Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102628/Gau-25550.inp" -scrdir="/home/scan-user-1/run/102628/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25553. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8309209.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- N(ch3)3(ch2oh)+ freq -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.41461 -0.87368 1.23559 H 0.42087 -0.23048 2.1162 H 1.32047 -1.47891 1.20767 C 0.41484 -0.87401 -1.23535 H -0.4719 -1.5039 -1.23603 H 0.4212 -0.23103 -2.11613 H 1.32073 -1.47917 -1.20714 C -0.8797 0.84175 -0.00022 H -0.83253 1.4711 0.89776 H -0.83251 1.47067 -0.8985 C 1.57509 0.92184 -0.00001 H 2.48299 0.31899 0.00018 H 1.54496 1.54455 -0.8947 H 1.54476 1.54483 0.89448 N 0.38559 -0.00217 0. H -0.47217 -1.50353 1.2363 O -1.93907 -0.05303 -0.00001 H -2.78248 0.42096 -0.00005 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 0.414612 -0.873684 1.235585 2 1 0 0.420874 -0.230476 2.116199 3 1 0 1.320469 -1.478906 1.207670 4 6 0 0.414841 -0.874008 -1.235351 5 1 0 -0.471904 -1.503900 -1.236032 6 1 0 0.421197 -0.231031 -2.116132 7 1 0 1.320730 -1.479168 -1.207139 8 6 0 -0.879695 0.841750 -0.000220 9 1 0 -0.832526 1.471104 0.897760 10 1 0 -0.832509 1.470674 -0.898500 11 6 0 1.575085 0.921837 -0.000012 12 1 0 2.482994 0.318986 0.000182 13 1 0 1.544958 1.544551 -0.894702 14 1 0 1.544762 1.544828 0.894481 15 7 0 0.385587 -0.002174 0.000001 16 1 0 -0.472171 -1.503525 1.236295 17 8 0 -1.939070 -0.053031 -0.000007 18 1 0 -2.782478 0.420956 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090521 0.000000 3 H 1.089793 1.786973 0.000000 4 C 2.470936 3.412779 2.674774 0.000000 5 H 2.700365 3.695418 3.030661 1.087695 0.000000 6 H 3.412778 4.232331 3.662450 1.090521 1.786729 7 H 2.674801 3.662451 2.414809 1.089793 1.793037 8 C 2.478943 2.705620 3.418357 2.478951 2.682461 9 H 2.677221 2.439463 3.665241 3.406705 3.678827 10 H 3.406706 3.681479 4.215601 2.677104 3.015303 11 C 2.469270 2.671774 2.699424 2.469269 3.406187 12 H 2.688287 3.005291 2.458029 2.688314 3.685453 13 H 3.415211 3.671486 3.689398 2.691214 3.671143 14 H 2.691243 2.430519 3.048174 3.415212 4.230930 15 N 1.512296 2.128770 2.124431 1.512298 2.125617 16 H 1.087697 1.786733 1.793038 2.700392 2.472327 17 O 2.782082 3.174768 3.757153 2.782261 2.405276 18 H 3.663915 3.894142 4.679983 3.664116 3.251380 6 7 8 9 10 6 H 0.000000 7 H 1.786973 0.000000 8 C 2.705598 3.418360 0.000000 9 H 3.681390 4.215592 1.097579 0.000000 10 H 2.439304 3.665142 1.097579 1.796260 0.000000 11 C 2.671802 2.699385 2.456086 2.627600 2.627739 12 H 3.005380 2.458015 3.403081 3.622940 3.623062 13 H 2.430519 3.048077 2.678240 2.978380 2.378618 14 H 3.671493 3.689383 2.678208 2.378433 2.978539 15 N 2.128770 2.124427 1.520903 2.111947 2.111952 16 H 3.695418 3.030752 2.682417 3.015440 3.678730 17 O 3.174985 3.757304 1.386690 2.086483 2.086491 18 H 3.894409 4.680155 1.948756 2.389809 2.389874 11 12 13 14 15 11 C 0.000000 12 H 1.089829 0.000000 13 H 1.090482 1.784023 0.000000 14 H 1.090484 1.784023 1.789183 0.000000 15 N 1.506221 2.121853 2.130022 2.130023 0.000000 16 H 3.406185 3.685447 4.230925 3.671146 2.125612 17 O 3.646869 4.437685 3.935886 3.935778 2.325213 18 H 4.386255 5.266459 4.559558 4.559417 3.196197 16 17 18 16 H 0.000000 17 O 2.405030 0.000000 18 H 3.251107 0.967471 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 0.414612 -0.873684 1.235585 2 1 0 0.420874 -0.230476 2.116199 3 1 0 1.320468 -1.478906 1.207670 4 6 0 0.414841 -0.874008 -1.235351 5 1 0 -0.471905 -1.503900 -1.236032 6 1 0 0.421197 -0.231031 -2.116132 7 1 0 1.320729 -1.479168 -1.207139 8 6 0 -0.879695 0.841750 -0.000220 9 1 0 -0.832526 1.471104 0.897760 10 1 0 -0.832509 1.470674 -0.898500 11 6 0 1.575085 0.921836 -0.000012 12 1 0 2.482994 0.318985 0.000182 13 1 0 1.544959 1.544550 -0.894702 14 1 0 1.544763 1.544827 0.894481 15 7 0 0.385587 -0.002174 0.000001 16 1 0 -0.472172 -1.503525 1.236295 17 8 0 -1.939070 -0.053030 -0.000007 18 1 0 -2.782478 0.420957 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733045 2.7357492 2.7258330 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0218362679 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DSYEVD-2 returned Info= 11588 IAlg= 4 N= 150 NDim= 150 NE2= 6116378 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393219048 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.89D+01 1.47D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.44D+00 1.92D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 9.01D-03 2.31D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 7.26D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.44D-08 1.83D-05. 18 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.93D-12 4.50D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 5.35D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 291 with 57 vectors. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34189 -14.64139 -10.46951 -10.41282 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17383 -0.92215 -0.91705 Alpha occ. eigenvalues -- -0.90692 -0.79692 -0.73182 -0.69966 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06434 -0.05991 Alpha virt. eigenvalues -- -0.04477 -0.02453 -0.01987 -0.01404 -0.00499 Alpha virt. eigenvalues -- -0.00468 0.00335 0.01531 0.02202 0.04010 Alpha virt. eigenvalues -- 0.05268 0.06475 0.29042 0.29934 0.30277 Alpha virt. eigenvalues -- 0.32440 0.33189 0.37565 0.42041 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52042 0.55409 0.55676 0.57982 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63979 0.67184 0.67428 Alpha virt. eigenvalues -- 0.69162 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73567 0.74558 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04522 1.13613 Alpha virt. eigenvalues -- 1.16075 1.24946 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31228 1.41966 1.44993 1.56040 1.62150 Alpha virt. eigenvalues -- 1.62393 1.63680 1.64524 1.65711 1.67053 Alpha virt. eigenvalues -- 1.68230 1.70871 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84636 1.86853 1.86989 1.88234 Alpha virt. eigenvalues -- 1.91256 1.91980 1.92635 1.92947 1.93538 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21488 Alpha virt. eigenvalues -- 2.23422 2.23954 2.35182 2.37439 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46870 2.46967 2.47492 Alpha virt. eigenvalues -- 2.49903 2.50755 2.54044 2.63359 2.67344 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71335 2.74375 2.74608 Alpha virt. eigenvalues -- 2.75405 2.83451 2.98217 3.04608 3.05589 Alpha virt. eigenvalues -- 3.07431 3.21436 3.22076 3.23064 3.24388 Alpha virt. eigenvalues -- 3.24899 3.28047 3.31197 3.32483 3.83871 Alpha virt. eigenvalues -- 4.00480 4.32684 4.33580 4.34326 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939500 0.387621 0.390353 -0.046387 -0.002388 0.003830 2 H 0.387621 0.510640 -0.024495 0.003830 0.000030 -0.000202 3 H 0.390353 -0.024495 0.505817 -0.003539 -0.000407 0.000046 4 C -0.046387 0.003830 -0.003539 4.939494 0.390757 0.387622 5 H -0.002388 0.000030 -0.000407 0.390757 0.467674 -0.021473 6 H 0.003830 -0.000202 0.000046 0.387622 -0.021473 0.510638 7 H -0.003539 0.000046 0.003268 0.390354 -0.021765 -0.024494 8 C -0.038958 -0.002213 0.003904 -0.038957 -0.005756 -0.002215 9 H -0.007940 0.004100 -0.000082 0.005102 0.000275 -0.000080 10 H 0.005102 -0.000080 -0.000135 -0.007940 -0.000193 0.004101 11 C -0.042126 -0.002980 -0.003228 -0.042126 0.003521 -0.002980 12 H -0.003015 -0.000422 0.003154 -0.003015 0.000018 -0.000422 13 H 0.004009 0.000014 0.000021 -0.003441 0.000012 0.003297 14 H -0.003441 0.003297 -0.000391 0.004009 -0.000179 0.000014 15 N 0.228402 -0.029484 -0.029384 0.228403 -0.027519 -0.029484 16 H 0.390757 -0.021472 -0.021765 -0.002388 0.002610 0.000030 17 O -0.002416 -0.000690 0.000195 -0.002413 0.010291 -0.000690 18 H 0.000177 -0.000026 0.000000 0.000177 -0.000243 -0.000026 7 8 9 10 11 12 1 C -0.003539 -0.038958 -0.007940 0.005102 -0.042126 -0.003015 2 H 0.000046 -0.002213 0.004100 -0.000080 -0.002980 -0.000422 3 H 0.003268 0.003904 -0.000082 -0.000135 -0.003228 0.003154 4 C 0.390354 -0.038957 0.005102 -0.007940 -0.042126 -0.003015 5 H -0.021765 -0.005756 0.000275 -0.000193 0.003521 0.000018 6 H -0.024494 -0.002215 -0.000080 0.004101 -0.002980 -0.000422 7 H 0.505811 0.003904 -0.000136 -0.000082 -0.003228 0.003154 8 C 0.003904 4.703091 0.385493 0.385494 -0.041646 0.003578 9 H -0.000136 0.385493 0.577871 -0.046735 -0.001167 -0.000104 10 H -0.000082 0.385494 -0.046735 0.577866 -0.001168 -0.000104 11 C -0.003228 -0.041646 -0.001167 -0.001168 4.919861 0.392236 12 H 0.003154 0.003578 -0.000104 -0.000104 0.392236 0.493767 13 H -0.000391 -0.003425 -0.000774 0.004544 0.388998 -0.022780 14 H 0.000021 -0.003426 0.004545 -0.000773 0.388998 -0.022780 15 N -0.029384 0.221569 -0.036486 -0.036487 0.240337 -0.028207 16 H -0.000407 -0.005759 -0.000192 0.000275 0.003521 0.000018 17 O 0.000195 0.251835 -0.035977 -0.035976 0.002133 -0.000078 18 H 0.000000 -0.019185 -0.002099 -0.002097 -0.000130 0.000004 13 14 15 16 17 18 1 C 0.004009 -0.003441 0.228402 0.390757 -0.002416 0.000177 2 H 0.000014 0.003297 -0.029484 -0.021472 -0.000690 -0.000026 3 H 0.000021 -0.000391 -0.029384 -0.021765 0.000195 0.000000 4 C -0.003441 0.004009 0.228403 -0.002388 -0.002413 0.000177 5 H 0.000012 -0.000179 -0.027519 0.002610 0.010291 -0.000243 6 H 0.003297 0.000014 -0.029484 0.000030 -0.000690 -0.000026 7 H -0.000391 0.000021 -0.029384 -0.000407 0.000195 0.000000 8 C -0.003425 -0.003426 0.221569 -0.005759 0.251835 -0.019185 9 H -0.000774 0.004545 -0.036486 -0.000192 -0.035977 -0.002099 10 H 0.004544 -0.000773 -0.036487 0.000275 -0.035976 -0.002097 11 C 0.388998 0.388998 0.240337 0.003521 0.002133 -0.000130 12 H -0.022780 -0.022780 -0.028207 0.000018 -0.000078 0.000004 13 H 0.502750 -0.023731 -0.028892 -0.000179 0.000007 -0.000003 14 H -0.023731 0.502749 -0.028891 0.000012 0.000007 -0.000003 15 N -0.028892 -0.028891 6.878212 -0.027518 -0.060054 0.004694 16 H -0.000179 0.000012 -0.027518 0.467664 0.010295 -0.000243 17 O 0.000007 0.000007 -0.060054 0.010295 8.082745 0.299670 18 H -0.000003 -0.000003 0.004694 -0.000243 0.299670 0.356676 Mulliken charges: 1 1 C -0.199542 2 H 0.172486 3 H 0.176669 4 C -0.199542 5 H 0.204734 6 H 0.172488 7 H 0.176672 8 C 0.202672 9 H 0.154385 10 H 0.154389 11 C -0.198827 12 H 0.184996 13 H 0.179963 14 H 0.179963 15 N -0.409828 16 H 0.204741 17 O -0.519078 18 H 0.362659 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354353 4 C 0.354352 8 C 0.511446 11 C 0.346095 15 N -0.409828 17 O -0.156419 APT charges: 1 1 C 0.175541 2 H 0.044561 3 H 0.049482 4 C 0.175548 5 H 0.080036 6 H 0.044563 7 H 0.049483 8 C 0.662372 9 H -0.023549 10 H -0.023546 11 C 0.185960 12 H 0.057589 13 H 0.049408 14 H 0.049407 15 N -0.390700 16 H 0.080046 17 O -0.608560 18 H 0.342360 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.349631 4 C 0.349630 8 C 0.615276 11 C 0.342363 15 N -0.390700 17 O -0.266200 Electronic spatial extent (au): = 601.2264 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8163 Y= 1.3515 Z= -0.0002 Tot= 1.5789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3903 YY= -30.3510 ZZ= -31.3129 XY= -3.2063 XZ= 0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2945 YY= -1.6663 ZZ= -2.6282 XY= -3.2063 XZ= 0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7937 YYY= 0.1128 ZZZ= 0.0000 XYY= -0.8880 XXY= 9.3887 XXZ= -0.0009 XZZ= 0.5614 YZZ= -1.1624 YYZ= -0.0002 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4865 YYYY= -186.6376 ZZZZ= -177.3333 XXXY= -21.9682 XXXZ= 0.0034 YYYX= -0.4782 YYYZ= 0.0031 ZZZX= -0.0009 ZZZY= -0.0015 XXYY= -77.1485 XXZZ= -90.6049 YYZZ= -56.1548 XXYZ= -0.0021 YYXZ= 0.0000 ZZXY= -0.5364 N-N= 2.860218362679D+02 E-N=-1.234256366139D+03 KE= 2.866390239332D+02 Exact polarizability: 54.373 -0.344 50.343 0.000 0.000 49.266 Approx polarizability: 71.432 0.230 69.234 0.000 -0.001 66.418 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 --- -121.6758 -2.1038 -0.0005 0.0005 0.0005 4.7587 Low frequencies --- 5.7932 129.7443 217.5849 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5500454 3.0463431 273.5564904 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 -- -121.6749 129.7440 217.5845 Red. masses -- 1.1409 1.7769 1.2485 Frc consts -- 0.0100 0.0176 0.0348 IR Inten -- 149.3922 0.1690 0.3132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.08 0.00 0.04 -0.05 -0.01 -0.03 2 1 -0.03 0.00 -0.01 0.36 0.01 0.03 0.21 -0.02 -0.03 3 1 0.00 0.01 0.00 -0.04 -0.17 -0.12 -0.20 -0.23 -0.15 4 6 0.01 0.00 -0.01 -0.08 0.00 0.04 0.05 0.01 -0.03 5 1 0.00 0.02 -0.02 0.04 -0.16 0.20 0.20 -0.20 0.07 6 1 0.03 0.00 -0.01 -0.36 -0.01 0.03 -0.21 0.02 -0.03 7 1 0.00 -0.01 0.00 0.04 0.17 -0.12 0.20 0.23 -0.15 8 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.05 9 1 0.04 0.01 0.00 -0.07 -0.20 0.26 0.03 0.08 -0.11 10 1 -0.04 -0.01 0.00 0.07 0.20 0.26 -0.03 -0.08 -0.11 11 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 12 1 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.42 13 1 0.01 0.00 0.00 0.06 -0.16 -0.16 0.22 -0.23 -0.14 14 1 -0.01 0.00 0.00 -0.06 0.16 -0.16 -0.22 0.23 -0.14 15 7 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.02 16 1 0.00 -0.02 -0.02 -0.04 0.16 0.20 -0.20 0.20 0.07 17 8 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.09 18 1 0.00 0.00 -0.99 0.00 0.00 -0.31 0.00 0.00 0.14 4 5 6 A A A Frequencies -- 271.8045 272.9848 290.9287 Red. masses -- 1.1593 1.0358 2.3651 Frc consts -- 0.0505 0.0455 0.1179 IR Inten -- 1.5754 0.5608 2.7075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.02 0.02 -0.01 -0.01 0.11 -0.10 -0.03 2 1 0.37 0.07 -0.01 -0.23 -0.02 0.00 0.39 -0.15 0.00 3 1 -0.22 -0.25 -0.15 0.15 0.19 0.10 0.01 -0.25 -0.24 4 6 -0.02 0.04 -0.02 -0.02 0.01 -0.01 0.11 -0.10 0.03 5 1 -0.23 0.33 -0.21 -0.15 0.19 -0.12 0.01 0.03 -0.10 6 1 0.37 0.07 0.01 0.23 0.02 0.00 0.39 -0.15 0.00 7 1 -0.22 -0.26 0.15 -0.15 -0.18 0.10 0.01 -0.25 0.24 8 6 -0.02 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 0.00 9 1 -0.05 -0.01 0.00 0.00 -0.05 0.07 0.08 -0.02 0.00 10 1 -0.05 -0.01 0.00 0.00 0.05 0.07 0.08 -0.02 0.00 11 6 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.12 0.11 0.00 12 1 0.01 -0.05 0.00 0.00 0.00 0.43 -0.02 0.26 0.00 13 1 0.06 -0.02 0.00 0.23 -0.31 -0.23 -0.22 0.10 0.00 14 1 0.05 -0.01 0.00 -0.23 0.31 -0.23 -0.22 0.10 0.00 15 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 16 1 -0.22 0.33 0.21 0.15 -0.20 -0.13 0.01 0.03 0.10 17 8 0.02 -0.07 0.00 0.00 0.00 0.00 -0.11 0.14 0.00 18 1 0.00 -0.11 0.00 0.00 0.00 0.04 -0.03 0.28 0.00 7 8 9 A A A Frequencies -- 361.5656 388.8503 440.5464 Red. masses -- 2.2442 2.8999 2.5026 Frc consts -- 0.1729 0.2583 0.2862 IR Inten -- 0.0958 4.3681 0.5842 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.13 0.10 0.09 -0.04 0.04 0.16 2 1 0.25 -0.01 0.01 0.15 0.24 -0.01 -0.08 0.25 0.01 3 1 0.22 0.07 -0.13 0.19 0.19 0.11 -0.05 0.02 0.35 4 6 -0.17 0.00 0.00 0.13 0.10 -0.09 -0.04 0.04 -0.16 5 1 -0.23 0.09 0.13 0.19 0.00 -0.28 -0.07 0.08 -0.26 6 1 -0.25 0.01 0.01 0.15 0.24 0.01 -0.08 0.25 -0.01 7 1 -0.22 -0.08 -0.13 0.19 0.19 -0.11 -0.05 0.01 -0.35 8 6 0.00 0.00 -0.16 -0.10 -0.05 0.00 0.14 -0.08 0.00 9 1 -0.05 0.20 -0.30 -0.07 -0.05 0.00 0.18 -0.07 -0.01 10 1 0.05 -0.20 -0.29 -0.07 -0.05 0.00 0.18 -0.07 0.01 11 6 0.00 0.00 0.17 0.06 -0.17 0.00 -0.14 0.03 0.00 12 1 0.00 0.00 0.27 -0.04 -0.32 0.00 0.00 0.24 0.00 13 1 0.13 0.06 0.20 0.17 -0.16 0.00 -0.28 0.04 0.01 14 1 -0.13 -0.06 0.20 0.17 -0.16 0.00 -0.28 0.04 -0.01 15 7 0.00 0.00 0.01 -0.04 -0.04 0.00 0.03 -0.14 0.00 16 1 0.23 -0.09 0.13 0.19 0.00 0.28 -0.07 0.08 0.26 17 8 0.00 0.00 -0.02 -0.20 0.04 0.00 0.07 0.03 0.00 18 1 0.00 0.00 -0.07 -0.13 0.15 0.00 0.12 0.11 0.00 10 11 12 A A A Frequencies -- 448.6571 552.3378 738.1600 Red. masses -- 2.2789 3.4424 3.6955 Frc consts -- 0.2703 0.6188 1.1864 IR Inten -- 0.0053 14.5125 11.5980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.08 -0.06 -0.01 0.01 -0.01 0.15 -0.22 2 1 -0.01 -0.28 0.18 -0.21 0.00 0.01 -0.02 0.14 -0.22 3 1 0.00 -0.15 -0.02 -0.14 -0.14 0.24 -0.03 0.13 -0.17 4 6 0.00 0.15 0.08 -0.06 -0.01 -0.01 -0.01 0.15 0.22 5 1 0.00 0.16 -0.03 -0.16 0.13 0.19 -0.01 0.16 0.20 6 1 0.01 0.28 0.18 -0.21 0.00 -0.01 -0.02 0.14 0.22 7 1 0.00 0.15 -0.02 -0.14 -0.14 -0.24 -0.03 0.13 0.17 8 6 0.00 0.00 -0.10 0.00 -0.17 0.00 0.17 -0.22 0.00 9 1 -0.10 0.24 -0.26 0.00 -0.18 0.00 0.20 -0.20 -0.01 10 1 0.10 -0.24 -0.26 0.00 -0.18 0.00 0.20 -0.20 0.01 11 6 0.00 0.00 -0.13 0.23 0.17 0.00 -0.12 -0.10 0.00 12 1 0.00 0.00 -0.21 0.26 0.23 0.00 -0.15 -0.14 0.00 13 1 -0.17 -0.18 -0.25 0.15 0.16 -0.01 -0.10 -0.11 0.00 14 1 0.17 0.18 -0.25 0.15 0.16 0.01 -0.10 -0.11 0.00 15 7 0.00 0.00 0.15 0.19 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 -0.16 -0.03 -0.16 0.12 -0.19 -0.01 0.16 -0.20 17 8 0.00 0.00 -0.02 -0.21 -0.01 0.00 -0.03 -0.01 0.00 18 1 0.00 0.00 -0.07 -0.05 0.28 0.00 0.17 0.34 0.00 13 14 15 A A A Frequencies -- 885.4518 925.3256 974.7636 Red. masses -- 2.5970 2.8128 2.4572 Frc consts -- 1.1996 1.4190 1.3756 IR Inten -- 66.4861 19.0281 6.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.08 0.00 -0.14 0.15 -0.05 0.01 -0.10 2 1 -0.10 0.13 -0.15 0.01 0.10 -0.04 0.11 0.24 -0.27 3 1 -0.06 -0.14 0.26 0.04 -0.09 0.21 0.06 0.18 -0.08 4 6 0.04 0.03 0.08 0.00 0.14 0.15 -0.05 0.01 0.10 5 1 -0.07 0.19 0.17 0.02 0.11 0.24 0.07 -0.16 -0.35 6 1 -0.10 0.13 0.15 -0.01 -0.10 -0.04 0.11 0.24 0.27 7 1 -0.06 -0.14 -0.26 -0.04 0.09 0.21 0.06 0.18 0.08 8 6 -0.16 0.14 0.00 0.00 0.00 -0.08 -0.04 0.02 0.00 9 1 -0.09 0.09 0.03 0.23 -0.30 0.11 0.05 0.00 0.01 10 1 -0.09 0.09 -0.03 -0.23 0.30 0.11 0.05 0.00 -0.01 11 6 -0.06 -0.11 0.00 0.00 0.00 -0.06 0.18 0.09 0.00 12 1 0.18 0.25 0.00 0.00 0.00 0.11 0.29 0.26 0.00 13 1 -0.28 -0.09 0.03 0.26 0.23 0.09 -0.05 0.08 0.00 14 1 -0.28 -0.09 -0.03 -0.26 -0.23 0.09 -0.05 0.08 0.00 15 7 0.20 -0.12 0.00 0.00 0.00 -0.24 -0.13 -0.19 0.00 16 1 -0.07 0.19 -0.17 -0.02 -0.11 0.24 0.07 -0.16 0.35 17 8 0.00 0.02 0.00 0.00 0.00 0.01 0.03 0.02 0.00 18 1 -0.20 -0.33 0.00 0.00 0.00 0.04 -0.07 -0.18 0.00 16 17 18 A A A Frequencies -- 1068.2344 1078.9448 1117.3075 Red. masses -- 1.2518 1.1960 1.5308 Frc consts -- 0.8416 0.8203 1.1260 IR Inten -- 1.6266 0.3266 40.3585 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.01 -0.02 -0.06 -0.04 0.04 -0.02 -0.03 2 1 -0.15 0.11 -0.11 0.05 0.30 -0.31 -0.10 0.11 -0.12 3 1 -0.05 -0.20 0.32 0.07 0.07 0.17 -0.03 -0.14 0.23 4 6 -0.06 0.03 -0.01 0.02 0.06 -0.04 0.04 -0.02 0.03 5 1 0.10 -0.19 -0.12 0.01 0.08 0.34 -0.06 0.11 0.03 6 1 0.15 -0.11 -0.11 -0.05 -0.30 -0.31 -0.10 0.11 0.12 7 1 0.05 0.20 0.32 -0.07 -0.07 0.17 -0.03 -0.14 -0.23 8 6 0.00 0.00 0.10 0.00 0.00 0.03 -0.08 -0.07 0.00 9 1 -0.15 0.36 -0.14 -0.04 0.09 -0.04 0.04 -0.08 0.00 10 1 0.15 -0.36 -0.14 0.04 -0.09 -0.04 0.04 -0.08 0.00 11 6 0.00 0.00 -0.05 0.00 0.00 0.07 -0.05 0.10 0.00 12 1 0.00 0.00 0.12 0.00 0.00 -0.15 -0.40 -0.43 0.00 13 1 0.17 0.17 0.06 -0.23 -0.23 -0.09 0.37 0.02 -0.07 14 1 -0.17 -0.17 0.06 0.23 0.23 -0.09 0.37 0.02 0.07 15 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 16 1 -0.10 0.19 -0.12 -0.01 -0.08 0.34 -0.06 0.11 -0.03 17 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.07 0.08 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.24 0.00 19 20 21 A A A Frequencies -- 1170.2823 1173.9007 1213.6344 Red. masses -- 1.3813 3.0929 1.1856 Frc consts -- 1.1146 2.5112 1.0289 IR Inten -- 2.4716 39.5822 52.7091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.02 -0.04 -0.03 0.00 -0.06 -0.03 2 1 0.17 -0.03 0.03 -0.04 0.16 -0.18 0.00 0.19 -0.21 3 1 0.06 0.23 -0.27 0.03 -0.03 0.17 0.04 -0.01 0.18 4 6 0.08 0.00 0.01 0.02 -0.04 0.03 0.00 -0.06 0.03 5 1 -0.09 0.24 0.22 -0.06 0.07 -0.07 -0.04 0.01 -0.16 6 1 -0.17 0.03 0.03 -0.04 0.16 0.18 0.00 0.19 0.21 7 1 -0.06 -0.23 -0.27 0.03 -0.03 -0.17 0.04 -0.01 -0.18 8 6 0.00 0.00 0.11 0.22 0.22 0.00 -0.03 0.04 0.00 9 1 0.02 0.34 -0.12 0.34 0.22 -0.01 -0.26 0.06 0.00 10 1 -0.02 -0.34 -0.12 0.34 0.22 0.01 -0.26 0.06 0.00 11 6 0.00 0.00 -0.07 -0.05 0.06 0.00 -0.02 0.00 0.00 12 1 0.00 0.00 0.13 -0.24 -0.21 0.00 -0.04 -0.03 0.00 13 1 0.19 0.20 0.06 0.20 0.01 -0.05 0.03 0.00 0.00 14 1 -0.19 -0.20 0.06 0.20 0.01 0.05 0.03 0.00 0.00 15 7 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.02 0.04 0.00 16 1 0.09 -0.24 0.22 -0.06 0.07 0.07 -0.04 0.01 0.16 17 8 0.00 0.00 -0.03 -0.18 -0.16 0.00 0.02 -0.05 0.00 18 1 0.00 0.00 -0.01 -0.24 -0.25 0.00 0.39 0.64 0.00 22 23 24 A A A Frequencies -- 1242.9129 1289.9582 1310.2259 Red. masses -- 1.3326 1.9585 2.0081 Frc consts -- 1.2130 1.9201 2.0311 IR Inten -- 1.3392 27.9140 14.3988 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 -0.09 -0.06 -0.01 -0.06 0.07 0.01 2 1 -0.04 -0.08 0.11 0.24 0.16 -0.17 0.16 -0.18 0.19 3 1 -0.03 -0.06 -0.05 0.14 0.29 -0.06 -0.04 0.10 -0.25 4 6 -0.02 -0.01 0.04 -0.09 -0.06 0.01 -0.06 0.07 -0.01 5 1 0.00 -0.05 -0.15 0.01 -0.20 -0.30 0.14 -0.21 0.04 6 1 0.04 0.08 0.11 0.24 0.16 0.17 0.16 -0.18 -0.19 7 1 0.03 0.06 -0.05 0.14 0.29 0.06 -0.04 0.10 0.25 8 6 0.00 0.00 0.08 0.00 -0.06 0.00 -0.04 0.08 0.00 9 1 0.52 0.24 -0.11 0.03 -0.07 0.00 -0.05 0.02 0.04 10 1 -0.52 -0.24 -0.11 0.03 -0.07 0.00 -0.05 0.02 -0.04 11 6 0.00 0.00 0.08 -0.07 -0.02 0.00 -0.06 0.08 0.00 12 1 0.00 0.00 -0.15 -0.08 -0.04 0.00 -0.26 -0.22 0.00 13 1 -0.18 -0.21 -0.07 0.08 0.00 0.00 0.27 -0.07 -0.11 14 1 0.18 0.21 -0.07 0.08 0.00 0.00 0.27 -0.07 0.11 15 7 0.00 0.00 -0.10 0.17 0.12 0.00 0.13 -0.17 0.00 16 1 0.00 0.05 -0.15 0.01 -0.20 0.30 0.14 -0.21 -0.04 17 8 0.00 0.00 -0.05 -0.01 0.05 0.00 0.00 -0.04 0.00 18 1 0.00 0.00 0.00 -0.23 -0.36 0.00 0.19 0.32 0.00 25 26 27 A A A Frequencies -- 1335.0773 1446.1519 1451.7917 Red. masses -- 1.4922 1.1391 1.1527 Frc consts -- 1.5670 1.4036 1.4315 IR Inten -- 3.9418 6.5079 5.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.05 -0.05 0.00 -0.02 0.03 2 1 0.00 0.04 -0.09 -0.02 -0.30 0.21 -0.01 0.12 -0.08 3 1 0.03 0.02 0.16 -0.17 -0.23 0.30 0.05 0.06 -0.14 4 6 0.00 0.01 -0.06 0.00 -0.05 -0.05 0.00 -0.02 -0.03 5 1 0.03 -0.04 0.14 -0.18 0.21 0.33 -0.06 0.08 0.16 6 1 0.00 -0.04 -0.09 0.02 0.30 0.21 -0.01 0.12 0.08 7 1 -0.03 -0.02 0.16 0.17 0.23 0.30 0.05 0.06 0.14 8 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 0.01 0.00 9 1 0.59 -0.08 0.00 -0.03 0.01 0.00 0.18 -0.04 0.02 10 1 -0.59 0.08 0.00 0.03 -0.01 0.00 0.18 -0.04 -0.02 11 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.07 -0.06 0.00 12 1 0.00 0.00 0.23 0.00 0.00 -0.01 0.27 0.43 0.00 13 1 0.08 0.18 0.06 -0.01 -0.02 -0.01 0.42 0.20 0.15 14 1 -0.08 -0.18 0.06 0.01 0.02 -0.01 0.42 0.20 -0.15 15 7 0.00 0.00 0.16 0.00 0.00 -0.04 -0.02 -0.02 0.00 16 1 -0.03 0.04 0.14 0.18 -0.21 0.33 -0.06 0.08 -0.16 17 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.09 0.00 28 29 30 A A A Frequencies -- 1455.3712 1483.1585 1497.1833 Red. masses -- 1.2142 1.0454 1.0449 Frc consts -- 1.5153 1.3549 1.3799 IR Inten -- 3.0567 0.0023 3.8977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.02 0.02 0.02 0.02 -0.01 -0.01 2 1 0.03 -0.19 0.12 -0.30 0.19 -0.12 -0.21 -0.09 0.06 3 1 -0.08 -0.11 0.26 -0.18 -0.27 -0.30 0.03 0.04 -0.08 4 6 -0.01 0.02 0.04 -0.02 -0.02 0.02 0.02 -0.01 0.01 5 1 0.10 -0.13 -0.24 -0.13 0.16 0.08 -0.07 0.12 -0.21 6 1 0.03 -0.19 -0.12 0.30 -0.19 -0.12 -0.21 -0.09 -0.06 7 1 -0.08 -0.11 -0.26 0.18 0.27 -0.30 0.03 0.04 0.08 8 6 -0.10 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 9 1 0.49 -0.11 0.06 0.00 0.00 0.00 0.02 0.04 -0.04 10 1 0.49 -0.11 -0.06 0.00 0.00 0.00 0.02 0.04 0.04 11 6 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 12 1 0.03 0.03 0.00 0.00 0.00 0.35 0.18 0.32 0.00 13 1 -0.02 0.04 0.04 -0.22 0.06 0.03 0.15 -0.43 -0.32 14 1 -0.02 0.04 -0.04 0.22 -0.06 0.03 0.15 -0.43 0.32 15 7 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.02 0.00 16 1 0.10 -0.13 0.24 0.13 -0.15 0.08 -0.07 0.12 0.21 17 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.15 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1501.9100 1508.1508 1513.5745 Red. masses -- 1.0394 1.1073 1.1615 Frc consts -- 1.3814 1.4839 1.5677 IR Inten -- 0.4108 17.7841 21.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.05 2 1 -0.40 -0.13 0.08 -0.20 0.04 -0.03 -0.15 0.30 -0.19 3 1 0.08 0.10 -0.21 -0.24 -0.34 -0.07 -0.08 -0.13 -0.33 4 6 -0.03 0.01 -0.01 0.01 0.03 0.01 0.01 -0.01 -0.05 5 1 0.16 -0.24 0.35 0.22 -0.27 -0.21 0.06 -0.09 0.11 6 1 0.40 0.13 0.08 -0.20 0.04 0.03 -0.15 0.30 0.19 7 1 -0.08 -0.10 -0.21 -0.24 -0.34 0.07 -0.08 -0.13 0.33 8 6 0.00 0.00 0.00 0.05 -0.02 0.00 -0.07 -0.01 0.00 9 1 -0.01 0.01 0.00 -0.20 0.11 -0.08 0.30 0.11 -0.09 10 1 0.01 -0.01 0.00 -0.20 0.11 0.08 0.30 0.11 0.09 11 6 0.00 0.00 0.01 -0.03 -0.03 0.00 0.03 0.03 0.00 12 1 0.00 0.00 -0.22 0.07 0.13 0.00 -0.10 -0.17 0.00 13 1 0.15 -0.03 -0.02 0.15 0.11 0.09 -0.18 -0.11 -0.08 14 1 -0.15 0.03 -0.02 0.15 0.11 -0.09 -0.18 -0.11 0.08 15 7 0.00 0.00 0.00 0.01 0.02 0.00 0.03 0.03 0.00 16 1 -0.16 0.24 0.35 0.22 -0.27 0.21 0.06 -0.09 -0.11 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 18 1 0.00 0.00 0.00 -0.07 -0.10 0.00 0.06 0.10 0.00 34 35 36 A A A Frequencies -- 1518.5569 1536.9620 1552.3434 Red. masses -- 1.0540 1.0578 1.0927 Frc consts -- 1.4320 1.4723 1.5514 IR Inten -- 35.7559 51.4679 14.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 2 1 0.02 -0.17 0.12 0.36 0.09 -0.06 0.00 -0.12 0.08 3 1 0.14 0.19 0.08 -0.07 -0.10 0.25 0.07 0.11 0.04 4 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 5 1 0.14 -0.18 0.06 0.13 -0.19 0.30 -0.07 0.10 -0.07 6 1 -0.02 0.17 0.12 0.36 0.09 0.06 0.00 -0.12 -0.08 7 1 -0.14 -0.19 0.08 -0.07 -0.10 -0.25 0.07 0.11 -0.04 8 6 0.00 0.00 0.01 0.01 -0.03 0.00 -0.03 -0.07 0.00 9 1 -0.07 0.01 0.00 -0.01 0.14 -0.11 0.08 0.51 -0.39 10 1 0.07 -0.01 0.00 -0.01 0.14 0.11 0.08 0.51 0.39 11 6 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.56 0.12 0.19 0.00 -0.03 -0.05 0.00 13 1 -0.41 0.07 0.04 0.07 -0.22 -0.16 0.01 0.12 0.09 14 1 0.41 -0.06 0.04 0.07 -0.22 0.16 0.01 0.12 -0.09 15 7 0.00 0.00 -0.05 -0.04 0.02 0.00 0.01 -0.02 0.00 16 1 -0.14 0.18 0.06 0.13 -0.19 -0.30 -0.07 0.10 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 37 38 39 A A A Frequencies -- 3030.3480 3086.2013 3088.0539 Red. masses -- 1.0542 1.1120 1.0310 Frc consts -- 5.7039 6.2405 5.7927 IR Inten -- 19.7153 12.0878 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 1 0.00 -0.01 -0.01 0.00 -0.05 -0.07 0.00 0.08 0.11 3 1 -0.01 0.01 0.00 -0.05 0.03 0.00 0.10 -0.07 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.01 0.01 0.00 -0.05 -0.03 0.00 -0.07 -0.05 0.00 6 1 0.00 -0.01 0.01 0.00 0.05 -0.07 0.00 0.08 -0.11 7 1 -0.01 0.01 0.00 0.05 -0.03 0.00 0.10 -0.07 0.01 8 6 0.00 -0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 9 1 0.03 0.39 0.59 0.02 0.39 0.57 0.00 -0.01 -0.02 10 1 0.03 0.39 -0.59 -0.02 -0.39 0.57 0.00 -0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 12 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.43 0.30 0.00 13 1 0.00 -0.02 0.03 0.00 0.01 -0.02 0.02 -0.32 0.47 14 1 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.02 -0.32 -0.47 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 0.00 0.05 0.03 0.00 -0.07 -0.05 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3093.7950 3098.5980 3186.0345 Red. masses -- 1.0329 1.0327 1.1090 Frc consts -- 5.8248 5.8419 6.6323 IR Inten -- 3.7106 1.7128 0.0517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.02 -0.03 -0.02 2 1 0.00 0.27 0.36 0.00 -0.27 -0.36 0.01 0.16 0.21 3 1 0.35 -0.23 -0.02 -0.33 0.22 0.02 -0.23 0.15 0.01 4 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.02 0.03 -0.02 5 1 0.27 0.19 0.00 0.26 0.18 0.00 -0.03 -0.02 0.00 6 1 0.00 -0.27 0.36 0.00 -0.27 0.36 -0.01 -0.16 0.21 7 1 -0.35 0.23 -0.02 -0.33 0.22 -0.02 0.23 -0.15 0.01 8 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.06 0.09 0.00 -0.02 -0.03 0.00 -0.01 -0.01 10 1 0.00 -0.06 0.09 0.00 -0.02 0.03 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.08 12 1 0.00 0.00 0.00 -0.12 0.08 0.00 0.00 0.00 0.01 13 1 0.00 0.01 -0.01 0.01 -0.10 0.14 -0.03 0.34 -0.48 14 1 0.00 -0.01 -0.01 0.01 -0.10 -0.14 0.03 -0.34 -0.48 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.19 0.00 0.26 0.18 0.00 0.03 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3189.1098 3189.2802 3193.5421 Red. masses -- 1.1091 1.1087 1.1081 Frc consts -- 6.6461 6.6441 6.6585 IR Inten -- 0.2528 1.3408 0.8359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.02 0.04 0.03 -0.02 0.04 0.02 2 1 0.00 0.21 0.28 -0.01 -0.26 -0.34 -0.01 -0.21 -0.28 3 1 -0.29 0.19 0.01 0.34 -0.22 -0.01 0.29 -0.19 -0.01 4 6 0.02 -0.04 0.02 0.02 -0.04 0.03 -0.02 0.04 -0.02 5 1 0.05 0.02 0.00 0.04 0.02 0.00 -0.06 -0.03 0.00 6 1 0.00 0.22 -0.29 0.01 0.25 -0.34 -0.01 -0.21 0.28 7 1 -0.30 0.19 -0.01 -0.34 0.22 -0.01 0.29 -0.19 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 11 6 -0.04 0.05 0.00 0.00 0.00 0.05 -0.04 0.05 0.00 12 1 0.49 -0.33 0.00 0.00 0.00 0.01 0.49 -0.33 0.00 13 1 0.01 -0.14 0.22 -0.02 0.22 -0.31 0.01 -0.15 0.23 14 1 0.01 -0.14 -0.22 0.02 -0.22 -0.31 0.01 -0.15 -0.23 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.02 0.00 -0.04 -0.02 0.00 -0.06 -0.03 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3213.9225 3217.3992 3826.0048 Red. masses -- 1.1083 1.1078 1.0672 Frc consts -- 6.7452 6.7567 9.2042 IR Inten -- 0.0014 1.2562 140.8972 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 2 1 0.01 -0.12 -0.15 -0.01 0.11 0.14 0.00 0.00 0.00 3 1 -0.22 0.16 0.01 0.23 -0.16 -0.01 0.00 0.00 0.00 4 6 -0.06 -0.03 0.01 -0.06 -0.03 0.01 0.00 0.00 0.00 5 1 0.51 0.36 -0.01 0.51 0.36 0.00 0.00 0.00 0.00 6 1 -0.01 0.11 -0.15 -0.01 0.11 -0.14 0.00 0.00 0.00 7 1 0.22 -0.15 0.01 0.23 -0.16 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.51 -0.36 -0.01 0.50 0.36 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 0.47 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 394.62520 659.68809 662.08796 X 0.99995 -0.00966 0.00000 Y 0.00966 0.99995 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21948 0.13130 0.13082 Rotational constants (GHZ): 4.57330 2.73575 2.72583 1 imaginary frequencies ignored. Zero-point vibrational energy 441282.2 (Joules/Mol) 105.46898 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.67 313.06 391.07 392.76 418.58 (Kelvin) 520.21 559.47 633.85 645.52 794.69 1062.05 1273.97 1331.34 1402.47 1536.95 1552.36 1607.55 1683.77 1688.98 1746.15 1788.27 1855.96 1885.12 1920.88 2080.69 2088.80 2093.95 2133.93 2154.11 2160.91 2169.89 2177.69 2184.86 2211.34 2233.47 4359.99 4440.35 4443.02 4451.28 4458.19 4583.99 4588.41 4588.66 4594.79 4624.11 4629.11 5504.76 Zero-point correction= 0.168076 (Hartree/Particle) Thermal correction to Energy= 0.175337 Thermal correction to Enthalpy= 0.176281 Thermal correction to Gibbs Free Energy= 0.137742 Sum of electronic and zero-point Energies= -289.225144 Sum of electronic and thermal Energies= -289.217882 Sum of electronic and thermal Enthalpies= -289.216938 Sum of electronic and thermal Free Energies= -289.255478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.026 26.876 81.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.647 Vibrational 108.248 20.915 15.059 Vibration 1 0.612 1.924 2.950 Vibration 2 0.646 1.814 1.979 Vibration 3 0.675 1.725 1.585 Vibration 4 0.676 1.723 1.577 Vibration 5 0.687 1.691 1.469 Vibration 6 0.736 1.551 1.115 Vibration 7 0.757 1.494 1.005 Vibration 8 0.800 1.382 0.825 Vibration 9 0.808 1.364 0.800 Vibration 10 0.908 1.135 0.539 Q Log10(Q) Ln(Q) Total Bot 0.439978D-63 -63.356569 -145.883890 Total V=0 0.896685D+14 13.952640 32.127140 Vib (Bot) 0.880809D-76 -76.055118 -175.123382 Vib (Bot) 1 0.157139D+01 0.196284 0.451961 Vib (Bot) 2 0.910006D+00 -0.040956 -0.094305 Vib (Bot) 3 0.710376D+00 -0.148512 -0.341961 Vib (Bot) 4 0.706875D+00 -0.150657 -0.346901 Vib (Bot) 5 0.656987D+00 -0.182443 -0.420091 Vib (Bot) 6 0.506407D+00 -0.295500 -0.680415 Vib (Bot) 7 0.462077D+00 -0.335286 -0.772024 Vib (Bot) 8 0.392231D+00 -0.406458 -0.935904 Vib (Bot) 9 0.382640D+00 -0.417210 -0.960661 Vib (Bot) 10 0.283486D+00 -0.547468 -1.260592 Vib (V=0) 0.179511D+02 1.254090 2.887649 Vib (V=0) 1 0.214902D+01 0.332240 0.765012 Vib (V=0) 2 0.153832D+01 0.187047 0.430691 Vib (V=0) 3 0.136870D+01 0.136307 0.313859 Vib (V=0) 4 0.136584D+01 0.135399 0.311767 Vib (V=0) 5 0.132561D+01 0.122416 0.281873 Vib (V=0) 6 0.121165D+01 0.083378 0.191984 Vib (V=0) 7 0.118082D+01 0.072183 0.166209 Vib (V=0) 8 0.113549D+01 0.055183 0.127063 Vib (V=0) 9 0.112961D+01 0.052930 0.121876 Vib (V=0) 10 0.107477D+01 0.031317 0.072110 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148616D+06 5.172066 11.909122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005405 0.000004595 -0.000007698 2 1 -0.000000452 -0.000004735 0.000000017 3 1 -0.000003911 0.000002697 0.000004862 4 6 0.000005530 0.000006608 0.000009758 5 1 0.000001084 0.000003491 0.000003263 6 1 0.000000257 -0.000004492 -0.000000357 7 1 -0.000004693 0.000001479 -0.000005614 8 6 -0.000013035 -0.000005008 0.000002825 9 1 0.000003447 -0.000002023 -0.000000800 10 1 0.000004041 -0.000002112 0.000000646 11 6 -0.000004497 -0.000006527 0.000000692 12 1 -0.000000741 0.000002386 -0.000000427 13 1 -0.000001540 -0.000002911 0.000001890 14 1 -0.000001217 -0.000004131 -0.000003079 15 7 -0.000005926 0.000002453 -0.000000309 16 1 0.000003406 0.000004434 -0.000002187 17 8 0.000017566 0.000004737 -0.000003149 18 1 -0.000004725 -0.000000939 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017566 RMS 0.000004797 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 --- -0.00084 0.00105 0.00295 0.00305 0.00393 Eigenvalues --- 0.00923 0.01116 0.01580 0.01701 0.01703 Eigenvalues --- 0.04155 0.05345 0.06265 0.06376 0.06640 Eigenvalues --- 0.06764 0.06789 0.07169 0.07794 0.07893 Eigenvalues --- 0.10788 0.10986 0.11094 0.11528 0.12003 Eigenvalues --- 0.12373 0.13718 0.13965 0.19497 0.19744 Eigenvalues --- 0.22167 0.28334 0.40839 0.42380 0.43512 Eigenvalues --- 0.57678 0.62487 0.65732 0.67287 0.77687 Eigenvalues --- 0.80862 0.81673 0.87864 0.90992 0.91087 Eigenvalues --- 0.93317 0.94327 1.11794 Eigenvalue 1 is -8.41D-04 should be greater than 0.000000 Eigenvector: Z18 Z17 X10 X9 Z8 1 0.93154 -0.27719 0.10814 -0.10812 -0.07321 Y9 Y10 X5 X16 X3 1 -0.04994 0.04992 0.04918 -0.04917 -0.04871 Angle between quadratic step and forces= 74.99 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000006 -0.000030 -0.000001 -0.000012 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.78350 0.00001 0.00000 0.00003 0.00001 0.78351 Y1 -1.65102 0.00000 0.00000 0.00006 0.00006 -1.65096 Z1 2.33492 -0.00001 0.00000 0.00001 -0.00001 2.33491 X2 0.79534 0.00000 0.00000 -0.00019 -0.00023 0.79511 Y2 -0.43554 0.00000 0.00000 0.00001 0.00001 -0.43553 Z2 3.99904 0.00000 0.00000 0.00005 0.00002 3.99906 X3 2.49532 0.00000 0.00000 0.00010 0.00007 2.49540 Y3 -2.79473 0.00000 0.00000 0.00018 0.00018 -2.79455 Z3 2.28217 0.00000 0.00000 0.00020 0.00019 2.28236 X4 0.78394 0.00001 0.00000 -0.00008 -0.00005 0.78389 Y4 -1.65164 0.00001 0.00000 0.00001 0.00002 -1.65162 Z4 -2.33448 0.00001 0.00000 0.00008 0.00006 -2.33441 X5 -0.89177 0.00000 0.00000 -0.00004 -0.00001 -0.89178 Y5 -2.84196 0.00000 0.00000 -0.00003 -0.00002 -2.84198 Z5 -2.33576 0.00000 0.00000 0.00027 0.00023 -2.33553 X6 0.79595 0.00000 0.00000 -0.00029 -0.00024 0.79571 Y6 -0.43659 0.00000 0.00000 -0.00007 -0.00007 -0.43665 Z6 -3.99891 0.00000 0.00000 0.00003 0.00001 -3.99890 X7 2.49582 0.00000 0.00000 -0.00006 -0.00003 2.49579 Y7 -2.79522 0.00000 0.00000 0.00006 0.00006 -2.79516 Z7 -2.28116 -0.00001 0.00000 -0.00012 -0.00012 -2.28129 X8 -1.66238 -0.00001 0.00000 0.00001 0.00002 -1.66236 Y8 1.59068 -0.00001 0.00000 0.00002 0.00003 1.59071 Z8 -0.00042 0.00000 0.00000 0.00004 -0.00001 -0.00042 X9 -1.57325 0.00000 0.00000 -0.00008 -0.00009 -1.57333 Y9 2.77998 0.00000 0.00000 -0.00019 -0.00018 2.77980 Z9 1.69652 0.00000 0.00000 0.00019 0.00014 1.69666 X10 -1.57321 0.00000 0.00000 0.00022 0.00025 -1.57296 Y10 2.77917 0.00000 0.00000 0.00021 0.00021 2.77939 Z10 -1.69792 0.00000 0.00000 0.00018 0.00014 -1.69778 X11 2.97648 0.00000 0.00000 0.00000 0.00001 2.97649 Y11 1.74202 -0.00001 0.00000 -0.00005 -0.00004 1.74198 Z11 -0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00005 X12 4.69218 0.00000 0.00000 0.00000 0.00001 4.69219 Y12 0.60280 0.00000 0.00000 -0.00003 -0.00003 0.60276 Z12 0.00034 0.00000 0.00000 -0.00012 -0.00010 0.00024 X13 2.91955 0.00000 0.00000 -0.00007 -0.00004 2.91951 Y13 2.91878 0.00000 0.00000 -0.00003 -0.00003 2.91874 Z13 -1.69074 0.00000 0.00000 -0.00002 -0.00001 -1.69075 X14 2.91918 0.00000 0.00000 0.00007 0.00006 2.91924 Y14 2.91930 0.00000 0.00000 -0.00008 -0.00008 2.91922 Z14 1.69032 0.00000 0.00000 -0.00002 -0.00002 1.69030 X15 0.72865 -0.00001 0.00000 0.00001 0.00002 0.72867 Y15 -0.00411 0.00000 0.00000 0.00002 0.00002 -0.00408 Z15 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 X16 -0.89227 0.00000 0.00000 0.00012 0.00009 -0.89218 Y16 -2.84125 0.00000 0.00000 -0.00005 -0.00004 -2.84129 Z16 2.33626 0.00000 0.00000 -0.00011 -0.00015 2.33611 X17 -3.66431 0.00002 0.00000 0.00009 0.00010 -3.66421 Y17 -0.10021 0.00000 0.00000 0.00000 0.00001 -0.10021 Z17 -0.00001 0.00000 0.00000 -0.00037 -0.00044 -0.00045 X18 -5.25812 0.00000 0.00000 0.00002 0.00003 -5.25810 Y18 0.79549 0.00000 0.00000 -0.00012 -0.00011 0.79538 Z18 -0.00010 0.00000 0.00000 0.00018 0.00009 -0.00001 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.103230D-09 Optimization completed. -- Stationary point found. 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 24 minutes 21.7 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 12:53:42 2014.