143 X13 2.04273 -0.00010 0.00000 -0.00019 -0.00024 2.04249 Y13 -1.90169 0.00018 0.00000 0.00003 -0.00001 -1.90170 Z13 -1.99848 0.00015 0.00000 0.00047 0.00064 -1.99785 X14 3.74302 0.00006 0.00000 0.00058 0.00053 3.74355 Y14 -2.44251 0.00000 0.00000 -0.00008 -0.00011 -2.44262 Z14 -0.95582 -0.00004 0.00000 -0.00062 -0.00044 -0.95626 X15 1.04893 0.00000 0.00000 0.00074 0.00070 1.04964 Y15 -3.61163 -0.00008 0.00000 -0.00032 -0.00036 -3.61199 Z15 -2.59704 -0.00011 0.00000 -0.00118 -0.00102 -2.59805 X16 2.59412 0.00005 0.00000 0.00031 0.00027 2.59438 Y16 -0.82207 -0.00007 0.00000 -0.00070 -0.00073 -0.82280 Z16 -3.67214 -0.00004 0.00000 0.00009 0.00025 -3.67189 X17 0.00019 0.00011 0.00000 -0.00015 -0.00021 -0.00002 Y17 0.00017 -0.00028 0.00000 -0.00054 -0.00059 -0.00042 Z17 -0.00025 -0.00005 0.00000 0.00058 0.00074 0.00049 Item Value Threshold Converged? 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PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 14 minutes 30.8 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 20:38:49 2012.