Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88661/Gau-9146.inp" -scrdir="/home/scan-user-1/run/88661/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9147. 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.6613974.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; -------------------- [N(CH3)4]+ Frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.07603 0.88294 -0.58389 H 1.84198 1.05334 0.1729 H 1.51097 0.38372 -1.44997 H 0.63005 1.83135 -0.88404 C -0.6119 0.67966 1.20078 H -1.04706 1.62828 0.88577 H -1.38534 0.03332 1.61611 H 0.16745 0.8542 1.94281 C -1.06811 -0.24493 -1.038 H -0.61632 -0.73484 -1.90075 H -1.83915 -0.88376 -0.60692 H -1.49839 0.71185 -1.33441 C 0.60397 -1.3177 0.42108 H 1.37353 -1.12974 1.17001 H -0.18048 -1.94728 0.84138 H 1.04264 -1.80017 -0.45257 N 0.00003 -0.00002 -0.00002 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 1.076032 0.882941 -0.583885 2 1 0 1.841976 1.053344 0.172901 3 1 0 1.510966 0.383724 -1.449970 4 1 0 0.630053 1.831345 -0.884042 5 6 0 -0.611900 0.679664 1.200779 6 1 0 -1.047059 1.628280 0.885767 7 1 0 -1.385339 0.033318 1.616114 8 1 0 0.167450 0.854199 1.942812 9 6 0 -1.068108 -0.244932 -1.038004 10 1 0 -0.616321 -0.734842 -1.900751 11 1 0 -1.839153 -0.883759 -0.606922 12 1 0 -1.498387 0.711848 -1.334407 13 6 0 0.603967 -1.317695 0.421079 14 1 0 1.373527 -1.129743 1.170006 15 1 0 -0.180476 -1.947276 0.841384 16 1 0 1.042640 -1.800170 -0.452566 17 7 0 0.000025 -0.000020 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090178 1.786524 0.000000 4 H 1.090166 1.786385 1.786586 0.000000 5 C 2.464845 2.686574 3.408902 2.686130 0.000000 6 H 2.687550 3.030718 3.680772 2.446664 1.090169 7 H 3.408842 3.679522 4.232285 3.680419 1.090172 8 H 2.685246 2.444643 3.679314 3.026536 1.090166 9 C 2.464885 3.408871 2.686363 2.686705 2.464783 10 H 2.686153 3.679792 2.445351 3.028607 3.408861 11 H 3.408821 4.232163 3.679747 3.680430 2.686675 12 H 2.687041 3.680574 3.029394 2.446704 2.685901 13 C 2.464873 2.686277 2.686689 3.408882 2.464895 14 H 2.686175 2.445308 3.028819 3.679662 2.686414 15 H 3.408861 3.679796 3.680332 4.232260 2.686281 16 H 2.686530 3.028645 2.446127 3.680258 3.408904 17 N 1.509407 2.128911 2.128980 2.128926 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786545 0.000000 8 H 1.786499 1.786542 0.000000 9 C 2.685193 2.687452 3.408806 0.000000 10 H 3.678935 3.681005 4.232295 1.090163 0.000000 11 H 3.027519 2.447216 3.680774 1.090157 1.786474 12 H 2.443914 3.029646 3.679054 1.090148 1.786532 13 C 3.408899 2.685272 2.687628 2.464869 2.686953 14 H 3.680587 3.027055 2.447014 3.408780 3.680352 15 H 3.679339 2.444311 3.030257 2.686627 3.029730 16 H 4.232286 3.679157 3.680960 2.686403 2.446286 17 N 2.128935 2.128904 2.128924 1.509404 2.128996 11 12 13 14 15 11 H 0.000000 12 H 1.786426 0.000000 13 C 2.685875 3.408910 0.000000 14 H 3.679578 4.232190 1.090156 0.000000 15 H 2.445377 3.679932 1.090128 1.786415 0.000000 16 H 3.027931 3.680312 1.090170 1.786533 1.786606 17 N 2.128826 2.128986 1.509416 2.128789 2.128931 16 17 16 H 0.000000 17 N 2.128940 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] 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 -1.074220 -0.884687 -0.584577 2 1 0 -1.841838 -1.053933 0.170772 3 1 0 -1.507390 -0.387468 -1.452693 4 1 0 -0.627061 -1.833475 -0.881751 5 6 0 0.609448 -0.676889 1.203590 6 1 0 1.045822 -1.625925 0.891536 7 1 0 1.381589 -0.029297 1.619399 8 1 0 -0.171539 -0.850304 1.944163 9 6 0 1.070397 0.243354 -1.036015 10 1 0 0.620371 0.731264 -1.900813 11 1 0 1.840111 0.883458 -0.604450 12 1 0 1.501852 -0.713810 -1.329455 13 6 0 -0.605616 1.318244 0.416971 14 1 0 -1.376822 1.131431 1.164489 15 1 0 0.177526 1.949087 0.837810 16 1 0 -1.042499 1.798704 -0.458679 17 7 0 -0.000025 0.000020 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176159 4.6175447 4.6173594 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0915688450 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473790. 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) = -214.181268938 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 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=43403637. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.81D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.83D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.69D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.65D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.89D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.32D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.35D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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) 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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92557 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58034 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00424 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29165 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44843 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54825 0.62476 0.62482 Alpha virt. eigenvalues -- 0.62483 0.67848 0.67853 0.67854 0.67969 Alpha virt. eigenvalues -- 0.73004 0.73117 0.73119 0.73120 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77915 0.77917 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27489 1.27494 1.27503 1.30283 Alpha virt. eigenvalues -- 1.30285 1.30287 1.58820 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61882 1.63900 1.63903 1.69271 1.69277 Alpha virt. eigenvalues -- 1.69281 1.82225 1.82226 1.82230 1.83660 Alpha virt. eigenvalues -- 1.86854 1.86861 1.86862 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91324 1.92365 1.92368 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10500 2.21817 2.21821 2.21822 Alpha virt. eigenvalues -- 2.40719 2.40723 2.44136 2.44141 2.44146 Alpha virt. eigenvalues -- 2.47242 2.47841 2.47842 2.47849 2.66404 Alpha virt. eigenvalues -- 2.66411 2.66414 2.71267 2.71269 2.75276 Alpha virt. eigenvalues -- 2.75279 2.75280 2.95984 3.03759 3.03762 Alpha virt. eigenvalues -- 3.03764 3.20522 3.20524 3.20530 3.23323 Alpha virt. eigenvalues -- 3.23329 3.23331 3.32453 3.32456 3.96326 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33176 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928830 0.390113 0.390124 0.390123 -0.045935 -0.002990 2 H 0.390113 0.499886 -0.023027 -0.023048 -0.002999 -0.000386 3 H 0.390124 -0.023027 0.499838 -0.023026 0.003862 0.000009 4 H 0.390123 -0.023048 -0.023026 0.499876 -0.002979 0.003150 5 C -0.045935 -0.002999 0.003862 -0.002979 4.928652 0.390129 6 H -0.002990 -0.000386 0.000009 0.003150 0.390129 0.499892 7 H 0.003863 0.000010 -0.000192 0.000011 0.390122 -0.023038 8 H -0.002992 0.003162 0.000012 -0.000392 0.390121 -0.023034 9 C -0.045938 0.003863 -0.002992 -0.002986 -0.045939 -0.003000 10 H -0.002994 0.000011 0.003158 -0.000389 0.003862 0.000012 11 H 0.003864 -0.000192 0.000010 0.000010 -0.002980 -0.000390 12 H -0.002984 0.000010 -0.000388 0.003150 -0.003001 0.003166 13 C -0.045939 -0.002995 -0.002989 0.003863 -0.045909 0.003862 14 H -0.002995 0.003159 -0.000389 0.000011 -0.002979 0.000010 15 H 0.003862 0.000011 0.000010 -0.000192 -0.003002 0.000011 16 H -0.002985 -0.000389 0.003153 0.000010 0.003862 -0.000192 17 N 0.240706 -0.028835 -0.028828 -0.028844 0.240658 -0.028831 7 8 9 10 11 12 1 C 0.003863 -0.002992 -0.045938 -0.002994 0.003864 -0.002984 2 H 0.000010 0.003162 0.003863 0.000011 -0.000192 0.000010 3 H -0.000192 0.000012 -0.002992 0.003158 0.000010 -0.000388 4 H 0.000011 -0.000392 -0.002986 -0.000389 0.000010 0.003150 5 C 0.390122 0.390121 -0.045939 0.003862 -0.002980 -0.003001 6 H -0.023038 -0.023034 -0.003000 0.000012 -0.000390 0.003166 7 H 0.499935 -0.023042 -0.002982 0.000009 0.003146 -0.000387 8 H -0.023042 0.499912 0.003863 -0.000192 0.000010 0.000011 9 C -0.002982 0.003863 4.928702 0.390120 0.390121 0.390130 10 H 0.000009 -0.000192 0.390120 0.499894 -0.023034 -0.023037 11 H 0.003146 0.000010 0.390121 -0.023034 0.499918 -0.023046 12 H -0.000387 0.000011 0.390130 -0.023037 -0.023046 0.499898 13 C -0.002994 -0.002985 -0.045930 -0.002986 -0.002993 0.003861 14 H -0.000391 0.003148 0.003864 0.000010 0.000011 -0.000192 15 H 0.003164 -0.000387 -0.002994 -0.000387 0.003157 0.000010 16 H 0.000011 0.000009 -0.002987 0.003152 -0.000390 0.000011 17 N -0.028847 -0.028832 0.240683 -0.028829 -0.028842 -0.028833 13 14 15 16 17 1 C -0.045939 -0.002995 0.003862 -0.002985 0.240706 2 H -0.002995 0.003159 0.000011 -0.000389 -0.028835 3 H -0.002989 -0.000389 0.000010 0.003153 -0.028828 4 H 0.003863 0.000011 -0.000192 0.000010 -0.028844 5 C -0.045909 -0.002979 -0.003002 0.003862 0.240658 6 H 0.003862 0.000010 0.000011 -0.000192 -0.028831 7 H -0.002994 -0.000391 0.003164 0.000011 -0.028847 8 H -0.002985 0.003148 -0.000387 0.000009 -0.028832 9 C -0.045930 0.003864 -0.002994 -0.002987 0.240683 10 H -0.002986 0.000010 -0.000387 0.003152 -0.028829 11 H -0.002993 0.000011 0.003157 -0.000390 -0.028842 12 H 0.003861 -0.000192 0.000010 0.000011 -0.028833 13 C 4.928657 0.390121 0.390126 0.390126 0.240683 14 H 0.390121 0.499927 -0.023042 -0.023036 -0.028843 15 H 0.390126 -0.023042 0.499883 -0.023029 -0.028830 16 H 0.390126 -0.023036 -0.023029 0.499877 -0.028841 17 N 0.240683 -0.028843 -0.028830 -0.028841 6.780367 Mulliken charges: 1 1 C -0.195735 2 H 0.181647 3 H 0.181655 4 H 0.181653 5 C -0.195545 6 H 0.181621 7 H 0.181603 8 H 0.181609 9 C -0.195601 10 H 0.181620 11 H 0.181619 12 H 0.181621 13 C -0.195580 14 H 0.181607 15 H 0.181629 16 H 0.181639 17 N -0.397062 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349219 5 C 0.349289 9 C 0.349259 13 C 0.349295 17 N -0.397062 APT charges: 1 1 C 0.190962 2 H 0.049941 3 H 0.049969 4 H 0.050009 5 C 0.190896 6 H 0.049975 7 H 0.049962 8 H 0.049930 9 C 0.190992 10 H 0.049966 11 H 0.049928 12 H 0.049968 13 C 0.190859 14 H 0.049947 15 H 0.049910 16 H 0.049974 17 N -0.363188 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340880 5 C 0.340764 9 C 0.340854 13 C 0.340691 17 N -0.363188 Electronic spatial extent (au): = 447.1157 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8373 ZZ= -25.8381 XY= 0.0000 XZ= 0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0004 ZZ= -0.0005 XY= 0.0000 XZ= 0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0070 YYY= 0.4879 ZZZ= 0.1843 XYY= -0.5759 XXY= -0.1959 XXZ= -0.4726 XZZ= 0.5818 YZZ= -0.2933 YYZ= 0.2865 XYZ= -0.6140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.5785 YYYY= -174.7172 ZZZZ= -176.5546 XXXY= 3.9261 XXXZ= -1.5284 YYYX= -3.3864 YYYZ= 4.0322 ZZZX= 0.1904 ZZZY= -4.8918 XXYY= -56.1657 XXZZ= -54.3185 YYZZ= -58.1694 XXYZ= 0.8577 YYXZ= 1.3405 ZZXY= -0.5393 N-N= 2.130915688450D+02 E-N=-9.116438797378D+02 KE= 2.120122459008D+02 Exact polarizability: 47.614 0.000 47.614 0.000 -0.001 47.614 Approx polarizability: 63.535 0.000 63.537 0.001 -0.001 63.536 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 --- -16.8417 -13.8185 -0.0006 0.0005 0.0011 5.3463 Low frequencies --- 182.3169 283.9279 288.6587 Diagonal vibrational polarizability: 1.4023876 1.4007051 1.4025329 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 -- 182.2805 283.9250 288.6402 Red. masses -- 1.0080 1.0331 1.0332 Frc consts -- 0.0197 0.0491 0.0507 IR Inten -- 0.0003 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.01 0.02 -0.01 2 1 -0.13 0.21 -0.08 0.02 -0.02 0.06 0.02 -0.04 0.01 3 1 0.18 -0.11 -0.15 -0.06 0.01 0.05 -0.06 0.08 0.05 4 1 -0.05 -0.10 0.24 -0.02 0.01 -0.01 -0.01 0.05 -0.10 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 6 1 0.27 0.14 -0.06 0.38 0.20 -0.08 0.17 0.08 -0.05 7 1 -0.21 0.13 0.18 -0.28 0.20 0.24 -0.16 0.06 0.14 8 1 -0.06 -0.27 -0.13 -0.06 -0.37 -0.17 -0.07 -0.22 -0.10 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 -0.01 0.01 10 1 0.06 0.26 0.12 -0.03 -0.04 -0.02 -0.07 -0.41 -0.18 11 1 0.15 -0.24 0.09 -0.01 0.00 -0.04 -0.21 0.34 -0.13 12 1 -0.20 -0.03 -0.21 -0.01 -0.02 0.00 0.30 0.02 0.33 13 6 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.01 14 1 0.20 0.03 0.21 -0.25 -0.01 -0.28 0.21 0.04 0.21 15 1 0.05 0.11 -0.27 -0.04 -0.14 0.34 0.08 0.10 -0.25 16 1 -0.25 -0.14 0.05 0.36 0.19 -0.08 -0.22 -0.11 0.06 17 7 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 -- 294.8825 360.9798 362.0157 Red. masses -- 1.0334 2.3437 2.3473 Frc consts -- 0.0529 0.1799 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.16 -0.11 0.14 0.01 2 1 -0.25 0.41 -0.16 0.04 0.05 0.27 -0.11 0.23 0.03 3 1 0.34 -0.21 -0.30 -0.15 -0.15 0.15 -0.07 0.25 0.05 4 1 -0.10 -0.18 0.45 -0.08 -0.09 0.23 -0.28 0.08 -0.06 5 6 0.02 -0.01 -0.02 -0.01 -0.16 -0.08 0.16 0.02 -0.07 6 1 -0.05 -0.04 -0.02 -0.09 -0.14 -0.24 0.19 0.06 -0.15 7 1 0.08 -0.05 -0.07 0.05 -0.28 0.00 0.18 0.07 -0.18 8 1 0.04 0.05 0.03 -0.01 -0.22 -0.09 0.29 -0.05 0.05 9 6 -0.01 0.02 -0.01 0.05 0.15 0.08 0.11 -0.09 0.09 10 1 -0.07 -0.18 -0.09 0.08 0.20 0.10 0.27 -0.10 0.01 11 1 -0.13 0.21 -0.09 -0.06 0.18 0.22 0.11 -0.14 0.17 12 1 0.14 0.04 0.14 0.17 0.22 0.02 0.07 -0.14 0.20 13 6 0.00 -0.01 0.03 0.01 0.06 -0.16 -0.16 -0.06 -0.04 14 1 -0.09 -0.04 -0.07 -0.04 0.20 -0.19 -0.19 -0.18 -0.09 15 1 -0.02 -0.07 0.16 0.00 0.10 -0.22 -0.29 0.07 0.01 16 1 0.11 0.07 0.02 0.08 -0.07 -0.27 -0.19 -0.15 -0.07 17 7 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 -- 455.1419 456.1058 457.2317 Red. masses -- 2.3625 2.3680 2.3696 Frc consts -- 0.2883 0.2902 0.2919 IR Inten -- 0.2378 0.2428 0.2517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.10 0.13 0.10 0.11 -0.07 0.11 -0.01 2 1 0.07 0.09 0.28 0.16 0.13 0.15 -0.09 0.23 0.00 3 1 -0.26 -0.16 0.12 0.07 0.05 0.11 0.01 0.30 0.06 4 1 -0.18 -0.11 0.16 0.10 0.08 0.13 -0.31 0.03 -0.13 5 6 -0.11 0.10 -0.06 -0.08 -0.10 0.02 0.01 0.00 0.17 6 1 -0.09 0.06 0.13 -0.20 -0.13 -0.06 0.05 -0.04 0.35 7 1 -0.17 0.14 -0.01 -0.05 -0.28 0.23 -0.06 0.08 0.16 8 1 -0.22 0.21 -0.14 -0.23 -0.10 -0.13 -0.08 0.11 0.10 9 6 0.16 0.04 -0.05 0.03 -0.05 -0.14 -0.03 0.11 -0.07 10 1 0.29 0.09 -0.09 -0.08 -0.13 -0.13 -0.24 0.16 0.07 11 1 0.09 0.03 0.11 0.15 -0.07 -0.34 -0.09 0.20 -0.09 12 1 0.22 0.06 -0.02 -0.11 -0.13 -0.10 0.09 0.23 -0.27 13 6 0.02 -0.10 0.09 -0.13 0.00 0.01 0.04 -0.16 -0.10 14 1 0.11 -0.30 0.13 -0.15 -0.21 -0.06 0.00 -0.13 -0.13 15 1 0.03 -0.17 0.18 -0.32 0.18 0.09 -0.03 -0.06 -0.10 16 1 -0.09 0.08 0.25 -0.19 -0.10 -0.01 0.06 -0.25 -0.16 17 7 0.03 0.00 -0.15 0.11 0.09 0.02 0.09 -0.12 0.02 10 11 12 A A A Frequencies -- 735.8901 939.2396 939.7751 Red. masses -- 3.9997 2.6947 2.6882 Frc consts -- 1.2762 1.4006 1.3988 IR Inten -- 0.0000 21.8803 21.9919 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.15 0.10 -0.04 -0.03 0.04 0.14 0.15 0.09 2 1 0.18 0.15 0.09 -0.27 -0.20 -0.22 0.08 0.01 0.00 3 1 0.18 0.14 0.10 0.25 0.17 0.02 0.10 0.02 0.04 4 1 0.17 0.15 0.10 0.07 0.06 -0.09 0.21 0.17 0.11 5 6 -0.11 0.12 -0.21 -0.10 0.09 -0.12 0.00 -0.08 0.09 6 1 -0.10 0.12 -0.19 -0.08 0.16 -0.28 0.15 -0.01 0.08 7 1 -0.11 0.10 -0.20 -0.02 0.03 -0.18 -0.04 0.16 -0.23 8 1 -0.09 0.11 -0.20 0.11 -0.09 0.07 0.19 -0.10 0.29 9 6 -0.19 -0.04 0.18 0.17 0.03 -0.11 0.06 0.01 -0.12 10 1 -0.17 -0.04 0.17 -0.10 -0.01 0.00 0.28 0.10 -0.19 11 1 -0.18 -0.04 0.16 0.20 0.08 -0.24 -0.12 -0.02 0.22 12 1 -0.18 -0.03 0.17 0.07 0.00 -0.16 0.17 0.03 -0.03 13 6 0.10 -0.23 -0.07 0.01 -0.07 0.04 -0.05 -0.02 -0.02 14 1 0.10 -0.21 -0.07 -0.13 0.29 -0.01 0.00 0.23 0.11 15 1 0.09 -0.22 -0.07 0.02 0.03 -0.11 0.23 -0.34 -0.10 16 1 0.10 -0.22 -0.06 0.19 -0.31 -0.17 0.03 0.20 0.06 17 7 0.00 0.00 0.00 -0.05 -0.04 0.23 -0.22 -0.08 -0.06 13 14 15 A A A Frequencies -- 940.7629 1076.1701 1076.9568 Red. masses -- 2.6909 1.1943 1.1940 Frc consts -- 1.4032 0.8149 0.8160 IR Inten -- 21.8223 0.0037 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.03 -0.06 0.05 0.03 0.00 0.04 -0.05 2 1 0.06 0.18 0.04 -0.12 -0.29 -0.12 0.21 0.05 0.16 3 1 0.16 0.25 0.14 0.03 -0.17 -0.14 -0.27 -0.24 -0.08 4 1 -0.28 -0.12 -0.14 0.37 0.22 0.12 0.07 0.00 0.17 5 6 -0.04 0.01 -0.12 0.00 -0.03 -0.01 -0.01 -0.07 -0.03 6 1 0.10 -0.05 0.26 0.08 -0.03 0.12 0.20 -0.08 0.32 7 1 -0.16 0.19 -0.19 -0.07 0.09 -0.08 -0.17 0.24 -0.22 8 1 -0.07 0.18 -0.12 0.01 0.06 0.02 0.02 0.16 0.06 9 6 -0.01 -0.06 0.03 -0.01 -0.05 -0.03 0.01 0.05 0.02 10 1 -0.20 0.06 0.20 0.03 0.13 0.05 -0.01 -0.11 -0.06 11 1 -0.17 0.07 0.11 -0.22 0.04 0.22 0.18 -0.04 -0.17 12 1 0.25 0.14 -0.27 0.25 0.10 -0.15 -0.21 -0.09 0.14 13 6 -0.10 0.20 0.08 0.07 0.03 0.01 0.01 -0.02 0.07 14 1 -0.11 0.19 0.06 0.00 -0.30 -0.15 -0.16 0.24 -0.04 15 1 -0.03 0.15 0.03 -0.25 0.34 0.13 -0.04 0.15 -0.11 16 1 -0.03 0.08 -0.02 -0.10 -0.20 -0.03 0.16 -0.30 -0.17 17 7 0.08 -0.22 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1078.3307 1183.7966 1184.2136 Red. masses -- 1.1941 1.3055 1.3049 Frc consts -- 0.8181 1.0779 1.0782 IR Inten -- 0.0009 0.0002 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.03 -0.07 0.06 -0.06 -0.02 2 1 -0.17 -0.08 -0.14 0.24 0.11 0.17 0.07 0.22 0.05 3 1 0.20 0.15 0.04 -0.27 -0.19 -0.06 0.02 0.17 0.13 4 1 0.01 0.03 -0.11 -0.02 -0.05 0.15 -0.29 -0.19 -0.13 5 6 0.07 0.00 -0.03 0.02 0.07 0.03 -0.07 0.00 0.04 6 1 -0.07 -0.14 0.22 -0.19 0.07 -0.25 0.04 0.14 -0.20 7 1 -0.03 -0.07 0.28 0.16 -0.21 0.21 0.04 0.03 -0.22 8 1 -0.25 0.19 -0.33 -0.04 -0.14 -0.08 0.19 -0.17 0.27 9 6 -0.05 0.03 -0.05 -0.01 -0.08 -0.03 -0.06 0.03 -0.05 10 1 0.37 0.05 -0.27 0.01 0.14 0.08 0.29 0.05 -0.22 11 1 -0.07 -0.15 0.24 -0.25 0.04 0.21 -0.06 -0.12 0.19 12 1 -0.04 -0.06 0.27 0.28 0.10 -0.17 -0.02 -0.03 0.22 13 6 -0.01 -0.02 0.04 -0.02 -0.03 0.07 0.07 0.02 0.03 14 1 -0.10 0.21 0.00 -0.16 0.30 0.02 -0.04 -0.17 -0.14 15 1 0.02 0.03 -0.09 0.04 0.05 -0.15 -0.18 0.31 0.08 16 1 0.12 -0.15 -0.10 0.19 -0.22 -0.13 -0.04 -0.23 -0.05 17 7 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 -- 1304.7461 1305.2713 1305.6049 Red. masses -- 2.0655 2.0662 2.0616 Frc consts -- 2.0717 2.0741 2.0705 IR Inten -- 1.0945 1.0970 1.0566 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.03 0.01 -0.01 0.10 0.07 -0.08 -0.02 2 1 0.16 0.03 0.07 -0.25 -0.06 -0.18 0.01 0.32 0.01 3 1 -0.21 -0.11 0.00 0.26 0.10 0.03 -0.04 0.23 0.21 4 1 -0.08 -0.07 0.14 0.01 0.09 -0.23 -0.28 -0.20 -0.14 5 6 0.08 0.07 -0.02 0.02 0.02 0.08 0.06 -0.07 -0.03 6 1 -0.27 -0.10 0.00 -0.09 0.06 -0.19 0.06 -0.17 0.26 7 1 0.07 -0.14 0.33 0.12 -0.07 0.00 -0.20 0.17 0.08 8 1 -0.16 -0.05 -0.29 -0.03 -0.13 -0.01 -0.10 0.28 -0.12 9 6 0.06 0.07 0.00 0.04 0.00 0.09 0.06 -0.08 -0.01 10 1 -0.10 -0.17 -0.05 -0.22 -0.16 0.13 -0.17 0.13 0.23 11 1 0.18 -0.02 -0.10 0.14 0.13 -0.27 -0.18 0.20 0.00 12 1 -0.23 -0.08 0.07 -0.17 0.00 -0.20 0.16 0.05 -0.26 13 6 0.08 0.06 -0.02 0.03 -0.01 0.10 0.06 -0.05 -0.01 14 1 0.04 -0.32 -0.16 -0.24 0.12 -0.15 -0.03 -0.01 -0.08 15 1 -0.15 0.18 0.22 -0.04 0.26 -0.16 -0.09 0.12 0.03 16 1 -0.25 -0.10 0.05 0.12 -0.33 -0.12 -0.05 -0.05 0.04 17 7 -0.16 -0.15 0.05 -0.06 0.00 -0.22 -0.14 0.16 0.04 22 23 24 A A A Frequencies -- 1454.2295 1456.0865 1456.2412 Red. masses -- 1.1444 1.1451 1.1442 Frc consts -- 1.4259 1.4304 1.4297 IR Inten -- 5.3056 5.1990 5.7923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.05 -0.04 -0.03 -0.02 -0.02 -0.01 2 1 0.11 0.10 0.15 0.21 0.24 0.28 0.06 0.10 0.09 3 1 0.14 0.16 0.01 0.24 0.33 0.05 0.10 0.14 0.02 4 1 0.20 0.07 0.06 0.37 0.11 0.14 0.14 0.05 0.03 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.04 -0.07 6 1 0.00 0.01 0.00 -0.02 -0.02 0.02 0.14 -0.07 0.47 7 1 0.02 -0.02 0.00 0.00 -0.01 0.02 0.08 -0.35 0.34 8 1 0.01 -0.03 0.00 0.00 -0.02 -0.01 0.35 -0.20 0.29 9 6 0.03 0.01 -0.03 -0.05 -0.01 0.05 0.03 0.00 -0.02 10 1 -0.22 -0.02 0.09 0.34 -0.02 -0.17 -0.17 0.00 0.09 11 1 -0.10 0.00 0.21 0.20 -0.02 -0.35 -0.09 0.02 0.14 12 1 -0.16 -0.13 0.15 0.23 0.20 -0.25 -0.11 -0.09 0.09 13 6 0.04 -0.07 -0.02 0.01 0.00 0.00 -0.01 0.03 0.01 14 1 -0.08 0.47 0.01 -0.01 0.00 -0.02 0.01 -0.16 -0.02 15 1 -0.33 0.34 0.06 -0.02 0.01 0.02 0.12 -0.11 -0.04 16 1 -0.13 0.35 0.28 -0.03 0.00 0.02 0.05 -0.14 -0.11 17 7 0.01 -0.03 -0.02 -0.03 -0.02 0.01 -0.01 0.02 -0.03 25 26 27 A A A Frequencies -- 1486.4418 1486.8060 1487.2343 Red. masses -- 1.0439 1.0437 1.0435 Frc consts -- 1.3589 1.3593 1.3599 IR Inten -- 0.0233 0.0098 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.02 -0.03 0.01 0.01 0.01 -0.03 2 1 0.12 -0.04 0.13 -0.20 0.30 -0.14 -0.01 -0.21 -0.09 3 1 0.18 -0.11 -0.15 -0.26 -0.02 0.13 -0.07 0.24 0.15 4 1 -0.08 0.02 -0.15 0.21 0.10 -0.07 -0.04 -0.13 0.35 5 6 -0.01 0.01 0.01 0.00 0.03 0.02 -0.03 -0.01 0.01 6 1 0.12 0.04 0.08 -0.07 -0.09 0.23 0.36 0.18 -0.04 7 1 0.16 -0.10 -0.15 0.16 0.01 -0.27 0.20 -0.24 -0.04 8 1 -0.11 -0.07 -0.11 -0.10 -0.35 -0.18 -0.13 0.22 -0.06 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 10 1 0.16 0.34 0.12 0.03 -0.02 -0.02 0.15 -0.19 -0.16 11 1 -0.12 0.28 -0.23 -0.03 0.04 0.01 -0.20 0.20 0.11 12 1 -0.12 -0.13 0.16 -0.05 -0.01 -0.04 -0.30 -0.04 -0.32 13 6 0.02 0.02 -0.02 -0.02 0.00 -0.03 0.00 0.00 -0.01 14 1 -0.04 0.23 -0.02 0.30 0.04 0.31 0.06 0.02 0.06 15 1 0.03 -0.23 0.33 -0.19 0.05 0.23 -0.04 0.00 0.07 16 1 -0.32 -0.27 0.00 0.23 -0.05 -0.17 0.03 -0.03 -0.04 17 7 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 -- 1501.3901 1502.0813 1512.5599 Red. masses -- 1.0342 1.0344 1.1770 Frc consts -- 1.3736 1.3751 1.5866 IR Inten -- 0.0420 0.0257 0.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.04 0.02 2 1 -0.08 -0.15 -0.13 0.19 -0.27 0.14 -0.13 -0.17 -0.20 3 1 -0.13 0.22 0.18 0.25 0.05 -0.11 -0.16 -0.24 -0.03 4 1 0.01 -0.10 0.32 -0.19 -0.10 0.08 -0.27 -0.08 -0.09 5 6 -0.01 0.02 0.01 0.02 0.01 0.00 -0.02 0.03 -0.05 6 1 0.04 -0.03 0.19 -0.30 -0.15 0.04 0.07 -0.04 0.28 7 1 0.19 -0.05 -0.25 -0.15 0.20 0.00 0.04 -0.20 0.19 8 1 -0.13 -0.24 -0.18 0.10 -0.20 0.04 0.21 -0.13 0.16 9 6 -0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.01 0.04 10 1 -0.01 0.27 0.16 0.19 0.13 -0.01 0.28 0.00 -0.12 11 1 0.07 0.02 -0.18 -0.19 0.29 -0.09 0.12 0.01 -0.26 12 1 0.12 -0.04 0.27 -0.25 -0.11 -0.04 0.15 0.14 -0.19 13 6 0.00 -0.01 0.02 -0.02 -0.01 0.00 0.02 -0.05 -0.02 14 1 -0.19 -0.14 -0.22 0.16 -0.16 0.14 -0.04 0.27 0.00 15 1 0.12 0.07 -0.32 -0.10 0.18 -0.12 -0.19 0.18 0.04 16 1 -0.02 0.18 0.12 0.31 0.14 -0.08 -0.08 0.20 0.17 17 7 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 -- 1531.2213 1532.0816 1532.4491 Red. masses -- 1.0579 1.0579 1.0581 Frc consts -- 1.4614 1.4631 1.4640 IR Inten -- 53.5178 53.1803 53.1807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 -0.02 0.00 2 1 0.03 0.14 0.07 -0.12 -0.14 -0.17 -0.21 0.33 -0.14 3 1 0.03 -0.14 -0.09 -0.15 0.24 0.21 -0.29 -0.08 0.11 4 1 0.02 0.08 -0.20 0.06 -0.08 0.33 0.27 0.14 -0.09 5 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 6 1 0.34 0.20 -0.12 -0.11 0.00 -0.20 -0.11 -0.01 -0.13 7 1 0.13 -0.25 0.11 -0.20 0.08 0.25 -0.15 0.08 0.14 8 1 -0.09 0.33 0.00 0.16 0.17 0.20 0.10 0.09 0.12 9 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.01 10 1 0.02 0.25 0.13 -0.03 0.25 0.15 0.25 0.14 -0.04 11 1 0.06 0.05 -0.20 0.09 0.00 -0.19 -0.23 0.34 -0.09 12 1 0.07 -0.05 0.22 0.11 -0.03 0.26 -0.31 -0.14 -0.05 13 6 -0.02 -0.01 0.00 0.00 0.01 -0.02 0.00 0.01 0.01 14 1 0.17 -0.20 0.14 0.15 0.17 0.19 -0.17 -0.06 -0.18 15 1 -0.13 0.24 -0.14 -0.12 -0.05 0.29 0.12 -0.02 -0.18 16 1 0.34 0.18 -0.07 0.01 -0.17 -0.11 -0.11 0.09 0.11 17 7 -0.04 -0.03 0.01 0.01 -0.02 -0.05 0.03 -0.04 0.02 34 35 36 A A A Frequencies -- 3087.4003 3087.9971 3088.4407 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7864 5.7887 5.7904 IR Inten -- 1.0635 1.0704 1.0710 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 0.01 0.01 2 1 0.17 0.04 -0.17 -0.27 -0.06 0.27 -0.13 -0.03 0.13 3 1 0.10 -0.12 0.20 -0.15 0.18 -0.31 -0.08 0.09 -0.16 4 1 -0.10 0.20 0.06 0.17 -0.34 -0.10 0.08 -0.17 -0.05 5 6 0.00 0.00 0.01 0.01 -0.02 0.03 -0.01 0.01 -0.01 6 1 -0.06 0.13 0.04 -0.17 0.37 0.13 0.09 -0.20 -0.07 7 1 -0.11 -0.10 -0.06 -0.29 -0.25 -0.15 0.17 0.14 0.09 8 1 0.11 0.02 -0.10 0.31 0.06 -0.28 -0.16 -0.03 0.15 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.03 10 1 0.03 -0.03 0.06 0.02 -0.02 0.04 0.21 -0.22 0.38 11 1 -0.05 -0.04 -0.03 -0.02 -0.02 -0.01 -0.34 -0.28 -0.20 12 1 -0.02 0.06 0.02 -0.01 0.03 0.01 -0.19 0.43 0.12 13 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.35 -0.09 0.34 -0.04 -0.01 0.04 -0.06 -0.02 0.06 15 1 0.36 0.28 0.19 0.05 0.04 0.03 0.07 0.06 0.04 16 1 -0.20 0.21 -0.40 -0.02 0.02 -0.04 -0.04 0.04 -0.08 17 7 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 -- 3096.4030 3188.5203 3189.1610 Red. masses -- 1.0325 1.1091 1.1088 Frc consts -- 5.8327 6.6434 6.6446 IR Inten -- 0.0019 0.0066 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.01 0.02 -0.04 0.03 -0.04 0.01 2 1 0.20 0.04 -0.20 -0.22 -0.04 0.21 -0.02 -0.01 0.03 3 1 0.12 -0.14 0.24 0.13 -0.16 0.26 -0.14 0.16 -0.28 4 1 -0.12 0.25 0.08 0.01 -0.02 -0.01 -0.17 0.34 0.11 5 6 0.01 -0.01 0.02 0.02 -0.02 -0.02 0.03 0.05 0.01 6 1 -0.11 0.24 0.08 -0.09 0.21 0.07 0.12 -0.24 -0.09 7 1 -0.20 -0.17 -0.10 0.04 0.03 0.02 -0.35 -0.30 -0.18 8 1 0.20 0.04 -0.19 -0.13 -0.03 0.12 -0.15 -0.03 0.15 9 6 0.02 0.00 -0.02 -0.01 0.02 0.00 -0.01 0.01 -0.01 10 1 0.13 -0.14 0.24 0.05 -0.05 0.09 0.07 -0.08 0.13 11 1 -0.21 -0.18 -0.12 -0.06 -0.04 -0.03 0.03 0.03 0.02 12 1 -0.12 0.27 0.08 0.07 -0.17 -0.05 0.05 -0.11 -0.04 13 6 -0.01 0.02 0.01 -0.02 -0.03 0.07 -0.05 -0.02 -0.01 14 1 0.20 0.05 -0.19 0.42 0.11 -0.40 0.20 0.05 -0.20 15 1 -0.20 -0.15 -0.10 0.05 0.04 0.04 0.32 0.25 0.17 16 1 0.11 -0.12 0.22 -0.21 0.22 -0.42 0.05 -0.06 0.11 17 7 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 -- 3189.3176 3190.2236 3190.3011 Red. masses -- 1.1088 1.1098 1.1100 Frc consts -- 6.6450 6.6550 6.6561 IR Inten -- 0.0011 0.0078 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.00 -0.01 0.02 0.04 -0.04 0.00 2 1 0.31 0.07 -0.31 0.11 0.02 -0.12 -0.12 -0.04 0.13 3 1 -0.10 0.12 -0.20 -0.06 0.07 -0.12 -0.10 0.13 -0.23 4 1 0.08 -0.17 -0.04 0.00 -0.01 0.00 -0.20 0.41 0.13 5 6 0.04 -0.01 -0.03 0.01 -0.04 -0.03 -0.04 -0.02 0.01 6 1 -0.13 0.29 0.10 -0.19 0.41 0.14 -0.01 0.00 0.00 7 1 -0.06 -0.06 -0.04 0.18 0.15 0.09 0.24 0.21 0.13 8 1 -0.31 -0.07 0.28 -0.17 -0.04 0.15 0.25 0.05 -0.23 9 6 -0.04 0.01 -0.04 0.03 0.04 0.04 -0.03 0.05 -0.01 10 1 0.18 -0.19 0.33 -0.07 0.09 -0.13 0.16 -0.17 0.30 11 1 0.24 0.20 0.14 -0.36 -0.30 -0.21 -0.03 -0.01 -0.02 12 1 0.03 -0.08 -0.03 0.14 -0.30 -0.08 0.16 -0.37 -0.11 13 6 0.02 0.01 0.01 -0.03 0.00 -0.03 0.03 0.01 0.01 14 1 -0.04 -0.01 0.05 -0.02 0.00 0.01 -0.09 -0.02 0.09 15 1 -0.17 -0.13 -0.09 0.22 0.17 0.11 -0.18 -0.14 -0.10 16 1 -0.06 0.07 -0.13 0.12 -0.14 0.26 -0.04 0.05 -0.10 17 7 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 -- 3194.8237 3195.1841 3195.3133 Red. masses -- 1.1088 1.1088 1.1087 Frc consts -- 6.6681 6.6694 6.6695 IR Inten -- 0.7838 0.7862 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 0.04 -0.04 0.00 0.01 -0.01 -0.01 2 1 0.36 0.07 -0.36 -0.13 -0.03 0.13 -0.05 -0.01 0.05 3 1 -0.16 0.19 -0.32 -0.11 0.13 -0.24 0.00 0.01 -0.01 4 1 0.04 -0.09 -0.02 -0.20 0.41 0.13 -0.04 0.10 0.03 5 6 -0.04 0.00 0.02 0.03 -0.02 -0.02 -0.02 -0.04 -0.01 6 1 0.06 -0.14 -0.05 -0.11 0.25 0.08 -0.12 0.25 0.09 7 1 0.13 0.11 0.07 -0.01 -0.01 -0.01 0.31 0.26 0.16 8 1 0.26 0.06 -0.24 -0.21 -0.05 0.19 0.10 0.01 -0.10 9 6 0.02 -0.01 0.02 0.03 -0.05 0.02 -0.02 -0.04 -0.03 10 1 -0.10 0.11 -0.19 -0.18 0.19 -0.34 0.06 -0.08 0.12 11 1 -0.07 -0.07 -0.04 -0.01 -0.02 0.00 0.36 0.30 0.21 12 1 -0.04 0.10 0.03 -0.16 0.37 0.11 -0.14 0.31 0.09 13 6 -0.02 -0.02 0.04 0.03 0.01 0.02 -0.04 -0.01 -0.02 14 1 0.28 0.07 -0.27 -0.04 -0.01 0.05 0.11 0.03 -0.12 15 1 0.04 0.03 0.03 -0.19 -0.15 -0.10 0.32 0.25 0.17 16 1 -0.14 0.15 -0.28 -0.08 0.10 -0.18 0.09 -0.11 0.20 17 7 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 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.83831 390.84434 390.86002 X 0.98770 0.15514 -0.01939 Y -0.15569 0.98731 -0.03119 Z 0.01430 0.03383 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22160 Rotational constants (GHZ): 4.61762 4.61754 4.61736 Zero-point vibrational energy 430918.0 (Joules/Mol) 102.99188 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.26 408.50 415.29 424.27 519.37 (Kelvin) 520.86 654.85 656.23 657.85 1058.78 1351.35 1352.13 1353.55 1548.37 1549.50 1551.48 1703.22 1703.82 1877.24 1877.99 1878.47 2092.31 2094.98 2095.20 2138.66 2139.18 2139.80 2160.16 2161.16 2176.23 2203.08 2204.32 2204.85 4442.07 4442.93 4443.57 4455.03 4587.56 4588.49 4588.71 4590.01 4590.13 4596.63 4597.15 4597.34 Zero-point correction= 0.164128 (Hartree/Particle) Thermal correction to Energy= 0.170774 Thermal correction to Enthalpy= 0.171718 Thermal correction to Gibbs Free Energy= 0.135197 Sum of electronic and zero-point Energies= -214.017141 Sum of electronic and thermal Energies= -214.010495 Sum of electronic and thermal Enthalpies= -214.009551 Sum of electronic and thermal Free Energies= -214.046072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.162 24.846 76.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.385 18.884 12.449 Vibration 1 0.630 1.864 2.305 Vibration 2 0.682 1.703 1.510 Vibration 3 0.685 1.695 1.482 Vibration 4 0.689 1.683 1.446 Vibration 5 0.735 1.553 1.118 Vibration 6 0.736 1.550 1.113 Vibration 7 0.813 1.350 0.780 Vibration 8 0.814 1.347 0.778 Vibration 9 0.815 1.345 0.774 Q Log10(Q) Ln(Q) Total Bot 0.651688D-62 -62.185960 -143.188465 Total V=0 0.203013D+14 13.307523 30.641704 Vib (Bot) 0.297185D-74 -74.526974 -171.604698 Vib (Bot) 1 0.110101D+01 0.041790 0.096224 Vib (Bot) 2 0.675747D+00 -0.170216 -0.391936 Vib (Bot) 3 0.663022D+00 -0.178472 -0.410947 Vib (Bot) 4 0.646769D+00 -0.189251 -0.435766 Vib (Bot) 5 0.507427D+00 -0.294626 -0.678402 Vib (Bot) 6 0.505625D+00 -0.296171 -0.681960 Vib (Bot) 7 0.375201D+00 -0.425736 -0.980293 Vib (Bot) 8 0.374112D+00 -0.426998 -0.983200 Vib (Bot) 9 0.372846D+00 -0.428471 -0.986590 Vib (V=0) 0.925784D+01 0.966510 2.225470 Vib (V=0) 1 0.170922D+01 0.232798 0.536037 Vib (V=0) 2 0.134062D+01 0.127304 0.293129 Vib (V=0) 3 0.133042D+01 0.123989 0.285495 Vib (V=0) 4 0.131750D+01 0.119751 0.275738 Vib (V=0) 5 0.121238D+01 0.083638 0.192584 Vib (V=0) 6 0.121110D+01 0.083178 0.191525 Vib (V=0) 7 0.112512D+01 0.051199 0.117890 Vib (V=0) 8 0.112447D+01 0.050947 0.117310 Vib (V=0) 9 0.112371D+01 0.050654 0.116636 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874697D+05 4.941858 11.379047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083162 -0.000042178 -0.000022808 2 1 0.000048492 0.000003334 -0.000001235 3 1 0.000034815 0.000013337 -0.000011064 4 1 -0.000002096 0.000026137 -0.000018123 5 6 0.000002856 -0.000019920 0.000010060 6 1 0.000025457 0.000020030 0.000024517 7 1 0.000011968 -0.000002062 -0.000053361 8 1 -0.000017491 0.000015753 0.000004071 9 6 -0.000009788 -0.000073364 -0.000022133 10 1 -0.000052072 0.000011796 0.000027033 11 1 -0.000011303 -0.000001811 0.000001137 12 1 0.000056861 0.000022541 0.000006640 13 6 0.000046409 0.000063702 0.000039220 14 1 0.000033580 -0.000033254 -0.000023987 15 1 -0.000054095 -0.000018500 0.000000951 16 1 0.000011911 -0.000021926 0.000023308 17 7 -0.000042341 0.000036385 0.000015773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083162 RMS 0.000031826 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 --- 0.00127 0.00326 0.00339 0.00351 0.01072 Eigenvalues --- 0.01078 0.01707 0.01718 0.01725 0.05295 Eigenvalues --- 0.06373 0.06378 0.06387 0.06851 0.06873 Eigenvalues --- 0.06877 0.07901 0.07907 0.10813 0.10813 Eigenvalues --- 0.10819 0.11199 0.11208 0.11216 0.13238 Eigenvalues --- 0.13248 0.19562 0.19580 0.19607 0.23938 Eigenvalues --- 0.42115 0.42134 0.42164 0.61903 0.67028 Eigenvalues --- 0.67075 0.67076 0.77890 0.77919 0.77934 Eigenvalues --- 0.90586 0.90594 0.90636 0.94115 0.94134 Angle between quadratic step and forces= 73.55 degrees. Linear search not attempted -- first point. TrRot= 0.000011 -0.000007 0.000011 0.000030 0.000017 0.000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.03341 -0.00008 0.00000 -0.00058 -0.00069 2.03272 Y1 1.66852 -0.00004 0.00000 0.00059 0.00071 1.66922 Z1 -1.10338 -0.00002 0.00000 -0.00044 -0.00046 -1.10384 X2 3.48083 0.00005 0.00000 -0.00017 -0.00028 3.48055 Y2 1.99053 0.00000 0.00000 0.00134 0.00154 1.99207 Z2 0.32674 0.00000 0.00000 -0.00084 -0.00089 0.32585 X3 2.85531 0.00003 0.00000 0.00003 -0.00005 2.85526 Y3 0.72513 0.00001 0.00000 0.00105 0.00122 0.72635 Z3 -2.74005 -0.00001 0.00000 -0.00046 -0.00050 -2.74054 X4 1.19063 0.00000 0.00000 -0.00118 -0.00140 1.18922 Y4 3.46074 0.00003 0.00000 0.00036 0.00042 3.46116 Z4 -1.67060 -0.00002 0.00000 -0.00057 -0.00058 -1.67118 X5 -1.15632 0.00000 0.00000 -0.00030 -0.00033 -1.15665 Y5 1.28438 -0.00002 0.00000 -0.00063 -0.00070 1.28368 Z5 2.26914 0.00001 0.00000 0.00005 0.00008 2.26923 X6 -1.97865 0.00003 0.00000 0.00422 0.00408 -1.97458 Y6 3.07700 0.00002 0.00000 0.00199 0.00187 3.07887 Z6 1.67386 0.00002 0.00000 0.00167 0.00172 1.67557 X7 -2.61791 0.00001 0.00000 -0.00386 -0.00380 -2.62171 Y7 0.06296 0.00000 0.00000 0.00089 0.00072 0.06368 Z7 3.05401 -0.00005 0.00000 -0.00443 -0.00438 3.04963 X8 0.31643 -0.00002 0.00000 -0.00195 -0.00197 0.31446 Y8 1.61420 0.00002 0.00000 -0.00535 -0.00534 1.60887 Z8 3.67138 0.00000 0.00000 0.00286 0.00287 3.67425 X9 -2.01843 -0.00001 0.00000 -0.00004 -0.00003 -2.01846 Y9 -0.46285 -0.00007 0.00000 -0.00036 -0.00049 -0.46334 Z9 -1.96154 -0.00002 0.00000 0.00024 0.00028 -1.96126 X10 -1.16468 -0.00005 0.00000 -0.00137 -0.00134 -1.16601 Y10 -1.38865 0.00001 0.00000 -0.00341 -0.00349 -1.39214 Z10 -3.59190 0.00003 0.00000 0.00144 0.00147 -3.59043 X11 -3.47550 -0.00001 0.00000 -0.00190 -0.00180 -3.47730 Y11 -1.67006 0.00000 0.00000 0.00271 0.00249 -1.66757 Z11 -1.14692 0.00000 0.00000 0.00145 0.00153 -1.14539 X12 -2.83154 0.00006 0.00000 0.00317 0.00305 -2.82849 Y12 1.34520 0.00002 0.00000 0.00039 0.00021 1.34541 Z12 -2.52166 0.00001 0.00000 -0.00199 -0.00193 -2.52359 X13 1.14133 0.00005 0.00000 0.00081 0.00098 1.14231 Y13 -2.49008 0.00006 0.00000 0.00029 0.00036 -2.48973 Z13 0.79572 0.00004 0.00000 0.00028 0.00027 0.79599 X14 2.59559 0.00003 0.00000 0.00223 0.00240 2.59799 Y14 -2.13490 -0.00003 0.00000 0.00021 0.00036 -2.13455 Z14 2.21099 -0.00002 0.00000 -0.00117 -0.00120 2.20979 X15 -0.34105 -0.00005 0.00000 0.00088 0.00114 -0.33991 Y15 -3.67982 -0.00002 0.00000 0.00077 0.00074 -3.67908 Z15 1.58999 0.00000 0.00000 0.00149 0.00150 1.59149 X16 1.97030 0.00001 0.00000 -0.00039 -0.00019 1.97012 Y16 -3.40183 -0.00002 0.00000 -0.00073 -0.00062 -3.40245 Z16 -0.85523 0.00002 0.00000 0.00023 0.00021 -0.85502 X17 0.00005 -0.00004 0.00000 0.00021 0.00022 0.00027 Y17 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00003 Z17 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00002 Item Value Threshold Converged? 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LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 8 minutes 1.1 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 15:10:30 2014.