Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23850.inp -scrdir=/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 23851. 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 26-Mar-2014 ****************************************** %rwf=GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Mar 26 15:46:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster3_Geom5_AM1_BOMD_S0_MxPts500_StpSz27500_Micro298_Seed1-0 inp ut0475.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -4.50833 -0.57456 1.29355 6 -3.32418 0.24684 -0.6311 6 -3.57616 1.66393 -0.0891 6 -3.46553 1.66724 1.44732 6 -4.26954 0.54415 2.0044 1 -4.60919 1.9807 -0.40756 1 -2.37902 1.53807 1.73132 1 -4.66577 0.6695 3.0258 1 -3.56188 0.16738 -1.73106 8 -4.09057 -0.7799 -0.01272 8 -1.98297 -0.10614 -0.33591 8 -2.62402 2.5942 -0.55779 1 -2.50117 2.44056 -1.50654 8 -3.9576 2.88053 1.98788 1 -3.4657 3.58916 1.54981 6 -5.30352 -1.68445 1.87236 8 -5.55981 -2.87547 1.26079 8 -5.82206 -1.61921 2.99158 6 -4.97759 -3.18523 0.00053 1 -3.86299 -3.10738 0.05157 1 -5.2965 -4.24463 -0.17548 1 -5.38835 -2.51145 -0.7901 6 -0.24332 -0.47211 -1.99849 6 0.73904 -0.25011 0.16544 6 0.54693 -1.77295 0.30134 6 -0.81924 -2.19678 -0.28469 6 -1.39713 -1.09056 -1.18891 1 0.29805 -1.30976 -2.5316 1 0.58736 -2.04418 1.39224 1 -0.67419 -3.13833 -0.89024 1 -2.16166 -1.52455 -1.8879 1 -0.04929 0.30359 0.76225 8 0.71694 0.20139 -1.18454 8 1.95135 0.25972 0.66954 8 1.53535 -2.46869 -0.43813 1 2.19157 -2.79574 0.19317 8 -1.71089 -2.55989 0.74206 1 -2.09564 -1.74984 1.11072 6 -0.76328 0.52452 -3.02001 8 -0.0094 0.92756 -4.07419 8 -1.90513 0.99678 -3.03087 6 1.33806 0.46146 -4.16447 1 1.79603 1.13062 -4.93684 1 1.87135 0.57617 -3.18861 1 1.33826 -0.60232 -4.50485 6 4.01656 1.11997 -0.26317 6 4.35389 1.31146 2.09713 6 4.87101 -0.13424 1.95531 6 3.96466 -0.99228 1.05205 6 3.17289 -0.13159 0.04073 1 5.05982 0.76437 -0.53367 1 4.91226 -0.59355 2.98283 1 4.59488 -1.73695 0.48724 1 2.97453 -0.70213 -0.90654 1 3.40531 1.34097 2.70301 8 4.11733 1.98093 0.86091 8 5.27811 2.14383 2.73015 1 6.06487 2.19908 2.16739 8 6.17236 -0.04437 1.39858 1 6.63353 -0.8638 1.61562 8 3.09688 -1.78347 1.83926 1 2.49116 -1.18224 2.2965 6 3.4962 1.8908 -1.45741 8 2.68292 2.97626 -1.41135 8 3.79643 1.56824 -2.61293 6 2.16665 3.42187 -0.15768 1 1.35646 4.13628 -0.45218 1 1.75457 2.56255 0.42585 1 2.9732 3.94086 0.41508 NAtoms= 69 NQM= 69 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 IAtWgt= 16 1 12 16 16 12 1 1 1 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 26 15:46:42 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3468 estimate D2E/DX2 ! ! R2 R(1,10) 1.3867 estimate D2E/DX2 ! ! R3 R(1,16) 1.483 estimate D2E/DX2 ! ! R4 R(2,3) 1.538 estimate D2E/DX2 ! ! R5 R(2,9) 1.1282 estimate D2E/DX2 ! ! R6 R(2,10) 1.4226 estimate D2E/DX2 ! ! R7 R(2,11) 1.418 estimate D2E/DX2 ! ! R8 R(3,4) 1.5404 estimate D2E/DX2 ! ! R9 R(3,6) 1.1265 estimate D2E/DX2 ! ! R10 R(3,12) 1.4113 estimate D2E/DX2 ! ! R11 R(4,5) 1.4893 estimate D2E/DX2 ! ! R12 R(4,7) 1.1304 estimate D2E/DX2 ! ! R13 R(4,14) 1.4165 estimate D2E/DX2 ! ! R14 R(5,8) 1.1027 estimate D2E/DX2 ! ! R15 R(11,27) 1.4282 estimate D2E/DX2 ! ! R16 R(12,13) 0.9689 estimate D2E/DX2 ! ! R17 R(14,15) 0.9675 estimate D2E/DX2 ! ! R18 R(16,17) 1.3632 estimate D2E/DX2 ! ! R19 R(16,18) 1.2352 estimate D2E/DX2 ! ! R20 R(17,19) 1.4224 estimate D2E/DX2 ! ! R21 R(19,20) 1.1185 estimate D2E/DX2 ! ! R22 R(19,21) 1.1203 estimate D2E/DX2 ! ! R23 R(19,22) 1.117 estimate D2E/DX2 ! ! R24 R(23,27) 1.5392 estimate D2E/DX2 ! ! R25 R(23,28) 1.1309 estimate D2E/DX2 ! ! R26 R(23,33) 1.4277 estimate D2E/DX2 ! ! R27 R(23,39) 1.5189 estimate D2E/DX2 ! ! R28 R(24,25) 1.5409 estimate D2E/DX2 ! ! R29 R(24,32) 1.1332 estimate D2E/DX2 ! ! R30 R(24,33) 1.4237 estimate D2E/DX2 ! ! R31 R(24,34) 1.4085 estimate D2E/DX2 ! ! R32 R(25,26) 1.5458 estimate D2E/DX2 ! ! R33 R(25,29) 1.1248 estimate D2E/DX2 ! ! R34 R(25,35) 1.417 estimate D2E/DX2 ! ! R35 R(26,27) 1.5412 estimate D2E/DX2 ! ! R36 R(26,30) 1.1288 estimate D2E/DX2 ! ! R37 R(26,37) 1.4075 estimate D2E/DX2 ! ! R38 R(27,31) 1.1231 estimate D2E/DX2 ! ! R39 R(34,50) 1.4285 estimate D2E/DX2 ! ! R40 R(35,36) 0.9675 estimate D2E/DX2 ! ! R41 R(37,38) 0.9696 estimate D2E/DX2 ! ! R42 R(39,40) 1.3572 estimate D2E/DX2 ! ! R43 R(39,41) 1.2357 estimate D2E/DX2 ! ! R44 R(40,42) 1.4287 estimate D2E/DX2 ! ! R45 R(42,43) 1.1198 estimate D2E/DX2 ! ! R46 R(42,44) 1.118 estimate D2E/DX2 ! ! R47 R(42,45) 1.1169 estimate D2E/DX2 ! ! R48 R(46,50) 1.5397 estimate D2E/DX2 ! ! R49 R(46,51) 1.1349 estimate D2E/DX2 ! ! R50 R(46,56) 1.4195 estimate D2E/DX2 ! ! R51 R(46,63) 1.5137 estimate D2E/DX2 ! ! R52 R(47,48) 1.5419 estimate D2E/DX2 ! ! R53 R(47,55) 1.126 estimate D2E/DX2 ! ! R54 R(47,56) 1.4256 estimate D2E/DX2 ! ! R55 R(47,57) 1.3956 estimate D2E/DX2 ! ! R56 R(48,49) 1.5406 estimate D2E/DX2 ! ! R57 R(48,52) 1.1263 estimate D2E/DX2 ! ! R58 R(48,59) 1.4183 estimate D2E/DX2 ! ! R59 R(49,50) 1.5461 estimate D2E/DX2 ! ! R60 R(49,53) 1.1273 estimate D2E/DX2 ! ! R61 R(49,61) 1.4138 estimate D2E/DX2 ! ! R62 R(50,54) 1.1235 estimate D2E/DX2 ! ! R63 R(57,58) 0.9689 estimate D2E/DX2 ! ! R64 R(59,60) 0.965 estimate D2E/DX2 ! ! R65 R(61,62) 0.9682 estimate D2E/DX2 ! ! R66 R(63,64) 1.3571 estimate D2E/DX2 ! ! R67 R(63,65) 1.2367 estimate D2E/DX2 ! ! R68 R(64,66) 1.4272 estimate D2E/DX2 ! ! R69 R(66,67) 1.1196 estimate D2E/DX2 ! ! R70 R(66,68) 1.1175 estimate D2E/DX2 ! ! R71 R(66,69) 1.1171 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.5259 estimate D2E/DX2 ! ! A2 A(5,1,16) 120.7131 estimate D2E/DX2 ! ! A3 A(10,1,16) 114.7315 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.961 estimate D2E/DX2 ! ! A5 A(3,2,10) 115.0583 estimate D2E/DX2 ! ! A6 A(3,2,11) 108.1178 estimate D2E/DX2 ! ! A7 A(9,2,10) 105.0388 estimate D2E/DX2 ! ! A8 A(9,2,11) 112.6274 estimate D2E/DX2 ! ! A9 A(10,2,11) 103.8513 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.9811 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.0421 estimate D2E/DX2 ! ! A12 A(2,3,12) 112.3205 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.3187 estimate D2E/DX2 ! ! A14 A(4,3,12) 106.3427 estimate D2E/DX2 ! ! A15 A(6,3,12) 109.8442 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4324 estimate D2E/DX2 ! ! A17 A(3,4,7) 108.6247 estimate D2E/DX2 ! ! A18 A(3,4,14) 110.9485 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.7996 estimate D2E/DX2 ! ! A20 A(5,4,14) 108.3994 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.627 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.646 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.3063 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.0472 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.7012 estimate D2E/DX2 ! ! A26 A(2,11,27) 115.7995 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.8312 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.1386 estimate D2E/DX2 ! ! A29 A(1,16,17) 125.4235 estimate D2E/DX2 ! ! A30 A(1,16,18) 122.6301 estimate D2E/DX2 ! ! A31 A(17,16,18) 111.9457 estimate D2E/DX2 ! ! A32 A(16,17,19) 120.718 estimate D2E/DX2 ! ! A33 A(17,19,20) 110.629 estimate D2E/DX2 ! ! A34 A(17,19,21) 103.2156 estimate D2E/DX2 ! ! A35 A(17,19,22) 110.1961 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.8964 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.9014 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.7641 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.0101 estimate D2E/DX2 ! ! A40 A(27,23,33) 113.1957 estimate D2E/DX2 ! ! A41 A(27,23,39) 111.1467 estimate D2E/DX2 ! ! A42 A(28,23,33) 107.2293 estimate D2E/DX2 ! ! A43 A(28,23,39) 109.441 estimate D2E/DX2 ! ! A44 A(33,23,39) 107.7063 estimate D2E/DX2 ! ! A45 A(25,24,32) 110.469 estimate D2E/DX2 ! ! A46 A(25,24,33) 113.2734 estimate D2E/DX2 ! ! A47 A(25,24,34) 115.6881 estimate D2E/DX2 ! ! A48 A(32,24,33) 109.4895 estimate D2E/DX2 ! ! A49 A(32,24,34) 103.4983 estimate D2E/DX2 ! ! A50 A(33,24,34) 103.7653 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.3476 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.6243 estimate D2E/DX2 ! ! A53 A(24,25,35) 110.6252 estimate D2E/DX2 ! ! A54 A(26,25,29) 109.4702 estimate D2E/DX2 ! ! A55 A(26,25,35) 106.5004 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.2632 estimate D2E/DX2 ! ! A57 A(25,26,27) 110.917 estimate D2E/DX2 ! ! A58 A(25,26,30) 108.572 estimate D2E/DX2 ! ! A59 A(25,26,37) 110.7357 estimate D2E/DX2 ! ! A60 A(27,26,30) 109.3984 estimate D2E/DX2 ! ! A61 A(27,26,37) 112.0627 estimate D2E/DX2 ! ! A62 A(30,26,37) 104.9247 estimate D2E/DX2 ! ! A63 A(11,27,23) 110.1615 estimate D2E/DX2 ! ! A64 A(11,27,26) 107.3446 estimate D2E/DX2 ! ! A65 A(11,27,31) 111.0275 estimate D2E/DX2 ! ! A66 A(23,27,26) 108.4155 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.766 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.0614 estimate D2E/DX2 ! ! A69 A(23,33,24) 113.669 estimate D2E/DX2 ! ! A70 A(24,34,50) 118.6417 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.3717 estimate D2E/DX2 ! ! A72 A(26,37,38) 108.2526 estimate D2E/DX2 ! ! A73 A(23,39,40) 121.8077 estimate D2E/DX2 ! ! A74 A(23,39,41) 124.9592 estimate D2E/DX2 ! ! A75 A(40,39,41) 113.1379 estimate D2E/DX2 ! ! A76 A(39,40,42) 118.4299 estimate D2E/DX2 ! ! A77 A(40,42,43) 103.5532 estimate D2E/DX2 ! ! A78 A(40,42,44) 111.1783 estimate D2E/DX2 ! ! A79 A(40,42,45) 109.2782 estimate D2E/DX2 ! ! A80 A(43,42,44) 110.2215 estimate D2E/DX2 ! ! A81 A(43,42,45) 111.0305 estimate D2E/DX2 ! ! A82 A(44,42,45) 111.3243 estimate D2E/DX2 ! ! A83 A(50,46,51) 107.2208 estimate D2E/DX2 ! ! A84 A(50,46,56) 112.0632 estimate D2E/DX2 ! ! A85 A(50,46,63) 112.4149 estimate D2E/DX2 ! ! A86 A(51,46,56) 108.2719 estimate D2E/DX2 ! ! A87 A(51,46,63) 106.7106 estimate D2E/DX2 ! ! A88 A(56,46,63) 109.8958 estimate D2E/DX2 ! ! A89 A(48,47,55) 110.892 estimate D2E/DX2 ! ! A90 A(48,47,56) 114.5935 estimate D2E/DX2 ! ! A91 A(48,47,57) 112.2609 estimate D2E/DX2 ! ! A92 A(55,47,56) 108.3312 estimate D2E/DX2 ! ! A93 A(55,47,57) 107.3501 estimate D2E/DX2 ! ! A94 A(56,47,57) 102.8927 estimate D2E/DX2 ! ! A95 A(47,48,49) 112.2597 estimate D2E/DX2 ! ! A96 A(47,48,52) 108.1033 estimate D2E/DX2 ! ! A97 A(47,48,59) 106.5233 estimate D2E/DX2 ! ! A98 A(49,48,52) 109.2272 estimate D2E/DX2 ! ! A99 A(49,48,59) 110.1783 estimate D2E/DX2 ! ! A100 A(52,48,59) 110.5091 estimate D2E/DX2 ! ! A101 A(48,49,50) 112.0074 estimate D2E/DX2 ! ! A102 A(48,49,53) 109.4368 estimate D2E/DX2 ! ! A103 A(48,49,61) 110.2624 estimate D2E/DX2 ! ! A104 A(50,49,53) 109.0452 estimate D2E/DX2 ! ! A105 A(50,49,61) 111.1878 estimate D2E/DX2 ! ! A106 A(53,49,61) 104.6231 estimate D2E/DX2 ! ! A107 A(34,50,46) 109.4379 estimate D2E/DX2 ! ! A108 A(34,50,49) 107.6058 estimate D2E/DX2 ! ! A109 A(34,50,54) 111.0557 estimate D2E/DX2 ! ! A110 A(46,50,49) 107.5184 estimate D2E/DX2 ! ! A111 A(46,50,54) 110.0682 estimate D2E/DX2 ! ! A112 A(49,50,54) 111.0528 estimate D2E/DX2 ! ! A113 A(46,56,47) 114.4337 estimate D2E/DX2 ! ! A114 A(47,57,58) 107.9572 estimate D2E/DX2 ! ! A115 A(48,59,60) 107.2412 estimate D2E/DX2 ! ! A116 A(49,61,62) 107.4244 estimate D2E/DX2 ! ! A117 A(46,63,64) 125.913 estimate D2E/DX2 ! ! A118 A(46,63,65) 121.393 estimate D2E/DX2 ! ! A119 A(64,63,65) 112.6936 estimate D2E/DX2 ! ! A120 A(63,64,66) 119.7571 estimate D2E/DX2 ! ! A121 A(64,66,67) 103.2938 estimate D2E/DX2 ! ! A122 A(64,66,68) 110.6097 estimate D2E/DX2 ! ! A123 A(64,66,69) 109.5283 estimate D2E/DX2 ! ! A124 A(67,66,68) 111.1728 estimate D2E/DX2 ! ! A125 A(67,66,69) 111.1546 estimate D2E/DX2 ! ! A126 A(68,66,69) 110.8406 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -2.528 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 177.2292 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 179.5542 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -0.6886 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 1.8801 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 179.9093 estimate D2E/DX2 ! ! D7 D(5,1,16,17) -177.3632 estimate D2E/DX2 ! ! D8 D(5,1,16,18) 2.9446 estimate D2E/DX2 ! ! D9 D(10,1,16,17) 4.5254 estimate D2E/DX2 ! ! D10 D(10,1,16,18) -175.1668 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 170.6305 estimate D2E/DX2 ! ! D12 D(9,2,3,6) 50.1647 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -71.1449 estimate D2E/DX2 ! ! D14 D(10,2,3,4) 50.804 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -69.6618 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 169.0286 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -64.7297 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 174.8045 estimate D2E/DX2 ! ! D19 D(11,2,3,12) 53.4949 estimate D2E/DX2 ! ! D20 D(3,2,10,1) -26.9983 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -150.5776 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 90.9613 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -155.3006 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -31.0592 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 82.039 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -48.4156 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 71.4482 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -167.9834 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 70.6658 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -169.4704 estimate D2E/DX2 ! ! D31 D(6,3,4,14) -48.902 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -170.2688 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -50.405 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 70.1634 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 44.4881 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 164.841 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -75.7835 estimate D2E/DX2 ! ! D38 D(3,4,5,1) 26.9663 estimate D2E/DX2 ! ! D39 D(3,4,5,8) -152.8008 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -92.1738 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 88.0591 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 148.0912 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -31.6759 estimate D2E/DX2 ! ! D44 D(3,4,14,15) -55.1279 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -175.3119 estimate D2E/DX2 ! ! D46 D(7,4,14,15) 64.845 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 114.4285 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -127.7169 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -7.3811 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 4.4999 estimate D2E/DX2 ! ! D51 D(18,16,17,19) -175.7795 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 56.1117 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 174.7898 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -66.8894 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 171.0442 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 53.8526 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -66.4008 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 52.4787 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -64.7129 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 175.0337 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -68.8889 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 173.9195 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 53.6661 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 23.3901 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -95.6266 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 146.6754 estimate D2E/DX2 ! ! D67 D(27,23,39,40) -162.0637 estimate D2E/DX2 ! ! D68 D(27,23,39,41) 14.141 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -42.8493 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 133.3554 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 73.4086 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -110.3867 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 62.7073 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -57.3012 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -179.6956 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -60.5372 estimate D2E/DX2 ! ! D77 D(33,24,25,29) 179.4544 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 57.0599 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 179.8377 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 59.8293 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -62.5652 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 38.5046 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -85.2776 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 164.7464 estimate D2E/DX2 ! ! D85 D(25,24,34,50) 65.0951 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -173.9381 estimate D2E/DX2 ! ! D87 D(33,24,34,50) -59.6035 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 16.7881 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 137.0211 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -108.2883 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 136.2856 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -103.4814 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 11.2092 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -103.3236 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 16.9094 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 131.6 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 103.0622 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -137.0055 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -17.7766 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -79.7069 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 39.277 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 159.3461 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 160.5528 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -80.4634 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 39.6058 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 44.6185 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 163.6024 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -76.3285 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 81.3615 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -43.0646 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -161.6794 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 130.3408 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -113.1156 estimate D2E/DX2 ! ! D114 D(24,34,50,54) 8.6207 estimate D2E/DX2 ! ! D115 D(23,39,40,42) -4.162 estimate D2E/DX2 ! ! D116 D(41,39,40,42) 179.22 estimate D2E/DX2 ! ! D117 D(39,40,42,43) -165.7859 estimate D2E/DX2 ! ! D118 D(39,40,42,44) -47.4461 estimate D2E/DX2 ! ! D119 D(39,40,42,45) 75.8294 estimate D2E/DX2 ! ! D120 D(51,46,50,34) 167.1798 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 50.5809 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -70.5077 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 48.5072 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -68.0917 estimate D2E/DX2 ! ! D125 D(56,46,50,54) 170.8197 estimate D2E/DX2 ! ! D126 D(63,46,50,34) -75.8529 estimate D2E/DX2 ! ! D127 D(63,46,50,49) 167.5482 estimate D2E/DX2 ! ! D128 D(63,46,50,54) 46.4596 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 42.9757 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -75.0738 estimate D2E/DX2 ! ! D131 D(63,46,56,47) 168.7253 estimate D2E/DX2 ! ! D132 D(50,46,63,64) 97.0141 estimate D2E/DX2 ! ! D133 D(50,46,63,65) -83.2176 estimate D2E/DX2 ! ! D134 D(51,46,63,64) -145.7147 estimate D2E/DX2 ! ! D135 D(51,46,63,65) 34.0536 estimate D2E/DX2 ! ! D136 D(56,46,63,64) -28.535 estimate D2E/DX2 ! ! D137 D(56,46,63,65) 151.2332 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 69.6536 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -50.8886 estimate D2E/DX2 ! ! D140 D(55,47,48,59) -169.6694 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -53.3664 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -173.9086 estimate D2E/DX2 ! ! D143 D(56,47,48,59) 67.3105 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -170.2706 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 69.1872 estimate D2E/DX2 ! ! D146 D(57,47,48,59) -49.5936 estimate D2E/DX2 ! ! D147 D(48,47,56,46) 17.4275 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -106.9606 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 139.579 estimate D2E/DX2 ! ! D150 D(48,47,57,58) 63.7726 estimate D2E/DX2 ! ! D151 D(55,47,57,58) -174.1151 estimate D2E/DX2 ! ! D152 D(56,47,57,58) -59.9394 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 25.3429 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 146.3976 estimate D2E/DX2 ! ! D155 D(47,48,49,61) -99.0424 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 145.2332 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -93.7122 estimate D2E/DX2 ! ! D158 D(52,48,49,61) 20.8479 estimate D2E/DX2 ! ! D159 D(59,48,49,50) -93.2003 estimate D2E/DX2 ! ! D160 D(59,48,49,53) 27.8543 estimate D2E/DX2 ! ! D161 D(59,48,49,61) 142.4144 estimate D2E/DX2 ! ! D162 D(47,48,59,60) 158.4165 estimate D2E/DX2 ! ! D163 D(49,48,59,60) -79.5794 estimate D2E/DX2 ! ! D164 D(52,48,59,60) 41.2217 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -88.6437 estimate D2E/DX2 ! ! D166 D(48,49,50,46) 29.1497 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 149.6182 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 150.0756 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -92.1309 estimate D2E/DX2 ! ! D170 D(53,49,50,54) 28.3375 estimate D2E/DX2 ! ! D171 D(61,49,50,34) 35.2249 estimate D2E/DX2 ! ! D172 D(61,49,50,46) 153.0183 estimate D2E/DX2 ! ! D173 D(61,49,50,54) -86.5132 estimate D2E/DX2 ! ! D174 D(48,49,61,62) 66.3975 estimate D2E/DX2 ! ! D175 D(50,49,61,62) -58.4578 estimate D2E/DX2 ! ! D176 D(53,49,61,62) -176.0273 estimate D2E/DX2 ! ! D177 D(46,63,64,66) -4.6267 estimate D2E/DX2 ! ! D178 D(65,63,64,66) 175.5877 estimate D2E/DX2 ! ! D179 D(63,64,66,67) -166.3362 estimate D2E/DX2 ! ! D180 D(63,64,66,68) -47.3002 estimate D2E/DX2 ! ! D181 D(63,64,66,69) 75.1575 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 388 maximum allowed number of steps= 414. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 15:46:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.508328 -0.574555 1.293551 2 6 0 -3.324183 0.246835 -0.631097 3 6 0 -3.576161 1.663934 -0.089096 4 6 0 -3.465533 1.667243 1.447316 5 6 0 -4.269541 0.544145 2.004404 6 1 0 -4.609193 1.980699 -0.407563 7 1 0 -2.379015 1.538072 1.731317 8 1 0 -4.665768 0.669497 3.025795 9 1 0 -3.561877 0.167380 -1.731060 10 8 0 -4.090569 -0.779902 -0.012721 11 8 0 -1.982968 -0.106143 -0.335907 12 8 0 -2.624020 2.594199 -0.557789 13 1 0 -2.501165 2.440556 -1.506540 14 8 0 -3.957600 2.880528 1.987876 15 1 0 -3.465704 3.589158 1.549807 16 6 0 -5.303523 -1.684450 1.872362 17 8 0 -5.559809 -2.875473 1.260792 18 8 0 -5.822062 -1.619205 2.991580 19 6 0 -4.977589 -3.185226 0.000526 20 1 0 -3.862987 -3.107376 0.051565 21 1 0 -5.296505 -4.244625 -0.175484 22 1 0 -5.388351 -2.511445 -0.790096 23 6 0 -0.243318 -0.472112 -1.998493 24 6 0 0.739036 -0.250113 0.165439 25 6 0 0.546931 -1.772946 0.301343 26 6 0 -0.819243 -2.196780 -0.284685 27 6 0 -1.397134 -1.090560 -1.188910 28 1 0 0.298050 -1.309755 -2.531602 29 1 0 0.587355 -2.044183 1.392244 30 1 0 -0.674186 -3.138326 -0.890237 31 1 0 -2.161655 -1.524545 -1.887899 32 1 0 -0.049288 0.303591 0.762245 33 8 0 0.716942 0.201386 -1.184544 34 8 0 1.951354 0.259715 0.669535 35 8 0 1.535347 -2.468690 -0.438133 36 1 0 2.191573 -2.795738 0.193165 37 8 0 -1.710885 -2.559891 0.742063 38 1 0 -2.095637 -1.749835 1.110724 39 6 0 -0.763275 0.524523 -3.020013 40 8 0 -0.009404 0.927563 -4.074193 41 8 0 -1.905125 0.996784 -3.030872 42 6 0 1.338062 0.461462 -4.164474 43 1 0 1.796030 1.130623 -4.936839 44 1 0 1.871351 0.576165 -3.188609 45 1 0 1.338258 -0.602317 -4.504850 46 6 0 4.016565 1.119969 -0.263170 47 6 0 4.353891 1.311455 2.097133 48 6 0 4.871005 -0.134244 1.955308 49 6 0 3.964656 -0.992278 1.052048 50 6 0 3.172891 -0.131588 0.040731 51 1 0 5.059821 0.764366 -0.533665 52 1 0 4.912262 -0.593546 2.982826 53 1 0 4.594880 -1.736951 0.487241 54 1 0 2.974532 -0.702133 -0.906537 55 1 0 3.405306 1.340968 2.703006 56 8 0 4.117335 1.980926 0.860906 57 8 0 5.278109 2.143826 2.730151 58 1 0 6.064865 2.199081 2.167389 59 8 0 6.172356 -0.044366 1.398577 60 1 0 6.633533 -0.863795 1.615624 61 8 0 3.096879 -1.783466 1.839260 62 1 0 2.491161 -1.182241 2.296497 63 6 0 3.496202 1.890798 -1.457406 64 8 0 2.682919 2.976261 -1.411354 65 8 0 3.796429 1.568237 -2.612928 66 6 0 2.166652 3.421872 -0.157679 67 1 0 1.356458 4.136277 -0.452175 68 1 0 1.754569 2.562546 0.425854 69 1 0 2.973200 3.940864 0.415081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1504287 0.0589990 0.0553390 Leave Link 202 at Wed Mar 26 15:46:42 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5348.5919074371 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 15:46:42 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.52D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 630 631 631 632 632 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 15:46:43 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 15:46:44 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.04219313891 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Mar 26 15:46:46 2014, MaxMem= 1048576000 cpu: 19.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2171.31858882493 DIIS: error= 1.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2171.31858882493 IErMin= 1 ErrMin= 1.51D-02 ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 1.04D+00 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.178 Goal= None Shift= 0.000 GapD= 0.178 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.64D-03 MaxDP=2.69D-01 OVMax= 2.95D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.82D-03 CP: 9.96D-01 E= -2171.48664773266 Delta-E= -0.168058907735 Rises=F Damp=T DIIS: error= 8.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2171.48664773266 IErMin= 2 ErrMin= 8.52D-03 ErrMax= 8.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-01 BMatP= 1.04D+00 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.52D-02 Coeff-Com: 0.240D+00 0.760D+00 Coeff-En: 0.392D+00 0.608D+00 Coeff: 0.253D+00 0.747D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.20D-03 MaxDP=9.28D-02 DE=-1.68D-01 OVMax= 2.07D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.89D-04 CP: 9.89D-01 6.34D-01 E= -2171.99313408853 Delta-E= -0.506486355868 Rises=F Damp=F DIIS: error= 1.18D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2171.99313408853 IErMin= 2 ErrMin= 8.52D-03 ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 1.89D-01 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: 0.789D-01 0.463D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.696D-01 0.408D+00 0.522D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.94D-04 MaxDP=7.38D-02 DE=-5.06D-01 OVMax= 9.01D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.19D-04 CP: 9.93D-01 7.73D-01 3.70D-01 E= -2172.08509230143 Delta-E= -0.091958212894 Rises=F Damp=F DIIS: error= 5.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.08509230143 IErMin= 4 ErrMin= 5.96D-03 ErrMax= 5.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-02 BMatP= 1.46D-01 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.96D-02 Coeff-Com: 0.118D-01 0.122D+00 0.349D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.243D+00 0.757D+00 Coeff: 0.111D-01 0.115D+00 0.343D+00 0.531D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=3.13D-02 DE=-9.20D-02 OVMax= 4.27D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.45D-04 CP: 9.93D-01 7.24D-01 5.44D-01 5.15D-01 E= -2172.11397967561 Delta-E= -0.028887374188 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.11397967561 IErMin= 5 ErrMin= 1.91D-03 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 4.03D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.148D-02 0.214D-01 0.144D+00 0.308D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.442D-02 0.996D+00 Coeff: 0.145D-02 0.210D-01 0.141D+00 0.303D+00 0.534D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.96D-05 MaxDP=6.96D-03 DE=-2.89D-02 OVMax= 1.05D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 4.12D-05 CP: 9.92D-01 7.29D-01 5.47D-01 5.95D-01 5.11D-01 E= -2172.11595042406 Delta-E= -0.001970748446 Rises=F Damp=F DIIS: error= 5.74D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.11595042406 IErMin= 6 ErrMin= 5.74D-04 ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 2.57D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03 Coeff-Com: -0.934D-04 0.160D-03 0.449D-01 0.114D+00 0.294D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.929D-04 0.159D-03 0.446D-01 0.113D+00 0.293D+00 0.549D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=1.95D-03 DE=-1.97D-03 OVMax= 3.13D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.50D-05 CP: 9.92D-01 7.28D-01 5.48D-01 5.98D-01 5.73D-01 CP: 5.89D-01 E= -2172.11608236849 Delta-E= -0.000131944427 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.11608236849 IErMin= 7 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.121D-03-0.195D-02 0.161D-01 0.447D-01 0.145D+00 0.356D+00 Coeff-Com: 0.441D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.895D-01 Coeff-En: 0.910D+00 Coeff: -0.121D-03-0.195D-02 0.161D-01 0.446D-01 0.144D+00 0.355D+00 Coeff: 0.442D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=8.01D-04 DE=-1.32D-04 OVMax= 1.21D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2172.11588034217 Delta-E= 0.000202026316 Rises=F Damp=F DIIS: error= 8.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.11588034217 IErMin= 1 ErrMin= 8.50D-05 ErrMax= 8.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 9.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=8.01D-04 DE= 2.02D-04 OVMax= 1.05D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.17D-05 CP: 1.00D+00 E= -2172.11587641599 Delta-E= 0.000003926182 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.11588034217 IErMin= 1 ErrMin= 8.50D-05 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 9.33D-06 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 Coeff-Com: 0.580D+00 0.420D+00 Coeff-En: 0.614D+00 0.386D+00 Coeff: 0.599D+00 0.401D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=9.57D-04 DE= 3.93D-06 OVMax= 1.13D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 7.15D-06 CP: 1.00D+00 9.48D-01 E= -2172.11588680340 Delta-E= -0.000010387414 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.11588680340 IErMin= 3 ErrMin= 5.46D-05 ErrMax= 5.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 9.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-01 0.265D+00 0.698D+00 Coeff: 0.371D-01 0.265D+00 0.698D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=2.65D-04 DE=-1.04D-05 OVMax= 3.58D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.68D-01 7.54D-01 E= -2172.11588824175 Delta-E= -0.000001438343 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.11588824175 IErMin= 4 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.139D+00 0.415D+00 0.448D+00 Coeff: -0.291D-02 0.139D+00 0.415D+00 0.448D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=5.01D-05 DE=-1.44D-06 OVMax= 7.72D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 9.70D-01 7.58D-01 4.82D-01 E= -2172.11588839438 Delta-E= -0.000000152630 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.11588839438 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.774D-01 0.233D+00 0.276D+00 0.417D+00 Coeff: -0.289D-02 0.774D-01 0.233D+00 0.276D+00 0.417D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.04D-05 DE=-1.53D-07 OVMax= 2.29D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 9.70D-01 7.57D-01 4.89D-01 5.75D-01 E= -2172.11588839991 Delta-E= -0.000000005536 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.11588839991 IErMin= 6 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 6.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.307D-01 0.925D-01 0.114D+00 0.223D+00 0.541D+00 Coeff: -0.135D-02 0.307D-01 0.925D-01 0.114D+00 0.223D+00 0.541D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=2.80D-06 DE=-5.54D-09 OVMax= 5.76D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 9.70D-01 7.57D-01 4.91D-01 6.09D-01 CP: 7.56D-01 E= -2172.11588840038 Delta-E= -0.000000000468 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.11588840038 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.823D-02 0.246D-01 0.321D-01 0.749D-01 0.345D+00 Coeff-Com: 0.516D+00 Coeff: -0.426D-03 0.823D-02 0.246D-01 0.321D-01 0.749D-01 0.345D+00 Coeff: 0.516D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.27D-06 DE=-4.68D-10 OVMax= 1.59D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.59D-09 CP: 1.00D+00 9.70D-01 7.57D-01 4.91D-01 6.04D-01 CP: 8.31D-01 7.23D-01 E= -2172.11588840029 Delta-E= 0.000000000094 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2172.11588840038 IErMin= 8 ErrMin= 5.79D-08 ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 7.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-05-0.714D-03-0.238D-02-0.180D-02 0.206D-02 0.111D+00 Coeff-Com: 0.305D+00 0.587D+00 Coeff: -0.843D-05-0.714D-03-0.238D-02-0.180D-02 0.206D-02 0.111D+00 Coeff: 0.305D+00 0.587D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=4.06D-07 DE= 9.37D-11 OVMax= 5.12D-07 SCF Done: E(RB3LYP) = -2172.11588840 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0088 KE= 2.153111483075D+03 PE=-1.578323394218D+04 EE= 6.109414663263D+03 Leave Link 502 at Wed Mar 26 15:49:31 2014, MaxMem= 1048576000 cpu: 1314.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21057 -19.20408 -19.20127 -19.20040 -19.19725 Alpha occ. eigenvalues -- -19.19418 -19.19348 -19.19024 -19.18359 -19.18022 Alpha occ. eigenvalues -- -19.17533 -19.17160 -19.16173 -19.16099 -19.16098 Alpha occ. eigenvalues -- -19.15381 -19.13406 -19.12126 -10.34745 -10.32525 Alpha occ. eigenvalues -- -10.32222 -10.31907 -10.31768 -10.31295 -10.29443 Alpha occ. eigenvalues -- -10.28580 -10.27932 -10.27844 -10.27781 -10.27554 Alpha occ. eigenvalues -- -10.27536 -10.27091 -10.27035 -10.26128 -10.25903 Alpha occ. eigenvalues -- -10.24818 -10.23610 -10.23256 -10.21026 -1.12860 Alpha occ. eigenvalues -- -1.11968 -1.11609 -1.10420 -1.09382 -1.08890 Alpha occ. eigenvalues -- -1.07600 -1.06520 -1.06107 -1.05322 -1.04756 Alpha occ. eigenvalues -- -1.04734 -1.03935 -1.02929 -1.02378 -1.01917 Alpha occ. eigenvalues -- -1.00618 -0.99496 -0.83179 -0.82676 -0.81511 Alpha occ. eigenvalues -- -0.79038 -0.78210 -0.78086 -0.72853 -0.71590 Alpha occ. eigenvalues -- -0.71154 -0.70404 -0.70009 -0.69325 -0.67529 Alpha occ. eigenvalues -- -0.67306 -0.65806 -0.62807 -0.61161 -0.60405 Alpha occ. eigenvalues -- -0.59056 -0.58449 -0.57285 -0.56875 -0.56572 Alpha occ. eigenvalues -- -0.55924 -0.55354 -0.55101 -0.54596 -0.53806 Alpha occ. eigenvalues -- -0.53246 -0.52798 -0.52329 -0.52094 -0.51582 Alpha occ. eigenvalues -- -0.51402 -0.50504 -0.50402 -0.49491 -0.49017 Alpha occ. eigenvalues -- -0.48198 -0.48000 -0.47489 -0.47240 -0.46889 Alpha occ. eigenvalues -- -0.46260 -0.45922 -0.45317 -0.44970 -0.44791 Alpha occ. eigenvalues -- -0.44631 -0.43904 -0.43659 -0.43286 -0.42442 Alpha occ. eigenvalues -- -0.42161 -0.41607 -0.41358 -0.41030 -0.40849 Alpha occ. eigenvalues -- -0.40382 -0.39618 -0.39406 -0.39150 -0.38830 Alpha occ. eigenvalues -- -0.38620 -0.37909 -0.37136 -0.36942 -0.36648 Alpha occ. eigenvalues -- -0.36540 -0.35956 -0.35632 -0.35211 -0.34299 Alpha occ. eigenvalues -- -0.34010 -0.33382 -0.33130 -0.32871 -0.32718 Alpha occ. eigenvalues -- -0.31463 -0.31071 -0.30888 -0.30461 -0.29554 Alpha occ. eigenvalues -- -0.29283 -0.28837 -0.28501 -0.28008 -0.27838 Alpha occ. eigenvalues -- -0.27779 -0.27069 -0.26907 -0.26296 -0.24787 Alpha virt. eigenvalues -- -0.05191 -0.04359 -0.01593 0.02043 0.02879 Alpha virt. eigenvalues -- 0.04344 0.05253 0.05964 0.06715 0.07175 Alpha virt. eigenvalues -- 0.08009 0.08077 0.08242 0.08673 0.09206 Alpha virt. eigenvalues -- 0.09695 0.10436 0.10609 0.10796 0.11276 Alpha virt. eigenvalues -- 0.11666 0.12218 0.12559 0.12715 0.13315 Alpha virt. eigenvalues -- 0.13477 0.13904 0.14262 0.14493 0.14631 Alpha virt. eigenvalues -- 0.14777 0.15109 0.15270 0.15543 0.15773 Alpha virt. eigenvalues -- 0.15933 0.16398 0.16496 0.16529 0.17048 Alpha virt. eigenvalues -- 0.17307 0.18070 0.18487 0.18874 0.19484 Alpha virt. eigenvalues -- 0.19648 0.20265 0.20515 0.20794 0.21186 Alpha virt. eigenvalues -- 0.21660 0.21941 0.22793 0.23434 0.23556 Alpha virt. eigenvalues -- 0.24635 0.25069 0.25588 0.27262 0.28154 Alpha virt. eigenvalues -- 0.28628 0.29657 0.29711 0.30148 0.30697 Alpha virt. eigenvalues -- 0.32108 0.32443 0.32823 0.35218 0.35854 Alpha virt. eigenvalues -- 0.37624 0.38378 0.38987 0.41331 0.43005 Alpha virt. eigenvalues -- 0.47187 0.47909 0.48634 0.49326 0.49985 Alpha virt. eigenvalues -- 0.50275 0.50510 0.51058 0.51480 0.51831 Alpha virt. eigenvalues -- 0.52310 0.53392 0.53591 0.54184 0.54540 Alpha virt. eigenvalues -- 0.54844 0.55379 0.55453 0.56030 0.56117 Alpha virt. eigenvalues -- 0.56473 0.56559 0.56934 0.57252 0.57678 Alpha virt. eigenvalues -- 0.58196 0.59120 0.59209 0.59816 0.60593 Alpha virt. eigenvalues -- 0.61158 0.61253 0.61914 0.62277 0.63656 Alpha virt. eigenvalues -- 0.63999 0.64157 0.64550 0.65215 0.65833 Alpha virt. eigenvalues -- 0.66623 0.67139 0.67949 0.68729 0.69453 Alpha virt. eigenvalues -- 0.70106 0.70316 0.70831 0.71668 0.72144 Alpha virt. eigenvalues -- 0.72298 0.72807 0.73365 0.73992 0.75082 Alpha virt. eigenvalues -- 0.75454 0.75962 0.76394 0.77397 0.78096 Alpha virt. eigenvalues -- 0.78540 0.78754 0.79573 0.79633 0.80071 Alpha virt. eigenvalues -- 0.80670 0.81233 0.81599 0.81821 0.82012 Alpha virt. eigenvalues -- 0.82459 0.83328 0.83389 0.84023 0.84248 Alpha virt. eigenvalues -- 0.84376 0.84824 0.85218 0.85483 0.85780 Alpha virt. eigenvalues -- 0.86229 0.87004 0.87306 0.87506 0.88259 Alpha virt. eigenvalues -- 0.89111 0.89731 0.90279 0.90533 0.91027 Alpha virt. eigenvalues -- 0.91608 0.92049 0.92217 0.92615 0.94064 Alpha virt. eigenvalues -- 0.94772 0.95490 0.95639 0.96242 0.96521 Alpha virt. eigenvalues -- 0.97787 0.97954 0.98489 0.99212 0.99954 Alpha virt. eigenvalues -- 1.00394 1.00733 1.01029 1.02288 1.02475 Alpha virt. eigenvalues -- 1.02607 1.03481 1.04030 1.04617 1.05732 Alpha virt. eigenvalues -- 1.06001 1.06157 1.07223 1.07584 1.07938 Alpha virt. eigenvalues -- 1.08213 1.09011 1.10135 1.10385 1.11065 Alpha virt. eigenvalues -- 1.11428 1.12124 1.13559 1.14012 1.14882 Alpha virt. eigenvalues -- 1.15408 1.15933 1.16619 1.17701 1.17914 Alpha virt. eigenvalues -- 1.18154 1.19876 1.20101 1.21451 1.22883 Alpha virt. eigenvalues -- 1.23752 1.24655 1.25167 1.26090 1.27064 Alpha virt. eigenvalues -- 1.27660 1.27898 1.28994 1.30449 1.30613 Alpha virt. eigenvalues -- 1.32379 1.33261 1.33420 1.33844 1.35347 Alpha virt. eigenvalues -- 1.35967 1.36377 1.36776 1.38004 1.38846 Alpha virt. eigenvalues -- 1.39023 1.39989 1.40266 1.41207 1.41445 Alpha virt. eigenvalues -- 1.41739 1.42881 1.43051 1.44543 1.44785 Alpha virt. eigenvalues -- 1.45170 1.46561 1.47185 1.48419 1.48634 Alpha virt. eigenvalues -- 1.49049 1.50055 1.51008 1.51572 1.52160 Alpha virt. eigenvalues -- 1.53697 1.54853 1.55533 1.57012 1.58147 Alpha virt. eigenvalues -- 1.58300 1.59548 1.60438 1.61228 1.62609 Alpha virt. eigenvalues -- 1.62892 1.63787 1.64127 1.64701 1.65438 Alpha virt. eigenvalues -- 1.66366 1.66995 1.67414 1.67864 1.68401 Alpha virt. eigenvalues -- 1.68868 1.69633 1.70466 1.70920 1.71795 Alpha virt. eigenvalues -- 1.72056 1.72631 1.72740 1.73397 1.73972 Alpha virt. eigenvalues -- 1.75251 1.75718 1.76297 1.76858 1.77231 Alpha virt. eigenvalues -- 1.78614 1.78748 1.79164 1.79727 1.80211 Alpha virt. eigenvalues -- 1.80614 1.80843 1.82082 1.82813 1.83156 Alpha virt. eigenvalues -- 1.83726 1.84009 1.84540 1.85247 1.85821 Alpha virt. eigenvalues -- 1.86757 1.87058 1.87265 1.88022 1.88719 Alpha virt. eigenvalues -- 1.89114 1.89384 1.89905 1.90609 1.91378 Alpha virt. eigenvalues -- 1.92672 1.93830 1.94481 1.94558 1.95162 Alpha virt. eigenvalues -- 1.95457 1.96098 1.96689 1.97466 1.98592 Alpha virt. eigenvalues -- 1.99456 2.00182 2.01255 2.02055 2.02390 Alpha virt. eigenvalues -- 2.02641 2.03218 2.03889 2.04266 2.04700 Alpha virt. eigenvalues -- 2.04847 2.05696 2.05881 2.07063 2.07579 Alpha virt. eigenvalues -- 2.07952 2.08610 2.08796 2.09607 2.09943 Alpha virt. eigenvalues -- 2.10686 2.11168 2.11637 2.12178 2.13883 Alpha virt. eigenvalues -- 2.14270 2.15021 2.16129 2.16302 2.16991 Alpha virt. eigenvalues -- 2.17460 2.17961 2.18309 2.18825 2.19732 Alpha virt. eigenvalues -- 2.21603 2.22379 2.22752 2.23149 2.23403 Alpha virt. eigenvalues -- 2.23842 2.25176 2.25591 2.26378 2.26465 Alpha virt. eigenvalues -- 2.26969 2.28358 2.29197 2.29584 2.30568 Alpha virt. eigenvalues -- 2.33023 2.33331 2.34525 2.36162 2.36706 Alpha virt. eigenvalues -- 2.38013 2.38131 2.38662 2.40284 2.40830 Alpha virt. eigenvalues -- 2.42216 2.43657 2.44486 2.45078 2.46302 Alpha virt. eigenvalues -- 2.47829 2.48157 2.48765 2.49404 2.50050 Alpha virt. eigenvalues -- 2.51026 2.51489 2.53013 2.54254 2.54868 Alpha virt. eigenvalues -- 2.55158 2.55559 2.56516 2.56701 2.57312 Alpha virt. eigenvalues -- 2.57732 2.59197 2.61470 2.61982 2.62901 Alpha virt. eigenvalues -- 2.63512 2.64007 2.65522 2.67025 2.67621 Alpha virt. eigenvalues -- 2.68770 2.69783 2.70189 2.70532 2.71485 Alpha virt. eigenvalues -- 2.72057 2.73337 2.74790 2.76421 2.77020 Alpha virt. eigenvalues -- 2.78668 2.80552 2.80962 2.81405 2.83301 Alpha virt. eigenvalues -- 2.85701 2.86460 2.89021 2.89767 2.90293 Alpha virt. eigenvalues -- 2.91096 2.92517 2.93289 2.94344 2.95486 Alpha virt. eigenvalues -- 2.96656 2.97370 2.98729 2.99731 3.00561 Alpha virt. eigenvalues -- 3.02824 3.05087 3.05339 3.08386 3.10569 Alpha virt. eigenvalues -- 3.10937 3.13561 3.16832 3.20028 3.23657 Alpha virt. eigenvalues -- 3.27147 3.77615 3.77992 3.81878 3.85114 Alpha virt. eigenvalues -- 3.86941 3.88916 3.90272 3.95984 3.96605 Alpha virt. eigenvalues -- 4.01956 4.04188 4.08404 4.12741 4.15334 Alpha virt. eigenvalues -- 4.17130 4.20262 4.22297 4.24965 4.27492 Alpha virt. eigenvalues -- 4.29611 4.30949 4.33939 4.34527 4.36369 Alpha virt. eigenvalues -- 4.37765 4.38986 4.43378 4.50154 4.52521 Alpha virt. eigenvalues -- 4.54003 4.55446 4.59419 4.62169 4.66266 Alpha virt. eigenvalues -- 4.67165 4.68664 4.74581 4.93758 5.02730 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.286759 2 C 0.286557 3 C 0.089122 4 C 0.112907 5 C -0.182202 6 H 0.148151 7 H 0.146625 8 H 0.202693 9 H 0.184644 10 O -0.537421 11 O -0.503324 12 O -0.654869 13 H 0.427068 14 O -0.634833 15 H 0.409485 16 C 0.557132 17 O -0.431551 18 O -0.465284 19 C -0.229637 20 H 0.179866 21 H 0.153112 22 H 0.150688 23 C 0.065724 24 C 0.357756 25 C 0.043969 26 C 0.140150 27 C 0.043092 28 H 0.171300 29 H 0.149444 30 H 0.169185 31 H 0.167720 32 H 0.170358 33 O -0.510819 34 O -0.527409 35 O -0.647224 36 H 0.429386 37 O -0.625883 38 H 0.414690 39 C 0.629870 40 O -0.414186 41 O -0.486920 42 C -0.259537 43 H 0.189341 44 H 0.218917 45 H 0.145722 46 C 0.045726 47 C 0.352495 48 C 0.033282 49 C 0.105926 50 C 0.057907 51 H 0.192100 52 H 0.156442 53 H 0.151223 54 H 0.201323 55 H 0.141673 56 O -0.506437 57 O -0.603615 58 H 0.406741 59 O -0.629961 60 H 0.412056 61 O -0.634289 62 H 0.410083 63 C 0.607950 64 O -0.421522 65 O -0.490513 66 C -0.225385 67 H 0.157308 68 H 0.175457 69 H 0.173693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.286759 2 C 0.471202 3 C 0.237273 4 C 0.259532 5 C 0.020491 10 O -0.537421 11 O -0.503324 12 O -0.227802 14 O -0.225348 16 C 0.557132 17 O -0.431551 18 O -0.465284 19 C 0.254030 23 C 0.237024 24 C 0.528114 25 C 0.193413 26 C 0.309335 27 C 0.210812 33 O -0.510819 34 O -0.527409 35 O -0.217838 37 O -0.211192 39 C 0.629870 40 O -0.414186 41 O -0.486920 42 C 0.294444 46 C 0.237826 47 C 0.494168 48 C 0.189724 49 C 0.257149 50 C 0.259230 56 O -0.506437 57 O -0.196873 59 O -0.217906 61 O -0.224206 63 C 0.607950 64 O -0.421522 65 O -0.490513 66 C 0.281073 Electronic spatial extent (au): = 20471.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9305 Y= -2.9993 Z= -1.5022 Tot= 7.6996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.1006 YY= -232.7468 ZZ= -242.3067 XY= -24.7906 XZ= 36.6171 YZ= 13.5701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7159 YY= 6.6379 ZZ= -2.9220 XY= -24.7906 XZ= 36.6171 YZ= 13.5701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 394.3205 YYY= -46.6069 ZZZ= -23.6424 XYY= 33.1663 XXY= -46.8142 XXZ= -106.5705 XZZ= 69.4291 YZZ= -61.2646 YYZ= -26.2958 XYZ= -59.4980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16730.0242 YYYY= -4209.0025 ZZZZ= -4668.4466 XXXY= -2042.4207 XXXZ= 1642.2318 YYYX= -1295.1966 YYYZ= 382.4733 ZZZX= 389.1191 ZZZY= 391.2884 XXYY= -3619.2446 XXZZ= -4144.0153 YYZZ= -1634.1177 XXYZ= 260.6726 YYXZ= 253.8267 ZZXY= -639.8059 N-N= 5.348591907437D+03 E-N=-1.578323390490D+04 KE= 2.153111483075D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 26 15:49:31 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 15:49:32 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 15:49:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 15:50:15 2014, MaxMem= 1048576000 cpu: 344.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.72667193D+00-1.18001221D+00-5.91026840D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000943495 0.003496686 -0.003383069 2 6 0.001927356 -0.010500296 -0.009047998 3 6 -0.006298007 0.001391455 -0.000095557 4 6 0.005576499 0.002311377 -0.002999550 5 6 -0.004066520 -0.003957690 0.010206188 6 1 0.011320832 -0.007136698 0.009300136 7 1 -0.013542737 0.001132762 -0.006867316 8 1 0.003247622 -0.006485799 -0.012069760 9 1 0.008793091 0.002175690 0.022643979 10 8 -0.017337192 0.016718134 0.006121046 11 8 0.001630352 0.007510684 -0.014592526 12 8 0.000144149 -0.000340068 -0.000042380 13 1 0.002722580 0.000531193 -0.005297861 14 8 -0.001476904 -0.001057001 0.002235659 15 1 0.002233457 0.003309272 -0.001679227 16 6 -0.037448812 -0.030072817 0.047042006 17 8 0.012046874 0.020283094 -0.006282489 18 8 0.019501305 0.018558284 -0.021786441 19 6 0.002932519 -0.017576119 -0.017613685 20 1 -0.018205159 -0.004894393 -0.003975200 21 1 0.006659770 0.015748825 -0.001258186 22 1 0.006794836 -0.013739751 0.007941304 23 6 0.008259988 -0.014998343 -0.011812619 24 6 -0.001679695 0.021896032 0.013899208 25 6 0.002817925 -0.002849475 0.005567092 26 6 -0.004180396 -0.016729250 -0.002722296 27 6 -0.006658392 -0.006822558 -0.008146934 28 1 -0.011828625 0.011182998 0.006240924 29 1 -0.003738652 0.003960580 -0.018372408 30 1 0.002344075 0.019308783 0.010204738 31 1 0.011343322 0.007290681 0.010904617 32 1 0.015529980 -0.013201236 -0.011503629 33 8 -0.012688573 -0.006067644 0.001915223 34 8 -0.001263430 -0.001040620 0.008132668 35 8 0.003385646 -0.004975757 -0.003771128 36 1 0.003159538 0.002024908 0.004551501 37 8 -0.005230281 -0.004921738 0.002380383 38 1 -0.000481707 0.003801208 -0.001306688 39 6 -0.028570667 0.033872789 -0.038397734 40 8 -0.003804778 -0.013017101 0.024821553 41 8 0.018082497 -0.014394277 0.014650411 42 6 0.019517893 0.001791522 -0.005118201 43 1 -0.002592295 -0.014508698 0.013594039 44 1 -0.006387456 -0.001918992 -0.020841104 45 1 0.003534325 0.012589373 0.001942362 46 6 0.014586885 -0.001291503 -0.003521615 47 6 0.002554969 0.022458435 0.011626907 48 6 0.001604830 -0.001744697 0.009752181 49 6 0.006900571 -0.016407295 -0.005676354 50 6 0.002487126 -0.009712723 -0.019523190 51 1 -0.021653223 0.005743252 -0.000874578 52 1 -0.002663726 0.007525440 -0.014991553 53 1 -0.007343650 0.015046462 0.009921218 54 1 0.003776013 0.011558602 0.018153995 55 1 0.016489091 -0.001915089 -0.007273361 56 8 -0.001369310 -0.021002481 -0.006710133 57 8 -0.006415812 -0.004570692 0.020998971 58 1 0.000551218 -0.004940178 -0.003198318 59 8 0.004870879 0.005144510 -0.000775230 60 1 0.003999291 -0.002481331 -0.000586210 61 8 -0.000271033 -0.012268186 0.003835247 62 1 -0.002879714 0.003003995 -0.001133953 63 6 -0.004439382 0.017136037 -0.063309466 64 8 0.011752200 -0.017381755 0.016577409 65 8 0.004878180 -0.010049171 0.034056823 66 6 -0.013898839 0.015005892 0.012443433 67 1 0.010883755 -0.010146232 0.008620349 68 1 0.004837732 0.017303847 -0.007523432 69 1 -0.016207700 -0.005695144 -0.006200193 ------------------------------------------------------------------- Cartesian Forces: Max 0.063309466 RMS 0.012827452 Leave Link 716 at Wed Mar 26 15:50:15 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053722323 RMS 0.008794727 Search for a local minimum. Step number 1 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87947D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00299 0.00516 0.00571 0.00585 Eigenvalues --- 0.00674 0.00726 0.00891 0.00957 0.00971 Eigenvalues --- 0.00990 0.00991 0.01044 0.01313 0.01315 Eigenvalues --- 0.01318 0.01332 0.01338 0.01396 0.01450 Eigenvalues --- 0.01454 0.01467 0.01474 0.01510 0.01543 Eigenvalues --- 0.01580 0.01592 0.01593 0.01750 0.01805 Eigenvalues --- 0.02179 0.02258 0.02259 0.02265 0.02906 Eigenvalues --- 0.02988 0.03231 0.03240 0.04132 0.04290 Eigenvalues --- 0.04416 0.04483 0.04527 0.04683 0.04729 Eigenvalues --- 0.04766 0.04907 0.04920 0.05031 0.05090 Eigenvalues --- 0.05145 0.05202 0.05313 0.05494 0.05845 Eigenvalues --- 0.05994 0.06022 0.06342 0.06401 0.06675 Eigenvalues --- 0.06753 0.06757 0.06920 0.06941 0.06989 Eigenvalues --- 0.07162 0.07331 0.07663 0.08097 0.08155 Eigenvalues --- 0.09867 0.09930 0.09974 0.10205 0.10227 Eigenvalues --- 0.10275 0.10932 0.10952 0.10964 0.11008 Eigenvalues --- 0.11028 0.11660 0.13337 0.13536 0.15291 Eigenvalues --- 0.15341 0.15460 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16513 Eigenvalues --- 0.16671 0.17823 0.18445 0.18753 0.18830 Eigenvalues --- 0.19397 0.19469 0.19660 0.19762 0.20058 Eigenvalues --- 0.20114 0.20384 0.23900 0.24979 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25668 0.25778 0.26995 0.27025 0.27795 Eigenvalues --- 0.27859 0.27901 0.27914 0.28341 0.28347 Eigenvalues --- 0.30099 0.30259 0.30470 0.30484 0.30530 Eigenvalues --- 0.30686 0.30751 0.30838 0.30917 0.30938 Eigenvalues --- 0.30968 0.30986 0.31078 0.31214 0.31248 Eigenvalues --- 0.31536 0.31579 0.31604 0.31718 0.31770 Eigenvalues --- 0.31821 0.31859 0.31865 0.31880 0.32677 Eigenvalues --- 0.33385 0.34231 0.39261 0.39577 0.40448 Eigenvalues --- 0.40857 0.41046 0.41183 0.41203 0.41242 Eigenvalues --- 0.41399 0.42102 0.42719 0.42770 0.42917 Eigenvalues --- 0.42996 0.43414 0.43805 0.44247 0.44398 Eigenvalues --- 0.46090 0.46356 0.52312 0.53458 0.53513 Eigenvalues --- 0.53534 0.53596 0.53605 0.53625 0.53744 Eigenvalues --- 0.53883 0.53895 0.54408 0.88353 0.88750 Eigenvalues --- 0.88942 RFO step: Lambda=-8.75840859D-02 EMin= 2.93704230D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.15256886 RMS(Int)= 0.00494324 Iteration 2 RMS(Cart)= 0.01448582 RMS(Int)= 0.00009709 Iteration 3 RMS(Cart)= 0.00013304 RMS(Int)= 0.00008743 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008743 ITry= 1 IFail=0 DXMaxC= 1.07D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 -0.00659 0.00000 -0.00656 -0.00656 2.53849 R2 2.62055 -0.00320 0.00000 -0.00345 -0.00345 2.61710 R3 2.80242 0.01448 0.00000 0.02145 0.02145 2.82387 R4 2.90639 -0.00503 0.00000 -0.00920 -0.00918 2.89721 R5 2.13190 -0.02408 0.00000 -0.03882 -0.03882 2.09308 R6 2.68841 0.01178 0.00000 0.01506 0.01505 2.70346 R7 2.67954 0.00757 0.00000 0.00936 0.00936 2.68890 R8 2.91092 -0.00830 0.00000 -0.01366 -0.01368 2.89724 R9 2.12870 -0.01502 0.00000 -0.02411 -0.02411 2.10460 R10 2.66688 0.00383 0.00000 0.00465 0.00465 2.67153 R11 2.81444 0.00522 0.00000 0.00751 0.00752 2.82196 R12 2.13620 -0.01487 0.00000 -0.02411 -0.02411 2.11208 R13 2.67675 0.00188 0.00000 0.00231 0.00231 2.67906 R14 2.08380 -0.01309 0.00000 -0.01978 -0.01978 2.06402 R15 2.69900 0.00219 0.00000 0.00278 0.00278 2.70178 R16 1.83101 0.00545 0.00000 0.00557 0.00557 1.83658 R17 1.82828 0.00432 0.00000 0.00439 0.00439 1.83267 R18 2.57602 0.00774 0.00000 0.00807 0.00807 2.58409 R19 2.33424 -0.02695 0.00000 -0.01757 -0.01757 2.31668 R20 2.68793 0.01692 0.00000 0.02118 0.02118 2.70911 R21 2.11363 -0.01866 0.00000 -0.02937 -0.02937 2.08426 R22 2.11701 -0.01659 0.00000 -0.02623 -0.02623 2.09078 R23 2.11091 -0.01641 0.00000 -0.02573 -0.02573 2.08518 R24 2.90870 0.00366 0.00000 0.00502 0.00498 2.91368 R25 2.13709 -0.01689 0.00000 -0.02741 -0.02741 2.10968 R26 2.69789 0.01009 0.00000 0.01466 0.01463 2.71252 R27 2.87036 0.00924 0.00000 0.01501 0.01501 2.88536 R28 2.91189 0.00218 0.00000 0.00123 0.00131 2.91320 R29 2.14150 -0.02331 0.00000 -0.03806 -0.03806 2.10345 R30 2.69032 0.00697 0.00000 0.01023 0.01028 2.70060 R31 2.66160 0.01446 0.00000 0.01738 0.01738 2.67898 R32 2.92114 0.00923 0.00000 0.01490 0.01491 2.93605 R33 2.12564 -0.01891 0.00000 -0.03023 -0.03023 2.09541 R34 2.67772 0.00560 0.00000 0.00691 0.00691 2.68462 R35 2.91245 0.00256 0.00000 0.00506 0.00499 2.91744 R36 2.13317 -0.02128 0.00000 -0.03436 -0.03436 2.09881 R37 2.65981 0.00469 0.00000 0.00562 0.00562 2.66543 R38 2.12241 -0.01733 0.00000 -0.02758 -0.02758 2.09482 R39 2.69951 0.00897 0.00000 0.01144 0.01144 2.71095 R40 1.82838 0.00443 0.00000 0.00450 0.00450 1.83289 R41 1.83229 0.00287 0.00000 0.00294 0.00294 1.83523 R42 2.56478 -0.00996 0.00000 -0.01018 -0.01018 2.55460 R43 2.33515 -0.02234 0.00000 -0.01459 -0.01459 2.32055 R44 2.69977 0.01461 0.00000 0.01863 0.01863 2.71841 R45 2.11621 -0.01911 0.00000 -0.03017 -0.03017 2.08603 R46 2.11267 -0.02144 0.00000 -0.03369 -0.03369 2.07898 R47 2.11065 -0.01258 0.00000 -0.01972 -0.01972 2.09093 R48 2.90953 0.00203 0.00000 0.00293 0.00291 2.91244 R49 2.14466 -0.02150 0.00000 -0.03524 -0.03524 2.10942 R50 2.68245 0.00240 0.00000 0.00523 0.00523 2.68768 R51 2.86040 0.00811 0.00000 0.01300 0.01300 2.87340 R52 2.91384 -0.00131 0.00000 -0.00501 -0.00499 2.90885 R53 2.12774 -0.01785 0.00000 -0.02863 -0.02863 2.09911 R54 2.69404 0.00948 0.00000 0.01287 0.01290 2.70694 R55 2.63732 -0.00148 0.00000 -0.00171 -0.00171 2.63561 R56 2.91139 0.00985 0.00000 0.01573 0.01573 2.92712 R57 2.12832 -0.01684 0.00000 -0.02703 -0.02703 2.10129 R58 2.68018 0.00884 0.00000 0.01094 0.01094 2.69111 R59 2.92172 0.00975 0.00000 0.01735 0.01733 2.93904 R60 2.13022 -0.01902 0.00000 -0.03059 -0.03059 2.09963 R61 2.67162 0.00862 0.00000 0.01053 0.01053 2.68215 R62 2.12305 -0.02184 0.00000 -0.03481 -0.03481 2.08824 R63 1.83093 0.00202 0.00000 0.00207 0.00207 1.83299 R64 1.82362 0.00389 0.00000 0.00392 0.00392 1.82754 R65 1.82965 0.00313 0.00000 0.00319 0.00319 1.83285 R66 2.56459 0.00166 0.00000 0.00170 0.00170 2.56628 R67 2.33701 -0.02802 0.00000 -0.01838 -0.01838 2.31864 R68 2.69695 0.01679 0.00000 0.02132 0.02132 2.71827 R69 2.11575 -0.01662 0.00000 -0.02622 -0.02622 2.08952 R70 2.11173 -0.01902 0.00000 -0.02986 -0.02986 2.08188 R71 2.11102 -0.01753 0.00000 -0.02749 -0.02749 2.08354 A1 2.17339 -0.00757 0.00000 -0.01529 -0.01533 2.15806 A2 2.10684 -0.01719 0.00000 -0.03198 -0.03197 2.07487 A3 2.00244 0.02475 0.00000 0.04713 0.04714 2.04958 A4 1.95409 0.00172 0.00000 -0.00716 -0.00759 1.94650 A5 2.00815 -0.00868 0.00000 -0.01737 -0.01735 1.99080 A6 1.88701 -0.01032 0.00000 -0.01926 -0.01942 1.86760 A7 1.83327 -0.00017 0.00000 -0.00095 -0.00105 1.83223 A8 1.96572 -0.00421 0.00000 -0.01938 -0.01993 1.94579 A9 1.81255 0.02312 0.00000 0.06880 0.06890 1.88145 A10 1.91953 0.00296 0.00000 0.00399 0.00394 1.92347 A11 1.88569 0.00187 0.00000 0.00255 0.00260 1.88829 A12 1.96036 -0.00570 0.00000 -0.00974 -0.00978 1.95058 A13 1.92542 -0.00595 0.00000 -0.01629 -0.01629 1.90914 A14 1.85603 0.00447 0.00000 0.01129 0.01136 1.86739 A15 1.91714 0.00219 0.00000 0.00775 0.00779 1.92493 A16 1.90996 -0.00150 0.00000 -0.00218 -0.00224 1.90772 A17 1.89586 -0.00270 0.00000 -0.01033 -0.01035 1.88551 A18 1.93642 0.00205 0.00000 0.00418 0.00425 1.94066 A19 1.91637 0.00293 0.00000 0.00633 0.00635 1.92271 A20 1.89193 -0.00078 0.00000 0.00095 0.00093 1.89285 A21 1.91335 0.00005 0.00000 0.00121 0.00120 1.91455 A22 2.12312 0.00492 0.00000 0.00831 0.00827 2.13140 A23 2.11719 -0.00781 0.00000 -0.01792 -0.01792 2.09927 A24 2.04286 0.00288 0.00000 0.00957 0.00957 2.05243 A25 2.05427 0.00698 0.00000 0.01277 0.01270 2.06698 A26 2.02108 0.01090 0.00000 0.02057 0.02057 2.04165 A27 1.88201 0.00438 0.00000 0.01127 0.01127 1.89328 A28 1.85247 0.00041 0.00000 0.00106 0.00106 1.85353 A29 2.18905 0.01450 0.00000 0.02734 0.02734 2.21639 A30 2.14030 -0.03264 0.00000 -0.06159 -0.06160 2.07870 A31 1.95382 0.01814 0.00000 0.03422 0.03421 1.98804 A32 2.10693 0.05372 0.00000 0.10136 0.10136 2.20829 A33 1.93084 0.00477 0.00000 0.01286 0.01273 1.94358 A34 1.80145 0.00365 0.00000 0.00827 0.00821 1.80966 A35 1.92328 0.00617 0.00000 0.01653 0.01640 1.93969 A36 1.93551 -0.00564 0.00000 -0.01574 -0.01580 1.91970 A37 1.93559 -0.00246 0.00000 -0.00431 -0.00449 1.93111 A38 1.93320 -0.00597 0.00000 -0.01651 -0.01658 1.91662 A39 1.88513 -0.00301 0.00000 -0.01176 -0.01172 1.87341 A40 1.97564 -0.00191 0.00000 -0.00418 -0.00422 1.97142 A41 1.93988 0.00353 0.00000 0.00895 0.00893 1.94881 A42 1.87150 0.00224 0.00000 0.00941 0.00938 1.88089 A43 1.91011 -0.00133 0.00000 -0.00428 -0.00426 1.90584 A44 1.87983 0.00044 0.00000 0.00183 0.00185 1.88168 A45 1.92805 -0.00110 0.00000 -0.01482 -0.01503 1.91302 A46 1.97699 -0.01069 0.00000 -0.02102 -0.02123 1.95577 A47 2.01914 -0.00091 0.00000 0.00421 0.00415 2.02329 A48 1.91095 0.00131 0.00000 0.00038 0.00000 1.91096 A49 1.80639 -0.00368 0.00000 -0.01229 -0.01233 1.79405 A50 1.81105 0.01653 0.00000 0.04708 0.04707 1.85812 A51 1.92593 0.00335 0.00000 0.00817 0.00821 1.93414 A52 1.89585 -0.00197 0.00000 -0.00603 -0.00606 1.88979 A53 1.93077 -0.00057 0.00000 0.00098 0.00076 1.93153 A54 1.91062 -0.00404 0.00000 -0.01526 -0.01526 1.89536 A55 1.85878 0.00397 0.00000 0.01713 0.01703 1.87582 A56 1.94191 -0.00065 0.00000 -0.00475 -0.00466 1.93725 A57 1.93587 0.00393 0.00000 0.00873 0.00874 1.94461 A58 1.89494 -0.00434 0.00000 -0.01771 -0.01769 1.87725 A59 1.93270 0.00264 0.00000 0.01199 0.01202 1.94472 A60 1.90936 -0.00047 0.00000 -0.00041 -0.00040 1.90897 A61 1.95586 -0.00442 0.00000 -0.01119 -0.01126 1.94461 A62 1.83128 0.00242 0.00000 0.00784 0.00789 1.83917 A63 1.92268 0.00444 0.00000 0.00842 0.00846 1.93114 A64 1.87352 0.00233 0.00000 0.00928 0.00929 1.88281 A65 1.93780 -0.00360 0.00000 -0.01148 -0.01150 1.92630 A66 1.89221 -0.00516 0.00000 -0.00856 -0.00862 1.88358 A67 1.91578 -0.00083 0.00000 -0.00210 -0.00208 1.91369 A68 1.92093 0.00285 0.00000 0.00475 0.00477 1.92571 A69 1.98390 0.00902 0.00000 0.02232 0.02245 2.00635 A70 2.07069 0.02534 0.00000 0.04782 0.04782 2.11850 A71 1.87399 -0.00477 0.00000 -0.01227 -0.01227 1.86172 A72 1.88936 -0.00488 0.00000 -0.01255 -0.01255 1.87682 A73 2.12595 -0.00873 0.00000 -0.01643 -0.01643 2.10952 A74 2.18095 -0.01359 0.00000 -0.02562 -0.02562 2.15532 A75 1.97463 0.02232 0.00000 0.04219 0.04219 2.01681 A76 2.06699 0.02314 0.00000 0.04366 0.04366 2.11065 A77 1.80734 0.00728 0.00000 0.01819 0.01809 1.82544 A78 1.94043 0.00450 0.00000 0.01194 0.01184 1.95227 A79 1.90726 0.00345 0.00000 0.00909 0.00900 1.91626 A80 1.92373 -0.00588 0.00000 -0.01547 -0.01558 1.90815 A81 1.93785 -0.00600 0.00000 -0.01624 -0.01632 1.92152 A82 1.94298 -0.00262 0.00000 -0.00577 -0.00587 1.93711 A83 1.87136 0.00025 0.00000 -0.00557 -0.00565 1.86570 A84 1.95587 -0.00224 0.00000 -0.00338 -0.00350 1.95237 A85 1.96201 -0.00096 0.00000 0.00283 0.00262 1.96463 A86 1.88970 -0.00145 0.00000 -0.00143 -0.00135 1.88835 A87 1.86245 -0.00537 0.00000 -0.02185 -0.02181 1.84064 A88 1.91804 0.00926 0.00000 0.02715 0.02713 1.94517 A89 1.93543 0.00311 0.00000 -0.00093 -0.00118 1.93425 A90 2.00003 -0.01279 0.00000 -0.02744 -0.02741 1.97262 A91 1.95932 -0.00661 0.00000 -0.01146 -0.01130 1.94802 A92 1.89074 0.00173 0.00000 0.00439 0.00426 1.89499 A93 1.87361 -0.00448 0.00000 -0.01642 -0.01669 1.85692 A94 1.79582 0.02041 0.00000 0.05554 0.05555 1.85137 A95 1.95930 0.00448 0.00000 0.01036 0.01033 1.96964 A96 1.88676 -0.00192 0.00000 -0.00565 -0.00562 1.88114 A97 1.85918 -0.00414 0.00000 -0.01040 -0.01050 1.84868 A98 1.90637 -0.00401 0.00000 -0.01143 -0.01143 1.89494 A99 1.92297 0.00409 0.00000 0.01323 0.01331 1.93628 A100 1.92875 0.00149 0.00000 0.00383 0.00382 1.93256 A101 1.95490 0.00148 0.00000 0.00409 0.00404 1.95894 A102 1.91003 -0.00155 0.00000 -0.01214 -0.01210 1.89793 A103 1.92444 -0.00031 0.00000 0.00612 0.00606 1.93050 A104 1.90320 -0.00088 0.00000 -0.00105 -0.00103 1.90216 A105 1.94059 0.00128 0.00000 0.00382 0.00376 1.94436 A106 1.82602 -0.00020 0.00000 -0.00169 -0.00167 1.82434 A107 1.91005 -0.00124 0.00000 -0.00870 -0.00861 1.90144 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0.79437 D129 0.75007 0.00015 0.00000 -0.00193 -0.00195 0.74811 D130 -1.31029 0.00209 0.00000 0.00782 0.00787 -1.30241 D131 2.94481 0.00427 0.00000 0.01992 0.01997 2.96478 D132 1.69322 0.00112 0.00000 0.00433 0.00446 1.69767 D133 -1.45242 0.00228 0.00000 0.01182 0.01186 -1.44056 D134 -2.54320 -0.00243 0.00000 -0.01439 -0.01424 -2.55744 D135 0.59435 -0.00127 0.00000 -0.00690 -0.00684 0.58751 D136 -0.49803 -0.00232 0.00000 -0.01413 -0.01428 -0.51231 D137 2.63952 -0.00116 0.00000 -0.00663 -0.00687 2.63265 D138 1.21568 -0.00299 0.00000 -0.01279 -0.01279 1.20290 D139 -0.88817 0.00050 0.00000 -0.00121 -0.00115 -0.88933 D140 -2.96129 0.00197 0.00000 0.00280 0.00280 -2.95849 D141 -0.93142 0.00187 0.00000 0.00275 0.00263 -0.92879 D142 -3.03528 0.00536 0.00000 0.01433 0.01426 -3.02101 D143 1.17479 0.00683 0.00000 0.01834 0.01821 1.19300 D144 -2.97178 -0.01104 0.00000 -0.04216 -0.04218 -3.01396 D145 1.20754 -0.00755 0.00000 -0.03057 -0.03054 1.17700 D146 -0.86557 -0.00608 0.00000 -0.02657 -0.02660 -0.89217 D147 0.30417 0.00006 0.00000 0.00043 0.00051 0.30468 D148 -1.86681 0.00378 0.00000 0.01782 0.01796 -1.84886 D149 2.43611 -0.00126 0.00000 0.00899 0.00857 2.44469 D150 1.11304 -0.00241 0.00000 -0.00398 -0.00403 1.10902 D151 -3.03888 -0.00571 0.00000 -0.02346 -0.02329 -3.06218 D152 -1.04614 0.00355 0.00000 -0.00025 -0.00037 -1.04651 D153 0.44232 0.00286 0.00000 0.00926 0.00929 0.45161 D154 2.55512 0.00165 0.00000 0.00231 0.00237 2.55749 D155 -1.72862 0.00036 0.00000 -0.00321 -0.00317 -1.73178 D156 2.53480 0.00061 0.00000 0.00108 0.00107 2.53586 D157 -1.63559 -0.00059 0.00000 -0.00587 -0.00585 -1.64144 D158 0.36386 -0.00189 0.00000 -0.01138 -0.01139 0.35248 D159 -1.62665 0.00247 0.00000 0.00687 0.00679 -1.61986 D160 0.48615 0.00126 0.00000 -0.00008 -0.00013 0.48602 D161 2.48560 -0.00003 0.00000 -0.00560 -0.00566 2.47994 D162 2.76489 -0.00293 0.00000 -0.00750 -0.00748 2.75741 D163 -1.38892 0.00231 0.00000 0.00630 0.00625 -1.38268 D164 0.71945 0.00094 0.00000 0.00317 0.00320 0.72265 D165 -1.54713 0.00248 0.00000 0.00366 0.00373 -1.54339 D166 0.50876 0.00197 0.00000 -0.00067 -0.00063 0.50813 D167 2.61133 -0.00033 0.00000 -0.00647 -0.00644 2.60489 D168 2.61931 0.00407 0.00000 0.01701 0.01705 2.63636 D169 -1.60799 0.00357 0.00000 0.01268 0.01268 -1.59530 D170 0.49458 0.00126 0.00000 0.00688 0.00687 0.50146 D171 0.61479 0.00411 0.00000 0.01753 0.01757 0.63236 D172 2.67067 0.00361 0.00000 0.01320 0.01321 2.68388 D173 -1.50994 0.00131 0.00000 0.00740 0.00740 -1.50254 D174 1.15886 0.00303 0.00000 0.01734 0.01734 1.17619 D175 -1.02028 0.00043 0.00000 0.00485 0.00485 -1.01543 D176 -3.07226 0.00095 0.00000 0.00516 0.00516 -3.06709 D177 -0.08075 -0.00082 0.00000 -0.00419 -0.00405 -0.08480 D178 3.06458 -0.00179 0.00000 -0.01093 -0.01107 3.05352 D179 -2.90311 0.00086 0.00000 0.00482 0.00484 -2.89827 D180 -0.82554 -0.00081 0.00000 -0.00076 -0.00081 -0.82636 D181 1.31175 0.00191 0.00000 0.00836 0.00839 1.32013 Item Value Threshold Converged? Maximum Force 0.053722 0.000450 NO RMS Force 0.008795 0.000300 NO Maximum Displacement 1.072541 0.001800 NO RMS Displacement 0.163561 0.001200 NO Predicted change in Energy=-4.357985D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 15:50:15 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.582017 -0.526736 1.298473 2 6 0 -3.324789 0.208630 -0.632764 3 6 0 -3.518968 1.637296 -0.111499 4 6 0 -3.414253 1.661802 1.417879 5 6 0 -4.275792 0.584053 1.989021 6 1 0 -4.531646 1.984701 -0.418304 7 1 0 -2.345402 1.487673 1.694310 8 1 0 -4.669099 0.731711 2.997230 9 1 0 -3.562764 0.133896 -1.711920 10 8 0 -4.164498 -0.762058 -0.000863 11 8 0 -1.972793 -0.149623 -0.371195 12 8 0 -2.528287 2.515373 -0.607601 13 1 0 -2.410824 2.342495 -1.556739 14 8 0 -3.846467 2.906432 1.941281 15 1 0 -3.319661 3.586105 1.492898 16 6 0 -5.462166 -1.552820 1.935269 17 8 0 -5.844810 -2.752995 1.403234 18 8 0 -5.924071 -1.333442 3.049462 19 6 0 -5.399029 -3.317580 0.163179 20 1 0 -4.300354 -3.410624 0.136105 21 1 0 -5.864069 -4.321415 0.150411 22 1 0 -5.760710 -2.726856 -0.695769 23 6 0 -0.243563 -0.496394 -2.063962 24 6 0 0.813418 -0.284973 0.097459 25 6 0 0.619019 -1.810355 0.206785 26 6 0 -0.769220 -2.231362 -0.349536 27 6 0 -1.381444 -1.124114 -1.234199 28 1 0 0.269456 -1.326326 -2.606513 29 1 0 0.670733 -2.091609 1.278120 30 1 0 -0.622309 -3.149365 -0.957163 31 1 0 -2.145638 -1.552312 -1.913536 32 1 0 0.041521 0.234688 0.708287 33 8 0 0.737112 0.170193 -1.255061 34 8 0 2.026574 0.224628 0.625002 35 8 0 1.607293 -2.497171 -0.548080 36 1 0 2.269235 -2.816045 0.085086 37 8 0 -1.647945 -2.606322 0.688115 38 1 0 -2.028210 -1.792751 1.057785 39 6 0 -0.776403 0.512739 -3.078388 40 8 0 -0.030223 0.887355 -4.141562 41 8 0 -1.908193 0.986925 -3.032095 42 6 0 1.309216 0.392570 -4.315999 43 1 0 1.749199 1.047424 -5.088097 44 1 0 1.899256 0.472973 -3.390952 45 1 0 1.278413 -0.652972 -4.676801 46 6 0 4.082207 1.227164 -0.173833 47 6 0 4.371959 1.276324 2.229467 48 6 0 4.959604 -0.124997 1.983694 49 6 0 4.112490 -0.968204 0.998455 50 6 0 3.290968 -0.081112 0.020167 51 1 0 5.126830 0.938020 -0.440647 52 1 0 4.996782 -0.653843 2.961132 53 1 0 4.793006 -1.620422 0.410239 54 1 0 3.150815 -0.587233 -0.952116 55 1 0 3.422153 1.211429 2.801778 56 8 0 4.126451 2.001141 1.018566 57 8 0 5.234149 2.069465 2.986278 58 1 0 6.038116 2.188949 2.456921 59 8 0 6.272692 0.085842 1.474440 60 1 0 6.787247 -0.717227 1.634369 61 8 0 3.276252 -1.871487 1.705059 62 1 0 2.620259 -1.338106 2.180332 63 6 0 3.575422 2.046596 -1.350154 64 8 0 2.711632 3.092994 -1.294176 65 8 0 3.967686 1.752478 -2.474912 66 6 0 2.049468 3.539601 -0.097844 67 1 0 1.255765 4.213674 -0.469726 68 1 0 1.606895 2.694599 0.453340 69 1 0 2.751489 4.093616 0.547039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1466080 0.0569100 0.0536709 Leave Link 202 at Wed Mar 26 15:50:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5285.7678243950 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 15:50:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.06D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 622 623 623 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 15:50:17 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 15:50:17 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.017767 0.025147 0.013548 Rot= 0.999997 -0.000555 0.001751 0.001639 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.08729056416 Leave Link 401 at Wed Mar 26 15:50:20 2014, MaxMem= 1048576000 cpu: 27.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.06284423299 DIIS: error= 6.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.06284423299 IErMin= 1 ErrMin= 6.19D-03 ErrMax= 6.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-02 BMatP= 4.74D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.366 Goal= None Shift= 0.000 GapD= 1.366 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.68D-04 MaxDP=3.07D-02 OVMax= 4.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.67D-04 CP: 9.98D-01 E= -2172.14546742995 Delta-E= -0.082623196963 Rises=F Damp=F DIIS: error= 9.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.14546742995 IErMin= 2 ErrMin= 9.64D-04 ErrMax= 9.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 4.74D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.64D-03 Coeff-Com: -0.138D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.137D-01 0.101D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=9.23D-03 DE=-8.26D-02 OVMax= 1.04D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.35D-04 CP: 9.97D-01 1.05D+00 E= -2172.14433488130 Delta-E= 0.001132548653 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.14546742995 IErMin= 2 ErrMin= 9.64D-04 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 Coeff-Com: -0.433D-01 0.636D+00 0.407D+00 Coeff-En: 0.000D+00 0.626D+00 0.374D+00 Coeff: -0.866D-02 0.628D+00 0.381D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.71D-05 MaxDP=6.34D-03 DE= 1.13D-03 OVMax= 1.18D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.62D-05 CP: 9.98D-01 1.07D+00 4.21D-01 E= -2172.14717683643 Delta-E= -0.002841955135 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.14717683643 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: -0.228D-01 0.276D+00 0.216D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.227D-01 0.276D+00 0.215D+00 0.532D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=2.09D-03 DE=-2.84D-03 OVMax= 4.03D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.63D-05 CP: 9.98D-01 1.07D+00 4.58D-01 6.13D-01 E= -2172.14725593038 Delta-E= -0.000079093945 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.14725593038 IErMin= 5 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.713D-02 0.690D-01 0.703D-01 0.357D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.228D+00 0.772D+00 Coeff: -0.712D-02 0.689D-01 0.702D-01 0.357D+00 0.511D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=9.76D-04 DE=-7.91D-05 OVMax= 1.31D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.14722758787 Delta-E= 0.000028342512 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.14722758787 IErMin= 1 ErrMin= 8.67D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-06 BMatP= 6.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=9.76D-04 DE= 2.83D-05 OVMax= 5.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -2172.14722938963 Delta-E= -0.000001801761 Rises=F Damp=F DIIS: error= 6.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.14722938963 IErMin= 2 ErrMin= 6.41D-05 ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 6.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D+00 0.538D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=5.73D-04 DE=-1.80D-06 OVMax= 6.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.06D-06 CP: 1.00D+00 9.76D-01 E= -2172.14723197252 Delta-E= -0.000002582895 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.14723197252 IErMin= 3 ErrMin= 4.70D-05 ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-01 0.381D+00 0.572D+00 Coeff: 0.470D-01 0.381D+00 0.572D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=3.29D-04 DE=-2.58D-06 OVMax= 4.99D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 9.93D-01 6.02D-01 E= -2172.14723336139 Delta-E= -0.000001388868 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.14723336139 IErMin= 4 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.217D+00 0.387D+00 0.398D+00 Coeff: -0.250D-02 0.217D+00 0.387D+00 0.398D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.03D-07 MaxDP=8.24D-05 DE=-1.39D-06 OVMax= 1.69D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 9.94D-01 6.32D-01 4.06D-01 E= -2172.14723360225 Delta-E= -0.000000240864 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.14723360225 IErMin= 5 ErrMin= 2.44D-06 ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.114D+00 0.207D+00 0.233D+00 0.449D+00 Coeff: -0.309D-02 0.114D+00 0.207D+00 0.233D+00 0.449D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=9.88D-06 DE=-2.41D-07 OVMax= 1.39D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.15D-08 CP: 1.00D+00 9.94D-01 6.31D-01 4.20D-01 6.40D-01 E= -2172.14723360734 Delta-E= -0.000000005086 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.14723360734 IErMin= 6 ErrMin= 3.47D-07 ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 6.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.310D-01 0.569D-01 0.670D-01 0.177D+00 0.670D+00 Coeff: -0.105D-02 0.310D-01 0.569D-01 0.670D-01 0.177D+00 0.670D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.48D-06 DE=-5.09D-09 OVMax= 3.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.94D-01 6.31D-01 4.22D-01 6.59D-01 CP: 9.27D-01 E= -2172.14723360739 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.14723360739 IErMin= 7 ErrMin= 9.01D-08 ErrMax= 9.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.534D-02 0.101D-01 0.129D-01 0.508D-01 0.365D+00 Coeff-Com: 0.556D+00 Coeff: -0.264D-03 0.534D-02 0.101D-01 0.129D-01 0.508D-01 0.365D+00 Coeff: 0.556D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=8.92D-07 DE=-4.46D-11 OVMax= 1.94D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.30D-09 CP: 1.00D+00 9.94D-01 6.31D-01 4.23D-01 6.66D-01 CP: 9.72D-01 7.32D-01 E= -2172.14723360758 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.14723360758 IErMin= 8 ErrMin= 5.79D-08 ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-12 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-04-0.333D-02-0.590D-02-0.631D-02-0.501D-02 0.972D-01 Coeff-Com: 0.386D+00 0.538D+00 Coeff: 0.560D-04-0.333D-02-0.590D-02-0.631D-02-0.501D-02 0.972D-01 Coeff: 0.386D+00 0.538D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=5.33D-07 DE=-1.97D-10 OVMax= 8.22D-07 SCF Done: E(RB3LYP) = -2172.14723361 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0089 KE= 2.153022270665D+03 PE=-1.565808182286D+04 EE= 6.047144494193D+03 Leave Link 502 at Wed Mar 26 15:52:44 2014, MaxMem= 1048576000 cpu: 1145.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 15:52:45 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 15:52:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 15:53:26 2014, MaxMem= 1048576000 cpu: 328.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.48238910D+00-1.50455354D+00-9.14173380D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002606288 0.001804478 -0.005813037 2 6 0.002974123 -0.007972679 -0.001493588 3 6 -0.002111582 0.002837211 -0.001906413 4 6 0.002446089 0.000934822 -0.002284761 5 6 -0.000994559 0.000556912 0.006743152 6 1 0.005303729 -0.004624283 0.005562872 7 1 -0.007392572 0.000420839 -0.003541343 8 1 0.001661797 -0.003901217 -0.006208021 9 1 0.005031276 -0.000285247 0.011587717 10 8 -0.008271160 0.001641651 0.000669410 11 8 -0.004127547 -0.000102151 -0.007367316 12 8 -0.001045952 0.001486509 0.000938619 13 1 0.001109008 -0.000298119 -0.002102888 14 8 -0.000850662 0.000326266 0.001246737 15 1 0.001251459 0.001239663 -0.000939624 16 6 -0.023578560 -0.015111113 0.027987518 17 8 0.009322263 0.013350536 -0.004306441 18 8 0.010353680 0.003359404 -0.015168668 19 6 0.001447794 -0.003294188 -0.004323039 20 1 -0.006123712 0.001194220 -0.000882789 21 1 0.004759300 0.008110471 -0.001647195 22 1 0.003373876 -0.003941559 0.004325344 23 6 0.006374582 -0.008353406 -0.003497184 24 6 0.001884976 0.010711016 0.006160646 25 6 0.003462333 -0.000274840 0.000345019 26 6 -0.004380053 -0.008072334 0.001905118 27 6 -0.002101577 -0.002147357 -0.004917730 28 1 -0.006308585 0.005977253 0.003513784 29 1 -0.003244000 0.001463032 -0.008708940 30 1 0.002322721 0.010393943 0.004781868 31 1 0.006044593 0.002907294 0.005651192 32 1 0.007655468 -0.006084771 -0.006718479 33 8 -0.006076844 -0.002430095 0.001551481 34 8 -0.003460476 -0.001917879 0.003658112 35 8 0.001667247 -0.002989521 -0.001678753 36 1 0.003413942 0.002731266 0.002448498 37 8 -0.003849150 -0.002991420 0.001437714 38 1 -0.000997786 0.002114738 -0.001690167 39 6 -0.014597122 0.019526002 -0.023006855 40 8 -0.001594789 -0.007597433 0.016568974 41 8 0.013215460 -0.007184628 0.005539186 42 6 0.008932114 -0.000355414 -0.003821437 43 1 -0.002241627 -0.006814653 0.006235313 44 1 -0.003027244 0.000259232 -0.006367156 45 1 0.001457618 0.006817020 0.001435060 46 6 0.008070133 0.000711649 0.003362003 47 6 0.000618465 0.012830418 0.005582462 48 6 0.000725119 -0.001780299 0.004451197 49 6 0.001888636 -0.007996712 -0.003553248 50 6 0.000367104 -0.004548213 -0.010160761 51 1 -0.012477441 0.002472180 -0.002135681 52 1 -0.001038923 0.004248159 -0.007713150 53 1 -0.003981356 0.008560149 0.005263812 54 1 0.000712001 0.004304284 0.008983662 55 1 0.008325715 -0.000976769 -0.004271611 56 8 -0.002894688 -0.008101672 -0.002107747 57 8 -0.006839018 -0.002866665 0.007619858 58 1 0.002066404 -0.003170814 -0.001648753 59 8 0.002024015 0.002328765 -0.000572323 60 1 0.001912179 -0.000988272 -0.000342986 61 8 -0.000292604 -0.007374511 0.002037628 62 1 -0.002276794 0.001905440 -0.001202583 63 6 -0.004153534 0.013525406 -0.036424542 64 8 0.008862675 -0.012232437 0.010082195 65 8 -0.002314583 -0.005014230 0.018524944 66 6 -0.004531785 0.003449929 0.004393850 67 1 0.005808293 -0.005505180 0.004629658 68 1 0.003100748 0.006509522 -0.003280573 69 1 -0.005376937 -0.003709593 -0.003418820 ------------------------------------------------------------------- Cartesian Forces: Max 0.036424542 RMS 0.006965652 Leave Link 716 at Wed Mar 26 15:53:26 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030249354 RMS 0.004563556 Search for a local minimum. Step number 2 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45636D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.13D-02 DEPred=-4.36D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0697D+00 Trust test= 7.19D-01 RLast= 3.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00299 0.00521 0.00578 0.00586 Eigenvalues --- 0.00680 0.00729 0.00911 0.00978 0.00986 Eigenvalues --- 0.00992 0.00995 0.01051 0.01313 0.01316 Eigenvalues --- 0.01317 0.01333 0.01365 0.01396 0.01450 Eigenvalues --- 0.01459 0.01466 0.01474 0.01510 0.01543 Eigenvalues --- 0.01580 0.01591 0.01592 0.01749 0.01790 Eigenvalues --- 0.02179 0.02251 0.02259 0.02277 0.02878 Eigenvalues --- 0.03024 0.03190 0.03252 0.04170 0.04285 Eigenvalues --- 0.04432 0.04460 0.04481 0.04670 0.04718 Eigenvalues --- 0.04768 0.04933 0.04975 0.05059 0.05118 Eigenvalues --- 0.05234 0.05277 0.05359 0.05545 0.05884 Eigenvalues --- 0.06005 0.06033 0.06332 0.06398 0.06721 Eigenvalues --- 0.06730 0.06752 0.06881 0.06991 0.07061 Eigenvalues --- 0.07182 0.07361 0.07625 0.08102 0.08109 Eigenvalues --- 0.09560 0.09738 0.09761 0.10061 0.10074 Eigenvalues --- 0.10125 0.10811 0.10853 0.10882 0.10988 Eigenvalues --- 0.11035 0.11606 0.13404 0.13541 0.14992 Eigenvalues --- 0.15344 0.15489 0.15774 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.16536 Eigenvalues --- 0.16778 0.17864 0.18074 0.18628 0.18780 Eigenvalues --- 0.19307 0.19658 0.19759 0.19869 0.20007 Eigenvalues --- 0.20195 0.20538 0.21664 0.23923 0.24982 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25722 Eigenvalues --- 0.25834 0.26946 0.27018 0.27692 0.27829 Eigenvalues --- 0.27855 0.27897 0.28304 0.28338 0.28567 Eigenvalues --- 0.30146 0.30332 0.30472 0.30506 0.30569 Eigenvalues --- 0.30710 0.30800 0.30877 0.30926 0.30954 Eigenvalues --- 0.30980 0.31045 0.31157 0.31237 0.31437 Eigenvalues --- 0.31551 0.31594 0.31655 0.31742 0.31800 Eigenvalues --- 0.31843 0.31863 0.31874 0.32668 0.33352 Eigenvalues --- 0.34123 0.38700 0.39506 0.40443 0.40505 Eigenvalues --- 0.41012 0.41101 0.41175 0.41241 0.41313 Eigenvalues --- 0.41935 0.42595 0.42688 0.42903 0.42994 Eigenvalues --- 0.43373 0.43704 0.43811 0.44385 0.46079 Eigenvalues --- 0.46327 0.49700 0.53067 0.53421 0.53467 Eigenvalues --- 0.53580 0.53604 0.53610 0.53740 0.53869 Eigenvalues --- 0.53890 0.54400 0.67849 0.86795 0.88573 Eigenvalues --- 0.88849 RFO step: Lambda=-4.11506408D-02 EMin= 2.94605578D-03 Quartic linear search produced a step of 0.31014. Iteration 1 RMS(Cart)= 0.19785733 RMS(Int)= 0.00572997 Iteration 2 RMS(Cart)= 0.01377439 RMS(Int)= 0.00024492 Iteration 3 RMS(Cart)= 0.00007953 RMS(Int)= 0.00024344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024344 ITry= 1 IFail=0 DXMaxC= 8.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53849 -0.00301 -0.00203 -0.00711 -0.00932 2.52917 R2 2.61710 -0.00252 -0.00107 -0.00654 -0.00769 2.60941 R3 2.82387 0.00030 0.00665 0.00536 0.01201 2.83589 R4 2.89721 0.00178 -0.00285 0.00401 0.00135 2.89855 R5 2.09308 -0.01235 -0.01204 -0.05168 -0.06372 2.02936 R6 2.70346 -0.00089 0.00467 0.00027 0.00504 2.70850 R7 2.68890 -0.00330 0.00290 -0.00674 -0.00384 2.68506 R8 2.89724 -0.00319 -0.00424 -0.01518 -0.01935 2.87789 R9 2.10460 -0.00780 -0.00748 -0.03242 -0.03989 2.06470 R10 2.67153 0.00119 0.00144 0.00406 0.00550 2.67703 R11 2.82196 0.00200 0.00233 0.00876 0.01097 2.83293 R12 2.11208 -0.00801 -0.00748 -0.03348 -0.04096 2.07112 R13 2.67906 0.00137 0.00072 0.00407 0.00479 2.68385 R14 2.06402 -0.00686 -0.00613 -0.02667 -0.03280 2.03122 R15 2.70178 0.00028 0.00086 0.00134 0.00220 2.70398 R16 1.83658 0.00224 0.00173 0.00601 0.00774 1.84432 R17 1.83267 0.00198 0.00136 0.00518 0.00654 1.83922 R18 2.58409 -0.01445 0.00250 -0.02995 -0.02745 2.55664 R19 2.31668 -0.01709 -0.00545 -0.02665 -0.03210 2.28458 R20 2.70911 0.00244 0.00657 0.01100 0.01757 2.72669 R21 2.08426 -0.00618 -0.00911 -0.02730 -0.03641 2.04785 R22 2.09078 -0.00934 -0.00813 -0.03774 -0.04587 2.04491 R23 2.08518 -0.00658 -0.00798 -0.02787 -0.03585 2.04933 R24 2.91368 0.00335 0.00154 0.00989 0.01127 2.92495 R25 2.10968 -0.00905 -0.00850 -0.03789 -0.04639 2.06329 R26 2.71252 -0.00247 0.00454 -0.00248 0.00205 2.71456 R27 2.88536 0.00458 0.00465 0.01943 0.02408 2.90944 R28 2.91320 -0.00227 0.00041 -0.01158 -0.01109 2.90211 R29 2.10345 -0.01184 -0.01180 -0.05028 -0.06208 2.04137 R30 2.70060 -0.00292 0.00319 -0.00375 -0.00043 2.70017 R31 2.67898 -0.00567 0.00539 -0.01084 -0.00545 2.67353 R32 2.93605 0.00325 0.00462 0.01642 0.02110 2.95715 R33 2.09541 -0.00894 -0.00938 -0.03754 -0.04691 2.04850 R34 2.68462 0.00325 0.00214 0.01001 0.01215 2.69677 R35 2.91744 0.00081 0.00155 0.00607 0.00754 2.92497 R36 2.09881 -0.01090 -0.01066 -0.04570 -0.05636 2.04245 R37 2.66543 0.00307 0.00174 0.00902 0.01076 2.67619 R38 2.09482 -0.00875 -0.00855 -0.03622 -0.04477 2.05005 R39 2.71095 0.00003 0.00355 0.00247 0.00602 2.71697 R40 1.83289 0.00303 0.00140 0.00744 0.00884 1.84173 R41 1.83523 0.00152 0.00091 0.00390 0.00481 1.84004 R42 2.55460 -0.01124 -0.00316 -0.02633 -0.02948 2.52512 R43 2.32055 -0.01475 -0.00453 -0.02291 -0.02744 2.29311 R44 2.71841 0.00511 0.00578 0.01788 0.02366 2.74206 R45 2.08603 -0.00930 -0.00936 -0.03836 -0.04771 2.03832 R46 2.07898 -0.00696 -0.01045 -0.03083 -0.04128 2.03769 R47 2.09093 -0.00695 -0.00611 -0.02789 -0.03400 2.05693 R48 2.91244 -0.00367 0.00090 -0.01340 -0.01262 2.89981 R49 2.10942 -0.01181 -0.01093 -0.04980 -0.06072 2.04870 R50 2.68768 0.00037 0.00162 0.00476 0.00635 2.69402 R51 2.87340 0.00219 0.00403 0.01035 0.01438 2.88778 R52 2.90885 0.00074 -0.00155 -0.00106 -0.00254 2.90631 R53 2.09911 -0.00926 -0.00888 -0.03846 -0.04734 2.05177 R54 2.70694 0.00182 0.00400 0.00890 0.01296 2.71990 R55 2.63561 -0.00314 -0.00053 -0.00807 -0.00860 2.62701 R56 2.92712 0.00419 0.00488 0.01703 0.02199 2.94911 R57 2.10129 -0.00884 -0.00838 -0.03666 -0.04504 2.05625 R58 2.69111 0.00415 0.00339 0.01328 0.01668 2.70779 R59 2.93904 0.00090 0.00537 0.00676 0.01209 2.95113 R60 2.09963 -0.01025 -0.00949 -0.04248 -0.05196 2.04767 R61 2.68215 0.00541 0.00327 0.01631 0.01957 2.70172 R62 2.08824 -0.00997 -0.01080 -0.04196 -0.05275 2.03549 R63 1.83299 0.00222 0.00064 0.00521 0.00585 1.83884 R64 1.82754 0.00178 0.00122 0.00461 0.00582 1.83336 R65 1.83285 0.00200 0.00099 0.00497 0.00596 1.83880 R66 2.56628 -0.01334 0.00053 -0.02827 -0.02774 2.53854 R67 2.31864 -0.01652 -0.00570 -0.02621 -0.03191 2.28672 R68 2.71827 0.00262 0.00661 0.01160 0.01821 2.73648 R69 2.08952 -0.00908 -0.00813 -0.03678 -0.04491 2.04461 R70 2.08188 -0.00788 -0.00926 -0.03320 -0.04246 2.03942 R71 2.08354 -0.00729 -0.00852 -0.03065 -0.03918 2.04436 A1 2.15806 0.00260 -0.00476 0.00860 0.00362 2.16167 A2 2.07487 0.00702 -0.00991 0.02365 0.01380 2.08867 A3 2.04958 -0.00960 0.01462 -0.03171 -0.01702 2.03257 A4 1.94650 -0.00013 -0.00235 -0.00988 -0.01271 1.93379 A5 1.99080 -0.00379 -0.00538 -0.02138 -0.02727 1.96353 A6 1.86760 0.00397 -0.00602 0.02584 0.01950 1.88710 A7 1.83223 0.00093 -0.00032 -0.00046 -0.00096 1.83127 A8 1.94579 -0.00404 -0.00618 -0.03641 -0.04257 1.90321 A9 1.88145 0.00283 0.02137 0.04151 0.06297 1.94442 A10 1.92347 0.00229 0.00122 0.01453 0.01585 1.93932 A11 1.88829 -0.00042 0.00081 -0.00879 -0.00796 1.88033 A12 1.95058 -0.00073 -0.00303 0.00323 -0.00017 1.95042 A13 1.90914 -0.00276 -0.00505 -0.03128 -0.03633 1.87281 A14 1.86739 0.00031 0.00352 0.00930 0.01267 1.88006 A15 1.92493 0.00126 0.00241 0.01238 0.01496 1.93989 A16 1.90772 0.00000 -0.00069 0.00267 0.00183 1.90955 A17 1.88551 -0.00199 -0.00321 -0.02087 -0.02408 1.86144 A18 1.94066 0.00106 0.00132 0.00725 0.00859 1.94926 A19 1.92271 0.00060 0.00197 0.00072 0.00267 1.92539 A20 1.89285 0.00006 0.00029 0.00699 0.00718 1.90003 A21 1.91455 0.00028 0.00037 0.00323 0.00360 1.91815 A22 2.13140 -0.00221 0.00257 -0.00805 -0.00573 2.12566 A23 2.09927 -0.00200 -0.00556 -0.01746 -0.02291 2.07637 A24 2.05243 0.00420 0.00297 0.02550 0.02858 2.08100 A25 2.06698 0.00114 0.00394 0.00495 0.00903 2.07601 A26 2.04165 0.00141 0.00638 0.01001 0.01639 2.05804 A27 1.89328 0.00120 0.00350 0.00936 0.01286 1.90614 A28 1.85353 -0.00037 0.00033 -0.00209 -0.00176 1.85176 A29 2.21639 -0.03025 0.00848 -0.12313 -0.11476 2.10163 A30 2.07870 0.00643 -0.01910 0.01536 -0.00385 2.07485 A31 1.98804 0.02384 0.01061 0.10806 0.11856 2.10659 A32 2.20829 -0.01439 0.03144 -0.04136 -0.00993 2.19836 A33 1.94358 -0.00007 0.00395 0.00080 0.00464 1.94821 A34 1.80966 0.00319 0.00255 0.02284 0.02520 1.83486 A35 1.93969 0.00114 0.00509 0.00900 0.01393 1.95361 A36 1.91970 -0.00082 -0.00490 -0.00619 -0.01123 1.90848 A37 1.93111 -0.00206 -0.00139 -0.01650 -0.01800 1.91311 A38 1.91662 -0.00112 -0.00514 -0.00785 -0.01322 1.90340 A39 1.87341 -0.00266 -0.00364 -0.01739 -0.02082 1.85259 A40 1.97142 -0.00157 -0.00131 -0.00658 -0.00788 1.96354 A41 1.94881 0.01022 0.00277 0.06222 0.06515 2.01396 A42 1.88089 0.00177 0.00291 0.00556 0.00803 1.88892 A43 1.90584 -0.00260 -0.00132 -0.01690 -0.01815 1.88769 A44 1.88168 -0.00542 0.00057 -0.02888 -0.02847 1.85321 A45 1.91302 0.00027 -0.00466 -0.00090 -0.00564 1.90738 A46 1.95577 -0.00173 -0.00658 -0.01845 -0.02520 1.93057 A47 2.02329 -0.00153 0.00129 -0.00866 -0.00732 2.01596 A48 1.91096 0.00032 0.00000 0.00548 0.00512 1.91608 A49 1.79405 0.00225 -0.00383 0.02527 0.02135 1.81540 A50 1.85812 0.00081 0.01460 0.00151 0.01584 1.87396 A51 1.93414 0.00046 0.00255 0.00893 0.01145 1.94559 A52 1.88979 -0.00015 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-0.00717 -0.00953 2.74788 D163 -1.38268 0.00111 0.00194 0.00872 0.01061 -1.37207 D164 0.72265 0.00027 0.00099 0.00278 0.00386 0.72652 D165 -1.54339 0.00017 0.00116 -0.00472 -0.00358 -1.54697 D166 0.50813 0.00049 -0.00020 -0.00105 -0.00120 0.50693 D167 2.60489 -0.00079 -0.00200 -0.01142 -0.01355 2.59134 D168 2.63636 0.00222 0.00529 0.03051 0.03581 2.67217 D169 -1.59530 0.00255 0.00393 0.03418 0.03819 -1.55712 D170 0.50146 0.00127 0.00213 0.02381 0.02584 0.52730 D171 0.63236 0.00188 0.00545 0.02244 0.02787 0.66024 D172 2.68388 0.00220 0.00410 0.02611 0.03025 2.71413 D173 -1.50254 0.00093 0.00229 0.01574 0.01790 -1.48464 D174 1.17619 0.00134 0.00538 0.03687 0.04234 1.21853 D175 -1.01543 0.00155 0.00150 0.02735 0.02868 -0.98676 D176 -3.06709 0.00105 0.00160 0.02299 0.02467 -3.04242 D177 -0.08480 0.00107 -0.00126 0.02421 0.02422 -0.06058 D178 3.05352 -0.00059 -0.00343 -0.01568 -0.02037 3.03314 D179 -2.89827 0.00044 0.00150 0.00692 0.00849 -2.88979 D180 -0.82636 0.00048 -0.00025 0.00654 0.00630 -0.82006 D181 1.32013 -0.00026 0.00260 0.00152 0.00404 1.32418 Item Value Threshold Converged? Maximum Force 0.030249 0.000450 NO RMS Force 0.004564 0.000300 NO Maximum Displacement 0.835031 0.001800 NO RMS Displacement 0.201795 0.001200 NO Predicted change in Energy=-2.512769D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 15:53:26 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.714576 -0.481751 1.336307 2 6 0 -3.435489 0.128971 -0.630348 3 6 0 -3.709925 1.583686 -0.228874 4 6 0 -3.647330 1.756734 1.282881 5 6 0 -4.463726 0.685504 1.941159 6 1 0 -4.727440 1.829127 -0.542216 7 1 0 -2.593124 1.660237 1.566669 8 1 0 -4.874190 0.864226 2.918368 9 1 0 -3.653480 -0.027226 -1.670214 10 8 0 -4.275379 -0.800165 0.066487 11 8 0 -2.059823 -0.141280 -0.399297 12 8 0 -2.769423 2.473351 -0.804003 13 1 0 -2.623415 2.227231 -1.737079 14 8 0 -4.142601 3.025032 1.686845 15 1 0 -3.637120 3.685591 1.181467 16 6 0 -5.545399 -1.517428 2.035710 17 8 0 -5.733838 -2.735463 1.477798 18 8 0 -6.027683 -1.250058 3.111567 19 6 0 -5.117035 -3.216594 0.265350 20 1 0 -4.035972 -3.164167 0.319249 21 1 0 -5.422190 -4.251664 0.184730 22 1 0 -5.464605 -2.675918 -0.608103 23 6 0 -0.241175 -0.441220 -2.041794 24 6 0 0.792593 -0.272758 0.167895 25 6 0 0.578797 -1.792411 0.226367 26 6 0 -0.813890 -2.197993 -0.360740 27 6 0 -1.409295 -1.084683 -1.256176 28 1 0 0.259507 -1.258431 -2.564867 29 1 0 0.591123 -2.089499 1.268811 30 1 0 -0.621105 -3.073920 -0.963861 31 1 0 -2.131278 -1.510198 -1.945059 32 1 0 0.039188 0.216852 0.767554 33 8 0 0.716558 0.194434 -1.180293 34 8 0 2.015167 0.191663 0.707527 35 8 0 1.613810 -2.457602 -0.496681 36 1 0 2.264566 -2.735038 0.173683 37 8 0 -1.756519 -2.587818 0.621632 38 1 0 -2.159331 -1.764547 0.950377 39 6 0 -0.649571 0.616343 -3.083512 40 8 0 0.248399 0.947143 -4.016113 41 8 0 -1.743208 1.142126 -3.084015 42 6 0 1.591329 0.399838 -4.066143 43 1 0 2.136627 1.021779 -4.758450 44 1 0 2.086531 0.443575 -3.109274 45 1 0 1.575888 -0.619656 -4.447171 46 6 0 3.986765 1.189429 -0.239792 47 6 0 4.535213 1.223867 2.153843 48 6 0 5.101773 -0.163870 1.809613 49 6 0 4.162854 -1.019132 0.902733 50 6 0 3.237126 -0.124280 0.018944 51 1 0 4.955536 0.915609 -0.642068 52 1 0 5.232350 -0.703432 2.745472 53 1 0 4.797021 -1.614224 0.256328 54 1 0 3.015870 -0.596918 -0.923330 55 1 0 3.661214 1.124733 2.790362 56 8 0 4.157156 1.936937 0.962113 57 8 0 5.444308 1.956982 2.907913 58 1 0 6.218185 2.060109 2.327093 59 8 0 6.363855 0.096052 1.182882 60 1 0 6.925494 -0.691208 1.260463 61 8 0 3.413158 -1.974166 1.657636 62 1 0 2.771410 -1.461608 2.179437 63 6 0 3.329149 1.995684 -1.359049 64 8 0 2.479694 3.009245 -1.123079 65 8 0 3.579204 1.637594 -2.487563 66 6 0 2.006070 3.444671 0.174237 67 1 0 1.162296 4.088448 -0.036094 68 1 0 1.681561 2.612563 0.780038 69 1 0 2.766956 4.003665 0.702377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1502825 0.0564433 0.0533591 Leave Link 202 at Wed Mar 26 15:53:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5303.7182818893 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 15:53:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.66D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 630 630 631 631 631 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 15:53:28 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 15:53:28 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.040291 0.002117 -0.012416 Rot= 0.999999 0.000790 -0.000706 0.001226 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10769286172 Leave Link 401 at Wed Mar 26 15:53:31 2014, MaxMem= 1048576000 cpu: 27.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.02243581707 DIIS: error= 5.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.02243581707 IErMin= 1 ErrMin= 5.62D-03 ErrMax= 5.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-02 BMatP= 7.13D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.354 Goal= None Shift= 0.000 GapD= 1.354 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.36D-04 MaxDP=3.36D-02 OVMax= 4.14D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.35D-04 CP: 9.97D-01 E= -2172.14909180538 Delta-E= -0.126655988312 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.14909180538 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-03 BMatP= 7.13D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.132D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.131D-01 0.101D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=1.65D-02 DE=-1.27D-01 OVMax= 2.08D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.97D-04 CP: 9.97D-01 1.04D+00 E= -2172.14633976994 Delta-E= 0.002752035443 Rises=F Damp=F DIIS: error= 2.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.14909180538 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 2.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-03 BMatP= 2.74D-03 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.427D-01 0.664D+00 0.378D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.719D-02 0.665D+00 0.342D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.20D-02 DE= 2.75D-03 OVMax= 1.89D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.84D-05 CP: 9.97D-01 1.07D+00 4.29D-01 E= -2172.15185904990 Delta-E= -0.005519279964 Rises=F Damp=F DIIS: error= 4.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15185904990 IErMin= 4 ErrMin= 4.16D-04 ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 2.74D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 Coeff-Com: -0.221D-01 0.260D+00 0.176D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.259D+00 0.175D+00 0.588D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=1.93D-03 DE=-5.52D-03 OVMax= 3.55D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.13D-05 CP: 9.97D-01 1.07D+00 4.41D-01 6.71D-01 E= -2172.15197179368 Delta-E= -0.000112743782 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15197179368 IErMin= 5 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.772D-02 0.739D-01 0.584D-01 0.357D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.174D+00 0.826D+00 Coeff: -0.771D-02 0.738D-01 0.583D-01 0.357D+00 0.519D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=6.90D-04 DE=-1.13D-04 OVMax= 1.31D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.31D-06 CP: 9.97D-01 1.07D+00 4.43D-01 7.59D-01 6.82D-01 E= -2172.15200230144 Delta-E= -0.000030507763 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.15200230144 IErMin= 6 ErrMin= 3.07D-05 ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 4.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.674D-02 0.950D-02 0.120D+00 0.265D+00 0.600D+00 Coeff: -0.136D-02 0.674D-02 0.950D-02 0.120D+00 0.265D+00 0.600D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=2.06D-04 DE=-3.05D-05 OVMax= 3.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2172.15190321558 Delta-E= 0.000099085863 Rises=F Damp=F DIIS: error= 7.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15190321558 IErMin= 1 ErrMin= 7.43D-05 ErrMax= 7.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=2.06D-04 DE= 9.91D-05 OVMax= 6.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -2172.15190663518 Delta-E= -0.000003419600 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15190663518 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D+00 0.692D+00 Coeff: 0.308D+00 0.692D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=3.21D-04 DE=-3.42D-06 OVMax= 8.52D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 1.00D+00 9.89D-01 E= -2172.15190585585 Delta-E= 0.000000779331 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.15190663518 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03 0.550D+00 0.450D+00 Coeff: 0.211D-03 0.550D+00 0.450D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.74D-04 DE= 7.79D-07 OVMax= 4.94D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 1.00D+00 1.00D+00 4.61D-01 E= -2172.15190822518 Delta-E= -0.000002369333 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15190822518 IErMin= 4 ErrMin= 5.59D-06 ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-08 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.324D+00 0.276D+00 0.406D+00 Coeff: -0.541D-02 0.324D+00 0.276D+00 0.406D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=2.92D-05 DE=-2.37D-06 OVMax= 5.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.01D+00 4.64D-01 4.82D-01 E= -2172.15190826331 Delta-E= -0.000000038129 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15190826331 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.161D+00 0.138D+00 0.232D+00 0.471D+00 Coeff: -0.312D-02 0.161D+00 0.138D+00 0.232D+00 0.471D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.02D-08 MaxDP=7.42D-06 DE=-3.81D-08 OVMax= 1.19D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.01D+00 4.65D-01 4.97D-01 7.80D-01 E= -2172.15190826428 Delta-E= -0.000000000971 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.15190826428 IErMin= 6 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-03 0.256D-01 0.224D-01 0.486D-01 0.263D+00 0.641D+00 Coeff: -0.652D-03 0.256D-01 0.224D-01 0.486D-01 0.263D+00 0.641D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=2.71D-06 DE=-9.71D-10 OVMax= 5.13D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.01D+00 4.65D-01 5.03D-01 8.44D-01 CP: 7.68D-01 E= -2172.15190826440 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.15190826440 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04-0.217D-02-0.157D-02 0.366D-02 0.103D+00 0.381D+00 Coeff-Com: 0.516D+00 Coeff: -0.520D-04-0.217D-02-0.157D-02 0.366D-02 0.103D+00 0.381D+00 Coeff: 0.516D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.20D-09 MaxDP=5.99D-07 DE=-1.18D-10 OVMax= 1.49D-06 SCF Done: E(RB3LYP) = -2172.15190826 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0085 KE= 2.153746106568D+03 PE=-1.569444132169D+04 EE= 6.064825024968D+03 Leave Link 502 at Wed Mar 26 15:55:50 2014, MaxMem= 1048576000 cpu: 1108.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 15:55:51 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 15:55:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 15:56:33 2014, MaxMem= 1048576000 cpu: 332.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.93539106D+00-1.43778707D+00-8.49781343D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001464518 0.004036500 -0.001209784 2 6 0.005635880 0.002794166 0.011976735 3 6 0.006487206 0.002328922 -0.004016213 4 6 -0.003041758 -0.000178025 0.000933842 5 6 0.003657776 0.002727563 -0.004989656 6 1 -0.005678463 -0.000188251 -0.002069440 7 1 0.004756170 -0.000713941 0.002889069 8 1 -0.001499003 0.000542494 0.005344642 9 1 -0.003015967 -0.002585487 -0.012142354 10 8 0.005691426 0.007438441 -0.004444180 11 8 -0.003778593 -0.000850335 0.001664371 12 8 -0.004368454 0.000415051 0.002306039 13 1 0.001788099 0.000028013 0.001613336 14 8 0.000404666 0.000842381 -0.001586667 15 1 -0.000374612 -0.001180647 0.000335390 16 6 0.006684082 -0.002545022 -0.007619755 17 8 -0.003462040 0.002583716 0.004306489 18 8 -0.005307498 -0.006465618 0.002304094 19 6 -0.001195563 -0.001698640 0.002118161 20 1 0.003888030 -0.000563335 0.000591445 21 1 -0.003659229 -0.006720402 0.002517530 22 1 -0.002863595 0.002317029 -0.002290784 23 6 -0.001732619 0.000747836 0.006219012 24 6 0.005430251 -0.004293232 -0.008908188 25 6 0.001011618 0.002728575 -0.004863632 26 6 -0.001397892 0.005173547 0.003615104 27 6 0.008433406 0.005632816 0.002466186 28 1 0.001809871 -0.005495619 -0.002418284 29 1 -0.001626862 -0.003407055 0.007754656 30 1 0.001662141 -0.006884194 -0.005356907 31 1 -0.003534831 -0.002994645 -0.005183101 32 1 -0.006368396 0.005680804 0.005197495 33 8 -0.002372265 0.003315103 0.002187189 34 8 -0.001854434 -0.007788115 0.003598974 35 8 -0.005972559 -0.004923276 0.000983264 36 1 0.002615536 0.001960701 -0.000352887 37 8 0.005710673 0.001306792 0.001353972 38 1 -0.000540894 -0.000045491 -0.000530549 39 6 0.008988337 -0.002004512 0.002579986 40 8 -0.002542076 0.000711768 0.000853308 41 8 -0.005674860 0.000903429 -0.003461796 42 6 -0.007359487 -0.005457966 -0.000298292 43 1 0.001333804 0.006027861 -0.004401001 44 1 -0.002260780 -0.000110993 0.002149130 45 1 -0.003296969 -0.004863334 -0.002469678 46 6 -0.001779296 0.000850854 0.011007285 47 6 -0.000176813 -0.004278884 -0.004952500 48 6 -0.000857944 0.000404684 -0.003680477 49 6 -0.006770378 0.007115208 0.003846714 50 6 0.004641007 0.006159269 0.002810846 51 1 0.007956180 -0.000748723 -0.003617872 52 1 0.002246424 -0.003085955 0.005167552 53 1 0.004161221 -0.002311398 -0.005474417 54 1 -0.000641876 -0.005622030 -0.005220862 55 1 -0.007081802 -0.001828071 0.002303359 56 8 0.004774315 0.003082158 0.003975195 57 8 -0.002636108 0.004078000 -0.008647526 58 1 0.003501790 -0.000757995 0.002041745 59 8 -0.001895464 -0.001901501 -0.001022150 60 1 -0.001236960 0.000537861 0.000402583 61 8 0.000508541 0.002273818 0.000920062 62 1 -0.001420161 -0.000450836 -0.000776660 63 6 -0.005746368 0.005416604 0.017288866 64 8 0.004544257 -0.002138300 -0.005278393 65 8 0.002902917 0.007585077 -0.006031356 66 6 0.002127175 -0.002068488 -0.003589051 67 1 -0.004833618 0.003426255 -0.004335685 68 1 -0.000807876 -0.006473692 0.002452541 69 1 0.005847046 0.002450716 0.001163929 ------------------------------------------------------------------- Cartesian Forces: Max 0.017288866 RMS 0.004299518 Leave Link 716 at Wed Mar 26 15:56:33 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050646629 RMS 0.006156091 Search for a local minimum. Step number 3 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61561D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.67D-03 DEPred=-2.51D-02 R= 1.86D-01 Trust test= 1.86D-01 RLast= 5.95D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00299 0.00519 0.00576 0.00591 Eigenvalues --- 0.00680 0.00735 0.00941 0.00985 0.00991 Eigenvalues --- 0.01013 0.01044 0.01072 0.01277 0.01313 Eigenvalues --- 0.01333 0.01383 0.01396 0.01415 0.01450 Eigenvalues --- 0.01460 0.01474 0.01503 0.01541 0.01548 Eigenvalues --- 0.01558 0.01583 0.01644 0.01760 0.01794 Eigenvalues --- 0.02178 0.02244 0.02259 0.02318 0.02858 Eigenvalues --- 0.03037 0.03122 0.03274 0.04129 0.04234 Eigenvalues --- 0.04381 0.04417 0.04485 0.04583 0.04729 Eigenvalues --- 0.04766 0.05001 0.05017 0.05050 0.05148 Eigenvalues --- 0.05213 0.05305 0.05386 0.05653 0.05911 Eigenvalues --- 0.05966 0.06140 0.06365 0.06481 0.06651 Eigenvalues --- 0.06690 0.06715 0.06834 0.06885 0.07151 Eigenvalues --- 0.07235 0.07345 0.07575 0.07902 0.08348 Eigenvalues --- 0.09354 0.09417 0.09701 0.09924 0.09979 Eigenvalues --- 0.10013 0.10670 0.10702 0.10705 0.11103 Eigenvalues --- 0.11275 0.11725 0.13570 0.13602 0.14887 Eigenvalues --- 0.15464 0.15488 0.15921 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16286 0.16943 Eigenvalues --- 0.17150 0.17745 0.18189 0.18615 0.19069 Eigenvalues --- 0.19405 0.19723 0.19920 0.20033 0.20318 Eigenvalues --- 0.20560 0.20798 0.22630 0.23931 0.24991 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25771 0.25878 Eigenvalues --- 0.26545 0.27051 0.27460 0.27782 0.27817 Eigenvalues --- 0.27870 0.28160 0.28311 0.28370 0.30131 Eigenvalues --- 0.30321 0.30334 0.30500 0.30548 0.30702 Eigenvalues --- 0.30790 0.30876 0.30926 0.30953 0.30969 Eigenvalues --- 0.31026 0.31154 0.31236 0.31425 0.31550 Eigenvalues --- 0.31594 0.31653 0.31722 0.31767 0.31842 Eigenvalues --- 0.31861 0.31873 0.32668 0.33101 0.33405 Eigenvalues --- 0.34737 0.38741 0.39690 0.40584 0.40898 Eigenvalues --- 0.41133 0.41158 0.41240 0.41265 0.41704 Eigenvalues --- 0.42138 0.42667 0.42896 0.42993 0.43255 Eigenvalues --- 0.43392 0.43789 0.43954 0.44409 0.46075 Eigenvalues --- 0.46381 0.51616 0.53256 0.53463 0.53519 Eigenvalues --- 0.53602 0.53604 0.53737 0.53847 0.53880 Eigenvalues --- 0.54179 0.54467 0.79420 0.86739 0.88633 Eigenvalues --- 0.88889 RFO step: Lambda=-2.24034954D-02 EMin= 2.96460297D-03 Quartic linear search produced a step of -0.42224. Iteration 1 RMS(Cart)= 0.28098842 RMS(Int)= 0.01473637 Iteration 2 RMS(Cart)= 0.12378494 RMS(Int)= 0.00212953 Iteration 3 RMS(Cart)= 0.00601249 RMS(Int)= 0.00016892 Iteration 4 RMS(Cart)= 0.00001178 RMS(Int)= 0.00016889 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016889 ITry= 1 IFail=0 DXMaxC= 1.84D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52917 0.00347 0.00394 -0.00282 0.00118 2.53035 R2 2.60941 0.00190 0.00325 -0.00399 -0.00071 2.60870 R3 2.83589 0.01320 -0.00507 0.02021 0.01513 2.85102 R4 2.89855 0.00127 -0.00057 0.00805 0.00742 2.90597 R5 2.02936 0.01274 0.02690 -0.02488 0.00202 2.03138 R6 2.70850 -0.00313 -0.00213 -0.00679 -0.00896 2.69955 R7 2.68506 -0.00468 0.00162 -0.01487 -0.01325 2.67181 R8 2.87789 0.00122 0.00817 -0.01026 -0.00212 2.87577 R9 2.06470 0.00584 0.01684 -0.01924 -0.00239 2.06231 R10 2.67703 -0.00302 -0.00232 -0.00033 -0.00265 2.67437 R11 2.83293 -0.00150 -0.00463 0.00509 0.00050 2.83343 R12 2.07112 0.00539 0.01730 -0.02100 -0.00371 2.06742 R13 2.68385 -0.00067 -0.00202 0.00297 0.00095 2.68480 R14 2.03122 0.00552 0.01385 -0.01527 -0.00142 2.02980 R15 2.70398 -0.00028 -0.00093 0.00043 -0.00050 2.70348 R16 1.84432 -0.00128 -0.00327 0.00381 0.00054 1.84486 R17 1.83922 -0.00117 -0.00276 0.00332 0.00056 1.83977 R18 2.55664 0.00169 0.01159 -0.03164 -0.02005 2.53660 R19 2.28458 0.00274 0.01355 -0.02231 -0.00876 2.27582 R20 2.72669 -0.00189 -0.00742 0.00443 -0.00298 2.72370 R21 2.04785 0.00388 0.01537 -0.01590 -0.00053 2.04732 R22 2.04491 0.00727 0.01937 -0.02226 -0.00289 2.04202 R23 2.04933 0.00392 0.01514 -0.01733 -0.00219 2.04714 R24 2.92495 -0.01363 -0.00476 -0.01038 -0.01500 2.90995 R25 2.06329 0.00610 0.01959 -0.02372 -0.00413 2.05915 R26 2.71456 0.01226 -0.00086 0.01029 0.00944 2.72401 R27 2.90944 0.00300 -0.01017 0.02204 0.01187 2.92132 R28 2.90211 0.00223 0.00468 -0.00844 -0.00377 2.89835 R29 2.04137 0.00990 0.02621 -0.02799 -0.00178 2.03959 R30 2.70017 0.00939 0.00018 0.00428 0.00438 2.70455 R31 2.67353 0.00766 0.00230 -0.00651 -0.00421 2.66932 R32 2.95715 -0.00653 -0.00891 -0.00095 -0.00993 2.94721 R33 2.04850 0.00837 0.01981 -0.01917 0.00063 2.04914 R34 2.69677 -0.00137 -0.00513 0.00732 0.00219 2.69897 R35 2.92497 -0.00227 -0.00318 -0.00015 -0.00334 2.92164 R36 2.04245 0.00886 0.02380 -0.02590 -0.00211 2.04034 R37 2.67619 -0.00322 -0.00454 0.00449 -0.00005 2.67614 R38 2.05005 0.00682 0.01890 -0.02096 -0.00206 2.04799 R39 2.71697 0.00333 -0.00254 0.00411 0.00157 2.71854 R40 1.84173 0.00094 -0.00373 0.00770 0.00397 1.84570 R41 1.84004 0.00001 -0.00203 0.00344 0.00141 1.84145 R42 2.52512 -0.00750 0.01245 -0.03260 -0.02016 2.50496 R43 2.29311 0.00551 0.01159 -0.01743 -0.00584 2.28727 R44 2.74206 -0.00889 -0.00999 0.00352 -0.00647 2.73560 R45 2.03832 0.00698 0.02015 -0.02248 -0.00233 2.03599 R46 2.03769 0.00086 0.01743 -0.02343 -0.00600 2.03169 R47 2.05693 0.00547 0.01436 -0.01631 -0.00196 2.05497 R48 2.89981 0.01395 0.00533 0.01061 0.01598 2.91579 R49 2.04870 0.00864 0.02564 -0.03016 -0.00452 2.04417 R50 2.69402 -0.00197 -0.00268 0.00138 -0.00126 2.69276 R51 2.88778 0.00136 -0.00607 0.01013 0.00406 2.89184 R52 2.90631 -0.00145 0.00107 -0.00438 -0.00337 2.90294 R53 2.05177 0.00722 0.01999 -0.02236 -0.00238 2.04940 R54 2.71990 -0.00747 -0.00547 -0.00420 -0.00969 2.71021 R55 2.62701 -0.00127 0.00363 -0.00951 -0.00588 2.62113 R56 2.94911 -0.00627 -0.00928 0.00374 -0.00558 2.94353 R57 2.05625 0.00624 0.01902 -0.02240 -0.00338 2.05287 R58 2.70779 -0.00273 -0.00704 0.00821 0.00117 2.70896 R59 2.95113 -0.00577 -0.00510 -0.00481 -0.00989 2.94124 R60 2.04767 0.00697 0.02194 -0.02652 -0.00457 2.04309 R61 2.70172 -0.00066 -0.00826 0.01399 0.00573 2.70745 R62 2.03549 0.00717 0.02227 -0.02478 -0.00251 2.03298 R63 1.83884 0.00149 -0.00247 0.00644 0.00397 1.84282 R64 1.83336 -0.00112 -0.00246 0.00289 0.00043 1.83379 R65 1.83880 0.00028 -0.00252 0.00476 0.00225 1.84105 R66 2.53854 -0.00967 0.01171 -0.03943 -0.02772 2.51083 R67 2.28672 0.00398 0.01348 -0.02093 -0.00746 2.27927 R68 2.73648 -0.00542 -0.00769 0.00063 -0.00706 2.72942 R69 2.04461 0.00665 0.01896 -0.02226 -0.00330 2.04131 R70 2.03942 0.00661 0.01793 -0.01774 0.00019 2.03961 R71 2.04436 0.00595 0.01654 -0.01665 -0.00011 2.04425 A1 2.16167 -0.00434 -0.00153 0.00379 0.00231 2.16399 A2 2.08867 -0.00802 -0.00583 0.01704 0.01120 2.09987 A3 2.03257 0.01234 0.00719 -0.02056 -0.01339 2.01918 A4 1.93379 0.00054 0.00537 -0.00544 0.00009 1.93388 A5 1.96353 0.00105 0.01151 -0.01844 -0.00682 1.95671 A6 1.88710 -0.00019 -0.00823 0.03352 0.02539 1.91249 A7 1.83127 -0.00102 0.00040 -0.00725 -0.00682 1.82445 A8 1.90321 -0.00006 0.01798 -0.03488 -0.01701 1.88621 A9 1.94442 -0.00035 -0.02659 0.02981 0.00312 1.94754 A10 1.93932 -0.00154 -0.00669 0.00931 0.00256 1.94188 A11 1.88033 -0.00124 0.00336 -0.01652 -0.01323 1.86709 A12 1.95042 0.00394 0.00007 0.01924 0.01947 1.96989 A13 1.87281 0.00174 0.01534 -0.02544 -0.01016 1.86265 A14 1.88006 -0.00301 -0.00535 -0.00283 -0.00817 1.87189 A15 1.93989 0.00004 -0.00632 0.01485 0.00847 1.94836 A16 1.90955 -0.00006 -0.00077 0.00413 0.00337 1.91292 A17 1.86144 0.00118 0.01017 -0.01464 -0.00446 1.85697 A18 1.94926 -0.00139 -0.00363 0.00147 -0.00218 1.94708 A19 1.92539 -0.00026 -0.00113 -0.00365 -0.00476 1.92062 A20 1.90003 0.00052 -0.00303 0.00916 0.00619 1.90622 A21 1.91815 0.00001 -0.00152 0.00303 0.00150 1.91965 A22 2.12566 0.00243 0.00242 -0.00596 -0.00349 2.12218 A23 2.07637 -0.00130 0.00967 -0.01704 -0.00740 2.06897 A24 2.08100 -0.00114 -0.01207 0.02300 0.01091 2.09191 A25 2.07601 0.00197 -0.00381 0.00612 0.00222 2.07823 A26 2.05804 -0.00130 -0.00692 0.00318 -0.00374 2.05430 A27 1.90614 0.00190 -0.00543 0.01292 0.00750 1.91363 A28 1.85176 -0.00096 0.00074 -0.00537 -0.00463 1.84713 A29 2.10163 0.03121 0.04846 -0.07625 -0.02775 2.07388 A30 2.07485 -0.00627 0.00163 0.01855 0.02022 2.09507 A31 2.10659 -0.02491 -0.05006 0.05760 0.00759 2.11418 A32 2.19836 0.02838 0.00419 -0.01216 -0.00797 2.19039 A33 1.94821 0.00153 -0.00196 0.00283 0.00090 1.94912 A34 1.83486 -0.00549 -0.01064 0.00516 -0.00542 1.82944 A35 1.95361 -0.00141 -0.00588 0.00178 -0.00406 1.94956 A36 1.90848 0.00125 0.00474 0.00000 0.00479 1.91327 A37 1.91311 0.00203 0.00760 -0.00888 -0.00127 1.91184 A38 1.90340 0.00191 0.00558 -0.00034 0.00532 1.90871 A39 1.85259 -0.00018 0.00879 -0.02756 -0.01885 1.83374 A40 1.96354 0.00059 0.00333 -0.01126 -0.00791 1.95563 A41 2.01396 -0.01791 -0.02751 0.01144 -0.01622 1.99774 A42 1.88892 0.00160 -0.00339 0.03264 0.02938 1.91829 A43 1.88769 0.00468 0.00766 -0.00644 0.00066 1.88836 A44 1.85321 0.01216 0.01202 0.00357 0.01554 1.86875 A45 1.90738 -0.00090 0.00238 -0.02047 -0.01866 1.88872 A46 1.93057 0.00052 0.01064 -0.00626 0.00462 1.93519 A47 2.01596 -0.01378 0.00309 -0.03603 -0.03384 1.98213 A48 1.91608 -0.00177 -0.00216 0.00048 -0.00156 1.91452 A49 1.81540 -0.00404 -0.00901 -0.00902 -0.01905 1.79636 A50 1.87396 0.02009 -0.00669 0.07295 0.06669 1.94065 A51 1.94559 -0.00095 -0.00483 -0.00016 -0.00503 1.94056 A52 1.88202 0.00042 0.00328 -0.00582 -0.00280 1.87922 A53 1.91876 0.00258 0.00539 0.00353 0.00911 1.92787 A54 1.87536 -0.00420 0.00844 -0.03202 -0.02359 1.85178 A55 1.91195 0.00189 -0.01526 0.03554 0.02009 1.93204 A56 1.92969 0.00008 0.00319 -0.00264 0.00070 1.93039 A57 1.95301 0.00182 -0.00355 -0.00713 -0.01066 1.94235 A58 1.83451 0.00142 0.01805 -0.02718 -0.00915 1.82536 A59 1.98610 -0.00552 -0.01747 0.02239 0.00483 1.99093 A60 1.90573 -0.00024 0.00136 0.00439 0.00566 1.91140 A61 1.92117 0.00180 0.00990 -0.01230 -0.00219 1.91898 A62 1.85744 0.00080 -0.00771 0.02049 0.01262 1.87006 A63 1.95300 -0.00332 -0.00923 0.00917 -0.00014 1.95286 A64 1.87829 0.00378 0.00191 0.00405 0.00600 1.88429 A65 1.91379 0.00135 0.00528 -0.00101 0.00436 1.91815 A66 1.87794 0.00196 0.00238 0.00408 0.00645 1.88440 A67 1.92092 -0.00228 -0.00305 -0.00595 -0.00897 1.91195 A68 1.91903 -0.00137 0.00282 -0.01041 -0.00762 1.91141 A69 2.04503 -0.00662 -0.01633 0.00027 -0.01628 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0.00370 -0.00057 0.00319 2.47436 D162 2.74788 0.00154 0.00403 -0.00012 0.00394 2.75181 D163 -1.37207 -0.00107 -0.00448 0.00281 -0.00165 -1.37372 D164 0.72652 -0.00062 -0.00163 -0.00011 -0.00178 0.72474 D165 -1.54697 0.00098 0.00151 0.01557 0.01709 -1.52988 D166 0.50693 -0.00040 0.00051 0.00222 0.00270 0.50963 D167 2.59134 0.00451 0.00572 0.02605 0.03166 2.62299 D168 2.67217 -0.00047 -0.01512 0.04595 0.03087 2.70304 D169 -1.55712 -0.00185 -0.01612 0.03260 0.01648 -1.54064 D170 0.52730 0.00306 -0.01091 0.05643 0.04543 0.57273 D171 0.66024 -0.00039 -0.01177 0.03759 0.02585 0.68609 D172 2.71413 -0.00176 -0.01277 0.02423 0.01146 2.72560 D173 -1.48464 0.00315 -0.00756 0.04806 0.04042 -1.44422 D174 1.21853 0.00170 -0.01788 0.05477 0.03683 1.25537 D175 -0.98676 -0.00025 -0.01211 0.04092 0.02888 -0.95787 D176 -3.04242 0.00129 -0.01042 0.04333 0.03291 -3.00952 D177 -0.06058 -0.00232 -0.01022 -0.00274 -0.01366 -0.07425 D178 3.03314 0.00281 0.00860 0.02456 0.03385 3.06700 D179 -2.88979 0.00015 -0.00358 0.01050 0.00689 -2.88290 D180 -0.82006 0.00061 -0.00266 0.01357 0.01086 -0.80919 D181 1.32418 0.00010 -0.00171 0.00295 0.00131 1.32549 Item Value Threshold Converged? Maximum Force 0.050647 0.000450 NO RMS Force 0.006156 0.000300 NO Maximum Displacement 1.838748 0.001800 NO RMS Displacement 0.394235 0.001200 NO Predicted change in Energy=-2.350727D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 15:56:33 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.626104 -0.382141 1.370640 2 6 0 -3.404603 0.068290 -0.670930 3 6 0 -3.730192 1.548673 -0.411679 4 6 0 -3.654552 1.878714 1.071966 5 6 0 -4.408549 0.846713 1.855941 6 1 0 -4.766603 1.704968 -0.715687 7 1 0 -2.594293 1.852805 1.340445 8 1 0 -4.801809 1.093009 2.824667 9 1 0 -3.637532 -0.201939 -1.684960 10 8 0 -4.205404 -0.805956 0.126022 11 8 0 -2.024310 -0.156659 -0.463105 12 8 0 -2.850768 2.430948 -1.083279 13 1 0 -2.686864 2.104759 -1.988718 14 8 0 -4.194475 3.163273 1.349228 15 1 0 -3.721542 3.781951 0.764930 16 6 0 -5.393180 -1.396593 2.182208 17 8 0 -5.502265 -2.650268 1.715096 18 8 0 -5.884640 -1.079368 3.234919 19 6 0 -4.846573 -3.165457 0.539489 20 1 0 -3.772730 -3.030621 0.588725 21 1 0 -5.079899 -4.220536 0.532870 22 1 0 -5.228147 -2.707575 -0.365104 23 6 0 -0.286375 -0.576008 -2.155544 24 6 0 0.816803 -0.165330 -0.019031 25 6 0 0.670542 -1.678462 0.184425 26 6 0 -0.727076 -2.178946 -0.293613 27 6 0 -1.388083 -1.164238 -1.254732 28 1 0 0.192563 -1.438924 -2.617437 29 1 0 0.710995 -1.872672 1.250481 30 1 0 -0.520508 -3.096386 -0.824079 31 1 0 -2.124292 -1.671996 -1.866857 32 1 0 0.047084 0.328163 0.554463 33 8 0 0.683321 0.178637 -1.401839 34 8 0 2.006664 0.365494 0.526623 35 8 0 1.715790 -2.376683 -0.493651 36 1 0 2.416736 -2.510748 0.173166 37 8 0 -1.617996 -2.497458 0.760095 38 1 0 -2.043101 -1.655719 1.005692 39 6 0 -0.805260 0.347990 -3.281057 40 8 0 -0.049386 0.473723 -4.362711 41 8 0 -1.890065 0.882209 -3.228066 42 6 0 1.185548 -0.253617 -4.566439 43 1 0 1.680169 0.240043 -5.386462 44 1 0 1.822158 -0.207815 -3.701266 45 1 0 0.973621 -1.282684 -4.846880 46 6 0 4.056108 1.524538 -0.005227 47 6 0 4.364463 0.948319 2.361695 48 6 0 4.956081 -0.324409 1.737216 49 6 0 4.101004 -0.898807 0.568809 50 6 0 3.268401 0.205232 -0.145595 51 1 0 5.047374 1.333924 -0.394066 52 1 0 4.997821 -1.082720 2.513969 53 1 0 4.796224 -1.321067 -0.143418 54 1 0 3.117722 -0.049431 -1.179907 55 1 0 3.424931 0.719322 2.852583 56 8 0 4.121519 1.941340 1.355829 57 8 0 5.187343 1.436952 3.365686 58 1 0 6.038228 1.619418 2.925608 59 8 0 6.270810 0.049359 1.305051 60 1 0 6.820815 -0.746678 1.230920 61 8 0 3.273605 -1.992242 0.984134 62 1 0 2.568289 -1.600929 1.530533 63 6 0 3.527796 2.635621 -0.915274 64 8 0 2.712158 3.573005 -0.444724 65 8 0 3.889035 2.610618 -2.065773 66 6 0 2.182997 3.594750 0.899021 67 1 0 1.372790 4.308499 0.867467 68 1 0 1.807601 2.624714 1.187168 69 1 0 2.937230 3.917813 1.603994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1390904 0.0565134 0.0540071 Leave Link 202 at Wed Mar 26 15:56:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5271.5057917341 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 15:56:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.34D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 630 632 632 632 632 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 15:56:34 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 15:56:35 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.015188 0.061123 0.015718 Rot= 0.999988 -0.003306 0.002913 -0.002053 Ang= -0.56 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.07495818943 Leave Link 401 at Wed Mar 26 15:56:38 2014, MaxMem= 1048576000 cpu: 27.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2171.66098243652 DIIS: error= 7.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2171.66098243652 IErMin= 1 ErrMin= 7.99D-03 ErrMax= 7.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.290 Goal= None Shift= 0.000 GapD= 1.290 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.36D-03 MaxDP=7.59D-02 OVMax= 8.85D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.35D-03 CP: 9.93D-01 E= -2172.08990887418 Delta-E= -0.428926437668 Rises=F Damp=F DIIS: error= 4.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.08990887418 IErMin= 2 ErrMin= 4.81D-03 ErrMax= 4.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 2.43D-01 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.81D-02 Coeff-Com: 0.492D-01 0.951D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.469D-01 0.953D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.96D-04 MaxDP=6.27D-02 DE=-4.29D-01 OVMax= 5.81D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.94D-04 CP: 9.91D-01 9.89D-01 E= -2172.06447363779 Delta-E= 0.025435236391 Rises=F Damp=F DIIS: error= 8.82D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.08990887418 IErMin= 2 ErrMin= 4.81D-03 ErrMax= 8.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-02 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.62D-02 WtEn= 9.04D-01 Coeff-Com: -0.468D-01 0.661D+00 0.386D+00 Coeff-En: 0.000D+00 0.689D+00 0.311D+00 Coeff: -0.451D-02 0.686D+00 0.318D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=3.94D-02 DE= 2.54D-02 OVMax= 4.10D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.76D-05 CP: 9.92D-01 1.04D+00 4.82D-01 E= -2172.10642283439 Delta-E= -0.041949196595 Rises=F Damp=F DIIS: error= 7.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.10642283439 IErMin= 4 ErrMin= 7.83D-04 ErrMax= 7.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: -0.251D-01 0.286D+00 0.104D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.249D-01 0.284D+00 0.103D+00 0.637D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.51D-05 MaxDP=4.38D-03 DE=-4.19D-02 OVMax= 3.66D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.87D-05 CP: 9.92D-01 1.05D+00 4.23D-01 7.74D-01 E= -2172.10704929290 Delta-E= -0.000626458515 Rises=F Damp=F DIIS: error= 4.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.10704929290 IErMin= 5 ErrMin= 4.72D-04 ErrMax= 4.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: -0.727D-02 0.682D-01 0.134D-02 0.395D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.770D-01 0.923D+00 Coeff: -0.723D-02 0.679D-01 0.134D-02 0.393D+00 0.545D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=1.87D-03 DE=-6.26D-04 OVMax= 2.72D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 9.92D-01 1.05D+00 4.25D-01 8.85D-01 6.67D-01 E= -2172.10717737067 Delta-E= -0.000128077761 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.10717737067 IErMin= 6 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-06 BMatP= 1.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.668D-02-0.672D-02 0.115D+00 0.228D+00 0.659D+00 Coeff: -0.118D-02 0.668D-02-0.672D-02 0.115D+00 0.228D+00 0.659D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=4.80D-04 DE=-1.28D-04 OVMax= 4.74D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2172.10712449290 Delta-E= 0.000052877761 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.10712449290 IErMin= 1 ErrMin= 6.47D-05 ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-06 BMatP= 6.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=4.80D-04 DE= 5.29D-05 OVMax= 7.66D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -2172.10712298400 Delta-E= 0.000001508908 Rises=F Damp=F DIIS: error= 9.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.10712449290 IErMin= 1 ErrMin= 6.47D-05 ErrMax= 9.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-06 BMatP= 6.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D+00 0.441D+00 Coeff: 0.559D+00 0.441D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=5.48D-04 DE= 1.51D-06 OVMax= 7.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.61D-06 CP: 1.00D+00 9.47D-01 E= -2172.10712905710 Delta-E= -0.000006073105 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.10712905710 IErMin= 3 ErrMin= 4.88D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 6.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-01 0.305D+00 0.671D+00 Coeff: 0.239D-01 0.305D+00 0.671D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.77D-04 DE=-6.07D-06 OVMax= 2.89D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.20D-07 CP: 1.00D+00 9.71D-01 7.05D-01 E= -2172.10713044954 Delta-E= -0.000001392435 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.10713044954 IErMin= 4 ErrMin= 8.50D-06 ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-02 0.170D+00 0.406D+00 0.429D+00 Coeff: -0.452D-02 0.170D+00 0.406D+00 0.429D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=3.27D-05 DE=-1.39D-06 OVMax= 5.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 9.72D-01 7.14D-01 4.82D-01 E= -2172.10713054418 Delta-E= -0.000000094642 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.10713054418 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.888D-01 0.213D+00 0.245D+00 0.456D+00 Coeff: -0.326D-02 0.888D-01 0.213D+00 0.245D+00 0.456D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=8.36D-06 DE=-9.46D-08 OVMax= 1.42D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.46D-08 CP: 1.00D+00 9.72D-01 7.13D-01 4.88D-01 7.44D-01 E= -2172.10713054636 Delta-E= -0.000000002178 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.10713054636 IErMin= 6 ErrMin= 6.17D-07 ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.258D-01 0.619D-01 0.765D-01 0.255D+00 0.582D+00 Coeff: -0.119D-02 0.258D-01 0.619D-01 0.765D-01 0.255D+00 0.582D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=3.49D-06 DE=-2.18D-09 OVMax= 5.09D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 9.72D-01 7.13D-01 4.88D-01 8.01D-01 CP: 7.96D-01 E= -2172.10713054654 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.10713054654 IErMin= 7 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.677D-03 0.162D-02 0.547D-02 0.835D-01 0.387D+00 Coeff-Com: 0.522D+00 Coeff: -0.179D-03 0.677D-03 0.162D-02 0.547D-02 0.835D-01 0.387D+00 Coeff: 0.522D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.09D-06 DE=-1.87D-10 OVMax= 1.71D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.89D-09 CP: 1.00D+00 9.72D-01 7.13D-01 4.91D-01 8.19D-01 CP: 8.75D-01 6.86D-01 E= -2172.10713054657 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.10713054657 IErMin= 8 ErrMin= 5.00D-08 ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 7.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-04-0.344D-02-0.819D-02-0.860D-02 0.260D-03 0.930D-01 Coeff-Com: 0.241D+00 0.686D+00 Coeff: 0.858D-04-0.344D-02-0.819D-02-0.860D-02 0.260D-03 0.930D-01 Coeff: 0.241D+00 0.686D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.31D-09 MaxDP=2.87D-07 DE=-2.36D-11 OVMax= 5.78D-07 SCF Done: E(RB3LYP) = -2172.10713055 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0083 KE= 2.154241196073D+03 PE=-1.562979384296D+04 EE= 6.031939724609D+03 Leave Link 502 at Wed Mar 26 15:59:06 2014, MaxMem= 1048576000 cpu: 1179.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 15:59:06 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 15:59:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 15:59:47 2014, MaxMem= 1048576000 cpu: 322.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.12113732D+00-1.93788018D+00-1.31495940D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276809 0.004051929 0.002989632 2 6 0.002182112 0.005816228 0.005068053 3 6 0.006656988 0.000968328 -0.002836683 4 6 -0.002943234 -0.000918757 0.002285233 5 6 0.002154372 0.000034631 -0.006549136 6 1 -0.006230245 0.000086336 -0.003509687 7 1 0.006199553 0.000151491 0.003430631 8 1 -0.001551022 0.001830110 0.006003425 9 1 -0.004551966 -0.002204960 -0.011138729 10 8 0.005591016 0.011906623 -0.003124562 11 8 -0.000775622 0.000065466 0.004363093 12 8 -0.003411568 -0.000651590 0.001584491 13 1 0.000463605 -0.000205071 0.002578101 14 8 0.000656982 -0.000028633 -0.001730363 15 1 -0.000489558 -0.001033011 0.000598166 16 6 0.012207826 0.002837925 -0.015367937 17 8 -0.005128577 -0.004150992 0.003329853 18 8 -0.006647230 -0.001881096 0.008943766 19 6 -0.002237946 -0.005780162 0.001918909 20 1 0.002319286 -0.002410639 0.000569769 21 1 -0.003080198 -0.008220415 0.002671869 22 1 -0.003624005 0.000096454 -0.002742254 23 6 -0.001568140 0.005573084 0.009608681 24 6 -0.003097623 -0.009321935 -0.004711490 25 6 0.007192557 -0.006286744 -0.017103625 26 6 0.000094336 0.006177949 0.002708977 27 6 0.005482226 0.004310554 0.001675321 28 1 0.005421897 -0.004872030 -0.000901267 29 1 -0.002858592 -0.002082702 0.012375929 30 1 0.000489340 -0.008139289 -0.004809998 31 1 -0.005596378 -0.003555525 -0.004731222 32 1 -0.007485016 0.007790270 0.003522923 33 8 0.003081299 0.002491907 -0.000311422 34 8 0.003468851 0.000608979 -0.004985313 35 8 -0.065940367 -0.004389615 -0.042278923 36 1 -0.000707453 -0.009430502 -0.019486917 37 8 0.005565350 0.002649157 0.000773736 38 1 -0.000129959 -0.000468662 0.000612280 39 6 0.003777214 -0.015232617 0.012003453 40 8 0.005046696 0.004041263 -0.010131031 41 8 -0.005700629 0.006687794 -0.004100416 42 6 -0.008943955 0.002689242 0.000575108 43 1 0.002141418 0.005313445 -0.007295254 44 1 0.005157644 0.000270577 0.010471954 45 1 -0.001572713 -0.004446875 -0.000090527 46 6 -0.007453310 -0.005134209 0.006672775 47 6 0.000352506 -0.004405970 -0.006321262 48 6 -0.000654405 -0.000023188 -0.001879858 49 6 0.001056423 0.008118412 -0.002708852 50 6 0.000637448 -0.000279126 0.011066944 51 1 0.009958977 -0.001840094 -0.001607344 52 1 0.002153870 -0.004824155 0.005656097 53 1 0.004573581 -0.003996210 -0.006103949 54 1 -0.002272588 -0.001014330 -0.009367519 55 1 -0.007832352 -0.002203197 0.002174156 56 8 0.010466298 -0.002237089 0.003933934 57 8 0.001263470 0.006370221 -0.006957650 58 1 0.001244194 -0.001053493 0.002511441 59 8 -0.003211559 -0.002304996 -0.001273320 60 1 -0.001179773 0.000446822 0.000575439 61 8 0.057044493 0.021381097 0.068148515 62 1 0.004746051 0.002460439 0.006047876 63 6 0.000170307 -0.007688101 0.012823615 64 8 -0.003072224 0.007083482 -0.003006892 65 8 -0.002529785 0.004357072 -0.011089919 66 6 -0.001135301 0.002507564 -0.002750343 67 1 -0.005822065 0.005817558 -0.002581222 68 1 -0.002591622 -0.005042486 0.000989363 69 1 0.003285599 0.002766060 0.002321378 ------------------------------------------------------------------- Cartesian Forces: Max 0.068148515 RMS 0.009931236 Leave Link 716 at Wed Mar 26 15:59:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.180941562 RMS 0.025918656 Search for a local minimum. Step number 4 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25919D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 4.48D-02 DEPred=-2.35D-02 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.40D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73796. Iteration 1 RMS(Cart)= 0.23451448 RMS(Int)= 0.00896397 Iteration 2 RMS(Cart)= 0.06284927 RMS(Int)= 0.00047546 Iteration 3 RMS(Cart)= 0.00134587 RMS(Int)= 0.00002744 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002744 ITry= 1 IFail=0 DXMaxC= 1.34D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53035 0.00265 -0.00087 0.00000 -0.00087 2.52948 R2 2.60870 0.00217 0.00053 0.00000 0.00053 2.60923 R3 2.85102 0.01590 -0.01117 0.00000 -0.01117 2.83985 R4 2.90597 -0.00238 -0.00548 0.00000 -0.00548 2.90050 R5 2.03138 0.01205 -0.00149 0.00000 -0.00149 2.02989 R6 2.69955 0.00253 0.00661 0.00000 0.00661 2.70615 R7 2.67181 0.00249 0.00978 0.00000 0.00978 2.68159 R8 2.87577 0.00158 0.00157 0.00000 0.00156 2.87733 R9 2.06231 0.00691 0.00176 0.00000 0.00176 2.06408 R10 2.67437 -0.00434 0.00196 0.00000 0.00196 2.67633 R11 2.83343 -0.00191 -0.00037 0.00000 -0.00036 2.83306 R12 2.06742 0.00685 0.00273 0.00000 0.00273 2.07015 R13 2.68480 -0.00124 -0.00070 0.00000 -0.00070 2.68410 R14 2.02980 0.00640 0.00105 0.00000 0.00105 2.03085 R15 2.70348 0.00102 0.00037 0.00000 0.00037 2.70385 R16 1.84486 -0.00225 -0.00040 0.00000 -0.00040 1.84446 R17 1.83977 -0.00125 -0.00041 0.00000 -0.00041 1.83936 R18 2.53660 0.01807 0.01479 0.00000 0.01479 2.55139 R19 2.27582 0.01003 0.00646 0.00000 0.00646 2.28228 R20 2.72370 0.00085 0.00220 0.00000 0.00220 2.72591 R21 2.04732 0.00202 0.00039 0.00000 0.00039 2.04771 R22 2.04202 0.00867 0.00214 0.00000 0.00214 2.04416 R23 2.04714 0.00361 0.00162 0.00000 0.00162 2.04876 R24 2.90995 -0.00263 0.01107 0.00000 0.01105 2.92101 R25 2.05915 0.00662 0.00305 0.00000 0.00305 2.06220 R26 2.72401 -0.00927 -0.00697 0.00000 -0.00697 2.71704 R27 2.92132 -0.00141 -0.00876 0.00000 -0.00876 2.91256 R28 2.89835 0.03588 0.00278 0.00000 0.00278 2.90112 R29 2.03959 0.01077 0.00131 0.00000 0.00131 2.04090 R30 2.70455 0.00007 -0.00323 0.00000 -0.00323 2.70132 R31 2.66932 0.08431 0.00311 0.00000 0.00311 2.67243 R32 2.94721 -0.00611 0.00733 0.00000 0.00734 2.95455 R33 2.04914 0.01243 -0.00047 0.00000 -0.00047 2.04867 R34 2.69897 -0.01269 -0.00162 0.00000 -0.00162 2.69735 R35 2.92164 -0.01568 0.00246 0.00000 0.00247 2.92410 R36 2.04034 0.00937 0.00155 0.00000 0.00155 2.04190 R37 2.67614 -0.00288 0.00004 0.00000 0.00004 2.67618 R38 2.04799 0.00814 0.00152 0.00000 0.00152 2.04951 R39 2.71854 0.01835 -0.00116 0.00000 -0.00116 2.71738 R40 1.84570 -0.01252 -0.00293 0.00000 -0.00293 1.84277 R41 1.84145 -0.00019 -0.00104 0.00000 -0.00104 1.84041 R42 2.50496 0.00707 0.01487 0.00000 0.01487 2.51983 R43 2.28727 0.00788 0.00431 0.00000 0.00431 2.29158 R44 2.73560 -0.00519 0.00477 0.00000 0.00477 2.74037 R45 2.03599 0.00897 0.00172 0.00000 0.00172 2.03771 R46 2.03169 0.01149 0.00443 0.00000 0.00443 2.03612 R47 2.05497 0.00454 0.00144 0.00000 0.00144 2.05642 R48 2.91579 0.00606 -0.01179 0.00000 -0.01179 2.90400 R49 2.04417 0.01003 0.00334 0.00000 0.00334 2.04751 R50 2.69276 -0.00196 0.00093 0.00000 0.00093 2.69369 R51 2.89184 0.01310 -0.00299 0.00000 -0.00299 2.88885 R52 2.90294 -0.01359 0.00248 0.00000 0.00249 2.90543 R53 2.04940 0.00824 0.00175 0.00000 0.00175 2.05115 R54 2.71021 -0.01699 0.00715 0.00000 0.00715 2.71736 R55 2.62113 0.00014 0.00434 0.00000 0.00434 2.62547 R56 2.94353 -0.00322 0.00412 0.00000 0.00412 2.94764 R57 2.05287 0.00750 0.00249 0.00000 0.00249 2.05537 R58 2.70896 -0.00430 -0.00086 0.00000 -0.00086 2.70810 R59 2.94124 0.06417 0.00730 0.00000 0.00730 2.94854 R60 2.04309 0.00852 0.00338 0.00000 0.00338 2.04647 R61 2.70745 -0.03237 -0.00422 0.00000 -0.00422 2.70322 R62 2.03298 0.00956 0.00185 0.00000 0.00185 2.03483 R63 1.84282 -0.00025 -0.00293 0.00000 -0.00293 1.83988 R64 1.83379 -0.00108 -0.00032 0.00000 -0.00032 1.83347 R65 1.84105 0.00094 -0.00166 0.00000 -0.00166 1.83939 R66 2.51083 0.01321 0.02045 0.00000 0.02045 2.53128 R67 2.27927 0.00973 0.00550 0.00000 0.00550 2.28477 R68 2.72942 0.00051 0.00521 0.00000 0.00521 2.73463 R69 2.04131 0.00828 0.00243 0.00000 0.00243 2.04375 R70 2.03961 0.00570 -0.00014 0.00000 -0.00014 2.03947 R71 2.04425 0.00463 0.00008 0.00000 0.00008 2.04433 A1 2.16399 -0.00838 -0.00171 0.00000 -0.00170 2.16229 A2 2.09987 -0.02047 -0.00826 0.00000 -0.00827 2.09161 A3 2.01918 0.02882 0.00988 0.00000 0.00988 2.02905 A4 1.93388 0.00135 -0.00006 0.00000 -0.00007 1.93381 A5 1.95671 0.00110 0.00503 0.00000 0.00505 1.96176 A6 1.91249 -0.00788 -0.01874 0.00000 -0.01874 1.89375 A7 1.82445 -0.00179 0.00503 0.00000 0.00504 1.82949 A8 1.88621 0.00320 0.01255 0.00000 0.01255 1.89876 A9 1.94754 0.00457 -0.00230 0.00000 -0.00229 1.94525 A10 1.94188 -0.00277 -0.00189 0.00000 -0.00188 1.93999 A11 1.86709 -0.00009 0.00977 0.00000 0.00978 1.87687 A12 1.96989 0.00236 -0.01437 0.00000 -0.01437 1.95552 A13 1.86265 0.00217 0.00749 0.00000 0.00750 1.87015 A14 1.87189 -0.00115 0.00603 0.00000 0.00604 1.87794 A15 1.94836 -0.00055 -0.00625 0.00000 -0.00625 1.94211 A16 1.91292 -0.00023 -0.00249 0.00000 -0.00248 1.91044 A17 1.85697 0.00190 0.00329 0.00000 0.00329 1.86026 A18 1.94708 -0.00164 0.00161 0.00000 0.00161 1.94869 A19 1.92062 0.00019 0.00352 0.00000 0.00351 1.92414 A20 1.90622 0.00001 -0.00456 0.00000 -0.00457 1.90165 A21 1.91965 -0.00020 -0.00111 0.00000 -0.00111 1.91854 A22 2.12218 0.00556 0.00257 0.00000 0.00258 2.12476 A23 2.06897 -0.00214 0.00546 0.00000 0.00545 2.07442 A24 2.09191 -0.00343 -0.00805 0.00000 -0.00806 2.08386 A25 2.07823 0.00320 -0.00164 0.00000 -0.00163 2.07659 A26 2.05430 0.00643 0.00276 0.00000 0.00276 2.05706 A27 1.91363 -0.00060 -0.00553 0.00000 -0.00553 1.90810 A28 1.84713 -0.00055 0.00342 0.00000 0.00342 1.85055 A29 2.07388 0.06189 0.02048 0.00000 0.02048 2.09436 A30 2.09507 -0.02511 -0.01492 0.00000 -0.01492 2.08015 A31 2.11418 -0.03674 -0.00560 0.00000 -0.00560 2.10858 A32 2.19039 0.05799 0.00588 0.00000 0.00588 2.19628 A33 1.94912 0.00292 -0.00067 0.00000 -0.00067 1.94845 A34 1.82944 -0.00605 0.00400 0.00000 0.00400 1.83344 A35 1.94956 0.00001 0.00299 0.00000 0.00299 1.95255 A36 1.91327 -0.00044 -0.00354 0.00000 -0.00354 1.90973 A37 1.91184 0.00276 0.00094 0.00000 0.00094 1.91278 A38 1.90871 0.00041 -0.00392 0.00000 -0.00392 1.90479 A39 1.83374 0.00737 0.01391 0.00000 0.01391 1.84765 A40 1.95563 0.00214 0.00584 0.00000 0.00584 1.96146 A41 1.99774 -0.00666 0.01197 0.00000 0.01199 2.00972 A42 1.91829 0.00140 -0.02168 0.00000 -0.02167 1.89663 A43 1.88836 -0.00001 -0.00049 0.00000 -0.00039 1.88797 A44 1.86875 -0.00387 -0.01147 0.00000 -0.01144 1.85731 A45 1.88872 0.00047 0.01377 0.00000 0.01389 1.90261 A46 1.93519 -0.05209 -0.00341 0.00000 -0.00345 1.93174 A47 1.98213 0.17623 0.02497 0.00000 0.02514 2.00727 A48 1.91452 0.00912 0.00115 0.00000 0.00115 1.91567 A49 1.79636 -0.07339 0.01405 0.00000 0.01426 1.81061 A50 1.94065 -0.06242 -0.04922 0.00000 -0.04928 1.89137 A51 1.94056 0.02571 0.00371 0.00000 0.00373 1.94429 A52 1.87922 -0.01337 0.00207 0.00000 0.00212 1.88133 A53 1.92787 0.02862 -0.00672 0.00000 -0.00670 1.92116 A54 1.85178 0.00002 0.01741 0.00000 0.01741 1.86918 A55 1.93204 -0.07210 -0.01483 0.00000 -0.01480 1.91724 A56 1.93039 0.03216 -0.00052 0.00000 -0.00055 1.92984 A57 1.94235 0.00032 0.00786 0.00000 0.00787 1.95022 A58 1.82536 -0.00010 0.00675 0.00000 0.00676 1.83212 A59 1.99093 -0.00445 -0.00356 0.00000 -0.00357 1.98736 A60 1.91140 -0.00989 -0.00418 0.00000 -0.00416 1.90724 A61 1.91898 0.01199 0.00161 0.00000 0.00161 1.92059 A62 1.87006 0.00087 -0.00931 0.00000 -0.00931 1.86074 A63 1.95286 0.00352 0.00010 0.00000 0.00012 1.95298 A64 1.88429 0.01002 -0.00443 0.00000 -0.00443 1.87986 A65 1.91815 -0.00327 -0.00321 0.00000 -0.00322 1.91493 A66 1.88440 -0.01703 -0.00476 0.00000 -0.00476 1.87963 A67 1.91195 0.00438 0.00662 0.00000 0.00661 1.91856 A68 1.91141 0.00222 0.00563 0.00000 0.00563 1.91704 A69 2.02875 0.03152 0.01201 0.00000 0.01205 2.04080 A70 2.11347 0.16530 -0.03132 0.00000 -0.03132 2.08215 A71 1.84231 0.03200 0.00021 0.00000 0.00021 1.84252 A72 1.84180 0.00133 0.00700 0.00000 0.00700 1.84880 A73 2.04811 0.00309 0.00385 0.00000 0.00398 2.05209 A74 2.13266 0.00467 0.00367 0.00000 0.00380 2.13647 A75 2.10010 -0.00756 -0.00582 0.00000 -0.00570 2.09440 A76 2.15751 -0.00456 -0.00088 0.00000 -0.00088 2.15663 A77 1.84267 -0.00249 0.00306 0.00000 0.00306 1.84573 A78 1.95032 -0.00185 0.00689 0.00000 0.00690 1.95721 A79 1.92358 -0.00049 0.00528 0.00000 0.00529 1.92886 A80 1.89771 0.00269 -0.00554 0.00000 -0.00554 1.89217 A81 1.90370 0.00183 -0.00330 0.00000 -0.00330 1.90040 A82 1.94254 0.00032 -0.00641 0.00000 -0.00640 1.93614 A83 1.85923 0.00651 -0.00121 0.00000 -0.00123 1.85800 A84 1.93953 0.02217 0.00372 0.00000 0.00371 1.94324 A85 1.97193 -0.02669 -0.02033 0.00000 -0.02035 1.95158 A86 1.93138 -0.00684 -0.01129 0.00000 -0.01127 1.92011 A87 1.80343 0.00325 0.01177 0.00000 0.01179 1.81521 A88 1.95142 0.00026 0.01660 0.00000 0.01660 1.96801 A89 1.92060 0.00692 0.00209 0.00000 0.00209 1.92268 A90 1.93241 -0.01556 0.00371 0.00000 0.00372 1.93613 A91 1.93654 0.00513 -0.00101 0.00000 -0.00102 1.93552 A92 1.89327 0.01117 0.00178 0.00000 0.00179 1.89505 A93 1.83455 -0.00120 -0.00317 0.00000 -0.00317 1.83138 A94 1.94361 -0.00518 -0.00365 0.00000 -0.00365 1.93996 A95 1.98126 0.00919 0.00314 0.00000 0.00314 1.98440 A96 1.87807 0.00338 -0.00258 0.00000 -0.00258 1.87550 A97 1.83355 -0.00850 -0.00081 0.00000 -0.00080 1.83275 A98 1.87552 -0.00631 0.00017 0.00000 0.00016 1.87568 A99 1.95355 0.00116 0.00134 0.00000 0.00134 1.95489 A100 1.94156 0.00146 -0.00150 0.00000 -0.00150 1.94006 A101 1.95669 0.00993 -0.00390 0.00000 -0.00390 1.95279 A102 1.85998 0.00358 0.00798 0.00000 0.00799 1.86797 A103 1.96169 -0.07886 -0.00500 0.00000 -0.00501 1.95667 A104 1.89510 -0.01340 0.00418 0.00000 0.00417 1.89928 A105 1.94495 0.06608 0.00418 0.00000 0.00419 1.94914 A106 1.83822 0.01151 -0.00705 0.00000 -0.00705 1.83117 A107 1.88598 -0.00645 -0.00168 0.00000 -0.00161 1.88437 A108 1.91104 0.04710 0.01964 0.00000 0.01965 1.93070 A109 1.93134 -0.02448 -0.00942 0.00000 -0.00929 1.92204 A110 1.86676 -0.05390 0.00365 0.00000 0.00366 1.87042 A111 1.94053 -0.00399 -0.02585 0.00000 -0.02584 1.91470 A112 1.92656 0.04097 0.01350 0.00000 0.01351 1.94007 A113 2.06593 0.00175 -0.00458 0.00000 -0.00457 2.06136 A114 1.83062 0.00429 -0.00360 0.00000 -0.00360 1.82702 A115 1.90600 -0.00152 -0.00097 0.00000 -0.00097 1.90503 A116 1.84848 -0.00598 0.00229 0.00000 0.00229 1.85077 A117 2.11012 0.03156 0.02431 0.00000 0.02437 2.13449 A118 2.03623 -0.00779 -0.00890 0.00000 -0.00884 2.02739 A119 2.13684 -0.02377 -0.01609 0.00000 -0.01604 2.12080 A120 2.17124 0.02885 0.02357 0.00000 0.02357 2.19481 A121 1.83129 -0.00412 0.00173 0.00000 0.00173 1.83302 A122 1.94150 0.00074 0.00565 0.00000 0.00565 1.94716 A123 1.93409 -0.00015 0.00581 0.00000 0.00581 1.93990 A124 1.91854 0.00086 -0.00578 0.00000 -0.00578 1.91276 A125 1.92267 0.00071 -0.00683 0.00000 -0.00683 1.91584 A126 1.91444 0.00176 -0.00084 0.00000 -0.00083 1.91361 D1 -0.01553 0.00164 -0.00250 0.00000 -0.00251 -0.01804 D2 3.10879 0.00069 -0.00378 0.00000 -0.00378 3.10500 D3 -3.13747 0.00290 0.00217 0.00000 0.00217 -3.13529 D4 -0.01315 0.00195 0.00089 0.00000 0.00089 -0.01225 D5 0.08338 -0.00271 -0.01264 0.00000 -0.01264 0.07074 D6 -3.07704 -0.00440 -0.01735 0.00000 -0.01735 -3.09439 D7 -3.04963 -0.00438 -0.01061 0.00000 -0.01061 -3.06024 D8 0.08050 -0.00075 -0.01413 0.00000 -0.01413 0.06637 D9 0.11005 -0.00286 -0.00617 0.00000 -0.00617 0.10388 D10 -3.04300 0.00076 -0.00969 0.00000 -0.00969 -3.05269 D11 2.95573 0.00024 0.00527 0.00000 0.00527 2.96100 D12 0.92756 -0.00083 -0.00850 0.00000 -0.00849 0.91907 D13 -1.22210 -0.00158 0.00174 0.00000 0.00173 -1.22037 D14 0.92474 0.00092 -0.00417 0.00000 -0.00417 0.92058 D15 -1.10343 -0.00015 -0.01794 0.00000 -0.01793 -1.12136 D16 3.03010 -0.00090 -0.00770 0.00000 -0.00771 3.02239 D17 -1.24764 0.00004 0.00890 0.00000 0.00890 -1.23874 D18 3.00737 -0.00103 -0.00487 0.00000 -0.00486 3.00251 D19 0.85771 -0.00178 0.00537 0.00000 0.00536 0.86307 D20 -0.53885 -0.00016 0.01381 0.00000 0.01381 -0.52504 D21 -2.63480 -0.00126 0.00798 0.00000 0.00799 -2.62681 D22 1.61396 -0.00624 -0.00865 0.00000 -0.00864 1.60532 D23 -2.58820 -0.00386 -0.00555 0.00000 -0.00558 -2.59378 D24 -0.47924 -0.00493 -0.00926 0.00000 -0.00924 -0.48849 D25 1.51727 -0.00277 0.00295 0.00000 0.00296 1.52023 D26 -0.83441 -0.00133 -0.00662 0.00000 -0.00662 -0.84103 D27 1.24165 -0.00014 -0.00190 0.00000 -0.00190 1.23976 D28 -2.94786 -0.00012 -0.00026 0.00000 -0.00026 -2.94811 D29 1.19649 -0.00164 0.00851 0.00000 0.00852 1.20501 D30 -3.01063 -0.00045 0.01324 0.00000 0.01324 -2.99739 D31 -0.91696 -0.00043 0.01488 0.00000 0.01488 -0.90208 D32 -2.99649 -0.00174 0.00841 0.00000 0.00840 -2.98809 D33 -0.92043 -0.00055 0.01313 0.00000 0.01312 -0.90731 D34 1.17324 -0.00053 0.01477 0.00000 0.01476 1.18801 D35 0.73427 0.00054 0.01606 0.00000 0.01605 0.75031 D36 2.87913 -0.00224 0.00870 0.00000 0.00870 2.88782 D37 -1.36956 -0.00061 0.01792 0.00000 0.01794 -1.35162 D38 0.40912 0.00100 0.01140 0.00000 0.01139 0.42051 D39 -2.71498 0.00195 0.01255 0.00000 0.01255 -2.70243 D40 -1.62721 -0.00128 0.00682 0.00000 0.00681 -1.62040 D41 1.53187 -0.00033 0.00797 0.00000 0.00797 1.53984 D42 2.54707 -0.00117 0.00889 0.00000 0.00889 2.55596 D43 -0.57703 -0.00022 0.01004 0.00000 0.01004 -0.56699 D44 -0.94595 -0.00082 -0.00288 0.00000 -0.00287 -0.94882 D45 -3.06330 0.00052 0.00227 0.00000 0.00227 -3.06103 D46 1.11039 0.00040 0.00150 0.00000 0.00151 1.11190 D47 2.04943 -0.00123 0.01719 0.00000 0.01719 2.06662 D48 -2.16258 -0.01370 0.00862 0.00000 0.00862 -2.15396 D49 -0.07872 -0.00691 0.01094 0.00000 0.01094 -0.06778 D50 0.09988 0.00166 -0.00942 0.00000 -0.00942 0.09047 D51 -3.03012 -0.00210 -0.00578 0.00000 -0.00578 -3.03590 D52 0.97093 0.00249 0.00640 0.00000 0.00640 0.97733 D53 3.04120 -0.00014 0.00422 0.00000 0.00422 3.04541 D54 -1.17693 -0.00324 0.00347 0.00000 0.00347 -1.17346 D55 3.03438 -0.00113 -0.00739 0.00000 -0.00738 3.02700 D56 0.96327 -0.00470 0.00097 0.00000 0.00099 0.96426 D57 -1.11711 0.00014 -0.00678 0.00000 -0.00676 -1.12387 D58 0.95205 -0.00851 0.00702 0.00000 0.00703 0.95907 D59 -1.11906 -0.01208 0.01538 0.00000 0.01539 -1.10367 D60 3.08375 -0.00723 0.00764 0.00000 0.00765 3.09139 D61 -1.17997 0.00006 0.00850 0.00000 0.00849 -1.17149 D62 3.03210 -0.00351 0.01686 0.00000 0.01685 3.04896 D63 0.95173 0.00133 0.00911 0.00000 0.00911 0.96084 D64 0.42830 0.01551 -0.00387 0.00000 -0.00389 0.42441 D65 -1.60362 0.00421 -0.01078 0.00000 -0.01083 -1.61446 D66 2.63231 0.00567 0.00694 0.00000 0.00698 2.63929 D67 -2.70108 -0.00730 -0.10633 0.00000 -0.10630 -2.80738 D68 0.36755 -0.00433 -0.05653 0.00000 -0.05653 0.31102 D69 -0.66340 -0.00207 -0.08175 0.00000 -0.08173 -0.74513 D70 2.40524 0.00089 -0.03195 0.00000 -0.03196 2.37328 D71 1.40342 -0.00251 -0.11329 0.00000 -0.11330 1.29011 D72 -1.81114 0.00045 -0.06349 0.00000 -0.06353 -1.87467 D73 1.04769 -0.00883 0.02206 0.00000 0.02208 1.06977 D74 -0.97382 -0.01497 -0.00228 0.00000 -0.00225 -0.97606 D75 -3.08333 -0.06290 0.00104 0.00000 0.00108 -3.08225 D76 -1.05275 0.01116 0.01391 0.00000 0.01390 -1.03885 D77 -3.07425 0.00503 -0.01043 0.00000 -0.01043 -3.08468 D78 1.09942 -0.04291 -0.00711 0.00000 -0.00710 1.09232 D79 3.03047 -0.00132 0.06349 0.00000 0.06340 3.09387 D80 1.00896 -0.00745 0.03915 0.00000 0.03908 1.04804 D81 -1.10055 -0.05539 0.04247 0.00000 0.04240 -1.05815 D82 0.64670 -0.02784 -0.00604 0.00000 -0.00599 0.64071 D83 -1.43833 -0.00161 -0.02174 0.00000 -0.02180 -1.46013 D84 2.86958 0.11644 -0.01264 0.00000 -0.01275 2.85682 D85 1.35148 -0.07161 -0.11225 0.00000 -0.11216 1.23933 D86 -2.89414 -0.03137 -0.07350 0.00000 -0.07357 -2.96772 D87 -0.84559 -0.09015 -0.08690 0.00000 -0.08691 -0.93250 D88 0.33532 0.01730 -0.00369 0.00000 -0.00368 0.33163 D89 2.39750 0.00567 -0.00063 0.00000 -0.00063 2.39687 D90 -1.84825 0.00436 -0.00951 0.00000 -0.00949 -1.85774 D91 2.37367 0.01473 0.01118 0.00000 0.01115 2.38482 D92 -1.84733 0.00310 0.01424 0.00000 0.01421 -1.83313 D93 0.19011 0.00179 0.00536 0.00000 0.00534 0.19545 D94 -1.81446 0.01365 0.01266 0.00000 0.01266 -1.80180 D95 0.24772 0.00202 0.01572 0.00000 0.01572 0.26344 D96 2.28516 0.00071 0.00684 0.00000 0.00685 2.29201 D97 1.64154 0.00857 0.04865 0.00000 0.04868 1.69023 D98 -2.48454 0.01109 0.03871 0.00000 0.03868 -2.44586 D99 -0.43719 -0.01352 0.05067 0.00000 0.05066 -0.38653 D100 -1.44745 -0.00401 -0.00418 0.00000 -0.00416 -1.45160 D101 0.66689 -0.00381 -0.00926 0.00000 -0.00924 0.65765 D102 2.74761 -0.00727 -0.00089 0.00000 -0.00087 2.74674 D103 2.82616 0.00184 -0.01443 0.00000 -0.01443 2.81173 D104 -1.34269 0.00203 -0.01952 0.00000 -0.01952 -1.36220 D105 0.73803 -0.00143 -0.01114 0.00000 -0.01115 0.72689 D106 0.77580 -0.00040 -0.00163 0.00000 -0.00162 0.77418 D107 2.89014 -0.00020 -0.00671 0.00000 -0.00671 2.88343 D108 -1.31233 -0.00366 0.00166 0.00000 0.00166 -1.31066 D109 1.48806 0.00279 -0.01404 0.00000 -0.01404 1.47402 D110 -0.70785 -0.00396 -0.02314 0.00000 -0.02314 -0.73099 D111 -2.78375 0.00076 -0.01363 0.00000 -0.01363 -2.79738 D112 2.44870 -0.13858 -0.18363 0.00000 -0.18364 2.26506 D113 -1.80713 -0.18094 -0.16943 0.00000 -0.16945 -1.97658 D114 0.32032 -0.11431 -0.14543 0.00000 -0.14540 0.17491 D115 0.05613 -0.00221 -0.07058 0.00000 -0.07054 -0.01441 D116 -3.01393 -0.00564 -0.11943 0.00000 -0.11946 -3.13340 D117 -2.89362 -0.00026 -0.00954 0.00000 -0.00954 -2.90317 D118 -0.83342 0.00050 -0.01068 0.00000 -0.01068 -0.84410 D119 1.33609 -0.00077 -0.01008 0.00000 -0.01008 1.32601 D120 3.00632 0.02340 0.00856 0.00000 0.00860 3.01491 D121 0.95032 0.00007 -0.01563 0.00000 -0.01562 0.93470 D122 -1.15416 -0.01365 -0.01933 0.00000 -0.01933 -1.17349 D123 0.90128 0.01494 0.02091 0.00000 0.02094 0.92221 D124 -1.15472 -0.00839 -0.00328 0.00000 -0.00329 -1.15801 D125 3.02399 -0.02211 -0.00698 0.00000 -0.00699 3.01699 D126 -1.30864 0.01776 0.01182 0.00000 0.01184 -1.29680 D127 2.91854 -0.00558 -0.01237 0.00000 -0.01238 2.90616 D128 0.81407 -0.01929 -0.01607 0.00000 -0.01609 0.79798 D129 0.72745 0.02712 0.00928 0.00000 0.00929 0.73674 D130 -1.33446 0.00932 0.01564 0.00000 0.01567 -1.31879 D131 2.94861 0.00935 -0.00181 0.00000 -0.00183 2.94678 D132 1.72527 0.00251 -0.01015 0.00000 -0.01014 1.71513 D133 -1.41600 0.00407 0.02322 0.00000 0.02322 -1.39278 D134 -2.55586 -0.00011 -0.01425 0.00000 -0.01421 -2.57007 D135 0.58606 0.00144 0.01912 0.00000 0.01915 0.60521 D136 -0.47832 -0.00617 -0.01210 0.00000 -0.01213 -0.49045 D137 2.66360 -0.00462 0.02127 0.00000 0.02122 2.68482 D138 1.15154 -0.00441 0.01575 0.00000 0.01574 1.16728 D139 -0.92149 -0.00435 0.01539 0.00000 0.01539 -0.90610 D140 -2.99179 -0.00333 0.01874 0.00000 0.01874 -2.97305 D141 -0.94130 -0.01286 0.00976 0.00000 0.00976 -0.93154 D142 -3.01432 -0.01280 0.00940 0.00000 0.00940 -3.00492 D143 1.19856 -0.01178 0.01276 0.00000 0.01276 1.21132 D144 -3.10872 0.00134 0.01253 0.00000 0.01252 -3.09620 D145 1.10143 0.00140 0.01217 0.00000 0.01217 1.11360 D146 -0.96887 0.00242 0.01552 0.00000 0.01552 -0.95334 D147 0.32065 0.00881 -0.01167 0.00000 -0.01168 0.30897 D148 -1.78848 0.00269 -0.01772 0.00000 -0.01772 -1.80620 D149 2.48403 0.00042 -0.01292 0.00000 -0.01293 2.47110 D150 1.04067 -0.01124 0.03395 0.00000 0.03396 1.07463 D151 3.11617 -0.00102 0.03406 0.00000 0.03406 -3.13295 D152 -1.12037 0.00892 0.03253 0.00000 0.03252 -1.08785 D153 0.47022 0.00558 -0.00176 0.00000 -0.00175 0.46847 D154 2.54135 -0.00291 0.00613 0.00000 0.00614 2.54749 D155 -1.73671 -0.02792 -0.00023 0.00000 -0.00022 -1.73693 D156 2.54472 0.01107 -0.00297 0.00000 -0.00297 2.54174 D157 -1.66734 0.00258 0.00492 0.00000 0.00492 -1.66242 D158 0.33778 -0.02243 -0.00144 0.00000 -0.00144 0.33634 D159 -1.60189 0.00935 -0.00388 0.00000 -0.00388 -1.60577 D160 0.46924 0.00085 0.00401 0.00000 0.00401 0.47325 D161 2.47436 -0.02416 -0.00236 0.00000 -0.00235 2.47201 D162 2.75181 -0.00230 -0.00291 0.00000 -0.00291 2.74891 D163 -1.37372 0.00405 0.00122 0.00000 0.00122 -1.37250 D164 0.72474 -0.00220 0.00131 0.00000 0.00131 0.72605 D165 -1.52988 0.00865 -0.01261 0.00000 -0.01261 -1.54249 D166 0.50963 -0.00413 -0.00200 0.00000 -0.00199 0.50764 D167 2.62299 -0.01851 -0.02336 0.00000 -0.02333 2.59967 D168 2.70304 0.00687 -0.02278 0.00000 -0.02279 2.68025 D169 -1.54064 -0.00592 -0.01216 0.00000 -0.01217 -1.55281 D170 0.57273 -0.02029 -0.03353 0.00000 -0.03350 0.53922 D171 0.68609 -0.03612 -0.01908 0.00000 -0.01908 0.66701 D172 2.72560 -0.04891 -0.00846 0.00000 -0.00846 2.71713 D173 -1.44422 -0.06328 -0.02983 0.00000 -0.02980 -1.47402 D174 1.25537 0.00645 -0.02718 0.00000 -0.02718 1.22819 D175 -0.95787 0.00266 -0.02132 0.00000 -0.02131 -0.97919 D176 -3.00952 -0.02208 -0.02428 0.00000 -0.02429 -3.03381 D177 -0.07425 -0.00161 0.01008 0.00000 0.01011 -0.06414 D178 3.06700 -0.00325 -0.02498 0.00000 -0.02501 3.04199 D179 -2.88290 0.00024 -0.00508 0.00000 -0.00508 -2.88798 D180 -0.80919 -0.00079 -0.00802 0.00000 -0.00801 -0.81721 D181 1.32549 0.00187 -0.00097 0.00000 -0.00098 1.32452 Item Value Threshold Converged? Maximum Force 0.180942 0.000450 NO RMS Force 0.025919 0.000300 NO Maximum Displacement 1.343154 0.001800 NO RMS Displacement 0.290508 0.001200 NO Predicted change in Energy=-1.259472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 15:59:47 2014, MaxMem= 1048576000 cpu: 0.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.692350 -0.458332 1.349057 2 6 0 -3.430146 0.111049 -0.639866 3 6 0 -3.716275 1.574155 -0.274770 4 6 0 -3.648178 1.788093 1.231206 5 6 0 -4.448484 0.725947 1.923259 6 1 0 -4.739323 1.796971 -0.585838 7 1 0 -2.591900 1.709414 1.510771 8 1 0 -4.853278 0.922304 2.899231 9 1 0 -3.653536 -0.074731 -1.673995 10 8 0 -4.259749 -0.804393 0.084324 11 8 0 -2.053019 -0.147947 -0.416030 12 8 0 -2.791417 2.462571 -0.875713 13 1 0 -2.641999 2.195107 -1.802431 14 8 0 -4.153627 3.062378 1.602891 15 1 0 -3.656694 3.712716 1.076085 16 6 0 -5.506777 -1.489413 2.078403 17 8 0 -5.675804 -2.717728 1.544043 18 8 0 -5.990375 -1.208550 3.148854 19 6 0 -5.049933 -3.208675 0.340703 20 1 0 -3.970099 -3.135436 0.393482 21 1 0 -5.337233 -4.249740 0.279349 22 1 0 -5.406928 -2.688892 -0.541213 23 6 0 -0.257348 -0.478637 -2.075069 24 6 0 0.797771 -0.247405 0.117088 25 6 0 0.600501 -1.766826 0.213581 26 6 0 -0.794959 -2.197494 -0.344712 27 6 0 -1.407936 -1.108706 -1.257484 28 1 0 0.236341 -1.308379 -2.583666 29 1 0 0.621237 -2.037578 1.263131 30 1 0 -0.599896 -3.084900 -0.929518 31 1 0 -2.135037 -1.555866 -1.926539 32 1 0 0.040914 0.244011 0.710445 33 8 0 0.705459 0.188392 -1.241207 34 8 0 2.012963 0.233210 0.657684 35 8 0 1.636907 -2.441669 -0.499053 36 1 0 2.302113 -2.682393 0.172118 37 8 0 -1.723358 -2.569340 0.657961 38 1 0 -2.130859 -1.740043 0.965689 39 6 0 -0.695194 0.545843 -3.140061 40 8 0 0.166576 0.825849 -4.118331 41 8 0 -1.787080 1.073165 -3.124518 42 6 0 1.486484 0.233555 -4.218008 43 1 0 2.018435 0.824791 -4.946170 44 1 0 2.023418 0.278876 -3.284954 45 1 0 1.418497 -0.791106 -4.578073 46 6 0 4.010381 1.280793 -0.182234 47 6 0 4.491637 1.156066 2.222722 48 6 0 5.062330 -0.208895 1.804319 49 6 0 4.144276 -0.997166 0.820011 50 6 0 3.246331 -0.043571 -0.027860 51 1 0 4.985605 1.027840 -0.580878 52 1 0 5.166380 -0.809136 2.705361 53 1 0 4.794691 -1.549354 0.153064 54 1 0 3.044438 -0.461612 -0.999431 55 1 0 3.597854 1.019679 2.823299 56 8 0 4.152950 1.946412 1.070163 57 8 0 5.379536 1.831735 3.050595 58 1 0 6.176457 1.959187 2.505967 59 8 0 6.341058 0.084456 1.227718 60 1 0 6.897824 -0.709121 1.267676 61 8 0 3.369492 -1.996096 1.489437 62 1 0 2.710310 -1.514669 2.019669 63 6 0 3.390621 2.172134 -1.258508 64 8 0 2.552502 3.174240 -0.962547 65 8 0 3.671054 1.899852 -2.402631 66 6 0 2.063650 3.505408 0.358612 67 1 0 1.231053 4.174703 0.189855 68 1 0 1.721718 2.628330 0.886417 69 1 0 2.824192 4.007272 0.941729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1469658 0.0564355 0.0534671 Leave Link 202 at Wed Mar 26 15:59:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5290.3890961075 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 15:59:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.58D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 628 629 630 631 631 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 15:59:49 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 15:59:49 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.003937 0.015796 0.003871 Rot= 0.999999 -0.000830 0.000753 -0.000586 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.011507 -0.045363 -0.011380 Rot= 0.999993 0.002632 -0.002173 0.001481 Ang= 0.43 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.62D-01 Max alpha theta= 10.452 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 15:59:51 2014, MaxMem= 1048576000 cpu: 14.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.15277262243 DIIS: error= 8.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15277262243 IErMin= 1 ErrMin= 8.24D-04 ErrMax= 8.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.061 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=8.22D-03 OVMax= 9.52D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -2172.15344952497 Delta-E= -0.000676902537 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15344952497 IErMin= 1 ErrMin= 8.24D-04 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: 0.470D+00 0.530D+00 Coeff-En: 0.198D+00 0.802D+00 Coeff: 0.466D+00 0.534D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=7.95D-03 DE=-6.77D-04 OVMax= 9.40D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.59D-05 CP: 1.00D+00 7.72D-01 E= -2172.15394063901 Delta-E= -0.000491114038 Rises=F Damp=F DIIS: error= 9.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.15394063901 IErMin= 1 ErrMin= 8.24D-04 ErrMax= 9.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.67D-03 Coeff-Com: 0.228D-01 0.369D+00 0.608D+00 Coeff-En: 0.000D+00 0.304D+00 0.696D+00 Coeff: 0.226D-01 0.368D+00 0.609D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.95D-03 DE=-4.91D-04 OVMax= 5.92D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 8.71D-01 6.20D-01 E= -2172.15418199764 Delta-E= -0.000241358636 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15418199764 IErMin= 4 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.845D-02 0.217D+00 0.401D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.250D-01 0.975D+00 Coeff: -0.842D-02 0.216D+00 0.400D+00 0.392D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=8.65D-04 DE=-2.41D-04 OVMax= 1.78D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.15420669460 Delta-E= -0.000024696961 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15420669460 IErMin= 1 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-06 BMatP= 6.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=8.65D-04 DE=-2.47D-05 OVMax= 7.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -2172.15420988814 Delta-E= -0.000003193532 Rises=F Damp=F DIIS: error= 7.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15420988814 IErMin= 1 ErrMin= 6.94D-05 ErrMax= 7.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 6.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D+00 0.626D+00 Coeff: 0.374D+00 0.626D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=4.20D-04 DE=-3.19D-06 OVMax= 9.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.31D-06 CP: 1.00D+00 9.85D-01 E= -2172.15421015826 Delta-E= -0.000000270122 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.15421015826 IErMin= 1 ErrMin= 6.94D-05 ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 3.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01 0.483D+00 0.505D+00 Coeff: 0.123D-01 0.483D+00 0.505D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.64D-04 DE=-2.70D-07 OVMax= 5.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.17D-07 CP: 1.00D+00 1.00D+00 5.19D-01 E= -2172.15421211968 Delta-E= -0.000001961428 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15421211968 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.288D+00 0.320D+00 0.396D+00 Coeff: -0.343D-02 0.288D+00 0.320D+00 0.396D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=4.74D-05 DE=-1.96D-06 OVMax= 5.54D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.00D+00 5.31D-01 4.29D-01 E= -2172.15421219430 Delta-E= -0.000000074614 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15421219430 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.116D+00 0.130D+00 0.202D+00 0.554D+00 Coeff: -0.241D-02 0.116D+00 0.130D+00 0.202D+00 0.554D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=5.15D-06 DE=-7.46D-08 OVMax= 6.85D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 1.00D+00 5.29D-01 4.47D-01 7.47D-01 E= -2172.15421219608 Delta-E= -0.000000001780 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.15421219608 IErMin= 6 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-03 0.328D-01 0.370D-01 0.654D-01 0.248D+00 0.618D+00 Coeff: -0.851D-03 0.328D-01 0.370D-01 0.654D-01 0.248D+00 0.618D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.16D-06 DE=-1.78D-09 OVMax= 1.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.00D+00 5.30D-01 4.53D-01 7.63D-01 CP: 8.85D-01 E= -2172.15421219630 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.15421219630 IErMin= 7 ErrMin= 8.74D-08 ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03 0.429D-02 0.482D-02 0.113D-01 0.637D-01 0.299D+00 Coeff-Com: 0.617D+00 Coeff: -0.171D-03 0.429D-02 0.482D-02 0.113D-01 0.637D-01 0.299D+00 Coeff: 0.617D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=5.35D-07 DE=-2.17D-10 OVMax= 1.00D-06 SCF Done: E(RB3LYP) = -2172.15421220 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0085 KE= 2.153775834264D+03 PE=-1.566765326150D+04 EE= 6.051334118931D+03 Leave Link 502 at Wed Mar 26 16:01:55 2014, MaxMem= 1048576000 cpu: 991.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:01:56 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:01:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:02:37 2014, MaxMem= 1048576000 cpu: 330.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.92488019D+00-1.58776104D+00-9.91206895D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991017 0.003965005 -0.000099665 2 6 0.004733536 0.003700845 0.010233088 3 6 0.006512493 0.001893866 -0.003776446 4 6 -0.003025041 -0.000372088 0.001301093 5 6 0.003227885 0.002036502 -0.005442477 6 1 -0.005805680 -0.000085582 -0.002436980 7 1 0.005141943 -0.000472403 0.003056270 8 1 -0.001507830 0.000863755 0.005539090 9 1 -0.003436696 -0.002491240 -0.011843037 10 8 0.005725037 0.008393382 -0.004087941 11 8 -0.002930627 -0.000688987 0.002340474 12 8 -0.004131439 0.000072501 0.002079623 13 1 0.001391876 0.000016715 0.001910765 14 8 0.000466391 0.000599521 -0.001654953 15 1 -0.000405597 -0.001131452 0.000421505 16 6 0.008199057 -0.001093459 -0.009564636 17 8 -0.003949716 0.000902509 0.003974508 18 8 -0.005580526 -0.005320999 0.004063161 19 6 -0.001485016 -0.002650151 0.002015846 20 1 0.003551142 -0.000970412 0.000575669 21 1 -0.003530811 -0.007098695 0.002526723 22 1 -0.003067543 0.001805242 -0.002450505 23 6 -0.001525521 0.002084106 0.007541431 24 6 0.003695716 -0.005634605 -0.007871941 25 6 0.002511196 0.000997326 -0.006399381 26 6 -0.000749248 0.005413328 0.003155882 27 6 0.007495706 0.005290502 0.002151221 28 1 0.002734029 -0.005417051 -0.002082260 29 1 -0.001697191 -0.003114795 0.008407115 30 1 0.001264615 -0.007256421 -0.005315056 31 1 -0.004093530 -0.003154741 -0.005045879 32 1 -0.006635550 0.006221802 0.004809905 33 8 -0.000875766 0.003259626 0.001075188 34 8 -0.000937567 -0.005517642 0.001047900 35 8 -0.011272880 -0.003285674 -0.003259056 36 1 0.003067022 0.001917595 -0.000394929 37 8 0.005772914 0.001664524 0.001145840 38 1 -0.000480785 -0.000172572 -0.000272292 39 6 0.006827034 -0.005939670 0.005121941 40 8 0.000904115 0.001998514 -0.001819860 41 8 -0.005135650 0.002222378 -0.003669223 42 6 -0.006383909 -0.001420097 0.000459852 43 1 0.001579971 0.006075298 -0.005514780 44 1 0.001888690 0.001662217 0.007487865 45 1 -0.002478893 -0.004453446 -0.001266642 46 6 -0.003419098 -0.000636834 0.009955139 47 6 -0.000023698 -0.004490306 -0.005446757 48 6 -0.000832767 0.000381889 -0.003277344 49 6 -0.005209022 0.007296186 0.002435094 50 6 0.003860343 0.004614494 0.005080727 51 1 0.008461451 -0.000976784 -0.003003837 52 1 0.002233997 -0.003512022 0.005345108 53 1 0.004269927 -0.002671340 -0.005575496 54 1 -0.001255290 -0.004849055 -0.006358073 55 1 -0.007283321 -0.001927637 0.002354182 56 8 0.005945617 0.001978152 0.004345346 57 8 -0.001536491 0.004824932 -0.008286568 58 1 0.002862797 -0.000888535 0.002190257 59 8 -0.002100308 -0.001948727 -0.000981912 60 1 -0.001238047 0.000529195 0.000452203 61 8 0.004504447 0.003230782 0.006701841 62 1 -0.000615078 -0.000272434 -0.000185382 63 6 -0.005105740 0.000830127 0.014737802 64 8 0.002283345 0.000436367 -0.004673240 65 8 -0.002859744 0.003400327 -0.009926450 66 6 0.001583163 -0.001061144 -0.003677292 67 1 -0.005063006 0.004149557 -0.003947812 68 1 -0.001265253 -0.006232934 0.002012839 69 1 0.005243402 0.002480866 0.001555610 ------------------------------------------------------------------- Cartesian Forces: Max 0.014737802 RMS 0.004308763 Leave Link 716 at Wed Mar 26 16:02:37 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038435088 RMS 0.004633890 Search for a local minimum. Step number 5 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46339D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00300 0.00554 0.00575 0.00593 Eigenvalues --- 0.00687 0.00737 0.00946 0.00986 0.00994 Eigenvalues --- 0.01012 0.01044 0.01076 0.01313 0.01325 Eigenvalues --- 0.01334 0.01394 0.01397 0.01447 0.01450 Eigenvalues --- 0.01474 0.01483 0.01514 0.01541 0.01552 Eigenvalues --- 0.01573 0.01598 0.01740 0.01794 0.02059 Eigenvalues --- 0.02179 0.02257 0.02269 0.02843 0.02949 Eigenvalues --- 0.03130 0.03248 0.03887 0.04124 0.04225 Eigenvalues --- 0.04410 0.04465 0.04484 0.04607 0.04734 Eigenvalues --- 0.04789 0.05015 0.05034 0.05053 0.05176 Eigenvalues --- 0.05241 0.05365 0.05607 0.05638 0.05917 Eigenvalues --- 0.06111 0.06169 0.06368 0.06598 0.06677 Eigenvalues --- 0.06691 0.06780 0.06874 0.06902 0.07142 Eigenvalues --- 0.07324 0.07551 0.07907 0.08252 0.09357 Eigenvalues --- 0.09389 0.09546 0.09873 0.09973 0.10034 Eigenvalues --- 0.10189 0.10685 0.10710 0.10713 0.10897 Eigenvalues --- 0.11093 0.11726 0.13544 0.13556 0.14420 Eigenvalues --- 0.15488 0.15561 0.15857 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16178 0.16816 Eigenvalues --- 0.16997 0.17816 0.18276 0.18608 0.19097 Eigenvalues --- 0.19421 0.19735 0.19901 0.20119 0.20328 Eigenvalues --- 0.20579 0.21182 0.22355 0.23866 0.24298 Eigenvalues --- 0.24995 0.24996 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25768 0.25875 Eigenvalues --- 0.26818 0.27046 0.27615 0.27793 0.27820 Eigenvalues --- 0.27854 0.28184 0.28320 0.28447 0.30142 Eigenvalues --- 0.30324 0.30414 0.30501 0.30556 0.30704 Eigenvalues --- 0.30776 0.30843 0.30878 0.30926 0.30955 Eigenvalues --- 0.31035 0.31155 0.31237 0.31432 0.31549 Eigenvalues --- 0.31594 0.31649 0.31705 0.31786 0.31840 Eigenvalues --- 0.31861 0.31873 0.32675 0.33349 0.33891 Eigenvalues --- 0.37806 0.38950 0.40019 0.40574 0.40983 Eigenvalues --- 0.41151 0.41159 0.41240 0.41291 0.41899 Eigenvalues --- 0.42364 0.42680 0.42886 0.42993 0.43335 Eigenvalues --- 0.43659 0.43806 0.44381 0.46074 0.46219 Eigenvalues --- 0.47876 0.52689 0.53405 0.53461 0.53574 Eigenvalues --- 0.53601 0.53611 0.53736 0.53852 0.53888 Eigenvalues --- 0.54398 0.66775 0.85999 0.88041 0.88833 Eigenvalues --- 0.95271 RFO step: Lambda=-4.02019311D-02 EMin= 2.96945268D-03 Quartic linear search produced a step of -0.35105. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.15233185 RMS(Int)= 0.00337057 Iteration 2 RMS(Cart)= 0.01189317 RMS(Int)= 0.00006872 Iteration 3 RMS(Cart)= 0.00005525 RMS(Int)= 0.00006581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006581 ITry= 1 IFail=0 DXMaxC= 7.95D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52948 0.00319 -0.00011 0.00691 0.00680 2.53628 R2 2.60923 0.00200 0.00007 0.00428 0.00434 2.61357 R3 2.83985 0.01362 -0.00139 0.02141 0.02001 2.85987 R4 2.90050 0.00038 -0.00068 0.00446 0.00379 2.90428 R5 2.02989 0.01255 -0.00019 0.04092 0.04074 2.07062 R6 2.70615 -0.00181 0.00082 -0.00964 -0.00882 2.69734 R7 2.68159 -0.00285 0.00122 -0.01024 -0.00902 2.67257 R8 2.87733 0.00139 0.00020 0.00784 0.00803 2.88536 R9 2.06408 0.00611 0.00022 0.02094 0.02116 2.08524 R10 2.67633 -0.00342 0.00024 -0.00706 -0.00681 2.66952 R11 2.83306 -0.00161 -0.00005 -0.00572 -0.00576 2.82730 R12 2.07015 0.00577 0.00034 0.02010 0.02044 2.09060 R13 2.68410 -0.00082 -0.00009 -0.00197 -0.00206 2.68204 R14 2.03085 0.00576 0.00013 0.01814 0.01827 2.04912 R15 2.70385 0.00004 0.00005 -0.00115 -0.00111 2.70274 R16 1.84446 -0.00161 -0.00005 -0.00387 -0.00392 1.84055 R17 1.83936 -0.00119 -0.00005 -0.00309 -0.00314 1.83622 R18 2.55139 0.00571 0.00184 0.00148 0.00333 2.55472 R19 2.28228 0.00460 0.00081 0.00890 0.00970 2.29198 R20 2.72591 -0.00116 0.00027 -0.00982 -0.00954 2.71636 R21 2.04771 0.00350 0.00005 0.01750 0.01755 2.06526 R22 2.04416 0.00762 0.00027 0.02463 0.02489 2.06905 R23 2.04876 0.00387 0.00020 0.01665 0.01685 2.06561 R24 2.92101 -0.00709 0.00138 -0.02574 -0.02437 2.89664 R25 2.06220 0.00632 0.00038 0.02257 0.02295 2.08515 R26 2.71704 -0.00334 -0.00087 0.00344 0.00262 2.71966 R27 2.91256 0.00036 -0.00109 -0.00039 -0.00148 2.91108 R28 2.90112 0.00319 0.00035 0.00697 0.00727 2.90840 R29 2.04090 0.01012 0.00016 0.03484 0.03500 2.07590 R30 2.70132 -0.00202 -0.00040 0.00290 0.00252 2.70384 R31 2.67243 0.00295 0.00039 0.00267 0.00306 2.67549 R32 2.95455 -0.00467 0.00091 -0.01974 -0.01885 2.93570 R33 2.04867 0.00888 -0.00006 0.02895 0.02889 2.07756 R34 2.69735 -0.00349 -0.00020 -0.00630 -0.00650 2.69085 R35 2.92410 0.00051 0.00031 -0.00511 -0.00479 2.91931 R36 2.04190 0.00906 0.00019 0.03104 0.03123 2.07313 R37 2.67618 -0.00324 0.00000 -0.00718 -0.00718 2.66900 R38 2.04951 0.00716 0.00019 0.02422 0.02441 2.07392 R39 2.71738 0.00122 -0.00014 0.00026 0.00011 2.71749 R40 1.84277 0.00134 -0.00037 0.00027 -0.00009 1.84267 R41 1.84041 -0.00003 -0.00013 -0.00094 -0.00107 1.83934 R42 2.51983 -0.00161 0.00185 -0.00398 -0.00212 2.51771 R43 2.29158 0.00555 0.00054 0.00965 0.01019 2.30177 R44 2.74037 -0.00576 0.00059 -0.01935 -0.01876 2.72161 R45 2.03771 0.00784 0.00021 0.02585 0.02606 2.06377 R46 2.03612 0.00749 0.00055 0.01983 0.02038 2.05651 R47 2.05642 0.00476 0.00018 0.01735 0.01753 2.07394 R48 2.90400 0.00222 -0.00147 0.02072 0.01918 2.92318 R49 2.04751 0.00895 0.00042 0.03108 0.03149 2.07900 R50 2.69369 -0.00195 0.00012 -0.00634 -0.00623 2.68746 R51 2.88885 0.00717 -0.00037 0.00573 0.00536 2.89420 R52 2.90543 -0.00137 0.00031 -0.00212 -0.00178 2.90366 R53 2.05115 0.00754 0.00022 0.02551 0.02573 2.07688 R54 2.71736 -0.00587 0.00089 -0.01841 -0.01748 2.69988 R55 2.62547 -0.00087 0.00054 -0.00145 -0.00090 2.62457 R56 2.94764 -0.00452 0.00051 -0.01764 -0.01709 2.93055 R57 2.05537 0.00658 0.00031 0.02279 0.02310 2.07847 R58 2.70810 -0.00306 -0.00011 -0.00849 -0.00859 2.69950 R59 2.94854 0.00053 0.00091 -0.01039 -0.00950 2.93903 R60 2.04647 0.00736 0.00042 0.02559 0.02601 2.07248 R61 2.70322 -0.00112 -0.00053 -0.00467 -0.00520 2.69802 R62 2.03483 0.00786 0.00023 0.02771 0.02794 2.06277 R63 1.83988 0.00100 -0.00037 0.00124 0.00088 1.84076 R64 1.83347 -0.00112 -0.00004 -0.00284 -0.00288 1.83059 R65 1.83939 0.00018 -0.00021 -0.00064 -0.00085 1.83854 R66 2.53128 -0.00385 0.00255 -0.01145 -0.00890 2.52238 R67 2.28477 0.00796 0.00069 0.01127 0.01196 2.29673 R68 2.73463 -0.00402 0.00065 -0.01569 -0.01504 2.71959 R69 2.04375 0.00708 0.00030 0.02330 0.02360 2.06735 R70 2.03947 0.00645 -0.00002 0.02388 0.02386 2.06333 R71 2.04433 0.00568 0.00001 0.02151 0.02152 2.06585 A1 2.16229 -0.00524 -0.00022 -0.00789 -0.00811 2.15418 A2 2.09161 -0.01102 -0.00103 -0.01446 -0.01550 2.07611 A3 2.02905 0.01624 0.00123 0.02220 0.02342 2.05248 A4 1.93381 0.00071 -0.00001 0.00508 0.00504 1.93886 A5 1.96176 0.00104 0.00062 0.00682 0.00745 1.96921 A6 1.89375 -0.00184 -0.00234 0.00583 0.00349 1.89724 A7 1.82949 -0.00117 0.00062 -0.00650 -0.00590 1.82359 A8 1.89876 0.00074 0.00156 0.00441 0.00590 1.90466 A9 1.94525 0.00061 -0.00029 -0.01597 -0.01627 1.92898 A10 1.93999 -0.00180 -0.00024 -0.00853 -0.00875 1.93124 A11 1.87687 -0.00099 0.00121 -0.00737 -0.00613 1.87074 A12 1.95552 0.00358 -0.00179 0.01970 0.01783 1.97335 A13 1.87015 0.00186 0.00093 0.01123 0.01215 1.88231 A14 1.87794 -0.00259 0.00075 -0.01580 -0.01497 1.86297 A15 1.94211 -0.00011 -0.00078 0.00059 -0.00017 1.94195 A16 1.91044 -0.00012 -0.00031 0.00165 0.00133 1.91177 A17 1.86026 0.00136 0.00041 0.00867 0.00906 1.86933 A18 1.94869 -0.00143 0.00020 -0.00791 -0.00767 1.94102 A19 1.92414 -0.00015 0.00044 -0.00417 -0.00373 1.92040 A20 1.90165 0.00040 -0.00057 0.00211 0.00152 1.90317 A21 1.91854 -0.00006 -0.00014 -0.00038 -0.00050 1.91804 A22 2.12476 0.00315 0.00032 0.00485 0.00518 2.12994 A23 2.07442 -0.00148 0.00068 0.00093 0.00161 2.07603 A24 2.08386 -0.00168 -0.00100 -0.00582 -0.00683 2.07703 A25 2.07659 0.00224 -0.00021 0.00175 0.00154 2.07813 A26 2.05706 0.00055 0.00034 -0.00762 -0.00727 2.04979 A27 1.90810 0.00126 -0.00069 0.00294 0.00226 1.91036 A28 1.85055 -0.00082 0.00043 -0.00392 -0.00349 1.84706 A29 2.09436 0.03844 0.00255 0.08181 0.08431 2.17867 A30 2.08015 -0.01084 -0.00186 -0.00200 -0.00392 2.07623 A31 2.10858 -0.02756 -0.00070 -0.07955 -0.08030 2.02828 A32 2.19628 0.03528 0.00073 0.05190 0.05264 2.24891 A33 1.94845 0.00183 -0.00008 0.00348 0.00337 1.95182 A34 1.83344 -0.00559 0.00050 -0.02444 -0.02403 1.80941 A35 1.95255 -0.00106 0.00037 -0.00885 -0.00854 1.94401 A36 1.90973 0.00084 -0.00044 0.00764 0.00716 1.91689 A37 1.91278 0.00220 0.00012 0.01151 0.01160 1.92438 A38 1.90479 0.00154 -0.00049 0.00992 0.00929 1.91409 A39 1.84765 0.00221 0.00173 0.00355 0.00529 1.85294 A40 1.96146 0.00131 0.00073 0.00173 0.00249 1.96395 A41 2.00972 -0.00782 0.00149 -0.04868 -0.04709 1.96263 A42 1.89663 -0.00074 -0.00271 0.00901 0.00614 1.90276 A43 1.88797 0.00222 -0.00010 0.01320 0.01283 1.90079 A44 1.85731 0.00306 -0.00144 0.02386 0.02216 1.87946 A45 1.90261 0.00031 0.00168 0.00025 0.00191 1.90452 A46 1.93174 -0.00002 -0.00041 0.01267 0.01222 1.94396 A47 2.00727 0.00985 0.00305 -0.00660 -0.00368 2.00359 A48 1.91567 -0.00070 0.00015 -0.00680 -0.00667 1.90899 A49 1.81061 -0.00377 0.00168 -0.01956 -0.01785 1.79276 A50 1.89137 -0.00615 -0.00611 0.01767 0.01154 1.90291 A51 1.94429 0.00048 0.00046 -0.00356 -0.00303 1.94125 A52 1.88133 -0.00041 0.00024 0.00347 0.00362 1.88495 A53 1.92116 0.00379 -0.00084 0.01418 0.01325 1.93442 A54 1.86918 0.00056 0.00217 -0.00941 -0.00719 1.86199 A55 1.91724 -0.00663 -0.00186 -0.01490 -0.01677 1.90047 A56 1.92984 0.00229 -0.00005 0.01013 0.00991 1.93975 A57 1.95022 -0.00131 0.00098 -0.00573 -0.00475 1.94547 A58 1.83212 0.00075 0.00084 0.00734 0.00813 1.84025 A59 1.98736 -0.00301 -0.00044 -0.01835 -0.01868 1.96869 A60 1.90724 -0.00072 -0.00053 0.00072 0.00018 1.90742 A61 1.92059 0.00390 0.00020 0.01464 0.01476 1.93535 A62 1.86074 0.00032 -0.00116 0.00185 0.00068 1.86142 A63 1.95298 -0.00382 0.00001 -0.01611 -0.01621 1.93678 A64 1.87986 0.00251 -0.00055 0.00986 0.00945 1.88931 A65 1.91493 0.00087 -0.00040 0.00799 0.00745 1.92238 A66 1.87963 0.00099 -0.00059 0.00968 0.00906 1.88869 A67 1.91856 -0.00038 0.00083 -0.01030 -0.00942 1.90915 A68 1.91704 -0.00009 0.00070 -0.00057 0.00009 1.91713 A69 2.04080 -0.00091 0.00149 -0.01949 -0.01800 2.02280 A70 2.08215 0.00727 -0.00390 0.06145 0.05754 2.13970 A71 1.84252 0.00222 0.00003 0.01088 0.01091 1.85343 A72 1.84880 0.00034 0.00087 0.00361 0.00448 1.85328 A73 2.05209 0.00638 0.00044 0.02806 0.02851 2.08060 A74 2.13647 0.00019 0.00041 0.00349 0.00392 2.14038 A75 2.09440 -0.00659 -0.00077 -0.03167 -0.03243 2.06198 A76 2.15663 -0.00140 -0.00011 -0.01772 -0.01783 2.13880 A77 1.84573 -0.00336 0.00038 -0.01684 -0.01656 1.82917 A78 1.95721 -0.00257 0.00086 -0.01341 -0.01266 1.94456 A79 1.92886 -0.00179 0.00066 -0.01291 -0.01235 1.91651 A80 1.89217 0.00242 -0.00069 0.01524 0.01444 1.90661 A81 1.90040 0.00277 -0.00041 0.01617 0.01565 1.91605 A82 1.93614 0.00252 -0.00080 0.01201 0.01111 1.94724 A83 1.85800 0.00061 -0.00014 0.00066 0.00051 1.85850 A84 1.94324 0.00117 0.00047 0.00553 0.00600 1.94924 A85 1.95158 -0.00228 -0.00253 0.02133 0.01888 1.97045 A86 1.92011 -0.00042 -0.00141 -0.00025 -0.00174 1.91837 A87 1.81521 0.00009 0.00146 -0.00441 -0.00307 1.81214 A88 1.96801 0.00076 0.00207 -0.02255 -0.02053 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-0.00151 -0.06565 D178 3.04199 0.00003 -0.00311 0.00301 -0.00012 3.04187 D179 -2.88798 0.00013 -0.00063 0.00128 0.00067 -2.88731 D180 -0.81721 0.00026 -0.00100 0.00443 0.00344 -0.81377 D181 1.32452 0.00043 -0.00012 0.00053 0.00038 1.32490 Item Value Threshold Converged? Maximum Force 0.038435 0.000450 NO RMS Force 0.004634 0.000300 NO Maximum Displacement 0.795134 0.001800 NO RMS Displacement 0.160575 0.001200 NO Predicted change in Energy=-1.858062D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:02:37 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.648650 -0.467560 1.309149 2 6 0 -3.350366 0.176547 -0.631988 3 6 0 -3.590058 1.629431 -0.191899 4 6 0 -3.527187 1.748759 1.328998 5 6 0 -4.366970 0.677541 1.950044 6 1 0 -4.610566 1.902512 -0.510673 7 1 0 -2.468483 1.617998 1.622149 8 1 0 -4.776933 0.839002 2.940839 9 1 0 -3.571705 0.045622 -1.697111 10 8 0 -4.211094 -0.751199 0.028174 11 8 0 -1.994790 -0.150840 -0.396671 12 8 0 -2.633092 2.529852 -0.710589 13 1 0 -2.465067 2.320849 -1.646919 14 8 0 -3.996016 3.015590 1.764523 15 1 0 -3.470787 3.673649 1.279483 16 6 0 -5.522404 -1.495263 1.995216 17 8 0 -5.824070 -2.712631 1.490596 18 8 0 -6.002749 -1.229636 3.076768 19 6 0 -5.324485 -3.344275 0.299939 20 1 0 -4.233628 -3.410860 0.302330 21 1 0 -5.758000 -4.348946 0.338594 22 1 0 -5.670244 -2.828742 -0.599779 23 6 0 -0.261407 -0.478347 -2.085568 24 6 0 0.835058 -0.314492 0.079648 25 6 0 0.624020 -1.837694 0.143009 26 6 0 -0.779431 -2.233813 -0.392520 27 6 0 -1.388972 -1.113302 -1.263971 28 1 0 0.220291 -1.304448 -2.636066 29 1 0 0.656155 -2.141479 1.199112 30 1 0 -0.615211 -3.124980 -1.010887 31 1 0 -2.140499 -1.536373 -1.942693 32 1 0 0.083976 0.179412 0.711058 33 8 0 0.722450 0.172384 -1.261060 34 8 0 2.055926 0.139419 0.634584 35 8 0 1.616700 -2.518577 -0.617633 36 1 0 2.307078 -2.788489 0.015885 37 8 0 -1.670434 -2.613174 0.635586 38 1 0 -2.056739 -1.787998 0.977990 39 6 0 -0.783402 0.558714 -3.098036 40 8 0 0.000649 0.933037 -4.108093 41 8 0 -1.900644 1.039030 -3.029477 42 6 0 1.330541 0.411376 -4.291054 43 1 0 1.791001 1.073217 -5.027685 44 1 0 1.903263 0.450178 -3.366507 45 1 0 1.277905 -0.609477 -4.690501 46 6 0 4.072358 1.221122 -0.179292 47 6 0 4.410912 1.266974 2.231936 48 6 0 5.038676 -0.107897 1.955131 49 6 0 4.197429 -0.978620 0.986076 50 6 0 3.330101 -0.121187 0.020978 51 1 0 5.090898 0.968383 -0.509527 52 1 0 5.111325 -0.641341 2.914241 53 1 0 4.902357 -1.568965 0.388299 54 1 0 3.195458 -0.626078 -0.937396 55 1 0 3.474685 1.149811 2.795528 56 8 0 4.126826 1.976159 1.024634 57 8 0 5.236819 2.049334 3.028635 58 1 0 6.065463 2.161927 2.529111 59 8 0 6.335318 0.162320 1.420008 60 1 0 6.893654 -0.617916 1.553762 61 8 0 3.415168 -1.933307 1.703750 62 1 0 2.720725 -1.429263 2.162284 63 6 0 3.506551 2.047916 -1.337701 64 8 0 2.647566 3.056403 -1.174141 65 8 0 3.838509 1.737950 -2.465027 66 6 0 2.082968 3.448921 0.090095 67 1 0 1.249229 4.103069 -0.181558 68 1 0 1.720454 2.580850 0.644360 69 1 0 2.820783 3.994618 0.684180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1457980 0.0562385 0.0531928 Leave Link 202 at Wed Mar 26 16:02:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5275.3789629373 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:02:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.35D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 623 625 627 628 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:02:39 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:02:39 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.016514 -0.005850 0.003354 Rot= 0.999999 0.000998 0.000270 0.000416 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10565000134 Leave Link 401 at Wed Mar 26 16:02:42 2014, MaxMem= 1048576000 cpu: 26.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.08705658271 DIIS: error= 4.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.08705658271 IErMin= 1 ErrMin= 4.86D-03 ErrMax= 4.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 GapD= 1.363 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.40D-04 MaxDP=1.92D-02 OVMax= 3.26D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.39D-04 CP: 9.99D-01 E= -2172.15767981534 Delta-E= -0.070623232627 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15767981534 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 4.06D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: -0.302D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.301D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=6.27D-03 DE=-7.06D-02 OVMax= 9.54D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.15D-04 CP: 9.99D-01 1.05D+00 E= -2172.15745641432 Delta-E= 0.000223401023 Rises=F Damp=F DIIS: error= 8.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.15767981534 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 8.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.11D-03 IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 Coeff-Com: -0.413D-01 0.610D+00 0.432D+00 Coeff-En: 0.000D+00 0.549D+00 0.451D+00 Coeff: -0.108D-01 0.565D+00 0.446D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.36D-05 MaxDP=4.63D-03 DE= 2.23D-04 OVMax= 8.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.15D-05 CP: 9.99D-01 1.07D+00 4.30D-01 E= -2172.15882815767 Delta-E= -0.001371743354 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15882815767 IErMin= 4 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.179D-01 0.214D+00 0.256D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.179D-01 0.214D+00 0.255D+00 0.548D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=1.53D-03 DE=-1.37D-03 OVMax= 3.07D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.21D-05 CP: 9.99D-01 1.07D+00 5.12D-01 6.32D-01 E= -2172.15891406111 Delta-E= -0.000085903434 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15891406111 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.636D-02 0.637D-01 0.111D+00 0.350D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.788D-01 0.921D+00 Coeff: -0.635D-02 0.637D-01 0.111D+00 0.350D+00 0.482D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=4.67D-04 DE=-8.59D-05 OVMax= 9.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.15888228979 Delta-E= 0.000031771317 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15888228979 IErMin= 1 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 6.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=4.67D-04 DE= 3.18D-05 OVMax= 7.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -2172.15888336098 Delta-E= -0.000001071194 Rises=F Damp=F DIIS: error= 9.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15888336098 IErMin= 1 ErrMin= 6.11D-05 ErrMax= 9.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-06 BMatP= 6.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D+00 0.505D+00 Coeff: 0.495D+00 0.505D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=4.17D-04 DE=-1.07D-06 OVMax= 8.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 1.00D+00 9.69D-01 E= -2172.15888634180 Delta-E= -0.000002980818 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.15888634180 IErMin= 3 ErrMin= 5.41D-05 ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01 0.379D+00 0.598D+00 Coeff: 0.231D-01 0.379D+00 0.598D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=2.04D-04 DE=-2.98D-06 OVMax= 3.69D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.60D-07 CP: 1.00D+00 9.89D-01 6.25D-01 E= -2172.15888809897 Delta-E= -0.000001757174 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15888809897 IErMin= 4 ErrMin= 9.78D-06 ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02 0.219D+00 0.376D+00 0.408D+00 Coeff: -0.341D-02 0.219D+00 0.376D+00 0.408D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=3.58D-05 DE=-1.76D-06 OVMax= 4.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 9.90D-01 6.37D-01 4.46D-01 E= -2172.15888821247 Delta-E= -0.000000113495 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15888821247 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.103D+00 0.180D+00 0.223D+00 0.498D+00 Coeff: -0.299D-02 0.103D+00 0.180D+00 0.223D+00 0.498D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.73D-08 MaxDP=8.19D-06 DE=-1.13D-07 OVMax= 1.53D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 9.90D-01 6.35D-01 4.58D-01 6.84D-01 E= -2172.15888821515 Delta-E= -0.000000002682 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.15888821515 IErMin= 6 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.405D-01 0.714D-01 0.920D-01 0.258D+00 0.539D+00 Coeff: -0.135D-02 0.405D-01 0.714D-01 0.920D-01 0.258D+00 0.539D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=2.62D-06 DE=-2.68D-09 OVMax= 7.44D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 9.90D-01 6.36D-01 4.57D-01 7.04D-01 CP: 8.31D-01 E= -2172.15888821538 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.15888821538 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.226D-02 0.438D-02 0.766D-02 0.513D-01 0.371D+00 Coeff-Com: 0.563D+00 Coeff: -0.176D-03 0.226D-02 0.438D-02 0.766D-02 0.513D-01 0.371D+00 Coeff: 0.563D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.72D-07 DE=-2.26D-10 OVMax= 3.02D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.46D-09 CP: 1.00D+00 9.90D-01 6.36D-01 4.59D-01 7.15D-01 CP: 9.13D-01 6.65D-01 E= -2172.15888821534 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 7.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2172.15888821538 IErMin= 8 ErrMin= 7.56D-08 ErrMax= 7.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-12 BMatP= 6.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-04-0.308D-02-0.522D-02-0.562D-02 0.120D-02 0.152D+00 Coeff-Com: 0.322D+00 0.538D+00 Coeff: 0.461D-04-0.308D-02-0.522D-02-0.562D-02 0.120D-02 0.152D+00 Coeff: 0.322D+00 0.538D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=3.35D-07 DE= 4.00D-11 OVMax= 5.77D-07 SCF Done: E(RB3LYP) = -2172.15888822 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0087 KE= 2.153401855401D+03 PE=-1.563753630002D+04 EE= 6.036596593466D+03 Leave Link 502 at Wed Mar 26 16:05:05 2014, MaxMem= 1048576000 cpu: 1134.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:05:05 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:05:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:05:46 2014, MaxMem= 1048576000 cpu: 324.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.77400166D+00-1.58208644D+00-1.01972515D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247142 -0.000160286 -0.000581171 2 6 0.000469178 -0.000428092 -0.005134752 3 6 0.000734870 0.000461404 -0.001223806 4 6 0.000234438 -0.000675659 0.000206214 5 6 -0.001317642 -0.000368492 0.001527028 6 1 0.000707651 -0.001109804 0.000831654 7 1 -0.001015665 -0.000126431 0.000044961 8 1 0.000840879 -0.000833850 -0.000875015 9 1 0.000274143 0.000989238 0.003706469 10 8 -0.003641647 -0.004046908 0.000821781 11 8 -0.000866931 -0.001706731 0.001995056 12 8 -0.001012329 0.000650128 0.000484412 13 1 -0.000475051 -0.001135417 -0.000041524 14 8 -0.000009251 -0.000064850 0.000129317 15 1 0.000209172 0.000122611 -0.000351883 16 6 -0.002759482 -0.002770988 0.003953109 17 8 0.002238585 0.002094877 -0.003163843 18 8 0.001358231 0.003190022 0.000119579 19 6 0.000624997 0.001404455 0.000409361 20 1 0.000241995 0.001312114 0.000022181 21 1 0.001386260 0.001695671 -0.001052999 22 1 0.000642284 0.000400947 0.000114028 23 6 0.002664746 -0.001491002 0.000612256 24 6 0.001446385 -0.000383090 0.000856637 25 6 0.001358740 0.001437068 0.003451088 26 6 -0.001255230 -0.002469132 -0.000820932 27 6 -0.001693761 -0.000702149 -0.001016454 28 1 0.000252007 0.001510520 0.000396209 29 1 0.000060986 0.000034186 -0.002098676 30 1 -0.000448647 0.001927516 0.000447695 31 1 0.000668175 0.000396412 0.001298568 32 1 0.001228212 -0.000862742 -0.002195991 33 8 -0.000481836 0.000249530 0.000384179 34 8 -0.001657410 0.000710019 0.002112252 35 8 0.001200241 -0.002892924 0.002718876 36 1 0.000521130 0.002493660 -0.000683307 37 8 0.000737886 0.000397270 0.000727069 38 1 -0.001279907 0.000064732 -0.000751763 39 6 0.001386476 0.004239409 -0.001767064 40 8 -0.001324385 -0.000176614 0.001952217 41 8 -0.000057801 -0.001054230 -0.000103204 42 6 0.002502629 -0.000626235 -0.001932706 43 1 -0.000191577 -0.001614164 0.001130806 44 1 0.000923712 0.000074341 -0.000215560 45 1 0.000713973 0.001427090 0.000477584 46 6 0.001183427 -0.000695542 0.001562389 47 6 -0.000463015 0.000812046 0.002356725 48 6 0.000274905 -0.000379253 0.001219364 49 6 -0.001269168 -0.002694176 0.001209032 50 6 -0.001419319 0.002367242 -0.004504417 51 1 -0.001742927 0.000392858 0.000294846 52 1 0.000335732 0.000803113 -0.001394015 53 1 -0.000979726 0.001005659 0.000501792 54 1 0.000198301 0.000718498 0.001013950 55 1 0.001272391 -0.000881413 -0.000808481 56 8 0.003639350 -0.002818955 -0.001418897 57 8 -0.001197463 0.002168575 -0.000352796 58 1 0.000214251 -0.002311119 0.000804206 59 8 0.000558450 0.000969882 -0.000390786 60 1 0.000178726 -0.000148332 0.000106638 61 8 -0.000840819 -0.000887100 -0.002884239 62 1 -0.000908997 0.000255607 -0.001773756 63 6 -0.004164225 -0.001668435 -0.005016154 64 8 0.002133654 0.000198092 0.001110928 65 8 0.000768745 -0.002067526 0.000067854 66 6 -0.003251446 0.002659576 0.001972501 67 1 0.000902928 -0.001027375 0.000985305 68 1 0.000416565 0.002260563 -0.000739793 69 1 -0.002226892 -0.000615917 -0.000842130 ------------------------------------------------------------------- Cartesian Forces: Max 0.005134752 RMS 0.001586278 Leave Link 716 at Wed Mar 26 16:05:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024718766 RMS 0.002930685 Search for a local minimum. Step number 6 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29307D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 6 DE= -4.68D-03 DEPred=-1.86D-02 R= 2.52D-01 Trust test= 2.52D-01 RLast= 3.39D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00301 0.00551 0.00577 0.00595 Eigenvalues --- 0.00687 0.00733 0.00933 0.00970 0.00987 Eigenvalues --- 0.00995 0.01022 0.01059 0.01310 0.01329 Eigenvalues --- 0.01361 0.01386 0.01398 0.01419 0.01450 Eigenvalues --- 0.01474 0.01490 0.01506 0.01525 0.01545 Eigenvalues --- 0.01561 0.01589 0.01727 0.01787 0.02175 Eigenvalues --- 0.02186 0.02264 0.02269 0.02872 0.03003 Eigenvalues --- 0.03180 0.03273 0.04063 0.04220 0.04279 Eigenvalues --- 0.04418 0.04488 0.04559 0.04690 0.04775 Eigenvalues --- 0.04860 0.05008 0.05036 0.05086 0.05173 Eigenvalues --- 0.05288 0.05352 0.05557 0.05660 0.05904 Eigenvalues --- 0.06110 0.06123 0.06358 0.06626 0.06652 Eigenvalues --- 0.06716 0.06836 0.06867 0.07026 0.07114 Eigenvalues --- 0.07325 0.07577 0.08030 0.08053 0.09425 Eigenvalues --- 0.09530 0.09554 0.10016 0.10080 0.10166 Eigenvalues --- 0.10389 0.10822 0.10832 0.10857 0.11164 Eigenvalues --- 0.11521 0.11637 0.13575 0.13590 0.15279 Eigenvalues --- 0.15455 0.15858 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16026 0.16182 0.16369 0.16943 Eigenvalues --- 0.17497 0.18035 0.18711 0.18942 0.19032 Eigenvalues --- 0.19587 0.19731 0.19910 0.20203 0.20399 Eigenvalues --- 0.20717 0.22261 0.22851 0.23949 0.24881 Eigenvalues --- 0.24994 0.24996 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25716 0.25848 0.26748 Eigenvalues --- 0.27033 0.27476 0.27782 0.27839 0.27856 Eigenvalues --- 0.28195 0.28295 0.28796 0.29662 0.30149 Eigenvalues --- 0.30338 0.30491 0.30526 0.30635 0.30699 Eigenvalues --- 0.30795 0.30877 0.30926 0.30953 0.31002 Eigenvalues --- 0.31157 0.31237 0.31387 0.31528 0.31575 Eigenvalues --- 0.31604 0.31688 0.31742 0.31821 0.31843 Eigenvalues --- 0.31872 0.32134 0.32698 0.33356 0.35011 Eigenvalues --- 0.38061 0.39500 0.40532 0.40735 0.41121 Eigenvalues --- 0.41132 0.41226 0.41252 0.41765 0.42044 Eigenvalues --- 0.42665 0.42878 0.42948 0.43020 0.43386 Eigenvalues --- 0.43711 0.43806 0.44381 0.46073 0.46350 Eigenvalues --- 0.50186 0.52866 0.53456 0.53575 0.53593 Eigenvalues --- 0.53600 0.53736 0.53841 0.53885 0.54390 Eigenvalues --- 0.54623 0.74498 0.85657 0.88445 0.88816 Eigenvalues --- 1.02220 RFO step: Lambda=-3.78247221D-03 EMin= 2.96462978D-03 Quartic linear search produced a step of -0.38643. Iteration 1 RMS(Cart)= 0.13929195 RMS(Int)= 0.00267320 Iteration 2 RMS(Cart)= 0.00794168 RMS(Int)= 0.00005734 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00005687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005687 ITry= 1 IFail=0 DXMaxC= 6.39D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53628 -0.00238 -0.00263 0.00065 -0.00197 2.53431 R2 2.61357 -0.00088 -0.00168 0.00092 -0.00076 2.61281 R3 2.85987 -0.00696 -0.00773 0.01054 0.00281 2.86268 R4 2.90428 -0.00007 -0.00146 0.00063 -0.00085 2.90344 R5 2.07062 -0.00378 -0.01574 0.00837 -0.00737 2.06326 R6 2.69734 -0.00047 0.00341 -0.00374 -0.00034 2.69699 R7 2.67257 0.00018 0.00348 -0.00538 -0.00190 2.67067 R8 2.88536 0.00120 -0.00310 0.00256 -0.00054 2.88482 R9 2.08524 -0.00117 -0.00818 0.00405 -0.00413 2.08111 R10 2.66952 -0.00148 0.00263 -0.00536 -0.00273 2.66680 R11 2.82730 -0.00025 0.00223 -0.00186 0.00038 2.82768 R12 2.09060 -0.00094 -0.00790 0.00371 -0.00419 2.08640 R13 2.68204 -0.00008 0.00079 -0.00055 0.00024 2.68228 R14 2.04912 -0.00124 -0.00706 0.00369 -0.00337 2.04575 R15 2.70274 0.00083 0.00043 0.00104 0.00147 2.70422 R16 1.84055 0.00020 0.00151 -0.00075 0.00077 1.84131 R17 1.83622 0.00037 0.00121 -0.00030 0.00091 1.83713 R18 2.55472 -0.00600 -0.00129 -0.00573 -0.00702 2.54770 R19 2.29198 0.00027 -0.00375 -0.00016 -0.00391 2.28808 R20 2.71636 -0.00069 0.00369 -0.00178 0.00190 2.71826 R21 2.06526 0.00016 -0.00678 0.00295 -0.00383 2.06143 R22 2.06905 -0.00214 -0.00962 0.00410 -0.00552 2.06353 R23 2.06561 -0.00011 -0.00651 0.00278 -0.00374 2.06188 R24 2.89664 0.00516 0.00942 -0.00645 0.00296 2.89961 R25 2.08515 -0.00122 -0.00887 0.00369 -0.00518 2.07998 R26 2.71966 -0.00507 -0.00101 -0.00822 -0.00927 2.71039 R27 2.91108 0.00049 0.00057 0.00495 0.00552 2.91660 R28 2.90840 -0.00216 -0.00281 0.00238 -0.00038 2.90801 R29 2.07590 -0.00249 -0.01352 0.00656 -0.00697 2.06893 R30 2.70384 -0.00455 -0.00098 -0.00551 -0.00649 2.69735 R31 2.67549 -0.00911 -0.00118 -0.00771 -0.00889 2.66660 R32 2.93570 0.00149 0.00729 -0.00250 0.00481 2.94051 R33 2.07756 -0.00202 -0.01116 0.00659 -0.00458 2.07298 R34 2.69085 0.00030 0.00251 -0.00214 0.00037 2.69122 R35 2.91931 0.00113 0.00185 0.00158 0.00341 2.92272 R36 2.07313 -0.00189 -0.01207 0.00622 -0.00585 2.06728 R37 2.66900 0.00020 0.00277 -0.00259 0.00018 2.66919 R38 2.07392 -0.00141 -0.00943 0.00484 -0.00459 2.06933 R39 2.71749 -0.00240 -0.00004 -0.00079 -0.00083 2.71667 R40 1.84267 -0.00077 0.00004 0.00145 0.00149 1.84416 R41 1.83934 0.00030 0.00041 0.00070 0.00111 1.84045 R42 2.51771 0.00022 0.00082 -0.00643 -0.00561 2.51211 R43 2.30177 -0.00037 -0.00394 0.00078 -0.00316 2.29861 R44 2.72161 0.00398 0.00725 -0.00174 0.00551 2.72712 R45 2.06377 -0.00182 -0.01007 0.00480 -0.00527 2.05850 R46 2.05651 0.00031 -0.00788 0.00660 -0.00128 2.05523 R47 2.07394 -0.00154 -0.00677 0.00202 -0.00475 2.06919 R48 2.92318 -0.00463 -0.00741 -0.00083 -0.00818 2.91501 R49 2.07900 -0.00179 -0.01217 0.00570 -0.00647 2.07253 R50 2.68746 -0.00131 0.00241 -0.00393 -0.00156 2.68589 R51 2.89420 0.00371 -0.00207 0.01677 0.01470 2.90890 R52 2.90366 0.00016 0.00069 -0.00121 -0.00051 2.90315 R53 2.07688 -0.00140 -0.00994 0.00525 -0.00470 2.07218 R54 2.69988 0.00166 0.00676 -0.00532 0.00137 2.70125 R55 2.62457 -0.00041 0.00035 -0.00272 -0.00237 2.62220 R56 2.93055 0.00153 0.00660 -0.00435 0.00224 2.93280 R57 2.07847 -0.00158 -0.00893 0.00359 -0.00534 2.07313 R58 2.69950 0.00093 0.00332 -0.00112 0.00220 2.70170 R59 2.93903 -0.00286 0.00367 -0.00700 -0.00330 2.93573 R60 2.07248 -0.00144 -0.01005 0.00434 -0.00571 2.06676 R61 2.69802 -0.00096 0.00201 -0.00034 0.00167 2.69969 R62 2.06277 -0.00125 -0.01080 0.00550 -0.00529 2.05747 R63 1.84076 -0.00050 -0.00034 0.00137 0.00103 1.84179 R64 1.83059 0.00024 0.00111 -0.00041 0.00070 1.83130 R65 1.83854 -0.00006 0.00033 0.00075 0.00107 1.83962 R66 2.52238 0.00423 0.00344 -0.00584 -0.00240 2.51998 R67 2.29673 0.00067 -0.00462 0.00201 -0.00261 2.29411 R68 2.71959 0.00373 0.00581 -0.00030 0.00551 2.72510 R69 2.06735 -0.00155 -0.00912 0.00425 -0.00487 2.06248 R70 2.06333 -0.00231 -0.00922 0.00291 -0.00631 2.05702 R71 2.06585 -0.00227 -0.00832 0.00206 -0.00626 2.05960 A1 2.15418 0.00398 0.00313 -0.00055 0.00253 2.15672 A2 2.07611 0.00651 0.00599 -0.00303 0.00296 2.07907 A3 2.05248 -0.01048 -0.00905 0.00381 -0.00524 2.04723 A4 1.93886 -0.00055 -0.00195 -0.00050 -0.00246 1.93640 A5 1.96921 -0.00101 -0.00288 -0.00900 -0.01195 1.95727 A6 1.89724 0.00199 -0.00135 0.00711 0.00579 1.90304 A7 1.82359 0.00085 0.00228 -0.00290 -0.00065 1.82294 A8 1.90466 0.00052 -0.00228 0.00182 -0.00044 1.90423 A9 1.92898 -0.00186 0.00629 0.00334 0.00966 1.93864 A10 1.93124 0.00083 0.00338 -0.00202 0.00129 1.93253 A11 1.87074 -0.00044 0.00237 -0.01126 -0.00891 1.86183 A12 1.97335 -0.00046 -0.00689 0.01376 0.00690 1.98025 A13 1.88231 -0.00028 -0.00470 -0.00217 -0.00688 1.87543 A14 1.86297 0.00016 0.00578 -0.00394 0.00181 1.86478 A15 1.94195 0.00021 0.00006 0.00518 0.00525 1.94719 A16 1.91177 0.00043 -0.00051 0.00062 0.00009 1.91186 A17 1.86933 -0.00029 -0.00350 0.00161 -0.00189 1.86744 A18 1.94102 -0.00004 0.00297 -0.00386 -0.00090 1.94012 A19 1.92040 -0.00028 0.00144 -0.00368 -0.00223 1.91817 A20 1.90317 0.00010 -0.00059 0.00472 0.00415 1.90732 A21 1.91804 0.00007 0.00019 0.00042 0.00061 1.91865 A22 2.12994 -0.00269 -0.00200 -0.00209 -0.00412 2.12581 A23 2.07603 0.00092 -0.00062 -0.00341 -0.00402 2.07201 A24 2.07703 0.00178 0.00264 0.00560 0.00824 2.08527 A25 2.07813 -0.00117 -0.00060 0.00160 0.00093 2.07906 A26 2.04979 0.00177 0.00281 0.00476 0.00757 2.05736 A27 1.91036 -0.00214 -0.00087 -0.00114 -0.00201 1.90834 A28 1.84706 -0.00032 0.00135 -0.00377 -0.00242 1.84463 A29 2.17867 -0.02252 -0.03258 0.00882 -0.02376 2.15491 A30 2.07623 0.00730 0.00151 -0.00109 0.00044 2.07667 A31 2.02828 0.01522 0.03103 -0.00778 0.02325 2.05154 A32 2.24891 -0.01957 -0.02034 0.01934 -0.00100 2.24791 A33 1.95182 -0.00153 -0.00130 0.00048 -0.00082 1.95100 A34 1.80941 0.00254 0.00928 -0.00469 0.00463 1.81404 A35 1.94401 -0.00042 0.00330 -0.00330 0.00003 1.94404 A36 1.91689 0.00033 -0.00277 0.00279 0.00004 1.91693 A37 1.92438 -0.00070 -0.00448 0.00147 -0.00301 1.92138 A38 1.91409 0.00000 -0.00359 0.00311 -0.00043 1.91365 A39 1.85294 -0.00043 -0.00204 0.00446 0.00242 1.85536 A40 1.96395 -0.00068 -0.00096 -0.00032 -0.00130 1.96265 A41 1.96263 0.00707 0.01820 0.00410 0.02226 1.98489 A42 1.90276 0.00044 -0.00237 -0.00343 -0.00580 1.89696 A43 1.90079 -0.00201 -0.00496 -0.00064 -0.00565 1.89515 A44 1.87946 -0.00447 -0.00856 -0.00428 -0.01275 1.86672 A45 1.90452 -0.00038 -0.00074 0.00700 0.00620 1.91072 A46 1.94396 0.00324 -0.00472 0.00659 0.00171 1.94567 A47 2.00359 -0.00227 0.00142 -0.00072 0.00055 2.00414 A48 1.90899 0.00038 0.00258 0.00011 0.00278 1.91177 A49 1.79276 0.00420 0.00690 0.01371 0.02058 1.81334 A50 1.90291 -0.00503 -0.00446 -0.02598 -0.03045 1.87246 A51 1.94125 -0.00140 0.00117 0.00325 0.00442 1.94567 A52 1.88495 0.00066 -0.00140 -0.00035 -0.00172 1.88324 A53 1.93442 -0.00058 -0.00512 0.00549 0.00039 1.93481 A54 1.86199 0.00139 0.00278 -0.00218 0.00059 1.86258 A55 1.90047 0.00117 0.00648 -0.00768 -0.00122 1.89925 A56 1.93975 -0.00120 -0.00383 0.00132 -0.00245 1.93731 A57 1.94547 -0.00115 0.00184 -0.00192 -0.00014 1.94533 A58 1.84025 -0.00034 -0.00314 -0.00600 -0.00914 1.83111 A59 1.96869 0.00167 0.00722 -0.00251 0.00469 1.97338 A60 1.90742 0.00068 -0.00007 -0.00346 -0.00354 1.90388 A61 1.93535 -0.00080 -0.00570 0.00492 -0.00075 1.93461 A62 1.86142 0.00001 -0.00026 0.00880 0.00855 1.86997 A63 1.93678 0.00171 0.00626 -0.00020 0.00609 1.94287 A64 1.88931 -0.00289 -0.00365 -0.00396 -0.00766 1.88166 A65 1.92238 0.00011 -0.00288 0.00247 -0.00038 1.92200 A66 1.88869 0.00047 -0.00350 0.00008 -0.00343 1.88526 A67 1.90915 0.00050 0.00364 0.00067 0.00429 1.91343 A68 1.91713 0.00007 -0.00003 0.00086 0.00087 1.91799 A69 2.02280 0.00012 0.00696 0.00100 0.00784 2.03064 A70 2.13970 -0.02472 -0.02224 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0.01759 -2.86972 D180 -0.81377 0.00003 -0.00133 0.01647 0.01513 -0.79864 D181 1.32490 0.00064 -0.00015 0.01887 0.01874 1.34364 Item Value Threshold Converged? Maximum Force 0.024719 0.000450 NO RMS Force 0.002931 0.000300 NO Maximum Displacement 0.639438 0.001800 NO RMS Displacement 0.142053 0.001200 NO Predicted change in Energy=-3.773528D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:05:46 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.715588 -0.455776 1.258995 2 6 0 -3.362543 0.165023 -0.652310 3 6 0 -3.632818 1.620093 -0.239579 4 6 0 -3.608872 1.763969 1.280020 5 6 0 -4.453373 0.694085 1.897439 6 1 0 -4.652879 1.860306 -0.578081 7 1 0 -2.558621 1.644713 1.598980 8 1 0 -4.878322 0.851809 2.880541 9 1 0 -3.549048 0.020596 -1.718351 10 8 0 -4.248561 -0.750146 -0.008649 11 8 0 -2.013895 -0.150778 -0.371741 12 8 0 -2.687553 2.534199 -0.751819 13 1 0 -2.484413 2.304088 -1.676590 14 8 0 -4.095234 3.035398 1.682045 15 1 0 -3.561671 3.686689 1.195995 16 6 0 -5.589822 -1.491739 1.935242 17 8 0 -5.839666 -2.709162 1.412695 18 8 0 -6.108413 -1.220185 2.995127 19 6 0 -5.275624 -3.318885 0.238294 20 1 0 -4.185866 -3.345396 0.279600 21 1 0 -5.671813 -4.336328 0.254111 22 1 0 -5.603957 -2.811482 -0.670131 23 6 0 -0.215862 -0.498621 -1.998016 24 6 0 0.816047 -0.264485 0.191065 25 6 0 0.610875 -1.786428 0.289393 26 6 0 -0.774908 -2.212226 -0.275930 27 6 0 -1.368069 -1.122881 -1.199819 28 1 0 0.302095 -1.332237 -2.496304 29 1 0 0.615638 -2.059363 1.351859 30 1 0 -0.574107 -3.111214 -0.866055 31 1 0 -2.091720 -1.571771 -1.888254 32 1 0 0.064074 0.245443 0.801940 33 8 0 0.722084 0.189409 -1.158955 34 8 0 2.044192 0.202322 0.705812 35 8 0 1.630315 -2.482408 -0.420891 36 1 0 2.336522 -2.663152 0.227925 37 8 0 -1.696543 -2.573004 0.731794 38 1 0 -2.123039 -1.744292 1.014406 39 6 0 -0.678774 0.506373 -3.074015 40 8 0 0.143742 0.783562 -4.080894 41 8 0 -1.790781 0.999327 -3.073178 42 6 0 1.465590 0.216697 -4.199222 43 1 0 1.955525 0.807989 -4.971837 44 1 0 2.024488 0.312541 -3.271172 45 1 0 1.396949 -0.826821 -4.523749 46 6 0 4.008749 1.300176 -0.202795 47 6 0 4.525180 1.179076 2.178721 48 6 0 5.101710 -0.186670 1.775596 49 6 0 4.181358 -0.976172 0.806966 50 6 0 3.261434 -0.036920 -0.020666 51 1 0 4.980816 1.048202 -0.643737 52 1 0 5.229041 -0.782613 2.687825 53 1 0 4.839839 -1.510722 0.116455 54 1 0 3.035600 -0.469815 -0.993814 55 1 0 3.616356 1.041052 2.776564 56 8 0 4.195208 1.971762 1.035888 57 8 0 5.407488 1.879347 2.989036 58 1 0 6.233023 1.959334 2.477169 59 8 0 6.364925 0.102392 1.171680 60 1 0 6.919290 -0.691261 1.215386 61 8 0 3.436853 -1.986273 1.489866 62 1 0 2.752734 -1.517927 2.000065 63 6 0 3.346483 2.183957 -1.275106 64 8 0 2.526361 3.201150 -1.008690 65 8 0 3.589553 1.910677 -2.432696 66 6 0 2.030468 3.584849 0.289924 67 1 0 1.194387 4.250762 0.069199 68 1 0 1.683658 2.718670 0.850591 69 1 0 2.798870 4.113819 0.853497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488912 0.0557925 0.0532493 Leave Link 202 at Wed Mar 26 16:05:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5283.7160916405 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:05:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.24D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 628 630 630 630 631 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:05:48 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:05:48 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.014618 0.006882 -0.003720 Rot= 1.000000 -0.000656 0.000520 -0.000337 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10792555663 Leave Link 401 at Wed Mar 26 16:05:51 2014, MaxMem= 1048576000 cpu: 27.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.10824329119 DIIS: error= 3.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.10824329119 IErMin= 1 ErrMin= 3.25D-03 ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-02 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.338 Goal= None Shift= 0.000 GapD= 1.338 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.69D-04 MaxDP=1.82D-02 OVMax= 2.66D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.69D-04 CP: 9.99D-01 E= -2172.16120694222 Delta-E= -0.052963651030 Rises=F Damp=F DIIS: error= 5.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16120694222 IErMin= 2 ErrMin= 5.64D-04 ErrMax= 5.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-04 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.64D-03 Coeff-Com: -0.391D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.389D-01 0.104D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-5.30D-02 OVMax= 7.51D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.05D-04 CP: 9.99D-01 1.05D+00 E= -2172.16094501342 Delta-E= 0.000261928807 Rises=F Damp=F DIIS: error= 7.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16120694222 IErMin= 2 ErrMin= 5.64D-04 ErrMax= 7.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 7.28D-04 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.446D-01 0.637D+00 0.408D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.118D-01 0.593D+00 0.418D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.67D-05 MaxDP=5.37D-03 DE= 2.62D-04 OVMax= 7.94D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.61D-05 CP: 9.99D-01 1.07D+00 4.20D-01 E= -2172.16201529699 Delta-E= -0.001070283574 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16201529699 IErMin= 4 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-05 BMatP= 7.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: -0.192D-01 0.230D+00 0.241D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.230D+00 0.241D+00 0.549D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.88D-03 DE=-1.07D-03 OVMax= 3.29D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.08D-05 CP: 9.99D-01 1.08D+00 4.76D-01 6.73D-01 E= -2172.16206743614 Delta-E= -0.000052139145 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16206743614 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 8.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.617D-02 0.597D-01 0.101D+00 0.372D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.147D+00 0.853D+00 Coeff: -0.616D-02 0.596D-01 0.101D+00 0.372D+00 0.474D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=6.57D-04 DE=-5.21D-05 OVMax= 1.22D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.16190860662 Delta-E= 0.000158829520 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16190860662 IErMin= 1 ErrMin= 6.66D-05 ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-06 BMatP= 5.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=6.57D-04 DE= 1.59D-04 OVMax= 5.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -2172.16191210223 Delta-E= -0.000003495617 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16191210223 IErMin= 2 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 5.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D+00 0.665D+00 Coeff: 0.335D+00 0.665D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=3.87D-04 DE=-3.50D-06 OVMax= 7.78D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.03D-06 CP: 1.00D+00 9.91D-01 E= -2172.16191194589 Delta-E= 0.000000156342 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16191210223 IErMin= 2 ErrMin= 3.62D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-02 0.508D+00 0.482D+00 Coeff: 0.995D-02 0.508D+00 0.482D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.43D-04 DE= 1.56D-07 OVMax= 4.71D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.31D-07 CP: 1.00D+00 1.00D+00 4.98D-01 E= -2172.16191379606 Delta-E= -0.000001850167 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16191379606 IErMin= 4 ErrMin= 7.34D-06 ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-08 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.304D+00 0.308D+00 0.393D+00 Coeff: -0.437D-02 0.304D+00 0.308D+00 0.393D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=3.65D-05 DE=-1.85D-06 OVMax= 5.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.00D+00 5.11D-01 4.65D-01 E= -2172.16191386885 Delta-E= -0.000000072794 Rises=F Damp=F DIIS: error= 8.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16191386885 IErMin= 5 ErrMin= 8.53D-07 ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 9.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.134D+00 0.137D+00 0.205D+00 0.526D+00 Coeff: -0.276D-02 0.134D+00 0.137D+00 0.205D+00 0.526D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.11D-08 MaxDP=5.22D-06 DE=-7.28D-08 OVMax= 7.64D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 1.00D+00 1.00D+00 5.09D-01 4.67D-01 7.20D-01 E= -2172.16191387054 Delta-E= -0.000000001693 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16191387054 IErMin= 6 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-03 0.401D-01 0.412D-01 0.677D-01 0.256D+00 0.596D+00 Coeff: -0.965D-03 0.401D-01 0.412D-01 0.677D-01 0.256D+00 0.596D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.02D-06 DE=-1.69D-09 OVMax= 3.65D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.00D+00 5.09D-01 4.69D-01 7.65D-01 CP: 8.20D-01 E= -2172.16191387041 Delta-E= 0.000000000134 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16191387054 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.265D-02 0.281D-02 0.817D-02 0.725D-01 0.388D+00 Coeff-Com: 0.526D+00 Coeff: -0.144D-03 0.265D-02 0.281D-02 0.817D-02 0.725D-01 0.388D+00 Coeff: 0.526D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.15D-06 DE= 1.34D-10 OVMax= 2.10D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.77D-09 CP: 1.00D+00 1.00D+00 5.09D-01 4.72D-01 7.76D-01 CP: 8.71D-01 6.50D-01 E= -2172.16191387041 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 7.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2172.16191387054 IErMin= 8 ErrMin= 7.54D-08 ErrMax= 7.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-12 BMatP= 3.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.445D-02-0.449D-02-0.498D-02 0.875D-02 0.164D+00 Coeff-Com: 0.345D+00 0.496D+00 Coeff: 0.523D-04-0.445D-02-0.449D-02-0.498D-02 0.875D-02 0.164D+00 Coeff: 0.345D+00 0.496D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=3.34D-07 DE= 1.82D-12 OVMax= 6.22D-07 SCF Done: E(RB3LYP) = -2172.16191387 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0087 KE= 2.153516926314D+03 PE=-1.565416157338D+04 EE= 6.044766641553D+03 Leave Link 502 at Wed Mar 26 16:08:14 2014, MaxMem= 1048576000 cpu: 1137.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:08:15 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:08:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:08:56 2014, MaxMem= 1048576000 cpu: 326.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.99120808D+00-1.54550176D+00-9.69115456D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687225 -0.000992817 0.000990431 2 6 0.000615636 0.001535887 -0.003695212 3 6 0.000271217 -0.000540155 -0.000060201 4 6 0.000117370 -0.000665383 0.000476573 5 6 -0.000729718 -0.000170915 -0.000029573 6 1 -0.000319322 0.000060928 -0.000338975 7 1 0.000324172 -0.000003021 0.000680820 8 1 0.000321330 0.000044747 0.000190607 9 1 -0.000109093 0.000534118 0.000536392 10 8 -0.002018374 -0.003701519 0.000101328 11 8 -0.000509719 -0.000587088 0.002491865 12 8 -0.000293926 -0.000342308 -0.001208519 13 1 0.000251159 -0.000851728 0.000083320 14 8 0.000213373 -0.000068933 -0.000141252 15 1 -0.000152101 -0.000001035 -0.000105070 16 6 0.000940192 0.000894372 -0.002361472 17 8 -0.000132837 -0.000440259 -0.000863438 18 8 -0.000373511 0.000831518 0.002149137 19 6 0.000632694 0.001932039 0.000974810 20 1 0.001190054 0.000862001 0.000332568 21 1 0.000321247 0.000072230 -0.000289527 22 1 -0.000074388 0.000920127 -0.000561445 23 6 0.002412054 0.001081084 0.000342986 24 6 0.000128486 -0.000215237 -0.004301749 25 6 0.002822897 -0.000524571 -0.000309995 26 6 -0.000154401 -0.000388044 -0.000705438 27 6 -0.000551834 0.000153803 -0.000053861 28 1 -0.000312681 -0.000498258 -0.000109539 29 1 -0.000772443 -0.000586810 0.000795303 30 1 -0.000777701 -0.000168818 -0.000139877 31 1 -0.000310187 -0.000137028 0.000132840 32 1 0.000030434 0.000381604 -0.000055263 33 8 -0.002906008 0.001217758 0.000269100 34 8 0.001702810 -0.000839017 0.004928071 35 8 -0.008544799 -0.001593037 -0.003196241 36 1 0.003245123 0.001510430 -0.000426547 37 8 0.000920091 0.000885545 0.000044348 38 1 -0.000697263 -0.000280692 -0.000369855 39 6 -0.000859771 -0.005609607 0.000051667 40 8 0.001281324 0.002487671 -0.001070436 41 8 -0.001666255 0.002714258 0.001554158 42 6 0.000135491 -0.000174054 -0.000198100 43 1 0.000114651 0.000040889 0.000084258 44 1 0.000392998 0.000483800 0.000096155 45 1 -0.000038790 -0.000165745 0.000101299 46 6 -0.001748499 -0.001247183 0.002245274 47 6 -0.002332407 -0.001869820 0.002323713 48 6 -0.000176523 -0.000116241 0.000520191 49 6 0.001229193 0.001104589 -0.001577500 50 6 -0.000009945 0.001248665 -0.001991440 51 1 0.000730334 0.000826623 -0.000021135 52 1 0.000313927 0.000168816 0.000349882 53 1 -0.000567078 -0.000733793 -0.000549353 54 1 0.000566841 -0.000859697 0.000591789 55 1 -0.000034726 -0.000892880 0.000101659 56 8 0.001074105 0.002700796 -0.002586023 57 8 -0.000260370 0.002250269 -0.002278263 58 1 0.000030043 -0.001375242 0.000656719 59 8 0.000291872 -0.000036147 -0.000282314 60 1 0.000019363 -0.000043827 0.000095345 61 8 0.003337172 0.001588159 0.004571688 62 1 -0.000136971 0.000848011 0.000294144 63 6 -0.000666723 -0.000871324 0.002034397 64 8 0.000305151 0.001796823 0.000105194 65 8 0.000028957 -0.001368292 -0.002051190 66 6 0.000395595 -0.001334043 -0.000537534 67 1 -0.000002921 -0.000108385 0.000459779 68 1 0.000176403 -0.000845103 0.000445557 69 1 0.000670302 0.000070501 0.000262967 ------------------------------------------------------------------- Cartesian Forces: Max 0.008544799 RMS 0.001432163 Leave Link 716 at Wed Mar 26 16:08:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013921656 RMS 0.002171089 Search for a local minimum. Step number 7 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21711D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -3.03D-03 DEPred=-3.77D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.2426D-01 1.1579D+00 Trust test= 8.02D-01 RLast= 3.86D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00300 0.00427 0.00582 0.00594 Eigenvalues --- 0.00677 0.00711 0.00885 0.00955 0.00993 Eigenvalues --- 0.01003 0.01034 0.01102 0.01181 0.01311 Eigenvalues --- 0.01337 0.01368 0.01397 0.01409 0.01450 Eigenvalues --- 0.01474 0.01501 0.01526 0.01544 0.01550 Eigenvalues --- 0.01574 0.01584 0.01699 0.01789 0.02180 Eigenvalues --- 0.02209 0.02260 0.02280 0.02873 0.03006 Eigenvalues --- 0.03125 0.03250 0.04035 0.04209 0.04338 Eigenvalues --- 0.04455 0.04457 0.04544 0.04694 0.04767 Eigenvalues --- 0.05000 0.05012 0.05066 0.05165 0.05240 Eigenvalues --- 0.05310 0.05381 0.05571 0.05799 0.05916 Eigenvalues --- 0.06033 0.06169 0.06335 0.06640 0.06646 Eigenvalues --- 0.06693 0.06806 0.06897 0.06988 0.07108 Eigenvalues --- 0.07281 0.07560 0.07898 0.08250 0.08754 Eigenvalues --- 0.09447 0.09519 0.10030 0.10059 0.10133 Eigenvalues --- 0.10255 0.10806 0.10825 0.10831 0.11248 Eigenvalues --- 0.11534 0.11815 0.13590 0.13670 0.15360 Eigenvalues --- 0.15451 0.15915 0.15935 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16104 0.16155 0.16302 0.17040 Eigenvalues --- 0.17444 0.17780 0.18775 0.19013 0.19057 Eigenvalues --- 0.19656 0.19714 0.19960 0.20173 0.20389 Eigenvalues --- 0.20960 0.22758 0.23234 0.23927 0.24803 Eigenvalues --- 0.24976 0.24990 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25626 0.25745 0.25999 0.26687 Eigenvalues --- 0.27127 0.27741 0.27765 0.27848 0.27972 Eigenvalues --- 0.28286 0.28406 0.29124 0.30144 0.30326 Eigenvalues --- 0.30471 0.30510 0.30570 0.30694 0.30784 Eigenvalues --- 0.30876 0.30925 0.30953 0.31006 0.31123 Eigenvalues --- 0.31236 0.31344 0.31512 0.31571 0.31595 Eigenvalues --- 0.31680 0.31755 0.31814 0.31844 0.31871 Eigenvalues --- 0.32012 0.32687 0.33354 0.34515 0.37817 Eigenvalues --- 0.39397 0.39453 0.40581 0.40788 0.41115 Eigenvalues --- 0.41190 0.41250 0.41456 0.41799 0.42046 Eigenvalues --- 0.42596 0.42783 0.42974 0.43017 0.43221 Eigenvalues --- 0.43694 0.44372 0.46052 0.46271 0.47619 Eigenvalues --- 0.50379 0.52836 0.53440 0.53548 0.53591 Eigenvalues --- 0.53609 0.53696 0.53832 0.53887 0.54400 Eigenvalues --- 0.57172 0.60054 0.86140 0.87705 0.88574 Eigenvalues --- 0.88833 RFO step: Lambda=-4.19145318D-03 EMin= 2.93595841D-03 Quartic linear search produced a step of -0.23643. Iteration 1 RMS(Cart)= 0.06952090 RMS(Int)= 0.00120323 Iteration 2 RMS(Cart)= 0.00244780 RMS(Int)= 0.00003656 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00003654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003654 ITry= 1 IFail=0 DXMaxC= 3.81D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53431 -0.00066 0.00047 -0.00032 0.00016 2.53448 R2 2.61281 0.00006 0.00018 0.00074 0.00092 2.61373 R3 2.86268 -0.00520 -0.00066 -0.00318 -0.00385 2.85883 R4 2.90344 -0.00198 0.00020 -0.00539 -0.00521 2.89823 R5 2.06326 -0.00058 0.00174 0.00206 0.00380 2.06706 R6 2.69699 -0.00015 0.00008 -0.00188 -0.00182 2.69518 R7 2.67067 -0.00100 0.00045 -0.00362 -0.00317 2.66750 R8 2.88482 0.00117 0.00013 0.00315 0.00327 2.88810 R9 2.08111 0.00041 0.00098 0.00228 0.00325 2.08436 R10 2.66680 -0.00039 0.00064 -0.00354 -0.00289 2.66390 R11 2.82768 -0.00026 -0.00009 -0.00071 -0.00078 2.82689 R12 2.08640 0.00051 0.00099 0.00236 0.00335 2.08975 R13 2.68228 -0.00015 -0.00006 -0.00051 -0.00057 2.68171 R14 2.04575 0.00005 0.00080 0.00148 0.00227 2.04803 R15 2.70422 -0.00132 -0.00035 -0.00103 -0.00137 2.70284 R16 1.84131 0.00017 -0.00018 0.00004 -0.00014 1.84117 R17 1.83713 -0.00003 -0.00022 -0.00002 -0.00024 1.83690 R18 2.54770 -0.00323 0.00166 -0.00651 -0.00485 2.54285 R19 2.28808 0.00223 0.00092 0.00107 0.00200 2.29008 R20 2.71826 -0.00117 -0.00045 -0.00164 -0.00209 2.71617 R21 2.06143 0.00118 0.00091 0.00286 0.00377 2.06520 R22 2.06353 -0.00019 0.00130 0.00099 0.00229 2.06582 R23 2.06188 0.00092 0.00088 0.00245 0.00334 2.06522 R24 2.89961 -0.00021 -0.00070 -0.00240 -0.00309 2.89652 R25 2.07998 0.00028 0.00122 0.00187 0.00310 2.08307 R26 2.71039 -0.00110 0.00219 -0.00299 -0.00077 2.70962 R27 2.91660 -0.00037 -0.00131 0.00317 0.00186 2.91846 R28 2.90801 0.00244 0.00009 0.00207 0.00214 2.91016 R29 2.06893 0.00013 0.00165 0.00254 0.00418 2.07312 R30 2.69735 0.00048 0.00154 -0.00175 -0.00021 2.69714 R31 2.66660 0.00727 0.00210 0.00098 0.00308 2.66968 R32 2.94051 0.00053 -0.00114 -0.00087 -0.00203 2.93848 R33 2.07298 0.00091 0.00108 0.00385 0.00493 2.07791 R34 2.69122 -0.00194 -0.00009 -0.00290 -0.00299 2.68823 R35 2.92272 -0.00127 -0.00081 0.00046 -0.00035 2.92237 R36 2.06728 0.00007 0.00138 0.00253 0.00392 2.07120 R37 2.66919 -0.00053 -0.00004 -0.00213 -0.00218 2.66701 R38 2.06933 0.00018 0.00109 0.00208 0.00316 2.07249 R39 2.71667 0.00101 0.00020 0.00046 0.00066 2.71732 R40 1.84416 0.00178 -0.00035 0.00331 0.00295 1.84712 R41 1.84045 -0.00004 -0.00026 0.00045 0.00019 1.84065 R42 2.51211 0.00247 0.00133 -0.00118 0.00014 2.51225 R43 2.29861 0.00263 0.00075 0.00202 0.00277 2.30138 R44 2.72712 0.00047 -0.00130 0.00091 -0.00040 2.72672 R45 2.05850 0.00002 0.00125 0.00142 0.00266 2.06116 R46 2.05523 0.00033 0.00030 0.00166 0.00196 2.05719 R47 2.06919 0.00013 0.00112 0.00086 0.00199 2.07118 R48 2.91501 -0.00178 0.00193 -0.00169 0.00023 2.91523 R49 2.07253 0.00047 0.00153 0.00311 0.00464 2.07718 R50 2.68589 -0.00146 0.00037 -0.00427 -0.00394 2.68196 R51 2.90890 -0.00244 -0.00347 0.00531 0.00183 2.91073 R52 2.90315 -0.00058 0.00012 -0.00176 -0.00161 2.90154 R53 2.07218 0.00020 0.00111 0.00242 0.00353 2.07571 R54 2.70125 0.00007 -0.00032 -0.00187 -0.00221 2.69904 R55 2.62220 -0.00066 0.00056 -0.00222 -0.00166 2.62054 R56 2.93280 0.00036 -0.00053 -0.00154 -0.00204 2.93075 R57 2.07313 0.00024 0.00126 0.00151 0.00277 2.07590 R58 2.70170 0.00034 -0.00052 0.00041 -0.00011 2.70159 R59 2.93573 0.00347 0.00078 -0.00307 -0.00229 2.93344 R60 2.06676 0.00037 0.00135 0.00221 0.00356 2.07032 R61 2.69969 -0.00106 -0.00040 0.00030 -0.00010 2.69960 R62 2.05747 -0.00030 0.00125 0.00111 0.00236 2.05984 R63 1.84179 -0.00043 -0.00024 0.00019 -0.00005 1.84174 R64 1.83130 0.00006 -0.00017 -0.00003 -0.00020 1.83110 R65 1.83962 0.00066 -0.00025 0.00110 0.00085 1.84046 R66 2.51998 -0.00113 0.00057 -0.00337 -0.00280 2.51717 R67 2.29411 0.00227 0.00062 0.00224 0.00286 2.29697 R68 2.72510 -0.00044 -0.00130 0.00091 -0.00039 2.72471 R69 2.06248 -0.00016 0.00115 0.00121 0.00236 2.06484 R70 2.05702 0.00085 0.00149 0.00176 0.00326 2.06027 R71 2.05960 0.00065 0.00148 0.00104 0.00251 2.06211 A1 2.15672 0.00256 -0.00060 0.00549 0.00486 2.16158 A2 2.07907 0.00433 -0.00070 0.00707 0.00637 2.08544 A3 2.04723 -0.00690 0.00124 -0.01237 -0.01113 2.03611 A4 1.93640 -0.00104 0.00058 -0.00461 -0.00399 1.93241 A5 1.95727 0.00087 0.00282 -0.00808 -0.00534 1.95193 A6 1.90304 0.00011 -0.00137 0.00193 0.00055 1.90359 A7 1.82294 0.00058 0.00015 0.00553 0.00571 1.82865 A8 1.90423 0.00103 0.00010 0.00779 0.00789 1.91212 A9 1.93864 -0.00155 -0.00228 -0.00216 -0.00443 1.93422 A10 1.93253 0.00036 -0.00030 -0.00187 -0.00224 1.93029 A11 1.86183 -0.00007 0.00211 -0.00964 -0.00753 1.85430 A12 1.98025 -0.00151 -0.00163 0.00182 0.00022 1.98047 A13 1.87543 0.00023 0.00163 0.00017 0.00181 1.87723 A14 1.86478 0.00095 -0.00043 0.00461 0.00420 1.86897 A15 1.94719 0.00012 -0.00124 0.00489 0.00362 1.95081 A16 1.91186 0.00012 -0.00002 -0.00184 -0.00185 1.91001 A17 1.86744 0.00027 0.00045 0.00379 0.00422 1.87166 A18 1.94012 -0.00029 0.00021 -0.00292 -0.00269 1.93743 A19 1.91817 -0.00058 0.00053 -0.00411 -0.00359 1.91458 A20 1.90732 0.00048 -0.00098 0.00469 0.00372 1.91104 A21 1.91865 -0.00002 -0.00014 0.00023 0.00009 1.91873 A22 2.12581 -0.00163 0.00097 -0.00496 -0.00400 2.12181 A23 2.07201 0.00100 0.00095 0.00005 0.00099 2.07299 A24 2.08527 0.00063 -0.00195 0.00507 0.00310 2.08837 A25 2.07906 -0.00190 -0.00022 -0.00610 -0.00639 2.07268 A26 2.05736 -0.00363 -0.00179 -0.00459 -0.00638 2.05098 A27 1.90834 -0.00091 0.00048 -0.00376 -0.00329 1.90506 A28 1.84463 0.00006 0.00057 -0.00209 -0.00151 1.84312 A29 2.15491 -0.01243 0.00562 -0.02415 -0.01854 2.13637 A30 2.07667 0.00560 -0.00010 0.00971 0.00961 2.08627 A31 2.05154 0.00685 -0.00550 0.01446 0.00896 2.06050 A32 2.24791 -0.01392 0.00024 -0.01785 -0.01761 2.23029 A33 1.95100 -0.00121 0.00019 -0.00406 -0.00387 1.94713 A34 1.81404 0.00119 -0.00109 0.00272 0.00163 1.81567 A35 1.94404 -0.00057 -0.00001 -0.00377 -0.00378 1.94025 A36 1.91693 0.00044 -0.00001 0.00323 0.00322 1.92014 A37 1.92138 -0.00008 0.00071 -0.00072 -0.00002 1.92135 A38 1.91365 0.00033 0.00010 0.00304 0.00314 1.91679 A39 1.85536 0.00060 -0.00057 0.00372 0.00319 1.85855 A40 1.96265 0.00014 0.00031 -0.00343 -0.00328 1.95937 A41 1.98489 -0.00197 -0.00526 -0.01223 -0.01751 1.96738 A42 1.89696 0.00010 0.00137 0.00995 0.01134 1.90831 A43 1.89515 0.00114 0.00134 0.00761 0.00898 1.90413 A44 1.86672 0.00012 0.00301 -0.00407 -0.00119 1.86553 A45 1.91072 0.00027 -0.00147 -0.00318 -0.00463 1.90608 A46 1.94567 -0.00236 -0.00041 0.00856 0.00806 1.95373 A47 2.00414 0.00857 -0.00013 -0.00041 -0.00064 2.00350 A48 1.91177 -0.00051 -0.00066 -0.00996 -0.01059 1.90118 A49 1.81334 -0.00465 -0.00487 -0.00588 -0.01073 1.80261 A50 1.87246 -0.00169 0.00720 0.00935 0.01652 1.88898 A51 1.94567 0.00135 -0.00104 -0.00063 -0.00173 1.94395 A52 1.88324 -0.00098 0.00041 -0.00124 -0.00085 1.88239 A53 1.93481 0.00182 -0.00009 0.00693 0.00684 1.94165 A54 1.86258 0.00010 -0.00014 -0.00282 -0.00292 1.85966 A55 1.89925 -0.00445 0.00029 -0.00897 -0.00868 1.89057 A56 1.93731 0.00221 0.00058 0.00659 0.00713 1.94443 A57 1.94533 -0.00029 0.00003 -0.00190 -0.00195 1.94338 A58 1.83111 0.00043 0.00216 -0.00098 0.00119 1.83230 A59 1.97338 0.00005 -0.00111 -0.00233 -0.00339 1.96998 A60 1.90388 -0.00055 0.00084 -0.00305 -0.00220 1.90168 A61 1.93461 0.00044 0.00018 0.00215 0.00235 1.93696 A62 1.86997 -0.00011 -0.00202 0.00620 0.00417 1.87414 A63 1.94287 -0.00196 -0.00144 -0.00966 -0.01114 1.93173 A64 1.88166 0.00182 0.00181 0.00582 0.00770 1.88935 A65 1.92200 -0.00022 0.00009 -0.00251 -0.00247 1.91953 A66 1.88526 -0.00001 0.00081 0.00660 0.00737 1.89263 A67 1.91343 0.00081 -0.00101 -0.00027 -0.00129 1.91215 A68 1.91799 -0.00042 -0.00021 0.00035 0.00015 1.91815 A69 2.03064 0.00176 -0.00185 -0.00086 -0.00277 2.02787 A70 2.09156 0.00643 0.01138 -0.00840 0.00298 2.09454 A71 1.85140 0.00251 0.00048 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-0.00028 -0.00443 0.02473 0.02030 1.36394 Item Value Threshold Converged? Maximum Force 0.013922 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.381017 0.001800 NO RMS Displacement 0.070288 0.001200 NO Predicted change in Energy=-2.255382D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:08:56 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702726 -0.416475 1.253647 2 6 0 -3.342762 0.144017 -0.665074 3 6 0 -3.588092 1.607434 -0.277277 4 6 0 -3.547894 1.775242 1.241265 5 6 0 -4.409328 0.732455 1.880271 6 1 0 -4.611329 1.847843 -0.611631 7 1 0 -2.497638 1.636787 1.558589 8 1 0 -4.811920 0.903426 2.871857 9 1 0 -3.519957 -0.008072 -1.733698 10 8 0 -4.256998 -0.737293 -0.015778 11 8 0 -2.009108 -0.198151 -0.353869 12 8 0 -2.638560 2.498261 -0.817650 13 1 0 -2.429451 2.227759 -1.729996 14 8 0 -4.002734 3.064181 1.622853 15 1 0 -3.459694 3.693021 1.118337 16 6 0 -5.582538 -1.436558 1.942132 17 8 0 -5.821128 -2.653212 1.419145 18 8 0 -6.106186 -1.157665 2.998829 19 6 0 -5.224220 -3.242589 0.251980 20 1 0 -4.133124 -3.239776 0.313958 21 1 0 -5.596484 -4.270437 0.254253 22 1 0 -5.549759 -2.732509 -0.658073 23 6 0 -0.222721 -0.503932 -1.984455 24 6 0 0.830253 -0.317106 0.196317 25 6 0 0.636167 -1.843570 0.258038 26 6 0 -0.757787 -2.260410 -0.290670 27 6 0 -1.360385 -1.158113 -1.192521 28 1 0 0.299491 -1.318460 -2.512596 29 1 0 0.659076 -2.143811 1.315589 30 1 0 -0.567986 -3.152952 -0.897820 31 1 0 -2.085177 -1.599149 -1.887465 32 1 0 0.078255 0.168329 0.830638 33 8 0 0.705775 0.182920 -1.134682 34 8 0 2.053316 0.146612 0.730075 35 8 0 1.634342 -2.521078 -0.495805 36 1 0 2.405495 -2.621994 0.096268 37 8 0 -1.661066 -2.628634 0.729292 38 1 0 -2.105745 -1.807184 1.005355 39 6 0 -0.730311 0.524882 -3.018383 40 8 0 0.032536 0.817791 -4.067019 41 8 0 -1.831274 1.038942 -2.936170 42 6 0 1.323100 0.216978 -4.302568 43 1 0 1.770254 0.820380 -5.093534 44 1 0 1.953865 0.270210 -3.416909 45 1 0 1.195323 -0.814088 -4.651625 46 6 0 3.993694 1.301425 -0.178509 47 6 0 4.478050 1.193191 2.207037 48 6 0 5.094825 -0.159417 1.822882 49 6 0 4.208081 -0.968907 0.841218 50 6 0 3.277269 -0.052806 0.002160 51 1 0 4.969986 1.074646 -0.629788 52 1 0 5.224559 -0.747213 2.741801 53 1 0 4.887606 -1.488651 0.156834 54 1 0 3.067884 -0.500271 -0.969474 55 1 0 3.549956 1.036317 2.773211 56 8 0 4.175918 1.980523 1.054307 57 8 0 5.322247 1.915796 3.036607 58 1 0 6.181297 1.954057 2.577882 59 8 0 6.359172 0.155879 1.234805 60 1 0 6.930856 -0.624276 1.293553 61 8 0 3.475078 -1.989309 1.521134 62 1 0 2.754603 -1.531602 1.990135 63 6 0 3.302437 2.171697 -1.244948 64 8 0 2.487283 3.187959 -0.967382 65 8 0 3.542378 1.908137 -2.407024 66 6 0 2.000988 3.556779 0.338922 67 1 0 1.149869 4.210012 0.132032 68 1 0 1.677714 2.679104 0.899123 69 1 0 2.770249 4.095378 0.894724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1484044 0.0563316 0.0537750 Leave Link 202 at Wed Mar 26 16:08:56 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5293.5704086754 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:08:56 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.15D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 623 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:08:58 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:08:58 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.005228 0.003282 0.013502 Rot= 1.000000 0.000444 0.000374 0.000215 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10608120408 Leave Link 401 at Wed Mar 26 16:09:01 2014, MaxMem= 1048576000 cpu: 27.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.14307728141 DIIS: error= 2.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.14307728141 IErMin= 1 ErrMin= 2.28D-03 ErrMax= 2.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.343 Goal= None Shift= 0.000 GapD= 1.343 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.06D-04 MaxDP=1.62D-02 OVMax= 2.23D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.06D-04 CP: 1.00D+00 E= -2172.16226715708 Delta-E= -0.019189875673 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16226715708 IErMin= 2 ErrMin= 5.90D-04 ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 Coeff-Com: -0.926D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.921D-02 0.101D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.26D-05 MaxDP=8.07D-03 DE=-1.92D-02 OVMax= 1.26D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.20D-05 CP: 1.00D+00 1.03D+00 E= -2172.16160920368 Delta-E= 0.000657953408 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16226715708 IErMin= 2 ErrMin= 5.90D-04 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 4.64D-04 IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 Coeff-Com: -0.443D-01 0.683D+00 0.361D+00 Coeff-En: 0.000D+00 0.701D+00 0.299D+00 Coeff: -0.965D-02 0.697D+00 0.313D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.84D-05 MaxDP=6.17D-03 DE= 6.58D-04 OVMax= 8.76D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 1.06D+00 4.69D-01 E= -2172.16272430085 Delta-E= -0.001115097172 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16272430085 IErMin= 4 ErrMin= 7.80D-05 ErrMax= 7.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 4.64D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01 0.249D+00 0.119D+00 0.653D+00 Coeff: -0.212D-01 0.249D+00 0.119D+00 0.653D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=6.23D-04 DE=-1.12D-03 OVMax= 6.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16263600885 Delta-E= 0.000088292002 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16263600885 IErMin= 1 ErrMin= 7.01D-05 ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=6.23D-04 DE= 8.83D-05 OVMax= 9.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 1.00D+00 E= -2172.16263188974 Delta-E= 0.000004119105 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16263600885 IErMin= 1 ErrMin= 7.01D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D+00 0.430D+00 Coeff: 0.570D+00 0.430D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=6.28D-04 DE= 4.12D-06 OVMax= 9.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.70D-06 CP: 1.00D+00 9.27D-01 E= -2172.16264402519 Delta-E= -0.000012135453 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16264402519 IErMin= 3 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-01 0.228D+00 0.683D+00 Coeff: 0.887D-01 0.228D+00 0.683D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.76D-04 DE=-1.21D-05 OVMax= 4.00D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 9.45D-01 8.21D-01 E= -2172.16264468492 Delta-E= -0.000000659727 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16264468492 IErMin= 4 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.112D+00 0.478D+00 0.413D+00 Coeff: -0.239D-02 0.112D+00 0.478D+00 0.413D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=9.80D-05 DE=-6.60D-07 OVMax= 1.46D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 9.48D-01 8.23D-01 4.13D-01 E= -2172.16264510638 Delta-E= -0.000000421463 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16264510638 IErMin= 5 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 5.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.597D-01 0.261D+00 0.238D+00 0.445D+00 Coeff: -0.322D-02 0.597D-01 0.261D+00 0.238D+00 0.445D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=7.46D-06 DE=-4.21D-07 OVMax= 8.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.92D-08 CP: 1.00D+00 9.48D-01 8.22D-01 4.24D-01 5.80D-01 E= -2172.16264511243 Delta-E= -0.000000006045 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16264511243 IErMin= 6 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 7.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-03 0.142D-01 0.630D-01 0.592D-01 0.164D+00 0.701D+00 Coeff: -0.990D-03 0.142D-01 0.630D-01 0.592D-01 0.164D+00 0.701D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.03D-06 DE=-6.05D-09 OVMax= 2.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 9.48D-01 8.22D-01 4.25D-01 6.15D-01 CP: 9.18D-01 E= -2172.16264511273 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16264511273 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.211D-02 0.970D-02 0.981D-02 0.508D-01 0.419D+00 Coeff-Com: 0.509D+00 Coeff: -0.240D-03 0.211D-02 0.970D-02 0.981D-02 0.508D-01 0.419D+00 Coeff: 0.509D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.24D-06 DE=-2.96D-10 OVMax= 1.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.75D-09 CP: 1.00D+00 9.48D-01 8.22D-01 4.26D-01 6.20D-01 CP: 9.49D-01 6.34D-01 E= -2172.16264511256 Delta-E= 0.000000000169 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2172.16264511273 IErMin= 8 ErrMin= 9.75D-08 ErrMax= 9.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-12 BMatP= 4.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-05-0.878D-03-0.369D-02-0.309D-02 0.554D-02 0.143D+00 Coeff-Com: 0.300D+00 0.559D+00 Coeff: 0.301D-05-0.878D-03-0.369D-02-0.309D-02 0.554D-02 0.143D+00 Coeff: 0.300D+00 0.559D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=4.80D-07 DE= 1.69D-10 OVMax= 7.73D-07 SCF Done: E(RB3LYP) = -2172.16264511 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0087 KE= 2.153519443930D+03 PE=-1.567370057749D+04 EE= 6.054448079772D+03 Leave Link 502 at Wed Mar 26 16:11:19 2014, MaxMem= 1048576000 cpu: 1100.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:11:20 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:11:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:12:01 2014, MaxMem= 1048576000 cpu: 328.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.15448565D+00-1.62092225D+00-1.20811078D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497334 -0.001202964 0.002177795 2 6 -0.001968305 0.002139568 -0.003425786 3 6 0.000304167 0.000799268 -0.000083592 4 6 0.000567884 -0.000498568 -0.000142049 5 6 -0.000786925 -0.000486842 0.000300967 6 1 0.000387143 0.000607451 0.000263441 7 1 -0.000576557 0.000292259 -0.000060158 8 1 0.000156534 -0.000027883 -0.000655387 9 1 -0.000078974 -0.000362053 0.003041570 10 8 -0.001338538 -0.000984869 0.000414354 11 8 0.000725065 -0.003255847 0.002306602 12 8 -0.002284397 0.002072447 0.003562716 13 1 -0.000271506 0.000298173 0.000715237 14 8 0.000050633 -0.000153687 0.000467273 15 1 -0.000093674 0.000031848 -0.000389963 16 6 0.001155810 0.002671070 -0.001082649 17 8 -0.001328569 -0.001681208 -0.000208316 18 8 0.000366176 0.000394424 0.000345901 19 6 0.000589176 0.000032562 -0.000210783 20 1 -0.000706821 -0.000397191 -0.000356870 21 1 0.000663453 0.000702993 -0.000207151 22 1 0.000363071 -0.000618130 0.000468178 23 6 0.002437164 -0.000165780 -0.001149752 24 6 -0.003935522 0.001270714 -0.000403699 25 6 0.002189108 0.000304739 0.000808214 26 6 0.000811278 -0.000269756 -0.001529994 27 6 -0.001966911 0.000484511 -0.000656150 28 1 -0.000020272 0.001067786 0.000761728 29 1 -0.000010637 -0.000455984 -0.000894974 30 1 -0.000961683 0.000688643 0.000722284 31 1 0.000361751 -0.000151170 0.000784638 32 1 0.000540168 -0.000881222 -0.000503401 33 8 0.000215728 -0.000125317 -0.000757943 34 8 0.000693495 0.000307668 0.001589172 35 8 -0.003003447 -0.000638879 -0.000945166 36 1 0.000200007 -0.000314369 0.001183006 37 8 0.000093156 0.000813398 -0.000159498 38 1 -0.000392088 0.000220018 -0.000147155 39 6 0.001048591 -0.003948813 -0.000632739 40 8 -0.000170164 0.001767926 -0.000254276 41 8 0.002538157 -0.000490137 -0.005194520 42 6 0.000544916 0.000276579 0.000000828 43 1 -0.000254099 -0.000686899 0.000530439 44 1 0.000600742 0.000348035 0.000646437 45 1 0.000556464 0.000723903 0.000503537 46 6 -0.002102092 -0.001219704 -0.000428360 47 6 -0.001495292 -0.001015451 0.003318018 48 6 -0.000186414 -0.000004721 0.000076764 49 6 0.002734069 -0.000111125 -0.000042700 50 6 0.000579868 0.000169841 -0.000689931 51 1 -0.000599692 0.000588325 0.000674621 52 1 -0.000371483 0.000309225 -0.000756978 53 1 -0.000998701 -0.000634796 0.000609773 54 1 0.000404463 0.000668471 0.000441160 55 1 0.001352168 -0.000368070 0.000002321 56 8 0.000193911 0.001459365 -0.003391328 57 8 -0.000159403 0.000780951 -0.000246544 58 1 -0.000350622 -0.000665308 -0.000222036 59 8 0.000862252 0.000698899 0.000343148 60 1 0.000141451 -0.000104498 0.000058878 61 8 0.000899551 0.000677240 -0.001249747 62 1 -0.000016337 0.000753780 0.000199095 63 6 0.002628618 -0.000096487 -0.001291788 64 8 -0.000646135 0.001705440 0.000383117 65 8 -0.001653188 -0.002350747 -0.000194219 66 6 -0.000152368 -0.001241585 0.000136819 67 1 0.000578515 -0.000695374 0.000771658 68 1 0.000123055 0.000464659 0.000046957 69 1 -0.000274273 -0.000286742 -0.000091047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005194520 RMS 0.001197646 Leave Link 716 at Wed Mar 26 16:12:01 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014036026 RMS 0.002459351 Search for a local minimum. Step number 8 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24594D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.31D-04 DEPred=-2.26D-03 R= 3.24D-01 Trust test= 3.24D-01 RLast= 4.03D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00316 0.00452 0.00567 0.00591 Eigenvalues --- 0.00637 0.00705 0.00828 0.00933 0.00994 Eigenvalues --- 0.01014 0.01026 0.01051 0.01151 0.01310 Eigenvalues --- 0.01337 0.01367 0.01397 0.01432 0.01450 Eigenvalues --- 0.01474 0.01502 0.01522 0.01541 0.01550 Eigenvalues --- 0.01584 0.01695 0.01792 0.02028 0.02180 Eigenvalues --- 0.02257 0.02271 0.02396 0.02886 0.03074 Eigenvalues --- 0.03162 0.03244 0.04041 0.04221 0.04349 Eigenvalues --- 0.04382 0.04473 0.04511 0.04788 0.04798 Eigenvalues --- 0.04989 0.05035 0.05081 0.05160 0.05291 Eigenvalues --- 0.05326 0.05367 0.05632 0.05711 0.05952 Eigenvalues --- 0.06026 0.06179 0.06374 0.06628 0.06674 Eigenvalues --- 0.06735 0.06752 0.06914 0.07038 0.07235 Eigenvalues --- 0.07300 0.07547 0.07887 0.08415 0.08592 Eigenvalues --- 0.09517 0.09639 0.10017 0.10069 0.10095 Eigenvalues --- 0.10166 0.10823 0.10829 0.10832 0.11205 Eigenvalues --- 0.11400 0.12156 0.13585 0.13988 0.15215 Eigenvalues --- 0.15417 0.15860 0.15957 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16025 0.16068 0.16111 0.16286 0.17202 Eigenvalues --- 0.17557 0.18358 0.18726 0.18766 0.18978 Eigenvalues --- 0.19572 0.19933 0.20125 0.20287 0.20758 Eigenvalues --- 0.21461 0.22273 0.23638 0.23947 0.24725 Eigenvalues --- 0.24984 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.25512 0.25697 0.25888 0.26647 0.26946 Eigenvalues --- 0.27396 0.27676 0.27842 0.27935 0.28280 Eigenvalues --- 0.28343 0.28771 0.30143 0.30256 0.30446 Eigenvalues --- 0.30455 0.30509 0.30638 0.30730 0.30850 Eigenvalues --- 0.30881 0.30923 0.30955 0.31107 0.31117 Eigenvalues --- 0.31237 0.31368 0.31542 0.31594 0.31636 Eigenvalues --- 0.31693 0.31781 0.31838 0.31845 0.31870 Eigenvalues --- 0.31933 0.32690 0.33361 0.34450 0.38142 Eigenvalues --- 0.39457 0.40208 0.40568 0.40738 0.41071 Eigenvalues --- 0.41176 0.41247 0.41621 0.42042 0.42482 Eigenvalues --- 0.42709 0.42869 0.42931 0.43002 0.43347 Eigenvalues --- 0.43666 0.44367 0.46040 0.46305 0.48416 Eigenvalues --- 0.49998 0.52765 0.53453 0.53531 0.53586 Eigenvalues --- 0.53605 0.53717 0.53833 0.53887 0.54400 Eigenvalues --- 0.56279 0.68280 0.78335 0.86429 0.88663 Eigenvalues --- 0.89278 RFO step: Lambda=-8.13818638D-03 EMin= 2.97536840D-03 Quartic linear search produced a step of -0.39232. Iteration 1 RMS(Cart)= 0.19577847 RMS(Int)= 0.00546744 Iteration 2 RMS(Cart)= 0.01851259 RMS(Int)= 0.00007787 Iteration 3 RMS(Cart)= 0.00012506 RMS(Int)= 0.00006860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006860 ITry= 1 IFail=0 DXMaxC= 9.75D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53448 -0.00161 -0.00006 -0.00294 -0.00303 2.53145 R2 2.61373 -0.00064 -0.00036 0.00018 -0.00019 2.61354 R3 2.85883 -0.00197 0.00151 -0.01768 -0.01617 2.84266 R4 2.89823 0.00573 0.00204 -0.00230 -0.00025 2.89798 R5 2.06706 -0.00291 -0.00149 -0.00642 -0.00791 2.05914 R6 2.69518 0.00177 0.00071 0.00646 0.00719 2.70236 R7 2.66750 0.00391 0.00124 0.00648 0.00772 2.67522 R8 2.88810 0.00034 -0.00128 0.00440 0.00312 2.89122 R9 2.08436 -0.00031 -0.00128 0.00131 0.00004 2.08440 R10 2.66390 -0.00186 0.00113 -0.00152 -0.00039 2.66351 R11 2.82689 -0.00023 0.00031 -0.00090 -0.00060 2.82629 R12 2.08975 -0.00060 -0.00131 0.00147 0.00016 2.08991 R13 2.68171 -0.00007 0.00022 -0.00068 -0.00046 2.68126 R14 2.04803 -0.00066 -0.00089 -0.00067 -0.00156 2.04647 R15 2.70284 0.00618 0.00054 0.00370 0.00424 2.70708 R16 1.84117 -0.00081 0.00006 0.00004 0.00010 1.84127 R17 1.83690 0.00017 0.00009 0.00015 0.00024 1.83713 R18 2.54285 0.00203 0.00190 0.00412 0.00602 2.54887 R19 2.29008 0.00023 -0.00078 0.00441 0.00362 2.29370 R20 2.71617 0.00074 0.00082 0.00126 0.00208 2.71825 R21 2.06520 -0.00073 -0.00148 0.00106 -0.00042 2.06478 R22 2.06582 -0.00089 -0.00090 -0.00118 -0.00208 2.06374 R23 2.06522 -0.00078 -0.00131 0.00108 -0.00023 2.06499 R24 2.89652 0.00824 0.00121 0.00931 0.01044 2.90696 R25 2.08307 -0.00116 -0.00121 0.00002 -0.00120 2.08187 R26 2.70962 -0.00265 0.00030 0.00112 0.00140 2.71102 R27 2.91846 0.00001 -0.00073 -0.00181 -0.00254 2.91591 R28 2.91016 0.00042 -0.00084 0.00924 0.00844 2.91860 R29 2.07312 -0.00105 -0.00164 -0.00096 -0.00260 2.07052 R30 2.69714 -0.00220 0.00008 0.00491 0.00504 2.70218 R31 2.66968 0.00183 -0.00121 0.01787 0.01666 2.68634 R32 2.93848 -0.00029 0.00080 0.00485 0.00569 2.94416 R33 2.07791 -0.00074 -0.00194 0.00084 -0.00110 2.07681 R34 2.68823 -0.00164 0.00117 -0.00562 -0.00444 2.68378 R35 2.92237 -0.00075 0.00014 -0.00453 -0.00442 2.91795 R36 2.07120 -0.00113 -0.00154 -0.00124 -0.00277 2.06843 R37 2.66701 -0.00030 0.00085 -0.00204 -0.00119 2.66582 R38 2.07249 -0.00068 -0.00124 -0.00047 -0.00172 2.07078 R39 2.71732 0.00214 -0.00026 0.00569 0.00543 2.72275 R40 1.84712 0.00090 -0.00116 0.00619 0.00503 1.85215 R41 1.84065 0.00032 -0.00008 -0.00004 -0.00011 1.84053 R42 2.51225 0.00015 -0.00006 0.00933 0.00927 2.52152 R43 2.30138 -0.00285 -0.00109 0.00327 0.00218 2.30356 R44 2.72672 0.00075 0.00016 0.00318 0.00334 2.73006 R45 2.06116 -0.00087 -0.00104 -0.00175 -0.00279 2.05837 R46 2.05719 0.00089 -0.00077 -0.00312 -0.00389 2.05330 R47 2.07118 -0.00091 -0.00078 0.00022 -0.00056 2.07062 R48 2.91523 -0.00352 -0.00009 -0.00710 -0.00717 2.90806 R49 2.07718 -0.00093 -0.00182 0.00139 -0.00043 2.07674 R50 2.68196 -0.00108 0.00154 -0.00444 -0.00291 2.67905 R51 2.91073 -0.00154 -0.00072 -0.01604 -0.01676 2.89397 R52 2.90154 0.00020 0.00063 0.00007 0.00071 2.90225 R53 2.07571 -0.00109 -0.00138 -0.00078 -0.00216 2.07355 R54 2.69904 0.00224 0.00087 0.00742 0.00827 2.70731 R55 2.62054 -0.00053 0.00065 -0.00032 0.00033 2.62087 R56 2.93075 0.00092 0.00080 0.00353 0.00434 2.93509 R57 2.07590 -0.00084 -0.00109 0.00004 -0.00105 2.07486 R58 2.70159 0.00085 0.00004 0.00232 0.00237 2.70396 R59 2.93344 0.00089 0.00090 0.00264 0.00354 2.93699 R60 2.07032 -0.00070 -0.00140 0.00101 -0.00039 2.06994 R61 2.69960 -0.00197 0.00004 -0.00020 -0.00016 2.69944 R62 2.05984 -0.00074 -0.00093 -0.00367 -0.00459 2.05524 R63 1.84174 -0.00023 0.00002 -0.00202 -0.00200 1.83974 R64 1.83110 0.00018 0.00008 0.00036 0.00044 1.83154 R65 1.84046 0.00046 -0.00033 0.00134 0.00101 1.84147 R66 2.51717 0.00043 0.00110 0.00405 0.00514 2.52232 R67 2.29697 0.00037 -0.00112 0.00394 0.00282 2.29979 R68 2.72471 0.00024 0.00015 0.00159 0.00175 2.72645 R69 2.06484 -0.00102 -0.00093 -0.00166 -0.00258 2.06225 R70 2.06027 -0.00038 -0.00128 0.00184 0.00056 2.06084 R71 2.06211 -0.00038 -0.00099 0.00138 0.00040 2.06251 A1 2.16158 0.00015 -0.00191 0.00526 0.00334 2.16492 A2 2.08544 -0.00015 -0.00250 0.00566 0.00315 2.08859 A3 2.03611 0.00000 0.00437 -0.01101 -0.00665 2.02945 A4 1.93241 0.00277 0.00156 0.00830 0.00984 1.94225 A5 1.95193 -0.00220 0.00210 -0.00561 -0.00351 1.94841 A6 1.90359 0.00400 -0.00022 -0.00380 -0.00414 1.89945 A7 1.82865 -0.00041 -0.00224 0.00048 -0.00172 1.82692 A8 1.91212 -0.00082 -0.00309 0.01664 0.01354 1.92565 A9 1.93422 -0.00355 0.00174 -0.01523 -0.01357 1.92065 A10 1.93029 -0.00068 0.00088 -0.00075 0.00016 1.93045 A11 1.85430 -0.00046 0.00295 -0.00109 0.00186 1.85616 A12 1.98047 0.00460 -0.00009 -0.00003 -0.00014 1.98033 A13 1.87723 0.00036 -0.00071 0.00425 0.00354 1.88077 A14 1.86897 -0.00329 -0.00165 -0.00030 -0.00195 1.86702 A15 1.95081 -0.00067 -0.00142 -0.00182 -0.00322 1.94759 A16 1.91001 0.00106 0.00073 0.00122 0.00194 1.91195 A17 1.87166 -0.00031 -0.00166 0.00581 0.00415 1.87582 A18 1.93743 -0.00021 0.00106 -0.00266 -0.00161 1.93582 A19 1.91458 0.00032 0.00141 -0.00259 -0.00118 1.91340 A20 1.91104 -0.00095 -0.00146 0.00023 -0.00124 1.90979 A21 1.91873 0.00011 -0.00003 -0.00194 -0.00198 1.91676 A22 2.12181 0.00033 0.00157 -0.00389 -0.00232 2.11949 A23 2.07299 -0.00013 -0.00039 0.00481 0.00442 2.07742 A24 2.08837 -0.00019 -0.00122 -0.00089 -0.00210 2.08627 A25 2.07268 0.00155 0.00251 -0.00371 -0.00116 2.07152 A26 2.05098 0.01404 0.00250 0.01159 0.01409 2.06508 A27 1.90506 0.00000 0.00129 -0.00322 -0.00193 1.90313 A28 1.84312 -0.00017 0.00059 0.00113 0.00172 1.84484 A29 2.13637 0.00047 0.00727 -0.02037 -0.01313 2.12324 A30 2.08627 -0.00082 -0.00377 0.00372 -0.00008 2.08619 A31 2.06050 0.00035 -0.00352 0.01679 0.01324 2.07374 A32 2.23029 -0.00068 0.00691 -0.02901 -0.02209 2.20820 A33 1.94713 0.00052 0.00152 -0.00345 -0.00193 1.94520 A34 1.81567 0.00034 -0.00064 0.00652 0.00588 1.82155 A35 1.94025 0.00038 0.00148 -0.00029 0.00119 1.94144 A36 1.92014 -0.00061 -0.00126 -0.00152 -0.00279 1.91736 A37 1.92135 -0.00031 0.00001 -0.00031 -0.00030 1.92105 A38 1.91679 -0.00030 -0.00123 -0.00065 -0.00189 1.91490 A39 1.85855 -0.00036 -0.00125 -0.00009 -0.00136 1.85719 A40 1.95937 -0.00305 0.00129 -0.01075 -0.00976 1.94961 A41 1.96738 0.01169 0.00687 -0.00114 0.00590 1.97328 A42 1.90831 0.00129 -0.00445 0.00436 0.00000 1.90830 A43 1.90413 -0.00638 -0.00352 -0.00708 -0.01063 1.89349 A44 1.86553 -0.00347 0.00047 0.01456 0.01518 1.88071 A45 1.90608 -0.00021 0.00182 -0.01256 -0.01077 1.89532 A46 1.95373 -0.00123 -0.00316 0.00843 0.00509 1.95882 A47 2.00350 0.00657 0.00025 0.00244 0.00245 2.00595 A48 1.90118 0.00156 0.00415 -0.01256 -0.00838 1.89280 A49 1.80261 -0.00037 0.00421 -0.02122 -0.01699 1.78562 A50 1.88898 -0.00633 -0.00648 0.03209 0.02553 1.91452 A51 1.94395 -0.00067 0.00068 -0.00071 0.00004 1.94398 A52 1.88239 0.00067 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-2.83648 D180 -0.77523 0.00027 -0.00918 0.02464 0.01546 -0.75977 D181 1.36394 -0.00011 -0.00797 0.01593 0.00796 1.37190 Item Value Threshold Converged? Maximum Force 0.014036 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.974825 0.001800 NO RMS Displacement 0.206995 0.001200 NO Predicted change in Energy=-5.608991D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:12:01 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.684081 -0.490465 1.264618 2 6 0 -3.336489 0.277312 -0.593109 3 6 0 -3.533203 1.683501 -0.013712 4 6 0 -3.468782 1.650065 1.514534 5 6 0 -4.352490 0.558565 2.028864 6 1 0 -4.550694 1.998072 -0.300772 7 1 0 -2.419981 1.443728 1.798307 8 1 0 -4.732013 0.611640 3.041738 9 1 0 -3.526211 0.261510 -1.666001 10 8 0 -4.273290 -0.654266 -0.045796 11 8 0 -2.013905 -0.148041 -0.321153 12 8 0 -2.562673 2.609556 -0.446266 13 1 0 -2.361297 2.443820 -1.385070 14 8 0 -3.881331 2.890514 2.066127 15 1 0 -3.331866 3.566262 1.634192 16 6 0 -5.580556 -1.562890 1.820555 17 8 0 -5.832941 -2.698560 1.138037 18 8 0 -6.088010 -1.411653 2.912739 19 6 0 -5.210634 -3.115536 -0.089957 20 1 0 -4.121505 -3.124766 -0.002964 21 1 0 -5.578681 -4.131367 -0.248958 22 1 0 -5.514785 -2.478466 -0.924057 23 6 0 -0.265881 -0.542140 -2.011922 24 6 0 0.812586 -0.322265 0.152597 25 6 0 0.571124 -1.844388 0.253487 26 6 0 -0.841720 -2.231755 -0.276729 27 6 0 -1.423662 -1.126745 -1.184795 28 1 0 0.236861 -1.397186 -2.491347 29 1 0 0.586500 -2.116984 1.318034 30 1 0 -0.701113 -3.144823 -0.863762 31 1 0 -2.180654 -1.551362 -1.853718 32 1 0 0.078015 0.190558 0.783398 33 8 0 0.674273 0.159890 -1.186468 34 8 0 2.046252 0.126248 0.698225 35 8 0 1.533746 -2.582255 -0.485345 36 1 0 2.327791 -2.645906 0.085676 37 8 0 -1.741411 -2.539205 0.765424 38 1 0 -2.163983 -1.699177 1.019193 39 6 0 -0.740147 0.427664 -3.114424 40 8 0 0.080832 0.729946 -4.121926 41 8 0 -1.847050 0.938137 -3.103073 42 6 0 1.412945 0.186810 -4.254553 43 1 0 1.878856 0.775834 -5.043492 44 1 0 1.988235 0.313117 -3.341479 45 1 0 1.360312 -0.863923 -4.560820 46 6 0 3.995856 1.191998 -0.295922 47 6 0 4.396054 1.386860 2.101068 48 6 0 5.047324 0.009266 1.909311 49 6 0 4.209909 -0.929622 0.998487 50 6 0 3.292319 -0.138482 0.025028 51 1 0 4.986590 0.939053 -0.698647 52 1 0 5.143427 -0.456111 2.899119 53 1 0 4.909208 -1.530411 0.407000 54 1 0 3.120311 -0.705819 -0.886777 55 1 0 3.450669 1.286143 2.648895 56 8 0 4.139593 2.023302 0.843431 57 8 0 5.205038 2.223686 2.855234 58 1 0 6.082871 2.186724 2.435899 59 8 0 6.334629 0.272347 1.342708 60 1 0 6.912966 -0.483965 1.524039 61 8 0 3.456304 -1.857962 1.780038 62 1 0 2.718049 -1.345092 2.156236 63 6 0 3.307425 1.927855 -1.449106 64 8 0 2.485913 2.960637 -1.248993 65 8 0 3.520207 1.523176 -2.576954 66 6 0 2.053807 3.406811 0.053243 67 1 0 1.177412 4.026918 -0.142543 68 1 0 1.784093 2.561316 0.687031 69 1 0 2.837897 3.995450 0.532755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1500547 0.0567451 0.0542560 Leave Link 202 at Wed Mar 26 16:12:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5306.0515765556 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:12:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.30D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 623 623 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:12:03 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:12:03 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.009563 -0.034199 -0.018708 Rot= 0.999993 0.003012 -0.001379 -0.001525 Ang= 0.42 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10377735840 Leave Link 401 at Wed Mar 26 16:12:06 2014, MaxMem= 1048576000 cpu: 27.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.01972020189 DIIS: error= 5.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.01972020189 IErMin= 1 ErrMin= 5.30D-03 ErrMax= 5.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-02 BMatP= 7.77D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.350 Goal= None Shift= 0.000 GapD= 1.350 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.35D-04 MaxDP=2.79D-02 OVMax= 4.90D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.34D-04 CP: 9.98D-01 E= -2172.15624626166 Delta-E= -0.136526059771 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15624626166 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 7.77D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.190D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.188D-01 0.102D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=2.09D-02 DE=-1.37D-01 OVMax= 2.82D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.06D-04 CP: 9.97D-01 1.03D+00 E= -2172.15210345314 Delta-E= 0.004142808512 Rises=F Damp=F DIIS: error= 2.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.15624626166 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 2.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-03 BMatP= 2.97D-03 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.480D-01 0.687D+00 0.361D+00 Coeff-En: 0.000D+00 0.700D+00 0.300D+00 Coeff: -0.743D-02 0.698D+00 0.310D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=1.45D-02 DE= 4.14D-03 OVMax= 2.05D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.07D-05 CP: 9.98D-01 1.06D+00 4.54D-01 E= -2172.15916932443 Delta-E= -0.007065871287 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15916932443 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-05 BMatP= 2.97D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.223D-01 0.264D+00 0.114D+00 0.644D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D-01 0.264D+00 0.114D+00 0.645D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=1.73D-03 DE=-7.07D-03 OVMax= 1.97D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.98D-05 CP: 9.98D-01 1.07D+00 4.19D-01 7.56D-01 E= -2172.15922029138 Delta-E= -0.000050966951 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15922029138 IErMin= 5 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 9.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.596D-02 0.534D-01 0.115D-01 0.420D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.286D+00 0.714D+00 Coeff: -0.595D-02 0.533D-01 0.115D-01 0.420D+00 0.522D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.74D-06 MaxDP=7.33D-04 DE=-5.10D-05 OVMax= 1.20D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.15920349225 Delta-E= 0.000016799136 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15920349225 IErMin= 1 ErrMin= 7.29D-05 ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.74D-06 MaxDP=7.33D-04 DE= 1.68D-05 OVMax= 5.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -2172.15920697069 Delta-E= -0.000003478445 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15920697069 IErMin= 2 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D+00 0.617D+00 Coeff: 0.383D+00 0.617D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=3.37D-04 DE=-3.48D-06 OVMax= 6.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 1.00D+00 9.87D-01 E= -2172.15920773958 Delta-E= -0.000000768885 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.15920773958 IErMin= 3 ErrMin= 3.59D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-01 0.451D+00 0.527D+00 Coeff: 0.222D-01 0.451D+00 0.527D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.87D-04 DE=-7.69D-07 OVMax= 4.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.27D-07 CP: 1.00D+00 1.00D+00 5.21D-01 E= -2172.15920948322 Delta-E= -0.000001743641 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15920948322 IErMin= 4 ErrMin= 8.94D-06 ErrMax= 8.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.257D+00 0.334D+00 0.411D+00 Coeff: -0.259D-02 0.257D+00 0.334D+00 0.411D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.54D-07 MaxDP=4.06D-05 DE=-1.74D-06 OVMax= 7.62D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.43D-07 CP: 1.00D+00 1.00D+00 5.54D-01 4.88D-01 E= -2172.15920959476 Delta-E= -0.000000111538 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15920959476 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.127D+00 0.169D+00 0.246D+00 0.461D+00 Coeff: -0.293D-02 0.127D+00 0.169D+00 0.246D+00 0.461D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.16D-05 DE=-1.12D-07 OVMax= 1.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 1.00D+00 5.53D-01 4.87D-01 5.79D-01 E= -2172.15920959929 Delta-E= -0.000000004537 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.15920959929 IErMin= 6 ErrMin= 5.35D-07 ErrMax= 5.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 6.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.440D-01 0.591D-01 0.915D-01 0.231D+00 0.576D+00 Coeff: -0.127D-02 0.440D-01 0.591D-01 0.915D-01 0.231D+00 0.576D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=3.28D-06 DE=-4.54D-09 OVMax= 6.58D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.00D+00 5.53D-01 4.89D-01 6.25D-01 CP: 8.37D-01 E= -2172.15920959950 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.15920959950 IErMin= 7 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-03 0.898D-02 0.122D-01 0.209D-01 0.754D-01 0.355D+00 Coeff-Com: 0.528D+00 Coeff: -0.366D-03 0.898D-02 0.122D-01 0.209D-01 0.754D-01 0.355D+00 Coeff: 0.528D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.66D-06 DE=-2.09D-10 OVMax= 3.00D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.00D+00 5.53D-01 4.91D-01 6.31D-01 CP: 8.93D-01 6.79D-01 E= -2172.15920959981 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.15920959981 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 6.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-04-0.376D-02-0.494D-02-0.655D-02-0.345D-02 0.958D-01 Coeff-Com: 0.320D+00 0.603D+00 Coeff: 0.472D-04-0.376D-02-0.494D-02-0.655D-02-0.345D-02 0.958D-01 Coeff: 0.320D+00 0.603D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=5.11D-07 DE=-3.13D-10 OVMax= 8.41D-07 SCF Done: E(RB3LYP) = -2172.15920960 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0087 KE= 2.153479148439D+03 PE=-1.569846034836D+04 EE= 6.066770413769D+03 Leave Link 502 at Wed Mar 26 16:14:32 2014, MaxMem= 1048576000 cpu: 1162.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:14:33 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:14:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:15:14 2014, MaxMem= 1048576000 cpu: 330.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.09966533D+00-1.14382570D+00-8.61088806D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905128 -0.000093746 -0.001012808 2 6 -0.000270103 -0.001986688 0.002095908 3 6 -0.001759576 -0.002922187 0.001603828 4 6 0.000533220 0.000352502 -0.000598470 5 6 0.000953287 0.000907311 0.000039748 6 1 0.000833877 0.000465798 0.000568808 7 1 -0.000520979 0.000357452 -0.000513239 8 1 -0.000160632 -0.000122696 -0.000248467 9 1 0.001508332 -0.000413048 -0.000255969 10 8 -0.000965352 0.004463631 -0.000264666 11 8 0.000022001 0.002790447 -0.002385232 12 8 0.002669454 -0.000079020 -0.004735828 13 1 -0.000220247 0.000506197 0.000692262 14 8 -0.000032223 0.000319911 0.000112103 15 1 -0.000132213 0.000227144 0.000343480 16 6 0.000118076 -0.001832702 0.002607454 17 8 -0.001500951 0.001200995 0.001308168 18 8 0.000159645 -0.001658696 -0.003619632 19 6 -0.000006052 -0.001709957 -0.001445781 20 1 -0.000978452 -0.000446620 0.000397239 21 1 -0.000166766 -0.000102653 0.000670232 22 1 0.000011363 -0.001283388 0.000765926 23 6 -0.000254748 -0.001165640 -0.000194363 24 6 -0.004202652 0.000423608 0.002034823 25 6 -0.000219323 0.002198713 0.001578549 26 6 -0.000286008 0.001375182 0.001188399 27 6 -0.000846389 -0.000760543 -0.001953901 28 1 0.000271799 0.000153473 0.000590374 29 1 0.000873384 -0.000312278 -0.001005727 30 1 0.000541351 0.000326550 0.000195052 31 1 -0.000104682 0.000605406 0.000667774 32 1 0.000052078 -0.000720033 -0.000343168 33 8 0.004110860 0.000003050 0.001428373 34 8 -0.001786259 -0.001191191 -0.003702408 35 8 0.006905050 -0.000604669 0.003808209 36 1 -0.003989006 -0.001128209 -0.001234160 37 8 -0.000178450 -0.002029415 0.000668911 38 1 0.000530182 0.000252388 -0.000226099 39 6 0.001436575 0.007976420 -0.000321413 40 8 -0.001180926 -0.001533753 0.001463964 41 8 0.000717386 -0.001902035 0.003014551 42 6 -0.001404176 -0.002615415 0.000258700 43 1 -0.000268342 -0.000056854 -0.000282517 44 1 -0.000802289 -0.000673747 -0.000462223 45 1 -0.000223356 0.000114670 -0.000249836 46 6 0.000492315 0.001171998 -0.001400011 47 6 0.002409070 0.001220410 0.000607686 48 6 0.000014344 -0.000255088 -0.001432325 49 6 -0.001504958 -0.001378321 0.004309216 50 6 0.001102254 0.000506338 0.002242491 51 1 -0.000343618 -0.000739690 0.000385159 52 1 -0.000419840 -0.000629125 -0.000952898 53 1 0.000055445 0.000501838 0.000729814 54 1 -0.000539593 0.000517787 -0.001948192 55 1 0.000644649 0.000109379 -0.000195820 56 8 0.004372925 -0.005089922 0.000802832 57 8 -0.001823529 -0.000222262 0.000993879 58 1 0.000890053 -0.000182942 -0.000491749 59 8 0.000155003 0.001136270 0.000268564 60 1 -0.000204495 0.000060868 0.000095296 61 8 -0.001333144 -0.000502238 -0.005246465 62 1 -0.000332770 -0.000460828 -0.001028972 63 6 -0.002180717 -0.000486452 -0.000815066 64 8 0.002369703 -0.001108105 -0.002093053 65 8 0.001132546 0.003893340 0.003067369 66 6 -0.002763800 0.002317267 0.001982869 67 1 -0.000388921 -0.000200735 -0.001143542 68 1 -0.000773531 0.002121595 -0.001055943 69 1 -0.001722287 0.000022955 -0.000728069 ------------------------------------------------------------------- Cartesian Forces: Max 0.007976420 RMS 0.001708616 Leave Link 716 at Wed Mar 26 16:15:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022540129 RMS 0.003079609 Search for a local minimum. Step number 9 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30796D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 3.44D-03 DEPred=-5.61D-03 R=-6.13D-01 Trust test=-6.13D-01 RLast= 4.47D-01 DXMaxT set to 2.12D-01 ITU= -1 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68117. Iteration 1 RMS(Cart)= 0.13665677 RMS(Int)= 0.00265096 Iteration 2 RMS(Cart)= 0.00812161 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00002461 RMS(Int)= 0.00001607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001607 ITry= 1 IFail=0 DXMaxC= 6.59D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53145 0.00229 0.00206 0.00000 0.00206 2.53351 R2 2.61354 0.00018 0.00013 0.00000 0.00013 2.61367 R3 2.84266 0.00582 0.01102 0.00000 0.01102 2.85367 R4 2.89798 -0.00349 0.00017 0.00000 0.00017 2.89815 R5 2.05914 0.00000 0.00539 0.00000 0.00539 2.06453 R6 2.70236 0.00074 -0.00490 0.00000 -0.00490 2.69747 R7 2.67522 -0.00178 -0.00526 0.00000 -0.00526 2.66996 R8 2.89122 -0.00160 -0.00213 0.00000 -0.00213 2.88909 R9 2.08440 -0.00078 -0.00003 0.00000 -0.00003 2.08437 R10 2.66351 0.00321 0.00026 0.00000 0.00026 2.66378 R11 2.82629 0.00061 0.00041 0.00000 0.00041 2.82670 R12 2.08991 -0.00069 -0.00011 0.00000 -0.00011 2.08980 R13 2.68126 0.00070 0.00031 0.00000 0.00031 2.68157 R14 2.04647 -0.00018 0.00106 0.00000 0.00106 2.04753 R15 2.70708 -0.00347 -0.00289 0.00000 -0.00289 2.70419 R16 1.84127 -0.00080 -0.00007 0.00000 -0.00007 1.84120 R17 1.83713 -0.00007 -0.00016 0.00000 -0.00016 1.83697 R18 2.54887 0.00160 -0.00410 0.00000 -0.00410 2.54477 R19 2.29370 -0.00353 -0.00247 0.00000 -0.00247 2.29123 R20 2.71825 0.00020 -0.00142 0.00000 -0.00142 2.71684 R21 2.06478 -0.00094 0.00028 0.00000 0.00028 2.06507 R22 2.06374 0.00005 0.00142 0.00000 0.00142 2.06516 R23 2.06499 -0.00134 0.00016 0.00000 0.00016 2.06514 R24 2.90696 -0.00320 -0.00711 0.00000 -0.00710 2.89986 R25 2.08187 -0.00025 0.00081 0.00000 0.00081 2.08269 R26 2.71102 0.00252 -0.00095 0.00000 -0.00095 2.71007 R27 2.91591 -0.00110 0.00173 0.00000 0.00173 2.91765 R28 2.91860 -0.00164 -0.00575 0.00000 -0.00575 2.91284 R29 2.07052 -0.00057 0.00177 0.00000 0.00177 2.07229 R30 2.70218 -0.00065 -0.00343 0.00000 -0.00344 2.69873 R31 2.68634 -0.00438 -0.01135 0.00000 -0.01135 2.67499 R32 2.94416 -0.00048 -0.00387 0.00000 -0.00388 2.94028 R33 2.07681 -0.00088 0.00075 0.00000 0.00075 2.07756 R34 2.68378 0.00154 0.00303 0.00000 0.00303 2.68681 R35 2.91795 0.00123 0.00301 0.00000 0.00302 2.92097 R36 2.06843 -0.00031 0.00189 0.00000 0.00189 2.07032 R37 2.66582 0.00049 0.00081 0.00000 0.00081 2.66663 R38 2.07078 -0.00057 0.00117 0.00000 0.00117 2.07194 R39 2.72275 0.00040 -0.00370 0.00000 -0.00370 2.71905 R40 1.85215 -0.00388 -0.00343 0.00000 -0.00343 1.84872 R41 1.84053 -0.00007 0.00008 0.00000 0.00008 1.84061 R42 2.52152 -0.00402 -0.00632 0.00000 -0.00632 2.51520 R43 2.30356 -0.00142 -0.00148 0.00000 -0.00148 2.30208 R44 2.73006 -0.00120 -0.00227 0.00000 -0.00227 2.72779 R45 2.05837 0.00006 0.00190 0.00000 0.00190 2.06027 R46 2.05330 -0.00089 0.00265 0.00000 0.00265 2.05595 R47 2.07062 -0.00003 0.00038 0.00000 0.00038 2.07100 R48 2.90806 0.00395 0.00489 0.00000 0.00488 2.91294 R49 2.07674 -0.00028 0.00030 0.00000 0.00030 2.07704 R50 2.67905 -0.00025 0.00198 0.00000 0.00199 2.68104 R51 2.89397 0.00569 0.01142 0.00000 0.01142 2.90539 R52 2.90225 -0.00073 -0.00048 0.00000 -0.00049 2.90176 R53 2.07355 -0.00066 0.00147 0.00000 0.00147 2.07502 R54 2.70731 0.00020 -0.00563 0.00000 -0.00563 2.70169 R55 2.62087 -0.00052 -0.00023 0.00000 -0.00023 2.62064 R56 2.93509 -0.00128 -0.00295 0.00000 -0.00296 2.93213 R57 2.07486 -0.00063 0.00071 0.00000 0.00071 2.07557 R58 2.70396 0.00003 -0.00161 0.00000 -0.00161 2.70235 R59 2.93699 -0.00266 -0.00241 0.00000 -0.00242 2.93457 R60 2.06994 -0.00063 0.00026 0.00000 0.00026 2.07020 R61 2.69944 -0.00193 0.00011 0.00000 0.00011 2.69955 R62 2.05524 0.00145 0.00313 0.00000 0.00313 2.05837 R63 1.83974 0.00102 0.00136 0.00000 0.00136 1.84110 R64 1.83154 -0.00015 -0.00030 0.00000 -0.00030 1.83124 R65 1.84147 -0.00039 -0.00069 0.00000 -0.00069 1.84078 R66 2.52232 0.00400 -0.00350 0.00000 -0.00350 2.51881 R67 2.29979 -0.00394 -0.00192 0.00000 -0.00192 2.29787 R68 2.72645 0.00215 -0.00119 0.00000 -0.00119 2.72526 R69 2.06225 0.00040 0.00176 0.00000 0.00176 2.06402 R70 2.06084 -0.00207 -0.00038 0.00000 -0.00038 2.06045 R71 2.06251 -0.00155 -0.00027 0.00000 -0.00027 2.06224 A1 2.16492 -0.00275 -0.00227 0.00000 -0.00227 2.16265 A2 2.08859 -0.00384 -0.00214 0.00000 -0.00214 2.08645 A3 2.02945 0.00658 0.00453 0.00000 0.00453 2.03399 A4 1.94225 -0.00107 -0.00670 0.00000 -0.00670 1.93555 A5 1.94841 0.00145 0.00239 0.00000 0.00240 1.95082 A6 1.89945 -0.00238 0.00282 0.00000 0.00285 1.90229 A7 1.82692 -0.00003 0.00117 0.00000 0.00117 1.82809 A8 1.92565 -0.00007 -0.00922 0.00000 -0.00922 1.91643 A9 1.92065 0.00226 0.00924 0.00000 0.00926 1.92991 A10 1.93045 0.00010 -0.00011 0.00000 -0.00011 1.93034 A11 1.85616 0.00081 -0.00127 0.00000 -0.00127 1.85489 A12 1.98033 -0.00259 0.00010 0.00000 0.00010 1.98043 A13 1.88077 -0.00051 -0.00241 0.00000 -0.00241 1.87836 A14 1.86702 0.00233 0.00133 0.00000 0.00133 1.86835 A15 1.94759 -0.00011 0.00220 0.00000 0.00220 1.94978 A16 1.91195 -0.00069 -0.00132 0.00000 -0.00132 1.91063 A17 1.87582 0.00006 -0.00283 0.00000 -0.00283 1.87299 A18 1.93582 0.00042 0.00110 0.00000 0.00109 1.93691 A19 1.91340 -0.00005 0.00080 0.00000 0.00080 1.91421 A20 1.90979 0.00038 0.00085 0.00000 0.00085 1.91064 A21 1.91676 -0.00013 0.00135 0.00000 0.00135 1.91810 A22 2.11949 0.00163 0.00158 0.00000 0.00159 2.12108 A23 2.07742 -0.00104 -0.00301 0.00000 -0.00301 2.07441 A24 2.08627 -0.00060 0.00143 0.00000 0.00143 2.08770 A25 2.07152 0.00003 0.00079 0.00000 0.00079 2.07230 A26 2.06508 -0.00734 -0.00960 0.00000 -0.00960 2.05548 A27 1.90313 0.00045 0.00132 0.00000 0.00132 1.90444 A28 1.84484 0.00074 -0.00117 0.00000 -0.00117 1.84367 A29 2.12324 0.01268 0.00895 0.00000 0.00895 2.13219 A30 2.08619 -0.00437 0.00006 0.00000 0.00006 2.08625 A31 2.07374 -0.00831 -0.00902 0.00000 -0.00901 2.06473 A32 2.20820 0.01163 0.01505 0.00000 0.01505 2.22325 A33 1.94520 -0.00029 0.00131 0.00000 0.00131 1.94651 A34 1.82155 -0.00134 -0.00401 0.00000 -0.00400 1.81754 A35 1.94144 0.00085 -0.00081 0.00000 -0.00081 1.94063 A36 1.91736 -0.00005 0.00190 0.00000 0.00190 1.91925 A37 1.92105 0.00067 0.00020 0.00000 0.00020 1.92126 A38 1.91490 0.00004 0.00129 0.00000 0.00129 1.91619 A39 1.85719 -0.00111 0.00093 0.00000 0.00093 1.85812 A40 1.94961 0.00182 0.00665 0.00000 0.00672 1.95634 A41 1.97328 -0.00415 -0.00402 0.00000 -0.00405 1.96922 A42 1.90830 0.00016 0.00000 0.00000 -0.00002 1.90828 A43 1.89349 0.00323 0.00724 0.00000 0.00725 1.90074 A44 1.88071 0.00022 -0.01034 0.00000 -0.01037 1.87035 A45 1.89532 -0.00199 0.00733 0.00000 0.00734 1.90266 A46 1.95882 0.00329 -0.00347 0.00000 -0.00342 1.95541 A47 2.00595 -0.00747 -0.00167 0.00000 -0.00161 2.00435 A48 1.89280 0.00108 0.00570 0.00000 0.00569 1.89850 A49 1.78562 0.00257 0.01158 0.00000 0.01157 1.79719 A50 1.91452 0.00271 -0.01739 0.00000 -0.01737 1.89714 A51 1.94398 -0.00204 -0.00002 0.00000 -0.00004 1.94395 A52 1.88130 0.00078 0.00074 0.00000 0.00074 1.88204 A53 1.95205 0.00066 -0.00709 0.00000 -0.00708 1.94497 A54 1.85529 -0.00066 0.00298 0.00000 0.00297 1.85826 A55 1.88435 0.00315 0.00424 0.00000 0.00425 1.88860 A56 1.94504 -0.00205 -0.00041 0.00000 -0.00041 1.94463 A57 1.94333 0.00055 0.00003 0.00000 0.00008 1.94341 A58 1.84776 -0.00013 -0.01053 0.00000 -0.01052 1.83724 A59 1.96181 -0.00086 0.00557 0.00000 0.00555 1.96736 A60 1.90708 -0.00004 -0.00368 0.00000 -0.00367 1.90341 A61 1.92843 0.00060 0.00581 0.00000 0.00582 1.93424 A62 1.87164 -0.00017 0.00170 0.00000 0.00169 1.87333 A63 1.95480 -0.00483 -0.01572 0.00000 -0.01566 1.93914 A64 1.86467 0.00565 0.01681 0.00000 0.01676 1.88143 A65 1.92637 -0.00116 -0.00466 0.00000 -0.00459 1.92177 A66 1.88023 -0.00045 0.00845 0.00000 0.00847 1.88870 A67 1.91661 0.00167 -0.00304 0.00000 -0.00303 1.91358 A68 1.91988 -0.00076 -0.00118 0.00000 -0.00119 1.91869 A69 2.02329 -0.00432 0.00312 0.00000 0.00318 2.02647 A70 2.10973 0.00813 -0.01035 0.00000 -0.01035 2.09938 A71 1.85436 -0.00076 0.00141 0.00000 0.00141 1.85577 A72 1.85586 -0.00104 -0.00300 0.00000 -0.00300 1.85286 A73 2.08606 -0.00068 -0.00509 0.00000 -0.00499 2.08107 A74 2.13606 -0.00350 -0.00203 0.00000 -0.00193 2.13413 A75 2.06106 0.00418 0.00630 0.00000 0.00639 2.06745 A76 2.15493 -0.00389 -0.00100 0.00000 -0.00100 2.15393 A77 1.83133 -0.00015 -0.00204 0.00000 -0.00204 1.82929 A78 1.94696 0.00004 -0.00167 0.00000 -0.00167 1.94529 A79 1.91972 -0.00051 -0.00178 0.00000 -0.00178 1.91794 A80 1.89581 0.00069 0.00436 0.00000 0.00436 1.90018 A81 1.91416 -0.00008 0.00044 0.00000 0.00044 1.91461 A82 1.95173 0.00001 0.00063 0.00000 0.00064 1.95237 A83 1.86459 -0.00036 -0.00720 0.00000 -0.00719 1.85740 A84 1.96677 -0.00323 -0.00572 0.00000 -0.00570 1.96107 A85 1.94654 0.00365 0.00124 0.00000 0.00124 1.94779 A86 1.91566 -0.00103 0.00234 0.00000 0.00236 1.91802 A87 1.81307 -0.00272 -0.00630 0.00000 -0.00629 1.80678 A88 1.94872 0.00348 0.01450 0.00000 0.01449 1.96321 A89 1.92342 -0.00008 -0.00204 0.00000 -0.00204 1.92138 A90 1.94420 -0.00008 0.00284 0.00000 0.00285 1.94705 A91 1.94095 0.00018 0.00176 0.00000 0.00177 1.94273 A92 1.90161 -0.00058 -0.00634 0.00000 -0.00635 1.89527 A93 1.86132 -0.00040 -0.00427 0.00000 -0.00428 1.85705 A94 1.88991 0.00093 0.00763 0.00000 0.00764 1.89755 A95 1.96796 -0.00036 0.00125 0.00000 0.00125 1.96921 A96 1.88047 0.00024 0.00342 0.00000 0.00342 1.88389 A97 1.84007 -0.00039 -0.00151 0.00000 -0.00152 1.83855 A98 1.89614 -0.00045 -0.00137 0.00000 -0.00137 1.89477 A99 1.94334 0.00090 -0.00262 0.00000 -0.00262 1.94073 A100 1.93495 0.00006 0.00109 0.00000 0.00110 1.93605 A101 1.95834 0.00078 -0.00071 0.00000 -0.00069 1.95765 A102 1.87969 -0.00085 -0.01114 0.00000 -0.01114 1.86855 A103 1.93525 0.00452 0.00621 0.00000 0.00622 1.94147 A104 1.89431 0.00060 -0.00263 0.00000 -0.00261 1.89170 A105 1.94124 -0.00448 0.00666 0.00000 0.00666 1.94791 A106 1.85021 -0.00062 0.00065 0.00000 0.00063 1.85085 A107 1.91131 0.00029 -0.00082 0.00000 -0.00082 1.91049 A108 1.88754 -0.00262 0.00512 0.00000 0.00513 1.89267 A109 1.92920 0.00191 -0.00445 0.00000 -0.00444 1.92476 A110 1.87635 0.00207 0.00148 0.00000 0.00148 1.87783 A111 1.92672 0.00059 -0.00238 0.00000 -0.00237 1.92435 A112 1.93152 -0.00229 0.00130 0.00000 0.00130 1.93281 A113 2.05234 0.00276 0.00101 0.00000 0.00103 2.05337 A114 1.84297 -0.00025 0.00471 0.00000 0.00471 1.84768 A115 1.89577 -0.00031 -0.00001 0.00000 -0.00001 1.89576 A116 1.84300 0.00003 0.00299 0.00000 0.00299 1.84599 A117 2.13599 0.02072 0.02106 0.00000 0.02110 2.15709 A118 2.04820 -0.00921 -0.00662 0.00000 -0.00658 2.04162 A119 2.09884 -0.01148 -0.01442 0.00000 -0.01438 2.08446 A120 2.16390 0.02254 0.02614 0.00000 0.02614 2.19004 A121 1.82793 -0.00267 -0.00719 0.00000 -0.00718 1.82075 A122 1.93785 0.00154 0.00054 0.00000 0.00054 1.93839 A123 1.92642 0.00115 0.00129 0.00000 0.00129 1.92771 A124 1.92431 -0.00061 0.00102 0.00000 0.00102 1.92533 A125 1.92761 -0.00013 0.00086 0.00000 0.00087 1.92848 A126 1.91823 0.00059 0.00302 0.00000 0.00303 1.92125 D1 -0.01922 -0.00033 0.00748 0.00000 0.00748 -0.01174 D2 3.12616 -0.00005 0.00282 0.00000 0.00282 3.12898 D3 -3.13704 0.00007 -0.00062 0.00000 -0.00063 -3.13767 D4 0.00833 0.00034 -0.00528 0.00000 -0.00529 0.00304 D5 0.10805 -0.00020 -0.00929 0.00000 -0.00930 0.09875 D6 -3.05658 -0.00071 -0.00148 0.00000 -0.00149 -3.05807 D7 -3.02481 0.00028 -0.01046 0.00000 -0.01046 -3.03527 D8 0.11088 0.00104 0.00040 0.00000 0.00039 0.11127 D9 0.13874 0.00075 -0.01791 0.00000 -0.01790 0.12084 D10 -3.00875 0.00151 -0.00705 0.00000 -0.00705 -3.01580 D11 2.99460 0.00099 -0.00173 0.00000 -0.00173 2.99287 D12 0.95712 0.00107 0.00190 0.00000 0.00190 0.95902 D13 -1.19050 0.00228 -0.00003 0.00000 -0.00003 -1.19052 D14 0.96040 0.00079 -0.00043 0.00000 -0.00043 0.95997 D15 -1.07708 0.00088 0.00320 0.00000 0.00320 -1.07387 D16 3.05849 0.00208 0.00128 0.00000 0.00127 3.05977 D17 -1.16294 -0.00138 -0.01560 0.00000 -0.01561 -1.17855 D18 3.08276 -0.00129 -0.01197 0.00000 -0.01197 3.07079 D19 0.93514 -0.00008 -0.01390 0.00000 -0.01390 0.92124 D20 -0.58089 -0.00027 0.00552 0.00000 0.00552 -0.57537 D21 -2.68399 0.00026 0.01158 0.00000 0.01157 -2.67242 D22 1.53015 -0.00077 0.01716 0.00000 0.01715 1.54731 D23 -2.70199 0.00592 0.08183 0.00000 0.08182 -2.62017 D24 -0.56628 0.00299 0.06954 0.00000 0.06953 -0.49675 D25 1.44103 0.00422 0.07092 0.00000 0.07094 1.51197 D26 -0.85140 -0.00008 0.00043 0.00000 0.00044 -0.85096 D27 1.22636 -0.00049 -0.00097 0.00000 -0.00097 1.22539 D28 -2.96139 -0.00037 -0.00046 0.00000 -0.00045 -2.96184 D29 1.17081 0.00065 -0.00251 0.00000 -0.00251 1.16829 D30 -3.03462 0.00024 -0.00392 0.00000 -0.00392 -3.03854 D31 -0.93918 0.00036 -0.00340 0.00000 -0.00340 -0.94259 D32 -3.01602 0.00153 -0.00049 0.00000 -0.00049 -3.01651 D33 -0.93826 0.00112 -0.00190 0.00000 -0.00190 -0.94016 D34 1.15718 0.00124 -0.00139 0.00000 -0.00139 1.15579 D35 0.67601 -0.00016 0.01147 0.00000 0.01147 0.68748 D36 2.80969 -0.00003 0.01234 0.00000 0.01234 2.82203 D37 -1.42047 0.00071 0.01145 0.00000 0.01145 -1.40903 D38 0.40911 0.00023 -0.00239 0.00000 -0.00238 0.40673 D39 -2.73629 -0.00004 0.00230 0.00000 0.00230 -2.73398 D40 -1.64529 0.00060 0.00135 0.00000 0.00135 -1.64393 D41 1.49250 0.00032 0.00604 0.00000 0.00604 1.49854 D42 2.53480 0.00056 -0.00133 0.00000 -0.00133 2.53347 D43 -0.61060 0.00028 0.00336 0.00000 0.00336 -0.60724 D44 -0.93803 -0.00028 -0.00499 0.00000 -0.00499 -0.94303 D45 -3.04930 0.00006 -0.00460 0.00000 -0.00460 -3.05390 D46 1.13284 -0.00003 -0.00696 0.00000 -0.00696 1.12587 D47 1.95767 0.00064 0.00683 0.00000 0.00677 1.96444 D48 -2.27060 0.00089 0.01847 0.00000 0.01851 -2.25209 D49 -0.18360 0.00270 0.02453 0.00000 0.02456 -0.15904 D50 0.12261 0.00190 -0.00619 0.00000 -0.00618 0.11643 D51 -3.01312 0.00113 -0.01693 0.00000 -0.01694 -3.03006 D52 0.94630 0.00055 0.00362 0.00000 0.00362 0.94991 D53 3.01476 -0.00043 0.00418 0.00000 0.00418 3.01894 D54 -1.20476 -0.00073 0.00299 0.00000 0.00299 -1.20176 D55 2.96014 0.00386 0.04764 0.00000 0.04767 3.00781 D56 0.91454 -0.00001 0.03101 0.00000 0.03101 0.94555 D57 -1.17625 0.00022 0.02914 0.00000 0.02913 -1.14712 D58 0.87868 0.00333 0.04329 0.00000 0.04332 0.92200 D59 -1.16693 -0.00054 0.02666 0.00000 0.02666 -1.14027 D60 3.02547 -0.00031 0.02479 0.00000 0.02478 3.05025 D61 -1.24626 0.00472 0.05483 0.00000 0.05485 -1.19141 D62 2.99132 0.00086 0.03820 0.00000 0.03819 3.02951 D63 0.90054 0.00109 0.03633 0.00000 0.03631 0.93685 D64 0.53096 0.00081 -0.02979 0.00000 -0.02977 0.50119 D65 -1.51999 0.00098 -0.03499 0.00000 -0.03498 -1.55497 D66 2.70844 -0.00308 -0.03779 0.00000 -0.03776 2.67068 D67 -2.83027 0.00511 0.06624 0.00000 0.06627 -2.76401 D68 0.31348 0.00270 0.02845 0.00000 0.02845 0.34193 D69 -0.77460 0.00335 0.06972 0.00000 0.06973 -0.70488 D70 2.36915 0.00094 0.03192 0.00000 0.03191 2.40106 D71 1.28969 0.00541 0.06788 0.00000 0.06788 1.35757 D72 -1.84975 0.00300 0.03008 0.00000 0.03006 -1.81968 D73 1.08521 -0.00012 -0.00121 0.00000 -0.00122 1.08398 D74 -0.94363 0.00134 -0.00524 0.00000 -0.00524 -0.94887 D75 -3.08755 0.00295 -0.00072 0.00000 -0.00072 -3.08827 D76 -1.00714 -0.00219 -0.01107 0.00000 -0.01109 -1.01823 D77 -3.03598 -0.00073 -0.01510 0.00000 -0.01511 -3.05108 D78 1.10329 0.00087 -0.01058 0.00000 -0.01059 1.09270 D79 3.07234 -0.00252 0.01716 0.00000 0.01715 3.08949 D80 1.04351 -0.00106 0.01313 0.00000 0.01313 1.05664 D81 -1.10042 0.00055 0.01765 0.00000 0.01765 -1.08277 D82 0.54343 0.00187 0.02291 0.00000 0.02293 0.56636 D83 -1.55038 0.00159 0.01211 0.00000 0.01210 -1.53827 D84 2.79579 -0.00331 0.00437 0.00000 0.00432 2.80011 D85 1.26850 0.00931 0.01306 0.00000 0.01304 1.28154 D86 -2.96440 0.00490 0.02859 0.00000 0.02857 -2.93583 D87 -0.95780 0.00851 0.03353 0.00000 0.03357 -0.92424 D88 0.34061 0.00051 0.00916 0.00000 0.00917 0.34978 D89 2.41138 0.00068 -0.00143 0.00000 -0.00143 2.40995 D90 -1.83379 -0.00006 -0.00288 0.00000 -0.00287 -1.83666 D91 2.38531 -0.00003 0.01180 0.00000 0.01180 2.39710 D92 -1.82711 0.00015 0.00120 0.00000 0.00120 -1.82591 D93 0.21091 -0.00060 -0.00025 0.00000 -0.00024 0.21067 D94 -1.80899 -0.00114 0.01518 0.00000 0.01517 -1.79382 D95 0.26178 -0.00097 0.00458 0.00000 0.00458 0.26635 D96 2.29979 -0.00171 0.00313 0.00000 0.00313 2.30293 D97 1.42586 0.00111 0.04158 0.00000 0.04158 1.46744 D98 -2.71264 0.00113 0.03987 0.00000 0.03987 -2.67276 D99 -0.68139 0.00108 0.04581 0.00000 0.04581 -0.63559 D100 -1.45068 0.00187 -0.00911 0.00000 -0.00907 -1.45975 D101 0.65261 -0.00097 -0.01364 0.00000 -0.01362 0.63898 D102 2.74132 0.00035 -0.01291 0.00000 -0.01288 2.72844 D103 2.79764 0.00173 0.00592 0.00000 0.00593 2.80357 D104 -1.38226 -0.00111 0.00138 0.00000 0.00138 -1.38088 D105 0.70645 0.00020 0.00211 0.00000 0.00212 0.70858 D106 0.74237 0.00161 0.00264 0.00000 0.00266 0.74503 D107 2.84566 -0.00123 -0.00189 0.00000 -0.00189 2.84376 D108 -1.34882 0.00008 -0.00116 0.00000 -0.00115 -1.34997 D109 1.55181 0.00026 -0.00591 0.00000 -0.00591 1.54590 D110 -0.63078 -0.00028 -0.01473 0.00000 -0.01473 -0.64551 D111 -2.70769 -0.00047 -0.01461 0.00000 -0.01460 -2.72229 D112 2.11391 0.01199 0.05755 0.00000 0.05755 2.17145 D113 -2.12949 0.01315 0.06177 0.00000 0.06177 -2.06772 D114 -0.01253 0.00983 0.06390 0.00000 0.06391 0.05137 D115 0.00839 0.00388 -0.00191 0.00000 -0.00188 0.00651 D116 -3.13527 0.00618 0.03451 0.00000 0.03448 -3.10079 D117 -2.94502 0.00002 0.01206 0.00000 0.01205 -2.93297 D118 -0.89553 0.00077 0.01520 0.00000 0.01520 -0.88033 D119 1.28063 0.00045 0.01353 0.00000 0.01353 1.29416 D120 3.02876 -0.00258 -0.00144 0.00000 -0.00144 3.02731 D121 0.98193 -0.00078 -0.00794 0.00000 -0.00794 0.97398 D122 -1.12650 0.00037 -0.00904 0.00000 -0.00905 -1.13554 D123 0.92358 0.00086 0.00373 0.00000 0.00374 0.92732 D124 -1.12325 0.00266 -0.00276 0.00000 -0.00276 -1.12601 D125 3.05151 0.00382 -0.00386 0.00000 -0.00386 3.04765 D126 -1.28430 -0.00420 -0.01224 0.00000 -0.01224 -1.29654 D127 2.95205 -0.00240 -0.01873 0.00000 -0.01874 2.93331 D128 0.84363 -0.00125 -0.01984 0.00000 -0.01984 0.82379 D129 0.62325 -0.00270 0.01407 0.00000 0.01407 0.63731 D130 -1.45241 0.00052 0.02517 0.00000 0.02516 -1.42725 D131 2.82996 0.00246 0.02297 0.00000 0.02298 2.85294 D132 1.77563 -0.00034 -0.00208 0.00000 -0.00209 1.77354 D133 -1.34759 -0.00216 -0.02579 0.00000 -0.02579 -1.37339 D134 -2.50535 -0.00059 -0.01333 0.00000 -0.01334 -2.51869 D135 0.65462 -0.00242 -0.03704 0.00000 -0.03704 0.61758 D136 -0.44209 -0.00168 -0.00709 0.00000 -0.00708 -0.44916 D137 2.71787 -0.00351 -0.03080 0.00000 -0.03078 2.68710 D138 1.14073 -0.00019 -0.00306 0.00000 -0.00306 1.13767 D139 -0.95152 0.00042 -0.00441 0.00000 -0.00441 -0.95592 D140 -3.01868 0.00045 -0.00656 0.00000 -0.00656 -3.02524 D141 -0.97213 0.00064 0.00444 0.00000 0.00444 -0.96769 D142 -3.06438 0.00126 0.00310 0.00000 0.00309 -3.06128 D143 1.15165 0.00128 0.00094 0.00000 0.00094 1.15259 D144 -3.08213 -0.00062 -0.00855 0.00000 -0.00855 -3.09068 D145 1.10881 -0.00001 -0.00990 0.00000 -0.00990 1.09892 D146 -0.95835 0.00002 -0.01205 0.00000 -0.01205 -0.97040 D147 0.42360 -0.00011 -0.01666 0.00000 -0.01665 0.40695 D148 -1.70196 0.00043 -0.01168 0.00000 -0.01167 -1.71363 D149 2.56322 0.00070 -0.00732 0.00000 -0.00733 2.55589 D150 0.88674 0.00025 0.02725 0.00000 0.02725 0.91399 D151 2.98423 0.00001 0.02313 0.00000 0.02313 3.00736 D152 -1.25485 -0.00039 0.01730 0.00000 0.01731 -1.23754 D153 0.43311 -0.00022 0.00511 0.00000 0.00511 0.43823 D154 2.51678 0.00044 -0.00562 0.00000 -0.00563 2.51114 D155 -1.74936 0.00163 -0.00799 0.00000 -0.00799 -1.75735 D156 2.51630 -0.00045 0.00924 0.00000 0.00925 2.52555 D157 -1.68322 0.00021 -0.00149 0.00000 -0.00150 -1.68472 D158 0.33383 0.00140 -0.00386 0.00000 -0.00386 0.32997 D159 -1.63112 -0.00010 0.00800 0.00000 0.00800 -1.62312 D160 0.45254 0.00057 -0.00273 0.00000 -0.00274 0.44980 D161 2.46959 0.00176 -0.00510 0.00000 -0.00510 2.46449 D162 2.75097 0.00006 0.00320 0.00000 0.00320 2.75417 D163 -1.39256 -0.00011 0.00225 0.00000 0.00225 -1.39031 D164 0.72065 -0.00003 -0.00052 0.00000 -0.00052 0.72013 D165 -1.52931 0.00025 -0.00791 0.00000 -0.00791 -1.53722 D166 0.53295 0.00032 -0.00531 0.00000 -0.00532 0.52763 D167 2.63835 0.00098 -0.00652 0.00000 -0.00652 2.63183 D168 2.67879 0.00043 0.00795 0.00000 0.00795 2.68674 D169 -1.54214 0.00050 0.01055 0.00000 0.01054 -1.53159 D170 0.56327 0.00116 0.00934 0.00000 0.00934 0.57261 D171 0.64987 0.00336 0.00498 0.00000 0.00498 0.65485 D172 2.71213 0.00343 0.00758 0.00000 0.00757 2.71970 D173 -1.46566 0.00409 0.00637 0.00000 0.00637 -1.45929 D174 1.31016 0.00069 0.00316 0.00000 0.00315 1.31330 D175 -0.88192 -0.00037 -0.00576 0.00000 -0.00575 -0.88767 D176 -2.93774 0.00165 -0.00654 0.00000 -0.00654 -2.94428 D177 -0.11296 -0.00351 -0.00742 0.00000 -0.00744 -0.12040 D178 3.00975 -0.00160 0.01688 0.00000 0.01690 3.02665 D179 -2.83648 0.00019 -0.00783 0.00000 -0.00783 -2.84431 D180 -0.75977 -0.00131 -0.01053 0.00000 -0.01053 -0.77030 D181 1.37190 0.00128 -0.00542 0.00000 -0.00542 1.36648 Item Value Threshold Converged? Maximum Force 0.022540 0.000450 NO RMS Force 0.003080 0.000300 NO Maximum Displacement 0.659301 0.001800 NO RMS Displacement 0.140968 0.001200 NO Predicted change in Energy=-1.032631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:15:14 2014, MaxMem= 1048576000 cpu: 0.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.695488 -0.440372 1.260033 2 6 0 -3.342035 0.186984 -0.643488 3 6 0 -3.571648 1.635032 -0.193525 4 6 0 -3.521686 1.738951 1.330961 5 6 0 -4.389251 0.678785 1.931691 6 1 0 -4.593686 1.899660 -0.512942 7 1 0 -2.471340 1.578499 1.637538 8 1 0 -4.783226 0.812568 2.932126 9 1 0 -3.524620 0.078280 -1.715128 10 8 0 -4.262515 -0.711897 -0.025176 11 8 0 -2.011238 -0.181819 -0.344816 12 8 0 -2.616235 2.538782 -0.700896 13 1 0 -2.410706 2.301380 -1.623232 14 8 0 -3.962821 3.014931 1.767892 15 1 0 -3.418480 3.659717 1.285305 16 6 0 -5.579562 -1.479230 1.907788 17 8 0 -5.823041 -2.672482 1.333079 18 8 0 -6.096700 -1.240520 2.978145 19 6 0 -5.219554 -3.207461 0.142891 20 1 0 -4.128926 -3.207492 0.211538 21 1 0 -5.590391 -4.234290 0.093973 22 1 0 -5.539626 -2.655810 -0.744524 23 6 0 -0.236539 -0.516077 -1.994865 24 6 0 0.824298 -0.318711 0.181000 25 6 0 0.614813 -1.844015 0.255218 26 6 0 -0.785293 -2.251345 -0.287649 27 6 0 -1.381124 -1.148108 -1.191571 28 1 0 0.279513 -1.343996 -2.507596 29 1 0 0.635051 -2.135466 1.315088 30 1 0 -0.611240 -3.150790 -0.888453 31 1 0 -2.116357 -1.584091 -1.878231 32 1 0 0.077811 0.175671 0.814159 33 8 0 0.695682 0.175538 -1.152667 34 8 0 2.050822 0.139940 0.718629 35 8 0 1.601848 -2.541184 -0.493935 36 1 0 2.380106 -2.630028 0.092147 37 8 0 -1.687833 -2.600022 0.739535 38 1 0 -2.125371 -1.772413 1.008455 39 6 0 -0.732923 0.494620 -3.051218 40 8 0 0.049604 0.789851 -4.086603 41 8 0 -1.835849 1.008514 -2.992074 42 6 0 1.354139 0.205986 -4.288915 43 1 0 1.807966 0.804715 -5.078982 44 1 0 1.967378 0.281969 -3.393468 45 1 0 1.250040 -0.831798 -4.625400 46 6 0 3.994224 1.267852 -0.217043 47 6 0 4.450893 1.255727 2.176832 48 6 0 5.079503 -0.107467 1.853646 49 6 0 4.209061 -0.958929 0.891949 50 6 0 3.282316 -0.080730 0.007961 51 1 0 4.975516 1.032325 -0.652541 52 1 0 5.198417 -0.657339 2.796969 53 1 0 4.895483 -1.505672 0.236188 54 1 0 3.085453 -0.567136 -0.946557 55 1 0 3.516965 1.116970 2.737410 56 8 0 4.163366 1.996628 0.988408 57 8 0 5.283283 2.015730 2.984724 58 1 0 6.148686 2.029370 2.537403 59 8 0 6.351583 0.190755 1.272408 60 1 0 6.925849 -0.583591 1.370722 61 8 0 3.469610 -1.951540 1.605151 62 1 0 2.742926 -1.474946 2.045221 63 6 0 3.304041 2.096262 -1.313027 64 8 0 2.486279 3.118024 -1.060269 65 8 0 3.535953 1.787672 -2.466110 66 6 0 2.016099 3.510698 0.245307 67 1 0 1.156268 4.152519 0.041046 68 1 0 1.709935 2.642190 0.829095 69 1 0 2.789687 4.066380 0.777934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488426 0.0564409 0.0539624 Leave Link 202 at Wed Mar 26 16:15:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5296.9568569327 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:15:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.20D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 624 628 630 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:15:16 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:15:16 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.002847 -0.010527 -0.005755 Rot= 0.999999 0.000941 -0.000491 -0.000498 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.006755 0.023574 0.013117 Rot= 0.999997 -0.002058 0.000888 0.001021 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.19D-01 Max alpha theta= 4.529 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 16:15:18 2014, MaxMem= 1048576000 cpu: 15.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16396200676 DIIS: error= 1.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16396200676 IErMin= 1 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-05 BMatP= 9.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.029 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=2.41D-03 OVMax= 1.81D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.19D-05 CP: 1.00D+00 E= -2172.16400896886 Delta-E= -0.000046962095 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16400896886 IErMin= 2 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-05 BMatP= 9.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.402D+00 0.598D+00 Coeff-En: 0.933D-01 0.907D+00 Coeff: 0.402D+00 0.598D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.30D-03 DE=-4.70D-05 OVMax= 1.74D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 8.88D-01 E= -2172.16402678331 Delta-E= -0.000017814449 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16402678331 IErMin= 3 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 5.29D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.903D-02 0.430D+00 0.561D+00 Coeff-En: 0.000D+00 0.388D+00 0.612D+00 Coeff: 0.902D-02 0.430D+00 0.561D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=7.51D-04 DE=-1.78D-05 OVMax= 1.13D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2172.16396969871 Delta-E= 0.000057084601 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16396969871 IErMin= 1 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-06 BMatP= 7.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=7.51D-04 DE= 5.71D-05 OVMax= 9.39D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 E= -2172.16396928851 Delta-E= 0.000000410193 Rises=F Damp=F DIIS: error= 9.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16396969871 IErMin= 1 ErrMin= 6.67D-05 ErrMax= 9.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-06 BMatP= 7.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D+00 0.464D+00 Coeff: 0.536D+00 0.464D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=4.99D-04 DE= 4.10D-07 OVMax= 9.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.56D-06 CP: 1.00D+00 9.66D-01 E= -2172.16397459822 Delta-E= -0.000005309705 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16397459822 IErMin= 3 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 7.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-01 0.327D+00 0.651D+00 Coeff: 0.218D-01 0.327D+00 0.651D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.05D-04 DE=-5.31D-06 OVMax= 3.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.46D-07 CP: 1.00D+00 9.86D-01 6.70D-01 E= -2172.16397618399 Delta-E= -0.000001585773 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16397618399 IErMin= 4 ErrMin= 7.22D-06 ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.189D+00 0.409D+00 0.407D+00 Coeff: -0.465D-02 0.189D+00 0.409D+00 0.407D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=3.08D-05 DE=-1.59D-06 OVMax= 3.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 9.86D-01 6.85D-01 4.40D-01 E= -2172.16397630462 Delta-E= -0.000000120631 Rises=F Damp=F DIIS: error= 9.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16397630462 IErMin= 5 ErrMin= 9.28D-07 ErrMax= 9.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.916D-01 0.200D+00 0.213D+00 0.499D+00 Coeff: -0.295D-02 0.916D-01 0.200D+00 0.213D+00 0.499D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.73D-08 MaxDP=8.26D-06 DE=-1.21D-07 OVMax= 6.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.83D-08 CP: 1.00D+00 9.86D-01 6.84D-01 4.44D-01 7.12D-01 E= -2172.16397630613 Delta-E= -0.000000001510 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16397630613 IErMin= 6 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-03 0.248D-01 0.544D-01 0.608D-01 0.232D+00 0.629D+00 Coeff: -0.924D-03 0.248D-01 0.544D-01 0.608D-01 0.232D+00 0.629D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.32D-06 DE=-1.51D-09 OVMax= 3.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 9.86D-01 6.84D-01 4.46D-01 7.59D-01 CP: 8.34D-01 E= -2172.16397630615 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16397630615 IErMin= 6 ErrMin= 2.67D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.269D-02 0.598D-02 0.836D-02 0.787D-01 0.431D+00 Coeff-Com: 0.473D+00 Coeff: -0.166D-03 0.269D-02 0.598D-02 0.836D-02 0.787D-01 0.431D+00 Coeff: 0.473D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.16D-06 DE=-1.73D-11 OVMax= 2.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.02D-09 CP: 1.00D+00 9.87D-01 6.84D-01 4.46D-01 7.66D-01 CP: 8.92D-01 5.23D-01 E= -2172.16397630620 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16397630620 IErMin= 8 ErrMin= 8.96D-08 ErrMax= 8.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 4.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.162D-02-0.348D-02-0.278D-02 0.188D-01 0.189D+00 Coeff-Com: 0.292D+00 0.508D+00 Coeff: 0.159D-04-0.162D-02-0.348D-02-0.278D-02 0.188D-01 0.189D+00 Coeff: 0.292D+00 0.508D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=2.80D-07 DE=-5.37D-11 OVMax= 6.60D-07 SCF Done: E(RB3LYP) = -2172.16397631 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0087 KE= 2.153487438365D+03 PE=-1.568039856699D+04 EE= 6.057790295385D+03 Leave Link 502 at Wed Mar 26 16:17:29 2014, MaxMem= 1048576000 cpu: 1041.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:17:29 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:17:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:18:11 2014, MaxMem= 1048576000 cpu: 331.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.12113555D+00-1.47003910D+00-1.09993901D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610254 -0.000996425 0.001091045 2 6 -0.001321551 0.000866564 -0.001699572 3 6 -0.000559530 -0.000673841 0.000636511 4 6 0.000601059 -0.000220802 -0.000336013 5 6 -0.000233240 -0.000072686 0.000155597 6 1 0.000570859 0.000617048 0.000340457 7 1 -0.000559035 0.000309484 -0.000173413 8 1 0.000071103 -0.000025879 -0.000516156 9 1 0.000486836 -0.000383905 0.002136532 10 8 -0.001299997 0.000674220 0.000166533 11 8 0.000409925 -0.001279190 0.000756249 12 8 0.000084150 0.000522139 -0.000580858 13 1 -0.000017822 -0.000294083 0.000037884 14 8 0.000026638 0.000008591 0.000298856 15 1 -0.000127789 0.000129016 -0.000130164 16 6 0.000797163 0.001291912 0.000197934 17 8 -0.001391692 -0.000628337 0.000229113 18 8 0.000328649 -0.000375570 -0.000862862 19 6 0.000437917 -0.000554346 -0.000568618 20 1 -0.000781686 -0.000395214 -0.000101551 21 1 0.000395705 0.000479563 0.000094981 22 1 0.000251537 -0.000781693 0.000574847 23 6 0.001593175 -0.000492728 -0.000861885 24 6 -0.003916416 0.001010168 0.000350641 25 6 0.001363303 0.000951488 0.001190942 26 6 0.000472210 0.000252749 -0.000714074 27 6 -0.001619314 0.000104909 -0.001061094 28 1 0.000055740 0.000747126 0.000673286 29 1 0.000288943 -0.000422626 -0.000965675 30 1 -0.000481061 0.000584145 0.000557517 31 1 0.000208629 0.000066923 0.000734178 32 1 0.000382652 -0.000845169 -0.000438763 33 8 0.001555248 -0.000141530 0.000009635 34 8 -0.000226746 -0.000132802 -0.000063664 35 8 0.000726042 -0.000636458 0.001023570 36 1 -0.001146251 -0.000408626 0.000629713 37 8 0.000030277 -0.000096403 0.000095210 38 1 -0.000101062 0.000266541 -0.000189656 39 6 0.000956837 -0.000103831 -0.000282243 40 8 -0.000303598 0.000669970 0.000225521 41 8 0.001210418 0.000752981 -0.000687943 42 6 0.000084705 -0.000502363 0.000122918 43 1 -0.000267048 -0.000475318 0.000276789 44 1 0.000445116 0.000229576 0.000571924 45 1 0.000320837 0.000558403 0.000300461 46 6 -0.001292691 -0.000401871 -0.000608816 47 6 -0.000245967 -0.000106796 0.002548508 48 6 -0.000202852 -0.000021575 -0.000484024 49 6 0.001359794 -0.000716045 0.001263629 50 6 0.000780270 0.000256533 0.000225709 51 1 -0.000519027 0.000179644 0.000535438 52 1 -0.000392012 -0.000003905 -0.000838343 53 1 -0.000648341 -0.000244477 0.000671955 54 1 0.000046940 0.000726226 -0.000334654 55 1 0.001126878 -0.000212090 -0.000042143 56 8 0.001181665 -0.000575191 -0.002247079 57 8 -0.000669631 0.000414126 0.000128896 58 1 0.000030199 -0.000505229 -0.000311923 59 8 0.000668570 0.000838224 0.000341190 60 1 0.000020501 -0.000045499 0.000079982 61 8 -0.000341059 0.000127991 -0.003227235 62 1 -0.000149422 0.000355460 -0.000285654 63 6 0.001002448 -0.000268081 -0.001326984 64 8 0.000302868 0.000882520 -0.000431156 65 8 -0.001287082 -0.000710435 0.000702199 66 6 -0.000806170 -0.000288373 0.000770136 67 1 0.000315227 -0.000517707 0.000182816 68 1 -0.000047701 0.000902275 -0.000279965 69 1 -0.000645495 -0.000219416 -0.000277124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003916416 RMS 0.000773135 Leave Link 716 at Wed Mar 26 16:18:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007919296 RMS 0.001166922 Search for a local minimum. Step number 10 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11669D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00318 0.00509 0.00579 0.00589 Eigenvalues --- 0.00692 0.00720 0.00774 0.00944 0.00994 Eigenvalues --- 0.01016 0.01025 0.01056 0.01185 0.01310 Eigenvalues --- 0.01339 0.01378 0.01397 0.01442 0.01450 Eigenvalues --- 0.01474 0.01507 0.01537 0.01549 0.01577 Eigenvalues --- 0.01594 0.01707 0.01788 0.02102 0.02173 Eigenvalues --- 0.02261 0.02274 0.02654 0.02898 0.03042 Eigenvalues --- 0.03200 0.03704 0.04018 0.04217 0.04378 Eigenvalues --- 0.04456 0.04512 0.04580 0.04780 0.04880 Eigenvalues --- 0.05032 0.05070 0.05128 0.05164 0.05254 Eigenvalues --- 0.05318 0.05490 0.05655 0.05925 0.06011 Eigenvalues --- 0.06079 0.06231 0.06374 0.06623 0.06682 Eigenvalues --- 0.06747 0.06848 0.07014 0.07053 0.07255 Eigenvalues --- 0.07304 0.07582 0.07914 0.08275 0.08811 Eigenvalues --- 0.09511 0.09707 0.10053 0.10065 0.10133 Eigenvalues --- 0.10177 0.10811 0.10813 0.10823 0.11190 Eigenvalues --- 0.11945 0.12222 0.13609 0.14350 0.15118 Eigenvalues --- 0.15471 0.15923 0.15965 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16027 0.16091 0.16251 0.16602 0.17203 Eigenvalues --- 0.17359 0.18260 0.18747 0.18931 0.19041 Eigenvalues --- 0.19495 0.19892 0.20094 0.20315 0.20857 Eigenvalues --- 0.21314 0.22676 0.23691 0.23945 0.24973 Eigenvalues --- 0.24986 0.24998 0.24999 0.25000 0.25138 Eigenvalues --- 0.25531 0.25691 0.26065 0.26661 0.26996 Eigenvalues --- 0.27446 0.27748 0.27835 0.27930 0.28279 Eigenvalues --- 0.28405 0.29204 0.30141 0.30311 0.30435 Eigenvalues --- 0.30503 0.30557 0.30680 0.30775 0.30875 Eigenvalues --- 0.30922 0.30953 0.31014 0.31111 0.31235 Eigenvalues --- 0.31303 0.31506 0.31572 0.31594 0.31681 Eigenvalues --- 0.31751 0.31792 0.31843 0.31868 0.31898 Eigenvalues --- 0.32685 0.33356 0.34244 0.37753 0.39409 Eigenvalues --- 0.39712 0.40388 0.40688 0.40704 0.40954 Eigenvalues --- 0.41238 0.41296 0.41606 0.42043 0.42592 Eigenvalues --- 0.42772 0.42894 0.42995 0.43101 0.43559 Eigenvalues --- 0.44357 0.46012 0.46232 0.47064 0.49759 Eigenvalues --- 0.52430 0.53156 0.53458 0.53562 0.53605 Eigenvalues --- 0.53708 0.53822 0.53885 0.54395 0.55402 Eigenvalues --- 0.57533 0.70523 0.77826 0.86396 0.88666 Eigenvalues --- 0.89823 RFO step: Lambda=-2.82376471D-03 EMin= 2.96512404D-03 Quartic linear search produced a step of -0.04945. Iteration 1 RMS(Cart)= 0.13640425 RMS(Int)= 0.00183629 Iteration 2 RMS(Cart)= 0.00684722 RMS(Int)= 0.00011961 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00011955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011955 ITry= 1 IFail=0 DXMaxC= 6.96D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53351 0.00020 0.00005 0.00040 0.00044 2.53396 R2 2.61367 -0.00002 0.00000 0.00048 0.00048 2.61415 R3 2.85367 0.00044 0.00025 -0.00669 -0.00644 2.84724 R4 2.89815 -0.00010 0.00000 -0.00448 -0.00446 2.89369 R5 2.06453 -0.00214 0.00012 -0.00372 -0.00360 2.06094 R6 2.69747 0.00135 -0.00011 0.00510 0.00499 2.70246 R7 2.66996 0.00122 -0.00012 0.00527 0.00515 2.67512 R8 2.88909 -0.00053 -0.00005 0.00065 0.00059 2.88968 R9 2.08437 -0.00048 0.00000 0.00157 0.00157 2.08594 R10 2.66378 0.00039 0.00001 0.00159 0.00160 2.66538 R11 2.82670 0.00027 0.00001 0.00080 0.00080 2.82750 R12 2.08980 -0.00062 0.00000 0.00148 0.00147 2.09127 R13 2.68157 0.00021 0.00001 -0.00006 -0.00005 2.68152 R14 2.04753 -0.00051 0.00002 0.00046 0.00048 2.04801 R15 2.70419 0.00041 -0.00007 -0.00005 -0.00012 2.70408 R16 1.84120 0.00003 0.00000 -0.00026 -0.00027 1.84094 R17 1.83697 0.00008 0.00000 -0.00026 -0.00027 1.83670 R18 2.54477 0.00175 -0.00009 0.00829 0.00819 2.55296 R19 2.29123 -0.00098 -0.00006 0.00312 0.00307 2.29430 R20 2.71684 0.00059 -0.00003 0.00097 0.00093 2.71777 R21 2.06507 -0.00079 0.00001 0.00036 0.00036 2.06543 R22 2.06516 -0.00059 0.00003 0.00107 0.00110 2.06626 R23 2.06514 -0.00093 0.00000 0.00012 0.00012 2.06526 R24 2.89986 0.00379 -0.00017 0.00965 0.00948 2.90935 R25 2.08269 -0.00085 0.00002 0.00086 0.00087 2.08356 R26 2.71007 -0.00239 -0.00002 -0.00249 -0.00252 2.70755 R27 2.91765 -0.00042 0.00004 -0.00501 -0.00497 2.91268 R28 2.91284 -0.00033 -0.00013 0.00327 0.00313 2.91597 R29 2.07229 -0.00089 0.00004 0.00102 0.00106 2.07335 R30 2.69873 -0.00265 -0.00008 -0.00147 -0.00156 2.69717 R31 2.67499 -0.00191 -0.00026 0.00841 0.00814 2.68313 R32 2.94028 0.00008 -0.00009 0.00258 0.00250 2.94279 R33 2.07756 -0.00081 0.00002 0.00108 0.00110 2.07866 R34 2.68681 -0.00065 0.00007 -0.00413 -0.00406 2.68275 R35 2.92097 0.00018 0.00007 -0.00025 -0.00017 2.92081 R36 2.07032 -0.00086 0.00004 0.00055 0.00060 2.07091 R37 2.66663 -0.00006 0.00002 -0.00126 -0.00124 2.66539 R38 2.07194 -0.00063 0.00003 0.00075 0.00077 2.07272 R39 2.71905 0.00129 -0.00009 0.00478 0.00469 2.72375 R40 1.84872 -0.00050 -0.00008 0.00136 0.00128 1.85000 R41 1.84061 0.00022 0.00000 -0.00024 -0.00024 1.84037 R42 2.51520 -0.00089 -0.00015 0.00634 0.00620 2.52140 R43 2.30208 -0.00081 -0.00003 0.00275 0.00272 2.30480 R44 2.72779 0.00043 -0.00005 0.00031 0.00025 2.72804 R45 2.06027 -0.00057 0.00004 0.00083 0.00088 2.06115 R46 2.05595 0.00074 0.00006 0.00217 0.00223 2.05818 R47 2.07100 -0.00065 0.00001 0.00091 0.00092 2.07192 R48 2.91294 -0.00199 0.00011 -0.00841 -0.00829 2.90466 R49 2.07704 -0.00071 0.00001 0.00247 0.00247 2.07951 R50 2.68104 -0.00081 0.00005 -0.00254 -0.00251 2.67853 R51 2.90539 0.00086 0.00026 -0.00827 -0.00801 2.89738 R52 2.90176 0.00024 -0.00001 0.00149 0.00150 2.90326 R53 2.07502 -0.00095 0.00003 0.00002 0.00005 2.07507 R54 2.70169 0.00184 -0.00013 0.00758 0.00743 2.70912 R55 2.62064 -0.00054 -0.00001 0.00007 0.00006 2.62070 R56 2.93213 0.00036 -0.00007 0.00157 0.00150 2.93363 R57 2.07557 -0.00076 0.00002 0.00101 0.00103 2.07660 R58 2.70235 0.00060 -0.00004 0.00093 0.00089 2.70324 R59 2.93457 -0.00113 -0.00006 -0.00055 -0.00061 2.93396 R60 2.07020 -0.00069 0.00001 0.00184 0.00184 2.07204 R61 2.69955 -0.00183 0.00000 -0.00388 -0.00388 2.69566 R62 2.05837 -0.00004 0.00007 0.00124 0.00132 2.05969 R63 1.84110 0.00016 0.00003 -0.00113 -0.00110 1.84000 R64 1.83124 0.00006 -0.00001 -0.00011 -0.00011 1.83113 R65 1.84078 0.00016 -0.00002 0.00033 0.00031 1.84110 R66 2.51881 0.00110 -0.00008 0.00601 0.00593 2.52475 R67 2.29787 -0.00073 -0.00004 0.00281 0.00276 2.30063 R68 2.72526 0.00071 -0.00003 0.00043 0.00040 2.72566 R69 2.06402 -0.00059 0.00004 0.00068 0.00072 2.06474 R70 2.06045 -0.00085 -0.00001 0.00149 0.00148 2.06194 R71 2.06224 -0.00070 -0.00001 0.00160 0.00159 2.06383 A1 2.16265 -0.00076 -0.00005 -0.00185 -0.00198 2.16067 A2 2.08645 -0.00129 -0.00005 -0.00496 -0.00508 2.08137 A3 2.03399 0.00204 0.00010 0.00653 0.00656 2.04055 A4 1.93555 0.00014 -0.00016 0.00292 0.00274 1.93829 A5 1.95082 0.00021 0.00005 0.00492 0.00491 1.95573 A6 1.90229 0.00030 0.00006 -0.00829 -0.00822 1.89407 A7 1.82809 -0.00010 0.00003 0.00483 0.00485 1.83294 A8 1.91643 0.00004 -0.00021 0.00821 0.00802 1.92445 A9 1.92991 -0.00061 0.00021 -0.01195 -0.01174 1.91817 A10 1.93034 -0.00020 0.00000 -0.00167 -0.00167 1.92867 A11 1.85489 0.00032 -0.00003 0.00747 0.00742 1.86232 A12 1.98043 -0.00016 0.00000 -0.00983 -0.00983 1.97060 A13 1.87836 -0.00010 -0.00006 0.00482 0.00475 1.88311 A14 1.86835 0.00040 0.00003 0.00538 0.00538 1.87373 A15 1.94978 -0.00028 0.00005 -0.00564 -0.00559 1.94420 A16 1.91063 0.00012 -0.00003 -0.00032 -0.00035 1.91028 A17 1.87299 0.00000 -0.00007 0.00372 0.00365 1.87663 A18 1.93691 -0.00003 0.00003 -0.00033 -0.00029 1.93662 A19 1.91421 -0.00009 0.00002 0.00111 0.00112 1.91532 A20 1.91064 0.00001 0.00002 -0.00250 -0.00248 1.90816 A21 1.91810 -0.00002 0.00003 -0.00155 -0.00151 1.91659 A22 2.12108 0.00066 0.00004 0.00433 0.00435 2.12542 A23 2.07441 -0.00035 -0.00007 0.00166 0.00160 2.07600 A24 2.08770 -0.00031 0.00003 -0.00599 -0.00595 2.08176 A25 2.07230 0.00003 0.00002 -0.00526 -0.00522 2.06708 A26 2.05548 0.00173 -0.00022 0.00072 0.00050 2.05597 A27 1.90444 -0.00043 0.00003 -0.00293 -0.00290 1.90154 A28 1.84367 0.00018 -0.00003 0.00278 0.00275 1.84642 A29 2.13219 0.00417 0.00021 0.01917 0.01936 2.15155 A30 2.08625 -0.00186 0.00000 -0.00708 -0.00710 2.07916 A31 2.06473 -0.00231 -0.00021 -0.01204 -0.01227 2.05246 A32 2.22325 0.00305 0.00035 0.00269 0.00304 2.22629 A33 1.94651 0.00025 0.00003 -0.00038 -0.00036 1.94616 A34 1.81754 -0.00019 -0.00009 -0.00092 -0.00101 1.81653 A35 1.94063 0.00050 -0.00002 0.00270 0.00268 1.94331 A36 1.91925 -0.00043 0.00004 -0.00335 -0.00331 1.91595 A37 1.92126 0.00001 0.00000 0.00269 0.00269 1.92395 A38 1.91619 -0.00018 0.00003 -0.00107 -0.00104 1.91515 A39 1.85812 -0.00066 0.00002 0.00148 0.00147 1.85959 A40 1.95634 -0.00063 0.00015 0.00244 0.00257 1.95891 A41 1.96922 0.00578 -0.00009 0.00945 0.00940 1.97862 A42 1.90828 0.00046 0.00000 -0.00458 -0.00459 1.90370 A43 1.90074 -0.00149 0.00017 0.00022 0.00033 1.90108 A44 1.87035 -0.00352 -0.00024 -0.00925 -0.00949 1.86086 A45 1.90266 -0.00116 0.00017 -0.00535 -0.00521 1.89745 A46 1.95541 0.00145 -0.00008 0.00736 0.00723 1.96263 A47 2.00435 0.00159 -0.00004 0.00632 0.00634 2.01069 A48 1.89850 0.00129 0.00013 0.00517 0.00531 1.90381 A49 1.79719 0.00189 0.00027 0.00240 0.00267 1.79986 A50 1.89714 -0.00498 -0.00040 -0.01615 -0.01652 1.88063 A51 1.94395 -0.00145 0.00000 -0.00099 -0.00105 1.94290 A52 1.88204 0.00063 0.00002 0.00167 0.00170 1.88375 A53 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0.00025 -0.00013 0.00543 0.00531 1.37178 Item Value Threshold Converged? Maximum Force 0.007919 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.695885 0.001800 NO RMS Displacement 0.138523 0.001200 NO Predicted change in Energy=-1.585684D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:18:11 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.644267 -0.404323 1.278877 2 6 0 -3.398512 0.180220 -0.708378 3 6 0 -3.641950 1.639432 -0.313103 4 6 0 -3.529744 1.809720 1.202391 5 6 0 -4.341061 0.753281 1.883909 6 1 0 -4.679190 1.878486 -0.605394 7 1 0 -2.462835 1.694061 1.472601 8 1 0 -4.694943 0.925821 2.893629 9 1 0 -3.610026 0.020314 -1.766254 10 8 0 -4.271497 -0.716414 -0.016229 11 8 0 -2.050279 -0.143930 -0.423514 12 8 0 -2.722248 2.529529 -0.905779 13 1 0 -2.547238 2.241422 -1.819780 14 8 0 -3.991841 3.089542 1.604978 15 1 0 -3.494128 3.730708 1.070322 16 6 0 -5.478169 -1.422301 2.012668 17 8 0 -5.704128 -2.670099 1.546770 18 8 0 -5.972809 -1.122339 3.080080 19 6 0 -5.092311 -3.305994 0.411127 20 1 0 -4.001671 -3.284820 0.479401 21 1 0 -5.446186 -4.339304 0.462220 22 1 0 -5.421332 -2.849222 -0.525629 23 6 0 -0.209458 -0.456990 -2.020851 24 6 0 0.801997 -0.347485 0.188107 25 6 0 0.544399 -1.868491 0.223191 26 6 0 -0.851102 -2.220257 -0.371690 27 6 0 -1.397472 -1.091041 -1.274631 28 1 0 0.311733 -1.279607 -2.537893 29 1 0 0.522093 -2.183973 1.276721 30 1 0 -0.695978 -3.119529 -0.978484 31 1 0 -2.115262 -1.506768 -1.992263 32 1 0 0.065965 0.149196 0.832578 33 8 0 0.706716 0.191209 -1.130173 34 8 0 2.043723 0.068279 0.736962 35 8 0 1.522489 -2.594881 -0.505583 36 1 0 2.275930 -2.723467 0.106127 37 8 0 -1.790082 -2.554058 0.626457 38 1 0 -2.212429 -1.718410 0.894345 39 6 0 -0.633849 0.598046 -3.061269 40 8 0 0.227303 0.954202 -4.016173 41 8 0 -1.709581 1.171008 -3.015995 42 6 0 1.548373 0.383392 -4.130092 43 1 0 2.059847 1.008633 -4.862978 44 1 0 2.088597 0.437612 -3.185924 45 1 0 1.481647 -0.645381 -4.503314 46 6 0 3.941432 1.234459 -0.233030 47 6 0 4.439842 1.210228 2.153947 48 6 0 5.090003 -0.139203 1.812384 49 6 0 4.228735 -0.995918 0.845822 50 6 0 3.264065 -0.126327 -0.004905 51 1 0 4.919862 1.028408 -0.692555 52 1 0 5.221162 -0.697483 2.749760 53 1 0 4.910461 -1.528157 0.171851 54 1 0 3.055222 -0.601864 -0.963143 55 1 0 3.519972 1.052400 2.732491 56 8 0 4.126321 1.958019 0.971688 57 8 0 5.276063 1.985986 2.942741 58 1 0 6.131349 2.004530 2.477755 59 8 0 6.356596 0.188539 1.233906 60 1 0 6.944006 -0.576667 1.325296 61 8 0 3.512630 -2.008821 1.550151 62 1 0 2.786282 -1.546622 2.006204 63 6 0 3.199312 2.056542 -1.293322 64 8 0 2.348522 3.041721 -0.992359 65 8 0 3.373689 1.751962 -2.459080 66 6 0 1.908459 3.360354 0.343760 67 1 0 1.014032 3.970784 0.198241 68 1 0 1.661003 2.456388 0.902487 69 1 0 2.676908 3.928417 0.872481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1489598 0.0575210 0.0544965 Leave Link 202 at Wed Mar 26 16:18:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5319.6084264314 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:18:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.23D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 626 628 628 628 628 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:18:13 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:18:13 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.003333 0.014667 -0.012357 Rot= 0.999999 -0.000052 -0.000675 0.001548 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10279779442 Leave Link 401 at Wed Mar 26 16:18:16 2014, MaxMem= 1048576000 cpu: 27.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.11599666555 DIIS: error= 3.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.11599666555 IErMin= 1 ErrMin= 3.10D-03 ErrMax= 3.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.342 Goal= None Shift= 0.000 GapD= 1.342 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.39D-04 MaxDP=2.46D-02 OVMax= 2.71D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.39D-04 CP: 9.99D-01 E= -2172.15903015392 Delta-E= -0.043033488369 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15903015392 IErMin= 2 ErrMin= 5.24D-04 ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-04 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: -0.402D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.400D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.72D-05 MaxDP=5.53D-03 DE=-4.30D-02 OVMax= 8.17D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.31D-05 CP: 9.99D-01 1.06D+00 E= -2172.15882475801 Delta-E= 0.000205395911 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.15903015392 IErMin= 2 ErrMin= 5.24D-04 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 5.95D-04 IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 Coeff-Com: -0.453D-01 0.645D+00 0.400D+00 Coeff-En: 0.000D+00 0.575D+00 0.425D+00 Coeff: -0.104D-01 0.591D+00 0.420D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=4.44D-03 DE= 2.05D-04 OVMax= 6.87D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.66D-05 CP: 9.99D-01 1.08D+00 4.12D-01 E= -2172.15970372559 Delta-E= -0.000878967583 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15970372559 IErMin= 4 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: -0.193D-01 0.224D+00 0.253D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.350D-01 0.965D+00 Coeff: -0.192D-01 0.223D+00 0.252D+00 0.544D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.60D-03 DE=-8.79D-04 OVMax= 2.66D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.05D-05 CP: 9.99D-01 1.08D+00 5.16D-01 6.76D-01 E= -2172.15976787133 Delta-E= -0.000064145740 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15976787133 IErMin= 5 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.563D-02 0.495D-01 0.106D+00 0.362D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.786D-01 0.921D+00 Coeff: -0.562D-02 0.494D-01 0.106D+00 0.362D+00 0.488D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=5.61D-04 DE=-6.41D-05 OVMax= 7.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.15967285892 Delta-E= 0.000095012405 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15967285892 IErMin= 1 ErrMin= 6.35D-05 ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 5.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=5.61D-04 DE= 9.50D-05 OVMax= 4.27D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 E= -2172.15967667677 Delta-E= -0.000003817843 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.15967667677 IErMin= 2 ErrMin= 4.44D-05 ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 5.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D+00 0.690D+00 Coeff: 0.310D+00 0.690D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=4.21D-04 DE=-3.82D-06 OVMax= 5.47D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 9.94D-01 E= -2172.15967625454 Delta-E= 0.000000422226 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.15967667677 IErMin= 2 ErrMin= 4.44D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-02 0.529D+00 0.464D+00 Coeff: 0.707D-02 0.529D+00 0.464D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=2.52D-04 DE= 4.22D-07 OVMax= 3.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.15D-07 CP: 1.00D+00 1.01D+00 4.66D-01 E= -2172.15967824899 Delta-E= -0.000001994452 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.15967824899 IErMin= 4 ErrMin= 9.23D-06 ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-02 0.313D+00 0.293D+00 0.398D+00 Coeff: -0.456D-02 0.313D+00 0.293D+00 0.398D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=3.39D-05 DE=-1.99D-06 OVMax= 6.66D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.01D+00 4.80D-01 4.75D-01 E= -2172.15967831522 Delta-E= -0.000000066223 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15967831522 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 8.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.138D+00 0.132D+00 0.213D+00 0.520D+00 Coeff: -0.285D-02 0.138D+00 0.132D+00 0.213D+00 0.520D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.00D-08 MaxDP=7.81D-06 DE=-6.62D-08 OVMax= 1.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.60D-08 CP: 1.00D+00 1.01D+00 4.80D-01 4.89D-01 7.74D-01 E= -2172.15967831688 Delta-E= -0.000000001663 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.15967831688 IErMin= 6 ErrMin= 4.60D-07 ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-03 0.314D-01 0.308D-01 0.575D-01 0.236D+00 0.645D+00 Coeff: -0.834D-03 0.314D-01 0.308D-01 0.575D-01 0.236D+00 0.645D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.16D-06 DE=-1.66D-09 OVMax= 4.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.01D+00 4.81D-01 4.94D-01 8.17D-01 CP: 9.07D-01 E= -2172.15967831681 Delta-E= 0.000000000066 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.15967831688 IErMin= 7 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04-0.338D-02-0.264D-02 0.506D-03 0.642D-01 0.426D+00 Coeff-Com: 0.515D+00 Coeff: -0.553D-04-0.338D-02-0.264D-02 0.506D-03 0.642D-01 0.426D+00 Coeff: 0.515D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.72D-06 DE= 6.64D-11 OVMax= 2.14D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.84D-09 CP: 1.00D+00 1.01D+00 4.81D-01 4.96D-01 8.34D-01 CP: 9.73D-01 6.39D-01 E= -2172.15967831704 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 6.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.15967831704 IErMin= 8 ErrMin= 6.96D-08 ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.779D-02-0.723D-02-0.986D-02-0.441D-03 0.161D+00 Coeff-Com: 0.331D+00 0.532D+00 Coeff: 0.112D-03-0.779D-02-0.723D-02-0.986D-02-0.441D-03 0.161D+00 Coeff: 0.331D+00 0.532D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=4.40D-07 DE=-2.31D-10 OVMax= 5.77D-07 SCF Done: E(RB3LYP) = -2172.15967832 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0087 KE= 2.153496083167D+03 PE=-1.572576145208D+04 EE= 6.080497264163D+03 Leave Link 502 at Wed Mar 26 16:20:43 2014, MaxMem= 1048576000 cpu: 1165.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:20:43 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:20:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:21:26 2014, MaxMem= 1048576000 cpu: 338.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.20587504D+00-1.63375698D+00-1.01823647D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423592 0.001013503 -0.000711587 2 6 0.001359376 0.000206274 0.004021846 3 6 0.000467438 0.001869372 -0.000847043 4 6 0.000267248 -0.000050845 -0.000779937 5 6 0.000521578 0.000502777 0.000906316 6 1 0.000490821 -0.000273087 0.001236545 7 1 -0.001161866 0.000081446 -0.000730250 8 1 0.000112809 -0.000498268 -0.000709928 9 1 0.000517712 -0.001098760 -0.000539253 10 8 -0.001146655 -0.000706863 -0.002575372 11 8 0.000832639 0.000074599 -0.003111873 12 8 -0.003891965 0.001398935 0.003578622 13 1 0.002198454 0.001019558 0.000369043 14 8 -0.000315660 0.000164437 0.000558193 15 1 0.000173694 -0.000054061 -0.000317663 16 6 -0.001471140 -0.003445875 0.004750940 17 8 -0.000596731 0.003019647 -0.000269555 18 8 0.000550297 -0.000070167 -0.002497730 19 6 0.000787510 0.000123811 -0.000358563 20 1 -0.001155579 0.000089786 -0.001041153 21 1 0.000329099 0.000906096 -0.000157748 22 1 0.000229507 -0.000239733 0.000575146 23 6 -0.001654275 -0.003891306 -0.002202995 24 6 -0.001300452 0.001414535 -0.001170017 25 6 -0.000109947 0.000540000 0.000725493 26 6 -0.000041929 -0.001558981 0.000214343 27 6 0.000325137 0.000403472 0.000637025 28 1 -0.000730052 0.000406649 0.001051541 29 1 0.000061408 0.000654236 -0.001005777 30 1 0.000807166 0.001084514 0.000701033 31 1 0.000997236 0.000748438 0.000034884 32 1 0.000377211 -0.000613889 -0.000727494 33 8 -0.000423431 -0.000844321 0.001497097 34 8 -0.000504741 -0.003441267 0.000793452 35 8 0.003704447 0.000015734 0.002443191 36 1 0.000731640 0.000745053 -0.002010388 37 8 0.001031055 -0.000765966 0.001546887 38 1 0.000106951 0.000343072 -0.000435416 39 6 0.003938908 0.013658996 0.002023201 40 8 -0.003735071 -0.003289086 0.002518894 41 8 0.000300918 -0.009199640 -0.004784187 42 6 -0.000478893 -0.004873010 -0.001595536 43 1 -0.000404257 -0.000774179 0.001028359 44 1 -0.003207850 -0.001318293 -0.004465300 45 1 -0.000460532 0.000413333 -0.000802612 46 6 0.001871821 0.002075315 -0.000714683 47 6 0.001592204 0.002322584 0.001178028 48 6 0.000219892 -0.000303888 -0.000336602 49 6 -0.001432128 -0.001799054 0.000790690 50 6 0.000462018 0.000174669 -0.001114338 51 1 -0.001266511 -0.000316421 0.000099190 52 1 -0.000432957 0.000139126 -0.001103731 53 1 -0.000501861 0.001434903 0.000865196 54 1 -0.000216083 -0.000327257 0.000731818 55 1 0.000965677 0.000231633 -0.000722118 56 8 0.001543594 -0.002929792 0.000007551 57 8 -0.001676653 -0.000782143 0.001349748 58 1 0.000733105 -0.000289670 -0.000334880 59 8 -0.000174067 0.000397439 -0.000159230 60 1 0.000158765 0.000012312 -0.000030047 61 8 -0.001951470 -0.001462614 -0.001401655 62 1 -0.000283800 0.000277015 -0.000066382 63 6 -0.005632772 -0.000192985 -0.001355340 64 8 0.003824253 -0.001512936 -0.000849618 65 8 0.006452470 0.006218306 0.005796765 66 6 -0.001495246 0.001902917 0.001943053 67 1 0.000549004 -0.000607234 -0.000424784 68 1 0.000169626 0.001841842 -0.000912187 69 1 -0.001484526 -0.000394740 -0.000601117 ------------------------------------------------------------------- Cartesian Forces: Max 0.013658996 RMS 0.002059372 Leave Link 716 at Wed Mar 26 16:21:26 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035278832 RMS 0.004493953 Search for a local minimum. Step number 11 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44940D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 11 10 DE= 4.30D-03 DEPred=-1.59D-03 R=-2.71D+00 Trust test=-2.71D+00 RLast= 3.27D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76346. Iteration 1 RMS(Cart)= 0.10579769 RMS(Int)= 0.00109507 Iteration 2 RMS(Cart)= 0.00380513 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00002160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002160 ITry= 1 IFail=0 DXMaxC= 5.32D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53396 -0.00098 -0.00034 0.00000 -0.00034 2.53362 R2 2.61415 -0.00002 -0.00037 0.00000 -0.00037 2.61379 R3 2.84724 0.00095 0.00492 0.00000 0.00492 2.85215 R4 2.89369 0.00623 0.00340 0.00000 0.00340 2.89709 R5 2.06094 0.00058 0.00275 0.00000 0.00275 2.06368 R6 2.70246 0.00002 -0.00381 0.00000 -0.00381 2.69865 R7 2.67512 0.00208 -0.00393 0.00000 -0.00393 2.67118 R8 2.88968 -0.00031 -0.00045 0.00000 -0.00045 2.88923 R9 2.08594 -0.00085 -0.00120 0.00000 -0.00120 2.08475 R10 2.66538 -0.00123 -0.00122 0.00000 -0.00122 2.66416 R11 2.82750 -0.00021 -0.00061 0.00000 -0.00061 2.82689 R12 2.09127 -0.00131 -0.00113 0.00000 -0.00113 2.09015 R13 2.68152 0.00022 0.00004 0.00000 0.00004 2.68156 R14 2.04801 -0.00078 -0.00037 0.00000 -0.00037 2.04764 R15 2.70408 0.00412 0.00009 0.00000 0.00009 2.70416 R16 1.84094 -0.00025 0.00020 0.00000 0.00020 1.84114 R17 1.83670 0.00023 0.00020 0.00000 0.00020 1.83691 R18 2.55296 -0.00311 -0.00625 0.00000 -0.00625 2.54671 R19 2.29430 -0.00244 -0.00234 0.00000 -0.00234 2.29196 R20 2.71777 0.00046 -0.00071 0.00000 -0.00071 2.71706 R21 2.06543 -0.00122 -0.00028 0.00000 -0.00028 2.06515 R22 2.06626 -0.00097 -0.00084 0.00000 -0.00084 2.06542 R23 2.06526 -0.00066 -0.00009 0.00000 -0.00009 2.06517 R24 2.90935 -0.00538 -0.00724 0.00000 -0.00724 2.90211 R25 2.08356 -0.00114 -0.00067 0.00000 -0.00067 2.08290 R26 2.70755 0.01146 0.00192 0.00000 0.00192 2.70948 R27 2.91268 0.00154 0.00379 0.00000 0.00379 2.91647 R28 2.91597 -0.00399 -0.00239 0.00000 -0.00238 2.91358 R29 2.07335 -0.00096 -0.00081 0.00000 -0.00081 2.07254 R30 2.69717 0.00608 0.00119 0.00000 0.00119 2.69836 R31 2.68313 0.00340 -0.00622 0.00000 -0.00622 2.67692 R32 2.94279 -0.00194 -0.00191 0.00000 -0.00191 2.94087 R33 2.07866 -0.00115 -0.00084 0.00000 -0.00084 2.07782 R34 2.68275 0.00245 0.00310 0.00000 0.00310 2.68585 R35 2.92081 -0.00008 0.00013 0.00000 0.00012 2.92093 R36 2.07091 -0.00116 -0.00046 0.00000 -0.00046 2.07046 R37 2.66539 0.00013 0.00095 0.00000 0.00095 2.66634 R38 2.07272 -0.00096 -0.00059 0.00000 -0.00059 2.07213 R39 2.72375 -0.00047 -0.00358 0.00000 -0.00358 2.72016 R40 1.85000 -0.00079 -0.00098 0.00000 -0.00098 1.84902 R41 1.84037 0.00013 0.00018 0.00000 0.00018 1.84055 R42 2.52140 -0.00560 -0.00473 0.00000 -0.00473 2.51667 R43 2.30480 -0.00476 -0.00207 0.00000 -0.00207 2.30272 R44 2.72804 -0.00112 -0.00019 0.00000 -0.00019 2.72785 R45 2.06115 -0.00132 -0.00067 0.00000 -0.00067 2.06048 R46 2.05818 -0.00553 -0.00171 0.00000 -0.00171 2.05648 R47 2.07192 -0.00009 -0.00070 0.00000 -0.00070 2.07122 R48 2.90466 0.01068 0.00633 0.00000 0.00633 2.91098 R49 2.07951 -0.00111 -0.00189 0.00000 -0.00189 2.07762 R50 2.67853 0.00067 0.00191 0.00000 0.00192 2.68045 R51 2.89738 0.00023 0.00612 0.00000 0.00612 2.90349 R52 2.90326 -0.00063 -0.00115 0.00000 -0.00115 2.90211 R53 2.07507 -0.00122 -0.00004 0.00000 -0.00004 2.07503 R54 2.70912 -0.00089 -0.00568 0.00000 -0.00567 2.70345 R55 2.62070 -0.00059 -0.00005 0.00000 -0.00005 2.62066 R56 2.93363 -0.00154 -0.00115 0.00000 -0.00115 2.93249 R57 2.07660 -0.00106 -0.00078 0.00000 -0.00078 2.07581 R58 2.70324 0.00015 -0.00068 0.00000 -0.00068 2.70256 R59 2.93396 -0.00178 0.00047 0.00000 0.00047 2.93443 R60 2.07204 -0.00154 -0.00141 0.00000 -0.00141 2.07064 R61 2.69566 0.00124 0.00296 0.00000 0.00296 2.69863 R62 2.05969 -0.00046 -0.00101 0.00000 -0.00101 2.05868 R63 1.84000 0.00080 0.00084 0.00000 0.00084 1.84084 R64 1.83113 0.00009 0.00009 0.00000 0.00009 1.83121 R65 1.84110 0.00031 -0.00024 0.00000 -0.00024 1.84086 R66 2.52475 -0.00029 -0.00453 0.00000 -0.00453 2.52022 R67 2.30063 -0.00618 -0.00211 0.00000 -0.00211 2.29853 R68 2.72566 0.00130 -0.00030 0.00000 -0.00030 2.72536 R69 2.06474 -0.00074 -0.00055 0.00000 -0.00055 2.06419 R70 2.06194 -0.00203 -0.00113 0.00000 -0.00113 2.06080 R71 2.06383 -0.00154 -0.00122 0.00000 -0.00122 2.06262 A1 2.16067 0.00024 0.00151 0.00000 0.00152 2.16220 A2 2.08137 0.00130 0.00388 0.00000 0.00389 2.08526 A3 2.04055 -0.00154 -0.00501 0.00000 -0.00500 2.03555 A4 1.93829 0.00373 -0.00209 0.00000 -0.00209 1.93620 A5 1.95573 -0.00307 -0.00375 0.00000 -0.00373 1.95199 A6 1.89407 0.00051 0.00628 0.00000 0.00628 1.90035 A7 1.83294 -0.00174 -0.00370 0.00000 -0.00370 1.82924 A8 1.92445 -0.00279 -0.00612 0.00000 -0.00613 1.91833 A9 1.91817 0.00329 0.00896 0.00000 0.00896 1.92713 A10 1.92867 -0.00005 0.00127 0.00000 0.00127 1.92994 A11 1.86232 -0.00046 -0.00567 0.00000 -0.00566 1.85665 A12 1.97060 0.00440 0.00750 0.00000 0.00750 1.97810 A13 1.88311 -0.00034 -0.00363 0.00000 -0.00363 1.87949 A14 1.87373 -0.00373 -0.00411 0.00000 -0.00411 1.86963 A15 1.94420 0.00005 0.00427 0.00000 0.00427 1.94846 A16 1.91028 0.00027 0.00027 0.00000 0.00027 1.91055 A17 1.87663 -0.00066 -0.00278 0.00000 -0.00278 1.87385 A18 1.93662 0.00048 0.00022 0.00000 0.00022 1.93684 A19 1.91532 0.00128 -0.00085 0.00000 -0.00085 1.91447 A20 1.90816 -0.00140 0.00190 0.00000 0.00190 1.91006 A21 1.91659 0.00008 0.00116 0.00000 0.00116 1.91775 A22 2.12542 0.00008 -0.00332 0.00000 -0.00332 2.12211 A23 2.07600 -0.00045 -0.00122 0.00000 -0.00122 2.07478 A24 2.08176 0.00037 0.00454 0.00000 0.00454 2.08630 A25 2.06708 0.00161 0.00399 0.00000 0.00398 2.07107 A26 2.05597 0.00881 -0.00038 0.00000 -0.00038 2.05559 A27 1.90154 0.00391 0.00221 0.00000 0.00221 1.90376 A28 1.84642 -0.00049 -0.00210 0.00000 -0.00210 1.84432 A29 2.15155 -0.00416 -0.01478 0.00000 -0.01478 2.13678 A30 2.07916 0.00169 0.00542 0.00000 0.00542 2.08458 A31 2.05246 0.00247 0.00937 0.00000 0.00937 2.06183 A32 2.22629 -0.00238 -0.00232 0.00000 -0.00232 2.22397 A33 1.94616 0.00124 0.00027 0.00000 0.00027 1.94643 A34 1.81653 0.00012 0.00077 0.00000 0.00077 1.81730 A35 1.94331 -0.00047 -0.00204 0.00000 -0.00204 1.94127 A36 1.91595 -0.00004 0.00253 0.00000 0.00253 1.91847 A37 1.92395 -0.00067 -0.00205 0.00000 -0.00205 1.92189 A38 1.91515 -0.00014 0.00079 0.00000 0.00079 1.91595 A39 1.85959 -0.00196 -0.00112 0.00000 -0.00112 1.85847 A40 1.95891 -0.00055 -0.00196 0.00000 -0.00196 1.95695 A41 1.97862 -0.00592 -0.00717 0.00000 -0.00718 1.97144 A42 1.90370 0.00225 0.00350 0.00000 0.00350 1.90720 A43 1.90108 -0.00109 -0.00026 0.00000 -0.00025 1.90083 A44 1.86086 0.00741 0.00724 0.00000 0.00724 1.86810 A45 1.89745 0.00097 0.00398 0.00000 0.00398 1.90143 A46 1.96263 -0.00240 -0.00552 0.00000 -0.00551 1.95712 A47 2.01069 -0.01895 -0.00484 0.00000 -0.00485 2.00584 A48 1.90381 0.00062 -0.00406 0.00000 -0.00406 1.89975 A49 1.79986 -0.00090 -0.00204 0.00000 -0.00204 1.79782 A50 1.88063 0.02135 0.01261 0.00000 0.01260 1.89323 A51 1.94290 0.00048 0.00080 0.00000 0.00081 1.94371 A52 1.88375 0.00043 -0.00130 0.00000 -0.00130 1.88244 A53 1.95807 -0.00368 -0.01000 0.00000 -0.01001 1.94806 A54 1.85763 -0.00453 0.00048 0.00000 0.00048 1.85811 A55 1.88149 0.00689 0.00543 0.00000 0.00543 1.88692 A56 1.93788 0.00032 0.00516 0.00000 0.00517 1.94304 A57 1.95510 0.00159 -0.00892 0.00000 -0.00891 1.94619 A58 1.84422 0.00049 -0.00533 0.00000 -0.00532 1.83890 A59 1.96027 -0.00297 0.00541 0.00000 0.00541 1.96567 A60 1.90296 0.00000 0.00035 0.00000 0.00036 1.90332 A61 1.92942 0.00040 0.00368 0.00000 0.00367 1.93310 A62 1.86698 0.00051 0.00485 0.00000 0.00485 1.87183 A63 1.94738 0.00561 -0.00629 0.00000 -0.00629 1.94109 A64 1.87272 -0.00110 0.00665 0.00000 0.00665 1.87936 A65 1.91929 0.00062 0.00190 0.00000 0.00192 1.92120 A66 1.88732 -0.00276 0.00105 0.00000 0.00106 1.88838 A67 1.92193 -0.00337 -0.00638 0.00000 -0.00638 1.91555 A68 1.91415 0.00099 0.00347 0.00000 0.00346 1.91761 A69 2.03321 -0.00322 -0.00514 0.00000 -0.00512 2.02809 A70 2.09665 0.03528 0.00209 0.00000 0.00209 2.09874 A71 1.85114 0.00265 0.00354 0.00000 0.00354 1.85468 A72 1.85490 -0.00095 -0.00156 0.00000 -0.00156 1.85334 A73 2.08071 0.00143 0.00028 0.00000 0.00050 2.08121 A74 2.14047 -0.00184 -0.00484 0.00000 -0.00462 2.13585 A75 2.06057 0.00095 0.00526 0.00000 0.00548 2.06605 A76 2.14308 -0.00060 0.00828 0.00000 0.00828 2.15137 A77 1.82915 0.00056 0.00011 0.00000 0.00011 1.82926 A78 1.94530 0.00019 -0.00001 0.00000 -0.00001 1.94529 A79 1.92003 -0.00111 -0.00160 0.00000 -0.00160 1.91843 A80 1.89796 0.00050 0.00169 0.00000 0.00169 1.89965 A81 1.91526 -0.00021 -0.00050 0.00000 -0.00050 1.91476 A82 1.95195 0.00012 0.00032 0.00000 0.00032 1.95227 A83 1.86297 -0.00163 -0.00426 0.00000 -0.00426 1.85871 A84 1.96413 -0.00386 -0.00234 0.00000 -0.00233 1.96180 A85 1.94337 0.01443 0.00337 0.00000 0.00337 1.94674 A86 1.91190 0.00077 0.00467 0.00000 0.00467 1.91658 A87 1.81520 -0.00436 -0.00643 0.00000 -0.00643 1.80877 A88 1.95757 -0.00542 0.00431 0.00000 0.00431 1.96188 A89 1.92346 0.00075 -0.00158 0.00000 -0.00158 1.92188 A90 1.94697 -0.00148 0.00007 0.00000 0.00007 1.94704 A91 1.94186 -0.00031 0.00066 0.00000 0.00067 1.94253 A92 1.90315 0.00022 -0.00602 0.00000 -0.00601 1.89713 A93 1.86069 -0.00064 -0.00278 0.00000 -0.00278 1.85790 A94 1.88509 0.00153 0.00951 0.00000 0.00951 1.89460 A95 1.96965 -0.00036 -0.00033 0.00000 -0.00033 1.96932 A96 1.88294 -0.00003 0.00073 0.00000 0.00073 1.88367 A97 1.83731 0.00013 0.00095 0.00000 0.00095 1.83825 A98 1.89332 -0.00066 0.00111 0.00000 0.00110 1.89442 A99 1.94538 0.00075 -0.00355 0.00000 -0.00355 1.94183 A100 1.93443 0.00018 0.00124 0.00000 0.00124 1.93567 A101 1.95711 0.00291 0.00041 0.00000 0.00043 1.95754 A102 1.88141 -0.00013 -0.00982 0.00000 -0.00982 1.87160 A103 1.94223 -0.00003 -0.00058 0.00000 -0.00057 1.94166 A104 1.89798 -0.00065 -0.00480 0.00000 -0.00478 1.89320 A105 1.93514 -0.00278 0.00974 0.00000 0.00974 1.94488 A106 1.84517 0.00061 0.00434 0.00000 0.00434 1.84950 A107 1.90707 0.00239 0.00261 0.00000 0.00261 1.90968 A108 1.89616 -0.00598 -0.00267 0.00000 -0.00266 1.89350 A109 1.92750 0.00228 -0.00209 0.00000 -0.00209 1.92541 A110 1.87902 -0.00123 -0.00091 0.00000 -0.00090 1.87812 A111 1.91794 0.00480 0.00489 0.00000 0.00489 1.92284 A112 1.93523 -0.00240 -0.00184 0.00000 -0.00185 1.93338 A113 2.05237 0.00438 0.00076 0.00000 0.00077 2.05314 A114 1.84283 -0.00024 0.00370 0.00000 0.00370 1.84653 A115 1.89408 0.00024 0.00128 0.00000 0.00128 1.89536 A116 1.84266 -0.00032 0.00255 0.00000 0.00255 1.84520 A117 2.15055 0.00952 0.00499 0.00000 0.00505 2.15560 A118 2.04734 -0.00596 -0.00437 0.00000 -0.00431 2.04304 A119 2.08448 -0.00334 -0.00002 0.00000 0.00004 2.08453 A120 2.17227 0.01097 0.01357 0.00000 0.01357 2.18584 A121 1.82327 -0.00120 -0.00193 0.00000 -0.00193 1.82134 A122 1.93962 0.00052 -0.00094 0.00000 -0.00094 1.93868 A123 1.92697 0.00077 0.00057 0.00000 0.00057 1.92754 A124 1.92346 -0.00014 0.00142 0.00000 0.00142 1.92489 A125 1.92823 -0.00009 0.00019 0.00000 0.00019 1.92842 A126 1.92047 0.00009 0.00059 0.00000 0.00059 1.92107 D1 -0.02624 0.00190 0.01107 0.00000 0.01108 -0.01517 D2 3.11482 0.00047 0.01081 0.00000 0.01081 3.12563 D3 -3.12967 0.00207 -0.00611 0.00000 -0.00610 -3.13577 D4 0.01140 0.00064 -0.00638 0.00000 -0.00637 0.00503 D5 0.11657 0.00014 -0.01361 0.00000 -0.01360 0.10297 D6 -3.06236 0.00003 0.00328 0.00000 0.00330 -3.05907 D7 -3.00549 -0.00257 -0.02274 0.00000 -0.02274 -3.02823 D8 0.12980 -0.00068 -0.01414 0.00000 -0.01414 0.11566 D9 0.17167 -0.00244 -0.03881 0.00000 -0.03881 0.13286 D10 -2.97623 -0.00056 -0.03021 0.00000 -0.03021 -3.00644 D11 3.00564 -0.00112 -0.00975 0.00000 -0.00975 2.99589 D12 0.96279 -0.00042 -0.00287 0.00000 -0.00287 0.95992 D13 -1.17875 -0.00294 -0.00899 0.00000 -0.00899 -1.18774 D14 0.96181 0.00059 -0.00141 0.00000 -0.00141 0.96041 D15 -1.08104 0.00129 0.00547 0.00000 0.00547 -1.07557 D16 3.06061 -0.00123 -0.00064 0.00000 -0.00064 3.05996 D17 -1.15947 -0.00192 -0.01457 0.00000 -0.01457 -1.17404 D18 3.08086 -0.00122 -0.00769 0.00000 -0.00769 3.07317 D19 0.93932 -0.00374 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-0.02097 1.09048 D74 -0.92107 0.00173 -0.02122 0.00000 -0.02122 -0.94229 D75 -3.06155 0.00340 -0.02040 0.00000 -0.02040 -3.08195 D76 -0.99853 -0.00313 -0.01504 0.00000 -0.01504 -1.01358 D77 -3.03105 0.00182 -0.01529 0.00000 -0.01530 -3.04635 D78 1.11165 0.00349 -0.01447 0.00000 -0.01448 1.09718 D79 3.12057 -0.01497 -0.02373 0.00000 -0.02373 3.09684 D80 1.08805 -0.01002 -0.02398 0.00000 -0.02398 1.06407 D81 -1.05243 -0.00834 -0.02316 0.00000 -0.02316 -1.07559 D82 0.54126 0.00437 0.01916 0.00000 0.01917 0.56043 D83 -1.56507 0.00427 0.02046 0.00000 0.02047 -1.54460 D84 2.77582 -0.00556 0.01855 0.00000 0.01855 2.79437 D85 1.32055 0.01177 -0.02978 0.00000 -0.02978 1.29077 D86 -2.89814 0.00254 -0.02877 0.00000 -0.02877 -2.92691 D87 -0.88608 0.01156 -0.02913 0.00000 -0.02914 -0.91522 D88 0.35181 -0.00008 -0.00155 0.00000 -0.00155 0.35026 D89 2.42181 0.00108 -0.00905 0.00000 -0.00906 2.41275 D90 -1.83188 0.00045 -0.00365 0.00000 -0.00365 -1.83553 D91 2.40024 -0.00199 -0.00240 0.00000 -0.00239 2.39785 D92 -1.81294 -0.00083 -0.00990 0.00000 -0.00990 -1.82284 D93 0.21656 -0.00145 -0.00450 0.00000 -0.00450 0.21206 D94 -1.80269 -0.00046 0.00677 0.00000 0.00677 -1.79592 D95 0.26731 0.00070 -0.00073 0.00000 -0.00074 0.26657 D96 2.29681 0.00008 0.00467 0.00000 0.00467 2.30148 D97 1.47027 -0.00252 -0.00216 0.00000 -0.00216 1.46811 D98 -2.66768 0.00048 -0.00388 0.00000 -0.00387 -2.67155 D99 -0.63927 -0.00075 0.00281 0.00000 0.00280 -0.63647 D100 -1.48099 0.00097 0.01621 0.00000 0.01621 -1.46478 D101 0.62187 0.00549 0.01306 0.00000 0.01306 0.63494 D102 2.71797 0.00032 0.00799 0.00000 0.00800 2.72596 D103 2.76731 -0.00057 0.02769 0.00000 0.02768 2.79499 D104 -1.41302 0.00394 0.02454 0.00000 0.02454 -1.38848 D105 0.68308 -0.00123 0.01947 0.00000 0.01947 0.70255 D106 0.71961 -0.00143 0.01940 0.00000 0.01940 0.73902 D107 2.82247 0.00309 0.01625 0.00000 0.01626 2.83873 D108 -1.36462 -0.00208 0.01118 0.00000 0.01119 -1.35343 D109 1.55198 0.00039 -0.00464 0.00000 -0.00464 1.54734 D110 -0.64572 0.00023 0.00016 0.00000 0.00016 -0.64556 D111 -2.71544 -0.00029 -0.00523 0.00000 -0.00523 -2.72067 D112 2.11346 0.02362 0.04427 0.00000 0.04427 2.15773 D113 -2.12421 0.02009 0.04313 0.00000 0.04313 -2.08108 D114 0.00181 0.01468 0.03784 0.00000 0.03783 0.03965 D115 0.01013 0.00800 -0.00276 0.00000 -0.00271 0.00742 D116 3.09559 0.01826 0.06627 0.00000 0.06622 -3.12137 D117 -2.95196 0.00093 0.01450 0.00000 0.01450 -2.93746 D118 -0.90203 0.00194 0.01657 0.00000 0.01657 -0.88546 D119 1.27345 0.00141 0.01581 0.00000 0.01581 1.28926 D120 3.02622 -0.00556 0.00083 0.00000 0.00083 3.02706 D121 0.96992 0.00096 0.00310 0.00000 0.00310 0.97302 D122 -1.13950 0.00181 0.00302 0.00000 0.00302 -1.13648 D123 0.92833 -0.00317 -0.00077 0.00000 -0.00077 0.92756 D124 -1.12797 0.00335 0.00149 0.00000 0.00149 -1.12648 D125 3.04579 0.00420 0.00142 0.00000 0.00141 3.04720 D126 -1.28677 -0.00451 -0.00746 0.00000 -0.00746 -1.29423 D127 2.94011 0.00200 -0.00519 0.00000 -0.00519 2.93492 D128 0.83069 0.00285 -0.00527 0.00000 -0.00527 0.82542 D129 0.62189 -0.00266 0.01178 0.00000 0.01178 0.63367 D130 -1.44753 0.00130 0.01548 0.00000 0.01548 -1.43205 D131 2.82939 0.00932 0.01798 0.00000 0.01798 2.84737 D132 1.75059 0.00051 0.01752 0.00000 0.01752 1.76811 D133 -1.34755 -0.00506 -0.01973 0.00000 -0.01973 -1.36728 D134 -2.53255 0.00279 0.01058 0.00000 0.01058 -2.52196 D135 0.65250 -0.00278 -0.02666 0.00000 -0.02667 0.62583 D136 -0.46809 -0.00162 0.01445 0.00000 0.01446 -0.45364 D137 2.71695 -0.00719 -0.02279 0.00000 -0.02279 2.69416 D138 1.15390 -0.00084 -0.01239 0.00000 -0.01239 1.14151 D139 -0.93751 0.00021 -0.01405 0.00000 -0.01406 -0.95157 D140 -3.00385 -0.00004 -0.01633 0.00000 -0.01633 -3.02018 D141 -0.96277 -0.00065 -0.00375 0.00000 -0.00376 -0.96653 D142 -3.05419 0.00041 -0.00542 0.00000 -0.00542 -3.05961 D143 1.16266 0.00016 -0.00769 0.00000 -0.00769 1.15497 D144 -3.06915 -0.00136 -0.01643 0.00000 -0.01643 -3.08559 D145 1.12262 -0.00030 -0.01810 0.00000 -0.01810 1.10452 D146 -0.94372 -0.00056 -0.02037 0.00000 -0.02037 -0.96409 D147 0.42109 0.00078 -0.01080 0.00000 -0.01080 0.41030 D148 -1.70735 0.00066 -0.00479 0.00000 -0.00479 -1.71214 D149 2.56036 0.00048 -0.00341 0.00000 -0.00342 2.55694 D150 0.89915 -0.00062 0.01133 0.00000 0.01133 0.91048 D151 2.99681 -0.00029 0.00806 0.00000 0.00805 3.00486 D152 -1.24324 0.00040 0.00435 0.00000 0.00435 -1.23888 D153 0.42002 0.00000 0.01390 0.00000 0.01389 0.43392 D154 2.50860 0.00086 0.00194 0.00000 0.00194 2.51054 D155 -1.75883 0.00149 0.00113 0.00000 0.00113 -1.75771 D156 2.50545 -0.00070 0.01534 0.00000 0.01534 2.52079 D157 -1.68916 0.00016 0.00339 0.00000 0.00339 -1.68577 D158 0.32660 0.00079 0.00258 0.00000 0.00257 0.32917 D159 -1.64322 -0.00044 0.01535 0.00000 0.01535 -1.62787 D160 0.44536 0.00042 0.00339 0.00000 0.00339 0.44875 D161 2.46111 0.00105 0.00258 0.00000 0.00258 2.46369 D162 2.75013 0.00000 0.00308 0.00000 0.00308 2.75321 D163 -1.39194 0.00008 0.00124 0.00000 0.00124 -1.39069 D164 0.71872 -0.00012 0.00108 0.00000 0.00108 0.71980 D165 -1.51872 0.00140 -0.01412 0.00000 -0.01413 -1.53284 D166 0.54462 0.00031 -0.01297 0.00000 -0.01298 0.53165 D167 2.64316 0.00399 -0.00865 0.00000 -0.00865 2.63451 D168 2.68560 0.00020 0.00087 0.00000 0.00087 2.68647 D169 -1.53424 -0.00089 0.00202 0.00000 0.00202 -1.53222 D170 0.56430 0.00279 0.00634 0.00000 0.00634 0.57064 D171 0.66405 0.00141 -0.00702 0.00000 -0.00703 0.65702 D172 2.72739 0.00032 -0.00587 0.00000 -0.00588 2.72151 D173 -1.45726 0.00400 -0.00155 0.00000 -0.00155 -1.45881 D174 1.30347 0.00061 0.00751 0.00000 0.00750 1.31098 D175 -0.88766 -0.00108 -0.00001 0.00000 -0.00001 -0.88767 D176 -2.94171 0.00079 -0.00196 0.00000 -0.00195 -2.94367 D177 -0.12412 -0.00294 0.00284 0.00000 0.00285 -0.12127 D178 2.97313 0.00269 0.04086 0.00000 0.04085 3.01398 D179 -2.83823 0.00033 -0.00464 0.00000 -0.00464 -2.84287 D180 -0.76434 -0.00027 -0.00455 0.00000 -0.00455 -0.76889 D181 1.37178 0.00073 -0.00405 0.00000 -0.00405 1.36773 Item Value Threshold Converged? Maximum Force 0.035279 0.000450 NO RMS Force 0.004494 0.000300 NO Maximum Displacement 0.532206 0.001800 NO RMS Displacement 0.105916 0.001200 NO Predicted change in Energy=-1.143584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:21:26 2014, MaxMem= 1048576000 cpu: 0.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.683841 -0.432305 1.265135 2 6 0 -3.355791 0.185662 -0.658864 3 6 0 -3.588351 1.636561 -0.221686 4 6 0 -3.523324 1.755936 1.301174 5 6 0 -4.377855 0.696174 1.921241 6 1 0 -4.614139 1.895140 -0.534650 7 1 0 -2.468787 1.606120 1.599292 8 1 0 -4.762178 0.838922 2.924253 9 1 0 -3.545498 0.064932 -1.727516 10 8 0 -4.265261 -0.713109 -0.022910 11 8 0 -2.020752 -0.172728 -0.363413 12 8 0 -2.641108 2.537532 -0.749464 13 1 0 -2.443073 2.288218 -1.670260 14 8 0 -3.969216 3.032994 1.730032 15 1 0 -3.435721 3.677297 1.234918 16 6 0 -5.556294 -1.466721 1.933548 17 8 0 -5.796381 -2.673665 1.384157 18 8 0 -6.067768 -1.213537 3.003736 19 6 0 -5.191656 -3.233222 0.205816 20 1 0 -4.100975 -3.228698 0.274207 21 1 0 -5.558932 -4.262331 0.180589 22 1 0 -5.514033 -2.703416 -0.694007 23 6 0 -0.230115 -0.502013 -2.001075 24 6 0 0.819083 -0.325150 0.183068 25 6 0 0.598021 -1.849625 0.248358 26 6 0 -0.801232 -2.243938 -0.307070 27 6 0 -1.385263 -1.134586 -1.211170 28 1 0 0.287157 -1.328762 -2.514698 29 1 0 0.608085 -2.146727 1.306946 30 1 0 -0.631575 -3.143533 -0.909042 31 1 0 -2.116403 -1.565875 -1.905278 32 1 0 0.075050 0.170061 0.818693 33 8 0 0.698463 0.179505 -1.147237 34 8 0 2.049286 0.123395 0.723495 35 8 0 1.583225 -2.553877 -0.495599 36 1 0 2.355731 -2.652093 0.096830 37 8 0 -1.712675 -2.589033 0.713226 38 1 0 -2.146669 -1.759435 0.981649 39 6 0 -0.709338 0.519263 -3.054264 40 8 0 0.092174 0.829438 -4.071597 41 8 0 -1.806091 1.047431 -2.999203 42 6 0 1.401371 0.249233 -4.253519 43 1 0 1.868962 0.854592 -5.030552 44 1 0 1.997853 0.320236 -3.346084 45 1 0 1.306034 -0.786506 -4.599151 46 6 0 3.982244 1.259597 -0.220905 47 6 0 4.448948 1.245181 2.171394 48 6 0 5.082321 -0.115079 1.844284 49 6 0 4.213769 -0.967920 0.881798 50 6 0 3.278142 -0.091676 0.005392 51 1 0 4.962884 1.030621 -0.662111 52 1 0 5.204045 -0.666669 2.786396 53 1 0 4.898944 -1.511635 0.221843 54 1 0 3.078296 -0.575747 -0.949881 55 1 0 3.518287 1.102330 2.736372 56 8 0 4.155392 1.987442 0.984172 57 8 0 5.282587 2.008929 2.974466 58 1 0 6.145595 2.023363 2.522863 59 8 0 6.353187 0.189627 1.263478 60 1 0 6.930396 -0.582689 1.360379 61 8 0 3.479615 -1.964964 1.593314 62 1 0 2.753118 -1.491429 2.037067 63 6 0 3.279798 2.086513 -1.308791 64 8 0 2.454229 3.100154 -1.045037 65 8 0 3.497951 1.778626 -2.465107 66 6 0 1.990850 3.475940 0.267975 67 1 0 1.122665 4.110825 0.077347 68 1 0 1.698299 2.599023 0.846496 69 1 0 2.763405 4.034588 0.799407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488529 0.0566823 0.0540843 Leave Link 202 at Wed Mar 26 16:21:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5301.9229470519 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:21:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.20D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 623 628 629 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:21:27 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:21:27 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.000752 0.003429 -0.002816 Rot= 1.000000 -0.000005 -0.000167 0.000367 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.002603 -0.011229 0.009545 Rot= 0.999999 0.000045 0.000508 -0.001180 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.37D-01 Max alpha theta= 3.346 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 16:21:29 2014, MaxMem= 1048576000 cpu: 15.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16437696468 DIIS: error= 6.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16437696468 IErMin= 1 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 19.194 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=1.43D-03 OVMax= 9.32D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 E= -2172.16436504274 Delta-E= 0.000011921948 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16437696468 IErMin= 1 ErrMin= 6.97D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-06 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D+00 0.678D+00 Coeff: 0.322D+00 0.678D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=5.27D-04 DE= 1.19D-05 OVMax= 4.57D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2172.16430459232 Delta-E= 0.000060450421 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16430459232 IErMin= 1 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-06 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=5.27D-04 DE= 6.05D-05 OVMax= 7.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 1.00D+00 E= -2172.16430109447 Delta-E= 0.000003497847 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16430459232 IErMin= 1 ErrMin= 6.43D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 9.67D-06 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 Coeff-Com: 0.574D+00 0.426D+00 Coeff-En: 0.599D+00 0.401D+00 Coeff: 0.587D+00 0.413D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=6.26D-04 DE= 3.50D-06 OVMax= 7.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.68D-06 CP: 1.00D+00 9.54D-01 E= -2172.16431200353 Delta-E= -0.000010909060 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16431200353 IErMin= 3 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-07 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-01 0.198D+00 0.758D+00 Coeff: 0.440D-01 0.198D+00 0.758D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.50D-04 DE=-1.09D-05 OVMax= 3.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.72D-01 7.70D-01 E= -2172.16431239105 Delta-E= -0.000000387524 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16431239105 IErMin= 4 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 9.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.113D+00 0.536D+00 0.357D+00 Coeff: -0.552D-02 0.113D+00 0.536D+00 0.357D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=9.04D-05 DE=-3.88D-07 OVMax= 1.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 9.72D-01 8.09D-01 3.58D-01 E= -2172.16431274154 Delta-E= -0.000000350483 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16431274154 IErMin= 5 ErrMin= 5.53D-07 ErrMax= 5.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.541D-01 0.260D+00 0.178D+00 0.511D+00 Coeff: -0.311D-02 0.541D-01 0.260D+00 0.178D+00 0.511D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=4.99D-06 DE=-3.50D-07 OVMax= 5.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 9.72D-01 8.11D-01 3.69D-01 7.81D-01 E= -2172.16431274270 Delta-E= -0.000000001162 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16431274270 IErMin= 6 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-03 0.851D-02 0.414D-01 0.299D-01 0.211D+00 0.710D+00 Coeff: -0.598D-03 0.851D-02 0.414D-01 0.299D-01 0.211D+00 0.710D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.22D-06 DE=-1.16D-09 OVMax= 2.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 9.72D-01 8.11D-01 3.69D-01 8.30D-01 CP: 8.53D-01 E= -2172.16431274248 Delta-E= 0.000000000216 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16431274270 IErMin= 6 ErrMin= 1.58D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 7.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-04-0.905D-03-0.396D-02-0.161D-02 0.800D-01 0.486D+00 Coeff-Com: 0.440D+00 Coeff: -0.210D-04-0.905D-03-0.396D-02-0.161D-02 0.800D-01 0.486D+00 Coeff: 0.440D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.78D-09 MaxDP=8.22D-07 DE= 2.16D-10 OVMax= 1.71D-06 SCF Done: E(RB3LYP) = -2172.16431274 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0087 KE= 2.153481107454D+03 PE=-1.569033631423D+04 EE= 6.062767946983D+03 Leave Link 502 at Wed Mar 26 16:23:23 2014, MaxMem= 1048576000 cpu: 903.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:23:23 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:23:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:24:05 2014, MaxMem= 1048576000 cpu: 333.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.14103597D+00-1.51019314D+00-1.08211954D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382761 -0.000520560 0.000647719 2 6 -0.000638653 0.000656785 -0.000371183 3 6 -0.000267064 -0.000057296 0.000264861 4 6 0.000525242 -0.000162443 -0.000435659 5 6 -0.000059811 0.000044450 0.000345696 6 1 0.000542308 0.000400354 0.000545137 7 1 -0.000698293 0.000269263 -0.000308315 8 1 0.000080819 -0.000132322 -0.000562993 9 1 0.000542952 -0.000515259 0.001407350 10 8 -0.001253873 0.000330904 -0.000549059 11 8 0.000498141 -0.000968478 -0.000174062 12 8 -0.000752282 0.000699476 0.000352955 13 1 0.000510784 -0.000097132 -0.000008751 14 8 -0.000055021 0.000040431 0.000355131 15 1 -0.000054852 0.000080851 -0.000180212 16 6 0.000220493 0.000123443 0.001186561 17 8 -0.001164660 0.000257617 0.000177359 18 8 0.000395875 -0.000281790 -0.001254343 19 6 0.000529376 -0.000331581 -0.000529237 20 1 -0.000776859 -0.000228960 -0.000297558 21 1 0.000402892 0.000584660 0.000044914 22 1 0.000243355 -0.000671133 0.000584211 23 6 0.000823145 -0.001312757 -0.001131923 24 6 -0.003312555 0.001105089 -0.000014796 25 6 0.001043846 0.000817553 0.001104218 26 6 0.000351903 -0.000151253 -0.000542116 27 6 -0.001173139 0.000177744 -0.000658350 28 1 -0.000129132 0.000659742 0.000767735 29 1 0.000255335 -0.000158646 -0.000953410 30 1 -0.000181119 0.000713399 0.000586564 31 1 0.000392449 0.000227999 0.000562366 32 1 0.000374572 -0.000797000 -0.000502241 33 8 0.001131590 -0.000298450 0.000340876 34 8 -0.000317218 -0.000912201 0.000151768 35 8 0.001396229 -0.000449544 0.001328629 36 1 -0.000656123 -0.000103003 0.000047876 37 8 0.000185675 -0.000311233 0.000469282 38 1 -0.000064573 0.000303175 -0.000228507 39 6 0.001668070 0.003173115 0.000145646 40 8 -0.001075549 -0.000251031 0.000903203 41 8 0.000760511 -0.001520381 -0.001277825 42 6 0.000225415 -0.001200185 -0.000084462 43 1 -0.000291993 -0.000521761 0.000425522 44 1 -0.000114426 0.000137056 -0.000230607 45 1 0.000179694 0.000553713 0.000120725 46 6 -0.000532677 0.000197556 -0.000631752 47 6 0.000195704 0.000470991 0.002216426 48 6 -0.000107433 -0.000093289 -0.000444181 49 6 0.000703661 -0.000956376 0.001114646 50 6 0.000709412 0.000231647 -0.000102566 51 1 -0.000695068 0.000065534 0.000428437 52 1 -0.000399653 0.000030375 -0.000898617 53 1 -0.000615466 0.000157335 0.000716289 54 1 -0.000029921 0.000495876 -0.000077156 55 1 0.001092466 -0.000108540 -0.000203377 56 8 0.001237214 -0.001135588 -0.001681932 57 8 -0.000912720 0.000130726 0.000412613 58 1 0.000193755 -0.000456845 -0.000317042 59 8 0.000465313 0.000736340 0.000223044 60 1 0.000053066 -0.000032446 0.000053511 61 8 -0.000778523 -0.000270580 -0.002831050 62 1 -0.000197968 0.000346124 -0.000235635 63 6 -0.000623144 -0.000314454 -0.001599321 64 8 0.001127744 0.000289472 -0.000480742 65 8 -0.000109990 0.000284164 0.001472043 66 6 -0.000949801 0.000224574 0.001039855 67 1 0.000370085 -0.000549962 0.000047072 68 1 0.000016934 0.001113597 -0.000437950 69 1 -0.000839227 -0.000258652 -0.000353311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312555 RMS 0.000748063 Leave Link 716 at Wed Mar 26 16:24:05 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003663866 RMS 0.000872390 Search for a local minimum. Step number 12 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87239D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 11 10 12 ITU= 0 -1 0 -1 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00315 0.00467 0.00586 0.00593 Eigenvalues --- 0.00694 0.00749 0.00871 0.00981 0.00997 Eigenvalues --- 0.01020 0.01054 0.01118 0.01159 0.01310 Eigenvalues --- 0.01339 0.01386 0.01396 0.01450 0.01455 Eigenvalues --- 0.01477 0.01507 0.01537 0.01547 0.01584 Eigenvalues --- 0.01682 0.01732 0.01818 0.02152 0.02248 Eigenvalues --- 0.02265 0.02531 0.02824 0.02958 0.03176 Eigenvalues --- 0.03274 0.03940 0.04180 0.04352 0.04435 Eigenvalues --- 0.04477 0.04524 0.04692 0.04765 0.04867 Eigenvalues --- 0.05050 0.05082 0.05118 0.05163 0.05311 Eigenvalues --- 0.05380 0.05647 0.05812 0.05935 0.06007 Eigenvalues --- 0.06180 0.06370 0.06472 0.06659 0.06736 Eigenvalues --- 0.06847 0.06921 0.07036 0.07079 0.07262 Eigenvalues --- 0.07472 0.07584 0.07943 0.08502 0.09084 Eigenvalues --- 0.09518 0.09916 0.10055 0.10085 0.10161 Eigenvalues --- 0.10217 0.10807 0.10817 0.10827 0.11280 Eigenvalues --- 0.11854 0.12491 0.13592 0.14707 0.15392 Eigenvalues --- 0.15801 0.15932 0.15940 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16018 Eigenvalues --- 0.16074 0.16130 0.16257 0.16823 0.17194 Eigenvalues --- 0.18020 0.18597 0.18795 0.18896 0.19021 Eigenvalues --- 0.19653 0.19997 0.20165 0.20295 0.21300 Eigenvalues --- 0.21805 0.22648 0.23918 0.24649 0.24897 Eigenvalues --- 0.24970 0.24997 0.25000 0.25000 0.25264 Eigenvalues --- 0.25685 0.25776 0.26641 0.26831 0.27375 Eigenvalues --- 0.27731 0.27830 0.27927 0.28275 0.28401 Eigenvalues --- 0.29001 0.30134 0.30206 0.30343 0.30503 Eigenvalues --- 0.30560 0.30644 0.30762 0.30874 0.30922 Eigenvalues --- 0.30951 0.30971 0.31076 0.31180 0.31236 Eigenvalues --- 0.31424 0.31548 0.31592 0.31621 0.31698 Eigenvalues --- 0.31756 0.31831 0.31847 0.31871 0.32668 Eigenvalues --- 0.33123 0.33355 0.35825 0.38000 0.39384 Eigenvalues --- 0.39927 0.40213 0.40561 0.40766 0.41005 Eigenvalues --- 0.41235 0.41320 0.41939 0.42128 0.42664 Eigenvalues --- 0.42805 0.42890 0.42998 0.43529 0.44348 Eigenvalues --- 0.44837 0.46028 0.46392 0.49649 0.51425 Eigenvalues --- 0.52590 0.53390 0.53480 0.53549 0.53603 Eigenvalues --- 0.53729 0.53884 0.54387 0.54444 0.55135 Eigenvalues --- 0.59741 0.70469 0.79825 0.86462 0.88692 Eigenvalues --- 0.89684 RFO step: Lambda=-1.51535857D-03 EMin= 2.95521912D-03 Quartic linear search produced a step of -0.02289. Iteration 1 RMS(Cart)= 0.12741402 RMS(Int)= 0.00245826 Iteration 2 RMS(Cart)= 0.00594357 RMS(Int)= 0.00004456 Iteration 3 RMS(Cart)= 0.00001563 RMS(Int)= 0.00004439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004439 ITry= 1 IFail=0 DXMaxC= 6.69D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53362 -0.00002 0.00000 0.00054 0.00054 2.53416 R2 2.61379 -0.00002 0.00000 -0.00005 -0.00006 2.61373 R3 2.85215 0.00041 0.00003 0.00150 0.00154 2.85369 R4 2.89709 0.00116 0.00002 0.00075 0.00077 2.89786 R5 2.06368 -0.00141 0.00002 -0.00414 -0.00412 2.05956 R6 2.69865 0.00087 -0.00003 0.00085 0.00081 2.69946 R7 2.67118 0.00112 -0.00003 -0.00020 -0.00023 2.67095 R8 2.88923 -0.00051 0.00000 -0.00078 -0.00079 2.88844 R9 2.08475 -0.00057 -0.00001 -0.00089 -0.00090 2.08385 R10 2.66416 0.00010 -0.00001 -0.00020 -0.00021 2.66395 R11 2.82689 0.00019 0.00000 0.00109 0.00110 2.82800 R12 2.09015 -0.00078 -0.00001 -0.00182 -0.00183 2.08832 R13 2.68156 0.00020 0.00000 0.00054 0.00054 2.68209 R14 2.04764 -0.00057 0.00000 -0.00113 -0.00113 2.04651 R15 2.70416 0.00083 0.00000 0.00004 0.00004 2.70421 R16 1.84114 0.00014 0.00000 0.00031 0.00031 1.84145 R17 1.83691 0.00012 0.00000 0.00016 0.00016 1.83707 R18 2.54671 0.00048 -0.00004 -0.00219 -0.00224 2.54447 R19 2.29196 -0.00133 -0.00002 -0.00186 -0.00188 2.29008 R20 2.71706 0.00058 -0.00001 0.00019 0.00019 2.71725 R21 2.06515 -0.00080 0.00000 -0.00134 -0.00134 2.06381 R22 2.06542 -0.00069 -0.00001 -0.00169 -0.00170 2.06373 R23 2.06517 -0.00087 0.00000 -0.00211 -0.00211 2.06306 R24 2.90211 0.00169 -0.00005 0.00461 0.00456 2.90667 R25 2.08290 -0.00091 0.00000 -0.00262 -0.00262 2.08027 R26 2.70948 -0.00078 0.00001 -0.00368 -0.00360 2.70587 R27 2.91647 -0.00018 0.00003 0.00030 0.00032 2.91680 R28 2.91358 -0.00122 -0.00002 -0.00116 -0.00122 2.91236 R29 2.07254 -0.00091 -0.00001 -0.00174 -0.00175 2.07079 R30 2.69836 -0.00166 0.00001 -0.00539 -0.00534 2.69303 R31 2.67692 -0.00185 -0.00004 0.00163 0.00159 2.67851 R32 2.94087 -0.00014 -0.00001 -0.00084 -0.00090 2.93997 R33 2.07782 -0.00087 -0.00001 -0.00044 -0.00044 2.07738 R34 2.68585 0.00007 0.00002 -0.00220 -0.00217 2.68368 R35 2.92093 0.00052 0.00000 0.00146 0.00145 2.92238 R36 2.07046 -0.00094 0.00000 -0.00213 -0.00213 2.06832 R37 2.66634 0.00010 0.00001 -0.00077 -0.00076 2.66557 R38 2.07213 -0.00071 0.00000 -0.00146 -0.00147 2.07066 R39 2.72016 0.00067 -0.00003 0.00402 0.00399 2.72416 R40 1.84902 -0.00048 -0.00001 0.00109 0.00108 1.85010 R41 1.84055 0.00023 0.00000 0.00066 0.00066 1.84121 R42 2.51667 -0.00181 -0.00003 -0.00497 -0.00500 2.51167 R43 2.30272 -0.00140 -0.00001 -0.00100 -0.00102 2.30170 R44 2.72785 0.00039 0.00000 -0.00054 -0.00054 2.72731 R45 2.06048 -0.00072 0.00000 -0.00145 -0.00146 2.05902 R46 2.05648 -0.00025 -0.00001 0.00050 0.00049 2.05697 R47 2.07122 -0.00058 0.00000 -0.00143 -0.00143 2.06978 R48 2.91098 -0.00021 0.00004 -0.00294 -0.00289 2.90810 R49 2.07762 -0.00080 -0.00001 -0.00148 -0.00149 2.07613 R50 2.68045 -0.00047 0.00001 -0.00310 -0.00310 2.67735 R51 2.90349 0.00109 0.00004 0.00262 0.00267 2.90616 R52 2.90211 0.00014 -0.00001 -0.00049 -0.00050 2.90161 R53 2.07503 -0.00102 0.00000 -0.00265 -0.00265 2.07239 R54 2.70345 0.00142 -0.00004 0.00317 0.00311 2.70656 R55 2.62066 -0.00056 0.00000 -0.00299 -0.00299 2.61767 R56 2.93249 0.00006 -0.00001 -0.00046 -0.00047 2.93202 R57 2.07581 -0.00083 -0.00001 -0.00213 -0.00214 2.07367 R58 2.70256 0.00049 0.00000 0.00154 0.00153 2.70409 R59 2.93443 -0.00147 0.00000 -0.00327 -0.00327 2.93116 R60 2.07064 -0.00089 -0.00001 -0.00218 -0.00219 2.06845 R61 2.69863 -0.00107 0.00002 -0.00333 -0.00331 2.69532 R62 2.05868 -0.00015 -0.00001 0.00022 0.00021 2.05889 R63 1.84084 0.00031 0.00001 0.00109 0.00109 1.84194 R64 1.83121 0.00007 0.00000 0.00013 0.00013 1.83134 R65 1.84086 0.00021 0.00000 0.00129 0.00129 1.84214 R66 2.52022 0.00074 -0.00003 -0.00372 -0.00375 2.51647 R67 2.29853 -0.00149 -0.00001 -0.00155 -0.00157 2.29696 R68 2.72536 0.00086 0.00000 0.00016 0.00016 2.72552 R69 2.06419 -0.00063 0.00000 -0.00170 -0.00170 2.06249 R70 2.06080 -0.00113 -0.00001 -0.00176 -0.00177 2.05903 R71 2.06262 -0.00090 -0.00001 -0.00135 -0.00136 2.06126 A1 2.16220 -0.00044 0.00001 -0.00077 -0.00086 2.16134 A2 2.08526 -0.00050 0.00003 0.00067 0.00066 2.08592 A3 2.03555 0.00094 -0.00004 -0.00025 -0.00032 2.03523 A4 1.93620 0.00082 -0.00001 0.00410 0.00410 1.94030 A5 1.95199 -0.00037 -0.00003 0.00025 0.00018 1.95217 A6 1.90035 0.00032 0.00004 0.00322 0.00328 1.90363 A7 1.82924 -0.00043 -0.00003 -0.00202 -0.00203 1.82721 A8 1.91833 -0.00060 -0.00004 -0.00355 -0.00361 1.91472 A9 1.92713 0.00024 0.00006 -0.00233 -0.00225 1.92488 A10 1.92994 -0.00015 0.00001 0.00028 0.00025 1.93019 A11 1.85665 0.00014 -0.00004 0.00204 0.00201 1.85866 A12 1.97810 0.00072 0.00005 0.00107 0.00114 1.97924 A13 1.87949 -0.00016 -0.00003 -0.00192 -0.00194 1.87754 A14 1.86963 -0.00042 -0.00003 -0.00001 -0.00002 1.86961 A15 1.94846 -0.00017 0.00003 -0.00163 -0.00161 1.94685 A16 1.91055 0.00013 0.00000 0.00247 0.00244 1.91299 A17 1.87385 -0.00014 -0.00002 -0.00035 -0.00037 1.87348 A18 1.93684 0.00008 0.00000 -0.00086 -0.00084 1.93601 A19 1.91447 0.00017 -0.00001 -0.00004 -0.00004 1.91444 A20 1.91006 -0.00023 0.00001 -0.00023 -0.00021 1.90985 A21 1.91775 0.00000 0.00001 -0.00097 -0.00097 1.91677 A22 2.12211 0.00046 -0.00002 0.00252 0.00247 2.12458 A23 2.07478 -0.00034 -0.00001 -0.00276 -0.00276 2.07202 A24 2.08630 -0.00012 0.00003 0.00024 0.00029 2.08658 A25 2.07107 0.00026 0.00003 -0.00336 -0.00342 2.06764 A26 2.05559 0.00254 0.00000 0.00245 0.00244 2.05804 A27 1.90376 0.00047 0.00002 0.00180 0.00182 1.90557 A28 1.84432 0.00001 -0.00001 -0.00007 -0.00008 1.84423 A29 2.13678 0.00180 -0.00010 0.00225 0.00214 2.13892 A30 2.08458 -0.00082 0.00004 0.00176 0.00180 2.08638 A31 2.06183 -0.00098 0.00007 -0.00403 -0.00396 2.05787 A32 2.22397 0.00135 -0.00002 -0.00094 -0.00096 2.22301 A33 1.94643 0.00044 0.00000 0.00114 0.00114 1.94757 A34 1.81730 -0.00009 0.00001 -0.00175 -0.00175 1.81556 A35 1.94127 0.00029 -0.00001 0.00085 0.00084 1.94211 A36 1.91847 -0.00033 0.00002 -0.00136 -0.00134 1.91713 A37 1.92189 -0.00015 -0.00001 0.00029 0.00027 1.92217 A38 1.91595 -0.00017 0.00001 0.00070 0.00070 1.91665 A39 1.85847 -0.00057 -0.00001 -0.00492 -0.00493 1.85354 A40 1.95695 -0.00050 -0.00001 -0.00319 -0.00332 1.95363 A41 1.97144 0.00311 -0.00005 0.01588 0.01591 1.98734 A42 1.90720 0.00051 0.00002 0.00067 0.00070 1.90790 A43 1.90083 -0.00115 0.00000 -0.00170 -0.00172 1.89911 A44 1.86810 -0.00144 0.00005 -0.00689 -0.00678 1.86132 A45 1.90143 -0.00061 0.00003 -0.00652 -0.00647 1.89496 A46 1.95712 0.00122 -0.00004 -0.00192 -0.00214 1.95499 A47 2.00584 -0.00210 -0.00003 0.00471 0.00474 2.01057 A48 1.89975 0.00092 -0.00003 0.00827 0.00828 1.90803 A49 1.79782 0.00181 -0.00001 0.00420 0.00418 1.80200 A50 1.89323 -0.00106 0.00009 -0.00776 -0.00757 1.88566 A51 1.94371 -0.00120 0.00001 -0.01183 -0.01199 1.93172 A52 1.88244 0.00059 -0.00001 0.00459 0.00460 1.88705 A53 1.94806 0.00031 -0.00007 0.01347 0.01336 1.96142 A54 1.85811 0.00023 0.00000 -0.00173 -0.00165 1.85646 A55 1.88692 0.00100 0.00004 -0.00523 -0.00509 1.88183 A56 1.94304 -0.00097 0.00004 -0.00012 -0.00020 1.94285 A57 1.94619 0.00039 -0.00006 -0.00072 -0.00102 1.94517 A58 1.83890 -0.00034 -0.00004 -0.00033 -0.00036 1.83854 A59 1.96567 0.00002 0.00004 -0.00127 -0.00109 1.96459 A60 1.90332 0.00029 0.00000 0.00003 0.00012 1.90344 A61 1.93310 -0.00046 0.00003 -0.00007 0.00000 1.93310 A62 1.87183 0.00013 0.00003 0.00253 0.00253 1.87436 A63 1.94109 0.00208 -0.00004 0.00903 0.00891 1.95000 A64 1.87936 -0.00180 0.00005 -0.00795 -0.00783 1.87153 A65 1.92120 -0.00001 0.00001 0.00095 0.00086 1.92207 A66 1.88838 -0.00064 0.00001 -0.00730 -0.00739 1.88099 A67 1.91555 -0.00004 -0.00005 0.00671 0.00672 1.92227 A68 1.91761 0.00036 0.00002 -0.00196 -0.00189 1.91572 A69 2.02809 -0.00032 -0.00004 -0.00911 -0.00935 2.01874 A70 2.09874 -0.00362 0.00001 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-2.82817 D180 -0.76889 -0.00016 -0.00003 0.01271 0.01268 -0.75621 D181 1.36773 0.00036 -0.00003 0.01395 0.01392 1.38165 Item Value Threshold Converged? Maximum Force 0.003664 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.668638 0.001800 NO RMS Displacement 0.129337 0.001200 NO Predicted change in Energy=-8.376955D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:24:05 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.635210 -0.369257 1.266948 2 6 0 -3.340586 0.223001 -0.685062 3 6 0 -3.558332 1.681862 -0.265680 4 6 0 -3.475436 1.822426 1.254083 5 6 0 -4.315897 0.767587 1.902531 6 1 0 -4.585438 1.944800 -0.568865 7 1 0 -2.417182 1.683541 1.540510 8 1 0 -4.682675 0.921266 2.909840 9 1 0 -3.538089 0.085344 -1.748013 10 8 0 -4.252202 -0.660296 -0.029832 11 8 0 -2.007207 -0.146395 -0.396327 12 8 0 -2.612448 2.570025 -0.816797 13 1 0 -2.406642 2.293457 -1.728233 14 8 0 -3.922390 3.103779 1.669761 15 1 0 -3.404218 3.743164 1.152329 16 6 0 -5.505167 -1.390262 1.960595 17 8 0 -5.745188 -2.609513 1.442120 18 8 0 -6.020592 -1.113745 3.021952 19 6 0 -5.116956 -3.209799 0.296454 20 1 0 -4.028483 -3.202882 0.385383 21 1 0 -5.482889 -4.238723 0.302768 22 1 0 -5.421643 -2.714301 -0.627405 23 6 0 -0.196032 -0.515914 -2.016924 24 6 0 0.814754 -0.358328 0.174479 25 6 0 0.581206 -1.881102 0.216631 26 6 0 -0.831876 -2.235522 -0.329261 27 6 0 -1.382246 -1.115967 -1.243160 28 1 0 0.315725 -1.362674 -2.499557 29 1 0 0.595966 -2.200264 1.268477 30 1 0 -0.693514 -3.145118 -0.922088 31 1 0 -2.115232 -1.534767 -1.941728 32 1 0 0.064039 0.127590 0.807822 33 8 0 0.721314 0.159932 -1.149738 34 8 0 2.042312 0.079548 0.731618 35 8 0 1.536518 -2.596204 -0.553311 36 1 0 2.324581 -2.702772 0.017744 37 8 0 -1.749114 -2.537753 0.698849 38 1 0 -2.162906 -1.691063 0.946250 39 6 0 -0.608675 0.500583 -3.102676 40 8 0 0.204350 0.696273 -4.135754 41 8 0 -1.675565 1.087870 -3.083018 42 6 0 1.452022 -0.012591 -4.289810 43 1 0 1.963306 0.500764 -5.103601 44 1 0 2.061078 0.059686 -3.390553 45 1 0 1.258362 -1.052902 -4.572461 46 6 0 3.904787 1.357979 -0.167310 47 6 0 4.424979 1.189337 2.210587 48 6 0 5.104854 -0.116028 1.773038 49 6 0 4.251750 -0.930692 0.765134 50 6 0 3.263701 -0.033836 -0.025647 51 1 0 4.881156 1.203775 -0.646830 52 1 0 5.263515 -0.732268 2.667036 53 1 0 4.940087 -1.404111 0.057912 54 1 0 3.061945 -0.453411 -1.010686 55 1 0 3.513318 0.967600 2.778363 56 8 0 4.086590 2.002549 1.081199 57 8 0 5.243859 1.927780 3.049005 58 1 0 6.103969 1.980851 2.593531 59 8 0 6.353580 0.286223 1.201655 60 1 0 6.964181 -0.465609 1.234472 61 8 0 3.559009 -1.997143 1.410994 62 1 0 2.820733 -1.574026 1.886594 63 6 0 3.143428 2.232577 -1.177489 64 8 0 2.276775 3.179812 -0.823976 65 8 0 3.361872 2.032649 -2.356363 66 6 0 1.784411 3.395839 0.514338 67 1 0 0.886393 4.000454 0.375762 68 1 0 1.532316 2.452167 0.997188 69 1 0 2.522453 3.935852 1.108864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1470551 0.0572280 0.0551436 Leave Link 202 at Wed Mar 26 16:24:05 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5310.0949221708 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:24:05 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.96D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 627 627 628 628 628 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:24:07 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:24:07 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.003628 0.031427 -0.001520 Rot= 0.999999 -0.001294 0.000777 0.000081 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10751950737 Leave Link 401 at Wed Mar 26 16:24:11 2014, MaxMem= 1048576000 cpu: 27.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.11629970491 DIIS: error= 3.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.11629970491 IErMin= 1 ErrMin= 3.95D-03 ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-02 BMatP= 2.63D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.343 Goal= None Shift= 0.000 GapD= 1.343 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.10D-04 MaxDP=2.19D-02 OVMax= 3.07D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.10D-04 CP: 9.99D-01 E= -2172.16269878050 Delta-E= -0.046399075582 Rises=F Damp=F DIIS: error= 9.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16269878050 IErMin= 2 ErrMin= 9.43D-04 ErrMax= 9.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-04 BMatP= 2.63D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.43D-03 Coeff-Com: -0.276D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.273D-01 0.103D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.27D-02 DE=-4.64D-02 OVMax= 1.37D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.08D-04 CP: 9.99D-01 1.05D+00 E= -2172.16158055049 Delta-E= 0.001118230005 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16269878050 IErMin= 2 ErrMin= 9.43D-04 ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-03 BMatP= 8.90D-04 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.490D-01 0.686D+00 0.363D+00 Coeff-En: 0.000D+00 0.689D+00 0.311D+00 Coeff: -0.889D-02 0.689D+00 0.320D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.65D-05 MaxDP=8.32D-03 DE= 1.12D-03 OVMax= 1.10D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.24D-05 CP: 9.99D-01 1.07D+00 4.26D-01 E= -2172.16361222134 Delta-E= -0.002031670845 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16361222134 IErMin= 4 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 8.90D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.212D-01 0.246D+00 0.128D+00 0.648D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.246D+00 0.128D+00 0.648D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=8.40D-04 DE=-2.03D-03 OVMax= 1.57D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 1.08D+00 4.18D-01 7.53D-01 E= -2172.16362505689 Delta-E= -0.000012835553 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16362505689 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.624D-02 0.566D-01 0.282D-01 0.416D+00 0.505D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.317D+00 0.683D+00 Coeff: -0.623D-02 0.565D-01 0.282D-01 0.416D+00 0.505D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=4.68D-04 DE=-1.28D-05 OVMax= 7.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.16363025305 Delta-E= -0.000005196165 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16363025305 IErMin= 1 ErrMin= 6.96D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=4.68D-04 DE=-5.20D-06 OVMax= 2.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -2172.16363460813 Delta-E= -0.000004355071 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16363460813 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00 0.798D+00 Coeff: 0.202D+00 0.798D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=2.87D-04 DE=-4.36D-06 OVMax= 4.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 1.00D+00 E= -2172.16363406890 Delta-E= 0.000000539228 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16363460813 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-03 0.567D+00 0.432D+00 Coeff: 0.732D-03 0.567D+00 0.432D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.73D-04 DE= 5.39D-07 OVMax= 3.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 1.01D+00 4.35D-01 E= -2172.16363537474 Delta-E= -0.000001305842 Rises=F Damp=F DIIS: error= 7.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16363537474 IErMin= 4 ErrMin= 7.92D-06 ErrMax= 7.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.342D+00 0.277D+00 0.385D+00 Coeff: -0.447D-02 0.342D+00 0.277D+00 0.385D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=3.19D-05 DE=-1.31D-06 OVMax= 4.78D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.01D+00 4.50D-01 4.72D-01 E= -2172.16363541555 Delta-E= -0.000000040811 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16363541555 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 5.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.150D+00 0.124D+00 0.219D+00 0.509D+00 Coeff: -0.261D-02 0.150D+00 0.124D+00 0.219D+00 0.509D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.12D-08 MaxDP=5.77D-06 DE=-4.08D-08 OVMax= 7.99D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 1.01D+00 4.48D-01 4.88D-01 7.44D-01 E= -2172.16363541666 Delta-E= -0.000000001109 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16363541666 IErMin= 6 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-03 0.350D-01 0.299D-01 0.651D-01 0.238D+00 0.633D+00 Coeff: -0.755D-03 0.350D-01 0.299D-01 0.651D-01 0.238D+00 0.633D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=1.08D-06 DE=-1.11D-09 OVMax= 2.06D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.01D+00 4.49D-01 4.96D-01 7.78D-01 CP: 8.78D-01 E= -2172.16363541688 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16363541688 IErMin= 7 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-04-0.157D-02-0.821D-03 0.571D-02 0.573D-01 0.324D+00 Coeff-Com: 0.616D+00 Coeff: -0.495D-04-0.157D-02-0.821D-03 0.571D-02 0.573D-01 0.324D+00 Coeff: 0.616D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=8.63D-07 DE=-2.21D-10 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -2172.16363542 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0087 KE= 2.153526841021D+03 PE=-1.570659946046D+04 EE= 6.070814061852D+03 Leave Link 502 at Wed Mar 26 16:26:23 2014, MaxMem= 1048576000 cpu: 1054.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:26:23 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:26:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:27:06 2014, MaxMem= 1048576000 cpu: 336.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.09457222D+00-1.80460343D+00-1.18003243D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000756139 0.000481815 0.000653509 2 6 -0.000108847 0.000400372 0.001010073 3 6 -0.000149702 -0.000339519 0.000301700 4 6 0.000231215 -0.000294538 -0.000039351 5 6 -0.000100144 -0.000437471 -0.000078702 6 1 0.000228302 0.000067698 0.000258710 7 1 -0.000177175 0.000129568 -0.000155598 8 1 0.000139022 0.000007868 -0.000032858 9 1 -0.000057080 -0.000032657 -0.000982555 10 8 -0.000564799 0.000164104 -0.001345022 11 8 0.001077703 0.000996596 -0.001642803 12 8 -0.000715064 -0.000018503 -0.000244833 13 1 0.001299370 0.000035945 -0.000231631 14 8 -0.000128816 -0.000050767 0.000171181 15 1 0.000028308 0.000111779 0.000008756 16 6 0.000279222 -0.000324227 0.000600812 17 8 -0.000888030 -0.000146660 -0.000819453 18 8 0.000235213 0.001166248 0.000478417 19 6 0.000389258 -0.000394710 -0.000128121 20 1 -0.000425126 -0.000021266 -0.000384022 21 1 0.000196967 -0.000001826 -0.000175111 22 1 -0.000147331 -0.000307210 0.000068525 23 6 -0.000687902 0.000772876 -0.000582309 24 6 -0.000215113 0.000535994 -0.000751490 25 6 -0.000184272 -0.000154497 0.001058269 26 6 0.000649992 -0.001019803 -0.000161847 27 6 -0.000846837 0.000176922 0.000099904 28 1 -0.000349358 0.000224882 0.001067358 29 1 0.000322686 0.000313176 -0.000403405 30 1 -0.000065812 0.000035116 0.000293362 31 1 0.000145298 0.000554475 -0.000164545 32 1 0.000050964 -0.000067052 -0.000289766 33 8 -0.000586220 -0.000744916 0.001176477 34 8 0.001367094 -0.001923490 0.000389912 35 8 0.002712820 0.000805923 0.002007017 36 1 0.000820081 0.001013675 -0.001622068 37 8 0.000752867 0.000007606 0.000620177 38 1 -0.000023038 -0.000000541 0.000111263 39 6 -0.004788280 -0.002329111 0.000535728 40 8 0.002734592 0.000390385 -0.001286857 41 8 0.000780718 -0.000027042 0.001765689 42 6 -0.000100151 0.001880015 -0.000649867 43 1 -0.000006268 -0.000307557 -0.000226204 44 1 0.000412523 0.000194844 0.000876691 45 1 0.000882888 0.000280248 0.000409845 46 6 -0.000428533 0.000164077 -0.001636051 47 6 0.000640762 0.000566390 0.000275720 48 6 0.000134588 -0.000183424 -0.000082398 49 6 -0.000878555 -0.001126565 0.000249638 50 6 0.000310463 0.000713133 0.000205460 51 1 -0.000320025 -0.000267264 -0.000057570 52 1 -0.000058902 -0.000155553 -0.000145047 53 1 0.000024601 0.000237651 0.000125121 54 1 -0.000207420 -0.000239402 0.000369204 55 1 0.000054010 0.000271310 -0.000196356 56 8 -0.000457923 -0.000044645 -0.000060438 57 8 0.000072859 -0.000447375 0.000943867 58 1 -0.000034280 0.000251322 -0.000069483 59 8 -0.000233171 -0.000259240 0.000011655 60 1 0.000084116 0.000027138 -0.000035896 61 8 -0.001289792 -0.001233219 -0.000135911 62 1 0.000181743 0.000186016 0.000227451 63 6 0.000890239 -0.001715157 -0.003218774 64 8 -0.000808287 0.001604746 0.000999052 65 8 -0.000787525 -0.001116235 0.000349465 66 6 -0.000084289 0.000710820 -0.000023312 67 1 -0.000158636 -0.000238014 0.000207926 68 1 0.000216248 0.000486125 0.000153338 69 1 -0.000527889 0.000002604 -0.000021616 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788280 RMS 0.000800543 Leave Link 716 at Wed Mar 26 16:27:06 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015934314 RMS 0.001511002 Search for a local minimum. Step number 13 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15110D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 11 10 13 12 DE= 6.77D-04 DEPred=-8.38D-04 R=-8.09D-01 Trust test=-8.09D-01 RLast= 3.29D-01 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65972. Iteration 1 RMS(Cart)= 0.08428640 RMS(Int)= 0.00108916 Iteration 2 RMS(Cart)= 0.00265981 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 ITry= 1 IFail=0 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53416 -0.00039 -0.00036 0.00000 -0.00036 2.53380 R2 2.61373 0.00046 0.00004 0.00000 0.00004 2.61377 R3 2.85369 0.00006 -0.00101 0.00000 -0.00101 2.85267 R4 2.89786 -0.00043 -0.00051 0.00000 -0.00051 2.89735 R5 2.05956 0.00097 0.00272 0.00000 0.00272 2.06228 R6 2.69946 0.00040 -0.00053 0.00000 -0.00053 2.69892 R7 2.67095 0.00137 0.00015 0.00000 0.00015 2.67110 R8 2.88844 0.00000 0.00052 0.00000 0.00052 2.88896 R9 2.08385 -0.00027 0.00059 0.00000 0.00059 2.08444 R10 2.66395 0.00059 0.00014 0.00000 0.00014 2.66409 R11 2.82800 0.00001 -0.00073 0.00000 -0.00073 2.82727 R12 2.08832 -0.00022 0.00120 0.00000 0.00120 2.08953 R13 2.68209 0.00014 -0.00035 0.00000 -0.00035 2.68174 R14 2.04651 -0.00007 0.00075 0.00000 0.00075 2.04726 R15 2.70421 -0.00074 -0.00003 0.00000 -0.00003 2.70418 R16 1.84145 0.00047 -0.00021 0.00000 -0.00021 1.84125 R17 1.83707 0.00008 -0.00011 0.00000 -0.00011 1.83696 R18 2.54447 0.00151 0.00147 0.00000 0.00147 2.54595 R19 2.29008 0.00058 0.00124 0.00000 0.00124 2.29132 R20 2.71725 0.00082 -0.00012 0.00000 -0.00012 2.71712 R21 2.06381 -0.00046 0.00089 0.00000 0.00089 2.06470 R22 2.06373 -0.00006 0.00112 0.00000 0.00112 2.06484 R23 2.06306 -0.00015 0.00139 0.00000 0.00139 2.06445 R24 2.90667 -0.00145 -0.00301 0.00000 -0.00301 2.90366 R25 2.08027 -0.00081 0.00173 0.00000 0.00173 2.08200 R26 2.70587 -0.00250 0.00238 0.00000 0.00236 2.70824 R27 2.91680 -0.00088 -0.00021 0.00000 -0.00021 2.91658 R28 2.91236 -0.00292 0.00081 0.00000 0.00081 2.91318 R29 2.07079 -0.00023 0.00115 0.00000 0.00115 2.07194 R30 2.69303 -0.00286 0.00352 0.00000 0.00351 2.69654 R31 2.67851 -0.00361 -0.00105 0.00000 -0.00105 2.67746 R32 2.93997 0.00188 0.00059 0.00000 0.00060 2.94058 R33 2.07738 -0.00048 0.00029 0.00000 0.00029 2.07767 R34 2.68368 0.00126 0.00143 0.00000 0.00143 2.68511 R35 2.92238 0.00388 -0.00096 0.00000 -0.00095 2.92142 R36 2.06832 -0.00019 0.00141 0.00000 0.00141 2.06973 R37 2.66557 0.00005 0.00050 0.00000 0.00050 2.66608 R38 2.07066 -0.00020 0.00097 0.00000 0.00097 2.07163 R39 2.72416 -0.00213 -0.00263 0.00000 -0.00263 2.72152 R40 1.85010 -0.00040 -0.00071 0.00000 -0.00071 1.84939 R41 1.84121 0.00003 -0.00043 0.00000 -0.00043 1.84078 R42 2.51167 0.00344 0.00330 0.00000 0.00330 2.51497 R43 2.30170 -0.00066 0.00067 0.00000 0.00067 2.30238 R44 2.72731 -0.00005 0.00036 0.00000 0.00036 2.72766 R45 2.05902 0.00003 0.00096 0.00000 0.00096 2.05998 R46 2.05697 0.00097 -0.00032 0.00000 -0.00032 2.05665 R47 2.06978 -0.00054 0.00095 0.00000 0.00095 2.07073 R48 2.90810 -0.00183 0.00190 0.00000 0.00190 2.91000 R49 2.07613 -0.00022 0.00098 0.00000 0.00098 2.07712 R50 2.67735 0.00083 0.00204 0.00000 0.00205 2.67940 R51 2.90616 0.00147 -0.00176 0.00000 -0.00176 2.90440 R52 2.90161 0.00093 0.00033 0.00000 0.00033 2.90194 R53 2.07239 -0.00020 0.00175 0.00000 0.00175 2.07413 R54 2.70656 0.00172 -0.00205 0.00000 -0.00205 2.70451 R55 2.61767 0.00044 0.00197 0.00000 0.00197 2.61964 R56 2.93202 0.00010 0.00031 0.00000 0.00031 2.93233 R57 2.07367 -0.00004 0.00141 0.00000 0.00141 2.07508 R58 2.70409 -0.00018 -0.00101 0.00000 -0.00101 2.70308 R59 2.93116 -0.00060 0.00215 0.00000 0.00215 2.93332 R60 2.06845 -0.00016 0.00144 0.00000 0.00144 2.06989 R61 2.69532 0.00136 0.00218 0.00000 0.00218 2.69750 R62 2.05889 -0.00020 -0.00014 0.00000 -0.00014 2.05875 R63 1.84194 0.00002 -0.00072 0.00000 -0.00072 1.84122 R64 1.83134 0.00003 -0.00008 0.00000 -0.00008 1.83126 R65 1.84214 0.00005 -0.00085 0.00000 -0.00085 1.84130 R66 2.51647 0.00307 0.00247 0.00000 0.00247 2.51894 R67 2.29696 -0.00030 0.00103 0.00000 0.00103 2.29799 R68 2.72552 0.00065 -0.00010 0.00000 -0.00010 2.72541 R69 2.06249 -0.00003 0.00112 0.00000 0.00112 2.06361 R70 2.05903 -0.00040 0.00117 0.00000 0.00117 2.06020 R71 2.06126 -0.00036 0.00090 0.00000 0.00090 2.06215 A1 2.16134 -0.00025 0.00056 0.00000 0.00059 2.16193 A2 2.08592 -0.00081 -0.00044 0.00000 -0.00043 2.08549 A3 2.03523 0.00106 0.00021 0.00000 0.00022 2.03545 A4 1.94030 0.00081 -0.00271 0.00000 -0.00271 1.93760 A5 1.95217 -0.00015 -0.00012 0.00000 -0.00011 1.95206 A6 1.90363 -0.00312 -0.00216 0.00000 -0.00217 1.90146 A7 1.82721 -0.00088 0.00134 0.00000 0.00134 1.82854 A8 1.91472 -0.00002 0.00238 0.00000 0.00238 1.91710 A9 1.92488 0.00356 0.00149 0.00000 0.00149 1.92636 A10 1.93019 -0.00005 -0.00016 0.00000 -0.00015 1.93004 A11 1.85866 0.00026 -0.00132 0.00000 -0.00133 1.85733 A12 1.97924 -0.00027 -0.00075 0.00000 -0.00075 1.97849 A13 1.87754 -0.00023 0.00128 0.00000 0.00128 1.87882 A14 1.86961 0.00014 0.00001 0.00000 0.00001 1.86962 A15 1.94685 0.00015 0.00106 0.00000 0.00107 1.94792 A16 1.91299 -0.00027 -0.00161 0.00000 -0.00160 1.91138 A17 1.87348 -0.00001 0.00025 0.00000 0.00025 1.87373 A18 1.93601 0.00032 0.00055 0.00000 0.00055 1.93656 A19 1.91444 0.00042 0.00002 0.00000 0.00002 1.91446 A20 1.90985 -0.00037 0.00014 0.00000 0.00013 1.90998 A21 1.91677 -0.00007 0.00064 0.00000 0.00064 1.91742 A22 2.12458 0.00031 -0.00163 0.00000 -0.00162 2.12295 A23 2.07202 -0.00009 0.00182 0.00000 0.00182 2.07384 A24 2.08658 -0.00022 -0.00019 0.00000 -0.00019 2.08639 A25 2.06764 -0.00008 0.00226 0.00000 0.00228 2.06992 A26 2.05804 0.00005 -0.00161 0.00000 -0.00161 2.05642 A27 1.90557 0.00162 -0.00120 0.00000 -0.00120 1.90437 A28 1.84423 0.00014 0.00006 0.00000 0.00006 1.84429 A29 2.13892 0.00104 -0.00141 0.00000 -0.00141 2.13751 A30 2.08638 -0.00182 -0.00119 0.00000 -0.00119 2.08519 A31 2.05787 0.00077 0.00261 0.00000 0.00262 2.06048 A32 2.22301 0.00143 0.00063 0.00000 0.00063 2.22364 A33 1.94757 0.00049 -0.00075 0.00000 -0.00075 1.94682 A34 1.81556 0.00027 0.00115 0.00000 0.00115 1.81671 A35 1.94211 -0.00007 -0.00055 0.00000 -0.00055 1.94155 A36 1.91713 -0.00021 0.00088 0.00000 0.00088 1.91802 A37 1.92217 -0.00016 -0.00018 0.00000 -0.00018 1.92199 A38 1.91665 -0.00031 -0.00046 0.00000 -0.00046 1.91618 A39 1.85354 0.00090 0.00325 0.00000 0.00325 1.85679 A40 1.95363 0.00128 0.00219 0.00000 0.00222 1.95585 A41 1.98734 -0.00259 -0.01049 0.00000 -0.01051 1.97683 A42 1.90790 -0.00172 -0.00046 0.00000 -0.00046 1.90744 A43 1.89911 0.00150 0.00114 0.00000 0.00114 1.90025 A44 1.86132 0.00060 0.00448 0.00000 0.00446 1.86578 A45 1.89496 0.00200 0.00427 0.00000 0.00426 1.89923 A46 1.95499 0.00145 0.00141 0.00000 0.00145 1.95644 A47 2.01057 -0.00465 -0.00312 0.00000 -0.00314 2.00743 A48 1.90803 -0.00135 -0.00546 0.00000 -0.00547 1.90256 A49 1.80200 0.00318 -0.00276 0.00000 -0.00276 1.79924 A50 1.88566 -0.00046 0.00500 0.00000 0.00498 1.89063 A51 1.93172 0.00010 0.00791 0.00000 0.00795 1.93967 A52 1.88705 0.00030 -0.00304 0.00000 -0.00304 1.88400 A53 1.96142 -0.00299 -0.00882 0.00000 -0.00881 1.95262 A54 1.85646 0.00079 0.00109 0.00000 0.00107 1.85753 A55 1.88183 0.00182 0.00336 0.00000 0.00333 1.88517 A56 1.94285 0.00019 0.00013 0.00000 0.00015 1.94300 A57 1.94517 -0.00129 0.00067 0.00000 0.00073 1.94590 A58 1.83854 0.00028 0.00024 0.00000 0.00024 1.83877 A59 1.96459 -0.00028 0.00072 0.00000 0.00069 1.96527 A60 1.90344 -0.00004 -0.00008 0.00000 -0.00010 1.90334 A61 1.93310 0.00151 0.00000 0.00000 -0.00001 1.93309 A62 1.87436 -0.00020 -0.00167 0.00000 -0.00166 1.87270 A63 1.95000 -0.00227 -0.00588 0.00000 -0.00586 1.94414 A64 1.87153 0.00233 0.00517 0.00000 0.00515 1.87668 A65 1.92207 -0.00041 -0.00057 0.00000 -0.00055 1.92152 A66 1.88099 -0.00051 0.00487 0.00000 0.00490 1.88589 A67 1.92227 -0.00020 -0.00443 0.00000 -0.00444 1.91782 A68 1.91572 0.00119 0.00125 0.00000 0.00123 1.91696 A69 2.01874 -0.00010 0.00617 0.00000 0.00621 2.02495 A70 2.09787 -0.01593 0.00057 0.00000 0.00057 2.09844 A71 1.85464 0.00200 0.00002 0.00000 0.00002 1.85466 A72 1.84943 0.00016 0.00258 0.00000 0.00258 1.85201 A73 2.07166 0.00164 0.00630 0.00000 0.00636 2.07802 A74 2.14166 -0.00243 -0.00383 0.00000 -0.00377 2.13789 A75 2.06845 0.00091 -0.00158 0.00000 -0.00152 2.06693 A76 2.14060 0.00216 0.00710 0.00000 0.00710 2.14770 A77 1.82759 0.00017 0.00110 0.00000 0.00110 1.82869 A78 1.94220 -0.00064 0.00204 0.00000 0.00204 1.94424 A79 1.91900 0.00126 -0.00037 0.00000 -0.00037 1.91863 A80 1.89989 0.00005 -0.00016 0.00000 -0.00016 1.89973 A81 1.91530 -0.00038 -0.00035 0.00000 -0.00035 1.91494 A82 1.95541 -0.00044 -0.00207 0.00000 -0.00207 1.95334 A83 1.85820 -0.00052 0.00034 0.00000 0.00034 1.85854 A84 1.96471 -0.00041 -0.00192 0.00000 -0.00191 1.96279 A85 1.94828 -0.00167 -0.00101 0.00000 -0.00101 1.94726 A86 1.91181 0.00029 0.00315 0.00000 0.00314 1.91495 A87 1.80606 0.00019 0.00179 0.00000 0.00179 1.80785 A88 1.96453 0.00207 -0.00175 0.00000 -0.00175 1.96278 A89 1.92168 -0.00019 0.00013 0.00000 0.00013 1.92181 A90 1.94186 0.00045 0.00342 0.00000 0.00342 1.94528 A91 1.94328 -0.00011 -0.00049 0.00000 -0.00049 1.94279 A92 1.90355 -0.00063 -0.00423 0.00000 -0.00423 1.89932 A93 1.86070 -0.00016 -0.00184 0.00000 -0.00184 1.85885 A94 1.89048 0.00061 0.00272 0.00000 0.00272 1.89320 A95 1.96929 0.00029 0.00002 0.00000 0.00002 1.96931 A96 1.88524 0.00011 -0.00104 0.00000 -0.00103 1.88420 A97 1.83506 -0.00008 0.00211 0.00000 0.00211 1.83717 A98 1.89006 -0.00002 0.00288 0.00000 0.00287 1.89293 A99 1.94768 -0.00036 -0.00386 0.00000 -0.00386 1.94382 A100 1.93585 0.00008 -0.00012 0.00000 -0.00012 1.93573 A101 1.95825 -0.00096 -0.00047 0.00000 -0.00046 1.95779 A102 1.87659 -0.00038 -0.00329 0.00000 -0.00329 1.87330 A103 1.94495 0.00145 -0.00217 0.00000 -0.00216 1.94278 A104 1.89786 0.00044 -0.00308 0.00000 -0.00307 1.89479 A105 1.93243 -0.00042 0.00822 0.00000 0.00822 1.94064 A106 1.84898 -0.00010 0.00034 0.00000 0.00034 1.84933 A107 1.90729 0.00228 0.00157 0.00000 0.00157 1.90887 A108 1.89375 -0.00244 -0.00017 0.00000 -0.00017 1.89358 A109 1.92658 -0.00032 -0.00077 0.00000 -0.00077 1.92581 A110 1.88022 0.00242 -0.00139 0.00000 -0.00138 1.87883 A111 1.92006 -0.00178 0.00183 0.00000 0.00183 1.92189 A112 1.93502 -0.00007 -0.00108 0.00000 -0.00108 1.93394 A113 2.05656 -0.00026 -0.00225 0.00000 -0.00224 2.05432 A114 1.84195 0.00013 0.00302 0.00000 0.00302 1.84497 A115 1.89466 0.00017 0.00047 0.00000 0.00047 1.89512 A116 1.83819 -0.00026 0.00463 0.00000 0.00463 1.84282 A117 2.15598 0.00119 -0.00025 0.00000 -0.00024 2.15573 A118 2.04268 -0.00103 0.00024 0.00000 0.00024 2.04292 A119 2.08453 -0.00016 0.00000 0.00000 0.00000 2.08453 A120 2.18346 0.00263 0.00157 0.00000 0.00157 2.18503 A121 1.81939 0.00022 0.00129 0.00000 0.00129 1.82068 A122 1.93956 0.00033 -0.00058 0.00000 -0.00058 1.93898 A123 1.92722 0.00036 0.00021 0.00000 0.00021 1.92743 A124 1.92376 -0.00030 0.00074 0.00000 0.00074 1.92450 A125 1.93015 -0.00024 -0.00114 0.00000 -0.00114 1.92901 A126 1.92174 -0.00034 -0.00044 0.00000 -0.00044 1.92130 D1 -0.02417 0.00074 0.00594 0.00000 0.00594 -0.01823 D2 3.11309 0.00041 0.00827 0.00000 0.00828 3.12136 D3 -3.12437 0.00066 -0.00752 0.00000 -0.00752 -3.13188 D4 0.01289 0.00034 -0.00518 0.00000 -0.00518 0.00771 D5 0.12871 -0.00078 -0.01698 0.00000 -0.01698 0.11173 D6 -3.05317 -0.00074 -0.00389 0.00000 -0.00389 -3.05706 D7 -3.01353 -0.00101 -0.00970 0.00000 -0.00969 -3.02322 D8 0.13572 -0.00043 -0.01324 0.00000 -0.01324 0.12248 D9 0.16652 -0.00106 -0.02220 0.00000 -0.02220 0.14431 D10 -2.96742 -0.00048 -0.02575 0.00000 -0.02575 -2.99316 D11 2.99963 -0.00007 -0.00247 0.00000 -0.00247 2.99717 D12 0.96470 0.00009 -0.00316 0.00000 -0.00315 0.96154 D13 -1.18307 -0.00011 -0.00308 0.00000 -0.00308 -1.18615 D14 0.96394 0.00060 -0.00233 0.00000 -0.00233 0.96161 D15 -1.07099 0.00076 -0.00302 0.00000 -0.00302 -1.07401 D16 3.06443 0.00056 -0.00295 0.00000 -0.00295 3.06148 D17 -1.17004 -0.00163 -0.00264 0.00000 -0.00264 -1.17267 D18 3.07822 -0.00148 -0.00333 0.00000 -0.00333 3.07489 D19 0.93045 -0.00168 -0.00325 0.00000 -0.00326 0.92719 D20 -0.60021 0.00010 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0.00617 0.00000 0.00617 0.40423 D39 -2.73917 0.00022 0.00381 0.00000 0.00382 -2.73535 D40 -1.65473 -0.00019 0.00681 0.00000 0.00681 -1.64792 D41 1.49124 0.00014 0.00445 0.00000 0.00445 1.49569 D42 2.52467 -0.00013 0.00592 0.00000 0.00592 2.53059 D43 -0.61255 0.00020 0.00356 0.00000 0.00356 -0.60899 D44 -0.93192 -0.00020 -0.00653 0.00000 -0.00652 -0.93845 D45 -3.04464 0.00019 -0.00496 0.00000 -0.00496 -3.04960 D46 1.13618 -0.00005 -0.00548 0.00000 -0.00548 1.13071 D47 2.01061 -0.00424 -0.01876 0.00000 -0.01878 1.99184 D48 -2.21519 -0.00471 -0.01299 0.00000 -0.01297 -2.22816 D49 -0.13150 -0.00212 -0.00871 0.00000 -0.00871 -0.14021 D50 0.15385 -0.00033 -0.02006 0.00000 -0.02006 0.13379 D51 -2.99529 -0.00091 -0.01658 0.00000 -0.01658 -3.01187 D52 0.93629 -0.00033 0.00880 0.00000 0.00880 0.94509 D53 3.00217 -0.00018 0.01014 0.00000 0.01014 3.01231 D54 -1.21841 -0.00044 0.00999 0.00000 0.00999 -1.20843 D55 2.97941 0.00105 0.01902 0.00000 0.01904 2.99845 D56 0.92771 -0.00017 0.01310 0.00000 0.01310 0.94080 D57 -1.16177 -0.00119 0.01122 0.00000 0.01122 -1.15055 D58 0.89848 0.00187 0.01630 0.00000 0.01631 0.91478 D59 -1.15323 0.00065 0.01038 0.00000 0.01037 -1.14286 D60 3.04048 -0.00037 0.00850 0.00000 0.00849 3.04897 D61 -1.21432 0.00201 0.01647 0.00000 0.01648 -1.19783 D62 3.01716 0.00079 0.01055 0.00000 0.01054 3.02771 D63 0.92768 -0.00023 0.00867 0.00000 0.00867 0.93635 D64 0.53200 0.00041 -0.01796 0.00000 -0.01795 0.51406 D65 -1.51660 -0.00038 -0.02302 0.00000 -0.02302 -1.53962 D66 2.71621 -0.00159 -0.02660 0.00000 -0.02660 2.68961 D67 -2.70202 -0.00301 -0.05033 0.00000 -0.05032 -2.75233 D68 0.38149 -0.00077 -0.02081 0.00000 -0.02079 0.36070 D69 -0.63852 -0.00246 -0.05198 0.00000 -0.05198 -0.69050 D70 2.44498 -0.00022 -0.02246 0.00000 -0.02246 2.42253 D71 1.41765 -0.00338 -0.04948 0.00000 -0.04949 1.36816 D72 -1.78203 -0.00114 -0.01996 0.00000 -0.01997 -1.80200 D73 1.06342 0.00050 0.01786 0.00000 0.01785 1.08127 D74 -0.96346 -0.00067 0.01396 0.00000 0.01396 -0.94950 D75 -3.11471 0.00085 0.02162 0.00000 0.02163 -3.09308 D76 -1.04529 -0.00007 0.02092 0.00000 0.02091 -1.02439 D77 -3.07217 -0.00124 0.01703 0.00000 0.01701 -3.05515 D78 1.05976 0.00028 0.02468 0.00000 0.02469 1.08445 D79 3.07346 0.00309 0.01543 0.00000 0.01542 3.08887 D80 1.04659 0.00192 0.01153 0.00000 0.01152 1.05811 D81 -1.10467 0.00344 0.01919 0.00000 0.01920 -1.08547 D82 0.55723 0.00071 0.00211 0.00000 0.00213 0.55935 D83 -1.54390 -0.00182 -0.00046 0.00000 -0.00047 -1.54437 D84 2.78994 -0.00464 0.00293 0.00000 0.00293 2.79286 D85 1.37897 -0.00512 -0.05819 0.00000 -0.05817 1.32080 D86 -2.84141 -0.00299 -0.05641 0.00000 -0.05641 -2.89782 D87 -0.82150 -0.00320 -0.06182 0.00000 -0.06184 -0.88334 D88 0.38605 -0.00045 -0.02361 0.00000 -0.02360 0.36245 D89 2.44794 -0.00101 -0.02322 0.00000 -0.02320 2.42474 D90 -1.79809 -0.00122 -0.02470 0.00000 -0.02469 -1.82278 D91 2.43183 0.00041 -0.02241 0.00000 -0.02241 2.40942 D92 -1.78947 -0.00015 -0.02202 0.00000 -0.02201 -1.81148 D93 0.24768 -0.00036 -0.02350 0.00000 -0.02350 0.22418 D94 -1.76573 0.00200 -0.01992 0.00000 -0.01991 -1.78564 D95 0.29616 0.00144 -0.01952 0.00000 -0.01951 0.27665 D96 2.33332 0.00123 -0.02100 0.00000 -0.02100 2.31231 D97 1.45211 -0.00138 0.01056 0.00000 0.01053 1.46264 D98 -2.69751 -0.00192 0.01713 0.00000 0.01715 -2.68036 D99 -0.66757 0.00022 0.02052 0.00000 0.02052 -0.64705 D100 -1.48786 0.00072 0.01523 0.00000 0.01524 -1.47262 D101 0.61395 -0.00097 0.01384 0.00000 0.01387 0.62782 D102 2.70758 -0.00083 0.01213 0.00000 0.01215 2.71972 D103 2.77287 0.00114 0.01460 0.00000 0.01460 2.78746 D104 -1.40851 -0.00054 0.01321 0.00000 0.01322 -1.39529 D105 0.68511 -0.00040 0.01150 0.00000 0.01150 0.69661 D106 0.71373 0.00052 0.01668 0.00000 0.01669 0.73042 D107 2.81554 -0.00117 0.01530 0.00000 0.01531 2.83085 D108 -1.37402 -0.00102 0.01359 0.00000 0.01359 -1.36043 D109 1.56308 -0.00031 -0.01038 0.00000 -0.01037 1.55271 D110 -0.62764 0.00045 -0.01183 0.00000 -0.01185 -0.63948 D111 -2.70442 -0.00024 -0.01072 0.00000 -0.01072 -2.71514 D112 2.13743 -0.00340 0.01340 0.00000 0.01339 2.15082 D113 -2.10005 -0.00062 0.01251 0.00000 0.01252 -2.08753 D114 0.02358 -0.00246 0.01060 0.00000 0.01060 0.03418 D115 0.01032 -0.00268 -0.00192 0.00000 -0.00193 0.00840 D116 -3.07565 -0.00472 -0.03016 0.00000 -0.03015 -3.10580 D117 -2.95276 -0.00029 0.01009 0.00000 0.01009 -2.94266 D118 -0.90300 -0.00045 0.01157 0.00000 0.01157 -0.89143 D119 1.27398 -0.00056 0.01008 0.00000 0.01008 1.28406 D120 3.03126 -0.00010 -0.00278 0.00000 -0.00277 3.02849 D121 0.97703 0.00020 -0.00265 0.00000 -0.00265 0.97439 D122 -1.13412 -0.00016 -0.00156 0.00000 -0.00156 -1.13568 D123 0.93626 0.00012 -0.00574 0.00000 -0.00574 0.93052 D124 -1.11797 0.00042 -0.00562 0.00000 -0.00562 -1.12358 D125 3.05407 0.00006 -0.00453 0.00000 -0.00453 3.04954 D126 -1.29277 -0.00097 -0.00097 0.00000 -0.00096 -1.29373 D127 2.93619 -0.00067 -0.00084 0.00000 -0.00084 2.93535 D128 0.82504 -0.00103 0.00025 0.00000 0.00025 0.82529 D129 0.61520 -0.00108 0.01218 0.00000 0.01218 0.62739 D130 -1.44854 -0.00037 0.01088 0.00000 0.01088 -1.43766 D131 2.83562 -0.00198 0.00775 0.00000 0.00775 2.84337 D132 1.75796 0.00086 0.00669 0.00000 0.00670 1.76466 D133 -1.38599 0.00137 0.01234 0.00000 0.01234 -1.37365 D134 -2.53350 -0.00038 0.00761 0.00000 0.00761 -2.52589 D135 0.60573 0.00013 0.01326 0.00000 0.01326 0.61899 D136 -0.47116 0.00110 0.01156 0.00000 0.01156 -0.45960 D137 2.66808 0.00161 0.01721 0.00000 0.01721 2.68528 D138 1.14142 0.00023 0.00005 0.00000 0.00005 1.14148 D139 -0.94725 0.00001 -0.00285 0.00000 -0.00285 -0.95010 D140 -3.01519 -0.00009 -0.00329 0.00000 -0.00329 -3.01848 D141 -0.97115 0.00085 0.00305 0.00000 0.00304 -0.96811 D142 -3.05983 0.00062 0.00015 0.00000 0.00014 -3.05969 D143 1.15542 0.00053 -0.00030 0.00000 -0.00030 1.15512 D144 -3.08186 -0.00016 -0.00246 0.00000 -0.00246 -3.08432 D145 1.11264 -0.00038 -0.00536 0.00000 -0.00536 1.10729 D146 -0.95529 -0.00048 -0.00580 0.00000 -0.00580 -0.96109 D147 0.42633 -0.00045 -0.01058 0.00000 -0.01057 0.41575 D148 -1.69684 -0.00009 -0.01009 0.00000 -0.01010 -1.70694 D149 2.56774 0.00010 -0.00712 0.00000 -0.00713 2.56061 D150 0.87523 0.00058 0.02325 0.00000 0.02325 0.89849 D151 2.97154 0.00018 0.02198 0.00000 0.02198 2.99352 D152 -1.26532 -0.00032 0.01744 0.00000 0.01744 -1.24788 D153 0.43198 -0.00020 0.00128 0.00000 0.00128 0.43326 D154 2.51796 -0.00048 -0.00489 0.00000 -0.00489 2.51306 D155 -1.74624 -0.00004 -0.00756 0.00000 -0.00757 -1.75381 D156 2.51787 0.00010 0.00193 0.00000 0.00193 2.51980 D157 -1.67934 -0.00018 -0.00424 0.00000 -0.00424 -1.68358 D158 0.33965 0.00026 -0.00691 0.00000 -0.00691 0.33273 D159 -1.62974 -0.00005 0.00123 0.00000 0.00123 -1.62851 D160 0.45624 -0.00033 -0.00494 0.00000 -0.00494 0.45130 D161 2.47522 0.00011 -0.00761 0.00000 -0.00761 2.46761 D162 2.74977 0.00001 0.00227 0.00000 0.00227 2.75204 D163 -1.39285 0.00011 0.00142 0.00000 0.00142 -1.39143 D164 0.71621 -0.00011 0.00237 0.00000 0.00237 0.71857 D165 -1.52910 -0.00249 -0.00247 0.00000 -0.00247 -1.53157 D166 0.53386 0.00022 -0.00146 0.00000 -0.00146 0.53240 D167 2.63563 -0.00047 -0.00073 0.00000 -0.00073 2.63489 D168 2.68059 -0.00172 0.00388 0.00000 0.00388 2.68447 D169 -1.53963 0.00100 0.00489 0.00000 0.00489 -1.53474 D170 0.56213 0.00030 0.00562 0.00000 0.00562 0.56775 D171 0.65602 -0.00162 0.00066 0.00000 0.00066 0.65667 D172 2.71898 0.00110 0.00167 0.00000 0.00167 2.72064 D173 -1.46244 0.00040 0.00239 0.00000 0.00239 -1.46005 D174 1.31748 -0.00042 -0.00429 0.00000 -0.00429 1.31319 D175 -0.87513 0.00006 -0.00828 0.00000 -0.00828 -0.88341 D176 -2.92983 -0.00018 -0.00913 0.00000 -0.00912 -2.93896 D177 -0.16298 0.00092 0.02752 0.00000 0.02752 -0.13546 D178 2.98102 0.00040 0.02175 0.00000 0.02175 3.00276 D179 -2.82817 0.00049 -0.00970 0.00000 -0.00970 -2.83787 D180 -0.75621 0.00043 -0.00837 0.00000 -0.00837 -0.76458 D181 1.38165 0.00047 -0.00918 0.00000 -0.00918 1.37247 Item Value Threshold Converged? Maximum Force 0.015934 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.441607 0.001800 NO RMS Displacement 0.085290 0.001200 NO Predicted change in Energy=-2.313211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:27:06 2014, MaxMem= 1048576000 cpu: 0.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.667856 -0.410933 1.265950 2 6 0 -3.350946 0.198202 -0.667615 3 6 0 -3.578521 1.651873 -0.236576 4 6 0 -3.507568 1.778592 1.285285 5 6 0 -4.357394 0.720488 1.915047 6 1 0 -4.604755 1.911872 -0.546316 7 1 0 -2.451770 1.632566 1.579578 8 1 0 -4.735862 0.867024 2.919518 9 1 0 -3.543195 0.071627 -1.734377 10 8 0 -4.261214 -0.695325 -0.025117 11 8 0 -2.016469 -0.163877 -0.374333 12 8 0 -2.631671 2.548504 -0.772291 13 1 0 -2.430895 2.289805 -1.689958 14 8 0 -3.953877 3.057163 1.709495 15 1 0 -3.425513 3.699821 1.206742 16 6 0 -5.539546 -1.440796 1.942960 17 8 0 -5.779565 -2.652054 1.404121 18 8 0 -6.052482 -1.179555 3.010124 19 6 0 -5.166656 -3.225687 0.236788 20 1 0 -4.076691 -3.220478 0.312314 21 1 0 -5.533448 -4.254851 0.222296 22 1 0 -5.482929 -2.707490 -0.671461 23 6 0 -0.218581 -0.506785 -2.006096 24 6 0 0.817409 -0.336458 0.180700 25 6 0 0.592116 -1.860408 0.238230 26 6 0 -0.811911 -2.241253 -0.314103 27 6 0 -1.384463 -1.128397 -1.221682 28 1 0 0.297067 -1.340399 -2.509132 29 1 0 0.603774 -2.164929 1.294607 30 1 0 -0.652776 -3.144413 -0.912902 31 1 0 -2.116177 -1.555502 -1.917353 32 1 0 0.071063 0.155595 0.815524 33 8 0 0.706102 0.172815 -1.147617 34 8 0 2.046701 0.108539 0.726854 35 8 0 1.567263 -2.568552 -0.514484 36 1 0 2.345082 -2.669555 0.070805 37 8 0 -1.725615 -2.571728 0.708816 38 1 0 -2.152838 -1.736185 0.969995 39 6 0 -0.675215 0.513111 -3.070684 40 8 0 0.131319 0.784389 -4.093968 41 8 0 -1.762281 1.061617 -3.027774 42 6 0 1.421070 0.159825 -4.266918 43 1 0 1.904525 0.734452 -5.057098 44 1 0 2.021608 0.231809 -3.362133 45 1 0 1.292557 -0.879027 -4.590975 46 6 0 3.956218 1.293491 -0.203797 47 6 0 4.440883 1.226279 2.184917 48 6 0 5.090315 -0.116529 1.819822 49 6 0 4.227004 -0.956758 0.841790 50 6 0 3.273404 -0.072452 -0.005624 51 1 0 4.935738 1.089476 -0.658853 52 1 0 5.224493 -0.690662 2.746193 53 1 0 4.913445 -1.477048 0.165132 54 1 0 3.073036 -0.534834 -0.971516 55 1 0 3.516402 1.056660 2.751710 56 8 0 4.132170 1.993278 1.016739 57 8 0 5.269571 1.981670 2.999999 58 1 0 6.131627 2.009138 2.546761 59 8 0 6.354023 0.221395 1.241099 60 1 0 6.942735 -0.544687 1.316017 61 8 0 3.506784 -1.977998 1.531708 62 1 0 2.776175 -1.521287 1.986709 63 6 0 3.233692 2.137609 -1.265688 64 8 0 2.393778 3.129761 -0.970768 65 8 0 3.452316 1.866102 -2.430700 66 6 0 1.919808 3.451832 0.352727 67 1 0 1.041210 4.076975 0.180227 68 1 0 1.640779 2.550941 0.899627 69 1 0 2.680581 4.005298 0.905643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1482481 0.0568641 0.0544352 Leave Link 202 at Wed Mar 26 16:27:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5304.6109221695 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:27:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.12D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 623 623 623 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:27:08 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:27:08 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.001113 0.010765 -0.000609 Rot= 1.000000 -0.000435 0.000249 0.000028 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.002511 -0.020659 0.000974 Rot= 0.999999 0.000866 -0.000527 -0.000053 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.40D-01 Max alpha theta= 3.047 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 16:27:10 2014, MaxMem= 1048576000 cpu: 15.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16462288903 DIIS: error= 7.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16462288903 IErMin= 1 ErrMin= 7.48D-05 ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 19.324 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.40D-03 OVMax= 7.21D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.90D-05 CP: 1.00D+00 E= -2172.16460718983 Delta-E= 0.000015699201 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16462288903 IErMin= 1 ErrMin= 7.48D-05 ErrMax= 9.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-06 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D+00 0.604D+00 Coeff: 0.396D+00 0.604D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=5.25D-04 DE= 1.57D-05 OVMax= 6.29D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2172.16456730666 Delta-E= 0.000039883167 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16456730666 IErMin= 1 ErrMin= 6.55D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-06 BMatP= 9.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=5.25D-04 DE= 3.99D-05 OVMax= 8.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -2172.16456452528 Delta-E= 0.000002781386 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16456730666 IErMin= 1 ErrMin= 6.55D-05 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 9.26D-06 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: 0.567D+00 0.433D+00 Coeff-En: 0.586D+00 0.414D+00 Coeff: 0.577D+00 0.423D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=7.14D-04 DE= 2.78D-06 OVMax= 6.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.61D-06 CP: 1.00D+00 9.56D-01 E= -2172.16457438155 Delta-E= -0.000009856270 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16457438155 IErMin= 3 ErrMin= 3.90D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 9.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-01 0.213D+00 0.749D+00 Coeff: 0.377D-01 0.213D+00 0.749D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.58D-04 DE=-9.86D-06 OVMax= 3.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 9.74D-01 7.64D-01 E= -2172.16457487286 Delta-E= -0.000000491313 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16457487286 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.126D+00 0.529D+00 0.351D+00 Coeff: -0.587D-02 0.126D+00 0.529D+00 0.351D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=9.02D-05 DE=-4.91D-07 OVMax= 1.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 9.74D-01 7.98D-01 3.58D-01 E= -2172.16457519368 Delta-E= -0.000000320815 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16457519368 IErMin= 5 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.537D-01 0.227D+00 0.154D+00 0.567D+00 Coeff: -0.279D-02 0.537D-01 0.227D+00 0.154D+00 0.567D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=3.48D-06 DE=-3.21D-07 OVMax= 2.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 9.74D-01 7.99D-01 3.65D-01 8.56D-01 E= -2172.16457519421 Delta-E= -0.000000000532 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16457519421 IErMin= 6 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 5.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03 0.562D-02 0.242D-01 0.182D-01 0.297D+00 0.656D+00 Coeff: -0.403D-03 0.562D-02 0.242D-01 0.182D-01 0.297D+00 0.656D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.37D-06 DE=-5.32D-10 OVMax= 1.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 9.74D-01 7.99D-01 3.66D-01 9.17D-01 CP: 7.68D-01 E= -2172.16457519432 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16457519432 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-05-0.133D-02-0.536D-02-0.257D-02 0.131D+00 0.394D+00 Coeff-Com: 0.484D+00 Coeff: -0.111D-05-0.133D-02-0.536D-02-0.257D-02 0.131D+00 0.394D+00 Coeff: 0.484D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.74D-09 MaxDP=6.31D-07 DE=-1.09D-10 OVMax= 1.20D-06 SCF Done: E(RB3LYP) = -2172.16457519 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0087 KE= 2.153493595120D+03 PE=-1.569568290727D+04 EE= 6.065413814790D+03 Leave Link 502 at Wed Mar 26 16:29:04 2014, MaxMem= 1048576000 cpu: 915.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:29:05 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:29:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:29:47 2014, MaxMem= 1048576000 cpu: 334.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.12675004D+00-1.60979677D+00-1.11310141D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004079 -0.000183137 0.000641593 2 6 -0.000414706 0.000582686 0.000093162 3 6 -0.000224935 -0.000143848 0.000272090 4 6 0.000426727 -0.000208372 -0.000302642 5 6 -0.000071637 -0.000119792 0.000200948 6 1 0.000434795 0.000286542 0.000446246 7 1 -0.000520791 0.000225468 -0.000253941 8 1 0.000098063 -0.000086013 -0.000382151 9 1 0.000359533 -0.000335235 0.000552309 10 8 -0.001015444 0.000288020 -0.000837563 11 8 0.000682799 -0.000303850 -0.000681223 12 8 -0.000742193 0.000458282 0.000156077 13 1 0.000770671 -0.000063383 -0.000083725 14 8 -0.000080543 0.000010409 0.000291362 15 1 -0.000026856 0.000088169 -0.000116898 16 6 0.000241033 -0.000021201 0.000985317 17 8 -0.001067062 0.000128063 -0.000163979 18 8 0.000345022 0.000199494 -0.000660597 19 6 0.000482028 -0.000349999 -0.000399610 20 1 -0.000632621 -0.000154678 -0.000325352 21 1 0.000338054 0.000386394 -0.000030892 22 1 0.000108393 -0.000550558 0.000415731 23 6 0.000291572 -0.000611080 -0.000926353 24 6 -0.002272182 0.000895089 -0.000274334 25 6 0.000674180 0.000466433 0.001034337 26 6 0.000456301 -0.000434354 -0.000416990 27 6 -0.001051761 0.000167697 -0.000386361 28 1 -0.000195492 0.000487013 0.000835878 29 1 0.000272146 0.000007276 -0.000754029 30 1 -0.000134841 0.000484541 0.000489715 31 1 0.000305291 0.000338599 0.000317475 32 1 0.000273242 -0.000549038 -0.000420379 33 8 0.000582342 -0.000462595 0.000643835 34 8 0.000216792 -0.001272485 0.000303455 35 8 0.001803424 0.000051364 0.001498659 36 1 -0.000083468 0.000300351 -0.000454718 37 8 0.000338306 -0.000212691 0.000528877 38 1 -0.000056525 0.000203126 -0.000120508 39 6 -0.000426802 0.001198476 0.000245073 40 8 0.000249818 0.000044083 0.000219195 41 8 0.000708709 -0.001048890 -0.000164605 42 6 0.000153606 -0.000150440 -0.000232063 43 1 -0.000200976 -0.000422878 0.000224455 44 1 0.000143625 0.000249276 0.000225649 45 1 0.000399770 0.000457468 0.000220813 46 6 -0.000490868 0.000209585 -0.000984674 47 6 0.000368082 0.000432421 0.001577379 48 6 -0.000016874 -0.000131856 -0.000360725 49 6 0.000193126 -0.001033620 0.000754140 50 6 0.000546894 0.000386808 0.000000606 51 1 -0.000573936 -0.000059271 0.000280096 52 1 -0.000289506 -0.000025770 -0.000636775 53 1 -0.000403692 0.000180634 0.000515348 54 1 -0.000141136 0.000196531 0.000077549 55 1 0.000733562 0.000025568 -0.000202273 56 8 0.000644064 -0.000701064 -0.001143390 57 8 -0.000585274 -0.000063972 0.000598804 58 1 0.000116794 -0.000221928 -0.000245090 59 8 0.000205672 0.000420478 0.000178207 60 1 0.000071308 -0.000011586 0.000022357 61 8 -0.000952618 -0.000548963 -0.001913254 62 1 -0.000079410 0.000309666 -0.000094786 63 6 -0.000241159 -0.000814214 -0.002136940 64 8 0.000543358 0.000766806 -0.000029253 65 8 -0.000477294 -0.000278745 0.000994439 66 6 -0.000645658 0.000348931 0.000686679 67 1 0.000190759 -0.000437671 0.000096005 68 1 0.000080256 0.000902071 -0.000232723 69 1 -0.000729777 -0.000170639 -0.000255066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272182 RMS 0.000565215 Leave Link 716 at Wed Mar 26 16:29:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009470404 RMS 0.000877868 Search for a local minimum. Step number 14 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87787D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 11 10 13 12 14 ITU= 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00307 0.00465 0.00581 0.00606 Eigenvalues --- 0.00687 0.00703 0.00875 0.00996 0.01016 Eigenvalues --- 0.01017 0.01042 0.01114 0.01276 0.01336 Eigenvalues --- 0.01364 0.01387 0.01403 0.01438 0.01450 Eigenvalues --- 0.01476 0.01514 0.01538 0.01560 0.01586 Eigenvalues --- 0.01705 0.01791 0.02063 0.02186 0.02247 Eigenvalues --- 0.02278 0.02653 0.02899 0.03112 0.03227 Eigenvalues --- 0.03500 0.03944 0.04177 0.04350 0.04445 Eigenvalues --- 0.04502 0.04550 0.04703 0.04778 0.04866 Eigenvalues --- 0.05057 0.05089 0.05128 0.05234 0.05349 Eigenvalues --- 0.05632 0.05644 0.05841 0.05929 0.06138 Eigenvalues --- 0.06269 0.06472 0.06531 0.06721 0.06796 Eigenvalues --- 0.06900 0.06955 0.07045 0.07171 0.07425 Eigenvalues --- 0.07583 0.07822 0.07944 0.08658 0.09496 Eigenvalues --- 0.09554 0.09887 0.10057 0.10085 0.10171 Eigenvalues --- 0.10503 0.10809 0.10829 0.10834 0.11260 Eigenvalues --- 0.12355 0.13203 0.13520 0.14737 0.15547 Eigenvalues --- 0.15725 0.15852 0.15954 0.15984 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16030 Eigenvalues --- 0.16084 0.16189 0.16380 0.16923 0.17640 Eigenvalues --- 0.18273 0.18606 0.18806 0.18999 0.19089 Eigenvalues --- 0.19675 0.20017 0.20155 0.20244 0.21855 Eigenvalues --- 0.22408 0.22965 0.23912 0.24677 0.24973 Eigenvalues --- 0.24995 0.24999 0.25000 0.25243 0.25663 Eigenvalues --- 0.25791 0.26035 0.26669 0.27374 0.27690 Eigenvalues --- 0.27807 0.27915 0.28128 0.28295 0.28640 Eigenvalues --- 0.30105 0.30191 0.30325 0.30369 0.30524 Eigenvalues --- 0.30603 0.30718 0.30775 0.30885 0.30923 Eigenvalues --- 0.30952 0.31038 0.31195 0.31236 0.31440 Eigenvalues --- 0.31554 0.31591 0.31654 0.31677 0.31753 Eigenvalues --- 0.31830 0.31846 0.31865 0.32375 0.32686 Eigenvalues --- 0.33354 0.33560 0.37603 0.37850 0.39304 Eigenvalues --- 0.39467 0.40270 0.40505 0.40733 0.41044 Eigenvalues --- 0.41229 0.41839 0.42024 0.42073 0.42674 Eigenvalues --- 0.42879 0.42987 0.43262 0.43603 0.44340 Eigenvalues --- 0.44528 0.46029 0.46392 0.49732 0.52596 Eigenvalues --- 0.53448 0.53514 0.53581 0.53633 0.53740 Eigenvalues --- 0.53874 0.53951 0.54402 0.55505 0.56737 Eigenvalues --- 0.63044 0.73720 0.81437 0.86406 0.88784 Eigenvalues --- 0.89557 RFO step: Lambda=-1.43864069D-03 EMin= 2.59551001D-03 Quartic linear search produced a step of 0.01311. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.08737993 RMS(Int)= 0.00096456 Iteration 2 RMS(Cart)= 0.00230149 RMS(Int)= 0.00002540 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002540 ITry= 1 IFail=0 DXMaxC= 3.22D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53380 -0.00014 0.00000 -0.00004 -0.00003 2.53377 R2 2.61377 0.00015 0.00000 -0.00005 -0.00005 2.61372 R3 2.85267 0.00026 0.00001 -0.00125 -0.00124 2.85143 R4 2.89735 0.00062 0.00000 -0.00086 -0.00087 2.89649 R5 2.06228 -0.00056 -0.00002 -0.00586 -0.00588 2.05640 R6 2.69892 0.00066 0.00000 0.00197 0.00197 2.70089 R7 2.67110 0.00116 0.00000 0.00131 0.00131 2.67241 R8 2.88896 -0.00036 0.00000 -0.00112 -0.00112 2.88784 R9 2.08444 -0.00046 0.00000 -0.00236 -0.00236 2.08208 R10 2.66409 0.00025 0.00000 0.00090 0.00090 2.66499 R11 2.82727 0.00012 0.00000 0.00155 0.00157 2.82883 R12 2.08953 -0.00059 -0.00001 -0.00316 -0.00317 2.08636 R13 2.68174 0.00018 0.00000 0.00068 0.00069 2.68243 R14 2.04726 -0.00040 -0.00001 -0.00238 -0.00239 2.04487 R15 2.70418 0.00025 0.00000 -0.00089 -0.00089 2.70329 R16 1.84125 0.00025 0.00000 0.00088 0.00088 1.84213 R17 1.83696 0.00011 0.00000 0.00038 0.00038 1.83734 R18 2.54595 0.00082 -0.00001 -0.00120 -0.00121 2.54473 R19 2.29132 -0.00068 -0.00001 -0.00190 -0.00190 2.28941 R20 2.71712 0.00067 0.00000 0.00137 0.00137 2.71849 R21 2.06470 -0.00066 -0.00001 -0.00262 -0.00263 2.06207 R22 2.06484 -0.00048 -0.00001 -0.00330 -0.00331 2.06154 R23 2.06445 -0.00063 -0.00001 -0.00312 -0.00313 2.06132 R24 2.90366 0.00059 0.00002 0.00289 0.00292 2.90658 R25 2.08200 -0.00084 -0.00001 -0.00430 -0.00432 2.07769 R26 2.70824 -0.00174 -0.00002 -0.00332 -0.00332 2.70492 R27 2.91658 -0.00059 0.00000 -0.00103 -0.00103 2.91556 R28 2.91318 -0.00191 -0.00001 -0.00362 -0.00361 2.90957 R29 2.07194 -0.00068 -0.00001 -0.00412 -0.00413 2.06781 R30 2.69654 -0.00237 -0.00002 -0.00514 -0.00514 2.69140 R31 2.67746 -0.00282 0.00001 0.00166 0.00166 2.67912 R32 2.94058 0.00062 0.00000 0.00178 0.00174 2.94232 R33 2.07767 -0.00072 0.00000 -0.00257 -0.00257 2.07510 R34 2.68511 0.00045 -0.00001 -0.00118 -0.00119 2.68393 R35 2.92142 0.00175 0.00001 0.00390 0.00387 2.92530 R36 2.06973 -0.00069 -0.00001 -0.00432 -0.00433 2.06540 R37 2.66608 0.00012 0.00000 -0.00019 -0.00019 2.66589 R38 2.07163 -0.00054 -0.00001 -0.00321 -0.00322 2.06841 R39 2.72152 -0.00035 0.00002 0.00304 0.00306 2.72458 R40 1.84939 -0.00037 0.00000 0.00133 0.00134 1.85073 R41 1.84078 0.00017 0.00000 0.00063 0.00063 1.84141 R42 2.51497 -0.00002 -0.00002 -0.00252 -0.00254 2.51243 R43 2.30238 -0.00111 0.00000 -0.00127 -0.00127 2.30110 R44 2.72766 0.00033 0.00000 0.00093 0.00093 2.72859 R45 2.05998 -0.00047 -0.00001 -0.00325 -0.00326 2.05672 R46 2.05665 0.00028 0.00000 -0.00126 -0.00125 2.05539 R47 2.07073 -0.00055 -0.00001 -0.00254 -0.00255 2.06818 R48 2.91000 -0.00095 -0.00001 -0.00446 -0.00447 2.90553 R49 2.07712 -0.00062 -0.00001 -0.00346 -0.00347 2.07365 R50 2.67940 -0.00002 -0.00001 -0.00223 -0.00226 2.67714 R51 2.90440 0.00136 0.00001 0.00137 0.00138 2.90578 R52 2.90194 0.00043 0.00000 0.00062 0.00062 2.90256 R53 2.07413 -0.00073 -0.00001 -0.00440 -0.00441 2.06972 R54 2.70451 0.00159 0.00001 0.00568 0.00568 2.71019 R55 2.61964 -0.00023 -0.00001 -0.00246 -0.00247 2.61717 R56 2.93233 0.00008 0.00000 0.00085 0.00086 2.93319 R57 2.07508 -0.00056 -0.00001 -0.00351 -0.00352 2.07157 R58 2.70308 0.00026 0.00001 0.00200 0.00201 2.70509 R59 2.93332 -0.00124 -0.00001 -0.00285 -0.00286 2.93045 R60 2.06989 -0.00066 -0.00001 -0.00389 -0.00390 2.06600 R61 2.69750 -0.00027 -0.00001 -0.00196 -0.00197 2.69553 R62 2.05875 -0.00013 0.00000 -0.00198 -0.00198 2.05677 R63 1.84122 0.00021 0.00000 0.00082 0.00083 1.84204 R64 1.83126 0.00006 0.00000 0.00033 0.00033 1.83159 R65 1.84130 0.00016 0.00001 0.00135 0.00136 1.84266 R66 2.51894 0.00145 -0.00002 -0.00132 -0.00134 2.51760 R67 2.29799 -0.00098 -0.00001 -0.00208 -0.00209 2.29591 R68 2.72541 0.00078 0.00000 0.00155 0.00155 2.72696 R69 2.06361 -0.00042 -0.00001 -0.00322 -0.00323 2.06038 R70 2.06020 -0.00088 -0.00001 -0.00346 -0.00347 2.05673 R71 2.06215 -0.00072 -0.00001 -0.00283 -0.00284 2.05932 A1 2.16193 -0.00036 0.00000 -0.00028 -0.00036 2.16157 A2 2.08549 -0.00059 0.00000 0.00146 0.00141 2.08690 A3 2.03545 0.00094 0.00000 -0.00163 -0.00168 2.03377 A4 1.93760 0.00078 0.00002 0.00256 0.00258 1.94018 A5 1.95206 -0.00029 0.00000 0.00121 0.00117 1.95323 A6 1.90146 -0.00078 0.00001 -0.00170 -0.00169 1.89978 A7 1.82854 -0.00056 -0.00001 -0.00216 -0.00215 1.82639 A8 1.91710 -0.00043 -0.00002 -0.00571 -0.00572 1.91138 A9 1.92636 0.00131 -0.00001 0.00576 0.00576 1.93212 A10 1.93004 -0.00010 0.00000 0.00003 -0.00001 1.93003 A11 1.85733 0.00017 0.00001 0.00376 0.00377 1.86111 A12 1.97849 0.00037 0.00001 -0.00273 -0.00272 1.97577 A13 1.87882 -0.00019 -0.00001 -0.00142 -0.00142 1.87740 A14 1.86962 -0.00023 0.00000 0.00138 0.00139 1.87101 A15 1.94792 -0.00006 -0.00001 -0.00103 -0.00104 1.94687 A16 1.91138 -0.00001 0.00001 0.00199 0.00198 1.91336 A17 1.87373 -0.00009 0.00000 -0.00077 -0.00077 1.87295 A18 1.93656 0.00016 0.00000 0.00005 0.00006 1.93661 A19 1.91446 0.00025 0.00000 0.00067 0.00068 1.91513 A20 1.90998 -0.00027 0.00000 -0.00089 -0.00088 1.90910 A21 1.91742 -0.00003 0.00000 -0.00102 -0.00103 1.91639 A22 2.12295 0.00040 0.00001 0.00234 0.00234 2.12529 A23 2.07384 -0.00025 -0.00001 -0.00225 -0.00226 2.07158 A24 2.08639 -0.00015 0.00000 -0.00011 -0.00010 2.08629 A25 2.06992 0.00013 -0.00002 -0.00425 -0.00431 2.06561 A26 2.05642 0.00151 0.00001 0.00001 0.00002 2.05645 A27 1.90437 0.00084 0.00001 0.00419 0.00420 1.90857 A28 1.84429 0.00005 0.00000 0.00065 0.00065 1.84494 A29 2.13751 0.00148 0.00001 -0.00376 -0.00376 2.13375 A30 2.08519 -0.00113 0.00001 0.00087 0.00086 2.08605 A31 2.06048 -0.00035 -0.00002 0.00286 0.00283 2.06331 A32 2.22364 0.00132 0.00000 -0.00578 -0.00578 2.21786 A33 1.94682 0.00045 0.00001 0.00134 0.00135 1.94817 A34 1.81671 0.00003 -0.00001 0.00079 0.00078 1.81749 A35 1.94155 0.00017 0.00000 0.00128 0.00128 1.94283 A36 1.91802 -0.00029 -0.00001 -0.00202 -0.00203 1.91599 A37 1.92199 -0.00015 0.00000 -0.00074 -0.00074 1.92124 A38 1.91618 -0.00022 0.00000 -0.00064 -0.00064 1.91555 A39 1.85679 0.00002 -0.00002 -0.00199 -0.00202 1.85477 A40 1.95585 0.00010 -0.00001 -0.00125 -0.00132 1.95453 A41 1.97683 0.00130 0.00007 0.00694 0.00703 1.98386 A42 1.90744 -0.00029 0.00000 0.00099 0.00099 1.90843 A43 1.90025 -0.00028 -0.00001 0.00352 0.00349 1.90374 A44 1.86578 -0.00089 -0.00003 -0.00798 -0.00795 1.85783 A45 1.89923 0.00023 -0.00003 -0.00138 -0.00139 1.89784 A46 1.95644 0.00140 -0.00001 -0.00046 -0.00058 1.95586 A47 2.00743 -0.00270 0.00002 -0.00613 -0.00613 2.00130 A48 1.90256 0.00024 0.00004 0.00878 0.00882 1.91138 A49 1.79924 0.00246 0.00002 0.00889 0.00892 1.80817 A50 1.89063 -0.00144 -0.00003 -0.00804 -0.00806 1.88257 A51 1.93967 -0.00082 -0.00005 -0.00731 -0.00748 1.93219 A52 1.88400 0.00047 0.00002 0.00182 0.00186 1.88586 A53 1.95262 -0.00082 0.00006 0.00572 0.00582 1.95843 A54 1.85753 0.00054 -0.00001 0.00040 0.00044 1.85798 A55 1.88517 0.00126 -0.00002 -0.00052 -0.00051 1.88466 A56 1.94300 -0.00059 0.00000 -0.00051 -0.00054 1.94246 A57 1.94590 -0.00030 0.00000 0.00155 0.00135 1.94725 A58 1.83877 -0.00013 0.00000 -0.00103 -0.00099 1.83778 A59 1.96527 0.00001 -0.00001 -0.00165 -0.00158 1.96369 A60 1.90334 0.00015 0.00000 -0.00051 -0.00046 1.90288 A61 1.93309 0.00028 0.00000 0.00042 0.00049 1.93358 A62 1.87270 -0.00001 0.00001 0.00115 0.00113 1.87383 A63 1.94414 0.00037 0.00004 0.00068 0.00075 1.94489 A64 1.87668 -0.00024 -0.00004 0.00068 0.00067 1.87735 A65 1.92152 -0.00015 0.00000 -0.00226 -0.00228 1.91924 A66 1.88589 -0.00055 -0.00003 -0.00383 -0.00398 1.88191 A67 1.91782 -0.00005 0.00003 0.00206 0.00213 1.91996 A68 1.91696 0.00063 -0.00001 0.00266 0.00271 1.91966 A69 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0.00341 0.00343 0.45473 D161 2.46761 0.00074 0.00005 0.00822 0.00828 2.47589 D162 2.75204 -0.00008 -0.00002 -0.00439 -0.00441 2.74764 D163 -1.39143 0.00002 -0.00001 -0.00119 -0.00121 -1.39264 D164 0.71857 0.00001 -0.00002 -0.00335 -0.00336 0.71521 D165 -1.53157 -0.00088 0.00002 0.00105 0.00106 -1.53051 D166 0.53240 0.00029 0.00001 0.00469 0.00469 0.53709 D167 2.63489 -0.00013 0.00000 0.00389 0.00388 2.63878 D168 2.68447 -0.00061 -0.00003 -0.00959 -0.00962 2.67486 D169 -1.53474 0.00056 -0.00003 -0.00595 -0.00599 -1.54073 D170 0.56775 0.00014 -0.00004 -0.00675 -0.00679 0.56096 D171 0.65667 0.00036 0.00000 -0.00419 -0.00417 0.65250 D172 2.72064 0.00153 -0.00001 -0.00055 -0.00054 2.72010 D173 -1.46005 0.00111 -0.00002 -0.00135 -0.00135 -1.46140 D174 1.31319 -0.00024 0.00003 0.00027 0.00030 1.31348 D175 -0.88341 -0.00005 0.00006 0.00793 0.00800 -0.87540 D176 -2.93896 0.00044 0.00006 0.00921 0.00926 -2.92970 D177 -0.13546 -0.00024 -0.00019 -0.03555 -0.03576 -0.17122 D178 3.00276 -0.00038 -0.00015 -0.02352 -0.02365 2.97911 D179 -2.83787 0.00032 0.00007 0.01997 0.02004 -2.81783 D180 -0.76458 0.00004 0.00006 0.01785 0.01791 -0.74667 D181 1.37247 0.00040 0.00006 0.01913 0.01919 1.39166 Item Value Threshold Converged? Maximum Force 0.009470 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.322178 0.001800 NO RMS Displacement 0.087235 0.001200 NO Predicted change in Energy=-6.944722D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:29:47 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.728106 -0.387686 1.207895 2 6 0 -3.331230 0.205736 -0.670891 3 6 0 -3.537442 1.662464 -0.241051 4 6 0 -3.524796 1.779961 1.282552 5 6 0 -4.414974 0.732405 1.875073 6 1 0 -4.541195 1.954838 -0.588810 7 1 0 -2.484911 1.617484 1.615984 8 1 0 -4.826026 0.879466 2.865198 9 1 0 -3.479246 0.087595 -1.742485 10 8 0 -4.292970 -0.667492 -0.074832 11 8 0 -2.017242 -0.189857 -0.329064 12 8 0 -2.544178 2.533378 -0.734752 13 1 0 -2.289655 2.256397 -1.634060 14 8 0 -3.967511 3.063529 1.696527 15 1 0 -3.415740 3.701079 1.212373 16 6 0 -5.655379 -1.396358 1.840007 17 8 0 -5.902500 -2.595554 1.279443 18 8 0 -6.213032 -1.124611 2.880643 19 6 0 -5.230308 -3.179829 0.149733 20 1 0 -4.148182 -3.194844 0.289369 21 1 0 -5.611810 -4.201158 0.111725 22 1 0 -5.481429 -2.657860 -0.774573 23 6 0 -0.203608 -0.540279 -1.944042 24 6 0 0.828195 -0.355373 0.237236 25 6 0 0.618509 -1.879823 0.289124 26 6 0 -0.796938 -2.259067 -0.237145 27 6 0 -1.373971 -1.159389 -1.161290 28 1 0 0.320619 -1.377145 -2.427430 29 1 0 0.653250 -2.192466 1.341198 30 1 0 -0.653066 -3.173501 -0.818249 31 1 0 -2.099043 -1.596272 -1.855158 32 1 0 0.087276 0.123599 0.884528 33 8 0 0.705756 0.156729 -1.086086 34 8 0 2.067413 0.089639 0.762842 35 8 0 1.577944 -2.580512 -0.489137 36 1 0 2.383993 -2.650677 0.062691 37 8 0 -1.698062 -2.560328 0.805623 38 1 0 -2.122777 -1.716307 1.043868 39 6 0 -0.645827 0.468968 -3.023967 40 8 0 0.171180 0.708888 -4.045026 41 8 0 -1.731043 1.020801 -3.000313 42 6 0 1.454083 0.061270 -4.185117 43 1 0 1.946947 0.594299 -4.995992 44 1 0 2.050981 0.168997 -3.282274 45 1 0 1.316958 -0.988147 -4.463876 46 6 0 3.906550 1.337613 -0.227737 47 6 0 4.499515 1.228241 2.139689 48 6 0 5.156095 -0.094927 1.718577 49 6 0 4.270281 -0.929391 0.755117 50 6 0 3.265280 -0.045483 -0.028109 51 1 0 4.864400 1.164187 -0.734266 52 1 0 5.330641 -0.689217 2.623046 53 1 0 4.932908 -1.427615 0.042409 54 1 0 3.031677 -0.489115 -0.994147 55 1 0 3.604287 1.030019 2.738725 56 8 0 4.136069 2.013514 0.995971 57 8 0 5.347848 1.980276 2.935209 58 1 0 6.195798 2.006544 2.455144 59 8 0 6.394488 0.282141 1.107580 60 1 0 7.000504 -0.473322 1.145528 61 8 0 3.583560 -1.971854 1.445293 62 1 0 2.863743 -1.526267 1.929151 63 6 0 3.116993 2.187856 -1.236760 64 8 0 2.282101 3.163097 -0.880717 65 8 0 3.287761 1.943265 -2.414510 66 6 0 1.844534 3.430537 0.468130 67 1 0 0.948175 4.038954 0.345098 68 1 0 1.602097 2.508583 0.993281 69 1 0 2.608950 3.982080 1.014946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1520203 0.0562437 0.0544535 Leave Link 202 at Wed Mar 26 16:29:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5312.3764210453 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:29:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.98D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 623 623 623 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:29:49 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:29:49 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.014480 0.007594 -0.005696 Rot= 1.000000 0.000475 0.000721 -0.000056 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10838743878 Leave Link 401 at Wed Mar 26 16:29:52 2014, MaxMem= 1048576000 cpu: 27.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.14381674587 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.14381674587 IErMin= 1 ErrMin= 2.22D-03 ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.337 Goal= None Shift= 0.000 GapD= 1.337 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.76D-04 MaxDP=1.22D-02 OVMax= 1.59D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.76D-04 CP: 1.00D+00 E= -2172.16458620791 Delta-E= -0.020769462044 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16458620791 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: -0.546D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.544D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=3.53D-03 DE=-2.08D-02 OVMax= 5.10D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.60D-05 CP: 9.99D-01 1.07D+00 E= -2172.16457686281 Delta-E= 0.000009345100 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16458620791 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 2.22D-04 IDIUse=3 WtCom= 3.39D-01 WtEn= 6.61D-01 Coeff-Com: -0.473D-01 0.641D+00 0.406D+00 Coeff-En: 0.000D+00 0.510D+00 0.490D+00 Coeff: -0.160D-01 0.555D+00 0.461D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=2.93D-03 DE= 9.35D-06 OVMax= 5.14D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 1.09D+00 3.66D-01 E= -2172.16485640352 Delta-E= -0.000279540712 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16485640352 IErMin= 4 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.164D-01 0.185D+00 0.282D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.105D+00 0.895D+00 Coeff: -0.164D-01 0.185D+00 0.281D+00 0.551D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=7.84D-04 DE=-2.80D-04 OVMax= 2.35D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.39D-06 CP: 1.00D+00 1.09D+00 4.89D-01 6.60D-01 E= -2172.16489065730 Delta-E= -0.000034253776 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16489065730 IErMin= 5 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.440D-01 0.135D+00 0.359D+00 0.467D+00 Coeff: -0.498D-02 0.440D-01 0.135D+00 0.359D+00 0.467D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=2.63D-04 DE=-3.43D-05 OVMax= 6.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.16482560770 Delta-E= 0.000065049596 Rises=F Damp=F DIIS: error= 6.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16482560770 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 5.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=2.63D-04 DE= 6.50D-05 OVMax= 3.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -2172.16482970209 Delta-E= -0.000004094384 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16482970209 IErMin= 2 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 5.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D+00 0.779D+00 Coeff: 0.221D+00 0.779D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=2.74D-04 DE=-4.09D-06 OVMax= 4.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 9.99D-01 E= -2172.16482859901 Delta-E= 0.000001103072 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16482970209 IErMin= 2 ErrMin= 3.37D-05 ErrMax= 5.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.599D+00 0.404D+00 Coeff: -0.255D-02 0.599D+00 0.404D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=1.90D-04 DE= 1.10D-06 OVMax= 3.20D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.63D-07 CP: 1.00D+00 1.01D+00 4.01D-01 E= -2172.16483060947 Delta-E= -0.000002010453 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16483060947 IErMin= 4 ErrMin= 3.71D-06 ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-02 0.351D+00 0.246D+00 0.408D+00 Coeff: -0.538D-02 0.351D+00 0.246D+00 0.408D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=2.11D-05 DE=-2.01D-06 OVMax= 2.41D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.01D+00 4.09D-01 5.47D-01 E= -2172.16483063324 Delta-E= -0.000000023776 Rises=F Damp=F DIIS: error= 7.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16483063324 IErMin= 5 ErrMin= 7.56D-07 ErrMax= 7.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-10 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.135D+00 0.960D-01 0.202D+00 0.569D+00 Coeff: -0.242D-02 0.135D+00 0.960D-01 0.202D+00 0.569D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=3.18D-06 DE=-2.38D-08 OVMax= 7.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 1.01D+00 4.10D-01 5.55D-01 8.03D-01 E= -2172.16483063361 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16483063361 IErMin= 6 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-11 BMatP= 8.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-03 0.227D-01 0.165D-01 0.491D-01 0.283D+00 0.629D+00 Coeff: -0.522D-03 0.227D-01 0.165D-01 0.491D-01 0.283D+00 0.629D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=2.04D-06 DE=-3.69D-10 OVMax= 4.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.01D+00 4.10D-01 5.63D-01 8.61D-01 CP: 8.05D-01 E= -2172.16483063382 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16483063382 IErMin= 7 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 9.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04-0.368D-02-0.238D-02 0.450D-02 0.109D+00 0.413D+00 Coeff-Com: 0.479D+00 Coeff: -0.124D-04-0.368D-02-0.238D-02 0.450D-02 0.109D+00 0.413D+00 Coeff: 0.479D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.32D-09 MaxDP=9.07D-07 DE=-2.03D-10 OVMax= 1.92D-06 SCF Done: E(RB3LYP) = -2172.16483063 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0086 KE= 2.153573931907D+03 PE=-1.571118405633D+04 EE= 6.073068872743D+03 Leave Link 502 at Wed Mar 26 16:32:06 2014, MaxMem= 1048576000 cpu: 1067.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:32:07 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:32:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:32:49 2014, MaxMem= 1048576000 cpu: 336.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.33268069D+00-1.68039460D+00-1.08971850D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301151 0.000425705 -0.000265443 2 6 -0.001497783 -0.000340157 0.000652522 3 6 0.000583010 -0.000498502 -0.000040474 4 6 -0.000125694 -0.000281005 -0.000013303 5 6 0.000173066 -0.000169875 -0.000558817 6 1 -0.000166735 0.000128656 -0.000010524 7 1 0.000363206 -0.000046202 0.000064399 8 1 -0.000038240 0.000141022 0.000564833 9 1 -0.000473433 -0.000148397 -0.000822037 10 8 0.000879529 0.001157929 -0.000205948 11 8 0.001092992 -0.000521275 0.000602902 12 8 -0.000003985 0.000969495 0.000537815 13 1 -0.000611521 -0.000099248 -0.000028809 14 8 -0.000155982 0.000221655 0.000182644 15 1 -0.000005478 -0.000090602 0.000071915 16 6 0.000787293 0.000775039 -0.000148946 17 8 -0.000668146 -0.000870925 -0.001003661 18 8 -0.000204899 0.000029519 0.000810853 19 6 -0.000155532 -0.000294383 0.000550275 20 1 0.000650181 0.000152453 0.000098283 21 1 -0.000092198 -0.000746811 0.000132209 22 1 -0.000206928 0.000016201 -0.000222344 23 6 -0.001442378 0.000157375 -0.000537761 24 6 0.000936495 -0.000761219 -0.001499172 25 6 -0.000936707 -0.000092663 0.000096855 26 6 0.000267203 0.000104952 0.000662022 27 6 -0.000031102 0.001374580 -0.000164938 28 1 0.000209280 -0.000180084 0.000218705 29 1 0.000121992 -0.000124450 0.000227202 30 1 0.000076344 -0.000722414 -0.000427295 31 1 -0.000159067 -0.000387994 -0.000401391 32 1 -0.000531636 0.000837581 0.000237639 33 8 -0.000828656 -0.000072640 0.001384654 34 8 0.001276169 -0.000579361 0.000330797 35 8 0.001565246 0.000780843 0.000698182 36 1 -0.000325390 -0.000007491 -0.000358414 37 8 -0.000268057 0.000220518 0.000209497 38 1 -0.000397903 0.000030796 -0.000029160 39 6 0.000169011 -0.002632560 -0.000338680 40 8 0.000705792 0.000309697 -0.000286244 41 8 0.000462108 0.001157122 -0.000273573 42 6 -0.000058040 0.000490152 -0.000328766 43 1 0.000197115 0.000287950 -0.000654277 44 1 0.000057141 0.000182948 0.000291745 45 1 0.000084933 -0.000253967 0.000010504 46 6 -0.000423446 -0.000024406 -0.000330570 47 6 0.000754349 0.000259028 -0.000703531 48 6 0.000201234 -0.000050436 -0.000409978 49 6 -0.000984494 0.000081633 0.000868470 50 6 0.000568655 0.001204751 0.000282543 51 1 0.000537445 -0.000382095 -0.000596551 52 1 0.000234878 -0.000474648 0.000530553 53 1 0.000719779 0.000107164 -0.000367721 54 1 -0.000244861 -0.000404152 -0.000130621 55 1 -0.000915534 0.000194583 0.000010515 56 8 -0.000375720 0.000150798 0.000833739 57 8 0.000107579 -0.000479263 0.000133933 58 1 0.000216858 0.000487992 0.000111061 59 8 -0.000637816 -0.000564808 -0.000129575 60 1 -0.000020440 0.000087405 -0.000014994 61 8 -0.000136370 -0.000807589 0.000294470 62 1 -0.000048454 -0.000298306 0.000114314 63 6 0.000706523 -0.000462394 -0.000044700 64 8 -0.000246157 0.000877960 0.000180986 65 8 -0.000447516 -0.000041015 -0.000504946 66 6 -0.000037887 0.000413239 -0.000361116 67 1 -0.000706349 0.000219813 -0.000142085 68 1 0.000064851 -0.000439586 0.000269110 69 1 0.000141424 0.000314368 0.000090219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632560 RMS 0.000550444 Leave Link 716 at Wed Mar 26 16:32:49 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731229 RMS 0.000646261 Search for a local minimum. Step number 15 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64626D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 12 14 15 DE= -2.55D-04 DEPred=-6.94D-04 R= 3.68D-01 Trust test= 3.68D-01 RLast= 2.52D-01 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00288 0.00323 0.00440 0.00587 0.00611 Eigenvalues --- 0.00683 0.00721 0.00897 0.00996 0.01010 Eigenvalues --- 0.01017 0.01081 0.01142 0.01268 0.01334 Eigenvalues --- 0.01378 0.01386 0.01431 0.01450 0.01476 Eigenvalues --- 0.01509 0.01530 0.01556 0.01584 0.01702 Eigenvalues --- 0.01787 0.01918 0.02079 0.02176 0.02267 Eigenvalues --- 0.02363 0.02667 0.02924 0.03201 0.03251 Eigenvalues --- 0.03529 0.04032 0.04175 0.04369 0.04440 Eigenvalues --- 0.04512 0.04620 0.04689 0.04773 0.04896 Eigenvalues --- 0.05059 0.05090 0.05124 0.05229 0.05369 Eigenvalues --- 0.05623 0.05674 0.05921 0.05930 0.06141 Eigenvalues --- 0.06256 0.06470 0.06643 0.06725 0.06789 Eigenvalues --- 0.06854 0.07006 0.07057 0.07181 0.07538 Eigenvalues --- 0.07593 0.07927 0.08302 0.08779 0.09427 Eigenvalues --- 0.09522 0.09875 0.10050 0.10072 0.10159 Eigenvalues --- 0.10482 0.10801 0.10821 0.10832 0.11198 Eigenvalues --- 0.12895 0.13412 0.13591 0.14613 0.15528 Eigenvalues --- 0.15611 0.15829 0.15959 0.15981 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16015 0.16028 Eigenvalues --- 0.16113 0.16197 0.16490 0.17121 0.17547 Eigenvalues --- 0.18016 0.18537 0.18789 0.19007 0.19225 Eigenvalues --- 0.19676 0.20030 0.20138 0.20293 0.21731 Eigenvalues --- 0.22373 0.23733 0.24025 0.24938 0.24976 Eigenvalues --- 0.24987 0.24999 0.25180 0.25609 0.25756 Eigenvalues --- 0.25936 0.26333 0.26646 0.27379 0.27759 Eigenvalues --- 0.27825 0.27988 0.28215 0.28297 0.29275 Eigenvalues --- 0.30081 0.30178 0.30313 0.30488 0.30526 Eigenvalues --- 0.30610 0.30753 0.30854 0.30890 0.30948 Eigenvalues --- 0.31011 0.31060 0.31225 0.31240 0.31399 Eigenvalues --- 0.31545 0.31590 0.31636 0.31731 0.31782 Eigenvalues --- 0.31823 0.31848 0.31935 0.32109 0.32688 Eigenvalues --- 0.33361 0.33802 0.36126 0.37523 0.38985 Eigenvalues --- 0.39481 0.40148 0.40499 0.40887 0.41061 Eigenvalues --- 0.41228 0.41676 0.41978 0.42080 0.42699 Eigenvalues --- 0.42886 0.42955 0.43044 0.43524 0.44395 Eigenvalues --- 0.44449 0.46035 0.46385 0.49738 0.51460 Eigenvalues --- 0.53299 0.53488 0.53572 0.53639 0.53693 Eigenvalues --- 0.53808 0.53896 0.54072 0.54404 0.55313 Eigenvalues --- 0.61199 0.65491 0.81560 0.86451 0.88797 Eigenvalues --- 0.89151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.24160158D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.55D-04 SmlDif= 1.00D-05 RMS Error= 0.1609439162D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.67338 0.32662 Iteration 1 RMS(Cart)= 0.06955067 RMS(Int)= 0.00063667 Iteration 2 RMS(Cart)= 0.00175068 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002574 ITry= 1 IFail=0 DXMaxC= 3.71D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53377 -0.00021 0.00001 0.00014 0.00015 2.53392 R2 2.61372 -0.00011 0.00002 0.00027 0.00028 2.61400 R3 2.85143 0.00065 0.00041 0.00042 0.00083 2.85226 R4 2.89649 0.00087 0.00028 -0.00009 0.00018 2.89667 R5 2.05640 0.00089 0.00192 -0.00152 0.00040 2.05680 R6 2.70089 -0.00081 -0.00064 0.00026 -0.00039 2.70050 R7 2.67241 0.00120 -0.00043 0.00298 0.00256 2.67497 R8 2.88784 0.00020 0.00037 -0.00060 -0.00023 2.88761 R9 2.08208 0.00019 0.00077 -0.00106 -0.00029 2.08179 R10 2.66499 -0.00007 -0.00029 0.00075 0.00046 2.66545 R11 2.82883 -0.00026 -0.00051 0.00089 0.00038 2.82922 R12 2.08636 0.00037 0.00103 -0.00133 -0.00029 2.08607 R13 2.68243 0.00024 -0.00022 0.00095 0.00073 2.68315 R14 2.04487 0.00055 0.00078 -0.00041 0.00037 2.04524 R15 2.70329 0.00060 0.00029 -0.00059 -0.00030 2.70299 R16 1.84213 -0.00011 -0.00029 0.00063 0.00034 1.84247 R17 1.83734 -0.00010 -0.00012 0.00011 -0.00001 1.83733 R18 2.54473 0.00183 0.00040 0.00178 0.00217 2.54691 R19 2.28941 0.00080 0.00062 -0.00051 0.00012 2.28953 R20 2.71849 0.00001 -0.00045 0.00115 0.00070 2.71919 R21 2.06207 0.00065 0.00086 -0.00042 0.00043 2.06251 R22 2.06154 0.00073 0.00108 -0.00058 0.00050 2.06204 R23 2.06132 0.00025 0.00102 -0.00170 -0.00068 2.06065 R24 2.90658 0.00101 -0.00096 0.00147 0.00050 2.90708 R25 2.07769 0.00014 0.00141 -0.00283 -0.00142 2.07627 R26 2.70492 0.00075 0.00108 -0.00116 -0.00009 2.70483 R27 2.91556 0.00037 0.00033 -0.00065 -0.00032 2.91524 R28 2.90957 -0.00079 0.00118 -0.00488 -0.00369 2.90588 R29 2.06781 0.00087 0.00135 -0.00066 0.00069 2.06850 R30 2.69140 -0.00053 0.00168 -0.00466 -0.00299 2.68841 R31 2.67912 0.00018 -0.00054 0.00288 0.00234 2.68146 R32 2.94232 0.00000 -0.00057 0.00175 0.00120 2.94352 R33 2.07510 0.00025 0.00084 -0.00084 0.00000 2.07510 R34 2.68393 0.00027 0.00039 -0.00067 -0.00028 2.68364 R35 2.92530 0.00068 -0.00126 0.00525 0.00399 2.92929 R36 2.06540 0.00084 0.00141 -0.00103 0.00038 2.06578 R37 2.66589 0.00050 0.00006 0.00037 0.00043 2.66632 R38 2.06841 0.00052 0.00105 -0.00104 0.00002 2.06842 R39 2.72458 -0.00077 -0.00100 0.00124 0.00024 2.72482 R40 1.85073 -0.00047 -0.00044 0.00057 0.00014 1.85086 R41 1.84141 0.00019 -0.00021 0.00074 0.00054 1.84195 R42 2.51243 0.00153 0.00083 0.00043 0.00126 2.51369 R43 2.30110 0.00011 0.00042 -0.00042 -0.00001 2.30110 R44 2.72859 -0.00002 -0.00030 0.00037 0.00007 2.72866 R45 2.05672 0.00072 0.00106 -0.00057 0.00050 2.05722 R46 2.05539 0.00029 0.00041 -0.00031 0.00010 2.05549 R47 2.06818 0.00023 0.00083 -0.00117 -0.00034 2.06784 R48 2.90553 0.00006 0.00146 -0.00224 -0.00077 2.90477 R49 2.07365 0.00081 0.00113 -0.00016 0.00098 2.07462 R50 2.67714 0.00062 0.00074 -0.00126 -0.00053 2.67661 R51 2.90578 0.00108 -0.00045 0.00422 0.00377 2.90955 R52 2.90256 0.00059 -0.00020 0.00219 0.00200 2.90456 R53 2.06972 0.00072 0.00144 -0.00154 -0.00010 2.06962 R54 2.71019 0.00029 -0.00185 0.00528 0.00342 2.71361 R55 2.61717 0.00034 0.00081 -0.00163 -0.00083 2.61634 R56 2.93319 -0.00058 -0.00028 -0.00146 -0.00175 2.93144 R57 2.07157 0.00073 0.00115 -0.00075 0.00040 2.07197 R58 2.70509 -0.00063 -0.00066 0.00047 -0.00019 2.70491 R59 2.93045 0.00037 0.00093 -0.00151 -0.00058 2.92987 R60 2.06600 0.00063 0.00127 -0.00127 0.00001 2.06600 R61 2.69553 0.00110 0.00064 -0.00007 0.00057 2.69611 R62 2.05677 0.00034 0.00065 -0.00021 0.00044 2.05721 R63 1.84204 0.00015 -0.00027 0.00091 0.00064 1.84268 R64 1.83159 -0.00008 -0.00011 0.00011 0.00000 1.83159 R65 1.84266 -0.00005 -0.00044 0.00117 0.00072 1.84338 R66 2.51760 0.00151 0.00044 0.00151 0.00195 2.51955 R67 2.29591 0.00043 0.00068 -0.00104 -0.00036 2.29555 R68 2.72696 0.00014 -0.00051 0.00165 0.00115 2.72811 R69 2.06038 0.00072 0.00105 -0.00051 0.00055 2.06093 R70 2.05673 0.00049 0.00113 -0.00155 -0.00042 2.05631 R71 2.05932 0.00031 0.00093 -0.00142 -0.00049 2.05883 A1 2.16157 -0.00035 0.00012 -0.00153 -0.00142 2.16015 A2 2.08690 -0.00066 -0.00046 -0.00092 -0.00136 2.08555 A3 2.03377 0.00102 0.00055 0.00229 0.00287 2.03664 A4 1.94018 0.00019 -0.00084 0.00642 0.00558 1.94576 A5 1.95323 -0.00008 -0.00038 -0.00227 -0.00269 1.95054 A6 1.89978 0.00105 0.00055 -0.00133 -0.00079 1.89899 A7 1.82639 0.00001 0.00070 -0.00164 -0.00092 1.82547 A8 1.91138 0.00039 0.00187 0.00115 0.00301 1.91439 A9 1.93212 -0.00163 -0.00188 -0.00221 -0.00409 1.92803 A10 1.93003 -0.00038 0.00000 -0.00246 -0.00247 1.92756 A11 1.86111 -0.00012 -0.00123 0.00317 0.00193 1.86304 A12 1.97577 0.00102 0.00089 0.00223 0.00313 1.97890 A13 1.87740 0.00019 0.00046 -0.00239 -0.00192 1.87548 A14 1.87101 -0.00040 -0.00045 0.00222 0.00178 1.87278 A15 1.94687 -0.00035 0.00034 -0.00314 -0.00280 1.94407 A16 1.91336 0.00023 -0.00065 0.00058 -0.00007 1.91329 A17 1.87295 -0.00014 0.00025 -0.00068 -0.00043 1.87253 A18 1.93661 0.00016 -0.00002 0.00132 0.00130 1.93791 A19 1.91513 0.00001 -0.00022 0.00122 0.00099 1.91613 A20 1.90910 -0.00029 0.00029 -0.00164 -0.00134 1.90776 A21 1.91639 0.00003 0.00034 -0.00075 -0.00041 1.91598 A22 2.12529 0.00015 -0.00076 0.00240 0.00163 2.12692 A23 2.07158 0.00007 0.00074 -0.00129 -0.00054 2.07104 A24 2.08629 -0.00022 0.00003 -0.00111 -0.00107 2.08522 A25 2.06561 0.00054 0.00141 -0.00441 -0.00306 2.06255 A26 2.05645 0.00264 -0.00001 0.00452 0.00451 2.06096 A27 1.90857 -0.00087 -0.00137 0.00104 -0.00033 1.90824 A28 1.84494 -0.00006 -0.00021 0.00046 0.00025 1.84519 A29 2.13375 0.00187 0.00123 0.00393 0.00508 2.13882 A30 2.08605 -0.00087 -0.00028 -0.00215 -0.00252 2.08353 A31 2.06331 -0.00100 -0.00092 -0.00153 -0.00254 2.06077 A32 2.21786 0.00166 0.00189 0.00055 0.00244 2.22030 A33 1.94817 -0.00013 -0.00044 0.00055 0.00011 1.94828 A34 1.81749 -0.00002 -0.00025 0.00052 0.00026 1.81775 A35 1.94283 0.00002 -0.00042 0.00091 0.00050 1.94333 A36 1.91599 -0.00001 0.00066 -0.00168 -0.00101 1.91497 A37 1.92124 0.00007 0.00024 -0.00021 0.00003 1.92128 A38 1.91555 0.00006 0.00021 -0.00012 0.00009 1.91564 A39 1.85477 -0.00053 0.00066 -0.00397 -0.00332 1.85145 A40 1.95453 -0.00081 0.00043 -0.00430 -0.00388 1.95065 A41 1.98386 0.00232 -0.00230 0.00881 0.00652 1.99038 A42 1.90843 0.00020 -0.00032 -0.00079 -0.00113 1.90730 A43 1.90374 -0.00080 -0.00114 0.00387 0.00273 1.90647 A44 1.85783 -0.00043 0.00260 -0.00354 -0.00094 1.85688 A45 1.89784 0.00098 0.00045 0.00501 0.00547 1.90331 A46 1.95586 0.00007 0.00019 -0.00040 -0.00020 1.95565 A47 2.00130 -0.00193 0.00200 -0.01469 -0.01268 1.98862 A48 1.91138 -0.00072 -0.00288 0.00367 0.00078 1.91216 A49 1.80817 0.00048 -0.00291 0.00910 0.00620 1.81437 A50 1.88257 0.00114 0.00263 -0.00137 0.00121 1.88379 A51 1.93219 0.00008 0.00244 -0.00428 -0.00180 1.93039 A52 1.88586 0.00037 -0.00061 0.00250 0.00189 1.88775 A53 1.95843 -0.00127 -0.00190 -0.00372 -0.00563 1.95281 A54 1.85798 -0.00010 -0.00015 0.00281 0.00265 1.86062 A55 1.88466 0.00104 0.00017 0.00301 0.00316 1.88782 A56 1.94246 -0.00007 0.00018 -0.00010 0.00009 1.94254 A57 1.94725 0.00019 -0.00044 0.00037 -0.00002 1.94722 A58 1.83778 -0.00004 0.00032 0.00034 0.00065 1.83844 A59 1.96369 0.00023 0.00052 -0.00180 -0.00130 1.96239 A60 1.90288 0.00020 0.00015 0.00139 0.00153 1.90441 A61 1.93358 -0.00060 -0.00016 -0.00119 -0.00137 1.93221 A62 1.87383 0.00005 -0.00037 0.00112 0.00076 1.87459 A63 1.94489 0.00236 -0.00025 0.00533 0.00505 1.94993 A64 1.87735 -0.00246 -0.00022 -0.00596 -0.00617 1.87118 A65 1.91924 0.00031 0.00075 0.00146 0.00218 1.92142 A66 1.88191 -0.00010 0.00130 -0.00639 -0.00507 1.87684 A67 1.91996 -0.00033 -0.00070 0.00407 0.00336 1.92331 A68 1.91966 0.00015 -0.00088 0.00111 0.00023 1.91989 A69 2.02245 0.00081 0.00082 -0.00051 0.00033 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0.00040 -0.00654 0.04067 0.03413 -2.78371 D180 -0.74667 0.00035 -0.00585 0.03815 0.03230 -0.71437 D181 1.39166 0.00037 -0.00627 0.04002 0.03375 1.42541 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.371129 0.001800 NO RMS Displacement 0.069913 0.001200 NO Predicted change in Energy=-4.914156D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:32:49 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.708957 -0.417237 1.206971 2 6 0 -3.360226 0.244731 -0.681171 3 6 0 -3.582062 1.687942 -0.214727 4 6 0 -3.538175 1.768522 1.310573 5 6 0 -4.395238 0.689511 1.895945 6 1 0 -4.598430 1.971201 -0.531522 7 1 0 -2.488195 1.619190 1.616896 8 1 0 -4.779602 0.801433 2.901477 9 1 0 -3.515355 0.144170 -1.753769 10 8 0 -4.305392 -0.652627 -0.095015 11 8 0 -2.039307 -0.143244 -0.351954 12 8 0 -2.618424 2.590819 -0.710414 13 1 0 -2.370725 2.332772 -1.617424 14 8 0 -3.996886 3.032153 1.767557 15 1 0 -3.470937 3.693186 1.286176 16 6 0 -5.598516 -1.459423 1.839962 17 8 0 -5.798568 -2.673189 1.289304 18 8 0 -6.150082 -1.211723 2.889874 19 6 0 -5.090462 -3.252314 0.178570 20 1 0 -4.009516 -3.205066 0.321904 21 1 0 -5.415417 -4.293944 0.168944 22 1 0 -5.364902 -2.771854 -0.761067 23 6 0 -0.210126 -0.505420 -1.953279 24 6 0 0.794567 -0.318230 0.239178 25 6 0 0.582646 -1.840522 0.287276 26 6 0 -0.830709 -2.214426 -0.250191 27 6 0 -1.395303 -1.112848 -1.183253 28 1 0 0.318903 -1.350999 -2.414039 29 1 0 0.612607 -2.157206 1.338289 30 1 0 -0.687447 -3.132498 -0.826064 31 1 0 -2.116928 -1.547707 -1.881983 32 1 0 0.053308 0.166210 0.882614 33 8 0 0.685174 0.194730 -1.083254 34 8 0 2.039470 0.106887 0.771112 35 8 0 1.549022 -2.534328 -0.488287 36 1 0 2.364896 -2.578352 0.051811 37 8 0 -1.741891 -2.504771 0.787231 38 1 0 -2.174330 -1.659368 1.007142 39 6 0 -0.621622 0.496171 -3.052072 40 8 0 0.211800 0.717375 -4.064929 41 8 0 -1.682388 1.093639 -3.028202 42 6 0 1.487680 0.052998 -4.190272 43 1 0 1.984391 0.560998 -5.015099 44 1 0 2.085747 0.180615 -3.290739 45 1 0 1.342013 -1.001856 -4.442179 46 6 0 3.910872 1.300793 -0.238660 47 6 0 4.479628 1.210787 2.137525 48 6 0 5.103747 -0.138872 1.748492 49 6 0 4.210276 -0.962554 0.784312 50 6 0 3.235177 -0.061935 -0.016856 51 1 0 4.865345 1.088772 -0.737947 52 1 0 5.246791 -0.725428 2.663735 53 1 0 4.869373 -1.482492 0.083941 54 1 0 2.991900 -0.516275 -0.975766 55 1 0 3.567677 1.048616 2.721906 56 8 0 4.159318 1.989108 0.974059 57 8 0 5.334568 1.949741 2.937456 58 1 0 6.194630 1.935904 2.478185 59 8 0 6.361563 0.193341 1.151526 60 1 0 6.945781 -0.577692 1.211666 61 8 0 3.489420 -1.982337 1.474191 62 1 0 2.773872 -1.513708 1.943156 63 6 0 3.153775 2.153797 -1.272953 64 8 0 2.360696 3.177371 -0.955180 65 8 0 3.319852 1.868847 -2.442074 66 6 0 1.912154 3.511160 0.375807 67 1 0 1.027469 4.128115 0.214263 68 1 0 1.646384 2.618200 0.938004 69 1 0 2.678789 4.073346 0.907967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1506615 0.0567090 0.0546033 Leave Link 202 at Wed Mar 26 16:32:49 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5313.8786319316 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:32:49 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.94D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 622 624 624 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:32:51 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:32:51 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000113 -0.003479 -0.004008 Rot= 0.999999 -0.001478 -0.000141 0.000256 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10741400680 Leave Link 401 at Wed Mar 26 16:32:55 2014, MaxMem= 1048576000 cpu: 27.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.15017425944 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15017425944 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-03 BMatP= 7.83D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 GapD= 1.329 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.34D-04 MaxDP=1.32D-02 OVMax= 1.42D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.34D-04 CP: 1.00D+00 E= -2172.16438496898 Delta-E= -0.014210709535 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16438496898 IErMin= 2 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 7.83D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: -0.381D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.380D-01 0.104D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=5.35D-03 DE=-1.42D-02 OVMax= 8.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.63D-05 CP: 1.00D+00 1.06D+00 E= -2172.16414115745 Delta-E= 0.000243811530 Rises=F Damp=F DIIS: error= 6.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16438496898 IErMin= 2 ErrMin= 2.66D-04 ErrMax= 6.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-04 BMatP= 2.26D-04 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.495D-01 0.689D+00 0.360D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.139D-01 0.676D+00 0.338D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=4.02D-03 DE= 2.44D-04 OVMax= 6.97D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 1.08D+00 4.10D-01 E= -2172.16464089499 Delta-E= -0.000499737540 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16464089499 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.208D-01 0.236D+00 0.171D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D-01 0.236D+00 0.171D+00 0.614D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=6.10D-04 DE=-5.00D-04 OVMax= 1.06D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16464966771 Delta-E= -0.000008772719 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16464966771 IErMin= 1 ErrMin= 6.53D-05 ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-06 BMatP= 8.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=6.10D-04 DE=-8.77D-06 OVMax= 7.32D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 E= -2172.16464935359 Delta-E= 0.000000314119 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16464966771 IErMin= 1 ErrMin= 6.53D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 8.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D+00 0.468D+00 Coeff: 0.532D+00 0.468D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=4.49D-04 DE= 3.14D-07 OVMax= 7.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.00D+00 9.59D-01 E= -2172.16465598359 Delta-E= -0.000006630007 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16465598359 IErMin= 3 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 8.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-01 0.284D+00 0.661D+00 Coeff: 0.552D-01 0.284D+00 0.661D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=2.13D-04 DE=-6.63D-06 OVMax= 4.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 9.76D-01 7.32D-01 E= -2172.16465692897 Delta-E= -0.000000945374 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16465692897 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.160D+00 0.462D+00 0.383D+00 Coeff: -0.491D-02 0.160D+00 0.462D+00 0.383D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=8.38D-05 DE=-9.45D-07 OVMax= 1.33D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 9.78D-01 7.44D-01 4.15D-01 E= -2172.16465727933 Delta-E= -0.000000350357 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16465727933 IErMin= 5 ErrMin= 6.96D-07 ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.794D-01 0.232D+00 0.200D+00 0.492D+00 Coeff: -0.335D-02 0.794D-01 0.232D+00 0.200D+00 0.492D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=4.33D-06 DE=-3.50D-07 OVMax= 4.39D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 9.78D-01 7.44D-01 4.12D-01 7.39D-01 E= -2172.16465728138 Delta-E= -0.000000002058 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16465728138 IErMin= 6 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03 0.848D-02 0.257D-01 0.234D-01 0.171D+00 0.772D+00 Coeff: -0.551D-03 0.848D-02 0.257D-01 0.234D-01 0.171D+00 0.772D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=2.35D-06 DE=-2.06D-09 OVMax= 4.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 9.78D-01 7.44D-01 4.12D-01 7.92D-01 CP: 9.73D-01 E= -2172.16465728143 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16465728143 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.338D-02-0.939D-02-0.718D-02 0.521D-01 0.474D+00 Coeff-Com: 0.494D+00 Coeff: 0.221D-04-0.338D-02-0.939D-02-0.718D-02 0.521D-01 0.474D+00 Coeff: 0.494D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.69D-06 DE=-4.46D-11 OVMax= 1.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.75D-09 CP: 1.00D+00 9.78D-01 7.44D-01 4.14D-01 8.07D-01 CP: 9.97D-01 6.38D-01 E= -2172.16465728150 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16465728150 IErMin= 8 ErrMin= 7.58D-08 ErrMax= 7.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-12 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-04-0.324D-02-0.936D-02-0.760D-02 0.795D-02 0.181D+00 Coeff-Com: 0.306D+00 0.526D+00 Coeff: 0.890D-04-0.324D-02-0.936D-02-0.760D-02 0.795D-02 0.181D+00 Coeff: 0.306D+00 0.526D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=5.06D-07 DE=-7.37D-11 OVMax= 8.13D-07 SCF Done: E(RB3LYP) = -2172.16465728 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0086 KE= 2.153546977489D+03 PE=-1.571413608288D+04 EE= 6.074545816180D+03 Leave Link 502 at Wed Mar 26 16:35:16 2014, MaxMem= 1048576000 cpu: 1129.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:35:17 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:35:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:36:00 2014, MaxMem= 1048576000 cpu: 342.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.26475564D+00-1.58404261D+00-1.03791924D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663424 0.000430086 -0.000702233 2 6 -0.000248881 -0.001100287 0.001490273 3 6 0.000108041 -0.000413931 -0.000095410 4 6 -0.000022095 -0.000096887 0.000025972 5 6 0.000260542 -0.000260952 -0.000244670 6 1 -0.000283496 -0.000205685 -0.000240143 7 1 0.000375719 -0.000041516 0.000168346 8 1 -0.000013350 0.000167279 0.000409728 9 1 -0.000075023 0.000202452 -0.001406514 10 8 -0.000183059 0.000066208 -0.000903040 11 8 0.000576523 0.001160180 -0.000509386 12 8 0.000386513 -0.000057854 -0.000909308 13 1 0.000329509 -0.000177979 0.000232588 14 8 -0.000136317 0.000045956 -0.000143475 15 1 0.000057633 -0.000020625 0.000182445 16 6 0.002536952 -0.001590541 0.001544761 17 8 -0.001180694 0.000480159 -0.001289724 18 8 -0.001213444 0.000773665 0.000115819 19 6 0.000482460 0.000339201 0.000749197 20 1 0.000207469 0.000163328 0.000067993 21 1 -0.000159029 -0.000490137 0.000031252 22 1 -0.000534957 0.000447230 -0.000601228 23 6 -0.001701607 -0.000849846 -0.001294407 24 6 0.001922413 -0.001097935 -0.000877426 25 6 -0.001617774 -0.000316800 -0.000459574 26 6 0.000741534 -0.000596800 0.000280954 27 6 0.000439592 0.000400312 0.000543799 28 1 0.000388269 -0.000400792 0.000007016 29 1 -0.000179455 -0.000234858 0.000189240 30 1 0.000013376 -0.000633779 -0.000486615 31 1 -0.000203673 -0.000193149 -0.000463777 32 1 0.000176500 0.000876039 0.000342803 33 8 -0.000778923 0.000819850 0.000711269 34 8 0.000248248 0.001532131 -0.000063203 35 8 -0.000097305 0.000270784 -0.001218426 36 1 -0.001848337 -0.001590632 0.001415129 37 8 0.000430156 0.000276229 0.000429312 38 1 0.000100953 -0.000033274 0.000275550 39 6 0.000269772 0.002776835 0.002773415 40 8 0.000270197 -0.000776907 -0.001006489 41 8 -0.001028996 -0.000885371 0.000410640 42 6 -0.000632395 0.000021328 -0.000060984 43 1 0.000134046 0.000193539 -0.000552240 44 1 0.000002165 -0.000187327 0.000041705 45 1 0.000037776 -0.000410835 -0.000054200 46 6 0.000047263 -0.000511619 0.000470784 47 6 -0.000016590 -0.000079779 -0.000769774 48 6 0.000317684 0.000340985 -0.000162996 49 6 0.000042974 0.001180580 0.000342720 50 6 -0.000236750 0.000670347 -0.000090031 51 1 0.000433865 -0.000156870 -0.000648684 52 1 0.000223021 -0.000111011 0.000668927 53 1 0.000765372 0.000040605 -0.000350529 54 1 0.000039857 0.000275364 -0.000122077 55 1 -0.000813893 0.000212415 -0.000028580 56 8 -0.001076308 0.000983827 0.001279656 57 8 0.000508433 -0.000649957 -0.000371143 58 1 -0.000027519 0.000623025 0.000117733 59 8 -0.000494676 -0.000546130 -0.000126832 60 1 -0.000017205 0.000058162 -0.000030774 61 8 0.001097473 0.000037244 0.000417323 62 1 0.000059178 -0.000547744 0.000127988 63 6 0.000696610 0.000353527 0.000764191 64 8 0.000141535 0.000390035 0.000575156 65 8 -0.000016797 -0.000044366 -0.000579209 66 6 0.000190144 -0.001091367 -0.000995584 67 1 -0.000367114 0.000333050 0.000107717 68 1 0.000067642 -0.000888900 0.000408851 69 1 0.000741677 0.000350482 0.000138433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776835 RMS 0.000702238 Leave Link 716 at Wed Mar 26 16:36:00 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008555813 RMS 0.001090886 Search for a local minimum. Step number 16 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10909D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 13 12 14 16 15 DE= 1.73D-04 DEPred=-4.91D-04 R=-3.53D-01 Trust test=-3.53D-01 RLast= 2.31D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57174. Iteration 1 RMS(Cart)= 0.04004073 RMS(Int)= 0.00020926 Iteration 2 RMS(Cart)= 0.00056210 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000659 ITry= 1 IFail=0 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53392 0.00012 -0.00009 0.00000 -0.00009 2.53383 R2 2.61400 0.00030 -0.00016 0.00000 -0.00016 2.61384 R3 2.85226 0.00009 -0.00047 0.00000 -0.00047 2.85179 R4 2.89667 -0.00137 -0.00011 0.00000 -0.00010 2.89657 R5 2.05680 0.00138 -0.00023 0.00000 -0.00023 2.05657 R6 2.70050 -0.00033 0.00022 0.00000 0.00022 2.70073 R7 2.67497 -0.00005 -0.00146 0.00000 -0.00146 2.67351 R8 2.88761 0.00025 0.00013 0.00000 0.00013 2.88774 R9 2.08179 0.00028 0.00017 0.00000 0.00017 2.08195 R10 2.66545 0.00058 -0.00026 0.00000 -0.00026 2.66518 R11 2.82922 -0.00001 -0.00022 0.00000 -0.00022 2.82900 R12 2.08607 0.00041 0.00017 0.00000 0.00017 2.08624 R13 2.68315 0.00006 -0.00042 0.00000 -0.00042 2.68274 R14 2.04524 0.00040 -0.00021 0.00000 -0.00021 2.04503 R15 2.70299 -0.00154 0.00017 0.00000 0.00017 2.70316 R16 1.84247 -0.00009 -0.00020 0.00000 -0.00020 1.84227 R17 1.83733 -0.00008 0.00001 0.00000 0.00001 1.83734 R18 2.54691 -0.00025 -0.00124 0.00000 -0.00124 2.54566 R19 2.28953 0.00081 -0.00007 0.00000 -0.00007 2.28946 R20 2.71919 -0.00038 -0.00040 0.00000 -0.00040 2.71879 R21 2.06251 0.00022 -0.00025 0.00000 -0.00025 2.06226 R22 2.06204 0.00051 -0.00029 0.00000 -0.00029 2.06175 R23 2.06065 0.00085 0.00039 0.00000 0.00039 2.06103 R24 2.90708 -0.00235 -0.00028 0.00000 -0.00028 2.90680 R25 2.07627 0.00049 0.00081 0.00000 0.00081 2.07708 R26 2.70483 0.00153 0.00005 0.00000 0.00005 2.70488 R27 2.91524 -0.00036 0.00018 0.00000 0.00018 2.91542 R28 2.90588 0.00338 0.00211 0.00000 0.00211 2.90799 R29 2.06850 0.00047 -0.00039 0.00000 -0.00039 2.06811 R30 2.68841 0.00115 0.00171 0.00000 0.00171 2.69012 R31 2.68146 0.00346 -0.00134 0.00000 -0.00134 2.68012 R32 2.94352 -0.00028 -0.00069 0.00000 -0.00069 2.94283 R33 2.07510 0.00024 0.00000 0.00000 0.00000 2.07510 R34 2.68364 -0.00078 0.00016 0.00000 0.00016 2.68380 R35 2.92929 0.00026 -0.00228 0.00000 -0.00228 2.92701 R36 2.06578 0.00079 -0.00022 0.00000 -0.00022 2.06557 R37 2.66632 0.00012 -0.00025 0.00000 -0.00025 2.66607 R38 2.06842 0.00051 -0.00001 0.00000 -0.00001 2.06842 R39 2.72482 0.00117 -0.00014 0.00000 -0.00014 2.72468 R40 1.85086 -0.00069 -0.00008 0.00000 -0.00008 1.85079 R41 1.84195 -0.00001 -0.00031 0.00000 -0.00031 1.84164 R42 2.51369 0.00093 -0.00072 0.00000 -0.00072 2.51297 R43 2.30110 0.00047 0.00000 0.00000 0.00000 2.30110 R44 2.72866 -0.00019 -0.00004 0.00000 -0.00004 2.72862 R45 2.05722 0.00057 -0.00028 0.00000 -0.00028 2.05694 R46 2.05549 0.00001 -0.00006 0.00000 -0.00006 2.05543 R47 2.06784 0.00040 0.00019 0.00000 0.00019 2.06804 R48 2.90477 0.00023 0.00044 0.00000 0.00043 2.90520 R49 2.07462 0.00070 -0.00056 0.00000 -0.00056 2.07406 R50 2.67661 0.00054 0.00030 0.00000 0.00030 2.67691 R51 2.90955 -0.00134 -0.00215 0.00000 -0.00215 2.90740 R52 2.90456 -0.00005 -0.00114 0.00000 -0.00114 2.90342 R53 2.06962 0.00063 0.00006 0.00000 0.00006 2.06968 R54 2.71361 -0.00107 -0.00196 0.00000 -0.00195 2.71165 R55 2.61634 0.00013 0.00047 0.00000 0.00047 2.61682 R56 2.93144 -0.00010 0.00100 0.00000 0.00100 2.93244 R57 2.07197 0.00065 -0.00023 0.00000 -0.00023 2.07174 R58 2.70491 -0.00050 0.00011 0.00000 0.00011 2.70501 R59 2.92987 0.00145 0.00033 0.00000 0.00033 2.93021 R60 2.06600 0.00067 0.00000 0.00000 0.00000 2.06600 R61 2.69611 0.00004 -0.00033 0.00000 -0.00033 2.69578 R62 2.05721 -0.00001 -0.00025 0.00000 -0.00025 2.05696 R63 1.84268 -0.00009 -0.00036 0.00000 -0.00036 1.84232 R64 1.83159 -0.00006 0.00000 0.00000 0.00000 1.83159 R65 1.84338 -0.00025 -0.00041 0.00000 -0.00041 1.84297 R66 2.51955 -0.00110 -0.00112 0.00000 -0.00112 2.51844 R67 2.29555 0.00056 0.00021 0.00000 0.00021 2.29575 R68 2.72811 -0.00080 -0.00066 0.00000 -0.00066 2.72745 R69 2.06093 0.00047 -0.00031 0.00000 -0.00031 2.06061 R70 2.05631 0.00093 0.00024 0.00000 0.00024 2.05655 R71 2.05883 0.00077 0.00028 0.00000 0.00028 2.05911 A1 2.16015 0.00010 0.00081 0.00000 0.00082 2.16097 A2 2.08555 0.00013 0.00077 0.00000 0.00077 2.08632 A3 2.03664 -0.00023 -0.00164 0.00000 -0.00165 2.03500 A4 1.94576 -0.00006 -0.00319 0.00000 -0.00319 1.94257 A5 1.95054 0.00042 0.00154 0.00000 0.00155 1.95209 A6 1.89899 -0.00280 0.00045 0.00000 0.00045 1.89944 A7 1.82547 -0.00040 0.00053 0.00000 0.00052 1.82599 A8 1.91439 0.00040 -0.00172 0.00000 -0.00172 1.91267 A9 1.92803 0.00264 0.00234 0.00000 0.00234 1.93037 A10 1.92756 0.00005 0.00141 0.00000 0.00142 1.92898 A11 1.86304 0.00007 -0.00111 0.00000 -0.00111 1.86194 A12 1.97890 -0.00084 -0.00179 0.00000 -0.00179 1.97711 A13 1.87548 0.00002 0.00110 0.00000 0.00110 1.87657 A14 1.87278 0.00052 -0.00101 0.00000 -0.00102 1.87176 A15 1.94407 0.00021 0.00160 0.00000 0.00161 1.94567 A16 1.91329 -0.00036 0.00004 0.00000 0.00005 1.91333 A17 1.87253 0.00018 0.00024 0.00000 0.00024 1.87277 A18 1.93791 0.00015 -0.00074 0.00000 -0.00074 1.93717 A19 1.91613 0.00015 -0.00057 0.00000 -0.00057 1.91556 A20 1.90776 -0.00004 0.00077 0.00000 0.00077 1.90852 A21 1.91598 -0.00008 0.00023 0.00000 0.00024 1.91621 A22 2.12692 -0.00008 -0.00093 0.00000 -0.00093 2.12599 A23 2.07104 0.00022 0.00031 0.00000 0.00031 2.07135 A24 2.08522 -0.00014 0.00061 0.00000 0.00061 2.08583 A25 2.06255 -0.00045 0.00175 0.00000 0.00177 2.06432 A26 2.06096 -0.00245 -0.00258 0.00000 -0.00258 2.05838 A27 1.90824 0.00012 0.00019 0.00000 0.00019 1.90843 A28 1.84519 0.00008 -0.00014 0.00000 -0.00014 1.84505 A29 2.13882 -0.00115 -0.00290 0.00000 -0.00288 2.13594 A30 2.08353 0.00035 0.00144 0.00000 0.00146 2.08500 A31 2.06077 0.00081 0.00145 0.00000 0.00148 2.06225 A32 2.22030 -0.00120 -0.00140 0.00000 -0.00140 2.21890 A33 1.94828 -0.00002 -0.00006 0.00000 -0.00006 1.94821 A34 1.81775 0.00005 -0.00015 0.00000 -0.00015 1.81760 A35 1.94333 -0.00048 -0.00028 0.00000 -0.00028 1.94305 A36 1.91497 0.00015 0.00058 0.00000 0.00058 1.91555 A37 1.92128 0.00023 -0.00002 0.00000 -0.00002 1.92126 A38 1.91564 0.00007 -0.00005 0.00000 -0.00005 1.91559 A39 1.85145 0.00079 0.00190 0.00000 0.00190 1.85335 A40 1.95065 0.00032 0.00222 0.00000 0.00222 1.95287 A41 1.99038 -0.00364 -0.00373 0.00000 -0.00373 1.98665 A42 1.90730 -0.00021 0.00065 0.00000 0.00065 1.90795 A43 1.90647 0.00151 -0.00156 0.00000 -0.00156 1.90491 A44 1.85688 0.00133 0.00054 0.00000 0.00053 1.85742 A45 1.90331 -0.00168 -0.00313 0.00000 -0.00313 1.90018 A46 1.95565 -0.00061 0.00011 0.00000 0.00012 1.95578 A47 1.98862 0.00566 0.00725 0.00000 0.00725 1.99587 A48 1.91216 0.00018 -0.00045 0.00000 -0.00044 1.91171 A49 1.81437 -0.00255 -0.00355 0.00000 -0.00355 1.81082 A50 1.88379 -0.00123 -0.00069 0.00000 -0.00068 1.88310 A51 1.93039 0.00021 0.00103 0.00000 0.00103 1.93142 A52 1.88775 -0.00027 -0.00108 0.00000 -0.00108 1.88667 A53 1.95281 0.00214 0.00322 0.00000 0.00322 1.95602 A54 1.86062 -0.00024 -0.00151 0.00000 -0.00151 1.85911 A55 1.88782 -0.00157 -0.00181 0.00000 -0.00181 1.88601 A56 1.94254 -0.00038 -0.00005 0.00000 -0.00005 1.94250 A57 1.94722 0.00023 0.00001 0.00000 0.00002 1.94724 A58 1.83844 0.00004 -0.00037 0.00000 -0.00037 1.83806 A59 1.96239 -0.00076 0.00074 0.00000 0.00074 1.96313 A60 1.90441 -0.00030 -0.00088 0.00000 -0.00088 1.90353 A61 1.93221 0.00058 0.00078 0.00000 0.00078 1.93299 A62 1.87459 0.00018 -0.00044 0.00000 -0.00044 1.87416 A63 1.94993 -0.00271 -0.00289 0.00000 -0.00288 1.94705 A64 1.87118 0.00236 0.00353 0.00000 0.00353 1.87470 A65 1.92142 -0.00015 -0.00125 0.00000 -0.00124 1.92018 A66 1.87684 0.00057 0.00290 0.00000 0.00290 1.87974 A67 1.92331 0.00015 -0.00192 0.00000 -0.00192 1.92139 A68 1.91989 -0.00014 -0.00013 0.00000 -0.00014 1.91976 A69 2.02278 0.00007 -0.00019 0.00000 -0.00018 2.02259 A70 2.08012 0.00856 0.00382 0.00000 0.00382 2.08394 A71 1.86257 -0.00203 -0.00303 0.00000 -0.00303 1.85954 A72 1.84826 0.00028 0.00015 0.00000 0.00015 1.84841 A73 2.07509 0.00145 -0.00242 0.00000 -0.00236 2.07273 A74 2.13763 -0.00188 0.00090 0.00000 0.00096 2.13860 A75 2.07046 0.00043 0.00108 0.00000 0.00115 2.07161 A76 2.14504 0.00094 -0.00247 0.00000 -0.00247 2.14257 A77 1.82784 -0.00011 0.00044 0.00000 0.00044 1.82829 A78 1.93914 0.00014 0.00157 0.00000 0.00157 1.94071 A79 1.92400 0.00006 -0.00149 0.00000 -0.00149 1.92251 A80 1.89754 0.00016 0.00027 0.00000 0.00027 1.89781 A81 1.91363 -0.00008 0.00026 0.00000 0.00026 1.91388 A82 1.95700 -0.00017 -0.00094 0.00000 -0.00094 1.95606 A83 1.85104 0.00019 0.00312 0.00000 0.00312 1.85416 A84 1.96533 0.00048 0.00013 0.00000 0.00015 1.96548 A85 1.95189 0.00050 -0.00215 0.00000 -0.00215 1.94974 A86 1.90789 0.00026 0.00119 0.00000 0.00119 1.90908 A87 1.80184 0.00014 0.00217 0.00000 0.00217 1.80401 A88 1.97380 -0.00150 -0.00372 0.00000 -0.00372 1.97008 A89 1.92106 0.00025 0.00018 0.00000 0.00018 1.92124 A90 1.94061 -0.00016 -0.00004 0.00000 -0.00004 1.94057 A91 1.94353 -0.00006 -0.00046 0.00000 -0.00046 1.94307 A92 1.90376 0.00019 0.00078 0.00000 0.00078 1.90454 A93 1.85973 0.00012 -0.00009 0.00000 -0.00008 1.85964 A94 1.89291 -0.00033 -0.00036 0.00000 -0.00036 1.89255 A95 1.97110 0.00006 -0.00021 0.00000 -0.00021 1.97089 A96 1.88751 -0.00002 -0.00155 0.00000 -0.00155 1.88596 A97 1.83235 0.00017 0.00079 0.00000 0.00079 1.83313 A98 1.88591 -0.00003 0.00098 0.00000 0.00098 1.88689 A99 1.94996 -0.00021 0.00015 0.00000 0.00015 1.95011 A100 1.93655 0.00004 -0.00026 0.00000 -0.00026 1.93629 A101 1.95518 0.00024 0.00120 0.00000 0.00121 1.95638 A102 1.87912 0.00013 0.00017 0.00000 0.00017 1.87929 A103 1.94980 -0.00126 -0.00165 0.00000 -0.00165 1.94815 A104 1.90115 -0.00028 -0.00065 0.00000 -0.00065 1.90050 A105 1.92549 0.00130 0.00100 0.00000 0.00099 1.92648 A106 1.84880 -0.00017 -0.00016 0.00000 -0.00016 1.84864 A107 1.91727 -0.00171 -0.00373 0.00000 -0.00374 1.91353 A108 1.88301 0.00227 0.00459 0.00000 0.00459 1.88760 A109 1.92294 -0.00006 0.00115 0.00000 0.00116 1.92410 A110 1.88923 -0.00151 -0.00304 0.00000 -0.00304 1.88619 A111 1.91891 0.00062 -0.00012 0.00000 -0.00012 1.91880 A112 1.93187 0.00038 0.00109 0.00000 0.00109 1.93296 A113 2.05945 -0.00030 -0.00050 0.00000 -0.00048 2.05897 A114 1.83895 0.00077 -0.00021 0.00000 -0.00021 1.83873 A115 1.89564 0.00006 -0.00017 0.00000 -0.00017 1.89548 A116 1.83351 0.00093 0.00108 0.00000 0.00108 1.83459 A117 2.16242 -0.00372 -0.00449 0.00000 -0.00448 2.15794 A118 2.03683 0.00201 0.00210 0.00000 0.00210 2.03893 A119 2.08380 0.00171 0.00245 0.00000 0.00245 2.08625 A120 2.19205 -0.00422 -0.00460 0.00000 -0.00460 2.18745 A121 1.81963 0.00051 0.00057 0.00000 0.00057 1.82019 A122 1.94172 -0.00027 -0.00056 0.00000 -0.00056 1.94116 A123 1.92945 -0.00057 -0.00054 0.00000 -0.00054 1.92891 A124 1.92051 0.00020 0.00084 0.00000 0.00084 1.92136 A125 1.92971 0.00006 -0.00023 0.00000 -0.00023 1.92948 A126 1.92085 0.00008 -0.00005 0.00000 -0.00005 1.92080 D1 -0.02580 0.00040 0.00098 0.00000 0.00098 -0.02482 D2 3.11087 0.00022 -0.00054 0.00000 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D21 -2.73270 0.00025 0.01459 0.00000 0.01459 -2.71810 D22 1.49185 -0.00129 0.01517 0.00000 0.01517 1.50701 D23 -2.63064 0.00124 0.01778 0.00000 0.01779 -2.61285 D24 -0.49802 -0.00037 0.01306 0.00000 0.01306 -0.48495 D25 1.50528 0.00087 0.01403 0.00000 0.01403 1.51931 D26 -0.83250 -0.00042 -0.00113 0.00000 -0.00113 -0.83363 D27 1.24735 -0.00033 -0.00165 0.00000 -0.00165 1.24571 D28 -2.94217 -0.00023 -0.00164 0.00000 -0.00164 -2.94381 D29 1.19335 -0.00030 -0.00107 0.00000 -0.00107 1.19229 D30 -3.00998 -0.00021 -0.00158 0.00000 -0.00158 -3.01156 D31 -0.91632 -0.00011 -0.00158 0.00000 -0.00158 -0.91790 D32 -2.99734 0.00025 0.00087 0.00000 0.00086 -2.99647 D33 -0.91749 0.00033 0.00035 0.00000 0.00035 -0.91713 D34 1.17617 0.00044 0.00036 0.00000 0.00036 1.17653 D35 0.62885 -0.00033 0.00759 0.00000 0.00759 0.63644 D36 2.76204 -0.00044 0.00752 0.00000 0.00752 2.76956 D37 -1.47298 0.00002 0.00912 0.00000 0.00912 -1.46386 D38 0.38832 -0.00001 0.00379 0.00000 0.00379 0.39211 D39 -2.74831 0.00018 0.00532 0.00000 0.00532 -2.74299 D40 -1.66448 -0.00011 0.00380 0.00000 0.00380 -1.66068 D41 1.48207 0.00008 0.00533 0.00000 0.00533 1.48740 D42 2.51614 -0.00008 0.00339 0.00000 0.00339 2.51953 D43 -0.62049 0.00011 0.00491 0.00000 0.00491 -0.61557 D44 -0.92589 -0.00032 -0.00174 0.00000 -0.00174 -0.92763 D45 -3.03882 0.00006 -0.00183 0.00000 -0.00183 -3.04065 D46 1.14171 -0.00005 -0.00175 0.00000 -0.00175 1.13996 D47 1.97195 -0.00256 -0.01547 0.00000 -0.01548 1.95647 D48 -2.25913 -0.00193 -0.01142 0.00000 -0.01142 -2.27055 D49 -0.17100 -0.00077 -0.01018 0.00000 -0.01018 -0.18117 D50 0.17376 0.00050 -0.00912 0.00000 -0.00912 0.16464 D51 -2.95600 -0.00135 -0.02335 0.00000 -0.02335 -2.97935 D52 0.89589 -0.00028 0.01785 0.00000 0.01785 0.91375 D53 2.96085 -0.00009 0.01842 0.00000 0.01842 2.97927 D54 -1.25906 -0.00021 0.01813 0.00000 0.01813 -1.24093 D55 2.97109 0.00166 0.01235 0.00000 0.01236 2.98345 D56 0.92240 -0.00004 0.00792 0.00000 0.00792 0.93032 D57 -1.17022 -0.00030 0.00744 0.00000 0.00743 -1.16279 D58 0.89383 0.00126 0.00916 0.00000 0.00916 0.90298 D59 -1.15487 -0.00044 0.00473 0.00000 0.00472 -1.15014 D60 3.03570 -0.00070 0.00424 0.00000 0.00424 3.03993 D61 -1.21310 0.00192 0.00950 0.00000 0.00950 -1.20360 D62 3.02139 0.00023 0.00507 0.00000 0.00507 3.02645 D63 0.92877 -0.00004 0.00458 0.00000 0.00458 0.93335 D64 0.55431 0.00149 -0.00817 0.00000 -0.00816 0.54615 D65 -1.48956 0.00045 -0.01225 0.00000 -0.01225 -1.50181 D66 2.73731 -0.00195 -0.01104 0.00000 -0.01104 2.72627 D67 -2.72957 0.00121 -0.00378 0.00000 -0.00378 -2.73334 D68 0.41201 -0.00029 -0.02825 0.00000 -0.02825 0.38376 D69 -0.66171 0.00094 -0.00482 0.00000 -0.00482 -0.66653 D70 2.47987 -0.00055 -0.02929 0.00000 -0.02929 2.45058 D71 1.39515 0.00220 -0.00457 0.00000 -0.00457 1.39058 D72 -1.74646 0.00071 -0.02904 0.00000 -0.02904 -1.77550 D73 1.07584 -0.00002 -0.00133 0.00000 -0.00133 1.07451 D74 -0.95572 0.00031 0.00055 0.00000 0.00055 -0.95517 D75 -3.10143 -0.00042 -0.00073 0.00000 -0.00074 -3.10217 D76 -1.04415 0.00130 0.00129 0.00000 0.00129 -1.04286 D77 -3.07571 0.00163 0.00317 0.00000 0.00317 -3.07254 D78 1.06176 0.00090 0.00189 0.00000 0.00188 1.06365 D79 3.09387 -0.00093 -0.00352 0.00000 -0.00351 3.09036 D80 1.06231 -0.00061 -0.00163 0.00000 -0.00163 1.06068 D81 -1.08340 -0.00133 -0.00292 0.00000 -0.00292 -1.08632 D82 0.53938 -0.00218 0.00408 0.00000 0.00408 0.54346 D83 -1.57551 0.00022 0.00826 0.00000 0.00826 -1.56726 D84 2.74277 0.00376 0.01299 0.00000 0.01299 2.75576 D85 1.34020 0.00324 0.01008 0.00000 0.01007 1.35027 D86 -2.87344 0.00254 0.00778 0.00000 0.00778 -2.86566 D87 -0.84371 0.00097 0.00527 0.00000 0.00527 -0.83844 D88 0.40084 0.00089 -0.00297 0.00000 -0.00297 0.39788 D89 2.46490 0.00068 -0.00423 0.00000 -0.00423 2.46068 D90 -1.78204 0.00053 -0.00459 0.00000 -0.00459 -1.78663 D91 2.44916 0.00055 -0.00459 0.00000 -0.00458 2.44458 D92 -1.76996 0.00034 -0.00585 0.00000 -0.00585 -1.77581 D93 0.26628 0.00019 -0.00621 0.00000 -0.00621 0.26007 D94 -1.74335 -0.00087 -0.00642 0.00000 -0.00642 -1.74977 D95 0.32071 -0.00108 -0.00768 0.00000 -0.00768 0.31303 D96 2.35696 -0.00123 -0.00805 0.00000 -0.00805 2.34891 D97 1.38944 0.00158 0.02036 0.00000 0.02036 1.40980 D98 -2.76326 0.00215 0.02248 0.00000 0.02248 -2.74078 D99 -0.72487 0.00070 0.01953 0.00000 0.01953 -0.70534 D100 -1.49926 0.00080 0.00032 0.00000 0.00032 -1.49894 D101 0.60002 -0.00080 0.00044 0.00000 0.00044 0.60046 D102 2.69481 -0.00035 -0.00021 0.00000 -0.00021 2.69460 D103 2.75981 0.00079 0.00130 0.00000 0.00130 2.76111 D104 -1.42409 -0.00081 0.00142 0.00000 0.00142 -1.42267 D105 0.67070 -0.00036 0.00077 0.00000 0.00077 0.67147 D106 0.70032 0.00041 0.00191 0.00000 0.00191 0.70223 D107 2.79960 -0.00119 0.00203 0.00000 0.00202 2.80163 D108 -1.38879 -0.00074 0.00138 0.00000 0.00138 -1.38742 D109 1.58426 -0.00001 -0.00921 0.00000 -0.00921 1.57505 D110 -0.60682 -0.00018 -0.01041 0.00000 -0.01041 -0.61723 D111 -2.68442 -0.00026 -0.00952 0.00000 -0.00952 -2.69394 D112 2.12418 0.00011 0.00270 0.00000 0.00269 2.12687 D113 -2.10311 -0.00134 -0.00039 0.00000 -0.00039 -2.10350 D114 0.00764 0.00049 0.00452 0.00000 0.00452 0.01216 D115 0.00786 0.00021 -0.00330 0.00000 -0.00330 0.00456 D116 -3.13371 0.00165 0.02021 0.00000 0.02021 -3.11350 D117 -2.98671 -0.00014 0.01318 0.00000 0.01318 -2.97353 D118 -0.94109 0.00006 0.01453 0.00000 0.01453 -0.92656 D119 1.23939 -0.00001 0.01336 0.00000 0.01336 1.25276 D120 3.02915 0.00089 0.00257 0.00000 0.00256 3.03171 D121 0.97712 0.00001 0.00089 0.00000 0.00089 0.97801 D122 -1.13509 0.00011 0.00152 0.00000 0.00152 -1.13356 D123 0.94322 0.00018 -0.00099 0.00000 -0.00099 0.94223 D124 -1.10880 -0.00071 -0.00266 0.00000 -0.00266 -1.11146 D125 3.06218 -0.00060 -0.00203 0.00000 -0.00203 3.06014 D126 -1.30205 0.00140 0.00581 0.00000 0.00581 -1.29624 D127 2.92911 0.00051 0.00413 0.00000 0.00413 2.93325 D128 0.81691 0.00062 0.00477 0.00000 0.00476 0.82167 D129 0.58448 0.00113 0.01179 0.00000 0.01179 0.59627 D130 -1.46814 0.00042 0.00704 0.00000 0.00703 -1.46111 D131 2.81828 0.00095 0.00577 0.00000 0.00577 2.82405 D132 1.80299 -0.00047 -0.01446 0.00000 -0.01447 1.78853 D133 -1.35680 -0.00025 -0.00893 0.00000 -0.00893 -1.36573 D134 -2.49749 0.00005 -0.01060 0.00000 -0.01060 -2.50810 D135 0.62591 0.00026 -0.00507 0.00000 -0.00507 0.62084 D136 -0.43779 -0.00029 -0.00970 0.00000 -0.00970 -0.44749 D137 2.68560 -0.00008 -0.00417 0.00000 -0.00416 2.68144 D138 1.14119 -0.00028 0.00168 0.00000 0.00168 1.14287 D139 -0.94494 -0.00026 0.00163 0.00000 0.00162 -0.94331 D140 -3.01338 -0.00038 0.00227 0.00000 0.00227 -3.01111 D141 -0.97041 -0.00058 0.00061 0.00000 0.00060 -0.96981 D142 -3.05653 -0.00056 0.00055 0.00000 0.00055 -3.05599 D143 1.15821 -0.00069 0.00120 0.00000 0.00119 1.15940 D144 -3.08354 -0.00001 0.00141 0.00000 0.00141 -3.08214 D145 1.11352 0.00001 0.00135 0.00000 0.00135 1.11487 D146 -0.95493 -0.00012 0.00200 0.00000 0.00200 -0.95293 D147 0.44840 0.00007 -0.00926 0.00000 -0.00926 0.43914 D148 -1.67332 -0.00027 -0.00998 0.00000 -0.00999 -1.68331 D149 2.59097 -0.00033 -0.01010 0.00000 -0.01011 2.58086 D150 0.85943 0.00001 0.00563 0.00000 0.00563 0.86506 D151 2.95453 0.00035 0.00554 0.00000 0.00554 2.96006 D152 -1.28136 0.00047 0.00622 0.00000 0.00622 -1.27514 D153 0.41640 0.00019 0.00639 0.00000 0.00639 0.42279 D154 2.50625 0.00008 0.00642 0.00000 0.00642 2.51266 D155 -1.75404 -0.00074 0.00543 0.00000 0.00542 -1.74862 D156 2.50346 0.00018 0.00499 0.00000 0.00499 2.50844 D157 -1.68988 0.00007 0.00501 0.00000 0.00501 -1.68487 D158 0.33301 -0.00075 0.00402 0.00000 0.00402 0.33703 D159 -1.64464 0.00008 0.00542 0.00000 0.00542 -1.63922 D160 0.44520 -0.00004 0.00545 0.00000 0.00544 0.45065 D161 2.46810 -0.00086 0.00446 0.00000 0.00445 2.47255 D162 2.74681 0.00002 0.00047 0.00000 0.00047 2.74728 D163 -1.39405 0.00009 0.00081 0.00000 0.00081 -1.39324 D164 0.71175 -0.00007 0.00198 0.00000 0.00198 0.71373 D165 -1.52613 0.00157 -0.00250 0.00000 -0.00251 -1.52864 D166 0.54773 -0.00004 -0.00608 0.00000 -0.00608 0.54165 D167 2.65189 -0.00001 -0.00750 0.00000 -0.00750 2.64439 D168 2.68015 0.00144 -0.00303 0.00000 -0.00303 2.67712 D169 -1.52917 -0.00017 -0.00661 0.00000 -0.00661 -1.53578 D170 0.57499 -0.00014 -0.00802 0.00000 -0.00802 0.56696 D171 0.65778 0.00108 -0.00302 0.00000 -0.00302 0.65476 D172 2.73165 -0.00053 -0.00660 0.00000 -0.00660 2.72505 D173 -1.44738 -0.00050 -0.00801 0.00000 -0.00801 -1.45539 D174 1.31442 0.00028 -0.00054 0.00000 -0.00053 1.31389 D175 -0.87255 -0.00008 -0.00163 0.00000 -0.00164 -0.87418 D176 -2.92745 -0.00033 -0.00128 0.00000 -0.00129 -2.92874 D177 -0.18776 0.00016 0.00946 0.00000 0.00946 -0.17830 D178 2.97249 -0.00007 0.00379 0.00000 0.00379 2.97627 D179 -2.78371 0.00000 -0.01951 0.00000 -0.01951 -2.80322 D180 -0.71437 0.00040 -0.01847 0.00000 -0.01847 -0.73284 D181 1.42541 -0.00009 -0.01930 0.00000 -0.01930 1.40611 Item Value Threshold Converged? Maximum Force 0.008556 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.213933 0.001800 NO RMS Displacement 0.040003 0.001200 NO Predicted change in Energy=-2.187269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:36:00 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.720075 -0.400316 1.207612 2 6 0 -3.343592 0.222493 -0.675484 3 6 0 -3.556572 1.673572 -0.229971 4 6 0 -3.530664 1.775200 1.294552 5 6 0 -4.406761 0.714111 1.884189 6 1 0 -4.565817 1.962202 -0.564502 7 1 0 -2.486359 1.618214 1.616380 8 1 0 -4.806539 0.846132 2.881117 9 1 0 -3.494597 0.111878 -1.747557 10 8 0 -4.298275 -0.661124 -0.083615 11 8 0 -2.026625 -0.169854 -0.339020 12 8 0 -2.575867 2.558201 -0.724690 13 1 0 -2.324227 2.289291 -1.627337 14 8 0 -3.980363 3.050424 1.726943 15 1 0 -3.439564 3.698081 1.243830 16 6 0 -5.631355 -1.423367 1.840325 17 8 0 -5.858558 -2.629105 1.284200 18 8 0 -6.186433 -1.161837 2.884978 19 6 0 -5.171177 -3.211655 0.162567 20 1 0 -4.089117 -3.200028 0.303796 21 1 0 -5.528626 -4.242149 0.136825 22 1 0 -5.432733 -2.707377 -0.768461 23 6 0 -0.206281 -0.525340 -1.948139 24 6 0 0.813876 -0.339493 0.238001 25 6 0 0.603191 -1.863013 0.288267 26 6 0 -0.811367 -2.239940 -0.242832 27 6 0 -1.383045 -1.139436 -1.170831 28 1 0 0.320081 -1.365973 -2.421845 29 1 0 0.635854 -2.177384 1.339893 30 1 0 -0.667748 -3.155943 -0.821686 31 1 0 -2.106636 -1.575448 -1.866795 32 1 0 0.072797 0.141839 0.883622 33 8 0 0.697073 0.172987 -1.084955 34 8 0 2.055561 0.096987 0.766358 35 8 0 1.565602 -2.560780 -0.488828 36 1 0 2.375946 -2.619773 0.058049 37 8 0 -1.716844 -2.536508 0.797642 38 1 0 -2.144895 -1.691851 1.028035 39 6 0 -0.635347 0.480677 -3.036249 40 8 0 0.188691 0.712626 -4.053867 41 8 0 -1.710350 1.052143 -3.012472 42 6 0 1.468643 0.057849 -4.187688 43 1 0 1.963153 0.580219 -5.004625 44 1 0 2.066011 0.174157 -3.286194 45 1 0 1.327923 -0.994002 -4.454943 46 6 0 3.908726 1.321912 -0.232437 47 6 0 4.491137 1.220704 2.138849 48 6 0 5.133952 -0.114000 1.731482 49 6 0 4.244846 -0.943814 0.767675 50 6 0 3.252636 -0.052605 -0.023286 51 1 0 4.865308 1.131915 -0.735888 52 1 0 5.294933 -0.705140 2.640629 53 1 0 4.906058 -1.451366 0.060250 54 1 0 3.014992 -0.500882 -0.986302 55 1 0 3.588542 1.037902 2.731660 56 8 0 4.146237 2.003257 0.986581 57 8 0 5.342346 1.967083 2.936294 58 1 0 6.195749 1.976163 2.465047 59 8 0 6.380892 0.243878 1.126453 60 1 0 6.977642 -0.518392 1.173929 61 8 0 3.543373 -1.976657 1.457746 62 1 0 2.825279 -1.521160 1.935226 63 6 0 3.133121 2.173530 -1.252363 64 8 0 2.315830 3.169871 -0.912619 65 8 0 3.302169 1.911582 -2.426540 66 6 0 1.873049 3.465679 0.428862 67 1 0 0.981658 4.078011 0.289184 68 1 0 1.620459 2.555844 0.969926 69 1 0 2.638236 4.021801 0.969708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1514270 0.0564384 0.0545136 Leave Link 202 at Wed Mar 26 16:36:00 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5312.8668267032 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:36:00 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.97D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 623 623 623 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:36:02 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:36:02 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000098 -0.001442 -0.001741 Rot= 1.000000 -0.000634 -0.000061 0.000112 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000017 0.002043 0.002261 Rot= 1.000000 0.000843 0.000080 -0.000143 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.28D-01 Max alpha theta= 1.787 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 16:36:04 2014, MaxMem= 1048576000 cpu: 15.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16508084182 DIIS: error= 6.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16508084182 IErMin= 1 ErrMin= 6.61D-05 ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-06 BMatP= 6.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 19.244 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=1.33D-03 OVMax= 2.37D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -2172.16506056894 Delta-E= 0.000020272883 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16508084182 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 6.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D+00 0.851D+00 Coeff: 0.149D+00 0.851D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.35D-04 DE= 2.03D-05 OVMax= 2.44D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2172.16503544658 Delta-E= 0.000025122356 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16503544658 IErMin= 1 ErrMin= 6.57D-05 ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-06 BMatP= 6.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.35D-04 DE= 2.51D-05 OVMax= 5.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -2172.16503735448 Delta-E= -0.000001907901 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16503735448 IErMin= 2 ErrMin= 5.37D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-06 BMatP= 6.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D+00 0.536D+00 Coeff: 0.464D+00 0.536D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=4.67D-04 DE=-1.91D-06 OVMax= 7.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.34D-06 CP: 1.00D+00 9.84D-01 E= -2172.16503987206 Delta-E= -0.000002517578 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16503987206 IErMin= 3 ErrMin= 3.33D-05 ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 5.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01 0.372D+00 0.616D+00 Coeff: 0.118D-01 0.372D+00 0.616D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.58D-04 DE=-2.52D-06 OVMax= 4.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.99D-07 CP: 1.00D+00 1.00D+00 6.00D-01 E= -2172.16504117752 Delta-E= -0.000001305465 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16504117752 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02 0.240D+00 0.424D+00 0.343D+00 Coeff: -0.591D-02 0.240D+00 0.424D+00 0.343D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=5.81D-05 DE=-1.31D-06 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.00D+00 6.27D-01 3.82D-01 E= -2172.16504131850 Delta-E= -0.000000140974 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16504131850 IErMin= 5 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.972D-01 0.173D+00 0.147D+00 0.585D+00 Coeff: -0.268D-02 0.972D-01 0.173D+00 0.147D+00 0.585D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=4.13D-06 DE=-1.41D-07 OVMax= 4.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 1.00D+00 1.00D+00 6.29D-01 3.92D-01 8.70D-01 E= -2172.16504131901 Delta-E= -0.000000000512 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16504131901 IErMin= 6 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-03 0.923D-02 0.172D-01 0.172D-01 0.300D+00 0.657D+00 Coeff: -0.364D-03 0.923D-02 0.172D-01 0.172D-01 0.300D+00 0.657D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.64D-06 DE=-5.12D-10 OVMax= 2.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.00D+00 6.29D-01 3.93D-01 9.28D-01 CP: 7.45D-01 E= -2172.16504131902 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16504131902 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 9.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-06-0.276D-02-0.440D-02-0.179D-02 0.148D+00 0.441D+00 Coeff-Com: 0.420D+00 Coeff: -0.115D-06-0.276D-02-0.440D-02-0.179D-02 0.148D+00 0.441D+00 Coeff: 0.420D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=7.46D-07 DE=-1.18D-11 OVMax= 1.30D-06 SCF Done: E(RB3LYP) = -2172.16504132 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0086 KE= 2.153560622118D+03 PE=-1.571214162820D+04 EE= 6.073549138057D+03 Leave Link 502 at Wed Mar 26 16:38:02 2014, MaxMem= 1048576000 cpu: 943.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:38:03 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:38:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:38:46 2014, MaxMem= 1048576000 cpu: 342.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.30345188D+00-1.63975711D+00-1.06760558D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457210 0.000429887 -0.000456354 2 6 -0.000951490 -0.000651779 0.001016246 3 6 0.000381495 -0.000460421 -0.000065613 4 6 -0.000081397 -0.000201636 0.000005036 5 6 0.000211315 -0.000210549 -0.000425523 6 1 -0.000218348 -0.000015519 -0.000108968 7 1 0.000368040 -0.000042208 0.000109675 8 1 -0.000026361 0.000151467 0.000498976 9 1 -0.000289040 0.000005728 -0.001089445 10 8 0.000408521 0.000683601 -0.000513426 11 8 0.000869858 0.000196538 0.000120677 12 8 0.000157890 0.000503782 -0.000105155 13 1 -0.000187265 -0.000158755 0.000066468 14 8 -0.000146497 0.000145342 0.000043088 15 1 0.000020489 -0.000062041 0.000117529 16 6 0.001514089 -0.000241522 0.000580056 17 8 -0.000866052 -0.000294601 -0.001131208 18 8 -0.000625506 0.000349100 0.000501386 19 6 0.000128304 -0.000009291 0.000643473 20 1 0.000499061 0.000169500 0.000092084 21 1 -0.000107923 -0.000633731 0.000093159 22 1 -0.000331131 0.000205464 -0.000376762 23 6 -0.001543644 -0.000272484 -0.000871692 24 6 0.001358541 -0.000907132 -0.001229866 25 6 -0.001220983 -0.000192489 -0.000142399 26 6 0.000464345 -0.000195466 0.000493479 27 6 0.000175073 0.000958475 0.000139667 28 1 0.000286611 -0.000278295 0.000129248 29 1 -0.000003792 -0.000169535 0.000214702 30 1 0.000051500 -0.000683676 -0.000451890 31 1 -0.000177707 -0.000302986 -0.000428501 32 1 -0.000227956 0.000854787 0.000282247 33 8 -0.000813328 0.000314322 0.001096599 34 8 0.000825667 0.000332382 0.000162776 35 8 0.000852582 0.000578586 -0.000118498 36 1 -0.000930905 -0.000649776 0.000424607 37 8 -0.000022389 0.000224577 0.000299679 38 1 -0.000196760 0.000002290 0.000092548 39 6 0.000157396 -0.000291298 0.001028914 40 8 0.000516668 -0.000154758 -0.000587658 41 8 -0.000159747 0.000289158 0.000058547 42 6 -0.000303390 0.000291614 -0.000205702 43 1 0.000168998 0.000247434 -0.000609586 44 1 0.000042732 0.000034136 0.000195049 45 1 0.000068589 -0.000321143 -0.000014379 46 6 -0.000220364 -0.000228845 0.000007173 47 6 0.000424976 0.000104839 -0.000727194 48 6 0.000253738 0.000113172 -0.000305164 49 6 -0.000566501 0.000552139 0.000619821 50 6 0.000225335 0.000960548 0.000120778 51 1 0.000491275 -0.000286811 -0.000615375 52 1 0.000227008 -0.000317946 0.000591382 53 1 0.000736607 0.000080181 -0.000359348 54 1 -0.000130683 -0.000129504 -0.000119854 55 1 -0.000874019 0.000201528 -0.000004647 56 8 -0.000702457 0.000516384 0.001029900 57 8 0.000278006 -0.000547976 -0.000085536 58 1 0.000110361 0.000542624 0.000114401 59 8 -0.000585434 -0.000554847 -0.000129200 60 1 -0.000015823 0.000074921 -0.000023291 61 8 0.000370328 -0.000452078 0.000327001 62 1 -0.000005095 -0.000405094 0.000125894 63 6 0.000691813 -0.000118179 0.000309117 64 8 -0.000072262 0.000669369 0.000344136 65 8 -0.000276538 -0.000055615 -0.000546966 66 6 0.000088409 -0.000242648 -0.000653406 67 1 -0.000561191 0.000267586 -0.000033463 68 1 0.000067172 -0.000640626 0.000325312 69 1 0.000406398 0.000329800 0.000115237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543644 RMS 0.000481898 Leave Link 716 at Wed Mar 26 16:38:46 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401248 RMS 0.000381925 Search for a local minimum. Step number 17 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38192D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 11 10 13 12 14 16 15 17 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00329 0.00414 0.00587 0.00613 Eigenvalues --- 0.00689 0.00753 0.00891 0.00998 0.01010 Eigenvalues --- 0.01025 0.01076 0.01141 0.01218 0.01319 Eigenvalues --- 0.01369 0.01388 0.01450 0.01470 0.01477 Eigenvalues --- 0.01511 0.01528 0.01556 0.01584 0.01698 Eigenvalues --- 0.01793 0.02052 0.02138 0.02210 0.02258 Eigenvalues --- 0.02528 0.02667 0.03014 0.03180 0.03268 Eigenvalues --- 0.03543 0.04066 0.04171 0.04427 0.04478 Eigenvalues --- 0.04513 0.04666 0.04752 0.04802 0.04930 Eigenvalues --- 0.05059 0.05118 0.05223 0.05225 0.05361 Eigenvalues --- 0.05651 0.05726 0.05924 0.06073 0.06168 Eigenvalues --- 0.06300 0.06488 0.06639 0.06721 0.06787 Eigenvalues --- 0.06835 0.06984 0.07077 0.07266 0.07586 Eigenvalues --- 0.07705 0.07922 0.08420 0.08847 0.09505 Eigenvalues --- 0.09515 0.09889 0.10052 0.10071 0.10162 Eigenvalues --- 0.10493 0.10807 0.10826 0.10838 0.11189 Eigenvalues --- 0.12829 0.13571 0.14226 0.14569 0.15549 Eigenvalues --- 0.15750 0.15875 0.15955 0.15982 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16010 0.16015 0.16033 Eigenvalues --- 0.16083 0.16406 0.16487 0.17283 0.17704 Eigenvalues --- 0.18090 0.18551 0.18786 0.19196 0.19433 Eigenvalues --- 0.19687 0.20001 0.20292 0.20345 0.22294 Eigenvalues --- 0.22326 0.23729 0.24134 0.24926 0.24982 Eigenvalues --- 0.24992 0.24999 0.25181 0.25605 0.25729 Eigenvalues --- 0.26093 0.26465 0.26668 0.27475 0.27763 Eigenvalues --- 0.27822 0.27939 0.28177 0.28478 0.29237 Eigenvalues --- 0.30056 0.30163 0.30332 0.30500 0.30527 Eigenvalues --- 0.30607 0.30754 0.30859 0.30893 0.30947 Eigenvalues --- 0.31012 0.31071 0.31232 0.31253 0.31297 Eigenvalues --- 0.31539 0.31592 0.31617 0.31710 0.31742 Eigenvalues --- 0.31792 0.31846 0.31887 0.31964 0.32690 Eigenvalues --- 0.33364 0.33916 0.37609 0.39189 0.39287 Eigenvalues --- 0.39734 0.40160 0.40541 0.40814 0.41024 Eigenvalues --- 0.41242 0.41788 0.42067 0.42415 0.42702 Eigenvalues --- 0.42861 0.42997 0.43228 0.43501 0.44364 Eigenvalues --- 0.44945 0.46053 0.46444 0.49774 0.52632 Eigenvalues --- 0.53440 0.53474 0.53539 0.53612 0.53736 Eigenvalues --- 0.53844 0.53906 0.54401 0.55030 0.60250 Eigenvalues --- 0.62573 0.75373 0.80754 0.86512 0.88832 Eigenvalues --- 0.89242 RFO step: Lambda=-5.01202343D-04 EMin= 2.70022472D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.04011225 RMS(Int)= 0.00033432 Iteration 2 RMS(Cart)= 0.00067680 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000972 ITry= 1 IFail=0 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53383 -0.00007 0.00000 0.00015 0.00015 2.53399 R2 2.61384 0.00007 0.00000 0.00044 0.00044 2.61429 R3 2.85179 0.00035 0.00000 0.00028 0.00028 2.85207 R4 2.89657 -0.00015 0.00000 -0.00040 -0.00040 2.89617 R5 2.05657 0.00111 0.00000 0.00384 0.00384 2.06041 R6 2.70073 -0.00066 0.00000 -0.00192 -0.00193 2.69880 R7 2.67351 0.00057 0.00000 0.00231 0.00231 2.67582 R8 2.88774 0.00021 0.00000 0.00049 0.00049 2.88823 R9 2.08195 0.00023 0.00000 0.00052 0.00052 2.08247 R10 2.66518 0.00021 0.00000 0.00074 0.00074 2.66592 R11 2.82900 -0.00016 0.00000 -0.00014 -0.00014 2.82886 R12 2.08624 0.00039 0.00000 0.00098 0.00098 2.08721 R13 2.68274 0.00016 0.00000 0.00065 0.00065 2.68338 R14 2.04503 0.00049 0.00000 0.00147 0.00147 2.04649 R15 2.70316 -0.00041 0.00000 -0.00126 -0.00126 2.70191 R16 1.84227 -0.00007 0.00000 0.00005 0.00005 1.84232 R17 1.83734 -0.00009 0.00000 -0.00019 -0.00019 1.83715 R18 2.54566 0.00090 0.00000 0.00203 0.00203 2.54769 R19 2.28946 0.00079 0.00000 0.00107 0.00107 2.29054 R20 2.71879 -0.00015 0.00000 -0.00027 -0.00027 2.71852 R21 2.06226 0.00051 0.00000 0.00177 0.00177 2.06403 R22 2.06175 0.00063 0.00000 0.00198 0.00198 2.06373 R23 2.06103 0.00050 0.00000 0.00133 0.00133 2.06236 R24 2.90680 -0.00049 0.00000 -0.00250 -0.00251 2.90429 R25 2.07708 0.00029 0.00000 0.00024 0.00024 2.07732 R26 2.70488 0.00102 0.00000 0.00154 0.00155 2.70643 R27 2.91542 0.00005 0.00000 -0.00072 -0.00072 2.91470 R28 2.90799 0.00094 0.00000 -0.00016 -0.00017 2.90781 R29 2.06811 0.00070 0.00000 0.00233 0.00233 2.07044 R30 2.69012 0.00016 0.00000 -0.00156 -0.00156 2.68856 R31 2.68012 0.00149 0.00000 0.00256 0.00256 2.68268 R32 2.94283 -0.00010 0.00000 0.00076 0.00076 2.94359 R33 2.07510 0.00025 0.00000 0.00061 0.00061 2.07571 R34 2.68380 -0.00018 0.00000 -0.00006 -0.00006 2.68374 R35 2.92701 0.00049 0.00000 0.00433 0.00434 2.93134 R36 2.06557 0.00082 0.00000 0.00253 0.00253 2.06810 R37 2.66607 0.00038 0.00000 0.00102 0.00102 2.66709 R38 2.06842 0.00051 0.00000 0.00148 0.00148 2.06990 R39 2.72468 0.00005 0.00000 -0.00066 -0.00066 2.72402 R40 1.85079 -0.00050 0.00000 -0.00126 -0.00126 1.84953 R41 1.84164 0.00011 0.00000 0.00034 0.00034 1.84197 R42 2.51297 0.00126 0.00000 0.00301 0.00301 2.51598 R43 2.30110 0.00028 0.00000 0.00034 0.00034 2.30144 R44 2.72862 -0.00009 0.00000 -0.00023 -0.00023 2.72840 R45 2.05694 0.00065 0.00000 0.00213 0.00213 2.05907 R46 2.05543 0.00019 0.00000 0.00099 0.00099 2.05642 R47 2.06804 0.00030 0.00000 0.00068 0.00068 2.06872 R48 2.90520 0.00008 0.00000 0.00013 0.00014 2.90534 R49 2.07406 0.00076 0.00000 0.00263 0.00263 2.07669 R50 2.67691 0.00059 0.00000 0.00144 0.00144 2.67835 R51 2.90740 0.00002 0.00000 0.00205 0.00205 2.90945 R52 2.90342 0.00033 0.00000 0.00194 0.00195 2.90537 R53 2.06968 0.00068 0.00000 0.00192 0.00192 2.07159 R54 2.71165 -0.00028 0.00000 0.00095 0.00095 2.71261 R55 2.61682 0.00025 0.00000 0.00028 0.00028 2.61710 R56 2.93244 -0.00038 0.00000 -0.00237 -0.00237 2.93007 R57 2.07174 0.00070 0.00000 0.00221 0.00221 2.07394 R58 2.70501 -0.00058 0.00000 -0.00145 -0.00145 2.70357 R59 2.93021 0.00079 0.00000 0.00189 0.00189 2.93209 R60 2.06600 0.00064 0.00000 0.00185 0.00185 2.06784 R61 2.69578 0.00066 0.00000 0.00134 0.00134 2.69712 R62 2.05696 0.00019 0.00000 0.00107 0.00107 2.05803 R63 1.84232 0.00005 0.00000 0.00030 0.00030 1.84262 R64 1.83159 -0.00007 0.00000 -0.00016 -0.00016 1.83143 R65 1.84297 -0.00013 0.00000 -0.00002 -0.00002 1.84295 R66 2.51844 0.00035 0.00000 0.00213 0.00213 2.52057 R67 2.29575 0.00050 0.00000 0.00043 0.00043 2.29618 R68 2.72745 -0.00028 0.00000 -0.00006 -0.00006 2.72739 R69 2.06061 0.00061 0.00000 0.00204 0.00204 2.06266 R70 2.05655 0.00068 0.00000 0.00157 0.00157 2.05812 R71 2.05911 0.00051 0.00000 0.00114 0.00114 2.06024 A1 2.16097 -0.00012 0.00000 -0.00045 -0.00046 2.16050 A2 2.08632 -0.00026 0.00000 0.00008 0.00007 2.08639 A3 2.03500 0.00039 0.00000 0.00071 0.00071 2.03570 A4 1.94257 0.00001 0.00000 0.00330 0.00331 1.94587 A5 1.95209 0.00018 0.00000 -0.00204 -0.00207 1.95003 A6 1.89944 -0.00049 0.00000 -0.00376 -0.00376 1.89568 A7 1.82599 -0.00012 0.00000 -0.00060 -0.00059 1.82540 A8 1.91267 0.00039 0.00000 0.00372 0.00372 1.91639 A9 1.93037 0.00007 0.00000 -0.00030 -0.00030 1.93007 A10 1.92898 -0.00018 0.00000 -0.00330 -0.00332 1.92566 A11 1.86194 -0.00005 0.00000 0.00065 0.00065 1.86258 A12 1.97711 0.00018 0.00000 0.00269 0.00270 1.97981 A13 1.87657 0.00013 0.00000 -0.00024 -0.00024 1.87634 A14 1.87176 0.00002 0.00000 0.00150 0.00151 1.87327 A15 1.94567 -0.00010 0.00000 -0.00154 -0.00154 1.94413 A16 1.91333 -0.00002 0.00000 -0.00112 -0.00113 1.91221 A17 1.87277 -0.00001 0.00000 -0.00014 -0.00014 1.87264 A18 1.93717 0.00015 0.00000 0.00187 0.00187 1.93904 A19 1.91556 0.00004 0.00000 0.00104 0.00104 1.91660 A20 1.90852 -0.00015 0.00000 -0.00163 -0.00162 1.90690 A21 1.91621 -0.00002 0.00000 0.00002 0.00002 1.91623 A22 2.12599 0.00003 0.00000 0.00031 0.00030 2.12629 A23 2.07135 0.00015 0.00000 0.00105 0.00106 2.07241 A24 2.08583 -0.00017 0.00000 -0.00136 -0.00135 2.08447 A25 2.06432 0.00007 0.00000 -0.00244 -0.00246 2.06186 A26 2.05838 0.00013 0.00000 0.00159 0.00159 2.05997 A27 1.90843 -0.00045 0.00000 -0.00165 -0.00165 1.90678 A28 1.84505 0.00000 0.00000 0.00015 0.00015 1.84520 A29 2.13594 0.00039 0.00000 -0.00006 -0.00010 2.13584 A30 2.08500 -0.00025 0.00000 -0.00021 -0.00025 2.08475 A31 2.06225 -0.00015 0.00000 0.00024 0.00020 2.06244 A32 2.21890 0.00024 0.00000 -0.00256 -0.00256 2.21634 A33 1.94821 -0.00010 0.00000 -0.00057 -0.00057 1.94764 A34 1.81760 0.00002 0.00000 0.00101 0.00101 1.81861 A35 1.94305 -0.00018 0.00000 -0.00123 -0.00123 1.94182 A36 1.91555 0.00006 0.00000 0.00029 0.00029 1.91585 A37 1.92126 0.00013 0.00000 0.00012 0.00011 1.92137 A38 1.91559 0.00007 0.00000 0.00045 0.00045 1.91604 A39 1.85335 0.00003 0.00000 -0.00074 -0.00074 1.85261 A40 1.95287 -0.00029 0.00000 -0.00085 -0.00087 1.95201 A41 1.98665 -0.00030 0.00000 -0.00119 -0.00118 1.98547 A42 1.90795 -0.00001 0.00000 -0.00118 -0.00118 1.90677 A43 1.90491 0.00026 0.00000 0.00529 0.00529 1.91020 A44 1.85742 0.00033 0.00000 -0.00114 -0.00113 1.85629 A45 1.90018 -0.00014 0.00000 0.00089 0.00090 1.90107 A46 1.95578 -0.00015 0.00000 0.00337 0.00332 1.95910 A47 1.99587 0.00118 0.00000 0.00057 0.00059 1.99646 A48 1.91171 -0.00037 0.00000 -0.00459 -0.00457 1.90714 A49 1.81082 -0.00072 0.00000 -0.00183 -0.00184 1.80898 A50 1.88310 0.00011 0.00000 0.00088 0.00089 1.88399 A51 1.93142 0.00014 0.00000 0.00315 0.00311 1.93453 A52 1.88667 0.00009 0.00000 0.00075 0.00077 1.88744 A53 1.95602 0.00014 0.00000 -0.00306 -0.00307 1.95295 A54 1.85911 -0.00014 0.00000 -0.00160 -0.00159 1.85752 A55 1.88601 -0.00004 0.00000 0.00403 0.00405 1.89006 A56 1.94250 -0.00021 0.00000 -0.00319 -0.00320 1.93930 A57 1.94724 0.00015 0.00000 0.00292 0.00290 1.95014 A58 1.83806 0.00001 0.00000 0.00057 0.00057 1.83863 A59 1.96313 -0.00014 0.00000 -0.00295 -0.00293 1.96020 A60 1.90353 0.00000 0.00000 0.00100 0.00102 1.90455 A61 1.93299 -0.00010 0.00000 -0.00168 -0.00168 1.93131 A62 1.87416 0.00009 0.00000 0.00028 0.00028 1.87443 A63 1.94705 0.00004 0.00000 0.00017 0.00017 1.94722 A64 1.87470 -0.00030 0.00000 -0.00129 -0.00129 1.87341 A65 1.92018 0.00012 0.00000 0.00089 0.00089 1.92107 A66 1.87974 0.00026 0.00000 0.00138 0.00138 1.88113 A67 1.92139 -0.00011 0.00000 -0.00140 -0.00140 1.92000 A68 1.91976 -0.00002 0.00000 0.00026 0.00027 1.92002 A69 2.02259 0.00044 0.00000 0.00602 0.00598 2.02858 A70 2.08394 0.00240 0.00000 0.00046 0.00046 2.08440 A71 1.85954 -0.00077 0.00000 -0.00010 -0.00010 1.85945 A72 1.84841 0.00031 0.00000 0.00168 0.00168 1.85009 A73 2.07273 0.00165 0.00000 0.00727 0.00727 2.07999 A74 2.13860 -0.00077 0.00000 -0.00399 -0.00399 2.13460 A75 2.07161 -0.00088 0.00000 -0.00332 -0.00332 2.06829 A76 2.14257 0.00194 0.00000 0.00814 0.00814 2.15071 A77 1.82829 -0.00012 0.00000 -0.00082 -0.00082 1.82747 A78 1.94071 -0.00011 0.00000 -0.00178 -0.00178 1.93893 A79 1.92251 0.00017 0.00000 0.00252 0.00252 1.92503 A80 1.89781 0.00015 0.00000 0.00077 0.00076 1.89858 A81 1.91388 -0.00005 0.00000 -0.00081 -0.00081 1.91308 A82 1.95606 -0.00005 0.00000 0.00004 0.00005 1.95611 A83 1.85416 -0.00007 0.00000 -0.00311 -0.00311 1.85104 A84 1.96548 -0.00012 0.00000 -0.00360 -0.00361 1.96187 A85 1.94974 0.00033 0.00000 0.00248 0.00248 1.95222 A86 1.90908 0.00028 0.00000 0.00421 0.00420 1.91328 A87 1.80401 -0.00004 0.00000 -0.00114 -0.00114 1.80287 A88 1.97008 -0.00035 0.00000 0.00125 0.00126 1.97134 A89 1.92124 0.00008 0.00000 0.00040 0.00040 1.92164 A90 1.94057 0.00023 0.00000 0.00210 0.00210 1.94267 A91 1.94307 -0.00006 0.00000 0.00069 0.00068 1.94375 A92 1.90454 -0.00015 0.00000 -0.00526 -0.00526 1.89928 A93 1.85964 0.00007 0.00000 -0.00010 -0.00010 1.85954 A94 1.89255 -0.00019 0.00000 0.00196 0.00196 1.89452 A95 1.97089 0.00003 0.00000 0.00012 0.00010 1.97099 A96 1.88596 0.00009 0.00000 0.00311 0.00310 1.88906 A97 1.83313 0.00016 0.00000 -0.00013 -0.00012 1.83302 A98 1.88689 -0.00003 0.00000 0.00102 0.00103 1.88791 A99 1.95011 -0.00030 0.00000 -0.00438 -0.00438 1.94573 A100 1.93629 0.00005 0.00000 0.00047 0.00047 1.93676 A101 1.95638 -0.00012 0.00000 -0.00227 -0.00234 1.95404 A102 1.87929 -0.00004 0.00000 -0.00604 -0.00603 1.87326 A103 1.94815 -0.00042 0.00000 0.00327 0.00327 1.95142 A104 1.90050 -0.00006 0.00000 -0.00219 -0.00221 1.89829 A105 1.92648 0.00079 0.00000 0.00807 0.00809 1.93457 A106 1.84864 -0.00017 0.00000 -0.00135 -0.00134 1.84729 A107 1.91353 -0.00051 0.00000 0.00035 0.00037 1.91390 A108 1.88760 0.00043 0.00000 0.00045 0.00045 1.88805 A109 1.92410 0.00004 0.00000 -0.00101 -0.00101 1.92308 A110 1.88619 -0.00004 0.00000 0.00037 0.00034 1.88653 A111 1.91880 0.00008 0.00000 -0.00037 -0.00037 1.91842 A112 1.93296 -0.00001 0.00000 0.00026 0.00027 1.93323 A113 2.05897 -0.00019 0.00000 -0.00125 -0.00129 2.05768 A114 1.83873 0.00079 0.00000 0.00436 0.00436 1.84309 A115 1.89548 0.00007 0.00000 0.00055 0.00055 1.89603 A116 1.83459 0.00075 0.00000 0.00308 0.00308 1.83767 A117 2.15794 -0.00068 0.00000 0.00290 0.00288 2.16082 A118 2.03893 0.00066 0.00000 0.00021 0.00019 2.03912 A119 2.08625 0.00002 0.00000 -0.00299 -0.00301 2.08324 A120 2.18745 -0.00077 0.00000 0.00263 0.00264 2.19008 A121 1.82019 0.00018 0.00000 0.00054 0.00054 1.82074 A122 1.94116 -0.00014 0.00000 -0.00013 -0.00013 1.94103 A123 1.92891 -0.00023 0.00000 -0.00054 -0.00054 1.92837 A124 1.92136 0.00010 0.00000 -0.00011 -0.00011 1.92124 A125 1.92948 0.00006 0.00000 0.00036 0.00036 1.92983 A126 1.92080 0.00005 0.00000 -0.00009 -0.00009 1.92072 D1 -0.02482 0.00010 0.00000 0.00546 0.00546 -0.01936 D2 3.11033 0.00017 0.00000 0.00604 0.00604 3.11638 D3 -3.11917 -0.00012 0.00000 -0.00366 -0.00366 -3.12283 D4 0.01598 -0.00005 0.00000 -0.00308 -0.00308 0.01290 D5 0.13919 -0.00015 0.00000 0.00330 0.00330 0.14249 D6 -3.04837 0.00005 0.00000 0.01217 0.01217 -3.03620 D7 -3.00212 0.00007 0.00000 0.01875 0.01876 -2.98336 D8 0.14190 0.00047 0.00000 0.03555 0.03555 0.17746 D9 0.18337 -0.00012 0.00000 0.01030 0.01030 0.19367 D10 -2.95580 0.00028 0.00000 0.02710 0.02710 -2.92869 D11 3.00589 0.00002 0.00000 0.01220 0.01219 3.01809 D12 0.97088 -0.00001 0.00000 0.01384 0.01384 0.98472 D13 -1.17637 0.00004 0.00000 0.01360 0.01360 -1.16277 D14 0.97032 0.00005 0.00000 0.01212 0.01212 0.98244 D15 -1.06470 0.00002 0.00000 0.01376 0.01377 -1.05093 D16 3.07124 0.00007 0.00000 0.01352 0.01353 3.08477 D17 -1.16765 0.00018 0.00000 0.01644 0.01643 -1.15122 D18 3.08052 0.00016 0.00000 0.01808 0.01808 3.09860 D19 0.93327 0.00021 0.00000 0.01784 0.01784 0.95112 D20 -0.61321 -0.00003 0.00000 -0.01194 -0.01194 -0.62515 D21 -2.71810 -0.00006 0.00000 -0.01445 -0.01445 -2.73255 D22 1.50701 -0.00048 0.00000 -0.01835 -0.01835 1.48866 D23 -2.61285 -0.00019 0.00000 -0.03189 -0.03189 -2.64475 D24 -0.48495 -0.00025 0.00000 -0.02788 -0.02788 -0.51283 D25 1.51931 -0.00013 0.00000 -0.02661 -0.02660 1.49270 D26 -0.83363 0.00001 0.00000 -0.00327 -0.00326 -0.83690 D27 1.24571 0.00005 0.00000 -0.00273 -0.00272 1.24298 D28 -2.94381 0.00012 0.00000 -0.00171 -0.00170 -2.94551 D29 1.19229 -0.00007 0.00000 -0.00440 -0.00440 1.18789 D30 -3.01156 -0.00003 0.00000 -0.00385 -0.00385 -3.01541 D31 -0.91790 0.00003 0.00000 -0.00283 -0.00283 -0.92073 D32 -2.99647 -0.00011 0.00000 -0.00553 -0.00552 -3.00200 D33 -0.91713 -0.00007 0.00000 -0.00498 -0.00498 -0.92212 D34 1.17653 -0.00001 0.00000 -0.00396 -0.00396 1.17257 D35 0.63644 0.00004 0.00000 -0.00648 -0.00648 0.62996 D36 2.76956 -0.00006 0.00000 -0.00787 -0.00788 2.76169 D37 -1.46386 0.00005 0.00000 -0.00811 -0.00811 -1.47196 D38 0.39211 0.00002 0.00000 -0.00456 -0.00456 0.38755 D39 -2.74299 -0.00005 0.00000 -0.00515 -0.00515 -2.74814 D40 -1.66068 0.00001 0.00000 -0.00434 -0.00434 -1.66502 D41 1.48740 -0.00005 0.00000 -0.00494 -0.00493 1.48247 D42 2.51953 0.00010 0.00000 -0.00399 -0.00399 2.51554 D43 -0.61557 0.00003 0.00000 -0.00459 -0.00459 -0.62016 D44 -0.92763 -0.00010 0.00000 -0.00318 -0.00318 -0.93081 D45 -3.04065 -0.00007 0.00000 -0.00191 -0.00190 -3.04255 D46 1.13996 -0.00002 0.00000 -0.00218 -0.00218 1.13778 D47 1.95647 0.00011 0.00000 -0.00578 -0.00577 1.95070 D48 -2.27055 0.00027 0.00000 -0.00479 -0.00479 -2.27534 D49 -0.18117 0.00014 0.00000 -0.00474 -0.00474 -0.18591 D50 0.16464 0.00042 0.00000 0.02312 0.02312 0.18777 D51 -2.97935 0.00003 0.00000 0.00653 0.00653 -2.97282 D52 0.91375 -0.00032 0.00000 -0.03297 -0.03297 0.88077 D53 2.97927 -0.00028 0.00000 -0.03232 -0.03232 2.94695 D54 -1.24093 -0.00028 0.00000 -0.03180 -0.03181 -1.27273 D55 2.98345 -0.00012 0.00000 0.00211 0.00211 2.98556 D56 0.93032 0.00006 0.00000 0.00273 0.00273 0.93305 D57 -1.16279 -0.00002 0.00000 0.00238 0.00238 -1.16040 D58 0.90298 0.00003 0.00000 0.00447 0.00448 0.90746 D59 -1.15014 0.00021 0.00000 0.00509 0.00510 -1.14504 D60 3.03993 0.00014 0.00000 0.00475 0.00475 3.04469 D61 -1.20360 0.00004 0.00000 0.00748 0.00747 -1.19613 D62 3.02645 0.00022 0.00000 0.00809 0.00810 3.03455 D63 0.93335 0.00015 0.00000 0.00775 0.00775 0.94110 D64 0.54615 0.00011 0.00000 0.00861 0.00861 0.55475 D65 -1.50181 0.00026 0.00000 0.01078 0.01078 -1.49102 D66 2.72627 -0.00022 0.00000 0.00578 0.00579 2.73206 D67 -2.73334 0.00021 0.00000 0.03099 0.03099 -2.70236 D68 0.38376 0.00002 0.00000 0.02873 0.02873 0.41249 D69 -0.66653 0.00024 0.00000 0.03295 0.03295 -0.63358 D70 2.45058 0.00005 0.00000 0.03069 0.03070 2.48127 D71 1.39058 0.00054 0.00000 0.03367 0.03367 1.42425 D72 -1.77550 0.00035 0.00000 0.03141 0.03142 -1.74408 D73 1.07451 0.00000 0.00000 0.01251 0.01250 1.08701 D74 -0.95517 0.00004 0.00000 0.01226 0.01225 -0.94292 D75 -3.10217 0.00015 0.00000 0.01776 0.01775 -3.08442 D76 -1.04286 0.00066 0.00000 0.01550 0.01550 -1.02736 D77 -3.07254 0.00070 0.00000 0.01525 0.01525 -3.05729 D78 1.06365 0.00080 0.00000 0.02075 0.02074 1.08439 D79 3.09036 -0.00029 0.00000 0.01116 0.01115 3.10151 D80 1.06068 -0.00024 0.00000 0.01090 0.01090 1.07158 D81 -1.08632 -0.00014 0.00000 0.01640 0.01640 -1.06992 D82 0.54346 -0.00058 0.00000 -0.01630 -0.01633 0.52712 D83 -1.56726 -0.00005 0.00000 -0.01649 -0.01650 -1.58376 D84 2.75576 0.00091 0.00000 -0.01254 -0.01256 2.74321 D85 1.35027 0.00091 0.00000 0.01833 0.01831 1.36858 D86 -2.86566 0.00089 0.00000 0.01852 0.01852 -2.84714 D87 -0.83844 0.00018 0.00000 0.01281 0.01283 -0.82561 D88 0.39788 -0.00003 0.00000 -0.00225 -0.00227 0.39561 D89 2.46068 0.00005 0.00000 0.00082 0.00081 2.46149 D90 -1.78663 0.00009 0.00000 -0.00002 -0.00003 -1.78666 D91 2.44458 0.00007 0.00000 -0.00061 -0.00063 2.44395 D92 -1.77581 0.00015 0.00000 0.00245 0.00245 -1.77336 D93 0.26007 0.00019 0.00000 0.00161 0.00161 0.26168 D94 -1.74977 -0.00027 0.00000 -0.00311 -0.00313 -1.75290 D95 0.31303 -0.00019 0.00000 -0.00005 -0.00005 0.31298 D96 2.34891 -0.00015 0.00000 -0.00089 -0.00089 2.34802 D97 1.40980 0.00055 0.00000 0.01619 0.01621 1.42601 D98 -2.74078 0.00079 0.00000 0.02094 0.02092 -2.71986 D99 -0.70534 0.00048 0.00000 0.01963 0.01962 -0.68572 D100 -1.49894 0.00003 0.00000 -0.00469 -0.00469 -1.50363 D101 0.60046 0.00006 0.00000 -0.00444 -0.00445 0.59601 D102 2.69460 0.00008 0.00000 -0.00515 -0.00515 2.68945 D103 2.76111 -0.00007 0.00000 -0.00768 -0.00768 2.75343 D104 -1.42267 -0.00004 0.00000 -0.00743 -0.00744 -1.43011 D105 0.67147 -0.00002 0.00000 -0.00814 -0.00814 0.66333 D106 0.70223 -0.00011 0.00000 -0.00764 -0.00765 0.69458 D107 2.80163 -0.00008 0.00000 -0.00739 -0.00740 2.79422 D108 -1.38742 -0.00007 0.00000 -0.00810 -0.00810 -1.39552 D109 1.57505 0.00005 0.00000 0.00848 0.00847 1.58353 D110 -0.61723 0.00004 0.00000 0.00817 0.00818 -0.60905 D111 -2.69394 0.00005 0.00000 0.00774 0.00774 -2.68620 D112 2.12687 -0.00006 0.00000 -0.01448 -0.01447 2.11240 D113 -2.10350 -0.00014 0.00000 -0.01359 -0.01360 -2.11710 D114 0.01216 0.00014 0.00000 -0.01360 -0.01360 -0.00144 D115 0.00456 -0.00015 0.00000 -0.01571 -0.01571 -0.01115 D116 -3.11350 0.00003 0.00000 -0.01353 -0.01353 -3.12703 D117 -2.97353 -0.00017 0.00000 -0.01956 -0.01957 -2.99309 D118 -0.92656 -0.00011 0.00000 -0.02001 -0.02001 -0.94657 D119 1.25276 -0.00012 0.00000 -0.01940 -0.01940 1.23335 D120 3.03171 0.00030 0.00000 -0.00511 -0.00511 3.02660 D121 0.97801 0.00008 0.00000 -0.00605 -0.00605 0.97197 D122 -1.13356 0.00007 0.00000 -0.00637 -0.00637 -1.13993 D123 0.94223 0.00006 0.00000 -0.00619 -0.00619 0.93604 D124 -1.11146 -0.00015 0.00000 -0.00714 -0.00713 -1.11859 D125 3.06014 -0.00016 0.00000 -0.00746 -0.00745 3.05270 D126 -1.29624 0.00036 0.00000 -0.00698 -0.00698 -1.30322 D127 2.93325 0.00015 0.00000 -0.00793 -0.00792 2.92533 D128 0.82167 0.00014 0.00000 -0.00825 -0.00824 0.81343 D129 0.59627 0.00024 0.00000 -0.00827 -0.00827 0.58800 D130 -1.46111 0.00021 0.00000 -0.00492 -0.00491 -1.46602 D131 2.82405 0.00029 0.00000 -0.00686 -0.00686 2.81718 D132 1.78853 -0.00015 0.00000 0.00947 0.00947 1.79799 D133 -1.36573 0.00007 0.00000 0.02051 0.02051 -1.34521 D134 -2.50810 -0.00011 0.00000 0.00632 0.00631 -2.50178 D135 0.62084 0.00012 0.00000 0.01736 0.01736 0.63820 D136 -0.44749 0.00002 0.00000 0.01126 0.01125 -0.43624 D137 2.68144 0.00025 0.00000 0.02230 0.02230 2.70374 D138 1.14287 -0.00015 0.00000 -0.00314 -0.00313 1.13974 D139 -0.94331 -0.00020 0.00000 -0.00656 -0.00656 -0.94987 D140 -3.01111 -0.00039 0.00000 -0.00854 -0.00854 -3.01965 D141 -0.96981 -0.00017 0.00000 0.00183 0.00185 -0.96796 D142 -3.05599 -0.00022 0.00000 -0.00160 -0.00158 -3.05757 D143 1.15940 -0.00041 0.00000 -0.00358 -0.00356 1.15584 D144 -3.08214 -0.00005 0.00000 -0.00259 -0.00258 -3.08472 D145 1.11487 -0.00010 0.00000 -0.00601 -0.00601 1.10885 D146 -0.95293 -0.00029 0.00000 -0.00799 -0.00799 -0.96092 D147 0.43914 -0.00012 0.00000 0.00910 0.00911 0.44825 D148 -1.68331 -0.00027 0.00000 0.01077 0.01078 -1.67253 D149 2.58086 -0.00017 0.00000 0.01264 0.01265 2.59352 D150 0.86506 0.00022 0.00000 0.01069 0.01069 0.87576 D151 2.96006 0.00033 0.00000 0.01150 0.01150 2.97156 D152 -1.27514 0.00010 0.00000 0.00629 0.00628 -1.26886 D153 0.42279 0.00008 0.00000 -0.01593 -0.01592 0.40688 D154 2.51266 -0.00010 0.00000 -0.02391 -0.02390 2.48877 D155 -1.74862 -0.00055 0.00000 -0.02735 -0.02733 -1.77595 D156 2.50844 0.00019 0.00000 -0.01130 -0.01129 2.49715 D157 -1.68487 0.00002 0.00000 -0.01928 -0.01927 -1.70414 D158 0.33703 -0.00044 0.00000 -0.02271 -0.02271 0.31432 D159 -1.63922 0.00005 0.00000 -0.01281 -0.01281 -1.65203 D160 0.45065 -0.00012 0.00000 -0.02080 -0.02079 0.42986 D161 2.47255 -0.00058 0.00000 -0.02423 -0.02423 2.44833 D162 2.74728 0.00009 0.00000 0.00161 0.00161 2.74890 D163 -1.39324 0.00006 0.00000 -0.00084 -0.00085 -1.39409 D164 0.71373 -0.00014 0.00000 -0.00221 -0.00220 0.71153 D165 -1.52864 0.00038 0.00000 0.01721 0.01721 -1.51143 D166 0.54165 -0.00001 0.00000 0.01808 0.01809 0.55973 D167 2.64439 0.00006 0.00000 0.01800 0.01801 2.66240 D168 2.67712 0.00054 0.00000 0.02754 0.02755 2.70467 D169 -1.53578 0.00015 0.00000 0.02841 0.02843 -1.50735 D170 0.56696 0.00022 0.00000 0.02834 0.02835 0.59531 D171 0.65476 0.00034 0.00000 0.02591 0.02592 0.68068 D172 2.72505 -0.00005 0.00000 0.02678 0.02679 2.75184 D173 -1.45539 0.00001 0.00000 0.02671 0.02671 -1.42868 D174 1.31389 0.00014 0.00000 0.00090 0.00090 1.31479 D175 -0.87418 0.00001 0.00000 -0.00460 -0.00461 -0.87879 D176 -2.92874 -0.00023 0.00000 -0.00541 -0.00541 -2.93415 D177 -0.17830 0.00022 0.00000 0.00636 0.00635 -0.17196 D178 2.97627 -0.00002 0.00000 -0.00499 -0.00499 2.97129 D179 -2.80322 0.00022 0.00000 0.03133 0.03134 -2.77188 D180 -0.73284 0.00037 0.00000 0.03145 0.03145 -0.70139 D181 1.40611 0.00017 0.00000 0.03087 0.03087 1.43699 Item Value Threshold Converged? Maximum Force 0.002401 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.158229 0.001800 NO RMS Displacement 0.040222 0.001200 NO Predicted change in Energy=-2.611703D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:38:46 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.733325 -0.410137 1.177043 2 6 0 -3.345742 0.254229 -0.680382 3 6 0 -3.560785 1.694640 -0.203112 4 6 0 -3.535150 1.757588 1.323762 5 6 0 -4.413995 0.683298 1.884515 6 1 0 -4.571002 1.989466 -0.530123 7 1 0 -2.490652 1.590780 1.641771 8 1 0 -4.810222 0.789097 2.886816 9 1 0 -3.483487 0.165849 -1.758352 10 8 0 -4.310058 -0.637892 -0.120194 11 8 0 -2.033759 -0.146916 -0.329966 12 8 0 -2.583357 2.594638 -0.677285 13 1 0 -2.327660 2.343153 -1.583836 14 8 0 -3.984004 3.021194 1.790867 15 1 0 -3.441142 3.681326 1.327561 16 6 0 -5.643446 -1.449773 1.784226 17 8 0 -5.859670 -2.647336 1.203983 18 8 0 -6.221559 -1.203413 2.820701 19 6 0 -5.141165 -3.213447 0.093677 20 1 0 -4.061230 -3.176475 0.252907 21 1 0 -5.474355 -4.252944 0.060999 22 1 0 -5.399526 -2.713218 -0.841244 23 6 0 -0.207044 -0.525244 -1.924277 24 6 0 0.818541 -0.332618 0.263740 25 6 0 0.587276 -1.852420 0.330577 26 6 0 -0.828598 -2.221546 -0.203670 27 6 0 -1.389590 -1.126509 -1.148341 28 1 0 0.316804 -1.372968 -2.388322 29 1 0 0.609848 -2.155723 1.386049 30 1 0 -0.692004 -3.147992 -0.770002 31 1 0 -2.110522 -1.566566 -1.845752 32 1 0 0.088007 0.166703 0.909804 33 8 0 0.697169 0.172990 -1.060559 34 8 0 2.069875 0.093243 0.781538 35 8 0 1.550704 -2.568612 -0.428223 36 1 0 2.348499 -2.643314 0.133786 37 8 0 -1.740167 -2.494626 0.838645 38 1 0 -2.166713 -1.644586 1.052164 39 6 0 -0.627029 0.479180 -3.016856 40 8 0 0.178993 0.681318 -4.057093 41 8 0 -1.686799 1.077981 -2.977783 42 6 0 1.448948 0.012970 -4.215516 43 1 0 1.916568 0.505877 -5.067355 44 1 0 2.078452 0.155443 -3.339373 45 1 0 1.294607 -1.046594 -4.443359 46 6 0 3.908983 1.314924 -0.247008 47 6 0 4.493317 1.226546 2.124457 48 6 0 5.141672 -0.109782 1.727429 49 6 0 4.261154 -0.945377 0.762752 50 6 0 3.257408 -0.059190 -0.021224 51 1 0 4.862771 1.119032 -0.756495 52 1 0 5.302678 -0.697887 2.639943 53 1 0 4.932026 -1.433184 0.049049 54 1 0 3.007745 -0.513299 -0.979092 55 1 0 3.584631 1.045115 2.710217 56 8 0 4.150922 2.004240 0.967534 57 8 0 5.336132 1.977721 2.926561 58 1 0 6.192713 1.997140 2.461095 59 8 0 6.387766 0.247881 1.122343 60 1 0 6.986853 -0.512129 1.174661 61 8 0 3.582798 -2.000496 1.443642 62 1 0 2.858113 -1.567412 1.931878 63 6 0 3.127443 2.158546 -1.270680 64 8 0 2.317784 3.165295 -0.939008 65 8 0 3.273908 1.873121 -2.442651 66 6 0 1.891562 3.491023 0.400872 67 1 0 0.981791 4.077364 0.259744 68 1 0 1.671493 2.591462 0.974040 69 1 0 2.652967 4.081953 0.910454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1519230 0.0563358 0.0544846 Leave Link 202 at Wed Mar 26 16:38:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5311.4173045691 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:38:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.01D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 622 622 623 623 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:38:48 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:38:48 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.003066 -0.002267 -0.000536 Rot= 1.000000 -0.000458 0.000320 -0.000010 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10797518298 Leave Link 401 at Wed Mar 26 16:38:51 2014, MaxMem= 1048576000 cpu: 28.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.15851533876 DIIS: error= 8.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15851533876 IErMin= 1 ErrMin= 8.87D-04 ErrMax= 8.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-03 BMatP= 3.59D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.337 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=7.17D-03 OVMax= 1.11D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.63D-04 CP: 1.00D+00 E= -2172.16507233510 Delta-E= -0.006556996340 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16507233510 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-05 BMatP= 3.59D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.517D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.516D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=1.55D-03 DE=-6.56D-03 OVMax= 2.43D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.19D-05 CP: 1.00D+00 1.06D+00 E= -2172.16507434644 Delta-E= -0.000002011338 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16507434644 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 7.55D-05 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: -0.460D-01 0.632D+00 0.415D+00 Coeff-En: 0.000D+00 0.493D+00 0.507D+00 Coeff: -0.181D-01 0.548D+00 0.471D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=1.66D-03 DE=-2.01D-06 OVMax= 2.65D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.07D+00 3.91D-01 E= -2172.16515569649 Delta-E= -0.000081350046 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16515569649 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 7.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.198D-01 0.227D+00 0.320D+00 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.190D+00 0.810D+00 Coeff: -0.198D-01 0.227D+00 0.320D+00 0.473D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=7.58D-04 DE=-8.14D-05 OVMax= 1.23D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16513491062 Delta-E= 0.000020785867 Rises=F Damp=F DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16513491062 IErMin= 1 ErrMin= 7.15D-05 ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-06 BMatP= 6.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=7.58D-04 DE= 2.08D-05 OVMax= 7.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 E= -2172.16513590358 Delta-E= -0.000000992959 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16513590358 IErMin= 2 ErrMin= 6.31D-05 ErrMax= 6.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-06 BMatP= 6.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D+00 0.503D+00 Coeff: 0.497D+00 0.503D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=5.05D-04 DE=-9.93D-07 OVMax= 8.68D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.43D-06 CP: 1.00D+00 9.71D-01 E= -2172.16513902738 Delta-E= -0.000003123802 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16513902738 IErMin= 3 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 6.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-01 0.379D+00 0.595D+00 Coeff: 0.263D-01 0.379D+00 0.595D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=2.34D-04 DE=-3.12D-06 OVMax= 4.09D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 9.90D-01 6.29D-01 E= -2172.16514083986 Delta-E= -0.000001812483 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16514083986 IErMin= 4 ErrMin= 7.50D-06 ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.220D+00 0.380D+00 0.405D+00 Coeff: -0.516D-02 0.220D+00 0.380D+00 0.405D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=3.67D-05 DE=-1.81D-06 OVMax= 6.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 9.91D-01 6.38D-01 4.40D-01 E= -2172.16514098240 Delta-E= -0.000000142532 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16514098240 IErMin= 5 ErrMin= 6.25D-07 ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.110D+00 0.190D+00 0.213D+00 0.490D+00 Coeff: -0.312D-02 0.110D+00 0.190D+00 0.213D+00 0.490D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.32D-08 MaxDP=4.01D-06 DE=-1.43D-07 OVMax= 8.75D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.15D-08 CP: 1.00D+00 9.91D-01 6.37D-01 4.38D-01 7.64D-01 E= -2172.16514098384 Delta-E= -0.000000001447 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16514098384 IErMin= 6 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-03 0.258D-01 0.448D-01 0.531D-01 0.241D+00 0.636D+00 Coeff: -0.854D-03 0.258D-01 0.448D-01 0.531D-01 0.241D+00 0.636D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=1.64D-06 DE=-1.45D-09 OVMax= 4.09D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 9.91D-01 6.37D-01 4.38D-01 8.24D-01 CP: 8.11D-01 E= -2172.16514098375 Delta-E= 0.000000000089 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16514098384 IErMin= 7 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-04-0.635D-03-0.108D-02 0.806D-03 0.852D-01 0.442D+00 Coeff-Com: 0.474D+00 Coeff: -0.710D-04-0.635D-03-0.108D-02 0.806D-03 0.852D-01 0.442D+00 Coeff: 0.474D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=8.87D-07 DE= 8.91D-11 OVMax= 1.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.43D-09 CP: 1.00D+00 9.91D-01 6.37D-01 4.40D-01 8.30D-01 CP: 8.65D-01 5.86D-01 E= -2172.16514098379 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2172.16514098384 IErMin= 8 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 5.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-04-0.297D-02-0.514D-02-0.488D-02 0.251D-01 0.193D+00 Coeff-Com: 0.273D+00 0.522D+00 Coeff: 0.452D-04-0.297D-02-0.514D-02-0.488D-02 0.251D-01 0.193D+00 Coeff: 0.273D+00 0.522D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=2.20D-07 DE=-3.91D-11 OVMax= 3.54D-07 SCF Done: E(RB3LYP) = -2172.16514098 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0087 KE= 2.153497583311D+03 PE=-1.570927393228D+04 EE= 6.072193903419D+03 Leave Link 502 at Wed Mar 26 16:41:14 2014, MaxMem= 1048576000 cpu: 1135.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:41:14 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:41:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:41:57 2014, MaxMem= 1048576000 cpu: 337.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.33452264D+00-1.58780331D+00-1.04887165D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682954 -0.000475143 0.000035149 2 6 -0.000515284 -0.000942669 0.000099436 3 6 -0.000068145 -0.000064560 -0.000045976 4 6 0.000111945 0.000053645 -0.000023502 5 6 0.000104933 -0.000263775 0.000101694 6 1 -0.000047366 -0.000141488 -0.000118179 7 1 -0.000009040 0.000022491 0.000058799 8 1 0.000005370 0.000050496 -0.000055510 9 1 0.000233325 0.000151341 0.000376252 10 8 -0.000536270 0.000406077 -0.000166240 11 8 0.000509928 0.000499120 0.000062429 12 8 0.000361794 0.000008554 -0.000647988 13 1 0.000123015 -0.000243295 0.000360685 14 8 -0.000039336 -0.000027450 -0.000163353 15 1 0.000039775 0.000034781 0.000081591 16 6 -0.000939389 0.000190549 0.000029798 17 8 -0.000422336 0.000399186 -0.000559583 18 8 0.000561473 -0.000255771 -0.000042246 19 6 0.000774507 -0.000215075 0.000534064 20 1 -0.000189863 0.000001911 0.000087723 21 1 0.000079547 0.000039406 0.000062847 22 1 -0.000279911 0.000048741 -0.000084805 23 6 0.000337171 -0.000516173 -0.000381298 24 6 -0.000106010 0.000421137 -0.000491289 25 6 -0.000410816 -0.000185534 -0.000289494 26 6 0.000160477 -0.000171860 0.000183844 27 6 -0.000272144 0.000357983 0.000252470 28 1 0.000318606 -0.000063570 -0.000169670 29 1 -0.000225274 0.000214698 0.000258801 30 1 -0.000001074 0.000127365 -0.000036956 31 1 0.000004281 -0.000249779 0.000019578 32 1 0.000111618 0.000252487 0.000110553 33 8 -0.000491107 0.000332342 0.000112670 34 8 0.000261755 -0.000678571 0.000199051 35 8 -0.000746523 0.000167229 -0.000659509 36 1 0.000957604 -0.000252606 -0.000660532 37 8 -0.000018432 -0.000096070 0.000046021 38 1 0.000077960 0.000023886 0.000030305 39 6 -0.000455274 0.000572694 -0.000012322 40 8 0.000084887 -0.000290318 -0.000047208 41 8 0.000557754 0.000328951 0.000039032 42 6 -0.000432562 0.000135987 0.000283997 43 1 -0.000180772 -0.000096174 -0.000119186 44 1 0.000038824 -0.000038455 0.000263741 45 1 0.000059810 -0.000101387 0.000049988 46 6 0.000537185 0.000011435 0.000303572 47 6 -0.000525318 -0.000200003 0.000153227 48 6 0.000071924 0.000373962 0.000241828 49 6 -0.000249131 0.000322133 -0.001096140 50 6 -0.000552929 -0.000386952 -0.000344054 51 1 0.000116941 0.000267638 0.000029075 52 1 0.000005312 0.000379437 0.000202091 53 1 -0.000113544 0.000093990 -0.000132096 54 1 0.000138496 -0.000184445 0.000237012 55 1 0.000088607 0.000026461 -0.000026860 56 8 0.000343513 0.000422291 0.000338907 57 8 0.000345382 -0.000223893 -0.000397140 58 1 -0.000294786 0.000186945 -0.000026895 59 8 0.000049391 -0.000069710 0.000041900 60 1 0.000000320 -0.000017537 -0.000014354 61 8 -0.001011064 0.000384515 0.000486046 62 1 0.000574358 0.000332205 0.000679281 63 6 -0.001191710 -0.000901951 0.000235617 64 8 0.000838583 0.000395017 0.000359333 65 8 0.000541311 0.000241786 -0.000023784 66 6 -0.000377630 -0.001072199 -0.000402810 67 1 0.000101255 0.000031944 0.000086960 68 1 0.000076846 -0.000028611 0.000098248 69 1 0.000314302 0.000144213 0.000005362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191710 RMS 0.000352364 Leave Link 716 at Wed Mar 26 16:41:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002103692 RMS 0.000439800 Search for a local minimum. Step number 18 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43980D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 12 14 16 15 17 18 DE= -9.97D-05 DEPred=-2.61D-04 R= 3.82D-01 Trust test= 3.82D-01 RLast= 2.05D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00243 0.00329 0.00368 0.00592 0.00614 Eigenvalues --- 0.00717 0.00757 0.00844 0.00983 0.01007 Eigenvalues --- 0.01024 0.01093 0.01106 0.01163 0.01322 Eigenvalues --- 0.01364 0.01390 0.01450 0.01473 0.01498 Eigenvalues --- 0.01524 0.01554 0.01581 0.01587 0.01712 Eigenvalues --- 0.01796 0.02016 0.02144 0.02253 0.02383 Eigenvalues --- 0.02540 0.02701 0.03037 0.03243 0.03330 Eigenvalues --- 0.03600 0.04082 0.04182 0.04412 0.04465 Eigenvalues --- 0.04502 0.04668 0.04758 0.04792 0.04985 Eigenvalues --- 0.05074 0.05109 0.05220 0.05262 0.05373 Eigenvalues --- 0.05661 0.05707 0.05937 0.06101 0.06267 Eigenvalues --- 0.06468 0.06486 0.06633 0.06751 0.06831 Eigenvalues --- 0.06954 0.07088 0.07191 0.07494 0.07605 Eigenvalues --- 0.07717 0.07971 0.08408 0.08922 0.09516 Eigenvalues --- 0.09570 0.09946 0.10053 0.10083 0.10166 Eigenvalues --- 0.10511 0.10809 0.10823 0.10859 0.11195 Eigenvalues --- 0.12876 0.13578 0.14438 0.14720 0.15375 Eigenvalues --- 0.15697 0.15857 0.15959 0.15984 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16014 0.16018 0.16036 Eigenvalues --- 0.16081 0.16432 0.16943 0.17261 0.17705 Eigenvalues --- 0.18255 0.18589 0.18778 0.19164 0.19684 Eigenvalues --- 0.19947 0.20208 0.20254 0.20968 0.22299 Eigenvalues --- 0.23706 0.24097 0.24891 0.24951 0.24982 Eigenvalues --- 0.24994 0.25063 0.25530 0.25709 0.26023 Eigenvalues --- 0.26415 0.26589 0.27066 0.27573 0.27795 Eigenvalues --- 0.27848 0.28023 0.28456 0.29239 0.29452 Eigenvalues --- 0.29987 0.30159 0.30341 0.30524 0.30548 Eigenvalues --- 0.30608 0.30753 0.30855 0.30892 0.30947 Eigenvalues --- 0.31013 0.31118 0.31231 0.31247 0.31512 Eigenvalues --- 0.31568 0.31592 0.31702 0.31722 0.31749 Eigenvalues --- 0.31805 0.31872 0.31913 0.32172 0.32688 Eigenvalues --- 0.33371 0.33869 0.37698 0.38800 0.39225 Eigenvalues --- 0.40059 0.40420 0.40600 0.40841 0.41068 Eigenvalues --- 0.41265 0.41786 0.42060 0.42319 0.42703 Eigenvalues --- 0.42962 0.43051 0.43340 0.43683 0.44365 Eigenvalues --- 0.44878 0.46045 0.46461 0.49819 0.52553 Eigenvalues --- 0.53452 0.53462 0.53577 0.53686 0.53735 Eigenvalues --- 0.53866 0.53916 0.54401 0.54955 0.59642 Eigenvalues --- 0.62000 0.77259 0.82203 0.86536 0.88864 Eigenvalues --- 0.89247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.32408990D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 9.97D-05 SmlDif= 1.00D-05 RMS Error= 0.9495859580D-03 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62050 0.37950 Iteration 1 RMS(Cart)= 0.02688940 RMS(Int)= 0.00022720 Iteration 2 RMS(Cart)= 0.00034937 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000554 ITry= 1 IFail=0 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53399 0.00009 -0.00006 -0.00002 -0.00007 2.53391 R2 2.61429 0.00002 -0.00017 0.00020 0.00003 2.61431 R3 2.85207 0.00012 -0.00011 -0.00045 -0.00056 2.85151 R4 2.89617 -0.00082 0.00015 -0.00175 -0.00159 2.89457 R5 2.06041 -0.00042 -0.00146 0.00062 -0.00083 2.05958 R6 2.69880 0.00005 0.00073 -0.00063 0.00010 2.69890 R7 2.67582 -0.00037 -0.00088 0.00237 0.00149 2.67731 R8 2.88823 -0.00006 -0.00019 0.00041 0.00022 2.88845 R9 2.08247 0.00004 -0.00020 -0.00001 -0.00021 2.08227 R10 2.66592 0.00028 -0.00028 0.00118 0.00090 2.66682 R11 2.82886 0.00012 0.00005 0.00047 0.00053 2.82938 R12 2.08721 0.00001 -0.00037 0.00015 -0.00022 2.08700 R13 2.68338 -0.00002 -0.00025 0.00059 0.00034 2.68373 R14 2.04649 -0.00005 -0.00056 0.00053 -0.00002 2.04647 R15 2.70191 -0.00071 0.00048 -0.00167 -0.00119 2.70072 R16 1.84232 -0.00024 -0.00002 -0.00013 -0.00015 1.84217 R17 1.83715 0.00000 0.00007 -0.00007 0.00000 1.83715 R18 2.54769 -0.00026 -0.00077 0.00185 0.00108 2.54877 R19 2.29054 -0.00035 -0.00041 0.00048 0.00007 2.29061 R20 2.71852 -0.00022 0.00010 -0.00007 0.00003 2.71855 R21 2.06403 -0.00018 -0.00067 0.00039 -0.00028 2.06375 R22 2.06373 -0.00006 -0.00075 0.00073 -0.00002 2.06371 R23 2.06236 0.00016 -0.00050 0.00071 0.00021 2.06257 R24 2.90429 0.00022 0.00095 0.00111 0.00207 2.90636 R25 2.07732 0.00027 -0.00009 -0.00019 -0.00028 2.07704 R26 2.70643 0.00009 -0.00059 0.00021 -0.00038 2.70604 R27 2.91470 0.00012 0.00027 -0.00096 -0.00069 2.91402 R28 2.90781 0.00037 0.00007 0.00003 0.00011 2.90792 R29 2.07044 0.00011 -0.00088 0.00101 0.00013 2.07056 R30 2.68856 -0.00004 0.00059 -0.00287 -0.00227 2.68628 R31 2.68268 0.00047 -0.00097 0.00200 0.00103 2.68371 R32 2.94359 -0.00062 -0.00029 -0.00018 -0.00047 2.94312 R33 2.07571 0.00018 -0.00023 -0.00005 -0.00028 2.07543 R34 2.68374 0.00089 0.00002 0.00079 0.00081 2.68456 R35 2.93134 -0.00049 -0.00165 0.00360 0.00194 2.93329 R36 2.06810 -0.00009 -0.00096 0.00089 -0.00007 2.06803 R37 2.66709 0.00003 -0.00039 0.00082 0.00043 2.66753 R38 2.06990 0.00009 -0.00056 0.00063 0.00007 2.06997 R39 2.72402 -0.00074 0.00025 -0.00085 -0.00060 2.72343 R40 1.84953 0.00042 0.00048 -0.00045 0.00003 1.84956 R41 1.84197 -0.00001 -0.00013 0.00035 0.00022 1.84220 R42 2.51598 -0.00066 -0.00114 0.00176 0.00062 2.51660 R43 2.30144 -0.00032 -0.00013 -0.00022 -0.00034 2.30109 R44 2.72840 -0.00047 0.00009 -0.00034 -0.00026 2.72814 R45 2.05907 -0.00003 -0.00081 0.00092 0.00011 2.05918 R46 2.05642 0.00023 -0.00037 0.00122 0.00085 2.05726 R47 2.06872 0.00008 -0.00026 0.00009 -0.00017 2.06855 R48 2.90534 0.00011 -0.00005 -0.00133 -0.00139 2.90395 R49 2.07669 0.00004 -0.00100 0.00140 0.00041 2.07710 R50 2.67835 0.00025 -0.00055 0.00100 0.00046 2.67881 R51 2.90945 -0.00105 -0.00078 -0.00060 -0.00138 2.90807 R52 2.90537 -0.00049 -0.00074 0.00087 0.00013 2.90550 R53 2.07159 -0.00009 -0.00073 0.00037 -0.00035 2.07124 R54 2.71261 -0.00065 -0.00036 0.00127 0.00091 2.71352 R55 2.61710 -0.00024 -0.00011 -0.00035 -0.00045 2.61665 R56 2.93007 0.00056 0.00090 -0.00020 0.00070 2.93077 R57 2.07394 -0.00004 -0.00084 0.00094 0.00010 2.07405 R58 2.70357 0.00001 0.00055 -0.00068 -0.00013 2.70344 R59 2.93209 -0.00080 -0.00072 -0.00128 -0.00200 2.93010 R60 2.06784 -0.00002 -0.00070 0.00069 -0.00001 2.06783 R61 2.69712 0.00023 -0.00051 0.00083 0.00032 2.69744 R62 2.05803 -0.00016 -0.00040 0.00008 -0.00033 2.05770 R63 1.84262 -0.00024 -0.00012 -0.00002 -0.00013 1.84249 R64 1.83143 0.00002 0.00006 -0.00004 0.00002 1.83145 R65 1.84295 0.00006 0.00001 0.00018 0.00019 1.84314 R66 2.52057 -0.00094 -0.00081 0.00127 0.00046 2.52103 R67 2.29618 0.00003 -0.00016 0.00015 -0.00002 2.29617 R68 2.72739 -0.00043 0.00002 -0.00013 -0.00011 2.72728 R69 2.06266 -0.00008 -0.00078 0.00077 -0.00001 2.06265 R70 2.05812 0.00006 -0.00060 0.00061 0.00002 2.05814 R71 2.06024 0.00030 -0.00043 0.00084 0.00041 2.06065 A1 2.16050 -0.00005 0.00018 -0.00095 -0.00078 2.15972 A2 2.08639 -0.00019 -0.00003 -0.00063 -0.00067 2.08572 A3 2.03570 0.00023 -0.00027 0.00138 0.00110 2.03680 A4 1.94587 -0.00019 -0.00126 0.00175 0.00049 1.94636 A5 1.95003 0.00028 0.00078 0.00005 0.00084 1.95087 A6 1.89568 -0.00105 0.00143 -0.00699 -0.00556 1.89012 A7 1.82540 0.00000 0.00022 -0.00022 0.00000 1.82540 A8 1.91639 0.00013 -0.00141 0.00092 -0.00050 1.91589 A9 1.93007 0.00089 0.00011 0.00498 0.00510 1.93516 A10 1.92566 0.00008 0.00126 -0.00276 -0.00150 1.92416 A11 1.86258 -0.00004 -0.00025 0.00099 0.00074 1.86333 A12 1.97981 -0.00052 -0.00102 -0.00068 -0.00171 1.97810 A13 1.87634 0.00004 0.00009 0.00133 0.00142 1.87776 A14 1.87327 0.00028 -0.00057 0.00124 0.00067 1.87394 A15 1.94413 0.00019 0.00058 -0.00009 0.00049 1.94462 A16 1.91221 -0.00016 0.00043 0.00001 0.00044 1.91265 A17 1.87264 0.00013 0.00005 0.00029 0.00033 1.87297 A18 1.93904 -0.00003 -0.00071 0.00120 0.00049 1.93953 A19 1.91660 -0.00006 -0.00039 0.00060 0.00021 1.91681 A20 1.90690 0.00015 0.00062 -0.00162 -0.00100 1.90590 A21 1.91623 -0.00003 -0.00001 -0.00043 -0.00044 1.91579 A22 2.12629 0.00005 -0.00011 0.00129 0.00117 2.12746 A23 2.07241 0.00002 -0.00040 0.00053 0.00013 2.07253 A24 2.08447 -0.00007 0.00051 -0.00184 -0.00133 2.08314 A25 2.06186 -0.00022 0.00093 -0.00306 -0.00212 2.05973 A26 2.05997 -0.00103 -0.00060 0.00083 0.00023 2.06020 A27 1.90678 -0.00022 0.00063 -0.00143 -0.00080 1.90598 A28 1.84520 0.00009 -0.00006 0.00068 0.00063 1.84582 A29 2.13584 -0.00007 0.00004 0.00016 0.00021 2.13605 A30 2.08475 0.00002 0.00009 -0.00088 -0.00077 2.08398 A31 2.06244 0.00005 -0.00008 0.00061 0.00055 2.06299 A32 2.21634 -0.00033 0.00097 -0.00346 -0.00248 2.21385 A33 1.94764 -0.00009 0.00022 -0.00019 0.00002 1.94767 A34 1.81861 0.00000 -0.00038 0.00089 0.00050 1.81911 A35 1.94182 -0.00019 0.00047 -0.00116 -0.00069 1.94112 A36 1.91585 0.00000 -0.00011 -0.00061 -0.00072 1.91513 A37 1.92137 0.00024 -0.00004 0.00110 0.00106 1.92243 A38 1.91604 0.00003 -0.00017 -0.00007 -0.00024 1.91580 A39 1.85261 -0.00021 0.00028 0.00001 0.00028 1.85289 A40 1.95201 0.00011 0.00033 -0.00140 -0.00107 1.95094 A41 1.98547 0.00051 0.00045 0.00511 0.00556 1.99103 A42 1.90677 0.00013 0.00045 -0.00217 -0.00173 1.90504 A43 1.91020 0.00002 -0.00201 0.00339 0.00137 1.91157 A44 1.85629 -0.00055 0.00043 -0.00497 -0.00453 1.85176 A45 1.90107 0.00080 -0.00034 0.00348 0.00314 1.90421 A46 1.95910 -0.00078 -0.00126 0.00092 -0.00033 1.95876 A47 1.99646 -0.00017 -0.00022 -0.00252 -0.00275 1.99371 A48 1.90714 -0.00012 0.00174 -0.00143 0.00030 1.90744 A49 1.80898 -0.00077 0.00070 -0.00011 0.00059 1.80957 A50 1.88399 0.00103 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-0.00016 0.00789 -0.00218 0.00570 0.43556 D161 2.44833 0.00018 0.00919 0.00027 0.00946 2.45779 D162 2.74890 -0.00007 -0.00061 -0.00035 -0.00097 2.74793 D163 -1.39409 -0.00007 0.00032 -0.00058 -0.00026 -1.39435 D164 0.71153 0.00018 0.00084 -0.00037 0.00046 0.71199 D165 -1.51143 -0.00055 -0.00653 -0.00449 -0.01102 -1.52245 D166 0.55973 -0.00027 -0.00686 -0.00101 -0.00788 0.55186 D167 2.66240 -0.00006 -0.00683 0.00053 -0.00630 2.65610 D168 2.70467 -0.00060 -0.01046 -0.00215 -0.01260 2.69206 D169 -1.50735 -0.00033 -0.01079 0.00133 -0.00946 -1.51681 D170 0.59531 -0.00011 -0.01076 0.00287 -0.00789 0.58742 D171 0.68068 -0.00116 -0.00984 -0.00319 -0.01302 0.66766 D172 2.75184 -0.00089 -0.01017 0.00030 -0.00988 2.74196 D173 -1.42868 -0.00067 -0.01014 0.00183 -0.00831 -1.43699 D174 1.31479 -0.00052 -0.00034 -0.01943 -0.01978 1.29501 D175 -0.87879 -0.00055 0.00175 -0.01942 -0.01766 -0.89645 D176 -2.93415 -0.00057 0.00205 -0.01865 -0.01659 -2.95074 D177 -0.17196 -0.00051 -0.00241 -0.01768 -0.02009 -0.19205 D178 2.97129 -0.00010 0.00189 -0.01252 -0.01063 2.96066 D179 -2.77188 -0.00010 -0.01189 0.02844 0.01655 -2.75534 D180 -0.70139 0.00015 -0.01194 0.02948 0.01754 -0.68384 D181 1.43699 -0.00003 -0.01172 0.02837 0.01665 1.45364 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.136034 0.001800 NO RMS Displacement 0.026882 0.001200 NO Predicted change in Energy=-1.706802D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:41:57 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.751101 -0.412458 1.155158 2 6 0 -3.347976 0.264528 -0.684027 3 6 0 -3.558035 1.701197 -0.196086 4 6 0 -3.542710 1.748536 1.331606 5 6 0 -4.428413 0.671118 1.876073 6 1 0 -4.563402 2.005909 -0.528570 7 1 0 -2.500980 1.576261 1.655331 8 1 0 -4.830516 0.769615 2.876765 9 1 0 -3.473603 0.186683 -1.763842 10 8 0 -4.324060 -0.626794 -0.143144 11 8 0 -2.039223 -0.140813 -0.323322 12 8 0 -2.569627 2.597704 -0.655285 13 1 0 -2.298104 2.341812 -1.555895 14 8 0 -3.991990 3.008262 1.809220 15 1 0 -3.443860 3.672447 1.358063 16 6 0 -5.679137 -1.446854 1.743134 17 8 0 -5.892423 -2.642638 1.156837 18 8 0 -6.275029 -1.197357 2.768775 19 6 0 -5.137709 -3.220916 0.077229 20 1 0 -4.063651 -3.179920 0.270563 21 1 0 -5.467311 -4.261606 0.046600 22 1 0 -5.367822 -2.732760 -0.871480 23 6 0 -0.202384 -0.511904 -1.910556 24 6 0 0.817764 -0.320528 0.279093 25 6 0 0.589355 -1.841130 0.338412 26 6 0 -0.827979 -2.209268 -0.191905 27 6 0 -1.388751 -1.116184 -1.140651 28 1 0 0.329224 -1.358643 -2.367169 29 1 0 0.616527 -2.150846 1.391759 30 1 0 -0.695572 -3.138526 -0.754538 31 1 0 -2.104789 -1.559636 -1.841004 32 1 0 0.090603 0.176988 0.930449 33 8 0 0.692533 0.190980 -1.041283 34 8 0 2.072730 0.100859 0.793237 35 8 0 1.550227 -2.551396 -0.429945 36 1 0 2.352290 -2.632707 0.125054 37 8 0 -1.736865 -2.474333 0.855121 38 1 0 -2.162690 -1.622534 1.063552 39 6 0 -0.610145 0.492495 -3.007267 40 8 0 0.190770 0.663120 -4.057465 41 8 0 -1.661427 1.105967 -2.972409 42 6 0 1.453487 -0.020775 -4.205843 43 1 0 1.912258 0.433891 -5.083446 44 1 0 2.095434 0.152909 -3.343919 45 1 0 1.290759 -1.087684 -4.388702 46 6 0 3.905788 1.316558 -0.257529 47 6 0 4.520511 1.237659 2.107626 48 6 0 5.155470 -0.104762 1.709236 49 6 0 4.256508 -0.941273 0.761925 50 6 0 3.253027 -0.054032 -0.019104 51 1 0 4.851696 1.117761 -0.780859 52 1 0 5.325224 -0.687438 2.623710 53 1 0 4.913828 -1.443087 0.045338 54 1 0 2.994077 -0.512274 -0.972329 55 1 0 3.618829 1.065354 2.706468 56 8 0 4.167543 2.010907 0.950301 57 8 0 5.379418 1.988648 2.892230 58 1 0 6.227989 2.003147 2.412286 59 8 0 6.395311 0.241382 1.085067 60 1 0 6.990677 -0.521766 1.134279 61 8 0 3.571172 -1.980335 1.460641 62 1 0 2.867614 -1.529727 1.963889 63 6 0 3.109790 2.157721 -1.270935 64 8 0 2.299011 3.158706 -0.923937 65 8 0 3.252397 1.883489 -2.446042 66 6 0 1.872609 3.456323 0.422347 67 1 0 0.952960 4.030315 0.295203 68 1 0 1.669716 2.544957 0.983086 69 1 0 2.627320 4.051401 0.937489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1531842 0.0561693 0.0544077 Leave Link 202 at Wed Mar 26 16:41:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5314.0712150658 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:41:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.95D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 622 622 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:41:58 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:41:59 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.003701 0.006144 -0.004643 Rot= 1.000000 -0.000344 0.000342 0.000124 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10784154067 Leave Link 401 at Wed Mar 26 16:42:02 2014, MaxMem= 1048576000 cpu: 27.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16178984558 DIIS: error= 8.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16178984558 IErMin= 1 ErrMin= 8.67D-04 ErrMax= 8.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 1.88D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.335 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=5.67D-03 OVMax= 9.74D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 E= -2172.16527997247 Delta-E= -0.003490126890 Rises=F Damp=F DIIS: error= 9.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16527997247 IErMin= 2 ErrMin= 9.56D-05 ErrMax= 9.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 1.88D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.106D+01 Coeff: -0.600D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=8.43D-04 DE=-3.49D-03 OVMax= 1.16D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 1.07D+00 E= -2172.16529484394 Delta-E= -0.000014871470 Rises=F Damp=F DIIS: error= 9.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16529484394 IErMin= 2 ErrMin= 9.56D-05 ErrMax= 9.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-05 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.607D+00 0.439D+00 Coeff: -0.456D-01 0.607D+00 0.439D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=6.83D-04 DE=-1.49D-05 OVMax= 1.03D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.10D-06 CP: 1.00D+00 1.08D+00 5.24D-01 E= -2172.16532680708 Delta-E= -0.000031963142 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16532680708 IErMin= 4 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.186D+00 0.224D+00 0.606D+00 Coeff: -0.158D-01 0.186D+00 0.224D+00 0.606D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=2.71D-04 DE=-3.20D-05 OVMax= 4.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16531579572 Delta-E= 0.000011011367 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16531579572 IErMin= 1 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 5.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=2.71D-04 DE= 1.10D-05 OVMax= 5.10D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 E= -2172.16531891808 Delta-E= -0.000003122363 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16531891808 IErMin= 2 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 5.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D+00 0.634D+00 Coeff: 0.366D+00 0.634D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=4.58D-04 DE=-3.12D-06 OVMax= 7.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 9.89D-01 E= -2172.16531864640 Delta-E= 0.000000271682 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16531891808 IErMin= 2 ErrMin= 4.61D-05 ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-03 0.516D+00 0.485D+00 Coeff: -0.544D-03 0.516D+00 0.485D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=2.51D-04 DE= 2.72D-07 OVMax= 4.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.37D-07 CP: 1.00D+00 1.00D+00 4.90D-01 E= -2172.16532107434 Delta-E= -0.000002427941 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16532107434 IErMin= 4 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.303D+00 0.293D+00 0.409D+00 Coeff: -0.530D-02 0.303D+00 0.293D+00 0.409D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=2.16D-05 DE=-2.43D-06 OVMax= 5.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.00D+00 4.94D-01 4.90D-01 E= -2172.16532110666 Delta-E= -0.000000032324 Rises=F Damp=F DIIS: error= 8.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16532110666 IErMin= 5 ErrMin= 8.08D-07 ErrMax= 8.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 4.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.147D+00 0.142D+00 0.230D+00 0.484D+00 Coeff: -0.291D-02 0.147D+00 0.142D+00 0.230D+00 0.484D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=6.73D-06 DE=-3.23D-08 OVMax= 1.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.00D+00 4.95D-01 5.11D-01 7.30D-01 E= -2172.16532110751 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16532110751 IErMin= 6 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-03 0.311D-01 0.303D-01 0.612D-01 0.285D+00 0.593D+00 Coeff: -0.730D-03 0.311D-01 0.303D-01 0.612D-01 0.285D+00 0.593D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.25D-06 DE=-8.51D-10 OVMax= 6.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.00D+00 4.95D-01 5.10D-01 7.94D-01 CP: 7.86D-01 E= -2172.16532110789 Delta-E= -0.000000000374 Rises=F Damp=F DIIS: error= 7.99D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16532110789 IErMin= 7 ErrMin= 7.99D-08 ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04-0.278D-02-0.265D-02 0.291D-02 0.969D-01 0.343D+00 Coeff-Com: 0.562D+00 Coeff: -0.138D-04-0.278D-02-0.265D-02 0.291D-02 0.969D-01 0.343D+00 Coeff: 0.562D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.61D-09 MaxDP=4.91D-07 DE=-3.74D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2172.16532111 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0087 KE= 2.153499051928D+03 PE=-1.571455558679D+04 EE= 6.074819998691D+03 Leave Link 502 at Wed Mar 26 16:44:11 2014, MaxMem= 1048576000 cpu: 1028.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:44:12 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:44:12 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:44:55 2014, MaxMem= 1048576000 cpu: 344.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.37214816D+00-1.65673369D+00-1.00308860D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448439 -0.000073227 -0.000162048 2 6 -0.000275816 -0.000656394 0.000125565 3 6 0.000052051 0.000216921 0.000059848 4 6 0.000011857 0.000075171 0.000064337 5 6 0.000086302 -0.000037115 0.000148534 6 1 -0.000054564 -0.000018954 -0.000043430 7 1 0.000022278 -0.000004085 -0.000019026 8 1 -0.000007101 0.000012755 -0.000043122 9 1 0.000147563 0.000041555 0.000028076 10 8 0.000234188 0.000017668 -0.000284618 11 8 0.000018353 0.000274327 -0.000227745 12 8 -0.000003420 -0.000047261 -0.000398868 13 1 0.000184998 -0.000162636 0.000071850 14 8 -0.000049788 -0.000047972 -0.000153811 15 1 0.000057644 -0.000009704 0.000083764 16 6 -0.000774685 -0.000269443 0.000363111 17 8 -0.000376142 0.000721315 -0.000490657 18 8 0.000455509 -0.000426235 -0.000269243 19 6 0.000551128 0.000072385 0.000622949 20 1 0.000082250 0.000173337 -0.000016551 21 1 0.000088492 0.000033369 0.000056183 22 1 -0.000148188 0.000084506 -0.000062529 23 6 0.000610920 -0.000157470 0.000138608 24 6 0.000592693 -0.000030860 -0.000279970 25 6 -0.000448577 -0.000314655 -0.000048894 26 6 0.000111040 -0.000194105 0.000237964 27 6 0.000043237 0.000178170 0.000282984 28 1 -0.000096709 -0.000033399 -0.000116474 29 1 -0.000048987 0.000177406 0.000125177 30 1 0.000040345 0.000086111 0.000031094 31 1 -0.000045294 -0.000118630 0.000009463 32 1 0.000032718 0.000051107 0.000144375 33 8 -0.000577144 0.000509343 0.000275463 34 8 -0.000251444 0.000176550 -0.000006639 35 8 -0.000579923 -0.000009507 -0.000988290 36 1 0.000039938 0.000235974 0.000351463 37 8 -0.000048250 -0.000196800 -0.000140444 38 1 0.000075305 -0.000031725 -0.000039510 39 6 -0.001483791 -0.001325725 -0.001234787 40 8 0.000292387 -0.000023374 0.000283998 41 8 0.000651390 0.000955222 0.000724262 42 6 -0.000190835 0.000298134 0.000175125 43 1 -0.000155812 -0.000067088 -0.000111154 44 1 -0.000055856 -0.000002415 0.000105281 45 1 0.000036578 -0.000074860 -0.000065611 46 6 0.000408228 -0.000267593 0.000318090 47 6 -0.000269270 -0.000049966 -0.000711201 48 6 0.000032803 0.000137528 0.000280467 49 6 -0.000006883 0.000292251 -0.000648575 50 6 -0.000471254 -0.000579665 0.000007308 51 1 -0.000089607 0.000160640 0.000144816 52 1 0.000053025 0.000263928 0.000131701 53 1 0.000022251 -0.000094463 0.000135533 54 1 0.000221027 -0.000050728 0.000099052 55 1 -0.000004823 0.000046725 0.000153370 56 8 0.000184629 0.000186751 0.000445530 57 8 0.000163242 -0.000203238 -0.000126710 58 1 -0.000257660 0.000117526 -0.000039435 59 8 -0.000035575 -0.000032093 0.000007697 60 1 -0.000032926 -0.000014090 -0.000000611 61 8 0.000248935 0.000206701 0.000553322 62 1 0.000151524 -0.000253807 -0.000165559 63 6 -0.000353046 0.000317245 0.000255020 64 8 0.000631769 -0.000135053 0.000135784 65 8 0.000042951 0.000220680 0.000030429 66 6 -0.000253474 -0.000536035 -0.000155079 67 1 0.000055016 0.000005823 -0.000025607 68 1 0.000105417 0.000051012 -0.000058489 69 1 0.000158423 0.000152237 -0.000072906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483791 RMS 0.000314295 Leave Link 716 at Wed Mar 26 16:44:55 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003425315 RMS 0.000365019 Search for a local minimum. Step number 19 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36502D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 16 15 17 18 19 DE= -1.80D-04 DEPred=-1.71D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4090D-02 4.4308D-01 Trust test= 1.06D+00 RLast= 1.48D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00129 0.00328 0.00351 0.00593 0.00602 Eigenvalues --- 0.00720 0.00758 0.00876 0.00970 0.01009 Eigenvalues --- 0.01043 0.01081 0.01150 0.01239 0.01325 Eigenvalues --- 0.01364 0.01450 0.01471 0.01476 0.01511 Eigenvalues --- 0.01533 0.01559 0.01587 0.01652 0.01768 Eigenvalues --- 0.01810 0.02002 0.02148 0.02251 0.02351 Eigenvalues --- 0.02628 0.02810 0.03051 0.03258 0.03333 Eigenvalues --- 0.03644 0.04084 0.04189 0.04418 0.04491 Eigenvalues --- 0.04524 0.04745 0.04774 0.04869 0.04992 Eigenvalues --- 0.05084 0.05129 0.05221 0.05275 0.05380 Eigenvalues --- 0.05666 0.05715 0.05945 0.06103 0.06338 Eigenvalues --- 0.06480 0.06543 0.06642 0.06756 0.06827 Eigenvalues --- 0.06956 0.07116 0.07198 0.07461 0.07602 Eigenvalues --- 0.07723 0.07959 0.08484 0.08952 0.09526 Eigenvalues --- 0.09663 0.09904 0.10051 0.10083 0.10168 Eigenvalues --- 0.10609 0.10799 0.10824 0.10853 0.11247 Eigenvalues --- 0.12852 0.13628 0.14553 0.14724 0.15461 Eigenvalues --- 0.15798 0.15860 0.15944 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16010 0.16014 0.16031 0.16054 Eigenvalues --- 0.16184 0.16490 0.17135 0.17507 0.17884 Eigenvalues --- 0.18248 0.18493 0.18839 0.19200 0.19703 Eigenvalues --- 0.20051 0.20142 0.20477 0.20875 0.22305 Eigenvalues --- 0.23698 0.24112 0.24879 0.24940 0.24977 Eigenvalues --- 0.24999 0.25044 0.25530 0.25693 0.26231 Eigenvalues --- 0.26412 0.26587 0.27121 0.27561 0.27813 Eigenvalues --- 0.27899 0.28075 0.28391 0.29078 0.29343 Eigenvalues --- 0.30091 0.30156 0.30340 0.30517 0.30530 Eigenvalues --- 0.30630 0.30751 0.30861 0.30921 0.30948 Eigenvalues --- 0.31023 0.31113 0.31230 0.31263 0.31471 Eigenvalues --- 0.31555 0.31593 0.31687 0.31731 0.31753 Eigenvalues --- 0.31808 0.31864 0.31940 0.32130 0.32709 Eigenvalues --- 0.33378 0.34184 0.37866 0.38994 0.39518 Eigenvalues --- 0.40176 0.40368 0.40576 0.40904 0.41098 Eigenvalues --- 0.41249 0.41892 0.42049 0.42294 0.42712 Eigenvalues --- 0.42969 0.43043 0.43428 0.43778 0.44393 Eigenvalues --- 0.44843 0.46041 0.46420 0.49932 0.52432 Eigenvalues --- 0.53433 0.53472 0.53590 0.53708 0.53814 Eigenvalues --- 0.53887 0.53962 0.54399 0.54803 0.60959 Eigenvalues --- 0.65974 0.83665 0.86393 0.88570 0.89132 Eigenvalues --- 0.93129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-7.27152588D-05. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 9.97D-05 SmlDif= 1.00D-05 RMS Error= 0.9182938482D-03 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.11481 -0.04989 -0.06492 Iteration 1 RMS(Cart)= 0.07071872 RMS(Int)= 0.00134182 Iteration 2 RMS(Cart)= 0.00234488 RMS(Int)= 0.00003501 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00003486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003486 ITry= 1 IFail=0 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53391 0.00009 0.00000 -0.00010 -0.00008 2.53383 R2 2.61431 0.00005 0.00003 0.00027 0.00031 2.61462 R3 2.85151 -0.00011 -0.00005 -0.00035 -0.00039 2.85112 R4 2.89457 -0.00021 -0.00021 -0.00182 -0.00204 2.89253 R5 2.05958 -0.00005 0.00015 0.00010 0.00025 2.05983 R6 2.69890 -0.00073 -0.00011 -0.00226 -0.00238 2.69652 R7 2.67731 -0.00071 0.00032 0.00236 0.00268 2.67999 R8 2.88845 0.00006 0.00006 0.00101 0.00106 2.88951 R9 2.08227 0.00006 0.00001 -0.00002 -0.00001 2.08226 R10 2.66682 0.00010 0.00015 0.00135 0.00150 2.66832 R11 2.82938 0.00006 0.00005 0.00105 0.00111 2.83050 R12 2.08700 0.00002 0.00004 -0.00014 -0.00010 2.08689 R13 2.68373 -0.00008 0.00008 0.00071 0.00079 2.68452 R14 2.04647 -0.00003 0.00009 0.00040 0.00049 2.04696 R15 2.70072 -0.00063 -0.00022 -0.00302 -0.00324 2.69748 R16 1.84217 0.00002 -0.00001 -0.00002 -0.00004 1.84214 R17 1.83715 -0.00001 -0.00001 -0.00005 -0.00006 1.83709 R18 2.54877 -0.00105 0.00026 0.00056 0.00082 2.54959 R19 2.29061 -0.00054 0.00008 -0.00024 -0.00016 2.29045 R20 2.71855 -0.00030 -0.00001 -0.00033 -0.00034 2.71820 R21 2.06375 0.00008 0.00008 0.00026 0.00034 2.06409 R22 2.06371 -0.00006 0.00013 0.00043 0.00056 2.06427 R23 2.06257 0.00012 0.00011 0.00080 0.00091 2.06348 R24 2.90636 -0.00065 0.00007 0.00037 0.00044 2.90680 R25 2.07704 0.00003 -0.00002 -0.00099 -0.00101 2.07603 R26 2.70604 0.00053 0.00006 -0.00016 -0.00013 2.70591 R27 2.91402 0.00019 -0.00013 -0.00069 -0.00082 2.91320 R28 2.90792 0.00030 0.00000 0.00004 0.00008 2.90799 R29 2.07056 0.00009 0.00017 0.00123 0.00140 2.07196 R30 2.68628 0.00042 -0.00036 -0.00478 -0.00515 2.68113 R31 2.68371 0.00067 0.00028 0.00294 0.00322 2.68693 R32 2.94312 -0.00047 0.00000 -0.00165 -0.00164 2.94148 R33 2.07543 0.00007 0.00001 -0.00013 -0.00013 2.07531 R34 2.68456 -0.00013 0.00009 0.00034 0.00043 2.68499 R35 2.93329 -0.00028 0.00050 0.00530 0.00579 2.93908 R36 2.06803 -0.00008 0.00016 0.00049 0.00065 2.06867 R37 2.66753 -0.00011 0.00012 0.00061 0.00072 2.66825 R38 2.06997 0.00007 0.00010 0.00077 0.00087 2.07084 R39 2.72343 0.00024 -0.00011 0.00000 -0.00011 2.72332 R40 1.84956 0.00021 -0.00008 0.00000 -0.00008 1.84948 R41 1.84220 -0.00007 0.00005 0.00057 0.00061 1.84281 R42 2.51660 -0.00034 0.00027 0.00113 0.00140 2.51800 R43 2.30109 -0.00006 -0.00002 -0.00073 -0.00074 2.30035 R44 2.72814 -0.00042 -0.00004 -0.00117 -0.00121 2.72693 R45 2.05918 0.00000 0.00015 0.00089 0.00105 2.06022 R46 2.05726 0.00005 0.00016 0.00232 0.00248 2.05974 R47 2.06855 0.00008 0.00002 -0.00015 -0.00012 2.06843 R48 2.90395 0.00051 -0.00015 -0.00198 -0.00212 2.90183 R49 2.07710 -0.00017 0.00022 0.00101 0.00122 2.07832 R50 2.67881 -0.00002 0.00015 0.00040 0.00054 2.67935 R51 2.90807 -0.00024 -0.00003 0.00056 0.00053 2.90860 R52 2.90550 -0.00036 0.00014 0.00067 0.00082 2.90632 R53 2.07124 0.00008 0.00008 0.00021 0.00029 2.07153 R54 2.71352 -0.00079 0.00017 0.00123 0.00140 2.71491 R55 2.61665 -0.00020 -0.00003 -0.00149 -0.00153 2.61512 R56 2.93077 0.00025 -0.00007 0.00079 0.00070 2.93147 R57 2.07405 -0.00002 0.00016 0.00073 0.00088 2.07493 R58 2.70344 -0.00007 -0.00011 -0.00075 -0.00086 2.70258 R59 2.93010 0.00036 -0.00011 -0.00236 -0.00248 2.92762 R60 2.06783 -0.00003 0.00012 0.00038 0.00050 2.06833 R61 2.69744 0.00003 0.00012 0.00067 0.00079 2.69823 R62 2.05770 -0.00012 0.00003 -0.00023 -0.00020 2.05750 R63 1.84249 -0.00020 0.00000 -0.00016 -0.00016 1.84233 R64 1.83145 -0.00001 -0.00001 -0.00003 -0.00003 1.83142 R65 1.84314 -0.00032 0.00002 -0.00006 -0.00004 1.84310 R66 2.52103 -0.00082 0.00019 0.00031 0.00050 2.52152 R67 2.29617 -0.00007 0.00003 -0.00009 -0.00006 2.29610 R68 2.72728 -0.00037 -0.00002 -0.00042 -0.00044 2.72685 R69 2.06265 -0.00004 0.00013 0.00057 0.00070 2.06335 R70 2.05814 -0.00009 0.00010 -0.00014 -0.00003 2.05810 R71 2.06065 0.00016 0.00012 0.00101 0.00113 2.06178 A1 2.15972 0.00025 -0.00012 -0.00084 -0.00102 2.15871 A2 2.08572 0.00065 -0.00007 0.00082 0.00073 2.08645 A3 2.03680 -0.00090 0.00017 -0.00051 -0.00035 2.03645 A4 1.94636 -0.00025 0.00027 0.00265 0.00293 1.94929 A5 1.95087 0.00029 -0.00004 0.00105 0.00095 1.95182 A6 1.89012 -0.00003 -0.00088 -0.00959 -0.01045 1.87967 A7 1.82540 0.00011 -0.00004 -0.00071 -0.00073 1.82467 A8 1.91589 0.00001 0.00018 -0.00089 -0.00073 1.91517 A9 1.93516 -0.00014 0.00057 0.00807 0.00866 1.94383 A10 1.92416 0.00005 -0.00039 -0.00344 -0.00388 1.92029 A11 1.86333 -0.00005 0.00013 0.00075 0.00088 1.86421 A12 1.97810 -0.00030 -0.00002 -0.00122 -0.00122 1.97688 A13 1.87776 0.00004 0.00015 0.00210 0.00226 1.88002 A14 1.87394 0.00020 0.00017 0.00120 0.00139 1.87533 A15 1.94462 0.00008 -0.00004 0.00069 0.00064 1.94526 A16 1.91265 -0.00005 -0.00002 0.00142 0.00138 1.91403 A17 1.87297 0.00003 0.00003 0.00006 0.00009 1.87306 A18 1.93953 -0.00003 0.00018 0.00124 0.00142 1.94095 A19 1.91681 -0.00011 0.00009 0.00021 0.00029 1.91710 A20 1.90590 0.00015 -0.00022 -0.00199 -0.00220 1.90370 A21 1.91579 0.00000 -0.00005 -0.00088 -0.00093 1.91486 A22 2.12746 -0.00024 0.00015 0.00182 0.00194 2.12940 A23 2.07253 0.00012 0.00008 0.00019 0.00028 2.07281 A24 2.08314 0.00012 -0.00024 -0.00207 -0.00231 2.08083 A25 2.05973 -0.00019 -0.00040 -0.00518 -0.00566 2.05407 A26 2.06020 -0.00115 0.00013 0.00064 0.00077 2.06096 A27 1.90598 -0.00001 -0.00020 -0.00062 -0.00082 1.90516 A28 1.84582 0.00001 0.00008 0.00073 0.00081 1.84663 A29 2.13605 -0.00172 0.00002 -0.00440 -0.00439 2.13167 A30 2.08398 0.00108 -0.00010 0.00172 0.00161 2.08559 A31 2.06299 0.00064 0.00008 0.00281 0.00287 2.06587 A32 2.21385 -0.00190 -0.00045 -0.00958 -0.01003 2.20382 A33 1.94767 -0.00005 -0.00003 0.00046 0.00043 1.94809 A34 1.81911 0.00008 0.00012 0.00146 0.00159 1.82070 A35 1.94112 -0.00020 -0.00016 -0.00273 -0.00288 1.93824 A36 1.91513 0.00007 -0.00006 -0.00079 -0.00085 1.91427 A37 1.92243 0.00004 0.00013 0.00148 0.00160 1.92404 A38 1.91580 0.00007 0.00000 0.00009 0.00009 1.91589 A39 1.85289 0.00003 -0.00002 0.00099 0.00094 1.85384 A40 1.95094 0.00001 -0.00018 -0.00652 -0.00679 1.94415 A41 1.99103 -0.00080 0.00056 0.00645 0.00699 1.99802 A42 1.90504 0.00014 -0.00027 0.00042 0.00015 1.90520 A43 1.91157 0.00034 0.00050 0.00619 0.00664 1.91822 A44 1.85176 0.00032 -0.00059 -0.00731 -0.00781 1.84395 A45 1.90421 -0.00006 0.00042 0.00290 0.00334 1.90755 A46 1.95876 -0.00029 0.00018 0.00178 0.00185 1.96061 A47 1.99371 0.00028 -0.00028 -0.00375 -0.00400 1.98971 A48 1.90744 -0.00007 -0.00026 -0.00138 -0.00163 1.90581 A49 1.80957 -0.00066 -0.00005 -0.00135 -0.00141 1.80816 A50 1.88321 0.00077 -0.00003 0.00155 0.00158 1.88478 A51 1.93428 0.00039 0.00017 0.00021 0.00034 1.93462 A52 1.88806 -0.00024 0.00012 0.00106 0.00120 1.88926 A53 1.95284 -0.00010 -0.00021 -0.00182 -0.00203 1.95081 A54 1.85713 -0.00025 -0.00015 -0.00078 -0.00091 1.85622 A55 1.88934 -0.00014 0.00018 0.00014 0.00032 1.88967 A56 1.94015 0.00034 -0.00011 0.00126 0.00114 1.94129 A57 1.95028 -0.00022 0.00020 -0.00179 -0.00169 1.94859 A58 1.83970 0.00023 0.00016 0.00199 0.00217 1.84187 A59 1.95819 -0.00007 -0.00042 -0.00400 -0.00439 1.95380 A60 1.90439 -0.00008 0.00005 0.00057 0.00065 1.90503 A61 1.93155 0.00025 -0.00008 0.00142 0.00135 1.93291 A62 1.87528 -0.00011 0.00011 0.00212 0.00221 1.87749 A63 1.94897 -0.00090 0.00021 -0.00127 -0.00106 1.94791 A64 1.87076 0.00078 -0.00039 -0.00265 -0.00306 1.86770 A65 1.92242 0.00012 0.00021 0.00419 0.00439 1.92682 A66 1.87967 0.00024 -0.00008 -0.00373 -0.00388 1.87578 A67 1.92116 0.00008 0.00004 0.00201 0.00207 1.92323 A68 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-0.00189 -0.03635 -0.03824 -0.23029 D178 2.96066 0.00006 -0.00154 -0.02253 -0.02408 2.93658 D179 -2.75534 0.00000 0.00393 0.05281 0.05674 -2.69860 D180 -0.68384 0.00014 0.00406 0.05468 0.05874 -0.62511 D181 1.45364 0.00010 0.00392 0.05361 0.05753 1.51117 Item Value Threshold Converged? Maximum Force 0.003425 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.352503 0.001800 NO RMS Displacement 0.070671 0.001200 NO Predicted change in Energy=-1.594182D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:44:55 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784451 -0.397331 1.093267 2 6 0 -3.323774 0.314758 -0.680061 3 6 0 -3.501351 1.736881 -0.142511 4 6 0 -3.519475 1.720262 1.386354 5 6 0 -4.440579 0.641725 1.867849 6 1 0 -4.488340 2.086403 -0.485782 7 1 0 -2.489185 1.512142 1.725093 8 1 0 -4.856695 0.708166 2.865732 9 1 0 -3.413045 0.280517 -1.765875 10 8 0 -4.345920 -0.562219 -0.208596 11 8 0 -2.036467 -0.135549 -0.291057 12 8 0 -2.473216 2.617434 -0.544195 13 1 0 -2.158114 2.358601 -1.429623 14 8 0 -3.952765 2.968227 1.908758 15 1 0 -3.378150 3.639078 1.502744 16 6 0 -5.763196 -1.421069 1.613202 17 8 0 -5.962937 -2.602626 0.993259 18 8 0 -6.405110 -1.179331 2.612493 19 6 0 -5.112553 -3.194549 -0.004490 20 1 0 -4.058677 -3.129728 0.275150 21 1 0 -5.421148 -4.241955 -0.035591 22 1 0 -5.273370 -2.732936 -0.980910 23 6 0 -0.202225 -0.523095 -1.874145 24 6 0 0.819544 -0.321538 0.311339 25 6 0 0.589064 -1.841921 0.369275 26 6 0 -0.834058 -2.206421 -0.145267 27 6 0 -1.393872 -1.117244 -1.104040 28 1 0 0.338059 -1.375357 -2.308476 29 1 0 0.627375 -2.155680 1.421008 30 1 0 -0.714843 -3.144064 -0.697507 31 1 0 -2.110817 -1.563659 -1.802302 32 1 0 0.104731 0.178817 0.975311 33 8 0 0.677099 0.195719 -1.002103 34 8 0 2.085206 0.091028 0.810923 35 8 0 1.540527 -2.549420 -0.413628 36 1 0 2.350441 -2.633165 0.129405 37 8 0 -1.733081 -2.448270 0.916310 38 1 0 -2.159092 -1.592258 1.107937 39 6 0 -0.591853 0.472488 -2.984789 40 8 0 0.194161 0.586500 -4.054672 41 8 0 -1.593320 1.161839 -2.924301 42 6 0 1.438811 -0.129083 -4.199986 43 1 0 1.863771 0.247354 -5.130732 44 1 0 2.117647 0.104582 -3.379854 45 1 0 1.259332 -1.204964 -4.291312 46 6 0 3.880382 1.327745 -0.285847 47 6 0 4.518784 1.266472 2.073625 48 6 0 5.165091 -0.072298 1.679542 49 6 0 4.274281 -0.921224 0.734968 50 6 0 3.247923 -0.047785 -0.029100 51 1 0 4.818979 1.136904 -0.826378 52 1 0 5.342858 -0.648282 2.597289 53 1 0 4.936289 -1.403020 0.008621 54 1 0 2.974726 -0.512971 -0.974834 55 1 0 3.619594 1.090245 2.675351 56 8 0 4.157166 2.032220 0.913072 57 8 0 5.374265 2.028684 2.849678 58 1 0 6.218965 2.053204 2.363525 59 8 0 6.399690 0.283108 1.051241 60 1 0 7.003056 -0.473528 1.103138 61 8 0 3.613746 -1.980320 1.428323 62 1 0 2.915760 -1.546259 1.953364 63 6 0 3.057094 2.154535 -1.289662 64 8 0 2.239884 3.145905 -0.929388 65 8 0 3.193716 1.889201 -2.467485 66 6 0 1.801241 3.409601 0.419782 67 1 0 0.850049 3.932410 0.301013 68 1 0 1.652510 2.485644 0.976850 69 1 0 2.525027 4.043420 0.934366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1556208 0.0560481 0.0547025 Leave Link 202 at Wed Mar 26 16:44:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5323.4923160053 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:44:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.89D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 608 615 620 620 620 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:44:57 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:44:57 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.009270 0.009171 -0.009456 Rot= 0.999999 -0.000685 0.000900 0.000419 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10688887932 Leave Link 401 at Wed Mar 26 16:45:00 2014, MaxMem= 1048576000 cpu: 27.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.14188152067 DIIS: error= 2.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.14188152067 IErMin= 1 ErrMin= 2.34D-03 ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.333 Goal= None Shift= 0.000 GapD= 1.333 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.91D-04 MaxDP=2.08D-02 OVMax= 2.80D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.91D-04 CP: 1.00D+00 E= -2172.16503705207 Delta-E= -0.023155531399 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16503705207 IErMin= 2 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: -0.624D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=2.71D-03 DE=-2.32D-02 OVMax= 4.65D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.15D-05 CP: 1.00D+00 1.08D+00 E= -2172.16510379818 Delta-E= -0.000066746105 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16510379818 IErMin= 2 ErrMin= 2.69D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 2.34D-04 IDIUse=3 WtCom= 3.66D-01 WtEn= 6.34D-01 Coeff-Com: -0.483D-01 0.628D+00 0.420D+00 Coeff-En: 0.000D+00 0.410D+00 0.590D+00 Coeff: -0.177D-01 0.490D+00 0.528D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=2.59D-03 DE=-6.67D-05 OVMax= 5.40D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.03D-05 CP: 1.00D+00 1.09D+00 3.22D-01 E= -2172.16528833321 Delta-E= -0.000184535036 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16528833321 IErMin= 4 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 2.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.164D-01 0.181D+00 0.363D+00 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.283D+00 0.717D+00 Coeff: -0.164D-01 0.181D+00 0.363D+00 0.473D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.39D-03 DE=-1.85D-04 OVMax= 2.45D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.32D-06 CP: 1.00D+00 1.09D+00 5.28D-01 5.43D-01 E= -2172.16537356749 Delta-E= -0.000085234273 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16537356749 IErMin= 5 ErrMin= 5.11D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-06 BMatP= 1.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.540D-01 0.191D+00 0.301D+00 0.460D+00 Coeff: -0.568D-02 0.540D-01 0.191D+00 0.301D+00 0.460D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=2.48D-04 DE=-8.52D-05 OVMax= 4.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.16537640535 Delta-E= -0.000002837861 Rises=F Damp=F DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16537640535 IErMin= 1 ErrMin= 7.15D-05 ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 5.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=2.48D-04 DE=-2.84D-06 OVMax= 3.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -2172.16538037171 Delta-E= -0.000003966359 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16538037171 IErMin= 2 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 5.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D+00 0.773D+00 Coeff: 0.227D+00 0.773D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.07D-04 DE=-3.97D-06 OVMax= 5.89D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 9.99D-01 E= -2172.16537931449 Delta-E= 0.000001057218 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16538037171 IErMin= 2 ErrMin= 2.76D-05 ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.596D+00 0.405D+00 Coeff: -0.134D-02 0.596D+00 0.405D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.09D-04 DE= 1.06D-06 OVMax= 3.90D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 1.01D+00 3.99D-01 E= -2172.16538125080 Delta-E= -0.000001936309 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16538125080 IErMin= 4 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.352D+00 0.249D+00 0.404D+00 Coeff: -0.499D-02 0.352D+00 0.249D+00 0.404D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=1.83D-05 DE=-1.94D-06 OVMax= 3.11D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.01D+00 4.13D-01 5.18D-01 E= -2172.16538127741 Delta-E= -0.000000026609 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16538127741 IErMin= 5 ErrMin= 5.81D-07 ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 3.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.131D+00 0.942D-01 0.201D+00 0.577D+00 Coeff: -0.234D-02 0.131D+00 0.942D-01 0.201D+00 0.577D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=3.48D-06 DE=-2.66D-08 OVMax= 4.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.01D+00 4.13D-01 5.27D-01 7.57D-01 E= -2172.16538127826 Delta-E= -0.000000000856 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16538127826 IErMin= 6 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-11 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03 0.231D-01 0.170D-01 0.477D-01 0.243D+00 0.670D+00 Coeff: -0.524D-03 0.231D-01 0.170D-01 0.477D-01 0.243D+00 0.670D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.35D-06 DE=-8.56D-10 OVMax= 2.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.01D+00 4.13D-01 5.31D-01 7.99D-01 CP: 8.40D-01 E= -2172.16538127806 Delta-E= 0.000000000203 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16538127826 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 5.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-04-0.287D-02-0.176D-02 0.379D-02 0.824D-01 0.465D+00 Coeff-Com: 0.453D+00 Coeff: -0.253D-04-0.287D-02-0.176D-02 0.379D-02 0.824D-01 0.465D+00 Coeff: 0.453D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.80D-09 MaxDP=8.44D-07 DE= 2.03D-10 OVMax= 1.65D-06 SCF Done: E(RB3LYP) = -2172.16538128 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0087 KE= 2.153492470306D+03 PE=-1.573329460360D+04 EE= 6.084144436010D+03 Leave Link 502 at Wed Mar 26 16:47:20 2014, MaxMem= 1048576000 cpu: 1112.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:47:21 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:47:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:48:04 2014, MaxMem= 1048576000 cpu: 343.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.43555708D+00-1.75989583D+00-9.20164341D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056872 0.000460919 -0.000246333 2 6 -0.000191400 -0.000231259 -0.000917015 3 6 -0.000050309 0.000208926 0.000387766 4 6 -0.000113269 0.000113970 0.000312679 5 6 -0.000085668 0.000217454 0.000263479 6 1 0.000164992 0.000198922 0.000048249 7 1 -0.000034581 -0.000031845 -0.000122802 8 1 -0.000032000 -0.000032783 -0.000189812 9 1 0.000030961 0.000178111 0.000351349 10 8 0.000954019 -0.000783143 0.000260469 11 8 -0.001154548 -0.000709867 -0.000157837 12 8 0.000045402 -0.000093670 -0.000513534 13 1 -0.000061656 -0.000050636 -0.000280034 14 8 -0.000008014 -0.000115437 -0.000220693 15 1 0.000064206 -0.000011412 0.000124683 16 6 0.000431808 -0.001014897 0.001506546 17 8 -0.000539913 0.000946804 -0.000598546 18 8 0.000035330 -0.000262103 -0.000974843 19 6 0.000152053 0.000441054 0.000581052 20 1 0.000166206 0.000123919 -0.000169460 21 1 0.000223817 0.000195623 -0.000005967 22 1 0.000097462 0.000015414 0.000051022 23 6 0.000523451 -0.001281786 -0.000192371 24 6 0.000725674 0.000183623 0.001293430 25 6 -0.000312033 -0.000186867 -0.000237407 26 6 -0.000441108 0.000423968 0.000069658 27 6 0.000535223 -0.000783108 0.000129657 28 1 -0.000388404 0.000208390 -0.000090527 29 1 0.000108434 0.000222302 0.000092293 30 1 0.000016096 0.000292931 0.000158461 31 1 -0.000241436 -0.000018791 0.000420271 32 1 0.000128773 -0.000472518 -0.000056870 33 8 -0.000401794 0.000782801 -0.000859662 34 8 -0.000930752 0.000224798 -0.000789094 35 8 -0.000631870 -0.000286947 -0.000765245 36 1 0.000449624 0.000476053 0.000158039 37 8 -0.000515464 -0.000096306 -0.000637183 38 1 0.000149287 -0.000057360 0.000091673 39 6 0.001611180 0.002595453 0.000792215 40 8 -0.000670841 -0.000978929 -0.000058190 41 8 -0.000320539 -0.000516167 0.000205407 42 6 0.000083911 0.000155507 -0.000338112 43 1 -0.000092179 -0.000128707 0.000195607 44 1 -0.000349397 0.000010659 -0.000164368 45 1 0.000179837 0.000002659 -0.000081439 46 6 0.000314208 -0.000188240 0.000180862 47 6 -0.000473220 0.000190552 -0.001091362 48 6 -0.000104139 -0.000093317 0.000494461 49 6 0.000085125 -0.000008555 -0.000961438 50 6 -0.000143190 -0.001398054 0.000767598 51 1 -0.000368996 0.000199895 0.000369695 52 1 -0.000052675 0.000272918 -0.000120699 53 1 -0.000229650 -0.000181380 0.000292429 54 1 0.000188913 -0.000056295 0.000024020 55 1 0.000323531 0.000004867 0.000187956 56 8 -0.000056375 -0.000072269 0.000193961 57 8 0.000191914 0.000085707 0.000386835 58 1 -0.000242098 -0.000021842 -0.000086354 59 8 0.000238441 0.000079169 -0.000060684 60 1 -0.000037989 -0.000021393 -0.000001106 61 8 0.000333538 0.000244331 0.000804331 62 1 0.000247198 -0.000181361 -0.000222213 63 6 0.000444347 0.001620107 0.000192299 64 8 0.000337756 -0.000776729 -0.000012607 65 8 -0.000389247 -0.000275255 0.000057959 66 6 -0.000096247 -0.000065715 0.000116967 67 1 0.000126517 -0.000171098 0.000009847 68 1 0.000118751 0.000268452 -0.000221176 69 1 -0.000010112 0.000009784 -0.000128244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595453 RMS 0.000482097 Leave Link 716 at Wed Mar 26 16:48:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003037556 RMS 0.000479077 Search for a local minimum. Step number 20 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47908D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 DE= -6.02D-05 DEPred=-1.59D-04 R= 3.77D-01 Trust test= 3.77D-01 RLast= 3.79D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00100 0.00319 0.00355 0.00590 0.00637 Eigenvalues --- 0.00727 0.00751 0.00824 0.00967 0.01013 Eigenvalues --- 0.01083 0.01089 0.01180 0.01243 0.01325 Eigenvalues --- 0.01363 0.01450 0.01471 0.01508 0.01522 Eigenvalues --- 0.01552 0.01585 0.01606 0.01706 0.01805 Eigenvalues --- 0.01975 0.02107 0.02193 0.02274 0.02455 Eigenvalues --- 0.02635 0.02892 0.03184 0.03312 0.03446 Eigenvalues --- 0.03718 0.04089 0.04248 0.04415 0.04492 Eigenvalues --- 0.04531 0.04737 0.04780 0.04899 0.05016 Eigenvalues --- 0.05096 0.05130 0.05202 0.05293 0.05403 Eigenvalues --- 0.05667 0.05717 0.05947 0.06104 0.06345 Eigenvalues --- 0.06476 0.06589 0.06718 0.06750 0.06842 Eigenvalues --- 0.06966 0.07109 0.07172 0.07452 0.07615 Eigenvalues --- 0.07723 0.07948 0.08575 0.08970 0.09534 Eigenvalues --- 0.09678 0.09826 0.10037 0.10092 0.10172 Eigenvalues --- 0.10617 0.10791 0.10821 0.10875 0.11210 Eigenvalues --- 0.12891 0.13611 0.14508 0.14735 0.15460 Eigenvalues --- 0.15800 0.15873 0.15924 0.15979 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16009 0.16017 0.16040 0.16061 Eigenvalues --- 0.16304 0.16446 0.17126 0.17568 0.17878 Eigenvalues --- 0.18359 0.18408 0.18859 0.19166 0.19689 Eigenvalues --- 0.20055 0.20091 0.20606 0.21432 0.22353 Eigenvalues --- 0.23667 0.24079 0.24872 0.24947 0.24988 Eigenvalues --- 0.24998 0.25198 0.25546 0.25691 0.26216 Eigenvalues --- 0.26460 0.26800 0.27422 0.27602 0.27804 Eigenvalues --- 0.28072 0.28141 0.28539 0.29239 0.29499 Eigenvalues --- 0.30074 0.30156 0.30347 0.30527 0.30557 Eigenvalues --- 0.30641 0.30753 0.30862 0.30920 0.30949 Eigenvalues --- 0.31034 0.31159 0.31230 0.31271 0.31476 Eigenvalues --- 0.31557 0.31592 0.31695 0.31733 0.31752 Eigenvalues --- 0.31806 0.31863 0.31963 0.32110 0.32711 Eigenvalues --- 0.33377 0.34333 0.37841 0.38706 0.39382 Eigenvalues --- 0.39944 0.40568 0.40614 0.40943 0.41181 Eigenvalues --- 0.41394 0.41993 0.42075 0.42192 0.42713 Eigenvalues --- 0.42962 0.43087 0.43438 0.43744 0.44396 Eigenvalues --- 0.44725 0.46045 0.46524 0.50415 0.52305 Eigenvalues --- 0.53420 0.53471 0.53588 0.53706 0.53880 Eigenvalues --- 0.53924 0.53980 0.54398 0.54745 0.61772 Eigenvalues --- 0.63053 0.81759 0.86297 0.88776 0.89427 Eigenvalues --- 0.93825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.33244110D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 9.97D-05 SmlDif= 1.00D-05 RMS Error= 0.9905077920D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57455 0.85153 -0.25022 -0.17586 Iteration 1 RMS(Cart)= 0.02690413 RMS(Int)= 0.00032245 Iteration 2 RMS(Cart)= 0.00049961 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001179 ITry= 1 IFail=0 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53383 0.00007 0.00003 -0.00010 -0.00007 2.53376 R2 2.61462 0.00010 -0.00004 0.00026 0.00022 2.61484 R3 2.85112 -0.00052 -0.00002 -0.00021 -0.00024 2.85088 R4 2.89253 0.00017 0.00012 0.00004 0.00015 2.89269 R5 2.05983 -0.00036 0.00021 -0.00057 -0.00036 2.05947 R6 2.69652 -0.00102 0.00072 -0.00241 -0.00170 2.69482 R7 2.67999 -0.00088 -0.00010 0.00061 0.00051 2.68050 R8 2.88951 0.00028 -0.00027 0.00084 0.00056 2.89007 R9 2.08226 -0.00010 0.00001 -0.00012 -0.00011 2.08215 R10 2.66832 0.00012 -0.00013 0.00085 0.00072 2.66904 R11 2.83050 0.00004 -0.00027 0.00072 0.00045 2.83095 R12 2.08689 -0.00006 0.00012 -0.00022 -0.00009 2.08680 R13 2.68452 -0.00016 -0.00007 0.00010 0.00003 2.68455 R14 2.04696 -0.00016 0.00004 -0.00008 -0.00004 2.04692 R15 2.69748 -0.00043 0.00065 -0.00194 -0.00129 2.69618 R16 1.84214 0.00024 -0.00004 0.00012 0.00008 1.84221 R17 1.83709 -0.00002 -0.00001 -0.00003 -0.00003 1.83706 R18 2.54959 -0.00146 0.00047 -0.00062 -0.00015 2.54944 R19 2.29045 -0.00087 0.00029 -0.00077 -0.00048 2.28997 R20 2.71820 -0.00027 0.00011 -0.00027 -0.00016 2.71804 R21 2.06409 0.00013 0.00005 -0.00014 -0.00009 2.06400 R22 2.06427 -0.00025 0.00010 -0.00019 -0.00008 2.06418 R23 2.06348 -0.00006 -0.00006 0.00036 0.00030 2.06378 R24 2.90680 0.00024 0.00025 0.00074 0.00100 2.90780 R25 2.07603 -0.00032 0.00035 -0.00098 -0.00063 2.07540 R26 2.70591 0.00004 0.00016 0.00014 0.00031 2.70622 R27 2.91320 0.00025 -0.00007 0.00003 -0.00004 2.91316 R28 2.90799 0.00001 -0.00002 0.00025 0.00023 2.90823 R29 2.07196 -0.00033 -0.00013 0.00017 0.00004 2.07200 R30 2.68113 0.00108 0.00095 -0.00132 -0.00038 2.68075 R31 2.68693 -0.00013 -0.00048 0.00059 0.00011 2.68704 R32 2.94148 0.00007 0.00063 -0.00162 -0.00099 2.94049 R33 2.07531 0.00003 0.00004 -0.00025 -0.00020 2.07510 R34 2.68499 0.00012 0.00015 0.00055 0.00070 2.68569 R35 2.93908 -0.00107 -0.00087 0.00123 0.00036 2.93944 R36 2.06867 -0.00033 0.00014 -0.00037 -0.00023 2.06844 R37 2.66825 -0.00015 0.00006 0.00011 0.00017 2.66842 R38 2.07084 -0.00010 -0.00008 0.00034 0.00026 2.07109 R39 2.72332 0.00003 -0.00032 0.00003 -0.00029 2.72302 R40 1.84948 0.00042 -0.00018 0.00037 0.00020 1.84968 R41 1.84281 -0.00010 -0.00011 0.00019 0.00008 1.84289 R42 2.51800 -0.00023 0.00020 0.00032 0.00052 2.51851 R43 2.30035 -0.00001 0.00023 -0.00073 -0.00050 2.29985 R44 2.72693 -0.00016 0.00037 -0.00102 -0.00065 2.72627 R45 2.06022 -0.00025 -0.00002 0.00007 0.00004 2.06027 R46 2.05974 -0.00034 -0.00052 0.00114 0.00062 2.06037 R47 2.06843 -0.00003 0.00010 -0.00012 -0.00002 2.06841 R48 2.90183 0.00076 0.00034 0.00002 0.00035 2.90218 R49 2.07832 -0.00053 0.00011 -0.00053 -0.00041 2.07791 R50 2.67935 -0.00029 0.00022 0.00009 0.00030 2.67965 R51 2.90860 0.00004 -0.00045 -0.00001 -0.00047 2.90813 R52 2.90632 -0.00009 0.00005 0.00016 0.00021 2.90653 R53 2.07153 -0.00017 0.00006 -0.00014 -0.00007 2.07146 R54 2.71491 -0.00069 -0.00004 -0.00053 -0.00057 2.71434 R55 2.61512 0.00017 0.00051 -0.00060 -0.00009 2.61503 R56 2.93147 0.00036 -0.00042 0.00185 0.00144 2.93291 R57 2.07493 -0.00026 0.00006 -0.00006 0.00000 2.07493 R58 2.70258 0.00022 0.00006 -0.00023 -0.00017 2.70240 R59 2.92762 0.00043 0.00054 -0.00146 -0.00092 2.92670 R60 2.06833 -0.00025 0.00011 -0.00021 -0.00010 2.06823 R61 2.69823 -0.00004 0.00004 0.00050 0.00054 2.69877 R62 2.05750 -0.00004 0.00013 -0.00043 -0.00030 2.05720 R63 1.84233 -0.00016 0.00006 -0.00046 -0.00039 1.84194 R64 1.83142 -0.00001 0.00000 -0.00001 -0.00002 1.83140 R65 1.84310 -0.00038 0.00009 -0.00065 -0.00056 1.84254 R66 2.52152 -0.00090 0.00036 -0.00065 -0.00029 2.52123 R67 2.29610 -0.00004 0.00010 -0.00007 0.00003 2.29613 R68 2.72685 -0.00024 0.00013 -0.00067 -0.00054 2.72631 R69 2.06335 -0.00019 0.00006 -0.00005 0.00000 2.06335 R70 2.05810 -0.00036 0.00030 -0.00078 -0.00049 2.05762 R71 2.06178 -0.00006 -0.00011 0.00059 0.00048 2.06226 A1 2.15871 0.00057 0.00002 0.00018 0.00019 2.15889 A2 2.08645 0.00142 -0.00059 0.00171 0.00112 2.08758 A3 2.03645 -0.00198 0.00074 -0.00224 -0.00150 2.03494 A4 1.94929 -0.00058 -0.00046 0.00058 0.00012 1.94941 A5 1.95182 0.00033 -0.00041 0.00190 0.00147 1.95329 A6 1.87967 0.00095 0.00141 -0.00489 -0.00346 1.87620 A7 1.82467 0.00045 0.00021 0.00100 0.00121 1.82588 A8 1.91517 0.00019 0.00075 -0.00056 0.00019 1.91536 A9 1.94383 -0.00140 -0.00157 0.00221 0.00064 1.94447 A10 1.92029 0.00007 0.00043 -0.00108 -0.00067 1.91962 A11 1.86421 0.00007 0.00006 0.00054 0.00060 1.86481 A12 1.97688 -0.00044 0.00027 -0.00165 -0.00138 1.97550 A13 1.88002 -0.00005 -0.00040 0.00104 0.00065 1.88067 A14 1.87533 0.00049 -0.00004 0.00147 0.00143 1.87675 A15 1.94526 -0.00014 -0.00033 -0.00023 -0.00057 1.94469 A16 1.91403 0.00007 -0.00060 0.00087 0.00027 1.91430 A17 1.87306 -0.00001 0.00008 -0.00013 -0.00006 1.87301 A18 1.94095 -0.00008 -0.00007 0.00064 0.00057 1.94152 A19 1.91710 -0.00025 0.00015 -0.00005 0.00010 1.91719 A20 1.90370 0.00022 0.00022 -0.00097 -0.00074 1.90295 A21 1.91486 0.00004 0.00021 -0.00033 -0.00012 1.91474 A22 2.12940 -0.00049 -0.00027 0.00065 0.00037 2.12978 A23 2.07281 0.00017 0.00012 0.00013 0.00025 2.07306 A24 2.08083 0.00033 0.00018 -0.00083 -0.00066 2.08018 A25 2.05407 -0.00020 0.00107 -0.00234 -0.00128 2.05279 A26 2.06096 -0.00043 0.00005 0.00105 0.00110 2.06206 A27 1.90516 -0.00015 -0.00028 0.00004 -0.00024 1.90492 A28 1.84663 0.00005 -0.00005 0.00051 0.00046 1.84709 A29 2.13167 -0.00304 0.00194 -0.00540 -0.00352 2.12815 A30 2.08559 0.00185 -0.00106 0.00275 0.00164 2.08723 A31 2.06587 0.00119 -0.00095 0.00249 0.00148 2.06734 A32 2.20382 -0.00303 0.00276 -0.00788 -0.00512 2.19870 A33 1.94809 0.00011 -0.00027 0.00153 0.00126 1.94935 A34 1.82070 0.00023 -0.00028 0.00104 0.00076 1.82146 A35 1.93824 -0.00004 0.00071 -0.00189 -0.00117 1.93706 A36 1.91427 -0.00006 0.00011 -0.00090 -0.00079 1.91348 A37 1.92404 -0.00022 -0.00021 0.00049 0.00028 1.92432 A38 1.91589 0.00002 -0.00006 -0.00028 -0.00034 1.91554 A39 1.85384 -0.00015 -0.00041 0.00193 0.00150 1.85534 A40 1.94415 0.00018 0.00228 -0.00509 -0.00281 1.94134 A41 1.99802 -0.00057 -0.00082 0.00162 0.00078 1.99880 A42 1.90520 0.00024 -0.00101 0.00322 0.00221 1.90740 A43 1.91822 0.00056 -0.00131 0.00455 0.00322 1.92144 A44 1.84395 -0.00020 0.00119 -0.00589 -0.00469 1.83926 A45 1.90755 -0.00007 0.00007 0.00080 0.00088 1.90843 A46 1.96061 -0.00020 -0.00035 0.00169 0.00132 1.96193 A47 1.98971 0.00038 0.00063 -0.00229 -0.00164 1.98807 A48 1.90581 -0.00011 0.00002 -0.00083 -0.00081 1.90499 A49 1.80816 -0.00045 0.00053 -0.00188 -0.00136 1.80680 A50 1.88478 0.00041 -0.00085 0.00223 0.00139 1.88618 A51 1.93462 0.00027 0.00030 0.00146 0.00174 1.93636 A52 1.88926 -0.00030 -0.00011 -0.00099 -0.00109 1.88816 A53 1.95081 -0.00018 0.00027 -0.00238 -0.00210 1.94870 A54 1.85622 -0.00003 -0.00006 0.00032 0.00026 1.85649 A55 1.88967 -0.00004 0.00027 0.00087 0.00116 1.89082 A56 1.94129 0.00030 -0.00068 0.00088 0.00018 1.94147 A57 1.94859 -0.00006 0.00128 -0.00183 -0.00058 1.94802 A58 1.84187 0.00012 -0.00037 0.00139 0.00103 1.84290 A59 1.95380 0.00031 0.00049 -0.00093 -0.00044 1.95336 A60 1.90503 -0.00007 -0.00017 0.00017 0.00001 1.90505 A61 1.93291 -0.00019 -0.00077 0.00074 -0.00002 1.93289 A62 1.87749 -0.00011 -0.00053 0.00061 0.00007 1.87756 A63 1.94791 -0.00065 0.00123 -0.00293 -0.00170 1.94622 A64 1.86770 0.00046 -0.00006 -0.00098 -0.00104 1.86666 A65 1.92682 -0.00009 -0.00114 0.00215 0.00101 1.92782 A66 1.87578 0.00029 0.00127 -0.00130 -0.00003 1.87576 A67 1.92323 0.00035 -0.00063 0.00281 0.00217 1.92540 A68 1.92091 -0.00036 -0.00061 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0.00643 -0.01362 -0.00719 0.41039 D161 2.44168 -0.00030 0.00662 -0.01460 -0.00798 2.43370 D162 2.74661 -0.00010 0.00043 -0.00089 -0.00046 2.74616 D163 -1.39578 0.00011 0.00035 0.00023 0.00058 -1.39520 D164 0.71239 0.00004 -0.00036 0.00219 0.00183 0.71422 D165 -1.50692 0.00012 -0.00827 0.01382 0.00555 -1.50137 D166 0.56938 -0.00009 -0.00763 0.01357 0.00594 0.57532 D167 2.67449 -0.00013 -0.00734 0.01220 0.00486 2.67935 D168 2.71064 0.00003 -0.00843 0.01472 0.00630 2.71694 D169 -1.49625 -0.00018 -0.00778 0.01448 0.00670 -1.48955 D170 0.60886 -0.00022 -0.00750 0.01311 0.00561 0.61447 D171 0.68625 -0.00025 -0.00890 0.01583 0.00694 0.69318 D172 2.76254 -0.00047 -0.00825 0.01559 0.00733 2.76988 D173 -1.41553 -0.00050 -0.00797 0.01422 0.00625 -1.40928 D174 1.27694 0.00004 -0.00058 -0.00891 -0.00949 1.26745 D175 -0.91399 0.00020 -0.00087 -0.00876 -0.00964 -0.92364 D176 -2.96822 -0.00018 -0.00059 -0.00932 -0.00990 -2.97812 D177 -0.23029 0.00046 0.00883 -0.00581 0.00302 -0.22727 D178 2.93658 0.00008 0.00484 -0.01835 -0.01351 2.92307 D179 -2.69860 0.00014 -0.01158 0.03469 0.02311 -2.67549 D180 -0.62511 0.00015 -0.01198 0.03634 0.02436 -0.60075 D181 1.51117 0.00010 -0.01195 0.03552 0.02357 1.53474 Item Value Threshold Converged? Maximum Force 0.003038 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.141428 0.001800 NO RMS Displacement 0.026953 0.001200 NO Predicted change in Energy=-1.777872D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:48:04 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.782648 -0.397555 1.087206 2 6 0 -3.317680 0.326283 -0.675618 3 6 0 -3.483598 1.743506 -0.121426 4 6 0 -3.503313 1.707965 1.407395 5 6 0 -4.431293 0.628903 1.875052 6 1 0 -4.466708 2.106379 -0.461776 7 1 0 -2.474575 1.489812 1.744377 8 1 0 -4.847388 0.686148 2.873488 9 1 0 -3.403099 0.305959 -1.761900 10 8 0 -4.346624 -0.548267 -0.217339 11 8 0 -2.034149 -0.136003 -0.287205 12 8 0 -2.446697 2.618803 -0.513280 13 1 0 -2.123720 2.357282 -1.395119 14 8 0 -3.930149 2.951428 1.945648 15 1 0 -3.348244 3.624028 1.553181 16 6 0 -5.770897 -1.419878 1.591343 17 8 0 -5.972467 -2.592063 0.954601 18 8 0 -6.432703 -1.177065 2.576994 19 6 0 -5.094448 -3.188144 -0.016251 20 1 0 -4.048050 -3.117591 0.288740 21 1 0 -5.397630 -4.237069 -0.047831 22 1 0 -5.233036 -2.734122 -0.999789 23 6 0 -0.201087 -0.509412 -1.872693 24 6 0 0.817227 -0.321481 0.316408 25 6 0 0.587625 -1.842495 0.363496 26 6 0 -0.832769 -2.207002 -0.156959 27 6 0 -1.393141 -1.111153 -1.108079 28 1 0 0.342675 -1.356464 -2.312005 29 1 0 0.623992 -2.162205 1.413392 30 1 0 -0.710655 -3.139833 -0.716426 31 1 0 -2.110562 -1.553349 -1.808744 32 1 0 0.104551 0.174325 0.986098 33 8 0 0.671535 0.207215 -0.991896 34 8 0 2.083736 0.085934 0.818239 35 8 0 1.544342 -2.541783 -0.421049 36 1 0 2.351258 -2.627962 0.126240 37 8 0 -1.733232 -2.459122 0.901122 38 1 0 -2.160834 -1.605376 1.099414 39 6 0 -0.589452 0.498358 -2.972705 40 8 0 0.164153 0.580701 -4.068833 41 8 0 -1.586107 1.193138 -2.901176 42 6 0 1.402556 -0.140754 -4.233725 43 1 0 1.788930 0.196855 -5.195687 44 1 0 2.111812 0.127887 -3.450438 45 1 0 1.224337 -1.219953 -4.273877 46 6 0 3.879729 1.315353 -0.287655 47 6 0 4.504768 1.282997 2.074832 48 6 0 5.155488 -0.059482 1.700702 49 6 0 4.274467 -0.921029 0.757127 50 6 0 3.248171 -0.058370 -0.018206 51 1 0 4.821079 1.120310 -0.821411 52 1 0 5.326412 -0.623206 2.627319 53 1 0 4.943562 -1.403940 0.038129 54 1 0 2.979134 -0.534062 -0.959713 55 1 0 3.602804 1.113070 2.674142 56 8 0 4.149672 2.035224 0.903843 57 8 0 5.355232 2.054957 2.846665 58 1 0 6.199341 2.082329 2.360052 59 8 0 6.394903 0.290006 1.078805 60 1 0 6.998480 -0.465390 1.144363 61 8 0 3.616411 -1.980339 1.453092 62 1 0 2.918399 -1.547435 1.978508 63 6 0 3.060391 2.129871 -1.304276 64 8 0 2.240277 3.122936 -0.956037 65 8 0 3.189407 1.842216 -2.477725 66 6 0 1.800360 3.397871 0.390167 67 1 0 0.836200 3.895545 0.268026 68 1 0 1.677192 2.480511 0.963632 69 1 0 2.511511 4.057951 0.889670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1557100 0.0561426 0.0548136 Leave Link 202 at Wed Mar 26 16:48:04 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5326.4118691783 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:48:04 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.89D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 612 615 620 620 621 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:48:06 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:48:06 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.001942 0.000328 -0.000744 Rot= 1.000000 -0.000297 0.000254 0.000204 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10664995991 Leave Link 401 at Wed Mar 26 16:48:09 2014, MaxMem= 1048576000 cpu: 27.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16152282954 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16152282954 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-03 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.334 Goal= None Shift= 0.000 GapD= 1.334 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.33D-04 MaxDP=7.67D-03 OVMax= 1.00D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -2172.16546711089 Delta-E= -0.003944281357 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16546711089 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.588D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.587D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=1.86D-03 DE=-3.94D-03 OVMax= 2.49D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 1.07D+00 E= -2172.16545756365 Delta-E= 0.000009547239 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16546711089 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-05 BMatP= 4.51D-05 IDIUse=3 WtCom= 3.71D-01 WtEn= 6.29D-01 Coeff-Com: -0.511D-01 0.667D+00 0.384D+00 Coeff-En: 0.000D+00 0.549D+00 0.451D+00 Coeff: -0.190D-01 0.593D+00 0.426D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.82D-03 DE= 9.55D-06 OVMax= 2.35D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.71D-06 CP: 1.00D+00 1.08D+00 3.66D-01 E= -2172.16551825848 Delta-E= -0.000060694830 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16551825848 IErMin= 4 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 4.51D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.171D-01 0.183D+00 0.287D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.162D+00 0.838D+00 Coeff: -0.170D-01 0.183D+00 0.287D+00 0.548D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=5.39D-04 DE=-6.07D-05 OVMax= 8.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16548986224 Delta-E= 0.000028396243 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16548986224 IErMin= 1 ErrMin= 6.74D-05 ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 5.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=5.39D-04 DE= 2.84D-05 OVMax= 3.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 E= -2172.16549357455 Delta-E= -0.000003712314 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16549357455 IErMin= 2 ErrMin= 3.00D-05 ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 5.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D+00 0.688D+00 Coeff: 0.312D+00 0.688D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=2.61D-04 DE=-3.71D-06 OVMax= 4.68D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 1.00D+00 9.91D-01 E= -2172.16549343730 Delta-E= 0.000000137258 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16549357455 IErMin= 2 ErrMin= 3.00D-05 ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-02 0.510D+00 0.485D+00 Coeff: 0.578D-02 0.510D+00 0.485D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.88D-04 DE= 1.37D-07 OVMax= 3.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 1.00D+00 5.05D-01 E= -2172.16549506038 Delta-E= -0.000001623081 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16549506038 IErMin= 4 ErrMin= 8.16D-06 ErrMax= 8.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-08 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.317D+00 0.320D+00 0.369D+00 Coeff: -0.528D-02 0.317D+00 0.320D+00 0.369D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=3.79D-05 DE=-1.62D-06 OVMax= 4.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.00D+00 5.11D-01 4.14D-01 E= -2172.16549513643 Delta-E= -0.000000076049 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16549513643 IErMin= 5 ErrMin= 7.58D-07 ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 9.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.139D+00 0.141D+00 0.182D+00 0.540D+00 Coeff: -0.273D-02 0.139D+00 0.141D+00 0.182D+00 0.540D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=3.67D-06 DE=-7.60D-08 OVMax= 6.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.00D+00 5.09D-01 4.18D-01 8.06D-01 E= -2172.16549513729 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16549513729 IErMin= 6 ErrMin= 2.50D-07 ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-03 0.280D-01 0.286D-01 0.434D-01 0.274D+00 0.626D+00 Coeff: -0.671D-03 0.280D-01 0.286D-01 0.434D-01 0.274D+00 0.626D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.30D-06 DE=-8.62D-10 OVMax= 3.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.00D+00 5.10D-01 4.20D-01 8.46D-01 CP: 8.34D-01 E= -2172.16549513726 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16549513729 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-04-0.172D-02-0.163D-02 0.207D-02 0.101D+00 0.411D+00 Coeff-Com: 0.489D+00 Coeff: -0.450D-04-0.172D-02-0.163D-02 0.207D-02 0.101D+00 0.411D+00 Coeff: 0.489D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.03D-06 DE= 3.09D-11 OVMax= 1.82D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 1.00D+00 1.00D+00 5.10D-01 4.23D-01 8.57D-01 CP: 8.75D-01 6.06D-01 E= -2172.16549513750 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16549513750 IErMin= 8 ErrMin= 5.35D-08 ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-04-0.440D-02-0.442D-02-0.392D-02 0.314D-01 0.185D+00 Coeff-Com: 0.307D+00 0.490D+00 Coeff: 0.498D-04-0.440D-02-0.442D-02-0.392D-02 0.314D-01 0.185D+00 Coeff: 0.307D+00 0.490D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.25D-09 MaxDP=3.18D-07 DE=-2.41D-10 OVMax= 5.09D-07 SCF Done: E(RB3LYP) = -2172.16549514 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0087 KE= 2.153500896477D+03 PE=-1.573913217842D+04 EE= 6.087053917629D+03 Leave Link 502 at Wed Mar 26 16:50:33 2014, MaxMem= 1048576000 cpu: 1140.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:50:33 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:50:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:51:16 2014, MaxMem= 1048576000 cpu: 341.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.46833561D+00-1.75610839D+00-8.90767713D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341784 0.000379945 0.000176590 2 6 0.000044654 0.000184257 -0.000800494 3 6 0.000043014 0.000285824 0.000227991 4 6 -0.000225794 0.000136825 0.000291050 5 6 -0.000012924 0.000247335 0.000152086 6 1 0.000152121 0.000204986 0.000119066 7 1 -0.000039702 -0.000055055 -0.000121658 8 1 -0.000063477 -0.000062783 -0.000132347 9 1 -0.000101700 0.000088385 0.000304466 10 8 0.000905072 -0.000944366 0.000499412 11 8 -0.001335113 -0.001026712 -0.000094276 12 8 -0.000196022 0.000015505 -0.000049624 13 1 -0.000147876 -0.000079443 -0.000404868 14 8 0.000034978 -0.000070832 -0.000190405 15 1 0.000043643 -0.000032839 0.000079121 16 6 -0.001198119 -0.000054949 -0.000093369 17 8 -0.000052162 0.000656250 -0.000250826 18 8 0.000664256 -0.000527499 -0.000205234 19 6 0.000024758 0.000226480 0.000498982 20 1 0.000177117 0.000103119 -0.000287781 21 1 0.000219551 0.000117931 -0.000019141 22 1 0.000135518 0.000003412 0.000147710 23 6 0.001341351 0.000408822 0.000846895 24 6 0.000745108 0.000304807 0.001551940 25 6 -0.000124356 0.000154076 -0.000127817 26 6 -0.000421915 0.000622519 -0.000136519 27 6 0.000476222 -0.000839962 -0.000061533 28 1 -0.000344437 0.000364659 -0.000075988 29 1 0.000192004 0.000105708 0.000044936 30 1 0.000031661 0.000208317 0.000138238 31 1 -0.000199946 0.000081252 0.000389332 32 1 0.000092662 -0.000549702 -0.000106870 33 8 0.000223269 0.000165413 -0.000376078 34 8 -0.000965642 0.000217847 -0.000751861 35 8 -0.000320395 -0.000564061 -0.000250551 36 1 0.000242421 0.000300059 0.000133748 37 8 -0.000486679 -0.000037837 -0.000611342 38 1 0.000222497 0.000003126 0.000082624 39 6 -0.000759180 -0.002079048 -0.002147973 40 8 -0.000398120 0.000037129 0.000597437 41 8 0.000521745 0.001346227 0.000974819 42 6 0.000589103 0.000322084 -0.000263672 43 1 -0.000035269 -0.000110388 0.000124537 44 1 -0.000275682 -0.000070936 -0.000039863 45 1 0.000074760 0.000063845 -0.000153949 46 6 0.000609920 0.000572837 -0.000150395 47 6 -0.000301085 0.000302952 -0.000988898 48 6 -0.000162644 -0.000242551 0.000364430 49 6 0.000077171 -0.000066216 -0.000433318 50 6 -0.000142254 -0.001124963 0.000624677 51 1 -0.000165565 0.000027392 0.000322890 52 1 -0.000074584 0.000103647 -0.000203692 53 1 -0.000235264 -0.000107385 0.000233593 54 1 0.000074325 0.000126994 -0.000167890 55 1 0.000292461 -0.000056550 0.000127635 56 8 0.000200802 -0.000505790 0.000123641 57 8 0.000062379 0.000313671 0.000519880 58 1 -0.000026872 -0.000139997 -0.000045139 59 8 0.000281614 0.000146496 -0.000122125 60 1 -0.000038505 -0.000010023 0.000005876 61 8 0.000227100 0.000287250 0.000255135 62 1 0.000004841 -0.000153896 -0.000286728 63 6 -0.001453914 0.000210706 0.000717265 64 8 0.000772848 -0.000633600 -0.000402683 65 8 0.000418034 0.000267998 -0.000097942 66 6 -0.000153420 0.000281426 0.000396368 67 1 0.000076178 -0.000138620 -0.000071908 68 1 -0.000048257 0.000353537 -0.000260920 69 1 -0.000130069 -0.000065043 -0.000086694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147973 RMS 0.000466753 Leave Link 716 at Wed Mar 26 16:51:16 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002315349 RMS 0.000383194 Search for a local minimum. Step number 21 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38319D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -1.14D-04 DEPred=-1.78D-04 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.4142D-01 4.7790D-01 Trust test= 6.40D-01 RLast= 1.59D-01 DXMaxT set to 1.41D-01 ITU= 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 ITU= 0 Eigenvalues --- 0.00095 0.00313 0.00356 0.00594 0.00641 Eigenvalues --- 0.00728 0.00745 0.00877 0.00977 0.01019 Eigenvalues --- 0.01089 0.01111 0.01185 0.01293 0.01343 Eigenvalues --- 0.01363 0.01450 0.01470 0.01516 0.01543 Eigenvalues --- 0.01558 0.01590 0.01607 0.01734 0.01815 Eigenvalues --- 0.02011 0.02178 0.02211 0.02266 0.02572 Eigenvalues --- 0.02658 0.03065 0.03201 0.03346 0.03602 Eigenvalues --- 0.04006 0.04132 0.04283 0.04414 0.04526 Eigenvalues --- 0.04589 0.04746 0.04795 0.04975 0.05074 Eigenvalues --- 0.05094 0.05131 0.05242 0.05394 0.05418 Eigenvalues --- 0.05669 0.05712 0.05953 0.06110 0.06345 Eigenvalues --- 0.06536 0.06567 0.06723 0.06749 0.06837 Eigenvalues --- 0.06994 0.07095 0.07173 0.07419 0.07617 Eigenvalues --- 0.07723 0.07946 0.08626 0.09011 0.09538 Eigenvalues --- 0.09682 0.09801 0.10031 0.10096 0.10184 Eigenvalues --- 0.10611 0.10790 0.10818 0.10878 0.11236 Eigenvalues --- 0.12923 0.13579 0.14495 0.14640 0.15573 Eigenvalues --- 0.15799 0.15851 0.15897 0.15977 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16016 0.16024 0.16045 0.16110 Eigenvalues --- 0.16206 0.16480 0.17290 0.17519 0.17828 Eigenvalues --- 0.18359 0.18468 0.18874 0.19195 0.19750 Eigenvalues --- 0.20037 0.20160 0.20621 0.21090 0.22339 Eigenvalues --- 0.23662 0.24058 0.24924 0.24948 0.24995 Eigenvalues --- 0.25029 0.25146 0.25540 0.25687 0.26183 Eigenvalues --- 0.26609 0.26861 0.27340 0.27656 0.27832 Eigenvalues --- 0.28033 0.28106 0.29021 0.29245 0.29401 Eigenvalues --- 0.30147 0.30173 0.30345 0.30523 0.30542 Eigenvalues --- 0.30668 0.30749 0.30863 0.30923 0.30951 Eigenvalues --- 0.31043 0.31130 0.31237 0.31264 0.31475 Eigenvalues --- 0.31558 0.31594 0.31706 0.31733 0.31752 Eigenvalues --- 0.31805 0.31857 0.31951 0.32117 0.32705 Eigenvalues --- 0.33376 0.34253 0.37811 0.38892 0.39374 Eigenvalues --- 0.39930 0.40564 0.40612 0.40902 0.41243 Eigenvalues --- 0.41286 0.42024 0.42104 0.42356 0.42719 Eigenvalues --- 0.42979 0.43135 0.43467 0.43780 0.44393 Eigenvalues --- 0.45774 0.46042 0.47761 0.50718 0.52506 Eigenvalues --- 0.53429 0.53477 0.53593 0.53704 0.53883 Eigenvalues --- 0.53890 0.53940 0.54402 0.55156 0.60473 Eigenvalues --- 0.64175 0.75417 0.86539 0.87669 0.89282 Eigenvalues --- 0.90473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.62088793D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.97D-05 SmlDif= 1.00D-05 RMS Error= 0.7402660290D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.88605 0.17228 -0.25048 0.07570 0.11646 Iteration 1 RMS(Cart)= 0.02526297 RMS(Int)= 0.00019559 Iteration 2 RMS(Cart)= 0.00030966 RMS(Int)= 0.00000791 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000791 ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53376 0.00000 0.00000 -0.00001 -0.00002 2.53374 R2 2.61484 -0.00008 -0.00006 0.00042 0.00035 2.61520 R3 2.85088 -0.00040 0.00008 -0.00031 -0.00023 2.85065 R4 2.89269 0.00048 0.00022 0.00141 0.00163 2.89432 R5 2.05947 -0.00030 -0.00023 0.00001 -0.00022 2.05925 R6 2.69482 -0.00073 0.00026 -0.00218 -0.00191 2.69291 R7 2.68050 -0.00044 -0.00046 0.00088 0.00042 2.68092 R8 2.89007 0.00025 -0.00010 0.00088 0.00078 2.89086 R9 2.08215 -0.00011 -0.00001 0.00002 0.00001 2.08216 R10 2.66904 -0.00017 -0.00025 0.00043 0.00018 2.66922 R11 2.83095 0.00000 -0.00007 0.00023 0.00016 2.83110 R12 2.08680 -0.00006 -0.00007 0.00013 0.00007 2.08686 R13 2.68455 -0.00016 -0.00010 -0.00012 -0.00022 2.68432 R14 2.04692 -0.00010 -0.00013 0.00019 0.00006 2.04698 R15 2.69618 0.00008 0.00033 -0.00085 -0.00051 2.69567 R16 1.84221 0.00033 0.00001 0.00034 0.00035 1.84256 R17 1.83706 -0.00003 0.00002 -0.00011 -0.00009 1.83697 R18 2.54944 -0.00109 -0.00038 -0.00034 -0.00071 2.54873 R19 2.28997 -0.00063 -0.00009 -0.00052 -0.00061 2.28935 R20 2.71804 -0.00009 0.00002 -0.00012 -0.00010 2.71795 R21 2.06400 0.00010 -0.00012 0.00009 -0.00003 2.06397 R22 2.06418 -0.00017 -0.00018 0.00018 -0.00001 2.06418 R23 2.06378 -0.00015 -0.00018 0.00036 0.00019 2.06396 R24 2.90780 0.00060 -0.00019 0.00254 0.00235 2.91015 R25 2.07540 -0.00042 0.00004 -0.00118 -0.00114 2.07426 R26 2.70622 0.00024 -0.00015 0.00019 0.00005 2.70627 R27 2.91316 0.00042 0.00017 0.00042 0.00059 2.91375 R28 2.90823 -0.00008 -0.00002 0.00071 0.00068 2.90891 R29 2.07200 -0.00037 -0.00022 -0.00009 -0.00030 2.07170 R30 2.68075 0.00070 0.00036 -0.00015 0.00021 2.68097 R31 2.68704 -0.00087 -0.00032 -0.00104 -0.00136 2.68568 R32 2.94049 0.00018 0.00002 -0.00038 -0.00036 2.94013 R33 2.07510 0.00002 0.00000 0.00028 0.00028 2.07538 R34 2.68569 0.00015 -0.00020 0.00110 0.00090 2.68659 R35 2.93944 -0.00093 -0.00058 -0.00068 -0.00126 2.93818 R36 2.06844 -0.00024 -0.00022 0.00003 -0.00019 2.06826 R37 2.66842 -0.00022 -0.00018 -0.00014 -0.00032 2.66810 R38 2.07109 -0.00015 -0.00016 0.00043 0.00027 2.07136 R39 2.72302 0.00001 0.00022 -0.00057 -0.00035 2.72268 R40 1.84968 0.00025 0.00011 0.00045 0.00056 1.85024 R41 1.84289 -0.00008 -0.00006 0.00006 0.00001 1.84290 R42 2.51851 -0.00023 -0.00045 0.00073 0.00028 2.51880 R43 2.29985 0.00040 0.00004 -0.00020 -0.00016 2.29969 R44 2.72627 0.00022 0.00008 -0.00045 -0.00038 2.72590 R45 2.06027 -0.00016 -0.00021 0.00035 0.00014 2.06040 R46 2.06037 -0.00023 -0.00020 0.00090 0.00069 2.06106 R47 2.06841 -0.00007 -0.00005 0.00006 0.00001 2.06841 R48 2.90218 0.00061 0.00009 0.00104 0.00113 2.90331 R49 2.07791 -0.00030 -0.00027 -0.00006 -0.00032 2.07758 R50 2.67965 -0.00029 -0.00026 0.00005 -0.00021 2.67944 R51 2.90813 0.00030 0.00011 -0.00039 -0.00028 2.90786 R52 2.90653 0.00006 -0.00023 0.00086 0.00062 2.90715 R53 2.07146 -0.00017 -0.00013 -0.00003 -0.00016 2.07130 R54 2.71434 -0.00047 -0.00014 -0.00101 -0.00115 2.71320 R55 2.61503 0.00038 -0.00002 0.00051 0.00049 2.61552 R56 2.93291 0.00011 0.00002 0.00138 0.00140 2.93431 R57 2.07493 -0.00024 -0.00023 0.00009 -0.00014 2.07479 R58 2.70240 0.00030 0.00016 0.00009 0.00025 2.70266 R59 2.92670 -0.00005 0.00012 -0.00202 -0.00190 2.92480 R60 2.06823 -0.00025 -0.00017 -0.00001 -0.00018 2.06806 R61 2.69877 -0.00023 -0.00023 0.00040 0.00016 2.69893 R62 2.05720 0.00007 -0.00004 0.00029 0.00025 2.05745 R63 1.84194 0.00000 0.00003 -0.00031 -0.00028 1.84165 R64 1.83140 -0.00002 0.00001 -0.00007 -0.00006 1.83134 R65 1.84254 -0.00023 0.00003 -0.00062 -0.00059 1.84195 R66 2.52123 -0.00058 -0.00027 -0.00085 -0.00113 2.52011 R67 2.29613 0.00008 -0.00005 0.00035 0.00029 2.29643 R68 2.72631 0.00014 0.00006 -0.00056 -0.00049 2.72581 R69 2.06335 -0.00012 -0.00020 0.00027 0.00008 2.06343 R70 2.05762 -0.00043 -0.00013 -0.00061 -0.00074 2.05687 R71 2.06226 -0.00016 -0.00020 0.00071 0.00051 2.06277 A1 2.15889 0.00051 0.00012 0.00093 0.00106 2.15995 A2 2.08758 0.00126 0.00004 0.00247 0.00250 2.09008 A3 2.03494 -0.00176 -0.00014 -0.00349 -0.00363 2.03131 A4 1.94941 -0.00038 -0.00032 0.00117 0.00084 1.95025 A5 1.95329 0.00010 -0.00003 0.00044 0.00043 1.95372 A6 1.87620 0.00111 0.00129 -0.00265 -0.00137 1.87484 A7 1.82588 0.00035 -0.00011 0.00136 0.00125 1.82713 A8 1.91536 0.00014 -0.00040 0.00234 0.00195 1.91731 A9 1.94447 -0.00138 -0.00051 -0.00250 -0.00302 1.94145 A10 1.91962 0.00002 0.00052 -0.00114 -0.00060 1.91902 A11 1.86481 0.00011 -0.00023 0.00126 0.00103 1.86583 A12 1.97550 -0.00021 0.00010 -0.00015 -0.00006 1.97544 A13 1.88067 -0.00008 -0.00019 -0.00041 -0.00060 1.88007 A14 1.87675 0.00034 -0.00039 0.00265 0.00226 1.87902 A15 1.94469 -0.00019 0.00019 -0.00229 -0.00210 1.94259 A16 1.91430 0.00009 0.00010 -0.00079 -0.00069 1.91361 A17 1.87301 -0.00003 -0.00004 0.00031 0.00028 1.87329 A18 1.94152 -0.00010 -0.00029 0.00054 0.00025 1.94177 A19 1.91719 -0.00018 -0.00016 0.00027 0.00012 1.91731 A20 1.90295 0.00017 0.00034 -0.00051 -0.00018 1.90278 A21 1.91474 0.00004 0.00004 0.00019 0.00023 1.91497 A22 2.12978 -0.00041 -0.00019 -0.00029 -0.00047 2.12931 A23 2.07306 0.00010 -0.00016 0.00041 0.00025 2.07332 A24 2.08018 0.00032 0.00035 -0.00018 0.00017 2.08035 A25 2.05279 -0.00006 0.00051 -0.00106 -0.00053 2.05226 A26 2.06206 0.00059 -0.00031 0.00505 0.00474 2.06681 A27 1.90492 -0.00031 0.00033 -0.00083 -0.00050 1.90442 A28 1.84709 -0.00001 -0.00014 0.00046 0.00031 1.84740 A29 2.12815 -0.00232 0.00012 -0.00448 -0.00434 2.12381 A30 2.08723 0.00138 0.00008 0.00279 0.00289 2.09012 A31 2.06734 0.00095 -0.00013 0.00148 0.00137 2.06871 A32 2.19870 -0.00213 0.00077 -0.00641 -0.00563 2.19307 A33 1.94935 0.00027 -0.00006 0.00311 0.00305 1.95241 A34 1.82146 0.00025 -0.00021 0.00125 0.00104 1.82250 A35 1.93706 -0.00010 0.00024 -0.00196 -0.00171 1.93535 A36 1.91348 -0.00010 0.00014 -0.00128 -0.00113 1.91235 A37 1.92432 -0.00032 -0.00016 -0.00071 -0.00086 1.92345 A38 1.91554 0.00001 0.00004 -0.00037 -0.00034 1.91521 A39 1.85534 -0.00006 -0.00008 0.00071 0.00064 1.85598 A40 1.94134 -0.00007 0.00023 -0.00186 -0.00162 1.93972 A41 1.99880 -0.00031 -0.00061 0.00059 -0.00002 1.99878 A42 1.90740 0.00016 0.00023 0.00206 0.00229 1.90970 A43 1.92144 0.00008 -0.00086 0.00208 0.00123 1.92267 A44 1.83926 0.00021 0.00108 -0.00341 -0.00235 1.83691 A45 1.90843 -0.00039 -0.00061 -0.00058 -0.00119 1.90724 A46 1.96193 -0.00004 -0.00036 0.00159 0.00125 1.96318 A47 1.98807 0.00047 0.00041 0.00056 0.00097 1.98904 A48 1.90499 0.00019 0.00047 0.00015 0.00062 1.90561 A49 1.80680 -0.00009 0.00017 -0.00052 -0.00034 1.80646 A50 1.88618 -0.00014 -0.00002 -0.00139 -0.00142 1.88476 A51 1.93636 -0.00010 -0.00049 0.00139 0.00091 1.93727 A52 1.88816 -0.00022 -0.00001 -0.00209 -0.00211 1.88605 A53 1.94870 0.00027 0.00050 0.00056 0.00106 1.94977 A54 1.85649 0.00019 0.00018 0.00043 0.00060 1.85709 A55 1.89082 -0.00010 -0.00045 0.00090 0.00045 1.89127 A56 1.94147 -0.00005 0.00025 -0.00119 -0.00094 1.94054 A57 1.94802 0.00030 -0.00040 0.00118 0.00080 1.94882 A58 1.84290 -0.00012 -0.00026 0.00132 0.00105 1.84395 A59 1.95336 0.00029 0.00052 -0.00091 -0.00039 1.95297 A60 1.90505 -0.00004 -0.00005 -0.00032 -0.00038 1.90466 A61 1.93289 -0.00045 0.00023 -0.00144 -0.00122 1.93167 A62 1.87756 0.00002 -0.00007 0.00030 0.00023 1.87779 A63 1.94622 0.00006 -0.00022 0.00149 0.00126 1.94748 A64 1.86666 -0.00001 0.00060 -0.00353 -0.00292 1.86373 A65 1.92782 -0.00019 -0.00022 -0.00074 -0.00097 1.92685 A66 1.87576 0.00006 -0.00010 -0.00001 -0.00011 1.87565 A67 1.92540 0.00028 -0.00019 0.00352 0.00334 1.92873 A68 1.92036 -0.00021 0.00017 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-1.66992 -0.00002 0.00035 -0.00273 -0.00238 -1.67229 D160 0.41039 0.00007 0.00109 -0.00271 -0.00162 0.40877 D161 2.43370 -0.00006 0.00097 -0.00261 -0.00164 2.43207 D162 2.74616 -0.00003 -0.00003 -0.00001 -0.00004 2.74612 D163 -1.39520 0.00006 0.00000 0.00087 0.00087 -1.39433 D164 0.71422 0.00000 -0.00002 0.00177 0.00175 0.71597 D165 -1.50137 0.00015 0.00039 0.00068 0.00106 -1.50032 D166 0.57532 -0.00009 -0.00025 0.00141 0.00116 0.57648 D167 2.67935 -0.00012 -0.00037 -0.00008 -0.00045 2.67890 D168 2.71694 0.00011 -0.00042 0.00074 0.00031 2.71725 D169 -1.48955 -0.00013 -0.00106 0.00147 0.00041 -1.48914 D170 0.61447 -0.00016 -0.00117 -0.00002 -0.00119 0.61328 D171 0.69318 0.00013 -0.00022 0.00132 0.00109 0.69428 D172 2.76988 -0.00011 -0.00086 0.00205 0.00119 2.77107 D173 -1.40928 -0.00014 -0.00098 0.00056 -0.00041 -1.40970 D174 1.26745 0.00013 0.00372 -0.01134 -0.00761 1.25984 D175 -0.92364 0.00019 0.00401 -0.01059 -0.00658 -0.93022 D176 -2.97812 0.00009 0.00393 -0.01067 -0.00675 -2.98486 D177 -0.22727 -0.00023 0.00055 -0.01736 -0.01681 -0.24407 D178 2.92307 0.00023 0.00276 0.00148 0.00423 2.92730 D179 -2.67549 0.00008 -0.00615 0.02697 0.02082 -2.65467 D180 -0.60075 -0.00009 -0.00638 0.02758 0.02119 -0.57956 D181 1.53474 0.00007 -0.00613 0.02707 0.02095 1.55568 Item Value Threshold Converged? Maximum Force 0.002315 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.104199 0.001800 NO RMS Displacement 0.025258 0.001200 NO Predicted change in Energy=-1.027900D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:51:16 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.782476 -0.401819 1.082691 2 6 0 -3.313225 0.335165 -0.669595 3 6 0 -3.471965 1.746876 -0.097145 4 6 0 -3.490731 1.691237 1.431504 5 6 0 -4.425294 0.611570 1.884693 6 1 0 -4.453553 2.119570 -0.431233 7 1 0 -2.463185 1.462205 1.764999 8 1 0 -4.843017 0.659010 2.882998 9 1 0 -3.395950 0.328532 -1.756138 10 8 0 -4.345850 -0.539586 -0.223283 11 8 0 -2.034033 -0.139412 -0.280880 12 8 0 -2.432624 2.622836 -0.481314 13 1 0 -2.105245 2.362928 -1.362211 14 8 0 -3.910018 2.929646 1.986763 15 1 0 -3.320364 3.603464 1.608320 16 6 0 -5.780021 -1.424316 1.567437 17 8 0 -5.988232 -2.580459 0.904829 18 8 0 -6.443096 -1.196106 2.555324 19 6 0 -5.097181 -3.165520 -0.060764 20 1 0 -4.052816 -3.085924 0.248879 21 1 0 -5.388719 -4.217568 -0.097564 22 1 0 -5.234934 -2.710070 -1.043869 23 6 0 -0.195357 -0.506700 -1.864195 24 6 0 0.817404 -0.324559 0.328716 25 6 0 0.584681 -1.845581 0.371875 26 6 0 -0.834181 -2.207618 -0.153883 27 6 0 -1.391110 -1.110552 -1.104533 28 1 0 0.349992 -1.351883 -2.303628 29 1 0 0.617238 -2.165385 1.422022 30 1 0 -0.712409 -3.139778 -0.714352 31 1 0 -2.108527 -1.551774 -1.806036 32 1 0 0.106811 0.169531 1.001617 33 8 0 0.671326 0.209762 -0.977380 34 8 0 2.084561 0.079934 0.829226 35 8 0 1.543937 -2.546801 -0.408698 36 1 0 2.348801 -2.632288 0.142241 37 8 0 -1.738303 -2.459035 0.901013 38 1 0 -2.159907 -1.603193 1.103092 39 6 0 -0.579725 0.505992 -2.961527 40 8 0 0.149562 0.564533 -4.075668 41 8 0 -1.545650 1.239741 -2.863777 42 6 0 1.377655 -0.169055 -4.261119 43 1 0 1.737374 0.145519 -5.241139 44 1 0 2.109191 0.112812 -3.502859 45 1 0 1.194746 -1.248147 -4.273783 46 6 0 3.874826 1.307535 -0.289700 47 6 0 4.500547 1.300191 2.070687 48 6 0 5.155857 -0.043680 1.708397 49 6 0 4.278142 -0.918070 0.772366 50 6 0 3.247916 -0.066533 -0.008029 51 1 0 4.817669 1.111190 -0.819978 52 1 0 5.328916 -0.596672 2.640978 53 1 0 4.948556 -1.404395 0.057052 54 1 0 2.980127 -0.550128 -0.946013 55 1 0 3.600634 1.132150 2.673451 56 8 0 4.142212 2.040812 0.894044 57 8 0 5.349036 2.082049 2.835160 58 1 0 6.190539 2.112329 2.344523 59 8 0 6.394060 0.303904 1.082720 60 1 0 6.999795 -0.449093 1.155159 61 8 0 3.624864 -1.974815 1.476854 62 1 0 2.929463 -1.540739 2.004182 63 6 0 3.054049 2.108817 -1.315416 64 8 0 2.240075 3.110326 -0.979453 65 8 0 3.192722 1.816502 -2.486771 66 6 0 1.792593 3.396209 0.361687 67 1 0 0.823371 3.881795 0.230893 68 1 0 1.677768 2.485050 0.945922 69 1 0 2.495848 4.070241 0.854278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559696 0.0561613 0.0548794 Leave Link 202 at Wed Mar 26 16:51:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5327.7810119755 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:51:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.89D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 608 615 620 620 621 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:51:18 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:51:18 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000933 -0.000403 0.001755 Rot= 1.000000 -0.000260 0.000172 -0.000005 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10685341518 Leave Link 401 at Wed Mar 26 16:51:21 2014, MaxMem= 1048576000 cpu: 27.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16201318180 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16201318180 IErMin= 1 ErrMin= 1.00D-03 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.334 Goal= None Shift= 0.000 GapD= 1.334 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.21D-04 MaxDP=1.28D-02 OVMax= 1.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 E= -2172.16561465083 Delta-E= -0.003601469036 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16561465083 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.686D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.685D-01 0.107D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.20D-03 DE=-3.60D-03 OVMax= 1.66D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.07D+00 E= -2172.16564527632 Delta-E= -0.000030625481 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16564527632 IErMin= 3 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.419D-01 0.546D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.418D-01 0.545D+00 0.497D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=6.20D-04 DE=-3.06D-05 OVMax= 1.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.71D-06 CP: 1.00D+00 1.08D+00 4.95D-01 E= -2172.16566007641 Delta-E= -0.000014800097 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16566007641 IErMin= 4 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.168D+00 0.338D+00 0.508D+00 Coeff: -0.142D-01 0.168D+00 0.338D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=3.37D-04 DE=-1.48D-05 OVMax= 5.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16560823703 Delta-E= 0.000051839382 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16560823703 IErMin= 1 ErrMin= 6.15D-05 ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-06 BMatP= 5.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=3.37D-04 DE= 5.18D-05 OVMax= 3.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 E= -2172.16561192104 Delta-E= -0.000003684009 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16561192104 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 5.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D+00 0.697D+00 Coeff: 0.303D+00 0.697D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=3.40D-04 DE=-3.68D-06 OVMax= 5.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 1.00D+00 9.92D-01 E= -2172.16561119121 Delta-E= 0.000000729832 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16561192104 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02 0.549D+00 0.448D+00 Coeff: 0.269D-02 0.549D+00 0.448D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.95D-04 DE= 7.30D-07 OVMax= 3.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.41D-07 CP: 1.00D+00 1.01D+00 4.62D-01 E= -2172.16561338913 Delta-E= -0.000002197923 Rises=F Damp=F DIIS: error= 5.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16561338913 IErMin= 4 ErrMin= 5.53D-06 ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-02 0.332D+00 0.284D+00 0.390D+00 Coeff: -0.547D-02 0.332D+00 0.284D+00 0.390D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=2.81D-05 DE=-2.20D-06 OVMax= 3.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.01D+00 4.67D-01 4.57D-01 E= -2172.16561343991 Delta-E= -0.000000050782 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16561343991 IErMin= 5 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.131D+00 0.113D+00 0.173D+00 0.586D+00 Coeff: -0.248D-02 0.131D+00 0.113D+00 0.173D+00 0.586D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=3.81D-06 DE=-5.08D-08 OVMax= 4.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 1.01D+00 4.66D-01 4.62D-01 8.45D-01 E= -2172.16561344055 Delta-E= -0.000000000640 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16561344055 IErMin= 6 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-03 0.198D-01 0.169D-01 0.331D-01 0.319D+00 0.611D+00 Coeff: -0.495D-03 0.198D-01 0.169D-01 0.331D-01 0.319D+00 0.611D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.26D-06 DE=-6.40D-10 OVMax= 3.05D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.01D+00 4.66D-01 4.63D-01 9.04D-01 CP: 7.52D-01 E= -2172.16561344095 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16561344095 IErMin= 7 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-04-0.187D-02-0.167D-02 0.187D-02 0.136D+00 0.382D+00 Coeff-Com: 0.484D+00 Coeff: -0.400D-04-0.187D-02-0.167D-02 0.187D-02 0.136D+00 0.382D+00 Coeff: 0.484D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.57D-09 MaxDP=6.07D-07 DE=-3.98D-10 OVMax= 1.39D-06 SCF Done: E(RB3LYP) = -2172.16561344 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0087 KE= 2.153500109446D+03 PE=-1.574187003828D+04 EE= 6.088423303416D+03 Leave Link 502 at Wed Mar 26 16:53:32 2014, MaxMem= 1048576000 cpu: 1043.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:53:33 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:53:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:54:16 2014, MaxMem= 1048576000 cpu: 343.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.44568626D+00-1.75946008D+00-8.97097793D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187182 0.000281338 0.000158260 2 6 0.000526479 0.000382570 -0.000119184 3 6 0.000142015 0.000381623 -0.000143810 4 6 -0.000120971 0.000112968 0.000182762 5 6 -0.000083899 0.000206825 0.000011928 6 1 0.000075247 0.000001989 0.000126331 7 1 -0.000058848 -0.000004582 -0.000127379 8 1 -0.000083519 -0.000110336 -0.000120745 9 1 -0.000020495 0.000053824 0.000030951 10 8 0.000442864 -0.000368342 0.000497554 11 8 -0.000806215 -0.000329351 -0.000266914 12 8 -0.000365137 -0.000125994 0.000312222 13 1 0.000141354 -0.000085765 -0.000277591 14 8 0.000056475 -0.000114409 -0.000142176 15 1 0.000022024 -0.000024144 -0.000017233 16 6 -0.000925944 0.000075082 -0.000185711 17 8 0.000345294 0.000343235 -0.000332442 18 8 0.000538068 -0.000177611 0.000060228 19 6 -0.000103473 -0.000359032 0.000125553 20 1 -0.000037760 0.000077239 -0.000024872 21 1 0.000107554 0.000059813 -0.000019654 22 1 0.000139389 -0.000071795 0.000159983 23 6 0.000689702 0.000550750 0.000583499 24 6 0.000754271 0.000186410 0.001279747 25 6 0.000255806 0.000211609 0.000106102 26 6 -0.000328520 0.000463700 0.000013996 27 6 0.000149871 -0.000557593 -0.000116412 28 1 -0.000094980 0.000193404 0.000105084 29 1 0.000146819 0.000044393 -0.000102139 30 1 0.000102673 0.000119895 0.000203954 31 1 -0.000027176 0.000158976 0.000167228 32 1 -0.000078691 -0.000433832 -0.000178453 33 8 -0.000025321 -0.000179295 -0.000633382 34 8 -0.000826339 0.000243578 -0.000462288 35 8 0.000009247 -0.000427494 0.000250955 36 1 0.000028034 0.000351613 -0.000087411 37 8 -0.000442820 -0.000364925 -0.000503266 38 1 0.000128155 -0.000038417 0.000021528 39 6 0.000136572 -0.000155970 -0.000934308 40 8 -0.000783143 -0.000356763 0.000206041 41 8 -0.000049644 0.000278771 0.000421520 42 6 0.000582717 0.000226579 -0.000123923 43 1 0.000035085 -0.000054390 0.000186135 44 1 -0.000155196 -0.000114638 -0.000037451 45 1 0.000003252 0.000076644 -0.000056921 46 6 0.000033616 0.000060515 -0.000343552 47 6 -0.000109562 0.000276884 -0.000726010 48 6 -0.000129850 -0.000302127 0.000222808 49 6 -0.000055152 -0.000221165 0.000135572 50 6 0.000085582 -0.000581553 0.000363450 51 1 -0.000221644 -0.000024495 0.000143980 52 1 -0.000052976 -0.000050713 -0.000234234 53 1 -0.000147682 -0.000009363 0.000210882 54 1 0.000020101 0.000190261 -0.000102200 55 1 0.000160076 -0.000067712 0.000051263 56 8 -0.000060484 -0.000667867 0.000141188 57 8 -0.000016670 0.000277989 0.000448555 58 1 0.000147527 -0.000157070 -0.000015243 59 8 0.000192413 0.000193776 -0.000049229 60 1 -0.000008904 -0.000021246 0.000004000 61 8 0.000314381 0.000045458 0.000024456 62 1 -0.000255661 -0.000108521 -0.000332019 63 6 0.000530893 0.001653352 -0.000007230 64 8 0.000169335 -0.000804045 -0.000252275 65 8 -0.000416407 -0.000638581 -0.000039039 66 6 -0.000257076 0.000454056 0.000303996 67 1 0.000067015 -0.000123850 0.000036242 68 1 -0.000086961 0.000185908 -0.000090417 69 1 -0.000229970 -0.000188040 -0.000092837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653352 RMS 0.000323865 Leave Link 716 at Wed Mar 26 16:54:16 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385785 RMS 0.000252099 Search for a local minimum. Step number 22 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25210D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.18D-04 DEPred=-1.03D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.3784D-01 4.7554D-01 Trust test= 1.15D+00 RLast= 1.59D-01 DXMaxT set to 2.38D-01 ITU= 1 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 ITU= 1 0 Eigenvalues --- 0.00084 0.00279 0.00354 0.00591 0.00641 Eigenvalues --- 0.00649 0.00733 0.00893 0.00976 0.01019 Eigenvalues --- 0.01088 0.01107 0.01207 0.01292 0.01355 Eigenvalues --- 0.01445 0.01453 0.01472 0.01487 0.01549 Eigenvalues --- 0.01566 0.01590 0.01672 0.01750 0.01812 Eigenvalues --- 0.02046 0.02159 0.02248 0.02441 0.02629 Eigenvalues --- 0.02760 0.03120 0.03231 0.03348 0.03611 Eigenvalues --- 0.04040 0.04139 0.04242 0.04418 0.04516 Eigenvalues --- 0.04593 0.04777 0.04820 0.04978 0.05090 Eigenvalues --- 0.05097 0.05130 0.05244 0.05398 0.05503 Eigenvalues --- 0.05666 0.05718 0.05960 0.06096 0.06333 Eigenvalues --- 0.06465 0.06553 0.06665 0.06748 0.06848 Eigenvalues --- 0.06988 0.07098 0.07191 0.07458 0.07614 Eigenvalues --- 0.07720 0.07963 0.08477 0.09011 0.09533 Eigenvalues --- 0.09595 0.09844 0.10031 0.10095 0.10189 Eigenvalues --- 0.10593 0.10795 0.10817 0.10881 0.11305 Eigenvalues --- 0.12867 0.13443 0.14270 0.14620 0.15297 Eigenvalues --- 0.15766 0.15829 0.15898 0.15972 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16011 0.16013 0.16027 0.16059 0.16118 Eigenvalues --- 0.16246 0.16695 0.17146 0.17346 0.17924 Eigenvalues --- 0.18253 0.18501 0.18887 0.19115 0.19772 Eigenvalues --- 0.20019 0.20161 0.20357 0.20987 0.22336 Eigenvalues --- 0.23672 0.24161 0.24821 0.24959 0.24985 Eigenvalues --- 0.25008 0.25355 0.25573 0.25688 0.26334 Eigenvalues --- 0.26732 0.26816 0.27125 0.27562 0.27845 Eigenvalues --- 0.27908 0.28142 0.28472 0.29263 0.29678 Eigenvalues --- 0.30159 0.30266 0.30342 0.30470 0.30546 Eigenvalues --- 0.30648 0.30757 0.30859 0.30924 0.30949 Eigenvalues --- 0.31052 0.31137 0.31234 0.31265 0.31480 Eigenvalues --- 0.31562 0.31594 0.31699 0.31733 0.31757 Eigenvalues --- 0.31805 0.31883 0.31943 0.32123 0.32699 Eigenvalues --- 0.33376 0.34061 0.37821 0.38521 0.39456 Eigenvalues --- 0.39556 0.40413 0.40711 0.40838 0.41082 Eigenvalues --- 0.41253 0.41897 0.42058 0.42343 0.42713 Eigenvalues --- 0.42995 0.43060 0.43554 0.43950 0.44391 Eigenvalues --- 0.45359 0.46066 0.46489 0.49296 0.52600 Eigenvalues --- 0.53433 0.53481 0.53593 0.53721 0.53828 Eigenvalues --- 0.53886 0.53942 0.54402 0.55290 0.58438 Eigenvalues --- 0.65263 0.83203 0.84701 0.87238 0.89244 Eigenvalues --- 0.89586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.64078620D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.80D-04 SmlDif= 1.00D-05 RMS Error= 0.8846812984D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.15521 0.18993 -0.40235 -0.24174 0.29895 Iteration 1 RMS(Cart)= 0.04977888 RMS(Int)= 0.00051590 Iteration 2 RMS(Cart)= 0.00105084 RMS(Int)= 0.00001494 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001494 ITry= 1 IFail=0 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53374 -0.00007 0.00000 -0.00045 -0.00045 2.53329 R2 2.61520 -0.00016 0.00011 -0.00001 0.00009 2.61529 R3 2.85065 -0.00006 0.00007 -0.00030 -0.00023 2.85042 R4 2.89432 0.00018 0.00090 0.00205 0.00295 2.89727 R5 2.05925 -0.00003 0.00008 0.00002 0.00010 2.05935 R6 2.69291 -0.00025 -0.00078 -0.00171 -0.00249 2.69042 R7 2.68092 -0.00075 -0.00036 -0.00065 -0.00101 2.67991 R8 2.89086 -0.00006 0.00019 0.00079 0.00098 2.89184 R9 2.08216 -0.00011 0.00003 -0.00014 -0.00012 2.08204 R10 2.66922 -0.00031 -0.00008 -0.00045 -0.00053 2.66869 R11 2.83110 0.00001 -0.00004 -0.00013 -0.00018 2.83093 R12 2.08686 -0.00009 0.00005 -0.00004 0.00001 2.08688 R13 2.68432 -0.00021 -0.00017 -0.00059 -0.00076 2.68356 R14 2.04698 -0.00008 -0.00003 0.00003 0.00000 2.04698 R15 2.69567 0.00006 0.00001 -0.00046 -0.00045 2.69522 R16 1.84256 0.00032 0.00013 0.00073 0.00086 1.84342 R17 1.83697 0.00000 -0.00002 -0.00009 -0.00011 1.83685 R18 2.54873 -0.00007 -0.00053 -0.00036 -0.00089 2.54783 R19 2.28935 -0.00028 -0.00027 -0.00063 -0.00090 2.28845 R20 2.71795 0.00002 -0.00006 -0.00006 -0.00011 2.71783 R21 2.06397 -0.00004 0.00003 -0.00025 -0.00022 2.06375 R22 2.06418 -0.00008 -0.00006 0.00000 -0.00006 2.06412 R23 2.06396 -0.00020 0.00002 0.00000 0.00002 2.06398 R24 2.91015 0.00003 0.00007 0.00187 0.00194 2.91209 R25 2.07426 -0.00024 -0.00025 -0.00148 -0.00174 2.07252 R26 2.70627 -0.00061 0.00024 -0.00135 -0.00109 2.70518 R27 2.91375 0.00025 0.00033 0.00121 0.00153 2.91528 R28 2.90891 -0.00035 0.00015 0.00145 0.00158 2.91049 R29 2.07170 -0.00025 -0.00015 -0.00074 -0.00089 2.07081 R30 2.68097 0.00041 0.00088 0.00121 0.00209 2.68306 R31 2.68568 -0.00139 -0.00066 -0.00331 -0.00398 2.68170 R32 2.94013 0.00028 -0.00016 0.00045 0.00027 2.94040 R33 2.07538 -0.00011 0.00006 0.00020 0.00027 2.07565 R34 2.68659 -0.00002 0.00011 0.00115 0.00126 2.68785 R35 2.93818 -0.00018 -0.00099 -0.00209 -0.00307 2.93511 R36 2.06826 -0.00019 -0.00012 -0.00038 -0.00050 2.06776 R37 2.66810 -0.00009 -0.00016 -0.00042 -0.00058 2.66752 R38 2.07136 -0.00015 0.00006 0.00007 0.00012 2.07148 R39 2.72268 -0.00003 0.00003 -0.00068 -0.00065 2.72203 R40 1.85024 -0.00006 0.00015 0.00053 0.00068 1.85093 R41 1.84290 -0.00009 -0.00007 -0.00007 -0.00014 1.84275 R42 2.51880 -0.00033 -0.00004 -0.00019 -0.00024 2.51856 R43 2.29969 0.00025 -0.00005 0.00004 -0.00001 2.29968 R44 2.72590 0.00031 -0.00014 0.00026 0.00012 2.72602 R45 2.06040 -0.00017 -0.00006 -0.00010 -0.00015 2.06025 R46 2.06106 -0.00016 -0.00007 0.00049 0.00042 2.06148 R47 2.06841 -0.00008 0.00005 -0.00009 -0.00004 2.06838 R48 2.90331 -0.00003 0.00083 0.00035 0.00118 2.90449 R49 2.07758 -0.00025 -0.00039 -0.00045 -0.00084 2.07674 R50 2.67944 -0.00021 -0.00010 -0.00038 -0.00047 2.67897 R51 2.90786 0.00050 0.00018 -0.00006 0.00012 2.90797 R52 2.90715 0.00011 0.00008 0.00111 0.00119 2.90834 R53 2.07130 -0.00010 0.00004 -0.00030 -0.00026 2.07104 R54 2.71320 -0.00011 -0.00073 -0.00121 -0.00194 2.71126 R55 2.61552 0.00038 0.00027 0.00117 0.00143 2.61695 R56 2.93431 -0.00012 0.00046 0.00105 0.00150 2.93581 R57 2.07479 -0.00019 -0.00010 -0.00037 -0.00048 2.07431 R58 2.70266 0.00023 0.00007 0.00065 0.00071 2.70337 R59 2.92480 -0.00002 0.00013 -0.00291 -0.00278 2.92202 R60 2.06806 -0.00022 -0.00009 -0.00051 -0.00060 2.06746 R61 2.69893 -0.00014 0.00007 0.00011 0.00018 2.69911 R62 2.05745 0.00000 0.00005 0.00020 0.00024 2.05769 R63 1.84165 0.00013 -0.00013 -0.00004 -0.00017 1.84148 R64 1.83134 0.00001 -0.00002 -0.00004 -0.00005 1.83129 R65 1.84195 -0.00005 -0.00034 -0.00043 -0.00077 1.84119 R66 2.52011 -0.00017 -0.00044 -0.00174 -0.00218 2.51793 R67 2.29643 0.00015 0.00006 0.00058 0.00064 2.29707 R68 2.72581 0.00037 -0.00020 0.00009 -0.00012 2.72570 R69 2.06343 -0.00012 -0.00003 -0.00009 -0.00012 2.06331 R70 2.05687 -0.00019 -0.00029 -0.00071 -0.00099 2.05588 R71 2.06277 -0.00031 0.00006 0.00008 0.00013 2.06291 A1 2.15995 0.00016 0.00052 0.00147 0.00200 2.16196 A2 2.09008 0.00035 0.00093 0.00273 0.00369 2.09376 A3 2.03131 -0.00051 -0.00139 -0.00443 -0.00579 2.02552 A4 1.95025 -0.00027 -0.00014 -0.00064 -0.00078 1.94947 A5 1.95372 -0.00001 0.00027 0.00217 0.00244 1.95616 A6 1.87484 0.00103 0.00085 0.00071 0.00157 1.87640 A7 1.82713 0.00029 0.00065 0.00087 0.00153 1.82866 A8 1.91731 -0.00017 0.00056 0.00057 0.00114 1.91844 A9 1.94145 -0.00093 -0.00227 -0.00379 -0.00606 1.93539 A10 1.91902 0.00008 0.00035 0.00125 0.00160 1.92062 A11 1.86583 -0.00003 0.00009 0.00043 0.00053 1.86636 A12 1.97544 0.00000 0.00009 -0.00026 -0.00017 1.97527 A13 1.88007 -0.00008 -0.00042 -0.00120 -0.00163 1.87844 A14 1.87902 0.00000 0.00056 0.00109 0.00166 1.88067 A15 1.94259 0.00002 -0.00071 -0.00136 -0.00206 1.94053 A16 1.91361 0.00005 -0.00023 0.00020 -0.00003 1.91358 A17 1.87329 -0.00005 -0.00008 -0.00010 -0.00018 1.87311 A18 1.94177 -0.00011 0.00001 -0.00056 -0.00055 1.94121 A19 1.91731 -0.00008 -0.00003 -0.00001 -0.00003 1.91729 A20 1.90278 0.00014 0.00014 0.00021 0.00035 1.90313 A21 1.91497 0.00004 0.00018 0.00025 0.00043 1.91540 A22 2.12931 -0.00014 -0.00041 -0.00069 -0.00110 2.12821 A23 2.07332 -0.00009 0.00007 -0.00033 -0.00024 2.07307 A24 2.08035 0.00023 0.00033 0.00103 0.00137 2.08172 A25 2.05226 0.00005 0.00043 0.00104 0.00147 2.05373 A26 2.06681 -0.00033 0.00100 0.00402 0.00502 2.07183 A27 1.90442 0.00004 0.00012 -0.00018 -0.00006 1.90436 A28 1.84740 -0.00006 -0.00003 -0.00002 -0.00005 1.84735 A29 2.12381 -0.00035 -0.00170 -0.00401 -0.00579 2.11802 A30 2.09012 0.00007 0.00115 0.00221 0.00328 2.09340 A31 2.06871 0.00030 0.00039 0.00261 0.00293 2.07164 A32 2.19307 0.00007 -0.00133 -0.00421 -0.00554 2.18753 A33 1.95241 -0.00012 0.00088 0.00222 0.00310 1.95550 A34 1.82250 0.00015 0.00018 0.00196 0.00214 1.82464 A35 1.93535 0.00011 -0.00030 -0.00158 -0.00188 1.93347 A36 1.91235 -0.00002 -0.00019 -0.00124 -0.00143 1.91091 A37 1.92345 -0.00011 -0.00045 -0.00116 -0.00161 1.92185 A38 1.91521 0.00000 -0.00010 -0.00008 -0.00019 1.91502 A39 1.85598 0.00009 0.00048 0.00068 0.00118 1.85716 A40 1.93972 0.00001 -0.00051 -0.00285 -0.00334 1.93638 A41 1.99878 -0.00053 -0.00179 -0.00168 -0.00347 1.99531 A42 1.90970 -0.00011 0.00162 0.00133 0.00295 1.91265 A43 1.92267 0.00014 0.00051 0.00171 0.00225 1.92492 A44 1.83691 0.00041 -0.00018 0.00094 0.00070 1.83760 A45 1.90724 -0.00026 -0.00101 -0.00170 -0.00272 1.90451 A46 1.96318 0.00037 0.00064 0.00268 0.00334 1.96652 A47 1.98904 -0.00023 0.00063 0.00069 0.00133 1.99037 A48 1.90561 0.00000 -0.00018 0.00030 0.00012 1.90573 A49 1.80646 0.00046 -0.00062 0.00187 0.00126 1.80771 A50 1.88476 -0.00033 0.00041 -0.00393 -0.00354 1.88122 A51 1.93727 -0.00022 0.00080 0.00133 0.00210 1.93937 A52 1.88605 -0.00004 -0.00096 -0.00204 -0.00299 1.88306 A53 1.94977 0.00008 -0.00041 0.00201 0.00161 1.95137 A54 1.85709 0.00025 0.00035 0.00169 0.00205 1.85914 A55 1.89127 0.00007 0.00067 -0.00128 -0.00061 1.89066 A56 1.94054 -0.00013 -0.00040 -0.00172 -0.00213 1.93841 A57 1.94882 -0.00012 -0.00002 0.00026 0.00025 1.94907 A58 1.84395 -0.00010 0.00007 -0.00025 -0.00018 1.84377 A59 1.95297 0.00048 0.00064 0.00249 0.00313 1.95610 A60 1.90466 0.00011 -0.00004 -0.00054 -0.00059 1.90408 A61 1.93167 -0.00017 -0.00034 -0.00055 -0.00089 1.93078 A62 1.87779 -0.00019 -0.00032 -0.00154 -0.00187 1.87592 A63 1.94748 -0.00038 -0.00085 -0.00011 -0.00096 1.94652 A64 1.86373 0.00018 0.00016 -0.00225 -0.00209 1.86165 A65 1.92685 0.00005 -0.00046 -0.00088 -0.00133 1.92552 A66 1.87565 0.00035 0.00063 -0.00051 0.00013 1.87578 A67 1.92873 0.00001 0.00080 0.00324 0.00404 1.93278 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-0.00222 -0.24629 D178 2.92730 -0.00057 0.00055 -0.03323 -0.03268 2.89462 D179 -2.65467 0.00006 0.00301 0.02116 0.02417 -2.63050 D180 -0.57956 -0.00008 0.00309 0.02114 0.02423 -0.55533 D181 1.55568 0.00001 0.00312 0.02066 0.02377 1.57946 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.212591 0.001800 NO RMS Displacement 0.049869 0.001200 NO Predicted change in Energy=-1.436238D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:54:16 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.779488 -0.390544 1.073365 2 6 0 -3.287720 0.360388 -0.653768 3 6 0 -3.429661 1.763176 -0.051565 4 6 0 -3.464691 1.677128 1.475906 5 6 0 -4.420504 0.603587 1.897949 6 1 0 -4.402016 2.159026 -0.385811 7 1 0 -2.444234 1.425022 1.814505 8 1 0 -4.851201 0.638425 2.891248 9 1 0 -3.365457 0.378769 -1.740596 10 8 0 -4.329995 -0.511942 -0.229916 11 8 0 -2.019088 -0.142944 -0.268573 12 8 0 -2.374883 2.631142 -0.409914 13 1 0 -2.032832 2.373296 -1.286332 14 8 0 -3.869980 2.910616 2.051124 15 1 0 -3.260537 3.580799 1.698624 16 6 0 -5.796177 -1.410813 1.521255 17 8 0 -5.994396 -2.552791 0.832496 18 8 0 -6.466486 -1.203225 2.508224 19 6 0 -5.064522 -3.135616 -0.097081 20 1 0 -4.031224 -3.042101 0.243811 21 1 0 -5.341182 -4.191561 -0.136160 22 1 0 -5.175187 -2.688697 -1.087508 23 6 0 -0.182217 -0.490469 -1.858235 24 6 0 0.819352 -0.328097 0.342820 25 6 0 0.585339 -1.850014 0.376140 26 6 0 -0.825373 -2.212412 -0.171276 27 6 0 -1.379858 -1.103556 -1.106903 28 1 0 0.365381 -1.329098 -2.305069 29 1 0 0.604965 -2.171526 1.426234 30 1 0 -0.690691 -3.132749 -0.747588 31 1 0 -2.101018 -1.533899 -1.811424 32 1 0 0.107403 0.159411 1.018314 33 8 0 0.676808 0.219177 -0.959502 34 8 0 2.084132 0.073462 0.845726 35 8 0 1.556446 -2.550810 -0.391262 36 1 0 2.355828 -2.629305 0.169262 37 8 0 -1.741247 -2.491748 0.865902 38 1 0 -2.162521 -1.640803 1.087993 39 6 0 -0.570432 0.534233 -2.944144 40 8 0 0.103007 0.556387 -4.094037 41 8 0 -1.500305 1.306955 -2.805645 42 6 0 1.315041 -0.190891 -4.325317 43 1 0 1.624876 0.096522 -5.330312 44 1 0 2.084122 0.105608 -3.610727 45 1 0 1.128787 -1.269222 -4.302419 46 6 0 3.870415 1.288619 -0.291379 47 6 0 4.481599 1.329473 2.069506 48 6 0 5.146694 -0.017801 1.736181 49 6 0 4.280419 -0.915394 0.810188 50 6 0 3.248952 -0.083765 0.013065 51 1 0 4.818783 1.088083 -0.809171 52 1 0 5.316787 -0.551067 2.680425 53 1 0 4.957778 -1.408774 0.106833 54 1 0 2.986210 -0.582660 -0.918459 55 1 0 3.581044 1.166110 2.672345 56 8 0 4.124475 2.046679 0.879317 57 8 0 5.321507 2.129669 2.825810 58 1 0 6.164000 2.159632 2.337040 59 8 0 6.387180 0.324890 1.111468 60 1 0 6.995851 -0.423857 1.200962 61 8 0 3.630876 -1.966236 1.527046 62 1 0 2.929151 -1.530691 2.043931 63 6 0 3.052557 2.062032 -1.340642 64 8 0 2.214648 3.051240 -1.032822 65 8 0 3.193848 1.736052 -2.503117 66 6 0 1.735013 3.345036 0.295366 67 1 0 0.749024 3.788091 0.141470 68 1 0 1.647905 2.442481 0.896523 69 1 0 2.404083 4.056571 0.782963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1561376 0.0564285 0.0551732 Leave Link 202 at Wed Mar 26 16:54:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5335.0706680659 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:54:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.94D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 615 620 620 621 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:54:18 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:54:18 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.002010 0.000531 0.001980 Rot= 1.000000 -0.000256 0.000349 0.000367 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10652058788 Leave Link 401 at Wed Mar 26 16:54:21 2014, MaxMem= 1048576000 cpu: 28.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.15520239112 DIIS: error= 1.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15520239112 IErMin= 1 ErrMin= 1.59D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-03 BMatP= 5.67D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.333 Goal= None Shift= 0.000 GapD= 1.333 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.03D-04 MaxDP=1.49D-02 OVMax= 1.59D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.03D-04 CP: 1.00D+00 E= -2172.16564815126 Delta-E= -0.010445760142 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16564815126 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-05 BMatP= 5.67D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.650D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=2.16D-03 DE=-1.04D-02 OVMax= 2.70D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 1.08D+00 E= -2172.16569770201 Delta-E= -0.000049550745 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16569770201 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 9.65D-05 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: -0.460D-01 0.612D+00 0.434D+00 Coeff-En: 0.000D+00 0.297D+00 0.703D+00 Coeff: -0.181D-01 0.421D+00 0.597D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=2.59D-03 DE=-4.96D-05 OVMax= 3.34D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 1.09D+00 2.50D-01 E= -2172.16572441406 Delta-E= -0.000026712056 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16572441406 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 9.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.148D-01 0.169D+00 0.433D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.436D+00 0.564D+00 Coeff: -0.147D-01 0.169D+00 0.433D+00 0.412D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.36D-03 DE=-2.67D-05 OVMax= 1.86D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 1.09D+00 5.71D-01 4.88D-01 E= -2172.16578916993 Delta-E= -0.000064755865 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16578916993 IErMin= 5 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 8.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-02 0.561D-01 0.229D+00 0.249D+00 0.471D+00 Coeff: -0.545D-02 0.561D-01 0.229D+00 0.249D+00 0.471D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.45D-04 DE=-6.48D-05 OVMax= 1.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.16566731571 Delta-E= 0.000121854220 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16566731571 IErMin= 1 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 5.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.45D-04 DE= 1.22D-04 OVMax= 2.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 E= -2172.16567195278 Delta-E= -0.000004637075 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16567195278 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 5.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-01 0.921D+00 Coeff: 0.787D-01 0.921D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.50D-04 DE=-4.64D-06 OVMax= 2.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.01D+00 E= -2172.16567132868 Delta-E= 0.000000624103 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16567195278 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-02 0.649D+00 0.357D+00 Coeff: -0.636D-02 0.649D+00 0.357D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.14D-04 DE= 6.24D-07 OVMax= 1.98D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.01D+00 3.52D-01 E= -2172.16567221246 Delta-E= -0.000000883781 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16567221246 IErMin= 4 ErrMin= 3.80D-06 ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02 0.385D+00 0.223D+00 0.397D+00 Coeff: -0.532D-02 0.385D+00 0.223D+00 0.397D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.34D-05 DE=-8.84D-07 OVMax= 3.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.01D+00 3.69D-01 5.86D-01 E= -2172.16567222414 Delta-E= -0.000000011682 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16567222414 IErMin= 5 ErrMin= 7.42D-07 ErrMax= 7.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.105D+00 0.632D-01 0.187D+00 0.647D+00 Coeff: -0.173D-02 0.105D+00 0.632D-01 0.187D+00 0.647D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=3.04D-06 DE=-1.17D-08 OVMax= 5.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.01D+00 3.69D-01 6.13D-01 8.48D-01 E= -2172.16567222426 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16567222426 IErMin= 6 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-11 BMatP= 4.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-03 0.191D-01 0.124D-01 0.611D-01 0.342D+00 0.566D+00 Coeff: -0.416D-03 0.191D-01 0.124D-01 0.611D-01 0.342D+00 0.566D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.47D-06 DE=-1.16D-10 OVMax= 3.00D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.01D+00 3.69D-01 6.23D-01 8.85D-01 CP: 7.05D-01 E= -2172.16567222454 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16567222454 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 7.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-05-0.462D-02-0.215D-02 0.101D-01 0.120D+00 0.376D+00 Coeff-Com: 0.500D+00 Coeff: 0.817D-05-0.462D-02-0.215D-02 0.101D-01 0.120D+00 0.376D+00 Coeff: 0.500D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.25D-09 MaxDP=6.72D-07 DE=-2.78D-10 OVMax= 1.27D-06 SCF Done: E(RB3LYP) = -2172.16567222 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0087 KE= 2.153511491346D+03 PE=-1.575642720347D+04 EE= 6.095679371837D+03 Leave Link 502 at Wed Mar 26 16:56:39 2014, MaxMem= 1048576000 cpu: 1095.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:56:39 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:56:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 16:57:23 2014, MaxMem= 1048576000 cpu: 344.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.43091751D+00-1.74422754D+00-8.98486992D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708294 0.000280636 -0.000456475 2 6 0.000565837 0.000405928 0.000165690 3 6 0.000104765 -0.000045791 -0.000271751 4 6 -0.000030338 -0.000079785 -0.000014657 5 6 0.000003094 0.000095828 -0.000042477 6 1 -0.000003190 -0.000190664 0.000055099 7 1 -0.000022441 -0.000015878 -0.000059084 8 1 -0.000071764 -0.000079506 -0.000076475 9 1 -0.000095595 0.000041265 0.000041581 10 8 -0.000466854 0.000261848 0.000457767 11 8 0.000079622 0.000159439 0.000242418 12 8 0.000047080 -0.000019037 0.000413898 13 1 0.000002229 -0.000091569 -0.000160558 14 8 0.000105246 -0.000046855 -0.000005505 15 1 -0.000033769 0.000039193 -0.000104054 16 6 0.001738068 -0.000891085 0.001209647 17 8 -0.000132938 0.000068197 -0.000588108 18 8 -0.000673097 0.000694292 -0.000215502 19 6 -0.000291321 -0.000499615 -0.000351080 20 1 -0.000290411 -0.000120305 -0.000013146 21 1 -0.000078302 0.000012721 0.000039790 22 1 0.000100520 -0.000151556 0.000062027 23 6 0.000542728 0.001349192 0.000540934 24 6 0.000329329 0.000044465 0.000548210 25 6 0.000727644 0.000300389 0.000234306 26 6 -0.000245276 0.000244482 -0.000254475 27 6 -0.000373961 -0.000085417 -0.000307111 28 1 0.000386997 -0.000026108 0.000074496 29 1 0.000008143 0.000002325 -0.000183427 30 1 0.000150420 -0.000014532 0.000097501 31 1 0.000148950 0.000058110 -0.000056619 32 1 -0.000216685 -0.000142736 -0.000172693 33 8 -0.000249514 -0.000912665 -0.000444550 34 8 -0.000554281 -0.000471603 0.000221880 35 8 0.000151382 -0.000248525 0.000760101 36 1 -0.000310497 0.000109331 -0.000268050 37 8 -0.000183304 -0.000176506 -0.000024895 38 1 0.000176371 0.000064916 0.000062990 39 6 0.000029584 -0.000399392 -0.000704847 40 8 -0.000881663 -0.000322302 -0.000110198 41 8 0.000203655 0.000337040 0.000176646 42 6 0.000647700 0.000129871 0.000308077 43 1 0.000045681 0.000087840 0.000121818 44 1 0.000065528 -0.000229004 0.000066380 45 1 -0.000176368 0.000088364 0.000046245 46 6 0.000645741 0.000849600 -0.000850092 47 6 0.000154562 0.000177338 0.000079143 48 6 -0.000021191 -0.000147947 -0.000075489 49 6 -0.000137586 -0.000171820 0.000856130 50 6 0.000324475 0.000480521 -0.000611796 51 1 -0.000032389 -0.000254787 -0.000074820 52 1 -0.000012300 -0.000193474 -0.000149487 53 1 -0.000010983 0.000110263 0.000003306 54 1 -0.000050462 0.000187418 0.000051707 55 1 -0.000019410 -0.000049501 -0.000052777 56 8 -0.000388248 -0.000341376 0.000221349 57 8 -0.000116097 0.000107479 0.000047776 58 1 0.000266244 -0.000143585 0.000035413 59 8 0.000031558 0.000163830 0.000075746 60 1 0.000037018 -0.000034542 0.000003587 61 8 0.000259040 -0.000191478 -0.000467293 62 1 -0.000450370 0.000113668 -0.000159667 63 6 -0.002046811 -0.001452433 0.000079705 64 8 0.000369790 0.000248612 -0.000354269 65 8 0.000882840 0.000215007 -0.000200331 66 6 0.000222124 0.000796302 0.000368092 67 1 -0.000017249 -0.000132187 0.000088103 68 1 0.000045984 0.000170954 0.000027512 69 1 -0.000206993 -0.000123102 -0.000003315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046811 RMS 0.000392628 Leave Link 716 at Wed Mar 26 16:57:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002879285 RMS 0.000389689 Search for a local minimum. Step number 23 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38969D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -5.88D-05 DEPred=-1.44D-04 R= 4.09D-01 Trust test= 4.09D-01 RLast= 2.44D-01 DXMaxT set to 2.38D-01 ITU= 0 1 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 ITU= 0 1 0 Eigenvalues --- 0.00054 0.00253 0.00351 0.00568 0.00604 Eigenvalues --- 0.00712 0.00751 0.00886 0.00977 0.01019 Eigenvalues --- 0.01091 0.01142 0.01234 0.01246 0.01360 Eigenvalues --- 0.01421 0.01451 0.01475 0.01531 0.01554 Eigenvalues --- 0.01568 0.01608 0.01725 0.01800 0.01871 Eigenvalues --- 0.02044 0.02190 0.02264 0.02601 0.02652 Eigenvalues --- 0.03051 0.03151 0.03339 0.03437 0.03606 Eigenvalues --- 0.04103 0.04139 0.04389 0.04459 0.04533 Eigenvalues --- 0.04650 0.04778 0.04832 0.04974 0.05089 Eigenvalues --- 0.05098 0.05124 0.05250 0.05376 0.05442 Eigenvalues --- 0.05660 0.05712 0.05961 0.06127 0.06397 Eigenvalues --- 0.06503 0.06561 0.06727 0.06753 0.06849 Eigenvalues --- 0.07006 0.07116 0.07197 0.07514 0.07612 Eigenvalues --- 0.07735 0.08029 0.08552 0.09052 0.09539 Eigenvalues --- 0.09584 0.09853 0.10034 0.10086 0.10200 Eigenvalues --- 0.10630 0.10792 0.10805 0.10882 0.11354 Eigenvalues --- 0.12930 0.13718 0.14279 0.14634 0.15483 Eigenvalues --- 0.15816 0.15860 0.15901 0.15976 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16010 0.16025 0.16041 0.16056 0.16145 Eigenvalues --- 0.16254 0.16663 0.17136 0.17411 0.18107 Eigenvalues --- 0.18331 0.18798 0.18981 0.19195 0.19770 Eigenvalues --- 0.20154 0.20202 0.20490 0.21097 0.22316 Eigenvalues --- 0.23679 0.24186 0.24759 0.24973 0.24982 Eigenvalues --- 0.25008 0.25337 0.25610 0.25741 0.26343 Eigenvalues --- 0.26755 0.26989 0.27544 0.27769 0.27845 Eigenvalues --- 0.28117 0.28269 0.28692 0.29236 0.29603 Eigenvalues --- 0.30159 0.30269 0.30360 0.30493 0.30546 Eigenvalues --- 0.30682 0.30766 0.30858 0.30925 0.30948 Eigenvalues --- 0.31053 0.31173 0.31233 0.31293 0.31479 Eigenvalues --- 0.31561 0.31593 0.31697 0.31739 0.31778 Eigenvalues --- 0.31807 0.31882 0.31948 0.32356 0.32708 Eigenvalues --- 0.33378 0.34404 0.37773 0.38923 0.39451 Eigenvalues --- 0.39514 0.40397 0.40772 0.40913 0.41248 Eigenvalues --- 0.41305 0.41849 0.42084 0.42309 0.42712 Eigenvalues --- 0.42996 0.43074 0.43554 0.44048 0.44393 Eigenvalues --- 0.45188 0.46112 0.46429 0.49744 0.52618 Eigenvalues --- 0.53448 0.53484 0.53589 0.53725 0.53883 Eigenvalues --- 0.53889 0.54040 0.54403 0.55307 0.59222 Eigenvalues --- 0.64975 0.84323 0.86266 0.89001 0.89437 Eigenvalues --- 1.01097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.52610738D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.02D-05 SmlDif= 1.00D-05 RMS Error= 0.8835825108D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.54773 0.85234 -0.14252 -0.30949 0.05193 Iteration 1 RMS(Cart)= 0.03054442 RMS(Int)= 0.00027114 Iteration 2 RMS(Cart)= 0.00051121 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000911 ITry= 1 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53329 0.00002 0.00018 -0.00045 -0.00026 2.53303 R2 2.61529 -0.00027 0.00014 -0.00025 -0.00011 2.61519 R3 2.85042 0.00040 -0.00003 -0.00040 -0.00043 2.85000 R4 2.89727 -0.00053 -0.00053 0.00064 0.00011 2.89738 R5 2.05935 -0.00004 -0.00024 -0.00024 -0.00048 2.05887 R6 2.69042 0.00080 0.00005 -0.00073 -0.00068 2.68974 R7 2.67991 0.00002 0.00061 -0.00070 -0.00009 2.67983 R8 2.89184 -0.00023 -0.00004 0.00041 0.00037 2.89220 R9 2.08204 -0.00008 0.00003 -0.00029 -0.00026 2.08178 R10 2.66869 -0.00010 0.00042 -0.00044 -0.00003 2.66866 R11 2.83093 0.00006 0.00020 -0.00009 0.00011 2.83104 R12 2.08688 -0.00003 0.00000 -0.00016 -0.00016 2.08671 R13 2.68356 -0.00007 0.00022 -0.00047 -0.00024 2.68332 R14 2.04698 -0.00004 -0.00001 -0.00011 -0.00012 2.04686 R15 2.69522 0.00015 -0.00017 -0.00048 -0.00064 2.69458 R16 1.84342 0.00017 -0.00023 0.00073 0.00050 1.84392 R17 1.83685 0.00004 0.00001 -0.00002 -0.00001 1.83684 R18 2.54783 0.00113 0.00004 0.00014 0.00017 2.54801 R19 2.28845 0.00032 0.00005 -0.00037 -0.00032 2.28813 R20 2.71783 0.00012 -0.00001 -0.00006 -0.00007 2.71776 R21 2.06375 -0.00029 0.00005 -0.00036 -0.00032 2.06343 R22 2.06412 0.00001 -0.00003 -0.00014 -0.00017 2.06395 R23 2.06398 -0.00013 0.00010 -0.00017 -0.00007 2.06391 R24 2.91209 0.00038 0.00029 0.00125 0.00155 2.91364 R25 2.07252 0.00018 0.00022 -0.00105 -0.00083 2.07169 R26 2.70518 -0.00126 0.00060 -0.00239 -0.00179 2.70338 R27 2.91528 -0.00010 -0.00043 0.00084 0.00042 2.91570 R28 2.91049 -0.00038 -0.00039 0.00088 0.00049 2.91097 R29 2.07081 -0.00003 0.00022 -0.00066 -0.00044 2.07036 R30 2.68306 -0.00042 -0.00069 0.00057 -0.00013 2.68293 R31 2.68170 -0.00106 0.00112 -0.00259 -0.00147 2.68023 R32 2.94040 0.00035 -0.00044 0.00111 0.00067 2.94107 R33 2.07565 -0.00018 -0.00005 -0.00015 -0.00021 2.07544 R34 2.68785 -0.00030 -0.00005 0.00024 0.00019 2.68804 R35 2.93511 0.00025 0.00067 -0.00120 -0.00052 2.93459 R36 2.06776 -0.00002 0.00006 -0.00046 -0.00040 2.06736 R37 2.66752 0.00005 0.00014 -0.00023 -0.00009 2.66743 R38 2.07148 -0.00008 0.00007 -0.00015 -0.00008 2.07140 R39 2.72203 0.00038 0.00009 0.00012 0.00021 2.72223 R40 1.85093 -0.00042 -0.00003 0.00021 0.00018 1.85110 R41 1.84275 -0.00001 0.00006 -0.00001 0.00004 1.84280 R42 2.51856 -0.00053 0.00028 -0.00051 -0.00023 2.51833 R43 2.29968 0.00008 -0.00015 0.00008 -0.00007 2.29961 R44 2.72602 0.00034 -0.00031 0.00057 0.00025 2.72627 R45 2.06025 -0.00007 0.00008 -0.00030 -0.00022 2.06003 R46 2.06148 0.00003 0.00012 0.00023 0.00034 2.06182 R47 2.06838 -0.00006 0.00002 -0.00022 -0.00021 2.06817 R48 2.90449 -0.00007 0.00012 -0.00028 -0.00016 2.90433 R49 2.07674 0.00005 0.00008 -0.00043 -0.00035 2.07639 R50 2.67897 0.00020 0.00018 -0.00030 -0.00012 2.67886 R51 2.90797 0.00026 -0.00031 0.00045 0.00014 2.90811 R52 2.90834 0.00008 -0.00028 0.00104 0.00076 2.90910 R53 2.07104 -0.00001 0.00002 -0.00031 -0.00028 2.07076 R54 2.71126 0.00035 0.00020 -0.00023 -0.00003 2.71123 R55 2.61695 0.00011 -0.00040 0.00074 0.00034 2.61729 R56 2.93581 -0.00023 0.00021 0.00040 0.00061 2.93642 R57 2.07431 -0.00004 0.00011 -0.00041 -0.00030 2.07402 R58 2.70337 0.00006 -0.00022 0.00056 0.00034 2.70371 R59 2.92202 -0.00016 0.00039 -0.00190 -0.00151 2.92051 R60 2.06746 -0.00006 0.00015 -0.00057 -0.00043 2.06703 R61 2.69911 -0.00018 0.00008 -0.00010 -0.00002 2.69909 R62 2.05769 -0.00012 -0.00008 -0.00018 -0.00026 2.05743 R63 1.84148 0.00021 -0.00013 0.00015 0.00002 1.84150 R64 1.83129 0.00005 0.00000 0.00003 0.00003 1.83132 R65 1.84119 0.00029 -0.00003 -0.00006 -0.00009 1.84110 R66 2.51793 0.00049 0.00043 -0.00105 -0.00062 2.51731 R67 2.29707 0.00024 -0.00016 0.00047 0.00031 2.29738 R68 2.72570 0.00058 -0.00026 0.00066 0.00040 2.72610 R69 2.06331 -0.00005 0.00005 -0.00026 -0.00021 2.06310 R70 2.05588 -0.00013 0.00003 -0.00072 -0.00069 2.05519 R71 2.06291 -0.00021 0.00021 -0.00031 -0.00010 2.06281 A1 2.16196 -0.00040 -0.00038 0.00086 0.00048 2.16244 A2 2.09376 -0.00080 -0.00042 0.00179 0.00137 2.09513 A3 2.02552 0.00120 0.00080 -0.00296 -0.00217 2.02335 A4 1.94947 0.00017 0.00057 -0.00067 -0.00011 1.94936 A5 1.95616 -0.00010 -0.00061 0.00185 0.00125 1.95741 A6 1.87640 -0.00072 -0.00161 -0.00016 -0.00178 1.87463 A7 1.82866 -0.00016 0.00016 0.00044 0.00059 1.82926 A8 1.91844 0.00004 0.00035 0.00041 0.00076 1.91921 A9 1.93539 0.00081 0.00125 -0.00189 -0.00065 1.93474 A10 1.92062 -0.00002 -0.00093 0.00090 -0.00002 1.92060 A11 1.86636 0.00006 0.00028 0.00016 0.00044 1.86680 A12 1.97527 -0.00007 -0.00024 -0.00067 -0.00091 1.97435 A13 1.87844 -0.00010 0.00054 -0.00091 -0.00037 1.87807 A14 1.88067 0.00002 0.00045 0.00075 0.00120 1.88187 A15 1.94053 0.00011 -0.00009 -0.00026 -0.00034 1.94019 A16 1.91358 -0.00003 -0.00026 0.00035 0.00009 1.91367 A17 1.87311 0.00001 0.00017 -0.00019 -0.00002 1.87309 A18 1.94121 -0.00010 0.00042 -0.00075 -0.00033 1.94088 A19 1.91729 0.00012 0.00007 0.00015 0.00022 1.91751 A20 1.90313 -0.00001 -0.00031 0.00027 -0.00004 1.90309 A21 1.91540 0.00001 -0.00009 0.00018 0.00009 1.91549 A22 2.12821 0.00026 0.00030 -0.00056 -0.00025 2.12796 A23 2.07307 -0.00025 0.00026 -0.00054 -0.00028 2.07279 A24 2.08172 -0.00001 -0.00060 0.00113 0.00053 2.08225 A25 2.05373 0.00017 -0.00091 0.00084 -0.00006 2.05367 A26 2.07183 0.00044 -0.00013 0.00257 0.00245 2.07427 A27 1.90436 -0.00014 -0.00019 -0.00061 -0.00080 1.90356 A28 1.84735 -0.00002 0.00022 -0.00011 0.00012 1.84747 A29 2.11802 0.00221 0.00020 -0.00289 -0.00277 2.11525 A30 2.09340 -0.00142 0.00001 0.00055 0.00049 2.09389 A31 2.07164 -0.00081 -0.00054 0.00216 0.00154 2.07318 A32 2.18753 0.00288 -0.00055 -0.00193 -0.00248 2.18505 A33 1.95550 -0.00005 0.00012 0.00078 0.00091 1.95641 A34 1.82464 -0.00021 -0.00044 0.00147 0.00103 1.82566 A35 1.93347 0.00029 0.00001 -0.00050 -0.00049 1.93298 A36 1.91091 -0.00002 0.00003 -0.00089 -0.00085 1.91006 A37 1.92185 0.00002 0.00037 -0.00087 -0.00050 1.92135 A38 1.91502 -0.00004 -0.00014 0.00010 -0.00004 1.91498 A39 1.85716 0.00003 0.00006 0.00010 0.00016 1.85732 A40 1.93638 -0.00005 0.00049 -0.00312 -0.00264 1.93375 A41 1.99531 0.00042 0.00140 0.00013 0.00153 1.99684 A42 1.91265 -0.00012 0.00014 0.00013 0.00028 1.91293 A43 1.92492 -0.00029 -0.00004 0.00142 0.00139 1.92631 A44 1.83760 -0.00001 -0.00206 0.00133 -0.00073 1.83687 A45 1.90451 -0.00023 0.00081 -0.00170 -0.00090 1.90361 A46 1.96652 0.00028 -0.00077 0.00251 0.00174 1.96826 A47 1.99037 0.00005 -0.00043 0.00065 0.00022 1.99059 A48 1.90573 0.00014 0.00007 -0.00010 -0.00003 1.90570 A49 1.80771 0.00061 -0.00098 0.00303 0.00205 1.80976 A50 1.88122 -0.00081 0.00131 -0.00438 -0.00307 1.87815 A51 1.93937 -0.00032 -0.00016 0.00077 0.00060 1.93998 A52 1.88306 0.00009 0.00017 -0.00111 -0.00094 1.88212 A53 1.95137 0.00025 -0.00074 0.00157 0.00083 1.95220 A54 1.85914 0.00028 -0.00057 0.00186 0.00128 1.86043 A55 1.89066 -0.00010 0.00074 -0.00175 -0.00101 1.88965 A56 1.93841 -0.00022 0.00058 -0.00131 -0.00073 1.93768 A57 1.94907 -0.00006 0.00015 -0.00024 -0.00009 1.94898 A58 1.84377 -0.00021 0.00065 -0.00073 -0.00008 1.84369 A59 1.95610 0.00018 -0.00146 0.00253 0.00107 1.95717 A60 1.90408 0.00016 0.00008 -0.00007 0.00001 1.90409 A61 1.93078 -0.00005 -0.00016 -0.00020 -0.00036 1.93042 A62 1.87592 -0.00001 0.00084 -0.00143 -0.00059 1.87533 A63 1.94652 0.00027 0.00056 -0.00018 0.00037 1.94689 A64 1.86165 -0.00040 -0.00033 -0.00251 -0.00284 1.85880 A65 1.92552 0.00009 0.00025 0.00046 0.00070 1.92622 A66 1.87578 0.00001 0.00009 -0.00157 -0.00147 1.87431 A67 1.93278 -0.00014 -0.00004 0.00254 0.00249 1.93527 A68 1.91957 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-0.00296 -0.00583 -0.00880 -0.25509 D178 2.89462 0.00114 0.01425 -0.00472 0.00953 2.90415 D179 -2.63050 0.00019 0.00040 0.02310 0.02351 -2.60699 D180 -0.55533 0.00013 0.00075 0.02298 0.02373 -0.53160 D181 1.57946 0.00012 0.00071 0.02230 0.02301 1.60247 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.120779 0.001800 NO RMS Displacement 0.030554 0.001200 NO Predicted change in Energy=-1.251165D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 16:57:23 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.781852 -0.390828 1.062619 2 6 0 -3.273604 0.372191 -0.644228 3 6 0 -3.402827 1.766602 -0.019961 4 6 0 -3.448175 1.656036 1.505855 5 6 0 -4.418728 0.586786 1.904725 6 1 0 -4.368322 2.179543 -0.352952 7 1 0 -2.432744 1.387057 1.846292 8 1 0 -4.856908 0.611148 2.894989 9 1 0 -3.345105 0.409236 -1.730752 10 8 0 -4.326076 -0.496517 -0.239789 11 8 0 -2.012369 -0.149651 -0.259541 12 8 0 -2.335888 2.627230 -0.359453 13 1 0 -1.983975 2.369647 -1.232334 14 8 0 -3.843157 2.884553 2.098304 15 1 0 -3.222422 3.552944 1.762521 16 6 0 -5.815490 -1.405041 1.483918 17 8 0 -6.021837 -2.529927 0.769711 18 8 0 -6.510084 -1.194068 2.453007 19 6 0 -5.069604 -3.129533 -0.125882 20 1 0 -4.047305 -3.052487 0.249965 21 1 0 -5.360954 -4.181060 -0.173837 22 1 0 -5.138462 -2.682336 -1.119923 23 6 0 -0.173475 -0.484814 -1.850629 24 6 0 0.817009 -0.333323 0.355730 25 6 0 0.584153 -1.855833 0.380999 26 6 0 -0.822010 -2.218284 -0.178954 27 6 0 -1.374616 -1.102609 -1.107101 28 1 0 0.378661 -1.320784 -2.295777 29 1 0 0.597364 -2.180827 1.430006 30 1 0 -0.680109 -3.132241 -0.763230 31 1 0 -2.096177 -1.526725 -1.814912 32 1 0 0.103781 0.149150 1.033108 33 8 0 0.676420 0.222645 -0.943045 34 8 0 2.081265 0.066536 0.859107 35 8 0 1.561259 -2.553630 -0.381696 36 1 0 2.360032 -2.625228 0.180777 37 8 0 -1.744270 -2.511719 0.848562 38 1 0 -2.167032 -1.663704 1.078975 39 6 0 -0.555451 0.544462 -2.934738 40 8 0 0.089067 0.537226 -4.101135 41 8 0 -1.452713 1.351194 -2.776755 42 6 0 1.284689 -0.231041 -4.349297 43 1 0 1.571583 0.032608 -5.367406 44 1 0 2.074956 0.069185 -3.659531 45 1 0 1.086558 -1.306300 -4.300958 46 6 0 3.855884 1.283829 -0.296661 47 6 0 4.468260 1.347848 2.062942 48 6 0 5.139961 0.000273 1.742471 49 6 0 4.281005 -0.909187 0.820710 50 6 0 3.242974 -0.089163 0.021637 51 1 0 4.803755 1.083019 -0.814864 52 1 0 5.309810 -0.524319 2.691424 53 1 0 4.962243 -1.400135 0.119754 54 1 0 2.979389 -0.595251 -0.905601 55 1 0 3.568691 1.185466 2.667244 56 8 0 4.108589 2.053506 0.866652 57 8 0 5.304508 2.157977 2.813033 58 1 0 6.147308 2.186352 2.324677 59 8 0 6.380871 0.343856 1.118679 60 1 0 6.992594 -0.401478 1.215692 61 8 0 3.639003 -1.962841 1.540207 62 1 0 2.931913 -1.531490 2.053193 63 6 0 3.030625 2.041717 -1.351550 64 8 0 2.208990 3.047299 -1.054529 65 8 0 3.165480 1.698646 -2.510038 66 6 0 1.745151 3.371508 0.272423 67 1 0 0.753440 3.802642 0.122282 68 1 0 1.673907 2.484824 0.898122 69 1 0 2.415756 4.100336 0.731406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1563845 0.0564538 0.0553144 Leave Link 202 at Wed Mar 26 16:57:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5337.3177963237 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 16:57:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 8.96D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 615 620 620 621 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 16:57:25 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 16:57:25 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.001960 0.000707 -0.001187 Rot= 1.000000 -0.000386 0.000402 0.000132 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10655794644 Leave Link 401 at Wed Mar 26 16:57:28 2014, MaxMem= 1048576000 cpu: 28.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16026140958 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16026140958 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 2.93D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.332 Goal= None Shift= 0.000 GapD= 1.332 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.48D-04 MaxDP=1.28D-02 OVMax= 1.16D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 E= -2172.16580169274 Delta-E= -0.005540283159 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16580169274 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-05 BMatP= 2.93D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.667D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.667D-01 0.107D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=1.38D-03 DE=-5.54D-03 OVMax= 1.98D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 1.07D+00 E= -2172.16582645934 Delta-E= -0.000024766604 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16582645934 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-05 BMatP= 5.41D-05 IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 Coeff-Com: -0.478D-01 0.620D+00 0.428D+00 Coeff-En: 0.000D+00 0.331D+00 0.669D+00 Coeff: -0.207D-01 0.456D+00 0.564D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.62D-03 DE=-2.48D-05 OVMax= 2.57D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.08D+00 2.75D-01 E= -2172.16584924320 Delta-E= -0.000022783857 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16584924320 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 5.41D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.153D-01 0.170D+00 0.413D+00 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.401D+00 0.599D+00 Coeff: -0.153D-01 0.170D+00 0.413D+00 0.433D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=8.75D-04 DE=-2.28D-05 OVMax= 1.23D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16576069611 Delta-E= 0.000088547096 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16576069611 IErMin= 1 ErrMin= 5.77D-05 ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 6.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=8.75D-04 DE= 8.85D-05 OVMax= 4.15D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -2172.16576350438 Delta-E= -0.000002808271 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16576350438 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 6.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D+00 0.601D+00 Coeff: 0.399D+00 0.601D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=3.99D-04 DE=-2.81D-06 OVMax= 5.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.53D-06 CP: 1.00D+00 9.80D-01 E= -2172.16576406807 Delta-E= -0.000000563695 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16576406807 IErMin= 3 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 3.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01 0.466D+00 0.522D+00 Coeff: 0.123D-01 0.466D+00 0.522D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=2.18D-04 DE=-5.64D-07 OVMax= 3.16D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.49D-07 CP: 1.00D+00 9.98D-01 5.39D-01 E= -2172.16576599948 Delta-E= -0.000001931409 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16576599948 IErMin= 4 ErrMin= 6.42D-06 ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.284D+00 0.341D+00 0.380D+00 Coeff: -0.544D-02 0.284D+00 0.341D+00 0.380D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=3.57D-05 DE=-1.93D-06 OVMax= 4.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 9.99D-01 5.48D-01 4.17D-01 E= -2172.16576610217 Delta-E= -0.000000102689 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16576610217 IErMin= 5 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-10 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.117D+00 0.140D+00 0.169D+00 0.577D+00 Coeff: -0.267D-02 0.117D+00 0.140D+00 0.169D+00 0.577D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=3.08D-06 DE=-1.03D-07 OVMax= 4.45D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 9.99D-01 5.47D-01 4.22D-01 8.66D-01 E= -2172.16576610267 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16576610267 IErMin= 6 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 7.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03 0.178D-01 0.215D-01 0.308D-01 0.294D+00 0.636D+00 Coeff: -0.547D-03 0.178D-01 0.215D-01 0.308D-01 0.294D+00 0.636D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=1.65D-06 DE=-4.97D-10 OVMax= 2.03D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 9.99D-01 5.47D-01 4.23D-01 9.09D-01 CP: 8.08D-01 E= -2172.16576610249 Delta-E= 0.000000000181 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16576610267 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-04-0.194D-02-0.239D-02 0.260D-03 0.117D+00 0.394D+00 Coeff-Com: 0.493D+00 Coeff: -0.390D-04-0.194D-02-0.239D-02 0.260D-03 0.117D+00 0.394D+00 Coeff: 0.493D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.15D-09 MaxDP=8.42D-07 DE= 1.81D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2172.16576610 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0087 KE= 2.153516186236D+03 PE=-1.576093527568D+04 EE= 6.097935527017D+03 Leave Link 502 at Wed Mar 26 16:59:40 2014, MaxMem= 1048576000 cpu: 1051.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 16:59:41 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 16:59:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:00:25 2014, MaxMem= 1048576000 cpu: 350.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.44046693D+00-1.75168084D+00-8.69952049D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256440 0.000041611 -0.000155861 2 6 0.000774108 0.000448889 0.000508487 3 6 0.000029419 -0.000062784 -0.000252730 4 6 -0.000147119 -0.000028414 -0.000032422 5 6 0.000168025 0.000017423 -0.000069925 6 1 -0.000068925 -0.000171676 0.000028925 7 1 0.000007939 -0.000046695 -0.000012220 8 1 -0.000063935 -0.000031148 0.000013060 9 1 -0.000110770 0.000007981 -0.000299225 10 8 -0.000451391 -0.000071219 0.000327008 11 8 0.000065388 0.000264534 0.000088176 12 8 -0.000021327 -0.000140357 0.000359016 13 1 0.000145081 0.000033078 -0.000206282 14 8 0.000135825 0.000010804 0.000054171 15 1 -0.000048338 0.000037362 -0.000132653 16 6 -0.000290223 0.000604674 -0.000590917 17 8 0.000339225 -0.000465561 -0.000072752 18 8 0.000099938 0.000055676 0.000566923 19 6 -0.000345660 -0.000340421 -0.000243697 20 1 -0.000028657 0.000063502 -0.000089873 21 1 -0.000063928 -0.000062403 0.000018388 22 1 0.000055086 -0.000082868 0.000059023 23 6 0.000295969 0.001419685 0.000396920 24 6 0.000256057 0.000280183 0.000322638 25 6 0.000712581 0.000378260 0.000020878 26 6 -0.000309251 0.000149058 -0.000223201 27 6 -0.000242396 -0.000183005 -0.000202886 28 1 0.000373751 -0.000106674 0.000064580 29 1 -0.000083144 -0.000054855 -0.000098145 30 1 0.000176478 -0.000126208 0.000012134 31 1 0.000127339 0.000022439 -0.000118319 32 1 -0.000161303 0.000003523 -0.000087362 33 8 -0.000511607 -0.000937162 -0.000347574 34 8 -0.000326006 -0.000332032 0.000429571 35 8 0.000189086 -0.000243675 0.000861508 36 1 -0.000314885 -0.000078596 -0.000327482 37 8 -0.000188853 -0.000097826 0.000094517 38 1 0.000223636 0.000018995 0.000087403 39 6 0.000401017 0.000273792 0.000107320 40 8 -0.000866946 -0.000538535 -0.000526265 41 8 -0.000119155 -0.000160613 0.000277277 42 6 0.000545813 0.000135854 0.000287696 43 1 0.000088570 0.000170548 0.000036243 44 1 0.000044225 -0.000243010 0.000152118 45 1 -0.000180966 0.000047594 0.000049355 46 6 -0.000026155 0.000427727 -0.000508088 47 6 0.000313131 0.000080580 0.000366193 48 6 -0.000016679 -0.000102446 -0.000197217 49 6 -0.000264770 -0.000096123 0.000917431 50 6 0.000585063 0.000696701 -0.000745986 51 1 0.000128639 -0.000140863 -0.000160395 52 1 -0.000003189 -0.000209288 -0.000040093 53 1 0.000083573 0.000148765 -0.000148538 54 1 -0.000044652 0.000115796 0.000051086 55 1 -0.000115553 -0.000030923 -0.000103150 56 8 0.000065400 -0.000544459 0.000187479 57 8 -0.000157320 0.000102922 -0.000088499 58 1 0.000291982 -0.000134762 0.000066177 59 8 -0.000014964 0.000090345 0.000044207 60 1 0.000033722 -0.000023009 -0.000004311 61 8 0.000254490 -0.000264635 -0.000426185 62 1 -0.000431443 0.000233399 -0.000035903 63 6 -0.000313360 -0.000287911 -0.000358396 64 8 0.000011392 0.000042656 -0.000244875 65 8 0.000083234 -0.000223626 -0.000012944 66 6 -0.000165720 0.000441177 0.000179826 67 1 -0.000069818 0.000003191 0.000016045 68 1 -0.000146974 -0.000073097 0.000112793 69 1 -0.000133359 -0.000131841 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419685 RMS 0.000292796 Leave Link 716 at Wed Mar 26 17:00:25 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002136671 RMS 0.000325504 Search for a local minimum. Step number 24 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32550D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -9.39D-05 DEPred=-1.25D-04 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 4.0000D-01 5.2978D-01 Trust test= 7.50D-01 RLast= 1.77D-01 DXMaxT set to 4.00D-01 ITU= 1 0 1 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 ITU= -1 0 1 0 Eigenvalues --- 0.00050 0.00259 0.00349 0.00563 0.00599 Eigenvalues --- 0.00711 0.00756 0.00874 0.00993 0.01041 Eigenvalues --- 0.01088 0.01136 0.01216 0.01310 0.01362 Eigenvalues --- 0.01427 0.01450 0.01479 0.01548 0.01561 Eigenvalues --- 0.01571 0.01616 0.01734 0.01802 0.01941 Eigenvalues --- 0.02066 0.02212 0.02336 0.02621 0.02733 Eigenvalues --- 0.03076 0.03207 0.03352 0.03574 0.03897 Eigenvalues --- 0.04072 0.04265 0.04399 0.04484 0.04521 Eigenvalues --- 0.04748 0.04769 0.04950 0.05064 0.05089 Eigenvalues --- 0.05124 0.05190 0.05327 0.05392 0.05470 Eigenvalues --- 0.05666 0.05715 0.05960 0.06129 0.06420 Eigenvalues --- 0.06547 0.06603 0.06733 0.06758 0.06956 Eigenvalues --- 0.07012 0.07120 0.07206 0.07509 0.07610 Eigenvalues --- 0.07746 0.08023 0.08581 0.09060 0.09539 Eigenvalues --- 0.09613 0.09876 0.10041 0.10129 0.10200 Eigenvalues --- 0.10636 0.10782 0.10802 0.10884 0.11357 Eigenvalues --- 0.13026 0.13725 0.14245 0.14643 0.15390 Eigenvalues --- 0.15816 0.15857 0.15903 0.15977 0.15996 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16017 0.16026 0.16039 0.16057 0.16175 Eigenvalues --- 0.16288 0.16662 0.17246 0.17817 0.18079 Eigenvalues --- 0.18333 0.18856 0.19086 0.19348 0.19811 Eigenvalues --- 0.20154 0.20210 0.20699 0.21456 0.22531 Eigenvalues --- 0.23679 0.24197 0.24687 0.24964 0.24987 Eigenvalues --- 0.25010 0.25392 0.25617 0.25738 0.26336 Eigenvalues --- 0.26744 0.26942 0.27514 0.27774 0.27857 Eigenvalues --- 0.28138 0.28270 0.29115 0.29515 0.29709 Eigenvalues --- 0.30159 0.30176 0.30355 0.30528 0.30587 Eigenvalues --- 0.30726 0.30836 0.30867 0.30925 0.30947 Eigenvalues --- 0.31053 0.31169 0.31238 0.31384 0.31527 Eigenvalues --- 0.31569 0.31593 0.31699 0.31743 0.31782 Eigenvalues --- 0.31805 0.31894 0.32048 0.32323 0.32712 Eigenvalues --- 0.33381 0.34449 0.37781 0.39074 0.39252 Eigenvalues --- 0.39534 0.40653 0.40811 0.40919 0.41256 Eigenvalues --- 0.41619 0.41885 0.42074 0.42401 0.42726 Eigenvalues --- 0.42994 0.43112 0.43584 0.43949 0.44406 Eigenvalues --- 0.44819 0.46193 0.46349 0.49730 0.52650 Eigenvalues --- 0.53444 0.53474 0.53587 0.53739 0.53886 Eigenvalues --- 0.53938 0.54017 0.54404 0.55390 0.59729 Eigenvalues --- 0.64752 0.83911 0.86340 0.89051 0.89452 Eigenvalues --- 1.05071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.12872474D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.14D-04 SmlDif= 1.00D-05 RMS Error= 0.6013157009D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.91299 0.10992 0.19301 -0.24650 0.03058 Iteration 1 RMS(Cart)= 0.04683962 RMS(Int)= 0.00042061 Iteration 2 RMS(Cart)= 0.00092899 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000545 ITry= 1 IFail=0 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53303 0.00007 0.00001 -0.00013 -0.00012 2.53291 R2 2.61519 -0.00036 0.00008 -0.00050 -0.00041 2.61477 R3 2.85000 0.00022 -0.00001 -0.00053 -0.00054 2.84946 R4 2.89738 -0.00048 0.00041 -0.00032 0.00009 2.89747 R5 2.05887 0.00030 0.00001 0.00002 0.00003 2.05890 R6 2.68974 0.00069 -0.00036 -0.00035 -0.00071 2.68903 R7 2.67983 0.00007 0.00006 -0.00042 -0.00036 2.67947 R8 2.89220 -0.00016 0.00014 0.00034 0.00048 2.89269 R9 2.08178 -0.00001 0.00003 -0.00014 -0.00012 2.08166 R10 2.66866 -0.00001 0.00001 -0.00013 -0.00012 2.66854 R11 2.83104 0.00004 0.00001 0.00008 0.00009 2.83113 R12 2.08671 0.00002 0.00003 -0.00001 0.00003 2.08674 R13 2.68332 -0.00002 -0.00004 -0.00031 -0.00036 2.68296 R14 2.04686 0.00004 0.00002 0.00000 0.00002 2.04688 R15 2.69458 0.00000 -0.00003 -0.00065 -0.00068 2.69390 R16 1.84392 0.00022 0.00005 0.00079 0.00084 1.84476 R17 1.83684 0.00004 -0.00002 -0.00001 -0.00003 1.83681 R18 2.54801 0.00093 -0.00019 0.00037 0.00019 2.54820 R19 2.28813 0.00041 -0.00011 -0.00020 -0.00031 2.28782 R20 2.71776 0.00009 -0.00001 -0.00023 -0.00025 2.71752 R21 2.06343 -0.00005 0.00002 0.00002 0.00004 2.06347 R22 2.06395 0.00008 0.00001 -0.00002 -0.00001 2.06394 R23 2.06391 -0.00009 0.00004 -0.00014 -0.00011 2.06380 R24 2.91364 -0.00004 0.00039 0.00147 0.00186 2.91550 R25 2.07169 0.00024 -0.00019 -0.00041 -0.00060 2.07109 R26 2.70338 -0.00128 0.00013 -0.00336 -0.00323 2.70016 R27 2.91570 -0.00043 0.00013 -0.00015 -0.00002 2.91568 R28 2.91097 -0.00005 0.00013 0.00084 0.00096 2.91194 R29 2.07036 0.00005 -0.00005 -0.00021 -0.00026 2.07011 R30 2.68293 -0.00044 0.00012 -0.00002 0.00010 2.68303 R31 2.68023 -0.00065 -0.00026 -0.00156 -0.00182 2.67841 R32 2.94107 0.00047 -0.00010 0.00157 0.00147 2.94254 R33 2.07544 -0.00008 0.00009 0.00000 0.00009 2.07553 R34 2.68804 -0.00021 0.00018 -0.00025 -0.00006 2.68798 R35 2.93459 0.00036 -0.00031 -0.00102 -0.00132 2.93328 R36 2.06736 0.00012 -0.00001 -0.00013 -0.00014 2.06721 R37 2.66743 0.00012 -0.00008 -0.00005 -0.00013 2.66730 R38 2.07140 -0.00002 0.00006 0.00002 0.00008 2.07149 R39 2.72223 0.00062 -0.00010 0.00138 0.00128 2.72351 R40 1.85110 -0.00044 0.00012 0.00015 0.00027 1.85137 R41 1.84280 -0.00006 -0.00001 -0.00005 -0.00006 1.84273 R42 2.51833 -0.00018 0.00006 -0.00059 -0.00053 2.51780 R43 2.29961 0.00002 -0.00001 -0.00001 -0.00002 2.29960 R44 2.72627 0.00024 -0.00008 0.00023 0.00015 2.72643 R45 2.06003 0.00003 0.00004 -0.00011 -0.00007 2.05996 R46 2.06182 0.00006 0.00011 0.00028 0.00039 2.06221 R47 2.06817 -0.00002 0.00002 -0.00010 -0.00008 2.06809 R48 2.90433 -0.00045 0.00027 -0.00062 -0.00035 2.90398 R49 2.07639 0.00021 -0.00005 0.00000 -0.00005 2.07635 R50 2.67886 0.00020 -0.00005 -0.00015 -0.00021 2.67865 R51 2.90811 0.00049 -0.00005 0.00070 0.00064 2.90876 R52 2.90910 0.00002 0.00009 0.00086 0.00095 2.91005 R53 2.07076 0.00004 -0.00001 -0.00012 -0.00013 2.07062 R54 2.71123 0.00039 -0.00027 0.00025 -0.00002 2.71121 R55 2.61729 0.00005 0.00011 0.00027 0.00038 2.61767 R56 2.93642 -0.00031 0.00024 0.00008 0.00032 2.93674 R57 2.07402 0.00006 -0.00002 -0.00015 -0.00016 2.07386 R58 2.70371 0.00002 0.00005 0.00042 0.00047 2.70418 R59 2.92051 -0.00016 -0.00031 -0.00179 -0.00211 2.91840 R60 2.06703 0.00008 -0.00001 -0.00020 -0.00021 2.06682 R61 2.69909 -0.00014 0.00002 -0.00011 -0.00009 2.69900 R62 2.05743 -0.00009 0.00009 -0.00035 -0.00026 2.05718 R63 1.84150 0.00022 -0.00005 0.00020 0.00015 1.84165 R64 1.83132 0.00004 -0.00002 0.00005 0.00003 1.83135 R65 1.84110 0.00039 -0.00012 0.00028 0.00016 1.84125 R66 2.51731 0.00055 -0.00023 -0.00087 -0.00110 2.51621 R67 2.29738 0.00008 0.00005 0.00040 0.00045 2.29783 R68 2.72610 0.00052 -0.00013 0.00066 0.00053 2.72662 R69 2.06310 0.00006 0.00003 -0.00007 -0.00004 2.06306 R70 2.05519 0.00014 -0.00011 -0.00030 -0.00041 2.05478 R71 2.06281 -0.00017 0.00011 -0.00015 -0.00004 2.06277 A1 2.16244 -0.00026 0.00023 0.00058 0.00081 2.16325 A2 2.09513 -0.00044 0.00047 0.00216 0.00263 2.09776 A3 2.02335 0.00071 -0.00068 -0.00274 -0.00342 2.01993 A4 1.94936 0.00019 0.00017 0.00024 0.00041 1.94977 A5 1.95741 -0.00005 -0.00001 0.00112 0.00111 1.95852 A6 1.87463 -0.00061 0.00000 -0.00127 -0.00127 1.87336 A7 1.82926 -0.00025 0.00022 -0.00021 0.00001 1.82926 A8 1.91921 -0.00002 0.00037 0.00132 0.00170 1.92091 A9 1.93474 0.00079 -0.00075 -0.00114 -0.00189 1.93285 A10 1.92060 -0.00006 -0.00007 -0.00058 -0.00066 1.91994 A11 1.86680 0.00005 0.00018 0.00040 0.00057 1.86738 A12 1.97435 -0.00002 0.00010 -0.00060 -0.00050 1.97385 A13 1.87807 -0.00007 -0.00016 -0.00062 -0.00077 1.87729 A14 1.88187 -0.00002 0.00038 0.00123 0.00161 1.88347 A15 1.94019 0.00011 -0.00045 0.00014 -0.00031 1.93987 A16 1.91367 -0.00004 -0.00017 0.00003 -0.00014 1.91353 A17 1.87309 -0.00001 0.00006 -0.00031 -0.00025 1.87284 A18 1.94088 -0.00007 0.00005 -0.00061 -0.00055 1.94033 A19 1.91751 0.00010 0.00000 -0.00004 -0.00003 1.91747 A20 1.90309 0.00002 0.00000 0.00071 0.00070 1.90379 A21 1.91549 0.00000 0.00005 0.00020 0.00026 1.91575 A22 2.12796 0.00019 -0.00012 -0.00061 -0.00073 2.12723 A23 2.07279 -0.00016 0.00007 -0.00032 -0.00025 2.07254 A24 2.08225 -0.00003 0.00004 0.00093 0.00098 2.08322 A25 2.05367 0.00007 -0.00004 -0.00004 -0.00008 2.05360 A26 2.07427 -0.00034 0.00089 0.00173 0.00263 2.07690 A27 1.90356 0.00020 -0.00003 -0.00035 -0.00038 1.90318 A28 1.84747 -0.00004 0.00004 -0.00006 -0.00002 1.84745 A29 2.11525 0.00135 -0.00072 -0.00280 -0.00351 2.11175 A30 2.09389 -0.00086 0.00061 0.00127 0.00189 2.09578 A31 2.07318 -0.00048 0.00018 0.00158 0.00177 2.07495 A32 2.18505 0.00179 -0.00097 -0.00233 -0.00330 2.18175 A33 1.95641 0.00005 0.00061 0.00117 0.00178 1.95819 A34 1.82566 -0.00008 0.00016 0.00112 0.00128 1.82694 A35 1.93298 0.00009 -0.00033 -0.00056 -0.00089 1.93209 A36 1.91006 0.00005 -0.00018 -0.00042 -0.00060 1.90946 A37 1.92135 -0.00009 -0.00019 -0.00137 -0.00156 1.91979 A38 1.91498 -0.00002 -0.00006 0.00018 0.00012 1.91510 A39 1.85732 0.00020 0.00011 0.00003 0.00013 1.85746 A40 1.93375 0.00018 -0.00011 -0.00114 -0.00126 1.93248 A41 1.99684 -0.00038 -0.00024 -0.00004 -0.00028 1.99656 A42 1.91293 -0.00031 0.00047 -0.00017 0.00030 1.91323 A43 1.92631 0.00007 0.00010 0.00144 0.00153 1.92784 A44 1.83687 0.00024 -0.00029 -0.00011 -0.00039 1.83648 A45 1.90361 -0.00020 -0.00027 -0.00161 -0.00188 1.90173 A46 1.96826 0.00021 0.00015 0.00306 0.00317 1.97143 A47 1.99059 0.00015 0.00027 -0.00029 0.00001 1.99059 A48 1.90570 0.00005 0.00016 -0.00043 -0.00025 1.90546 A49 1.80976 0.00054 -0.00018 0.00354 0.00336 1.81312 A50 1.87815 -0.00072 -0.00016 -0.00427 -0.00442 1.87373 A51 1.93998 -0.00021 0.00014 0.00223 0.00234 1.94232 A52 1.88212 0.00005 -0.00041 -0.00183 -0.00222 1.87990 A53 1.95220 0.00041 0.00026 0.00244 0.00271 1.95491 A54 1.86043 0.00028 0.00006 0.00039 0.00046 1.86088 A55 1.88965 -0.00032 0.00014 -0.00199 -0.00185 1.88780 A56 1.93768 -0.00022 -0.00019 -0.00132 -0.00151 1.93616 A57 1.94898 -0.00014 0.00020 0.00144 0.00162 1.95061 A58 1.84369 -0.00024 0.00020 -0.00127 -0.00107 1.84262 A59 1.95717 0.00016 -0.00009 0.00132 0.00124 1.95841 A60 1.90409 0.00013 -0.00010 -0.00027 -0.00036 1.90373 A61 1.93042 0.00006 -0.00025 -0.00066 -0.00091 1.92950 A62 1.87533 0.00001 0.00006 -0.00071 -0.00066 1.87467 A63 1.94689 -0.00016 0.00027 0.00102 0.00129 1.94817 A64 1.85880 0.00006 -0.00040 -0.00315 -0.00356 1.85524 A65 1.92622 -0.00002 -0.00033 0.00021 -0.00013 1.92608 A66 1.87431 0.00007 0.00011 -0.00001 0.00010 1.87441 A67 1.93527 -0.00009 0.00053 0.00168 0.00221 1.93748 A68 1.92007 0.00016 -0.00020 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0.28109 D159 -1.68279 0.00008 0.00018 -0.00852 -0.00834 -1.69113 D160 0.39995 -0.00001 0.00032 -0.00816 -0.00785 0.39211 D161 2.42299 0.00018 0.00031 -0.00745 -0.00714 2.41585 D162 2.74745 0.00010 0.00001 0.00075 0.00076 2.74821 D163 -1.39201 -0.00005 0.00015 0.00102 0.00117 -1.39084 D164 0.71903 -0.00004 0.00032 0.00065 0.00097 0.72000 D165 -1.48961 -0.00018 -0.00027 0.00738 0.00711 -1.48250 D166 0.58669 0.00006 -0.00040 0.00835 0.00795 0.59464 D167 2.68546 -0.00005 -0.00064 0.00730 0.00665 2.69212 D168 2.72748 -0.00003 -0.00046 0.00770 0.00724 2.73472 D169 -1.47940 0.00022 -0.00059 0.00867 0.00808 -1.47132 D170 0.61937 0.00010 -0.00083 0.00761 0.00678 0.62616 D171 0.70654 0.00014 -0.00038 0.00849 0.00812 0.71466 D172 2.78284 0.00039 -0.00051 0.00947 0.00896 2.79180 D173 -1.40157 0.00028 -0.00074 0.00841 0.00766 -1.39391 D174 1.26154 0.00017 -0.00156 0.00783 0.00626 1.26780 D175 -0.92611 0.00005 -0.00137 0.00872 0.00736 -0.91875 D176 -2.98178 0.00026 -0.00140 0.00863 0.00723 -2.97455 D177 -0.25509 -0.00033 -0.00301 -0.01258 -0.01559 -0.27068 D178 2.90415 -0.00039 -0.00025 -0.00815 -0.00840 2.89575 D179 -2.60699 -0.00003 0.00230 0.02068 0.02298 -2.58402 D180 -0.53160 -0.00014 0.00232 0.02048 0.02280 -0.50880 D181 1.60247 -0.00004 0.00234 0.01995 0.02229 1.62476 Item Value Threshold Converged? Maximum Force 0.002137 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.207827 0.001800 NO RMS Displacement 0.046867 0.001200 NO Predicted change in Energy=-6.664719D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:00:25 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.797559 -0.391443 1.033447 2 6 0 -3.255177 0.397107 -0.629942 3 6 0 -3.380095 1.777166 0.026379 4 6 0 -3.450100 1.628836 1.548310 5 6 0 -4.438981 0.561475 1.905185 6 1 0 -4.336434 2.208198 -0.309892 7 1 0 -2.443134 1.339051 1.896768 8 1 0 -4.894499 0.566653 2.887896 9 1 0 -3.309389 0.460974 -1.716238 10 8 0 -4.320839 -0.471573 -0.263041 11 8 0 -2.006067 -0.146365 -0.236439 12 8 0 -2.300031 2.634708 -0.277261 13 1 0 -1.930171 2.385895 -1.145752 14 8 0 -3.839369 2.847037 2.164896 15 1 0 -3.204671 3.515430 1.856369 16 6 0 -5.848376 -1.405749 1.408468 17 8 0 -6.046515 -2.509581 0.659734 18 8 0 -6.558962 -1.216072 2.370132 19 6 0 -5.065522 -3.106022 -0.206231 20 1 0 -4.054548 -3.025348 0.198441 21 1 0 -5.350518 -4.158821 -0.263469 22 1 0 -5.106163 -2.658476 -1.201606 23 6 0 -0.157830 -0.467420 -1.822082 24 6 0 0.824825 -0.329799 0.389504 25 6 0 0.585202 -1.851845 0.410054 26 6 0 -0.816623 -2.211210 -0.164735 27 6 0 -1.363897 -1.090981 -1.089382 28 1 0 0.398761 -1.300099 -2.267063 29 1 0 0.587073 -2.176237 1.459380 30 1 0 -0.668008 -3.120610 -0.754288 31 1 0 -2.082621 -1.511147 -1.802483 32 1 0 0.116038 0.151368 1.072230 33 8 0 0.682539 0.235720 -0.905012 34 8 0 2.093658 0.061976 0.884946 35 8 0 1.566359 -2.556099 -0.341360 36 1 0 2.364271 -2.618524 0.223670 37 8 0 -1.748219 -2.514184 0.851430 38 1 0 -2.166921 -1.666644 1.090692 39 6 0 -0.534219 0.568008 -2.902263 40 8 0 0.061150 0.519531 -4.093220 41 8 0 -1.386501 1.416659 -2.717230 42 6 0 1.229280 -0.281096 -4.368960 43 1 0 1.486857 -0.040761 -5.400551 44 1 0 2.047992 0.011687 -3.709513 45 1 0 1.008871 -1.350560 -4.295845 46 6 0 3.849620 1.268643 -0.313093 47 6 0 4.476111 1.376428 2.040870 48 6 0 5.151198 0.024859 1.742684 49 6 0 4.294661 -0.903390 0.837263 50 6 0 3.246507 -0.101106 0.035556 51 1 0 4.794602 1.062845 -0.834552 52 1 0 5.324082 -0.482843 2.700139 53 1 0 4.976012 -1.397620 0.138903 54 1 0 2.975603 -0.622201 -0.881039 55 1 0 3.580768 1.221881 2.653320 56 8 0 4.107724 2.059825 0.834366 57 8 0 5.314096 2.202443 2.771822 58 1 0 6.155562 2.220705 2.280536 59 8 0 6.390429 0.361975 1.111501 60 1 0 7.004400 -0.379974 1.219775 61 8 0 3.663160 -1.953572 1.570901 62 1 0 2.951163 -1.521878 2.076918 63 6 0 3.011062 1.999073 -1.377317 64 8 0 2.190427 3.009476 -1.096965 65 8 0 3.140953 1.632009 -2.529249 66 6 0 1.724939 3.354407 0.224478 67 1 0 0.724143 3.762277 0.069843 68 1 0 1.673406 2.481450 0.870704 69 1 0 2.383618 4.106181 0.663228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1576573 0.0563947 0.0553648 Leave Link 202 at Wed Mar 26 17:00:25 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5341.9024845192 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:00:25 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.00D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 612 612 612 616 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:00:27 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:00:27 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000551 0.000748 -0.000193 Rot= 1.000000 -0.000381 0.000473 0.000108 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10614436726 Leave Link 401 at Wed Mar 26 17:00:30 2014, MaxMem= 1048576000 cpu: 28.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.15645280741 DIIS: error= 1.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15645280741 IErMin= 1 ErrMin= 1.80D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-03 BMatP= 5.10D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.331 Goal= None Shift= 0.000 GapD= 1.331 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.85D-04 MaxDP=1.71D-02 OVMax= 1.44D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.85D-04 CP: 1.00D+00 E= -2172.16581598652 Delta-E= -0.009363179104 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16581598652 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 5.10D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.633D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.632D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=1.74D-03 DE=-9.36D-03 OVMax= 2.66D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.91D-05 CP: 1.00D+00 1.07D+00 E= -2172.16584020598 Delta-E= -0.000024219466 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16584020598 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 9.29D-05 IDIUse=3 WtCom= 4.02D-01 WtEn= 5.98D-01 Coeff-Com: -0.476D-01 0.634D+00 0.413D+00 Coeff-En: 0.000D+00 0.417D+00 0.583D+00 Coeff: -0.192D-01 0.504D+00 0.515D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=1.91D-03 DE=-2.42D-05 OVMax= 3.02D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.09D+00 2.74D-01 E= -2172.16590936168 Delta-E= -0.000069155703 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16590936168 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-05 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.154D-01 0.176D+00 0.368D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.311D+00 0.689D+00 Coeff: -0.154D-01 0.176D+00 0.368D+00 0.472D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=9.13D-04 DE=-6.92D-05 OVMax= 1.38D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 1.09D+00 5.25D-01 5.55D-01 E= -2172.16594749659 Delta-E= -0.000038134902 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16594749659 IErMin= 5 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 5.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.548D-01 0.197D+00 0.299D+00 0.454D+00 Coeff: -0.549D-02 0.548D-01 0.197D+00 0.299D+00 0.454D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.40D-04 DE=-3.81D-05 OVMax= 2.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2172.16582948391 Delta-E= 0.000118012680 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16582948391 IErMin= 1 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-06 BMatP= 5.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.40D-04 DE= 1.18D-04 OVMax= 2.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 1.00D+00 E= -2172.16583406333 Delta-E= -0.000004579424 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16583406333 IErMin= 2 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 5.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-01 0.932D+00 Coeff: 0.675D-01 0.932D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.34D-04 DE=-4.58D-06 OVMax= 3.31D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.01D+00 E= -2172.16583343230 Delta-E= 0.000000631036 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16583406333 IErMin= 2 ErrMin= 1.27D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 3.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-02 0.661D+00 0.346D+00 Coeff: -0.682D-02 0.661D+00 0.346D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=8.85D-05 DE= 6.31D-07 OVMax= 2.35D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 1.01D+00 3.37D-01 E= -2172.16583429306 Delta-E= -0.000000860769 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16583429306 IErMin= 4 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 3.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.381D+00 0.209D+00 0.416D+00 Coeff: -0.520D-02 0.381D+00 0.209D+00 0.416D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=9.97D-06 DE=-8.61D-07 OVMax= 2.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.01D+00 3.54D-01 6.47D-01 E= -2172.16583430106 Delta-E= -0.000000007994 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16583430106 IErMin= 5 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.947D-01 0.547D-01 0.203D+00 0.649D+00 Coeff: -0.156D-02 0.947D-01 0.547D-01 0.203D+00 0.649D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=3.03D-06 DE=-7.99D-09 OVMax= 5.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 1.00D+00 1.01D+00 3.56D-01 6.81D-01 8.32D-01 E= -2172.16583430132 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16583430132 IErMin= 6 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-11 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-03 0.176D-01 0.112D-01 0.741D-01 0.362D+00 0.536D+00 Coeff: -0.395D-03 0.176D-01 0.112D-01 0.741D-01 0.362D+00 0.536D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.55D-06 DE=-2.59D-10 OVMax= 4.29D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.01D+00 3.55D-01 6.92D-01 8.74D-01 CP: 6.65D-01 E= -2172.16583430136 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16583430136 IErMin= 7 ErrMin= 9.96D-08 ErrMax= 9.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 7.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.504D-02-0.222D-02 0.121D-01 0.117D+00 0.336D+00 Coeff-Com: 0.541D+00 Coeff: 0.174D-04-0.504D-02-0.222D-02 0.121D-01 0.117D+00 0.336D+00 Coeff: 0.541D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.62D-09 MaxDP=5.61D-07 DE=-4.37D-11 OVMax= 1.60D-06 SCF Done: E(RB3LYP) = -2172.16583430 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0087 KE= 2.153520494437D+03 PE=-1.577007687194D+04 EE= 6.102488058684D+03 Leave Link 502 at Wed Mar 26 17:02:49 2014, MaxMem= 1048576000 cpu: 1101.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:02:49 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:02:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:03:33 2014, MaxMem= 1048576000 cpu: 347.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.42535679D+00-1.73865864D+00-8.47246534D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431479 -0.000037368 -0.000332999 2 6 0.000762022 0.000227806 0.000659295 3 6 -0.000166713 -0.000198560 -0.000193392 4 6 -0.000038995 0.000042077 -0.000104462 5 6 0.000059983 -0.000066971 -0.000086762 6 1 -0.000060500 -0.000158247 -0.000041355 7 1 0.000002752 -0.000029216 0.000032415 8 1 -0.000035156 0.000016113 0.000049582 9 1 -0.000027313 0.000000047 -0.000387313 10 8 -0.000640946 0.000228223 0.000073171 11 8 0.000553947 0.000753104 0.000004972 12 8 0.000167202 -0.000242361 0.000040158 13 1 0.000171792 0.000073989 -0.000112701 14 8 0.000107751 -0.000002244 0.000129607 15 1 -0.000053125 0.000043718 -0.000150510 16 6 0.000499476 0.000296099 0.000058392 17 8 0.000265538 -0.000547449 -0.000082883 18 8 -0.000246538 0.000353247 0.000321560 19 6 -0.000241399 -0.000320776 -0.000317805 20 1 -0.000109366 0.000025658 0.000075898 21 1 -0.000101003 -0.000094755 -0.000029782 22 1 -0.000035688 -0.000023507 -0.000062213 23 6 0.000116867 0.001292000 0.000128594 24 6 0.000070074 0.000179911 -0.000436769 25 6 0.000500941 0.000277089 0.000021658 26 6 -0.000107950 -0.000145412 -0.000098605 27 6 -0.000354887 -0.000068955 -0.000105710 28 1 0.000300603 -0.000176863 0.000135951 29 1 -0.000168003 -0.000082914 -0.000058120 30 1 0.000166988 -0.000168551 0.000029293 31 1 0.000176251 0.000002115 -0.000211242 32 1 -0.000103048 0.000230634 -0.000014586 33 8 -0.000872618 -0.000978082 0.000005931 34 8 -0.000103202 -0.000638165 0.000811140 35 8 0.000261389 -0.000032839 0.000916207 36 1 -0.000231746 -0.000313443 -0.000498559 37 8 -0.000051308 -0.000164905 0.000129399 38 1 0.000051320 -0.000061043 0.000083470 39 6 0.000158592 0.000847508 0.000743408 40 8 -0.000741623 -0.000699394 -0.000982361 41 8 -0.000129261 -0.000468495 0.000430720 42 6 0.000438471 0.000169963 0.000288117 43 1 0.000188240 0.000199439 0.000031378 44 1 0.000076205 -0.000256345 0.000070361 45 1 -0.000166490 0.000029445 -0.000022985 46 6 -0.000250789 0.000102006 -0.000203083 47 6 0.000421621 0.000073044 0.000760801 48 6 0.000023516 -0.000001087 -0.000267515 49 6 -0.000342200 -0.000081933 0.000868494 50 6 0.000704154 0.001045322 -0.000962847 51 1 0.000134521 -0.000116850 -0.000248912 52 1 -0.000004963 -0.000166861 0.000041637 53 1 0.000104449 0.000218043 -0.000271324 54 1 -0.000055813 -0.000067082 0.000115582 55 1 -0.000139615 0.000012320 -0.000198445 56 8 -0.000072748 -0.000288193 0.000013899 57 8 -0.000168960 0.000008382 -0.000185604 58 1 0.000246818 -0.000092907 0.000094625 59 8 -0.000080924 -0.000021807 0.000008362 60 1 0.000039818 -0.000006014 -0.000013662 61 8 0.000030958 -0.000312456 -0.000389178 62 1 -0.000297511 0.000326872 0.000170349 63 6 0.000583061 0.000092159 -0.000548469 64 8 -0.000263850 0.000193719 -0.000078801 65 8 -0.000219003 -0.000387601 0.000054197 66 6 -0.000079071 0.000285106 0.000050407 67 1 -0.000032811 0.000070343 0.000078231 68 1 -0.000065427 -0.000107702 0.000178355 69 1 -0.000093277 -0.000088149 -0.000006664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292000 RMS 0.000327796 Leave Link 716 at Wed Mar 26 17:03:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975200 RMS 0.000336411 Search for a local minimum. Step number 25 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33641D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -6.82D-05 DEPred=-6.66D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 6.7272D-01 6.6394D-01 Trust test= 1.02D+00 RLast= 2.21D-01 DXMaxT set to 6.64D-01 ITU= 1 1 0 1 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 ITU= 0 -1 0 1 0 Eigenvalues --- 0.00065 0.00228 0.00367 0.00481 0.00595 Eigenvalues --- 0.00745 0.00756 0.00832 0.00975 0.01035 Eigenvalues --- 0.01085 0.01138 0.01190 0.01318 0.01366 Eigenvalues --- 0.01450 0.01470 0.01540 0.01557 0.01563 Eigenvalues --- 0.01572 0.01615 0.01736 0.01802 0.01938 Eigenvalues --- 0.02070 0.02183 0.02323 0.02725 0.02798 Eigenvalues --- 0.03079 0.03189 0.03408 0.03674 0.03949 Eigenvalues --- 0.04068 0.04262 0.04391 0.04480 0.04520 Eigenvalues --- 0.04715 0.04798 0.04983 0.05028 0.05087 Eigenvalues --- 0.05136 0.05160 0.05274 0.05354 0.05451 Eigenvalues --- 0.05658 0.05727 0.05966 0.06158 0.06423 Eigenvalues --- 0.06558 0.06671 0.06723 0.06767 0.06949 Eigenvalues --- 0.07056 0.07131 0.07198 0.07483 0.07607 Eigenvalues --- 0.07752 0.07944 0.08571 0.09043 0.09539 Eigenvalues --- 0.09674 0.09887 0.10047 0.10120 0.10205 Eigenvalues --- 0.10675 0.10788 0.10798 0.10887 0.11352 Eigenvalues --- 0.13034 0.13628 0.14269 0.14691 0.15425 Eigenvalues --- 0.15823 0.15884 0.15900 0.15976 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16019 0.16031 0.16046 0.16069 0.16220 Eigenvalues --- 0.16332 0.16635 0.17449 0.17780 0.18326 Eigenvalues --- 0.18374 0.18827 0.19082 0.19430 0.19782 Eigenvalues --- 0.20130 0.20172 0.20725 0.21201 0.22517 Eigenvalues --- 0.23686 0.24182 0.24714 0.24948 0.25005 Eigenvalues --- 0.25045 0.25390 0.25578 0.25700 0.26438 Eigenvalues --- 0.26746 0.27142 0.27421 0.27694 0.27796 Eigenvalues --- 0.28068 0.28352 0.28991 0.29356 0.29594 Eigenvalues --- 0.30151 0.30190 0.30359 0.30525 0.30556 Eigenvalues --- 0.30677 0.30757 0.30868 0.30925 0.30960 Eigenvalues --- 0.31052 0.31147 0.31239 0.31318 0.31515 Eigenvalues --- 0.31562 0.31593 0.31689 0.31737 0.31775 Eigenvalues --- 0.31821 0.31880 0.31975 0.32286 0.32706 Eigenvalues --- 0.33387 0.34223 0.37846 0.38929 0.39471 Eigenvalues --- 0.39787 0.40648 0.40847 0.40883 0.41267 Eigenvalues --- 0.41379 0.41834 0.42065 0.42591 0.42758 Eigenvalues --- 0.42991 0.43088 0.43583 0.44043 0.44409 Eigenvalues --- 0.45473 0.46077 0.46370 0.49880 0.52903 Eigenvalues --- 0.53456 0.53500 0.53587 0.53737 0.53862 Eigenvalues --- 0.53888 0.54130 0.54406 0.56627 0.64075 Eigenvalues --- 0.65715 0.80505 0.86781 0.88339 0.89156 Eigenvalues --- 0.92151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.47240251D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.18D-04 SmlDif= 1.00D-05 RMS Error= 0.7980270606D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26772 -0.04472 -0.44426 0.16699 0.05428 Iteration 1 RMS(Cart)= 0.04564806 RMS(Int)= 0.00042780 Iteration 2 RMS(Cart)= 0.00093960 RMS(Int)= 0.00000945 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000945 ITry= 1 IFail=0 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53291 0.00011 0.00001 -0.00013 -0.00012 2.53278 R2 2.61477 -0.00012 -0.00017 -0.00080 -0.00097 2.61380 R3 2.84946 0.00019 -0.00018 -0.00064 -0.00081 2.84865 R4 2.89747 -0.00073 -0.00069 -0.00023 -0.00092 2.89654 R5 2.05890 0.00038 -0.00011 0.00062 0.00051 2.05941 R6 2.68903 0.00077 0.00031 0.00087 0.00118 2.69022 R7 2.67947 0.00005 0.00009 -0.00155 -0.00147 2.67800 R8 2.89269 -0.00024 -0.00005 -0.00003 -0.00007 2.89261 R9 2.08166 0.00000 -0.00006 0.00002 -0.00005 2.08161 R10 2.66854 0.00017 0.00007 -0.00086 -0.00079 2.66775 R11 2.83113 0.00003 0.00008 -0.00042 -0.00034 2.83079 R12 2.08674 0.00002 -0.00004 0.00022 0.00018 2.08692 R13 2.68296 0.00001 0.00003 -0.00073 -0.00070 2.68226 R14 2.04688 0.00006 -0.00002 0.00003 0.00001 2.04689 R15 2.69390 -0.00025 -0.00020 0.00038 0.00018 2.69408 R16 1.84476 0.00014 0.00013 0.00110 0.00123 1.84599 R17 1.83681 0.00004 0.00002 0.00004 0.00005 1.83686 R18 2.54820 0.00106 0.00033 0.00052 0.00085 2.54904 R19 2.28782 0.00046 0.00008 0.00001 0.00009 2.28791 R20 2.71752 0.00005 -0.00005 -0.00038 -0.00043 2.71709 R21 2.06347 -0.00007 -0.00001 0.00008 0.00007 2.06354 R22 2.06394 0.00012 -0.00003 0.00004 0.00001 2.06396 R23 2.06380 0.00005 -0.00006 -0.00010 -0.00016 2.06365 R24 2.91550 -0.00053 0.00028 0.00077 0.00105 2.91655 R25 2.07109 0.00023 0.00010 0.00025 0.00035 2.07144 R26 2.70016 -0.00113 -0.00102 -0.00534 -0.00635 2.69380 R27 2.91568 -0.00044 -0.00028 -0.00004 -0.00032 2.91535 R28 2.91194 0.00026 -0.00002 0.00245 0.00242 2.91435 R29 2.07011 0.00016 0.00005 -0.00018 -0.00013 2.06997 R30 2.68303 -0.00050 -0.00048 0.00142 0.00094 2.68397 R31 2.67841 -0.00002 0.00014 -0.00241 -0.00227 2.67614 R32 2.94254 0.00035 0.00050 0.00256 0.00306 2.94560 R33 2.07553 -0.00003 -0.00010 0.00033 0.00023 2.07577 R34 2.68798 -0.00002 -0.00030 -0.00043 -0.00073 2.68725 R35 2.93328 0.00063 0.00028 -0.00300 -0.00271 2.93056 R36 2.06721 0.00015 -0.00001 -0.00001 -0.00001 2.06720 R37 2.66730 0.00020 0.00009 -0.00017 -0.00008 2.66722 R38 2.07149 0.00002 -0.00004 -0.00003 -0.00007 2.07142 R39 2.72351 0.00058 0.00055 0.00267 0.00322 2.72673 R40 1.85137 -0.00046 -0.00007 -0.00005 -0.00012 1.85125 R41 1.84273 -0.00006 0.00002 -0.00034 -0.00032 1.84242 R42 2.51780 0.00048 -0.00016 -0.00068 -0.00084 2.51696 R43 2.29960 -0.00017 -0.00001 0.00007 0.00006 2.29966 R44 2.72643 0.00026 0.00009 0.00106 0.00115 2.72757 R45 2.05996 0.00006 -0.00004 -0.00029 -0.00033 2.05963 R46 2.06221 0.00003 0.00005 -0.00039 -0.00033 2.06188 R47 2.06809 0.00000 -0.00006 -0.00001 -0.00007 2.06802 R48 2.90398 -0.00016 -0.00045 0.00111 0.00065 2.90464 R49 2.07635 0.00025 0.00011 0.00013 0.00025 2.07659 R50 2.67865 0.00028 0.00003 -0.00006 -0.00003 2.67862 R51 2.90876 0.00031 0.00019 0.00133 0.00152 2.91028 R52 2.91005 0.00000 0.00013 -0.00007 0.00006 2.91012 R53 2.07062 0.00000 -0.00003 -0.00013 -0.00017 2.07046 R54 2.71121 0.00049 0.00048 -0.00047 0.00001 2.71122 R55 2.61767 -0.00005 -0.00017 0.00065 0.00048 2.61815 R56 2.93674 -0.00026 -0.00019 -0.00064 -0.00083 2.93591 R57 2.07386 0.00011 0.00000 -0.00020 -0.00020 2.07366 R58 2.70418 -0.00003 0.00003 0.00075 0.00078 2.70496 R59 2.91840 -0.00027 -0.00018 -0.00142 -0.00161 2.91679 R60 2.06682 0.00014 -0.00001 -0.00002 -0.00003 2.06679 R61 2.69900 -0.00001 -0.00008 -0.00050 -0.00057 2.69843 R62 2.05718 -0.00005 -0.00019 -0.00034 -0.00053 2.05665 R63 1.84165 0.00016 0.00010 0.00038 0.00048 1.84213 R64 1.83135 0.00003 0.00003 0.00008 0.00011 1.83146 R65 1.84125 0.00045 0.00022 0.00077 0.00100 1.84225 R66 2.51621 0.00066 0.00011 -0.00105 -0.00094 2.51528 R67 2.29783 0.00004 0.00003 0.00063 0.00067 2.29850 R68 2.72662 0.00042 0.00028 0.00136 0.00165 2.72827 R69 2.06306 0.00005 -0.00004 -0.00022 -0.00026 2.06280 R70 2.05478 0.00020 0.00000 -0.00001 -0.00002 2.05477 R71 2.06277 -0.00012 -0.00009 -0.00061 -0.00070 2.06207 A1 2.16325 -0.00029 -0.00018 0.00113 0.00095 2.16420 A2 2.09776 -0.00083 0.00006 0.00168 0.00173 2.09949 A3 2.01993 0.00112 0.00008 -0.00237 -0.00229 2.01763 A4 1.94977 0.00002 0.00021 -0.00154 -0.00132 1.94845 A5 1.95852 0.00001 0.00001 0.00066 0.00067 1.95919 A6 1.87336 -0.00070 -0.00101 0.00282 0.00181 1.87517 A7 1.82926 -0.00019 -0.00027 -0.00093 -0.00120 1.82807 A8 1.92091 -0.00006 0.00027 0.00141 0.00167 1.92258 A9 1.93285 0.00097 0.00085 -0.00256 -0.00170 1.93115 A10 1.91994 0.00005 -0.00050 0.00062 0.00012 1.92006 A11 1.86738 0.00004 0.00008 -0.00053 -0.00045 1.86693 A12 1.97385 -0.00023 -0.00030 -0.00013 -0.00042 1.97343 A13 1.87729 -0.00006 0.00010 -0.00128 -0.00118 1.87612 A14 1.88347 0.00006 0.00021 0.00040 0.00061 1.88409 A15 1.93987 0.00015 0.00041 0.00085 0.00126 1.94113 A16 1.91353 -0.00011 0.00003 -0.00038 -0.00036 1.91317 A17 1.87284 0.00002 -0.00005 -0.00045 -0.00050 1.87234 A18 1.94033 0.00000 -0.00011 -0.00145 -0.00156 1.93878 A19 1.91747 0.00009 0.00004 -0.00053 -0.00049 1.91699 A20 1.90379 0.00003 0.00011 0.00222 0.00233 1.90612 A21 1.91575 -0.00002 -0.00002 0.00052 0.00050 1.91625 A22 2.12723 0.00025 0.00002 -0.00158 -0.00157 2.12566 A23 2.07254 -0.00012 -0.00009 -0.00042 -0.00051 2.07203 A24 2.08322 -0.00013 0.00007 0.00207 0.00213 2.08536 A25 2.05360 -0.00007 -0.00033 0.00176 0.00143 2.05502 A26 2.07690 -0.00129 -0.00012 0.00004 -0.00008 2.07682 A27 1.90318 0.00030 -0.00024 0.00030 0.00006 1.90324 A28 1.84745 -0.00005 0.00002 -0.00088 -0.00086 1.84659 A29 2.11175 0.00156 -0.00004 -0.00194 -0.00202 2.10973 A30 2.09578 -0.00106 -0.00027 0.00055 0.00024 2.09602 A31 2.07495 -0.00051 0.00010 0.00149 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0.00688 -0.00478 0.00212 2.89787 D179 -2.58402 -0.00007 0.00491 0.00407 0.00898 -2.57504 D180 -0.50880 -0.00004 0.00488 0.00384 0.00872 -0.50008 D181 1.62476 -0.00004 0.00470 0.00337 0.00807 1.63283 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.182732 0.001800 NO RMS Displacement 0.045591 0.001200 NO Predicted change in Energy=-1.166784D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:03:33 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.821828 -0.396960 1.002146 2 6 0 -3.240870 0.399863 -0.622266 3 6 0 -3.370828 1.772148 0.048086 4 6 0 -3.470776 1.606046 1.566466 5 6 0 -4.477096 0.544971 1.891137 6 1 0 -4.319070 2.211477 -0.300085 7 1 0 -2.473547 1.300326 1.929315 8 1 0 -4.954853 0.542933 2.863248 9 1 0 -3.279686 0.477985 -1.708562 10 8 0 -4.315675 -0.469815 -0.283015 11 8 0 -2.001732 -0.155338 -0.216592 12 8 0 -2.280958 2.626769 -0.225289 13 1 0 -1.896087 2.385902 -1.090220 14 8 0 -3.856738 2.821934 2.188814 15 1 0 -3.211297 3.486468 1.894474 16 6 0 -5.882259 -1.412629 1.343141 17 8 0 -6.074511 -2.499643 0.567924 18 8 0 -6.608510 -1.235612 2.295531 19 6 0 -5.079243 -3.095748 -0.281448 20 1 0 -4.075563 -3.019548 0.141922 21 1 0 -5.365795 -4.147472 -0.349743 22 1 0 -5.098318 -2.642866 -1.274964 23 6 0 -0.139810 -0.455084 -1.789767 24 6 0 0.827752 -0.329245 0.430573 25 6 0 0.584173 -1.851994 0.448224 26 6 0 -0.807774 -2.214437 -0.152447 27 6 0 -1.350028 -1.090388 -1.073000 28 1 0 0.426976 -1.281564 -2.233893 29 1 0 0.566124 -2.173155 1.498519 30 1 0 -0.639426 -3.115114 -0.750020 31 1 0 -2.061206 -1.507611 -1.795282 32 1 0 0.119435 0.148956 1.115756 33 8 0 0.685071 0.244167 -0.860968 34 8 0 2.099020 0.059931 0.918331 35 8 0 1.572640 -2.566326 -0.283100 36 1 0 2.369906 -2.614703 0.284106 37 8 0 -1.755100 -2.541377 0.841443 38 1 0 -2.175726 -1.699232 1.095259 39 6 0 -0.515695 0.582442 -2.867863 40 8 0 0.033435 0.499284 -4.078461 41 8 0 -1.327207 1.464819 -2.658649 42 6 0 1.173795 -0.334477 -4.374671 43 1 0 1.436941 -0.082424 -5.401865 44 1 0 2.003225 -0.085010 -3.711114 45 1 0 0.914897 -1.396411 -4.321090 46 6 0 3.834677 1.266307 -0.322345 47 6 0 4.513501 1.397771 2.018004 48 6 0 5.177161 0.039746 1.723343 49 6 0 4.300704 -0.895640 0.845507 50 6 0 3.241534 -0.101421 0.051926 51 1 0 4.767109 1.054830 -0.864009 52 1 0 5.366170 -0.458455 2.682620 53 1 0 4.967749 -1.400797 0.141205 54 1 0 2.959138 -0.631382 -0.855741 55 1 0 3.631511 1.254099 2.651942 56 8 0 4.119580 2.067373 0.811822 57 8 0 5.371472 2.229207 2.719518 58 1 0 6.207278 2.224581 2.217859 59 8 0 6.405856 0.364977 1.064978 60 1 0 7.018640 -0.378642 1.168943 61 8 0 3.676267 -1.933076 1.602369 62 1 0 2.964811 -1.491452 2.101548 63 6 0 2.969277 1.981312 -1.376676 64 8 0 2.176826 3.013964 -1.098676 65 8 0 3.056705 1.580008 -2.521546 66 6 0 1.760331 3.406668 0.226729 67 1 0 0.758791 3.820263 0.094735 68 1 0 1.722318 2.556040 0.902956 69 1 0 2.441578 4.164185 0.617605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1588872 0.0561227 0.0552874 Leave Link 202 at Wed Mar 26 17:03:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5342.0482490636 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:03:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.08D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 601 616 616 617 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:03:34 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:03:35 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.002952 -0.001765 0.001153 Rot= 1.000000 -0.000313 0.000444 -0.000194 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10621929042 Leave Link 401 at Wed Mar 26 17:03:38 2014, MaxMem= 1048576000 cpu: 28.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.15537017614 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.15537017614 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-03 BMatP= 5.59D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.331 Goal= None Shift= 0.000 GapD= 1.331 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.97D-04 MaxDP=1.49D-02 OVMax= 1.65D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.97D-04 CP: 1.00D+00 E= -2172.16580483390 Delta-E= -0.010434657754 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16580483390 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-05 BMatP= 5.59D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.665D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.663D-01 0.107D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=1.45D-03 DE=-1.04D-02 OVMax= 2.30D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.84D-05 CP: 1.00D+00 1.07D+00 E= -2172.16587521636 Delta-E= -0.000070382466 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16587521636 IErMin= 3 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 9.28D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.445D-01 0.584D+00 0.461D+00 Coeff-En: 0.000D+00 0.136D+00 0.864D+00 Coeff: -0.444D-01 0.583D+00 0.462D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.30D-03 DE=-7.04D-05 OVMax= 1.95D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.08D+00 4.84D-01 E= -2172.16593701395 Delta-E= -0.000061797587 Rises=F Damp=F DIIS: error= 9.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16593701395 IErMin= 4 ErrMin= 9.90D-05 ErrMax= 9.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 9.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.180D+00 0.289D+00 0.546D+00 Coeff: -0.153D-01 0.180D+00 0.289D+00 0.546D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=6.74D-04 DE=-6.18D-05 OVMax= 9.20D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16588875216 Delta-E= 0.000048261790 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16588875216 IErMin= 1 ErrMin= 6.08D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 6.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=6.74D-04 DE= 4.83D-05 OVMax= 7.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 E= -2172.16588901934 Delta-E= -0.000000267180 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16588901934 IErMin= 1 ErrMin= 6.08D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-06 BMatP= 6.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D+00 0.480D+00 Coeff: 0.520D+00 0.480D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=6.15D-04 DE=-2.67D-07 OVMax= 7.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.41D-06 CP: 1.00D+00 9.65D-01 E= -2172.16589312281 Delta-E= -0.000004103470 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16589312281 IErMin= 3 ErrMin= 4.11D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 6.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-01 0.350D+00 0.624D+00 Coeff: 0.254D-01 0.350D+00 0.624D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=2.35D-04 DE=-4.10D-06 OVMax= 3.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 9.84D-01 6.49D-01 E= -2172.16589476462 Delta-E= -0.000001641806 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16589476462 IErMin= 4 ErrMin= 6.05D-06 ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-02 0.204D+00 0.400D+00 0.400D+00 Coeff: -0.492D-02 0.204D+00 0.400D+00 0.400D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=3.67D-05 DE=-1.64D-06 OVMax= 4.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 9.86D-01 6.63D-01 4.37D-01 E= -2172.16589490669 Delta-E= -0.000000142070 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16589490669 IErMin= 5 ErrMin= 7.13D-07 ErrMax= 7.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.988D-01 0.195D+00 0.206D+00 0.504D+00 Coeff: -0.304D-02 0.988D-01 0.195D+00 0.206D+00 0.504D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=4.55D-06 DE=-1.42D-07 OVMax= 9.66D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 9.86D-01 6.63D-01 4.37D-01 7.83D-01 E= -2172.16589490782 Delta-E= -0.000000001132 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16589490782 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.280D-01 0.552D-01 0.614D-01 0.277D+00 0.580D+00 Coeff: -0.101D-02 0.280D-01 0.552D-01 0.614D-01 0.277D+00 0.580D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.84D-06 DE=-1.13D-09 OVMax= 4.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 9.86D-01 6.63D-01 4.35D-01 8.19D-01 CP: 7.85D-01 E= -2172.16589490807 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16589490807 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-04-0.464D-03-0.883D-03 0.119D-02 0.884D-01 0.395D+00 Coeff-Com: 0.517D+00 Coeff: -0.863D-04-0.464D-03-0.883D-03 0.119D-02 0.884D-01 0.395D+00 Coeff: 0.517D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=9.29D-07 DE=-2.56D-10 OVMax= 1.64D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.34D-09 CP: 1.00D+00 9.86D-01 6.63D-01 4.37D-01 8.38D-01 CP: 8.47D-01 6.40D-01 E= -2172.16589490824 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16589490824 IErMin= 8 ErrMin= 3.22D-08 ErrMax= 3.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 6.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-04-0.326D-02-0.640D-02-0.592D-02 0.180D-01 0.154D+00 Coeff-Com: 0.274D+00 0.569D+00 Coeff: 0.603D-04-0.326D-02-0.640D-02-0.592D-02 0.180D-01 0.154D+00 Coeff: 0.274D+00 0.569D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=2.15D-07 DE=-1.68D-10 OVMax= 3.16D-07 SCF Done: E(RB3LYP) = -2172.16589491 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0087 KE= 2.153518238769D+03 PE=-1.577043027251D+04 EE= 6.102697889771D+03 Leave Link 502 at Wed Mar 26 17:06:03 2014, MaxMem= 1048576000 cpu: 1152.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:06:03 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:06:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:06:47 2014, MaxMem= 1048576000 cpu: 348.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.48410656D+00-1.69335170D+00-8.52174623D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058840 -0.000539534 -0.000200175 2 6 0.000339444 -0.000108902 0.000520454 3 6 -0.000141493 -0.000177643 -0.000111308 4 6 0.000090075 0.000110067 -0.000298193 5 6 0.000006914 -0.000118379 -0.000017295 6 1 -0.000075514 -0.000047902 -0.000133770 7 1 -0.000012140 -0.000023505 0.000101474 8 1 0.000028397 0.000086188 0.000083096 9 1 0.000112845 -0.000086135 -0.000354795 10 8 -0.000586899 0.000661333 -0.000356785 11 8 0.000670838 0.000787452 -0.000075165 12 8 0.000051914 -0.000224824 0.000042777 13 1 0.000266998 0.000150958 0.000259389 14 8 0.000016714 0.000046402 0.000305557 15 1 -0.000048822 0.000050592 -0.000139907 16 6 0.000251784 0.000756718 -0.000239440 17 8 0.000044243 -0.000646350 0.000347301 18 8 -0.000189878 0.000036093 0.000189477 19 6 0.000128967 -0.000104757 -0.000165461 20 1 -0.000148825 -0.000131897 0.000141229 21 1 -0.000126160 -0.000094934 -0.000023349 22 1 -0.000171733 0.000032868 -0.000162911 23 6 0.000048127 0.000072850 -0.000557174 24 6 -0.000693889 0.000171400 -0.001854434 25 6 0.000033663 -0.000123681 0.000046461 26 6 0.000209989 -0.000509695 -0.000126171 27 6 -0.000302033 0.000102508 0.000248812 28 1 -0.000036593 -0.000222271 0.000136697 29 1 -0.000124340 -0.000037285 0.000034889 30 1 0.000031008 -0.000136874 0.000024309 31 1 0.000049781 -0.000037471 -0.000178669 32 1 0.000125723 0.000484148 0.000108848 33 8 -0.001211002 -0.000324188 0.000942284 34 8 0.000958884 0.000154987 0.000990921 35 8 0.000348803 0.000475453 0.000335283 36 1 -0.000161032 -0.000241035 -0.000225698 37 8 0.000131850 0.000084151 0.000202186 38 1 -0.000090087 -0.000052989 0.000078135 39 6 0.000523406 0.001742574 0.002068633 40 8 -0.000463148 -0.000879712 -0.001502870 41 8 -0.000149709 -0.000940834 -0.000364534 42 6 -0.000086588 0.000155600 0.000606031 43 1 0.000232368 0.000223869 -0.000022032 44 1 0.000209745 -0.000012122 -0.000204411 45 1 -0.000146695 -0.000059147 -0.000164712 46 6 -0.000735263 -0.000494783 0.000557301 47 6 0.000623724 -0.000179678 0.000890335 48 6 -0.000045050 0.000040020 -0.000291899 49 6 0.000110331 -0.000101059 0.000512905 50 6 0.000098700 0.000953224 -0.000888118 51 1 0.000211765 -0.000063906 -0.000192168 52 1 0.000018080 -0.000040289 0.000145950 53 1 0.000189447 0.000117794 -0.000214301 54 1 -0.000006969 -0.000151984 0.000127935 55 1 -0.000240372 0.000068806 -0.000167609 56 8 0.000054225 0.000035458 -0.000365997 57 8 -0.000228556 -0.000168910 -0.000249837 58 1 0.000010483 0.000031776 0.000048163 59 8 -0.000195545 -0.000130180 -0.000011944 60 1 0.000004364 0.000015598 -0.000014528 61 8 0.000208628 -0.000268219 0.000008986 62 1 -0.000080795 0.000152088 0.000138775 63 6 0.001393848 -0.000108702 -0.000728294 64 8 -0.000590928 0.000440289 0.000248045 65 8 -0.000482420 -0.000035099 0.000392750 66 6 -0.000141227 -0.000473694 -0.000181423 67 1 0.000000372 0.000206119 -0.000236671 68 1 -0.000148318 -0.000384654 0.000040139 69 1 0.000084412 0.000035840 0.000096523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068633 RMS 0.000422637 Leave Link 716 at Wed Mar 26 17:06:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746323 RMS 0.000320834 Search for a local minimum. Step number 26 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32083D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -6.06D-05 DEPred=-1.17D-04 R= 5.19D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.1166D+00 7.4902D-01 Trust test= 5.19D-01 RLast= 2.50D-01 DXMaxT set to 7.49D-01 ITU= 1 1 1 0 1 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 ITU= 0 0 -1 0 1 0 Eigenvalues --- 0.00054 0.00233 0.00360 0.00523 0.00605 Eigenvalues --- 0.00740 0.00758 0.00892 0.00978 0.01031 Eigenvalues --- 0.01102 0.01154 0.01199 0.01315 0.01379 Eigenvalues --- 0.01450 0.01466 0.01541 0.01558 0.01571 Eigenvalues --- 0.01583 0.01616 0.01733 0.01807 0.02054 Eigenvalues --- 0.02085 0.02219 0.02431 0.02737 0.02793 Eigenvalues --- 0.03076 0.03175 0.03419 0.03704 0.03922 Eigenvalues --- 0.04094 0.04246 0.04397 0.04476 0.04538 Eigenvalues --- 0.04786 0.04849 0.04995 0.05075 0.05088 Eigenvalues --- 0.05131 0.05182 0.05333 0.05436 0.05610 Eigenvalues --- 0.05728 0.05787 0.06001 0.06156 0.06404 Eigenvalues --- 0.06546 0.06652 0.06712 0.06765 0.06921 Eigenvalues --- 0.07114 0.07130 0.07233 0.07479 0.07609 Eigenvalues --- 0.07781 0.07982 0.08558 0.09014 0.09536 Eigenvalues --- 0.09782 0.09896 0.10067 0.10130 0.10228 Eigenvalues --- 0.10748 0.10779 0.10790 0.10968 0.11550 Eigenvalues --- 0.12998 0.13653 0.14362 0.14677 0.15435 Eigenvalues --- 0.15804 0.15883 0.15898 0.15989 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16007 0.16019 Eigenvalues --- 0.16024 0.16044 0.16048 0.16107 0.16173 Eigenvalues --- 0.16374 0.16572 0.17479 0.17978 0.18361 Eigenvalues --- 0.18443 0.18867 0.19186 0.19612 0.19912 Eigenvalues --- 0.20082 0.20182 0.20821 0.20919 0.22652 Eigenvalues --- 0.23704 0.24183 0.24769 0.24948 0.25040 Eigenvalues --- 0.25092 0.25404 0.25647 0.25711 0.26454 Eigenvalues --- 0.26862 0.27123 0.27394 0.27674 0.27803 Eigenvalues --- 0.28163 0.28368 0.28811 0.29364 0.29610 Eigenvalues --- 0.30160 0.30332 0.30429 0.30507 0.30550 Eigenvalues --- 0.30667 0.30782 0.30869 0.30925 0.30959 Eigenvalues --- 0.31052 0.31153 0.31240 0.31270 0.31490 Eigenvalues --- 0.31558 0.31593 0.31694 0.31748 0.31784 Eigenvalues --- 0.31828 0.31873 0.31955 0.32581 0.32728 Eigenvalues --- 0.33394 0.34176 0.37899 0.38765 0.39435 Eigenvalues --- 0.39901 0.40691 0.40803 0.40877 0.41252 Eigenvalues --- 0.41297 0.41889 0.42065 0.42553 0.42750 Eigenvalues --- 0.42999 0.43108 0.43556 0.44064 0.44403 Eigenvalues --- 0.45811 0.46048 0.46695 0.49944 0.52973 Eigenvalues --- 0.53460 0.53552 0.53587 0.53749 0.53825 Eigenvalues --- 0.53887 0.54269 0.54409 0.56769 0.63690 Eigenvalues --- 0.65657 0.76268 0.86838 0.88199 0.89194 Eigenvalues --- 0.94606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.79055403D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.88D-05 SmlDif= 1.00D-05 RMS Error= 0.7581248703D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63741 0.90195 -0.79176 -0.03383 0.28622 Iteration 1 RMS(Cart)= 0.02619081 RMS(Int)= 0.00010488 Iteration 2 RMS(Cart)= 0.00025552 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000551 ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 7.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53278 0.00015 0.00018 -0.00013 0.00004 2.53282 R2 2.61380 0.00018 0.00013 -0.00029 -0.00016 2.61364 R3 2.84865 0.00028 0.00018 -0.00070 -0.00052 2.84813 R4 2.89654 -0.00020 -0.00049 0.00001 -0.00048 2.89606 R5 2.05941 0.00034 -0.00008 0.00036 0.00029 2.05970 R6 2.69022 0.00063 0.00007 0.00064 0.00072 2.69093 R7 2.67800 0.00006 0.00065 -0.00068 -0.00003 2.67797 R8 2.89261 -0.00020 -0.00009 0.00005 -0.00003 2.89258 R9 2.08161 0.00009 0.00005 -0.00008 -0.00002 2.08159 R10 2.66775 0.00014 0.00038 -0.00024 0.00014 2.66789 R11 2.83079 -0.00004 0.00019 -0.00029 -0.00010 2.83069 R12 2.08692 0.00003 -0.00001 0.00001 -0.00001 2.08691 R13 2.68226 0.00016 0.00034 -0.00023 0.00011 2.68237 R14 2.04689 0.00006 0.00004 0.00001 0.00005 2.04694 R15 2.69408 -0.00011 -0.00014 -0.00013 -0.00027 2.69381 R16 1.84599 -0.00017 -0.00036 0.00063 0.00026 1.84625 R17 1.83686 0.00004 0.00000 0.00005 0.00005 1.83691 R18 2.54904 0.00073 0.00001 0.00064 0.00065 2.54969 R19 2.28791 0.00027 0.00014 -0.00005 0.00009 2.28801 R20 2.71709 0.00004 0.00007 -0.00037 -0.00029 2.71680 R21 2.06354 -0.00009 0.00014 -0.00008 0.00005 2.06360 R22 2.06396 0.00013 0.00005 0.00004 0.00009 2.06405 R23 2.06365 0.00016 0.00001 0.00028 0.00029 2.06394 R24 2.91655 -0.00045 -0.00033 0.00067 0.00033 2.91688 R25 2.07144 0.00009 0.00026 -0.00032 -0.00007 2.07137 R26 2.69380 -0.00043 0.00133 -0.00380 -0.00248 2.69132 R27 2.91535 -0.00013 -0.00044 0.00017 -0.00027 2.91509 R28 2.91435 0.00014 -0.00093 0.00175 0.00082 2.91517 R29 2.06997 0.00020 0.00028 -0.00002 0.00025 2.07023 R30 2.68397 -0.00084 -0.00086 -0.00041 -0.00128 2.68269 R31 2.67614 0.00109 0.00135 -0.00046 0.00089 2.67703 R32 2.94560 0.00009 -0.00056 0.00162 0.00107 2.94667 R33 2.07577 0.00004 -0.00006 0.00008 0.00002 2.07579 R34 2.68725 -0.00004 -0.00018 -0.00003 -0.00021 2.68704 R35 2.93056 0.00049 0.00128 -0.00124 0.00005 2.93061 R36 2.06720 0.00011 0.00017 -0.00012 0.00005 2.06725 R37 2.66722 0.00016 0.00015 0.00018 0.00032 2.66754 R38 2.07142 0.00010 0.00005 0.00004 0.00009 2.07151 R39 2.72673 0.00036 -0.00034 0.00188 0.00154 2.72827 R40 1.85125 -0.00025 -0.00005 -0.00022 -0.00028 1.85098 R41 1.84242 0.00001 0.00011 -0.00012 -0.00001 1.84241 R42 2.51696 0.00110 0.00014 0.00088 0.00102 2.51798 R43 2.29966 -0.00064 -0.00001 -0.00044 -0.00046 2.29920 R44 2.72757 -0.00008 -0.00043 0.00072 0.00028 2.72786 R45 2.05963 0.00013 0.00018 -0.00010 0.00008 2.05972 R46 2.06188 0.00003 0.00012 -0.00011 0.00001 2.06189 R47 2.06802 0.00008 0.00004 -0.00005 -0.00001 2.06801 R48 2.90464 -0.00090 -0.00072 -0.00064 -0.00136 2.90328 R49 2.07659 0.00029 0.00021 0.00030 0.00051 2.07710 R50 2.67862 -0.00002 0.00006 -0.00009 -0.00003 2.67860 R51 2.91028 0.00004 -0.00027 0.00074 0.00046 2.91074 R52 2.91012 -0.00006 -0.00004 0.00044 0.00040 2.91052 R53 2.07046 0.00009 0.00013 -0.00020 -0.00006 2.07039 R54 2.71122 0.00040 0.00055 0.00033 0.00087 2.71210 R55 2.61815 -0.00032 -0.00047 0.00006 -0.00041 2.61775 R56 2.93591 -0.00030 -0.00011 -0.00049 -0.00060 2.93530 R57 2.07366 0.00015 0.00020 -0.00006 0.00014 2.07380 R58 2.70496 -0.00017 -0.00032 0.00032 0.00000 2.70495 R59 2.91679 0.00051 0.00062 -0.00068 -0.00006 2.91674 R60 2.06679 0.00020 0.00017 0.00005 0.00023 2.06702 R61 2.69843 0.00010 0.00011 -0.00012 -0.00001 2.69842 R62 2.05665 -0.00003 0.00005 -0.00033 -0.00028 2.05637 R63 1.84213 -0.00001 -0.00005 0.00018 0.00013 1.84226 R64 1.83146 -0.00001 -0.00001 0.00003 0.00002 1.83148 R65 1.84225 0.00019 -0.00004 0.00055 0.00052 1.84276 R66 2.51528 0.00034 0.00053 -0.00053 0.00000 2.51527 R67 2.29850 -0.00039 -0.00026 0.00017 -0.00009 2.29840 R68 2.72827 -0.00035 -0.00038 0.00040 0.00002 2.72829 R69 2.06280 0.00011 0.00016 -0.00015 0.00001 2.06282 R70 2.05477 0.00033 0.00025 0.00003 0.00027 2.05504 R71 2.06207 0.00011 0.00022 -0.00021 0.00001 2.06208 A1 2.16420 -0.00033 -0.00060 0.00051 -0.00008 2.16411 A2 2.09949 -0.00114 -0.00061 0.00001 -0.00061 2.09889 A3 2.01763 0.00146 0.00119 -0.00055 0.00064 2.01827 A4 1.94845 0.00026 0.00095 -0.00078 0.00017 1.94862 A5 1.95919 -0.00009 -0.00066 0.00113 0.00048 1.95967 A6 1.87517 -0.00073 -0.00134 0.00031 -0.00104 1.87413 A7 1.82807 -0.00020 -0.00015 -0.00096 -0.00111 1.82695 A8 1.92258 -0.00020 -0.00021 -0.00026 -0.00046 1.92212 A9 1.93115 0.00100 0.00150 0.00052 0.00202 1.93317 A10 1.92006 0.00009 -0.00085 0.00077 -0.00007 1.91999 A11 1.86693 -0.00008 0.00021 -0.00002 0.00019 1.86712 A12 1.97343 0.00014 0.00016 -0.00029 -0.00013 1.97330 A13 1.87612 0.00004 0.00057 -0.00014 0.00042 1.87654 A14 1.88409 -0.00034 -0.00013 -0.00087 -0.00101 1.88308 A15 1.94113 0.00016 0.00005 0.00059 0.00064 1.94177 A16 1.91317 -0.00009 0.00004 0.00051 0.00056 1.91373 A17 1.87234 0.00002 0.00010 -0.00047 -0.00037 1.87197 A18 1.93878 0.00014 0.00051 -0.00028 0.00023 1.93900 A19 1.91699 0.00009 0.00011 -0.00068 -0.00057 1.91642 A20 1.90612 -0.00011 -0.00056 0.00090 0.00034 1.90646 A21 1.91625 -0.00005 -0.00019 -0.00002 -0.00021 1.91604 A22 2.12566 0.00032 0.00056 -0.00053 0.00003 2.12570 A23 2.07203 -0.00005 0.00019 -0.00009 0.00009 2.07212 A24 2.08536 -0.00027 -0.00077 0.00065 -0.00012 2.08524 A25 2.05502 -0.00004 -0.00097 0.00076 -0.00019 2.05483 A26 2.07682 -0.00079 -0.00061 -0.00020 -0.00081 2.07601 A27 1.90324 0.00058 -0.00001 0.00086 0.00085 1.90410 A28 1.84659 -0.00003 0.00029 -0.00057 -0.00028 1.84631 A29 2.10973 0.00175 0.00119 -0.00177 -0.00059 2.10914 A30 2.09602 -0.00084 -0.00013 0.00017 0.00002 2.09604 A31 2.07649 -0.00090 -0.00083 0.00091 0.00006 2.07655 A32 2.18333 0.00146 -0.00015 -0.00054 -0.00069 2.18264 A33 1.95872 -0.00006 -0.00035 0.00033 -0.00001 1.95871 A34 1.82818 -0.00014 -0.00063 0.00101 0.00038 1.82856 A35 1.93202 -0.00007 0.00021 -0.00072 -0.00051 1.93151 A36 1.90984 0.00002 0.00017 -0.00014 0.00003 1.90987 A37 1.91755 0.00026 0.00055 -0.00043 0.00013 1.91768 A38 1.91545 -0.00003 0.00000 0.00000 0.00000 1.91545 A39 1.85798 0.00012 -0.00050 0.00085 0.00035 1.85834 A40 1.93165 -0.00001 0.00124 -0.00354 -0.00231 1.92934 A41 1.99361 -0.00069 0.00153 -0.00234 -0.00081 1.99279 A42 1.91201 -0.00008 -0.00031 0.00099 0.00067 1.91269 A43 1.92827 0.00034 -0.00032 0.00235 0.00202 1.93030 A44 1.84047 0.00034 -0.00167 0.00178 0.00012 1.84059 A45 1.89839 0.00039 0.00121 -0.00038 0.00083 1.89921 A46 1.97488 0.00009 -0.00093 0.00308 0.00213 1.97701 A47 1.99236 -0.00062 -0.00107 -0.00104 -0.00211 1.99024 A48 1.90456 -0.00037 0.00016 -0.00153 -0.00136 1.90320 A49 1.81838 -0.00008 -0.00098 0.00151 0.00053 1.81892 A50 1.86757 0.00057 0.00164 -0.00184 -0.00019 1.86737 A51 1.94574 0.00007 -0.00073 0.00287 0.00217 1.94790 A52 1.87782 0.00011 0.00065 -0.00098 -0.00033 1.87750 A53 1.96094 -0.00025 -0.00140 0.00181 0.00039 1.96133 A54 1.86064 -0.00014 -0.00058 -0.00021 -0.00080 1.85985 A55 1.88151 0.00015 0.00171 -0.00298 -0.00127 1.88024 A56 1.93509 0.00006 0.00037 -0.00057 -0.00020 1.93488 A57 1.95245 -0.00036 0.00016 0.00013 0.00032 1.95277 A58 1.83851 0.00012 0.00099 -0.00200 -0.00102 1.83749 A59 1.96261 -0.00009 -0.00202 0.00270 0.00067 1.96327 A60 1.90321 0.00010 0.00016 0.00055 0.00071 1.90392 A61 1.92966 0.00031 -0.00020 0.00000 -0.00022 1.92944 A62 1.87260 -0.00007 0.00108 -0.00159 -0.00051 1.87209 A63 1.94706 -0.00061 0.00128 -0.00311 -0.00183 1.94523 A64 1.85319 0.00045 0.00014 -0.00098 -0.00085 1.85234 A65 1.92718 0.00012 -0.00027 0.00185 0.00159 1.92877 A66 1.87534 0.00013 0.00005 0.00021 0.00029 1.87563 A67 1.93843 -0.00014 -0.00094 0.00133 0.00039 1.93882 A68 1.91996 0.00008 -0.00024 0.00058 0.00034 1.92031 A69 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-1.69338 D160 0.39287 -0.00003 -0.00218 -0.00332 -0.00550 0.38736 D161 2.41840 -0.00005 -0.00237 -0.00158 -0.00396 2.41445 D162 2.74991 0.00004 -0.00058 0.00156 0.00098 2.75089 D163 -1.38888 -0.00003 -0.00072 0.00115 0.00043 -1.38845 D164 0.72067 0.00000 -0.00057 0.00086 0.00029 0.72096 D165 -1.49496 0.00029 0.00547 0.00067 0.00614 -1.48883 D166 0.58917 0.00003 0.00357 0.00267 0.00624 0.59541 D167 2.68467 0.00011 0.00458 0.00234 0.00692 2.69159 D168 2.72279 0.00029 0.00548 0.00225 0.00773 2.73052 D169 -1.47626 0.00003 0.00358 0.00426 0.00784 -1.46842 D170 0.61924 0.00011 0.00459 0.00392 0.00851 0.62775 D171 0.70307 0.00016 0.00528 0.00140 0.00668 0.70975 D172 2.78720 -0.00010 0.00338 0.00341 0.00679 2.79399 D173 -1.40048 -0.00002 0.00439 0.00307 0.00746 -1.39302 D174 1.28533 -0.00005 -0.00339 0.00501 0.00162 1.28695 D175 -0.90243 -0.00006 -0.00302 0.00508 0.00205 -0.90038 D176 -2.95650 -0.00003 -0.00343 0.00564 0.00221 -2.95430 D177 -0.27426 -0.00085 -0.00425 -0.01711 -0.02137 -0.29564 D178 2.89787 -0.00131 0.00165 -0.01711 -0.01545 2.88242 D179 -2.57504 -0.00031 -0.00372 0.00240 -0.00132 -2.57635 D180 -0.50008 -0.00039 -0.00379 0.00216 -0.00163 -0.50171 D181 1.63283 -0.00022 -0.00351 0.00231 -0.00121 1.63163 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.102715 0.001800 NO RMS Displacement 0.026261 0.001200 NO Predicted change in Energy=-9.776587D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:06:47 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.831058 -0.391441 0.984584 2 6 0 -3.226887 0.413061 -0.613246 3 6 0 -3.354297 1.778593 0.070666 4 6 0 -3.473542 1.596399 1.585786 5 6 0 -4.490574 0.538821 1.887425 6 1 0 -4.294612 2.229517 -0.284087 7 1 0 -2.482811 1.279323 1.956590 8 1 0 -4.979411 0.529689 2.854000 9 1 0 -3.254073 0.503122 -1.699124 10 8 0 -4.311669 -0.453073 -0.295784 11 8 0 -1.994800 -0.153244 -0.201546 12 8 0 -2.253767 2.626937 -0.178904 13 1 0 -1.857079 2.390937 -1.039987 14 8 0 -3.857608 2.808149 2.217440 15 1 0 -3.206273 3.471885 1.934413 16 6 0 -5.901475 -1.403384 1.303522 17 8 0 -6.089839 -2.482645 0.516020 18 8 0 -6.646233 -1.224274 2.241177 19 6 0 -5.081373 -3.087496 -0.311045 20 1 0 -4.086535 -3.019243 0.134065 21 1 0 -5.374873 -4.136938 -0.385433 22 1 0 -5.075338 -2.634662 -1.304919 23 6 0 -0.131454 -0.445663 -1.772075 24 6 0 0.834085 -0.325867 0.450118 25 6 0 0.587502 -1.848586 0.466309 26 6 0 -0.801420 -2.211843 -0.142294 27 6 0 -1.342655 -1.085389 -1.060543 28 1 0 0.439471 -1.269668 -2.215413 29 1 0 0.562705 -2.169385 1.516590 30 1 0 -0.627305 -3.109805 -0.742344 31 1 0 -2.051997 -1.500648 -1.785828 32 1 0 0.131338 0.153251 1.140589 33 8 0 0.685467 0.252785 -0.837670 34 8 0 2.110273 0.057066 0.931295 35 8 0 1.578773 -2.565204 -0.258742 36 1 0 2.375144 -2.612946 0.309521 37 8 0 -1.752947 -2.546034 0.845394 38 1 0 -2.175533 -1.706163 1.103434 39 6 0 -0.507374 0.594403 -2.847507 40 8 0 0.019365 0.498705 -4.067686 41 8 0 -1.305144 1.486670 -2.629005 42 6 0 1.155378 -0.337190 -4.375105 43 1 0 1.413632 -0.079188 -5.402110 44 1 0 1.990106 -0.095155 -3.715442 45 1 0 0.892357 -1.398376 -4.327159 46 6 0 3.834300 1.256347 -0.334839 47 6 0 4.517530 1.411010 2.003077 48 6 0 5.185679 0.052618 1.719358 49 6 0 4.312181 -0.892773 0.849896 50 6 0 3.246284 -0.108213 0.055774 51 1 0 4.766290 1.041251 -0.876386 52 1 0 5.377443 -0.437253 2.682454 53 1 0 4.980168 -1.396476 0.145260 54 1 0 2.958651 -0.647538 -0.844524 55 1 0 3.635553 1.269968 2.637563 56 8 0 4.120230 2.068762 0.790948 57 8 0 5.372689 2.251207 2.697121 58 1 0 6.209925 2.241807 2.197783 59 8 0 6.412236 0.376758 1.056488 60 1 0 7.027812 -0.363893 1.165139 61 8 0 3.696041 -1.930086 1.613685 62 1 0 2.982566 -1.489150 2.111121 63 6 0 2.965118 1.956426 -1.396410 64 8 0 2.163659 2.984503 -1.127428 65 8 0 3.063038 1.551328 -2.539040 66 6 0 1.722140 3.366894 0.192893 67 1 0 0.722028 3.778643 0.045173 68 1 0 1.674046 2.511172 0.862250 69 1 0 2.393921 4.123592 0.601365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1598584 0.0560874 0.0552880 Leave Link 202 at Wed Mar 26 17:06:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5345.3930897849 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:06:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.12D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 594 595 601 601 601 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:06:49 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:06:49 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.001051 0.001843 -0.000992 Rot= 1.000000 0.000055 0.000226 0.000235 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10577025224 Leave Link 401 at Wed Mar 26 17:06:53 2014, MaxMem= 1048576000 cpu: 28.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16367896705 DIIS: error= 5.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16367896705 IErMin= 1 ErrMin= 5.74D-04 ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=9.88D-05 MaxDP=5.98D-03 OVMax= 6.66D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.88D-05 CP: 1.00D+00 E= -2172.16596571853 Delta-E= -0.002286751487 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16596571853 IErMin= 2 ErrMin= 9.35D-05 ErrMax= 9.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 1.26D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.105D+01 Coeff: -0.523D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=1.17D-03 DE=-2.29D-03 OVMax= 1.46D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.05D-05 CP: 1.00D+00 1.05D+00 E= -2172.16595773585 Delta-E= 0.000007982681 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16596571853 IErMin= 2 ErrMin= 9.35D-05 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 2.84D-05 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: -0.483D-01 0.652D+00 0.396D+00 Coeff-En: 0.000D+00 0.564D+00 0.436D+00 Coeff: -0.212D-01 0.603D+00 0.419D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=9.51D-04 DE= 7.98D-06 OVMax= 1.32D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.77D-06 CP: 1.00D+00 1.07D+00 4.07D-01 E= -2172.16599854996 Delta-E= -0.000040814110 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16599854996 IErMin= 4 ErrMin= 5.27D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-06 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.204D+00 0.245D+00 0.569D+00 Coeff: -0.177D-01 0.204D+00 0.245D+00 0.569D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=3.55D-04 DE=-4.08D-05 OVMax= 4.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16596716866 Delta-E= 0.000031381303 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16596716866 IErMin= 1 ErrMin= 6.29D-05 ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 5.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=3.55D-04 DE= 3.14D-05 OVMax= 4.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 E= -2172.16597012025 Delta-E= -0.000002951590 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16597012025 IErMin= 2 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 5.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D+00 0.618D+00 Coeff: 0.382D+00 0.618D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=4.48D-04 DE=-2.95D-06 OVMax= 5.79D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.68D-06 CP: 1.00D+00 9.83D-01 E= -2172.16597024600 Delta-E= -0.000000125754 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16597024600 IErMin= 2 ErrMin= 4.33D-05 ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 3.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-02 0.494D+00 0.502D+00 Coeff: 0.451D-02 0.494D+00 0.502D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=2.50D-04 DE=-1.26D-07 OVMax= 3.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.43D-07 CP: 1.00D+00 9.99D-01 5.32D-01 E= -2172.16597243476 Delta-E= -0.000002188753 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16597243476 IErMin= 4 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-08 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.300D+00 0.318D+00 0.387D+00 Coeff: -0.543D-02 0.300D+00 0.318D+00 0.387D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=2.23D-05 DE=-2.19D-06 OVMax= 3.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.00D+00 5.29D-01 4.34D-01 E= -2172.16597249703 Delta-E= -0.000000062279 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16597249703 IErMin= 5 ErrMin= 4.99D-07 ErrMax= 4.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-10 BMatP= 7.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.136D+00 0.145D+00 0.191D+00 0.530D+00 Coeff: -0.278D-02 0.136D+00 0.145D+00 0.191D+00 0.530D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=4.12D-06 DE=-6.23D-08 OVMax= 1.20D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 1.00D+00 1.00D+00 5.27D-01 4.33D-01 8.32D-01 E= -2172.16597249760 Delta-E= -0.000000000568 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16597249760 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 8.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-03 0.307D-01 0.325D-01 0.490D-01 0.318D+00 0.571D+00 Coeff: -0.735D-03 0.307D-01 0.325D-01 0.490D-01 0.318D+00 0.571D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.87D-06 DE=-5.68D-10 OVMax= 5.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.00D+00 5.27D-01 4.35D-01 8.85D-01 CP: 7.27D-01 E= -2172.16597249803 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16597249803 IErMin= 7 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-04-0.188D-02-0.200D-02 0.130D-02 0.121D+00 0.372D+00 Coeff-Com: 0.510D+00 Coeff: -0.377D-04-0.188D-02-0.200D-02 0.130D-02 0.121D+00 0.372D+00 Coeff: 0.510D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.41D-09 MaxDP=5.74D-07 DE=-4.26D-10 OVMax= 1.28D-06 SCF Done: E(RB3LYP) = -2172.16597250 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0087 KE= 2.153515957260D+03 PE=-1.577706870946D+04 EE= 6.105993689921D+03 Leave Link 502 at Wed Mar 26 17:09:05 2014, MaxMem= 1048576000 cpu: 1057.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:09:06 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:09:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:09:49 2014, MaxMem= 1048576000 cpu: 346.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.47057611D+00-1.71068511D+00-8.23235626D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285039 -0.000551768 0.000137769 2 6 0.000108048 -0.000180060 0.000072517 3 6 -0.000218609 -0.000214883 0.000084574 4 6 0.000046134 0.000104248 -0.000177524 5 6 -0.000015340 -0.000110120 -0.000028086 6 1 0.000002721 0.000019197 -0.000139518 7 1 0.000013034 -0.000026353 0.000092514 8 1 0.000057652 0.000083910 0.000085264 9 1 0.000051487 -0.000055122 -0.000134083 10 8 -0.000252501 0.000367243 -0.000254245 11 8 0.000302193 0.000398721 0.000005936 12 8 0.000279716 -0.000079298 -0.000201153 13 1 -0.000084574 0.000080242 0.000166671 14 8 0.000014967 0.000020306 0.000185883 15 1 -0.000032983 0.000053439 -0.000065994 16 6 -0.000825980 0.001294987 -0.001016430 17 8 0.000207071 -0.000745450 0.000654285 18 8 0.000246595 -0.000307115 0.000368413 19 6 0.000115964 0.000131976 -0.000143134 20 1 -0.000024337 -0.000070474 0.000087312 21 1 -0.000042080 -0.000070310 -0.000046376 22 1 -0.000121454 0.000036690 -0.000088874 23 6 0.000130320 -0.000259772 -0.000670245 24 6 -0.000591977 -0.000070231 -0.001539599 25 6 -0.000213988 -0.000233988 0.000067603 26 6 0.000150515 -0.000365339 -0.000073470 27 6 -0.000183134 -0.000006274 0.000242397 28 1 -0.000001390 -0.000169134 -0.000096843 29 1 -0.000047755 0.000022835 0.000052844 30 1 -0.000046711 -0.000074343 -0.000014890 31 1 -0.000036964 -0.000016495 -0.000053200 32 1 0.000173647 0.000365997 0.000070601 33 8 -0.000643927 0.000094099 0.000860682 34 8 0.000722462 -0.000143856 0.000625562 35 8 0.000131920 0.000372869 0.000058081 36 1 -0.000026336 -0.000172692 -0.000128521 37 8 0.000152881 0.000114279 0.000146460 38 1 -0.000039384 -0.000047457 0.000018500 39 6 0.000462234 0.001316813 0.001327649 40 8 -0.000391012 -0.000794255 -0.000977457 41 8 -0.000104513 -0.000519881 -0.000078013 42 6 -0.000144260 0.000068603 0.000507022 43 1 0.000230924 0.000156031 -0.000023870 44 1 0.000150169 -0.000003359 -0.000260045 45 1 -0.000178626 -0.000092269 -0.000092022 46 6 -0.000575724 -0.000649792 0.000725565 47 6 0.000269818 -0.000226924 0.000807234 48 6 -0.000014764 0.000134864 -0.000227694 49 6 0.000034036 -0.000085406 0.000121874 50 6 0.000092126 0.000656764 -0.000436670 51 1 0.000032160 0.000000433 -0.000153999 52 1 0.000037883 0.000023077 0.000129750 53 1 0.000088326 0.000023696 -0.000123209 54 1 -0.000044297 -0.000274506 0.000095782 55 1 -0.000093215 0.000038094 -0.000098213 56 8 -0.000349823 0.000533752 -0.000557667 57 8 -0.000105959 -0.000225517 -0.000328593 58 1 -0.000049851 0.000103334 0.000019926 59 8 -0.000081982 -0.000077955 0.000088323 60 1 -0.000008493 0.000006278 -0.000001397 61 8 -0.000103321 -0.000069400 0.000047077 62 1 0.000130000 0.000066155 0.000197908 63 6 0.001896998 0.000666608 -0.000270782 64 8 -0.000717985 0.000272596 0.000148645 65 8 -0.000686744 -0.000274779 0.000220630 66 6 0.000300658 -0.000211662 -0.000189643 67 1 0.000013907 0.000073468 -0.000009245 68 1 0.000089414 -0.000264037 0.000121653 69 1 0.000078972 0.000038674 0.000057799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896998 RMS 0.000369227 Leave Link 716 at Wed Mar 26 17:09:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635693 RMS 0.000250546 Search for a local minimum. Step number 27 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25055D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -7.76D-05 DEPred=-9.78D-05 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.2597D+00 3.5283D-01 Trust test= 7.94D-01 RLast= 1.18D-01 DXMaxT set to 7.49D-01 ITU= 1 1 1 1 0 1 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 1 0 0 -1 0 1 0 Eigenvalues --- 0.00051 0.00254 0.00357 0.00468 0.00602 Eigenvalues --- 0.00735 0.00770 0.00916 0.01017 0.01088 Eigenvalues --- 0.01119 0.01145 0.01192 0.01320 0.01408 Eigenvalues --- 0.01450 0.01462 0.01541 0.01560 0.01567 Eigenvalues --- 0.01583 0.01640 0.01727 0.01812 0.02058 Eigenvalues --- 0.02193 0.02316 0.02655 0.02766 0.03063 Eigenvalues --- 0.03143 0.03285 0.03647 0.03767 0.03943 Eigenvalues --- 0.04099 0.04224 0.04396 0.04479 0.04533 Eigenvalues --- 0.04789 0.04871 0.04993 0.05072 0.05096 Eigenvalues --- 0.05146 0.05312 0.05339 0.05376 0.05497 Eigenvalues --- 0.05682 0.05749 0.05980 0.06153 0.06431 Eigenvalues --- 0.06526 0.06616 0.06713 0.06773 0.06945 Eigenvalues --- 0.07120 0.07183 0.07226 0.07477 0.07610 Eigenvalues --- 0.07799 0.07978 0.08535 0.09055 0.09536 Eigenvalues --- 0.09697 0.09903 0.10063 0.10149 0.10226 Eigenvalues --- 0.10757 0.10780 0.10800 0.10967 0.11535 Eigenvalues --- 0.12993 0.13603 0.14418 0.14692 0.15373 Eigenvalues --- 0.15679 0.15873 0.15902 0.15986 0.15997 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16017 Eigenvalues --- 0.16029 0.16040 0.16073 0.16101 0.16223 Eigenvalues --- 0.16323 0.16771 0.17546 0.17993 0.18356 Eigenvalues --- 0.18405 0.18874 0.19164 0.19889 0.19985 Eigenvalues --- 0.20166 0.20224 0.20841 0.21443 0.22615 Eigenvalues --- 0.23703 0.24232 0.24909 0.24943 0.25034 Eigenvalues --- 0.25104 0.25419 0.25660 0.25718 0.26398 Eigenvalues --- 0.26668 0.27228 0.27461 0.27666 0.27808 Eigenvalues --- 0.28070 0.28463 0.28850 0.29417 0.29772 Eigenvalues --- 0.30159 0.30330 0.30422 0.30489 0.30565 Eigenvalues --- 0.30660 0.30783 0.30871 0.30927 0.30968 Eigenvalues --- 0.31052 0.31155 0.31241 0.31326 0.31520 Eigenvalues --- 0.31574 0.31594 0.31700 0.31750 0.31820 Eigenvalues --- 0.31833 0.31869 0.32011 0.32577 0.32714 Eigenvalues --- 0.33392 0.34072 0.37867 0.38469 0.39440 Eigenvalues --- 0.40217 0.40663 0.40829 0.41105 0.41207 Eigenvalues --- 0.41300 0.41984 0.42139 0.42543 0.42748 Eigenvalues --- 0.43000 0.43220 0.43533 0.44063 0.44406 Eigenvalues --- 0.45952 0.46139 0.47968 0.49942 0.52978 Eigenvalues --- 0.53459 0.53580 0.53588 0.53747 0.53766 Eigenvalues --- 0.53889 0.54251 0.54407 0.57082 0.62275 Eigenvalues --- 0.65171 0.79280 0.86538 0.88341 0.89195 Eigenvalues --- 0.96863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.93878082D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.39D-05 SmlDif= 1.00D-05 RMS Error= 0.5924310731D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.87698 0.27262 -0.05894 -0.41015 0.31950 Iteration 1 RMS(Cart)= 0.03056433 RMS(Int)= 0.00019322 Iteration 2 RMS(Cart)= 0.00043716 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000673 ITry= 1 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 7.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53282 0.00013 0.00005 0.00008 0.00013 2.53295 R2 2.61364 0.00018 -0.00013 0.00003 -0.00010 2.61354 R3 2.84813 0.00010 0.00003 -0.00083 -0.00080 2.84733 R4 2.89606 -0.00016 -0.00011 -0.00096 -0.00106 2.89500 R5 2.05970 0.00013 0.00020 0.00004 0.00024 2.05994 R6 2.69093 0.00025 0.00024 0.00076 0.00100 2.69193 R7 2.67797 0.00014 -0.00022 0.00058 0.00036 2.67834 R8 2.89258 -0.00008 -0.00008 0.00012 0.00004 2.89262 R9 2.08159 0.00005 0.00007 0.00002 0.00009 2.08168 R10 2.66789 0.00015 -0.00014 0.00029 0.00015 2.66804 R11 2.83069 -0.00003 -0.00007 -0.00003 -0.00009 2.83059 R12 2.08691 0.00005 0.00008 0.00012 0.00021 2.08712 R13 2.68237 0.00012 -0.00007 0.00022 0.00014 2.68251 R14 2.04694 0.00005 0.00004 0.00013 0.00017 2.04711 R15 2.69381 -0.00015 0.00021 -0.00060 -0.00039 2.69342 R16 1.84625 -0.00020 0.00007 0.00011 0.00018 1.84643 R17 1.83691 0.00003 0.00000 0.00006 0.00006 1.83697 R18 2.54969 0.00029 0.00001 0.00123 0.00124 2.55093 R19 2.28801 0.00009 0.00008 0.00024 0.00031 2.28832 R20 2.71680 0.00005 -0.00003 -0.00019 -0.00022 2.71658 R21 2.06360 0.00001 0.00011 0.00000 0.00010 2.06370 R22 2.06405 0.00008 0.00004 0.00022 0.00026 2.06431 R23 2.06394 0.00009 -0.00005 0.00045 0.00040 2.06434 R24 2.91688 -0.00010 -0.00021 0.00220 0.00199 2.91887 R25 2.07137 0.00016 0.00027 0.00004 0.00031 2.07168 R26 2.69132 0.00045 -0.00037 -0.00254 -0.00291 2.68841 R27 2.91509 -0.00017 -0.00015 -0.00056 -0.00071 2.91438 R28 2.91517 0.00021 0.00019 0.00054 0.00073 2.91590 R29 2.07023 0.00009 0.00007 0.00027 0.00034 2.07057 R30 2.68269 -0.00031 0.00035 -0.00263 -0.00229 2.68041 R31 2.67703 0.00123 -0.00014 0.00146 0.00132 2.67835 R32 2.94667 -0.00010 0.00025 0.00103 0.00127 2.94795 R33 2.07579 0.00004 0.00011 -0.00006 0.00004 2.07583 R34 2.68704 0.00001 -0.00015 -0.00028 -0.00043 2.68661 R35 2.93061 0.00012 -0.00036 0.00061 0.00025 2.93086 R36 2.06725 0.00006 0.00011 0.00008 0.00019 2.06744 R37 2.66754 0.00002 -0.00004 0.00025 0.00021 2.66775 R38 2.07151 0.00007 0.00001 0.00023 0.00025 2.07176 R39 2.72827 -0.00006 0.00034 0.00103 0.00137 2.72964 R40 1.85098 -0.00009 -0.00002 -0.00052 -0.00054 1.85044 R41 1.84241 -0.00002 -0.00006 0.00001 -0.00005 1.84235 R42 2.51798 0.00069 -0.00023 0.00181 0.00158 2.51957 R43 2.29920 -0.00032 0.00009 -0.00047 -0.00038 2.29882 R44 2.72786 -0.00008 0.00007 0.00041 0.00048 2.72834 R45 2.05972 0.00012 0.00000 0.00033 0.00033 2.06005 R46 2.06189 -0.00004 -0.00013 0.00052 0.00039 2.06228 R47 2.06801 0.00012 0.00005 0.00015 0.00020 2.06822 R48 2.90328 -0.00003 0.00028 -0.00201 -0.00173 2.90155 R49 2.07710 0.00010 0.00008 0.00066 0.00074 2.07785 R50 2.67860 -0.00011 0.00002 -0.00016 -0.00014 2.67845 R51 2.91074 -0.00047 0.00018 -0.00008 0.00011 2.91085 R52 2.91052 -0.00007 -0.00020 0.00023 0.00003 2.91055 R53 2.07039 0.00001 0.00006 -0.00001 0.00005 2.07045 R54 2.71210 0.00031 -0.00010 0.00142 0.00132 2.71342 R55 2.61775 -0.00033 0.00005 -0.00062 -0.00058 2.61717 R56 2.93530 0.00000 -0.00022 -0.00034 -0.00055 2.93475 R57 2.07380 0.00011 0.00003 0.00030 0.00033 2.07413 R58 2.70495 -0.00013 0.00005 -0.00015 -0.00010 2.70486 R59 2.91674 0.00027 0.00006 0.00049 0.00055 2.91728 R60 2.06702 0.00013 0.00008 0.00037 0.00046 2.06747 R61 2.69842 0.00012 -0.00009 -0.00021 -0.00030 2.69812 R62 2.05637 0.00007 0.00001 -0.00003 -0.00002 2.05635 R63 1.84226 -0.00005 0.00006 -0.00001 0.00005 1.84231 R64 1.83148 -0.00001 0.00001 0.00000 0.00000 1.83148 R65 1.84276 0.00003 0.00013 0.00034 0.00046 1.84323 R66 2.51527 0.00011 -0.00004 0.00074 0.00070 2.51597 R67 2.29840 -0.00017 0.00005 0.00011 0.00016 2.29857 R68 2.72829 -0.00025 0.00016 0.00006 0.00023 2.72851 R69 2.06282 0.00002 0.00002 0.00009 0.00012 2.06294 R70 2.05504 0.00028 0.00015 0.00033 0.00048 2.05552 R71 2.06208 0.00010 -0.00008 0.00013 0.00005 2.06213 A1 2.16411 -0.00014 0.00007 -0.00034 -0.00027 2.16384 A2 2.09889 -0.00054 0.00014 -0.00125 -0.00112 2.09777 A3 2.01827 0.00068 -0.00004 0.00132 0.00128 2.01955 A4 1.94862 0.00004 -0.00015 0.00062 0.00047 1.94909 A5 1.95967 0.00002 -0.00026 0.00029 0.00003 1.95970 A6 1.87413 -0.00041 0.00085 -0.00375 -0.00289 1.87124 A7 1.82695 -0.00008 -0.00023 -0.00066 -0.00089 1.82607 A8 1.92212 0.00001 0.00022 0.00049 0.00071 1.92282 A9 1.93317 0.00045 -0.00047 0.00324 0.00277 1.93594 A10 1.91999 0.00005 -0.00003 -0.00078 -0.00081 1.91918 A11 1.86712 -0.00001 -0.00018 0.00066 0.00048 1.86759 A12 1.97330 -0.00009 0.00020 -0.00095 -0.00075 1.97255 A13 1.87654 0.00006 -0.00018 0.00139 0.00121 1.87775 A14 1.88308 -0.00003 -0.00002 -0.00053 -0.00055 1.88253 A15 1.94177 0.00003 0.00019 0.00033 0.00052 1.94229 A16 1.91373 -0.00007 -0.00016 0.00040 0.00024 1.91397 A17 1.87197 0.00002 -0.00004 -0.00007 -0.00011 1.87185 A18 1.93900 0.00011 -0.00021 0.00064 0.00043 1.93943 A19 1.91642 0.00001 -0.00008 -0.00060 -0.00067 1.91575 A20 1.90646 -0.00004 0.00038 -0.00001 0.00037 1.90683 A21 1.91604 -0.00004 0.00009 -0.00038 -0.00028 1.91576 A22 2.12570 0.00015 -0.00022 0.00035 0.00013 2.12582 A23 2.07212 0.00005 -0.00002 0.00039 0.00036 2.07248 A24 2.08524 -0.00020 0.00025 -0.00075 -0.00050 2.08474 A25 2.05483 -0.00009 0.00025 -0.00099 -0.00074 2.05410 A26 2.07601 -0.00055 -0.00046 0.00031 -0.00014 2.07587 A27 1.90410 0.00003 0.00013 -0.00045 -0.00032 1.90377 A28 1.84631 0.00003 -0.00013 0.00006 -0.00008 1.84623 A29 2.10914 0.00066 0.00034 0.00040 0.00075 2.10988 A30 2.09604 -0.00023 0.00005 -0.00009 -0.00003 2.09601 A31 2.07655 -0.00039 -0.00011 0.00022 0.00012 2.07667 A32 2.18264 0.00027 0.00081 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-0.00392 0.00986 0.00594 -2.57041 D180 -0.50171 0.00004 -0.00401 0.00973 0.00572 -0.49599 D181 1.63163 -0.00007 -0.00397 0.00969 0.00572 1.63734 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.130096 0.001800 NO RMS Displacement 0.030563 0.001200 NO Predicted change in Energy=-6.340559D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:09:50 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.850243 -0.389403 0.949462 2 6 0 -3.215508 0.422604 -0.613015 3 6 0 -3.342128 1.780063 0.085696 4 6 0 -3.485094 1.578885 1.596378 5 6 0 -4.514889 0.525961 1.869387 6 1 0 -4.272772 2.243965 -0.277858 7 1 0 -2.502577 1.247976 1.977141 8 1 0 -5.017724 0.508885 2.828746 9 1 0 -3.224884 0.525908 -1.698140 10 8 0 -4.313246 -0.438059 -0.324128 11 8 0 -1.993430 -0.155684 -0.187707 12 8 0 -2.229796 2.620903 -0.135830 13 1 0 -1.819553 2.388955 -0.991753 14 8 0 -3.867449 2.785402 2.239162 15 1 0 -3.209307 3.448314 1.970190 16 6 0 -5.934827 -1.394045 1.240394 17 8 0 -6.111947 -2.471840 0.447176 18 8 0 -6.688025 -1.221518 2.172740 19 6 0 -5.087364 -3.083358 -0.354590 20 1 0 -4.101088 -3.009751 0.108491 21 1 0 -5.377939 -4.134032 -0.425030 22 1 0 -5.063493 -2.639517 -1.352479 23 6 0 -0.120077 -0.439720 -1.747504 24 6 0 0.837925 -0.322439 0.477596 25 6 0 0.590138 -1.845381 0.491194 26 6 0 -0.796267 -2.210378 -0.123798 27 6 0 -1.334948 -1.084784 -1.044820 28 1 0 0.458589 -1.261206 -2.185860 29 1 0 0.561762 -2.166930 1.541179 30 1 0 -0.618196 -3.108714 -0.722305 31 1 0 -2.038977 -1.501064 -1.774879 32 1 0 0.140455 0.156929 1.173510 33 8 0 0.683206 0.261516 -0.805738 34 8 0 2.119042 0.055616 0.951538 35 8 0 1.583119 -2.561698 -0.231365 36 1 0 2.381041 -2.606841 0.334441 37 8 0 -1.751769 -2.545348 0.859942 38 1 0 -2.173646 -1.705592 1.119408 39 6 0 -0.492140 0.599810 -2.824256 40 8 0 -0.006634 0.470508 -4.059265 41 8 0 -1.263739 1.512532 -2.597536 42 6 0 1.114561 -0.380368 -4.380848 43 1 0 1.357447 -0.131254 -5.413967 44 1 0 1.965256 -0.144553 -3.739230 45 1 0 0.839134 -1.437961 -4.321999 46 6 0 3.823927 1.256502 -0.342959 47 6 0 4.533471 1.422540 1.987378 48 6 0 5.200768 0.063610 1.704127 49 6 0 4.322221 -0.886336 0.845305 50 6 0 3.244805 -0.106890 0.061191 51 1 0 4.748286 1.039411 -0.897431 52 1 0 5.401255 -0.422324 2.667640 53 1 0 4.985373 -1.386737 0.133411 54 1 0 2.947484 -0.651385 -0.832813 55 1 0 3.656550 1.283935 2.629414 56 8 0 4.124193 2.074227 0.775131 57 8 0 5.393785 2.267283 2.668809 58 1 0 6.228077 2.252739 2.164639 59 8 0 6.421326 0.386878 1.029964 60 1 0 7.038701 -0.352659 1.135990 61 8 0 3.718582 -1.926050 1.615491 62 1 0 3.007343 -1.487155 2.118386 63 6 0 2.938087 1.949932 -1.395164 64 8 0 2.150886 2.988226 -1.121539 65 8 0 3.004734 1.526936 -2.533644 66 6 0 1.737486 3.383780 0.204128 67 1 0 0.736103 3.798215 0.072996 68 1 0 1.699576 2.533547 0.881497 69 1 0 2.420147 4.141185 0.592842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1609217 0.0559264 0.0552703 Leave Link 202 at Wed Mar 26 17:09:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5346.8427311504 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:09:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.16D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 599 609 616 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:09:51 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:09:51 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.003159 0.001378 -0.001528 Rot= 1.000000 -0.000237 0.000479 -0.000005 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10547545721 Leave Link 401 at Wed Mar 26 17:09:55 2014, MaxMem= 1048576000 cpu: 27.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16138359742 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16138359742 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-03 BMatP= 2.44D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 GapD= 1.329 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.34D-04 MaxDP=9.26D-03 OVMax= 1.07D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2172.16594139585 Delta-E= -0.004557798430 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16594139585 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 2.44D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.674D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.673D-01 0.107D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=8.30D-04 DE=-4.56D-03 OVMax= 1.49D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 1.08D+00 E= -2172.16597320102 Delta-E= -0.000031805169 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16597320102 IErMin= 3 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 4.03D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.442D-01 0.582D+00 0.462D+00 Coeff-En: 0.000D+00 0.989D-01 0.901D+00 Coeff: -0.442D-01 0.582D+00 0.463D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=8.62D-04 DE=-3.18D-05 OVMax= 1.17D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.28D-06 CP: 1.00D+00 1.08D+00 4.87D-01 E= -2172.16599829365 Delta-E= -0.000025092630 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16599829365 IErMin= 4 ErrMin= 5.58D-05 ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-06 BMatP= 4.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.174D+00 0.294D+00 0.547D+00 Coeff: -0.147D-01 0.174D+00 0.294D+00 0.547D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=3.75D-04 DE=-2.51D-05 OVMax= 5.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16601405240 Delta-E= -0.000015758755 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16601405240 IErMin= 1 ErrMin= 6.21D-05 ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 5.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=3.75D-04 DE=-1.58D-05 OVMax= 4.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 E= -2172.16601676820 Delta-E= -0.000002715795 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16601676820 IErMin= 2 ErrMin= 4.30D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 5.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D+00 0.596D+00 Coeff: 0.404D+00 0.596D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=4.05D-04 DE=-2.72D-06 OVMax= 5.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.64D-06 CP: 1.00D+00 9.84D-01 E= -2172.16601717617 Delta-E= -0.000000407973 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16601717617 IErMin= 3 ErrMin= 4.25D-05 ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-02 0.477D+00 0.515D+00 Coeff: 0.789D-02 0.477D+00 0.515D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=2.17D-04 DE=-4.08D-07 OVMax= 2.98D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.57D-07 CP: 1.00D+00 1.00D+00 5.27D-01 E= -2172.16601938611 Delta-E= -0.000002209936 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16601938611 IErMin= 4 ErrMin= 5.26D-06 ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-08 BMatP= 3.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.288D+00 0.327D+00 0.391D+00 Coeff: -0.535D-02 0.288D+00 0.327D+00 0.391D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=2.35D-05 DE=-2.21D-06 OVMax= 3.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.00D+00 5.35D-01 4.30D-01 E= -2172.16601946045 Delta-E= -0.000000074342 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16601946045 IErMin= 5 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 9.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.116D+00 0.132D+00 0.171D+00 0.583D+00 Coeff: -0.250D-02 0.116D+00 0.132D+00 0.171D+00 0.583D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=3.60D-06 DE=-7.43D-08 OVMax= 9.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.86D-08 CP: 1.00D+00 1.00D+00 5.35D-01 4.32D-01 8.73D-01 E= -2172.16601946071 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16601946071 IErMin= 6 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.183D-01 0.211D-01 0.328D-01 0.325D+00 0.603D+00 Coeff: -0.515D-03 0.183D-01 0.211D-01 0.328D-01 0.325D+00 0.603D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.89D-06 DE=-2.66D-10 OVMax= 5.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.00D+00 5.35D-01 4.35D-01 9.21D-01 CP: 7.44D-01 E= -2172.16601946089 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16601946089 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-04-0.254D-02-0.278D-02-0.152D-03 0.140D+00 0.394D+00 Coeff-Com: 0.472D+00 Coeff: -0.268D-04-0.254D-02-0.278D-02-0.152D-03 0.140D+00 0.394D+00 Coeff: 0.472D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.55D-09 MaxDP=6.51D-07 DE=-1.80D-10 OVMax= 1.85D-06 SCF Done: E(RB3LYP) = -2172.16601946 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0087 KE= 2.153507018067D+03 PE=-1.578000235819D+04 EE= 6.107486589517D+03 Leave Link 502 at Wed Mar 26 17:12:08 2014, MaxMem= 1048576000 cpu: 1056.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:12:08 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:12:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:12:52 2014, MaxMem= 1048576000 cpu: 349.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.51016893D+00-1.70832371D+00-8.05361997D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135671 -0.000018004 -0.000163950 2 6 -0.000052834 -0.000247120 0.000017475 3 6 -0.000194841 0.000031244 0.000202653 4 6 0.000144487 0.000034512 -0.000062943 5 6 -0.000157586 0.000027600 0.000046564 6 1 0.000050868 0.000064283 -0.000063856 7 1 -0.000014503 0.000048299 0.000016228 8 1 0.000075867 0.000057446 0.000008199 9 1 0.000053688 -0.000099880 -0.000030714 10 8 0.000197529 0.000073802 -0.000349369 11 8 -0.000020017 0.000061921 -0.000264181 12 8 0.000154195 -0.000047348 -0.000281403 13 1 0.000007586 0.000158441 0.000025404 14 8 -0.000056252 -0.000021231 0.000087689 15 1 0.000001676 0.000009388 -0.000021930 16 6 0.000614842 -0.000394339 0.000719883 17 8 -0.000181782 -0.000212581 0.000507342 18 8 -0.000301260 0.000148881 -0.000628766 19 6 0.000088741 0.000533774 -0.000239738 20 1 0.000034994 -0.000030774 0.000128852 21 1 -0.000013645 0.000027857 -0.000058665 22 1 -0.000009936 0.000056836 -0.000046618 23 6 0.000505559 -0.000358510 -0.000793432 24 6 -0.000687920 0.000049141 -0.001366317 25 6 -0.000428593 -0.000279573 -0.000032278 26 6 0.000209091 -0.000228699 0.000251914 27 6 -0.000074334 -0.000014066 0.000107725 28 1 -0.000129561 -0.000014597 -0.000127848 29 1 -0.000045184 -0.000015354 0.000036153 30 1 -0.000076165 0.000035766 0.000028365 31 1 -0.000034977 0.000023359 0.000032783 32 1 0.000230404 0.000209990 0.000092840 33 8 -0.000689507 0.000323101 0.001117241 34 8 0.000887926 -0.000103843 0.000412108 35 8 -0.000091134 0.000191422 -0.000345993 36 1 0.000210759 -0.000116204 0.000069225 37 8 0.000116223 0.000002831 0.000026180 38 1 -0.000116492 -0.000067313 -0.000115584 39 6 -0.000599591 0.000576611 0.000622381 40 8 0.000167649 -0.000646408 -0.000543525 41 8 0.000262271 -0.000284902 0.000238093 42 6 -0.000273419 0.000269786 0.000183776 43 1 0.000146334 0.000017042 -0.000030793 44 1 -0.000128723 0.000003463 -0.000042625 45 1 -0.000022236 -0.000049353 0.000010346 46 6 -0.000338553 -0.000340038 0.000684217 47 6 0.000051029 -0.000155053 0.000546266 48 6 0.000009791 0.000131472 -0.000085511 49 6 0.000134681 0.000055683 -0.000427892 50 6 -0.000128731 0.000011075 -0.000024321 51 1 0.000031232 0.000149918 -0.000031183 52 1 0.000007611 0.000107293 0.000069858 53 1 -0.000028657 -0.000002907 0.000005445 54 1 0.000081051 -0.000177276 0.000123389 55 1 0.000043410 0.000018648 -0.000041563 56 8 0.000158575 0.000317090 -0.000542480 57 8 -0.000080335 -0.000217091 -0.000177200 58 1 -0.000093589 0.000116888 -0.000031729 59 8 0.000012283 -0.000055062 0.000065284 60 1 -0.000010717 0.000001653 -0.000001592 61 8 -0.000305532 0.000144660 0.000253884 62 1 0.000246542 -0.000022210 0.000226962 63 6 0.001053622 0.000311033 -0.000269675 64 8 -0.000300686 0.000071189 0.000147018 65 8 -0.000313924 0.000027802 0.000258318 66 6 0.000068380 -0.000274742 -0.000130109 67 1 0.000055733 0.000101159 -0.000059896 68 1 -0.000040078 -0.000092890 0.000001054 69 1 0.000062337 -0.000014991 0.000062564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366317 RMS 0.000278899 Leave Link 716 at Wed Mar 26 17:12:52 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774654 RMS 0.000256729 Search for a local minimum. Step number 28 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25673D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -4.70D-05 DEPred=-6.34D-05 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.2597D+00 4.9405D-01 Trust test= 7.41D-01 RLast= 1.65D-01 DXMaxT set to 7.49D-01 ITU= 1 1 1 1 1 0 1 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00072 0.00228 0.00346 0.00403 0.00602 Eigenvalues --- 0.00709 0.00782 0.00925 0.01035 0.01090 Eigenvalues --- 0.01102 0.01141 0.01190 0.01320 0.01409 Eigenvalues --- 0.01449 0.01456 0.01540 0.01561 0.01565 Eigenvalues --- 0.01592 0.01652 0.01734 0.01813 0.02048 Eigenvalues --- 0.02245 0.02414 0.02626 0.02790 0.03047 Eigenvalues --- 0.03120 0.03269 0.03618 0.03925 0.03940 Eigenvalues --- 0.04104 0.04337 0.04387 0.04479 0.04522 Eigenvalues --- 0.04788 0.04869 0.04981 0.05041 0.05097 Eigenvalues --- 0.05143 0.05252 0.05332 0.05468 0.05647 Eigenvalues --- 0.05724 0.05821 0.06000 0.06146 0.06454 Eigenvalues --- 0.06574 0.06644 0.06717 0.06778 0.06950 Eigenvalues --- 0.07128 0.07212 0.07230 0.07505 0.07614 Eigenvalues --- 0.07803 0.08065 0.08564 0.09058 0.09548 Eigenvalues --- 0.09628 0.09898 0.10110 0.10163 0.10226 Eigenvalues --- 0.10761 0.10778 0.10801 0.10961 0.11513 Eigenvalues --- 0.13036 0.13665 0.14622 0.14854 0.15317 Eigenvalues --- 0.15595 0.15881 0.15916 0.15988 0.15997 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16024 Eigenvalues --- 0.16038 0.16059 0.16086 0.16180 0.16210 Eigenvalues --- 0.16305 0.16741 0.17504 0.18052 0.18307 Eigenvalues --- 0.18436 0.19073 0.19258 0.19858 0.20074 Eigenvalues --- 0.20193 0.20472 0.20922 0.21866 0.22498 Eigenvalues --- 0.23697 0.24277 0.24800 0.24942 0.24996 Eigenvalues --- 0.25090 0.25506 0.25692 0.25733 0.26217 Eigenvalues --- 0.26583 0.27297 0.27563 0.27801 0.27923 Eigenvalues --- 0.28228 0.28477 0.28844 0.29422 0.29893 Eigenvalues --- 0.30158 0.30331 0.30389 0.30483 0.30561 Eigenvalues --- 0.30657 0.30780 0.30871 0.30928 0.30966 Eigenvalues --- 0.31054 0.31175 0.31241 0.31331 0.31535 Eigenvalues --- 0.31590 0.31608 0.31713 0.31755 0.31825 Eigenvalues --- 0.31832 0.31871 0.32056 0.32610 0.32748 Eigenvalues --- 0.33395 0.34145 0.37499 0.38358 0.39436 Eigenvalues --- 0.40068 0.40662 0.40833 0.41104 0.41281 Eigenvalues --- 0.41552 0.41937 0.42124 0.42608 0.42799 Eigenvalues --- 0.43000 0.43206 0.43531 0.44305 0.44403 Eigenvalues --- 0.45793 0.46153 0.46821 0.50079 0.52910 Eigenvalues --- 0.53455 0.53567 0.53589 0.53743 0.53865 Eigenvalues --- 0.53894 0.54216 0.54403 0.55771 0.61552 Eigenvalues --- 0.64959 0.82214 0.86296 0.88804 0.89228 Eigenvalues --- 1.06223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.37953590D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.82D-05 SmlDif= 1.00D-05 RMS Error= 0.4920590646D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.85902 0.36621 -0.18462 -0.50516 0.46456 Iteration 1 RMS(Cart)= 0.01624953 RMS(Int)= 0.00010946 Iteration 2 RMS(Cart)= 0.00020716 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001122 ITry= 1 IFail=0 DXMaxC= 6.93D-02 DCOld= 1.00D+10 DXMaxT= 7.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53295 0.00008 0.00004 0.00015 0.00019 2.53314 R2 2.61354 0.00027 0.00013 -0.00003 0.00011 2.61365 R3 2.84733 -0.00017 0.00021 -0.00017 0.00004 2.84737 R4 2.89500 0.00021 -0.00004 0.00032 0.00028 2.89528 R5 2.05994 0.00002 0.00004 0.00019 0.00023 2.06016 R6 2.69193 -0.00034 0.00040 0.00041 0.00080 2.69274 R7 2.67834 -0.00017 0.00005 -0.00042 -0.00037 2.67796 R8 2.89262 0.00000 -0.00024 -0.00017 -0.00041 2.89221 R9 2.08168 0.00000 0.00003 0.00010 0.00014 2.08182 R10 2.66804 0.00023 0.00004 -0.00008 -0.00005 2.66799 R11 2.83059 0.00001 -0.00006 -0.00010 -0.00017 2.83043 R12 2.08712 -0.00002 -0.00004 0.00015 0.00012 2.08724 R13 2.68251 0.00003 0.00014 -0.00005 0.00009 2.68260 R14 2.04711 -0.00003 -0.00002 0.00002 -0.00001 2.04710 R15 2.69342 -0.00023 0.00032 0.00021 0.00052 2.69394 R16 1.84643 -0.00006 -0.00031 0.00003 -0.00028 1.84615 R17 1.83697 0.00001 0.00002 0.00005 0.00007 1.83704 R18 2.55093 -0.00045 -0.00008 0.00029 0.00021 2.55114 R19 2.28832 -0.00027 0.00012 0.00007 0.00020 2.28852 R20 2.71658 -0.00005 0.00006 -0.00003 0.00003 2.71661 R21 2.06370 0.00009 -0.00002 0.00010 0.00008 2.06379 R22 2.06431 -0.00002 -0.00001 0.00011 0.00010 2.06441 R23 2.06434 0.00006 0.00005 0.00001 0.00006 2.06441 R24 2.91887 -0.00032 -0.00103 0.00102 -0.00001 2.91886 R25 2.07168 -0.00001 0.00024 0.00061 0.00085 2.07253 R26 2.68841 0.00072 0.00109 -0.00078 0.00030 2.68871 R27 2.91438 -0.00025 0.00004 -0.00089 -0.00085 2.91353 R28 2.91590 0.00038 -0.00027 0.00071 0.00046 2.91636 R29 2.07057 0.00000 0.00012 0.00001 0.00013 2.07070 R30 2.68041 -0.00017 0.00003 -0.00094 -0.00091 2.67950 R31 2.67835 0.00151 0.00077 0.00127 0.00203 2.68039 R32 2.94795 -0.00026 -0.00050 0.00033 -0.00017 2.94778 R33 2.07583 0.00004 -0.00003 0.00003 -0.00001 2.07583 R34 2.68661 0.00019 0.00001 -0.00031 -0.00029 2.68632 R35 2.93086 -0.00001 0.00048 -0.00071 -0.00025 2.93061 R36 2.06744 -0.00006 0.00005 0.00002 0.00007 2.06751 R37 2.66775 -0.00005 0.00010 -0.00017 -0.00007 2.66768 R38 2.07176 -0.00001 -0.00006 0.00002 -0.00003 2.07172 R39 2.72964 -0.00009 -0.00031 0.00045 0.00014 2.72978 R40 1.85044 0.00022 -0.00012 -0.00016 -0.00027 1.85017 R41 1.84235 -0.00004 0.00002 -0.00017 -0.00015 1.84221 R42 2.51957 0.00039 0.00022 0.00029 0.00051 2.52008 R43 2.29882 -0.00033 -0.00004 -0.00017 -0.00021 2.29861 R44 2.72834 -0.00040 -0.00003 -0.00023 -0.00025 2.72808 R45 2.06005 0.00007 -0.00001 0.00025 0.00024 2.06029 R46 2.06228 -0.00013 -0.00025 -0.00005 -0.00030 2.06198 R47 2.06822 0.00005 0.00001 0.00026 0.00026 2.06848 R48 2.90155 0.00026 0.00012 -0.00076 -0.00064 2.90091 R49 2.07785 0.00001 0.00004 0.00032 0.00036 2.07821 R50 2.67845 -0.00014 0.00011 -0.00042 -0.00031 2.67815 R51 2.91085 -0.00028 -0.00015 -0.00027 -0.00041 2.91044 R52 2.91055 -0.00015 -0.00036 -0.00038 -0.00074 2.90981 R53 2.07045 -0.00006 0.00003 0.00007 0.00011 2.07055 R54 2.71342 0.00011 0.00002 0.00062 0.00064 2.71406 R55 2.61717 -0.00027 -0.00017 -0.00035 -0.00052 2.61665 R56 2.93475 0.00012 -0.00024 -0.00015 -0.00039 2.93436 R57 2.07413 0.00001 0.00005 0.00012 0.00017 2.07430 R58 2.70486 -0.00003 -0.00017 0.00000 -0.00018 2.70468 R59 2.91728 0.00009 0.00082 0.00071 0.00153 2.91881 R60 2.06747 -0.00002 0.00008 0.00015 0.00023 2.06770 R61 2.69812 0.00019 0.00006 -0.00016 -0.00010 2.69802 R62 2.05635 -0.00003 0.00004 -0.00002 0.00002 2.05636 R63 1.84231 -0.00006 -0.00003 0.00005 0.00002 1.84233 R64 1.83148 -0.00001 -0.00001 0.00001 0.00000 1.83148 R65 1.84323 -0.00008 0.00002 0.00011 0.00013 1.84336 R66 2.51597 -0.00006 0.00037 0.00034 0.00072 2.51669 R67 2.29857 -0.00027 -0.00023 0.00005 -0.00018 2.29839 R68 2.72851 -0.00022 -0.00021 0.00012 -0.00008 2.72843 R69 2.06294 0.00000 -0.00001 0.00007 0.00006 2.06300 R70 2.05552 0.00008 0.00018 0.00044 0.00062 2.05613 R71 2.06213 0.00005 -0.00001 -0.00011 -0.00012 2.06201 A1 2.16384 0.00011 -0.00032 -0.00007 -0.00038 2.16346 A2 2.09777 0.00021 -0.00113 -0.00027 -0.00141 2.09636 A3 2.01955 -0.00032 0.00146 0.00058 0.00204 2.02158 A4 1.94909 -0.00017 -0.00027 0.00030 0.00003 1.94912 A5 1.95970 0.00011 -0.00038 -0.00027 -0.00065 1.95905 A6 1.87124 0.00041 0.00084 0.00094 0.00178 1.87301 A7 1.82607 0.00008 -0.00018 -0.00063 -0.00081 1.82526 A8 1.92282 -0.00006 -0.00093 0.00051 -0.00041 1.92241 A9 1.93594 -0.00040 0.00087 -0.00090 -0.00002 1.93592 A10 1.91918 0.00002 0.00041 -0.00005 0.00036 1.91954 A11 1.86759 -0.00005 -0.00031 -0.00026 -0.00057 1.86702 A12 1.97255 0.00000 0.00029 0.00071 0.00100 1.97355 A13 1.87775 0.00007 0.00024 0.00026 0.00049 1.87824 A14 1.88253 0.00001 -0.00087 -0.00067 -0.00155 1.88098 A15 1.94229 -0.00006 0.00027 0.00002 0.00029 1.94258 A16 1.91397 0.00002 0.00014 0.00015 0.00030 1.91427 A17 1.87185 -0.00003 0.00003 -0.00027 -0.00024 1.87162 A18 1.93943 0.00008 0.00018 0.00006 0.00024 1.93967 A19 1.91575 -0.00004 -0.00004 -0.00021 -0.00025 1.91549 A20 1.90683 -0.00002 -0.00021 0.00034 0.00013 1.90697 A21 1.91576 -0.00001 -0.00011 -0.00009 -0.00020 1.91556 A22 2.12582 -0.00008 0.00026 -0.00016 0.00010 2.12592 A23 2.07248 0.00013 0.00007 0.00024 0.00031 2.07279 A24 2.08474 -0.00005 -0.00032 -0.00005 -0.00038 2.08436 A25 2.05410 -0.00013 0.00016 0.00028 0.00044 2.05454 A26 2.07587 -0.00064 -0.00139 -0.00003 -0.00141 2.07446 A27 1.90377 0.00022 0.00042 0.00034 0.00076 1.90453 A28 1.84623 -0.00001 -0.00008 -0.00019 -0.00027 1.84596 A29 2.10988 -0.00092 0.00131 0.00056 0.00189 2.11177 A30 2.09601 0.00065 -0.00086 0.00023 -0.00061 2.09540 A31 2.07667 0.00026 -0.00076 -0.00074 -0.00149 2.07519 A32 2.18200 -0.00118 0.00153 0.00066 0.00219 2.18419 A33 1.95899 -0.00010 -0.00085 -0.00001 -0.00086 1.95813 A34 1.82918 0.00004 -0.00055 -0.00017 -0.00072 1.82847 A35 1.93073 -0.00002 0.00041 0.00031 0.00071 1.93145 A36 1.90965 0.00001 0.00033 -0.00004 0.00029 1.90994 A37 1.91796 0.00008 0.00062 0.00005 0.00067 1.91863 A38 1.91526 -0.00001 -0.00001 -0.00015 -0.00016 1.91510 A39 1.85889 0.00016 -0.00004 0.00081 0.00077 1.85966 A40 1.92709 -0.00008 0.00035 -0.00035 0.00001 1.92710 A41 1.99256 -0.00079 -0.00014 -0.00225 -0.00240 1.99017 A42 1.91347 0.00002 -0.00015 0.00087 0.00073 1.91421 A43 1.93185 0.00028 -0.00046 -0.00124 -0.00170 1.93015 A44 1.84020 0.00044 0.00042 0.00222 0.00263 1.84284 A45 1.90074 0.00023 0.00071 0.00047 0.00117 1.90191 A46 1.97882 -0.00013 -0.00111 0.00123 0.00021 1.97903 A47 1.98829 -0.00045 -0.00013 -0.00117 -0.00135 1.98694 A48 1.90191 -0.00024 -0.00005 -0.00107 -0.00115 1.90076 A49 1.81966 -0.00039 -0.00133 -0.00051 -0.00182 1.81783 A50 1.86641 0.00095 0.00189 0.00087 0.00274 1.86915 A51 1.94999 0.00020 -0.00075 0.00166 0.00098 1.95096 A52 1.87704 -0.00005 0.00094 -0.00035 0.00056 1.87760 A53 1.96129 -0.00012 -0.00092 -0.00023 -0.00115 1.96014 A54 1.86020 -0.00022 -0.00045 0.00021 -0.00025 1.85994 A55 1.87809 0.00004 0.00062 -0.00105 -0.00045 1.87764 A56 1.93516 0.00015 0.00057 -0.00020 0.00039 1.93555 A57 1.95302 -0.00006 -0.00064 0.00031 -0.00030 1.95272 A58 1.83707 0.00014 0.00016 -0.00035 -0.00020 1.83686 A59 1.96311 -0.00006 -0.00023 0.00048 0.00023 1.96334 A60 1.90454 -0.00006 0.00022 0.00014 0.00033 1.90487 A61 1.92937 0.00010 0.00039 -0.00022 0.00018 1.92955 A62 1.87187 -0.00007 0.00014 -0.00040 -0.00026 1.87161 A63 1.94412 -0.00064 -0.00090 -0.00038 -0.00127 1.94285 A64 1.85088 0.00060 0.00158 -0.00024 0.00135 1.85224 A65 1.92974 0.00002 0.00033 -0.00047 -0.00014 1.92960 A66 1.87556 0.00008 0.00006 0.00057 0.00064 1.87620 A67 1.93983 0.00013 -0.00105 0.00031 -0.00073 1.93910 A68 1.92082 -0.00017 0.00008 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D161 2.40938 -0.00005 0.00324 -0.00102 0.00222 2.41160 D162 2.75166 -0.00004 -0.00017 0.00039 0.00021 2.75187 D163 -1.38781 0.00001 -0.00046 0.00075 0.00030 -1.38751 D164 0.72147 0.00004 -0.00043 0.00062 0.00018 0.72166 D165 -1.48728 -0.00009 -0.00264 -0.00040 -0.00304 -1.49033 D166 0.59965 -0.00004 -0.00311 0.00017 -0.00294 0.59671 D167 2.69588 0.00008 -0.00244 0.00032 -0.00212 2.69376 D168 2.73368 -0.00016 -0.00255 -0.00064 -0.00320 2.73048 D169 -1.46257 -0.00012 -0.00302 -0.00008 -0.00310 -1.46567 D170 0.63366 0.00000 -0.00235 0.00007 -0.00228 0.63138 D171 0.71259 -0.00035 -0.00314 -0.00075 -0.00389 0.70870 D172 2.79952 -0.00030 -0.00360 -0.00019 -0.00379 2.79573 D173 -1.38743 -0.00018 -0.00294 -0.00004 -0.00297 -1.39040 D174 1.28895 -0.00014 -0.00211 0.00184 -0.00027 1.28868 D175 -0.89905 -0.00020 -0.00248 0.00166 -0.00082 -0.89988 D176 -2.95228 -0.00023 -0.00241 0.00175 -0.00066 -2.95294 D177 -0.30150 -0.00014 0.00311 -0.00176 0.00135 -0.30015 D178 2.87231 -0.00035 0.00193 -0.01004 -0.00811 2.86419 D179 -2.57041 -0.00017 -0.01144 -0.01065 -0.02210 -2.59251 D180 -0.49599 -0.00015 -0.01141 -0.01140 -0.02281 -0.51881 D181 1.63734 -0.00015 -0.01111 -0.01101 -0.02212 1.61522 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.069309 0.001800 NO RMS Displacement 0.016273 0.001200 NO Predicted change in Energy=-4.024116D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:12:52 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.850069 -0.395980 0.959108 2 6 0 -3.225091 0.412874 -0.616260 3 6 0 -3.359641 1.776004 0.070143 4 6 0 -3.497509 1.588517 1.582836 5 6 0 -4.518855 0.530994 1.869003 6 1 0 -4.294362 2.229628 -0.296133 7 1 0 -2.511630 1.268150 1.964108 8 1 0 -5.017182 0.518760 2.830782 9 1 0 -3.239620 0.505763 -1.702390 10 8 0 -4.316478 -0.452541 -0.315646 11 8 0 -1.997830 -0.154070 -0.191262 12 8 0 -2.253853 2.623069 -0.160098 13 1 0 -1.849504 2.394961 -1.019683 14 8 0 -3.886410 2.798479 2.215234 15 1 0 -3.236252 3.464270 1.934101 16 6 0 -5.922093 -1.408877 1.267563 17 8 0 -6.099792 -2.493649 0.483853 18 8 0 -6.670450 -1.234126 2.203523 19 6 0 -5.089157 -3.088193 -0.347856 20 1 0 -4.093632 -3.012549 0.094758 21 1 0 -5.374265 -4.140051 -0.423558 22 1 0 -5.090618 -2.633349 -1.341101 23 6 0 -0.124256 -0.436593 -1.749742 24 6 0 0.837485 -0.316129 0.473472 25 6 0 0.590988 -1.839517 0.488210 26 6 0 -0.795949 -2.207415 -0.123619 27 6 0 -1.337094 -1.084244 -1.045934 28 1 0 0.456364 -1.256600 -2.189404 29 1 0 0.565435 -2.161310 1.538188 30 1 0 -0.617643 -3.106899 -0.720395 31 1 0 -2.039877 -1.502756 -1.775889 32 1 0 0.142232 0.163999 1.171187 33 8 0 0.677782 0.267553 -0.808844 34 8 0 2.120074 0.061770 0.946771 35 8 0 1.583298 -2.553731 -0.237042 36 1 0 2.381166 -2.602039 0.328326 37 8 0 -1.749514 -2.541713 0.862174 38 1 0 -2.173222 -1.702343 1.119600 39 6 0 -0.503064 0.598405 -2.827864 40 8 0 -0.008997 0.471320 -4.059997 41 8 0 -1.287914 1.501017 -2.606822 42 6 0 1.123741 -0.368860 -4.368372 43 1 0 1.385187 -0.108678 -5.394343 44 1 0 1.961942 -0.134734 -3.710179 45 1 0 0.851928 -1.428221 -4.323601 46 6 0 3.833240 1.258055 -0.341017 47 6 0 4.544024 1.414586 1.990113 48 6 0 5.204895 0.053899 1.702395 49 6 0 4.320515 -0.889485 0.842699 50 6 0 3.247024 -0.103350 0.058285 51 1 0 4.756942 1.037842 -0.895732 52 1 0 5.404229 -0.435757 2.664365 53 1 0 4.980574 -1.393230 0.130102 54 1 0 2.948988 -0.645578 -0.836869 55 1 0 3.666376 1.278250 2.631739 56 8 0 4.137001 2.071120 0.779319 57 8 0 5.408192 2.254125 2.672542 58 1 0 6.242230 2.237574 2.167988 59 8 0 6.426352 0.373419 1.028271 60 1 0 7.040285 -0.369362 1.131559 61 8 0 3.711465 -1.925519 1.613484 62 1 0 3.003358 -1.482625 2.117425 63 6 0 2.952763 1.960478 -1.391437 64 8 0 2.165705 2.998000 -1.112672 65 8 0 3.015493 1.540277 -2.531073 66 6 0 1.749681 3.383679 0.215033 67 1 0 0.758526 3.821041 0.080427 68 1 0 1.687556 2.524100 0.879214 69 1 0 2.443949 4.120799 0.621594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1607514 0.0558513 0.0551501 Leave Link 202 at Wed Mar 26 17:12:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5344.3628396289 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:12:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.16D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 599 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:12:54 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:12:54 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000560 -0.001126 0.001558 Rot= 1.000000 0.000173 -0.000302 -0.000208 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10563601651 Leave Link 401 at Wed Mar 26 17:12:57 2014, MaxMem= 1048576000 cpu: 28.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16469226995 DIIS: error= 5.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16469226995 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-04 BMatP= 7.15D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=7.46D-05 MaxDP=4.39D-03 OVMax= 7.56D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.46D-05 CP: 1.00D+00 E= -2172.16605579400 Delta-E= -0.001363524058 Rises=F Damp=F DIIS: error= 7.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16605579400 IErMin= 2 ErrMin= 7.91D-05 ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 7.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-01 0.106D+01 Coeff: -0.629D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=6.37D-04 DE=-1.36D-03 OVMax= 1.38D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 1.07D+00 E= -2172.16605693175 Delta-E= -0.000001137747 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16605693175 IErMin= 2 ErrMin= 7.91D-05 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.38D-05 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: -0.500D-01 0.648D+00 0.402D+00 Coeff-En: 0.000D+00 0.478D+00 0.522D+00 Coeff: -0.235D-01 0.558D+00 0.466D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=5.99D-04 DE=-1.14D-06 OVMax= 1.47D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2172.16606022556 Delta-E= -0.000003293810 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16606022556 IErMin= 1 ErrMin= 6.30D-05 ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 9.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=5.99D-04 DE=-3.29D-06 OVMax= 1.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 E= -2172.16605292196 Delta-E= 0.000007303597 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16606022556 IErMin= 1 ErrMin= 6.30D-05 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 9.47D-06 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.609D+00 0.391D+00 Coeff-En: 0.663D+00 0.337D+00 Coeff: 0.638D+00 0.362D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=5.78D-04 DE= 7.30D-06 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.51D-06 CP: 1.00D+00 9.29D-01 E= -2172.16606786329 Delta-E= -0.000014941324 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16606786329 IErMin= 3 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-07 BMatP= 9.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01 0.143D+00 0.833D+00 Coeff: 0.236D-01 0.143D+00 0.833D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.41D-04 DE=-1.49D-05 OVMax= 2.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 9.47D-01 8.66D-01 E= -2172.16606812763 Delta-E= -0.000000264341 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16606812763 IErMin= 4 ErrMin= 9.84D-06 ErrMax= 9.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 5.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.827D-01 0.561D+00 0.362D+00 Coeff: -0.504D-02 0.827D-01 0.561D+00 0.362D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=4.38D-05 DE=-2.64D-07 OVMax= 7.12D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 9.47D-01 8.73D-01 3.71D-01 E= -2172.16606830979 Delta-E= -0.000000182165 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16606830979 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.438D-01 0.300D+00 0.206D+00 0.454D+00 Coeff: -0.326D-02 0.438D-01 0.300D+00 0.206D+00 0.454D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=8.91D-06 DE=-1.82D-07 OVMax= 2.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.54D-08 CP: 1.00D+00 9.47D-01 8.75D-01 3.87D-01 6.59D-01 E= -2172.16606831179 Delta-E= -0.000000001995 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16606831179 IErMin= 6 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-03 0.962D-02 0.669D-01 0.503D-01 0.268D+00 0.606D+00 Coeff: -0.926D-03 0.962D-02 0.669D-01 0.503D-01 0.268D+00 0.606D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.81D-06 DE=-2.00D-09 OVMax= 7.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 9.47D-01 8.75D-01 3.89D-01 7.26D-01 CP: 7.75D-01 E= -2172.16606831192 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 7.03D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16606831192 IErMin= 7 ErrMin= 7.03D-08 ErrMax= 7.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.306D-03 0.245D-02 0.354D-02 0.785D-01 0.264D+00 Coeff-Com: 0.652D+00 Coeff: -0.114D-03 0.306D-03 0.245D-02 0.354D-02 0.785D-01 0.264D+00 Coeff: 0.652D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=5.58D-07 DE=-1.26D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2172.16606831 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0087 KE= 2.153504797143D+03 PE=-1.577503922125D+04 EE= 6.105005516170D+03 Leave Link 502 at Wed Mar 26 17:15:04 2014, MaxMem= 1048576000 cpu: 1007.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:15:04 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:15:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:15:48 2014, MaxMem= 1048576000 cpu: 345.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.51811087D+00-1.69753670D+00-8.26061563D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283556 -0.000102351 0.000188417 2 6 -0.000151255 -0.000237530 -0.000073273 3 6 -0.000027894 0.000129240 0.000125388 4 6 0.000060683 0.000027196 -0.000013573 5 6 -0.000092196 -0.000037479 0.000039979 6 1 0.000029865 0.000029353 -0.000028007 7 1 -0.000035806 0.000031306 -0.000006787 8 1 0.000050109 0.000026963 -0.000022514 9 1 0.000056429 -0.000055060 0.000078558 10 8 0.000198015 0.000275515 -0.000258511 11 8 -0.000070335 -0.000046683 -0.000209622 12 8 0.000000584 0.000020927 -0.000121453 13 1 0.000012019 0.000004025 0.000120201 14 8 -0.000059445 0.000004026 -0.000013431 15 1 0.000020926 -0.000006075 0.000009452 16 6 -0.000344231 0.000054550 -0.000175525 17 8 0.000072986 -0.000092478 0.000633034 18 8 0.000089931 -0.000136515 -0.000334431 19 6 0.000143228 0.000233147 -0.000157433 20 1 -0.000031822 -0.000105274 0.000111501 21 1 -0.000027775 0.000065524 -0.000022789 22 1 -0.000012472 0.000019625 0.000027729 23 6 0.000426714 -0.000792545 -0.000570830 24 6 -0.000586358 -0.000097907 -0.000883860 25 6 -0.000465052 -0.000216669 -0.000014275 26 6 0.000190491 -0.000135274 0.000255336 27 6 -0.000013779 0.000114479 0.000114923 28 1 -0.000317987 0.000140068 0.000208351 29 1 0.000000975 0.000022551 0.000021957 30 1 -0.000063881 0.000091036 0.000008794 31 1 -0.000053550 0.000000330 0.000064847 32 1 0.000197025 0.000050907 0.000111569 33 8 -0.000164730 0.000528386 0.000707951 34 8 0.000588481 -0.000025139 0.000065548 35 8 -0.000121052 0.000035990 -0.000543745 36 1 0.000224852 -0.000081594 0.000274384 37 8 0.000125886 -0.000027602 -0.000002178 38 1 -0.000142159 0.000003831 -0.000083242 39 6 -0.000520789 0.000290391 0.000471690 40 8 0.000161759 -0.000193243 -0.000229431 41 8 0.000464005 -0.000121681 -0.000215901 42 6 -0.000230045 0.000062307 -0.000144652 43 1 0.000009819 -0.000053508 0.000004148 44 1 -0.000110672 0.000075819 -0.000025926 45 1 0.000152506 0.000002889 -0.000115729 46 6 0.000069942 -0.000032194 0.000375882 47 6 -0.000085198 -0.000019021 0.000208953 48 6 0.000059740 0.000119569 0.000045611 49 6 0.000153395 0.000108572 -0.000503558 50 6 -0.000294144 -0.000259685 0.000293828 51 1 -0.000017471 0.000101622 0.000050807 52 1 -0.000022947 0.000114052 0.000018001 53 1 -0.000074085 -0.000042766 0.000091999 54 1 0.000090284 -0.000049784 0.000044985 55 1 0.000103572 0.000036040 -0.000006954 56 8 0.000040100 0.000330267 -0.000392661 57 8 -0.000042813 -0.000152933 0.000010303 58 1 -0.000141320 0.000081124 -0.000048809 59 8 -0.000002811 -0.000078471 -0.000009362 60 1 -0.000008574 0.000006254 -0.000002279 61 8 -0.000281970 0.000099296 0.000181528 62 1 0.000246056 -0.000075008 0.000102096 63 6 -0.000122354 -0.000334639 0.000034460 64 8 -0.000071880 0.000053222 0.000024932 65 8 0.000113023 0.000300347 0.000169583 66 6 0.000216451 -0.000107120 -0.000046502 67 1 0.000066164 -0.000008759 -0.000029480 68 1 0.000039759 0.000034559 -0.000027710 69 1 0.000049524 -0.000000320 0.000037707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883860 RMS 0.000205466 Leave Link 716 at Wed Mar 26 17:15:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001222861 RMS 0.000178417 Search for a local minimum. Step number 29 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17842D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -4.89D-05 DEPred=-4.02D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 1.2597D+00 2.7059D-01 Trust test= 1.21D+00 RLast= 9.02D-02 DXMaxT set to 7.49D-01 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00057 0.00248 0.00373 0.00390 0.00620 Eigenvalues --- 0.00682 0.00781 0.00933 0.00983 0.01088 Eigenvalues --- 0.01103 0.01140 0.01168 0.01320 0.01416 Eigenvalues --- 0.01450 0.01459 0.01517 0.01553 0.01567 Eigenvalues --- 0.01612 0.01708 0.01746 0.01805 0.02054 Eigenvalues --- 0.02237 0.02457 0.02710 0.02726 0.03058 Eigenvalues --- 0.03157 0.03335 0.03626 0.03923 0.04042 Eigenvalues --- 0.04196 0.04366 0.04390 0.04504 0.04596 Eigenvalues --- 0.04788 0.04878 0.04992 0.05087 0.05109 Eigenvalues --- 0.05140 0.05323 0.05389 0.05487 0.05658 Eigenvalues --- 0.05727 0.05887 0.06008 0.06152 0.06451 Eigenvalues --- 0.06620 0.06703 0.06788 0.06817 0.06990 Eigenvalues --- 0.07127 0.07226 0.07235 0.07534 0.07617 Eigenvalues --- 0.07843 0.08056 0.08648 0.09075 0.09547 Eigenvalues --- 0.09575 0.09909 0.10120 0.10184 0.10222 Eigenvalues --- 0.10768 0.10785 0.10803 0.11012 0.11495 Eigenvalues --- 0.13057 0.13698 0.14632 0.14873 0.15503 Eigenvalues --- 0.15724 0.15878 0.15917 0.15986 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16023 Eigenvalues --- 0.16050 0.16052 0.16088 0.16216 0.16265 Eigenvalues --- 0.16424 0.16728 0.17530 0.18069 0.18290 Eigenvalues --- 0.18435 0.19005 0.19234 0.19881 0.20079 Eigenvalues --- 0.20230 0.20432 0.21037 0.21766 0.22825 Eigenvalues --- 0.23688 0.24348 0.24750 0.24963 0.25018 Eigenvalues --- 0.25124 0.25505 0.25736 0.25877 0.26446 Eigenvalues --- 0.26864 0.27389 0.27520 0.27807 0.27926 Eigenvalues --- 0.28133 0.28671 0.29369 0.29792 0.30049 Eigenvalues --- 0.30164 0.30365 0.30447 0.30535 0.30611 Eigenvalues --- 0.30761 0.30870 0.30924 0.30959 0.31053 Eigenvalues --- 0.31164 0.31234 0.31269 0.31529 0.31578 Eigenvalues --- 0.31591 0.31654 0.31701 0.31798 0.31827 Eigenvalues --- 0.31862 0.31958 0.32480 0.32731 0.33155 Eigenvalues --- 0.33408 0.34287 0.37609 0.38358 0.39484 Eigenvalues --- 0.39944 0.40781 0.40847 0.41190 0.41483 Eigenvalues --- 0.41598 0.41879 0.42097 0.42652 0.42992 Eigenvalues --- 0.43001 0.43310 0.43537 0.44207 0.44411 Eigenvalues --- 0.45382 0.46202 0.46407 0.50154 0.53107 Eigenvalues --- 0.53458 0.53571 0.53589 0.53783 0.53885 Eigenvalues --- 0.53939 0.54395 0.54417 0.56148 0.63356 Eigenvalues --- 0.65934 0.81977 0.85825 0.88942 0.89464 Eigenvalues --- 0.95976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.88579790D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.06D-05 SmlDif= 1.00D-05 RMS Error= 0.4654825841D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.08903 0.21008 -0.12732 -0.19633 0.02454 Iteration 1 RMS(Cart)= 0.02904358 RMS(Int)= 0.00020069 Iteration 2 RMS(Cart)= 0.00043533 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001219 ITry= 1 IFail=0 DXMaxC= 1.39D-01 DCOld= 1.00D+10 DXMaxT= 7.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53314 -0.00002 0.00006 -0.00007 -0.00001 2.53313 R2 2.61365 0.00023 -0.00002 0.00017 0.00015 2.61380 R3 2.84737 0.00008 -0.00030 -0.00005 -0.00036 2.84702 R4 2.89528 0.00026 -0.00035 0.00081 0.00046 2.89573 R5 2.06016 -0.00009 0.00013 0.00019 0.00032 2.06048 R6 2.69274 -0.00033 0.00046 -0.00041 0.00005 2.69279 R7 2.67796 -0.00023 0.00011 -0.00037 -0.00027 2.67770 R8 2.89221 -0.00001 -0.00003 0.00008 0.00005 2.89226 R9 2.08182 -0.00001 0.00004 -0.00003 0.00001 2.08183 R10 2.66799 0.00002 0.00009 0.00011 0.00020 2.66819 R11 2.83043 -0.00002 -0.00005 -0.00001 -0.00006 2.83036 R12 2.08724 -0.00004 0.00007 -0.00004 0.00002 2.08726 R13 2.68260 0.00001 0.00009 -0.00005 0.00003 2.68263 R14 2.04710 -0.00004 0.00006 -0.00003 0.00003 2.04713 R15 2.69394 -0.00007 -0.00012 -0.00036 -0.00048 2.69346 R16 1.84615 -0.00011 0.00004 0.00013 0.00017 1.84632 R17 1.83704 0.00000 0.00003 0.00005 0.00008 1.83712 R18 2.55114 -0.00045 0.00048 0.00007 0.00054 2.55168 R19 2.28852 -0.00033 0.00013 -0.00025 -0.00012 2.28840 R20 2.71661 -0.00001 -0.00010 -0.00002 -0.00013 2.71649 R21 2.06379 0.00001 0.00005 0.00002 0.00007 2.06386 R22 2.06441 -0.00005 0.00010 0.00001 0.00012 2.06453 R23 2.06441 -0.00002 0.00018 0.00005 0.00024 2.06464 R24 2.91886 -0.00004 0.00063 0.00069 0.00132 2.92018 R25 2.07253 -0.00036 0.00015 -0.00073 -0.00059 2.07195 R26 2.68871 0.00065 -0.00111 -0.00072 -0.00184 2.68687 R27 2.91353 0.00027 -0.00033 -0.00024 -0.00057 2.91296 R28 2.91636 0.00026 0.00034 0.00170 0.00203 2.91839 R29 2.07070 -0.00003 0.00016 -0.00003 0.00014 2.07084 R30 2.67950 -0.00002 -0.00101 -0.00135 -0.00237 2.67713 R31 2.68039 0.00088 0.00079 0.00179 0.00258 2.68297 R32 2.94778 -0.00034 0.00047 -0.00019 0.00029 2.94807 R33 2.07583 0.00001 0.00001 -0.00007 -0.00006 2.07576 R34 2.68632 0.00024 -0.00017 0.00045 0.00028 2.68660 R35 2.93061 -0.00009 0.00013 -0.00008 0.00006 2.93067 R36 2.06751 -0.00009 0.00007 -0.00016 -0.00009 2.06742 R37 2.66768 -0.00005 0.00011 -0.00003 0.00008 2.66776 R38 2.07172 -0.00001 0.00009 0.00005 0.00014 2.07186 R39 2.72978 -0.00032 0.00061 0.00015 0.00075 2.73053 R40 1.85017 0.00034 -0.00023 0.00019 -0.00004 1.85012 R41 1.84221 0.00004 -0.00002 -0.00004 -0.00006 1.84215 R42 2.52008 0.00047 0.00072 0.00129 0.00200 2.52208 R43 2.29861 -0.00043 -0.00021 -0.00069 -0.00090 2.29770 R44 2.72808 -0.00015 0.00014 -0.00024 -0.00010 2.72798 R45 2.06029 -0.00001 0.00014 0.00020 0.00034 2.06064 R46 2.06198 -0.00009 0.00010 0.00010 0.00020 2.06218 R47 2.06848 -0.00005 0.00008 -0.00006 0.00002 2.06850 R48 2.90091 0.00029 -0.00082 0.00003 -0.00079 2.90011 R49 2.07821 -0.00006 0.00034 0.00026 0.00059 2.07880 R50 2.67815 -0.00014 -0.00007 -0.00032 -0.00039 2.67775 R51 2.91044 -0.00030 0.00004 -0.00011 -0.00007 2.91036 R52 2.90981 0.00000 0.00001 -0.00017 -0.00016 2.90965 R53 2.07055 -0.00009 0.00002 -0.00025 -0.00023 2.07033 R54 2.71406 0.00000 0.00060 0.00053 0.00113 2.71520 R55 2.61665 -0.00018 -0.00030 -0.00049 -0.00079 2.61587 R56 2.93436 0.00020 -0.00028 0.00040 0.00011 2.93447 R57 2.07430 -0.00004 0.00014 0.00003 0.00017 2.07447 R58 2.70468 -0.00001 -0.00006 0.00000 -0.00006 2.70462 R59 2.91881 -0.00006 0.00033 -0.00046 -0.00013 2.91868 R60 2.06770 -0.00008 0.00020 -0.00007 0.00013 2.06783 R61 2.69802 0.00015 -0.00009 0.00022 0.00013 2.69815 R62 2.05636 -0.00004 -0.00004 -0.00025 -0.00029 2.05608 R63 1.84233 -0.00010 0.00003 -0.00006 -0.00003 1.84230 R64 1.83148 -0.00001 0.00000 0.00000 0.00000 1.83148 R65 1.84336 -0.00016 0.00021 -0.00001 0.00020 1.84356 R66 2.51669 -0.00020 0.00029 0.00025 0.00055 2.51724 R67 2.29839 -0.00026 0.00000 -0.00011 -0.00011 2.29828 R68 2.72843 -0.00018 0.00002 0.00016 0.00018 2.72861 R69 2.06300 -0.00006 0.00005 -0.00003 0.00002 2.06302 R70 2.05613 -0.00005 0.00025 0.00006 0.00030 2.05644 R71 2.06201 0.00005 0.00002 -0.00006 -0.00004 2.06197 A1 2.16346 0.00005 -0.00015 0.00006 -0.00010 2.16336 A2 2.09636 0.00002 -0.00061 -0.00018 -0.00078 2.09558 A3 2.02158 -0.00007 0.00073 0.00018 0.00091 2.02250 A4 1.94912 -0.00006 0.00020 0.00015 0.00035 1.94947 A5 1.95905 0.00000 0.00002 0.00069 0.00070 1.95975 A6 1.87301 0.00036 -0.00093 0.00070 -0.00023 1.87278 A7 1.82526 0.00010 -0.00050 -0.00082 -0.00132 1.82394 A8 1.92241 -0.00009 0.00005 -0.00040 -0.00034 1.92207 A9 1.93592 -0.00033 0.00122 -0.00038 0.00084 1.93675 A10 1.91954 0.00005 -0.00022 0.00061 0.00038 1.91993 A11 1.86702 -0.00007 0.00013 -0.00042 -0.00028 1.86674 A12 1.97355 0.00007 -0.00015 0.00046 0.00031 1.97387 A13 1.87824 0.00003 0.00051 0.00021 0.00072 1.87896 A14 1.88098 -0.00008 -0.00049 -0.00083 -0.00132 1.87966 A15 1.94258 0.00000 0.00026 -0.00002 0.00024 1.94281 A16 1.91427 0.00003 0.00020 0.00103 0.00123 1.91549 A17 1.87162 -0.00001 -0.00011 -0.00052 -0.00063 1.87099 A18 1.93967 0.00001 0.00023 0.00006 0.00029 1.93996 A19 1.91549 -0.00005 -0.00031 -0.00039 -0.00070 1.91480 A20 1.90697 0.00001 0.00012 0.00004 0.00017 1.90714 A21 1.91556 0.00001 -0.00015 -0.00024 -0.00039 1.91518 A22 2.12592 -0.00005 0.00009 0.00013 0.00022 2.12614 A23 2.07279 0.00006 0.00016 0.00022 0.00038 2.07317 A24 2.08436 -0.00002 -0.00026 -0.00031 -0.00057 2.08380 A25 2.05454 0.00000 -0.00025 0.00003 -0.00022 2.05432 A26 2.07446 -0.00004 -0.00031 0.00011 -0.00020 2.07426 A27 1.90453 0.00005 0.00012 0.00098 0.00110 1.90563 A28 1.84596 -0.00001 -0.00007 -0.00029 -0.00037 1.84559 A29 2.11177 -0.00019 0.00034 -0.00057 -0.00023 2.11154 A30 2.09540 0.00026 -0.00007 0.00061 0.00054 2.09593 A31 2.07519 -0.00007 -0.00012 -0.00001 -0.00014 2.07505 A32 2.18419 -0.00047 -0.00015 -0.00121 -0.00136 2.18283 A33 1.95813 -0.00005 -0.00001 0.00017 0.00016 1.95829 A34 1.82847 -0.00004 0.00016 0.00011 0.00027 1.82873 A35 1.93145 0.00000 -0.00025 -0.00016 -0.00041 1.93104 A36 1.90994 -0.00002 -0.00004 -0.00044 -0.00049 1.90945 A37 1.91863 0.00010 0.00022 0.00053 0.00075 1.91938 A38 1.91510 0.00001 -0.00008 -0.00025 -0.00033 1.91476 A39 1.85966 -0.00007 0.00028 0.00103 0.00133 1.86099 A40 1.92710 -0.00019 -0.00105 -0.00370 -0.00478 1.92232 A41 1.99017 -0.00015 -0.00035 -0.00272 -0.00306 1.98710 A42 1.91421 0.00018 0.00045 0.00216 0.00259 1.91680 A43 1.93015 0.00012 0.00065 0.00213 0.00277 1.93292 A44 1.84284 0.00013 0.00004 0.00122 0.00127 1.84411 A45 1.90191 0.00002 0.00078 0.00015 0.00095 1.90286 A46 1.97903 -0.00003 0.00084 0.00262 0.00338 1.98241 A47 1.98694 0.00008 -0.00111 -0.00095 -0.00203 1.98491 A48 1.90076 -0.00001 -0.00070 -0.00098 -0.00166 1.89910 A49 1.81783 -0.00038 0.00002 -0.00184 -0.00183 1.81600 A50 1.86915 0.00029 0.00007 0.00060 0.00070 1.86985 A51 1.95096 0.00005 0.00100 0.00197 0.00292 1.95389 A52 1.87760 -0.00003 -0.00009 -0.00042 -0.00049 1.87711 A53 1.96014 -0.00003 -0.00019 0.00047 0.00028 1.96042 A54 1.85994 -0.00015 -0.00005 -0.00047 -0.00051 1.85943 A55 1.87764 0.00008 -0.00075 -0.00093 -0.00166 1.87598 A56 1.93555 0.00007 0.00011 -0.00066 -0.00057 1.93498 A57 1.95272 0.00002 0.00006 -0.00031 -0.00029 1.95244 A58 1.83686 0.00009 -0.00022 -0.00048 -0.00069 1.83617 A59 1.96334 -0.00004 -0.00002 0.00103 0.00103 1.96437 A60 1.90487 -0.00005 0.00035 0.00012 0.00048 1.90536 A61 1.92955 0.00000 -0.00005 0.00028 0.00024 1.92980 A62 1.87161 -0.00003 -0.00012 -0.00073 -0.00086 1.87076 A63 1.94285 -0.00009 -0.00073 -0.00242 -0.00315 1.93969 A64 1.85224 0.00009 -0.00041 -0.00004 -0.00046 1.85177 A65 1.92960 0.00004 0.00052 0.00063 0.00115 1.93075 A66 1.87620 0.00005 0.00006 -0.00006 0.00000 1.87620 A67 1.93910 0.00003 0.00028 0.00125 0.00154 1.94064 A68 1.92112 -0.00012 0.00024 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-0.31477 D178 2.86419 0.00036 -0.00645 -0.00501 -0.01146 2.85273 D179 -2.59251 -0.00002 -0.00064 -0.00126 -0.00190 -2.59441 D180 -0.51881 0.00000 -0.00082 -0.00155 -0.00237 -0.52117 D181 1.61522 -0.00004 -0.00067 -0.00137 -0.00204 1.61319 Item Value Threshold Converged? Maximum Force 0.001223 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.139287 0.001800 NO RMS Displacement 0.029069 0.001200 NO Predicted change in Energy=-3.905197D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:15:48 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.864986 -0.390950 0.926618 2 6 0 -3.211440 0.425318 -0.614727 3 6 0 -3.344593 1.781626 0.085856 4 6 0 -3.510226 1.578031 1.593701 5 6 0 -4.542591 0.524014 1.851702 6 1 0 -4.268033 2.248956 -0.291648 7 1 0 -2.533041 1.246733 1.987834 8 1 0 -5.054335 0.503397 2.806281 9 1 0 -3.209660 0.530649 -1.699984 10 8 0 -4.314303 -0.434635 -0.341442 11 8 0 -1.994899 -0.156288 -0.179316 12 8 0 -2.226326 2.620217 -0.113729 13 1 0 -1.804833 2.395853 -0.966136 14 8 0 -3.901314 2.783438 2.233447 15 1 0 -3.244358 3.448658 1.967009 16 6 0 -5.944404 -1.403029 1.210030 17 8 0 -6.102803 -2.489067 0.423444 18 8 0 -6.712772 -1.229690 2.129816 19 6 0 -5.071095 -3.082601 -0.382600 20 1 0 -4.085966 -3.000147 0.081626 21 1 0 -5.349059 -4.136350 -0.459459 22 1 0 -5.053380 -2.632679 -1.378065 23 6 0 -0.115387 -0.430445 -1.728560 24 6 0 0.837349 -0.314883 0.498496 25 6 0 0.588703 -1.839041 0.509755 26 6 0 -0.793157 -2.209063 -0.112590 27 6 0 -1.331448 -1.083918 -1.034223 28 1 0 0.473754 -1.246662 -2.163134 29 1 0 0.555349 -2.161466 1.559285 30 1 0 -0.607368 -3.105711 -0.711263 31 1 0 -2.030700 -1.500382 -1.768839 32 1 0 0.149290 0.164542 1.203897 33 8 0 0.669437 0.277382 -0.777433 34 8 0 2.125139 0.057340 0.966232 35 8 0 1.585823 -2.554181 -0.208241 36 1 0 2.380323 -2.605192 0.361574 37 8 0 -1.752782 -2.551383 0.864593 38 1 0 -2.181498 -1.714945 1.123148 39 6 0 -0.494695 0.603538 -2.807050 40 8 0 -0.047231 0.443963 -4.054264 41 8 0 -1.250329 1.527387 -2.574853 42 6 0 1.077988 -0.399333 -4.380874 43 1 0 1.318759 -0.145810 -5.413743 44 1 0 1.930456 -0.161723 -3.742373 45 1 0 0.806405 -1.458182 -4.323975 46 6 0 3.823574 1.253387 -0.347297 47 6 0 4.562367 1.427430 1.974465 48 6 0 5.219710 0.064449 1.689992 49 6 0 4.326431 -0.885446 0.846716 50 6 0 3.244533 -0.106045 0.067287 51 1 0 4.739722 1.029865 -0.913714 52 1 0 5.428852 -0.417535 2.653856 53 1 0 4.979112 -1.393726 0.130447 54 1 0 2.940369 -0.655692 -0.821072 55 1 0 3.690791 1.296495 2.625221 56 8 0 4.143156 2.074839 0.762204 57 8 0 5.433333 2.271979 2.641042 58 1 0 6.262339 2.251227 2.128445 59 8 0 6.434267 0.378135 1.000898 60 1 0 7.048667 -0.364452 1.102808 61 8 0 3.724909 -1.915586 1.631319 62 1 0 3.025391 -1.467388 2.142718 63 6 0 2.928804 1.947986 -1.390763 64 8 0 2.154196 2.994645 -1.109902 65 8 0 2.969778 1.515281 -2.526642 66 6 0 1.753415 3.387347 0.220533 67 1 0 0.766402 3.835990 0.092710 68 1 0 1.686177 2.529367 0.886546 69 1 0 2.459109 4.116869 0.621021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1616167 0.0557519 0.0551746 Leave Link 202 at Wed Mar 26 17:15:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5346.1177866074 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:15:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.25D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 603 603 603 603 607 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:15:50 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:15:50 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.003017 0.000684 -0.001626 Rot= 1.000000 -0.000145 0.000448 0.000052 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10547061006 Leave Link 401 at Wed Mar 26 17:15:53 2014, MaxMem= 1048576000 cpu: 27.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16129517317 DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16129517317 IErMin= 1 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-03 BMatP= 2.53D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.330 Goal= None Shift= 0.000 GapD= 1.330 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.34D-04 MaxDP=9.97D-03 OVMax= 9.36D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2172.16597597518 Delta-E= -0.004680802002 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16597597518 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 2.53D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.671D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.670D-01 0.107D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.02D-03 DE=-4.68D-03 OVMax= 1.60D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 1.07D+00 E= -2172.16600151336 Delta-E= -0.000025538181 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16600151336 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-05 BMatP= 4.28D-05 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: -0.456D-01 0.605D+00 0.440D+00 Coeff-En: 0.000D+00 0.243D+00 0.757D+00 Coeff: -0.206D-01 0.407D+00 0.614D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.49D-03 DE=-2.55D-05 OVMax= 1.81D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.09D+00 2.27D-01 E= -2172.16600732760 Delta-E= -0.000005814241 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16600732760 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 4.28D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.145D-01 0.168D+00 0.446D+00 0.400D+00 Coeff-En: 0.000D+00 0.000D+00 0.468D+00 0.532D+00 Coeff: -0.145D-01 0.168D+00 0.446D+00 0.400D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=8.21D-04 DE=-5.81D-06 OVMax= 1.02D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16608885403 Delta-E= -0.000081526433 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16608885403 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 6.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=8.21D-04 DE=-8.15D-05 OVMax= 3.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -2172.16609194421 Delta-E= -0.000003090176 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16609194421 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 6.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D+00 0.618D+00 Coeff: 0.382D+00 0.618D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=3.44D-04 DE=-3.09D-06 OVMax= 5.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.47D-06 CP: 1.00D+00 9.86D-01 E= -2172.16609215786 Delta-E= -0.000000213658 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16609215786 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-02 0.485D+00 0.505D+00 Coeff: 0.964D-02 0.485D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.00D-04 DE=-2.14D-07 OVMax= 3.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.87D-07 CP: 1.00D+00 1.00D+00 5.15D-01 E= -2172.16609426192 Delta-E= -0.000002104053 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16609426192 IErMin= 4 ErrMin= 6.16D-06 ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.297D+00 0.329D+00 0.379D+00 Coeff: -0.543D-02 0.297D+00 0.329D+00 0.379D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=2.40D-05 DE=-2.10D-06 OVMax= 4.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.00D+00 5.26D-01 4.15D-01 E= -2172.16609435428 Delta-E= -0.000000092362 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16609435428 IErMin= 5 ErrMin= 4.78D-07 ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-10 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.114D+00 0.127D+00 0.157D+00 0.604D+00 Coeff: -0.241D-02 0.114D+00 0.127D+00 0.157D+00 0.604D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=2.56D-06 DE=-9.24D-08 OVMax= 4.30D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.76D-08 CP: 1.00D+00 1.00D+00 5.26D-01 4.21D-01 8.78D-01 E= -2172.16609435445 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16609435445 IErMin= 6 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-11 BMatP= 5.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-03 0.134D-01 0.150D-01 0.229D-01 0.307D+00 0.642D+00 Coeff: -0.401D-03 0.134D-01 0.150D-01 0.229D-01 0.307D+00 0.642D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=1.11D-06 DE=-1.73D-10 OVMax= 2.03D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.00D+00 5.26D-01 4.23D-01 9.24D-01 CP: 7.83D-01 E= -2172.16609435467 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16609435467 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 9.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04-0.318D-02-0.341D-02-0.171D-02 0.129D+00 0.402D+00 Coeff-Com: 0.477D+00 Coeff: -0.127D-04-0.318D-02-0.341D-02-0.171D-02 0.129D+00 0.402D+00 Coeff: 0.477D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=6.20D-07 DE=-2.15D-10 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -2172.16609435 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0087 KE= 2.153498144893D+03 PE=-1.577857005366D+04 EE= 6.106788027802D+03 Leave Link 502 at Wed Mar 26 17:18:23 2014, MaxMem= 1048576000 cpu: 1189.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:18:23 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:18:23 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:19:08 2014, MaxMem= 1048576000 cpu: 354.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.55475484D+00-1.69641714D+00-7.97278293D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272015 0.000077225 0.000271948 2 6 -0.000272970 -0.000236163 -0.000403320 3 6 0.000040328 0.000067777 0.000145874 4 6 0.000027266 -0.000105556 0.000055645 5 6 -0.000043945 -0.000000706 0.000025340 6 1 0.000060402 0.000046194 0.000000876 7 1 -0.000021924 0.000007766 -0.000027799 8 1 0.000042919 0.000005286 -0.000031759 9 1 -0.000022664 0.000055464 0.000241427 10 8 0.000235989 0.000028348 -0.000071609 11 8 -0.000328276 -0.000399623 0.000015490 12 8 0.000030250 0.000034942 -0.000226793 13 1 -0.000141482 -0.000031414 -0.000058080 14 8 -0.000058307 0.000061857 -0.000136026 15 1 0.000034640 -0.000011909 0.000095168 16 6 -0.000225918 -0.000338870 -0.000110024 17 8 0.000033240 0.000081628 0.000585920 18 8 0.000002017 -0.000013603 -0.000403121 19 6 0.000035757 0.000326937 -0.000151249 20 1 -0.000046099 -0.000132956 0.000013847 21 1 -0.000002538 0.000098348 -0.000028953 22 1 0.000055335 0.000044420 0.000079384 23 6 0.000539502 -0.000557820 -0.000402852 24 6 -0.000321609 -0.000052313 -0.000206694 25 6 -0.000374430 -0.000203867 0.000099218 26 6 0.000102491 0.000148860 0.000108434 27 6 0.000033696 -0.000028593 -0.000018056 28 1 -0.000090054 0.000200736 -0.000019839 29 1 0.000089593 0.000103637 0.000007024 30 1 -0.000083220 0.000137586 -0.000080525 31 1 -0.000089417 -0.000015488 0.000143781 32 1 0.000079651 -0.000142151 0.000033668 33 8 0.000139847 0.000508485 0.000443444 34 8 0.000376777 0.000285366 -0.000326627 35 8 -0.000170928 -0.000107096 -0.000635080 36 1 0.000223786 0.000267995 0.000329721 37 8 0.000108566 0.000106956 0.000041556 38 1 -0.000069395 0.000090977 -0.000039581 39 6 -0.000628182 -0.000218731 -0.000126298 40 8 0.000336390 0.000007418 0.000108720 41 8 0.000459461 0.000194889 0.000136519 42 6 -0.000185815 0.000132619 -0.000192641 43 1 -0.000109063 -0.000140607 0.000021221 44 1 -0.000163221 -0.000012791 0.000119801 45 1 0.000172859 -0.000020540 0.000008996 46 6 0.000198631 0.000010536 0.000125954 47 6 -0.000308476 -0.000061232 -0.000326570 48 6 0.000086329 0.000014320 0.000174197 49 6 0.000148710 0.000087187 -0.000531512 50 6 -0.000598174 -0.000604111 0.000678404 51 1 -0.000080688 0.000071604 0.000132413 52 1 -0.000018064 0.000078118 -0.000035740 53 1 -0.000070494 -0.000141952 0.000237008 54 1 0.000102703 0.000030402 -0.000090225 55 1 0.000078946 -0.000003369 0.000084038 56 8 0.000035616 0.000233976 -0.000137721 57 8 0.000023723 -0.000048864 0.000135856 58 1 -0.000132022 0.000069823 -0.000064094 59 8 -0.000027154 -0.000003201 -0.000029481 60 1 -0.000027125 -0.000003098 0.000007916 61 8 0.000042297 0.000105879 0.000313283 62 1 0.000165201 -0.000225770 -0.000192926 63 6 -0.000277747 -0.000026849 0.000207975 64 8 0.000005032 -0.000190512 0.000036580 65 8 0.000168306 0.000249250 -0.000041799 66 6 0.000237729 0.000021783 -0.000062037 67 1 0.000074113 -0.000041181 0.000011417 68 1 0.000051838 0.000042365 -0.000070235 69 1 0.000037450 -0.000016019 0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678404 RMS 0.000201091 Leave Link 716 at Wed Mar 26 17:19:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984332 RMS 0.000172804 Search for a local minimum. Step number 30 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17280D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -2.60D-05 DEPred=-3.91D-05 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.2597D+00 5.4818D-01 Trust test= 6.67D-01 RLast= 1.83D-01 DXMaxT set to 7.49D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00059 0.00258 0.00303 0.00375 0.00613 Eigenvalues --- 0.00715 0.00788 0.00921 0.00970 0.01090 Eigenvalues --- 0.01117 0.01155 0.01210 0.01319 0.01413 Eigenvalues --- 0.01450 0.01480 0.01535 0.01565 0.01596 Eigenvalues --- 0.01616 0.01696 0.01793 0.01839 0.02057 Eigenvalues --- 0.02343 0.02460 0.02735 0.02846 0.03057 Eigenvalues --- 0.03153 0.03338 0.03618 0.03926 0.04021 Eigenvalues --- 0.04158 0.04352 0.04395 0.04497 0.04579 Eigenvalues --- 0.04786 0.04826 0.04993 0.05090 0.05100 Eigenvalues --- 0.05176 0.05318 0.05418 0.05453 0.05656 Eigenvalues --- 0.05746 0.05938 0.06069 0.06185 0.06514 Eigenvalues --- 0.06624 0.06753 0.06800 0.06824 0.07059 Eigenvalues --- 0.07154 0.07226 0.07293 0.07533 0.07622 Eigenvalues --- 0.07857 0.08051 0.08618 0.09080 0.09547 Eigenvalues --- 0.09804 0.09982 0.10156 0.10215 0.10264 Eigenvalues --- 0.10771 0.10785 0.10857 0.10979 0.11521 Eigenvalues --- 0.13143 0.13749 0.14622 0.14888 0.15489 Eigenvalues --- 0.15819 0.15878 0.15916 0.15981 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16013 0.16025 Eigenvalues --- 0.16051 0.16053 0.16088 0.16220 0.16251 Eigenvalues --- 0.16558 0.16744 0.17867 0.18008 0.18435 Eigenvalues --- 0.18516 0.19205 0.19507 0.19929 0.20082 Eigenvalues --- 0.20286 0.20517 0.21067 0.21710 0.22636 Eigenvalues --- 0.23680 0.24363 0.24667 0.24960 0.25014 Eigenvalues --- 0.25091 0.25493 0.25815 0.26324 0.26436 Eigenvalues --- 0.26783 0.27381 0.27512 0.27799 0.28015 Eigenvalues --- 0.28324 0.28698 0.29457 0.29974 0.30050 Eigenvalues --- 0.30162 0.30341 0.30415 0.30598 0.30610 Eigenvalues --- 0.30750 0.30875 0.30923 0.30965 0.31064 Eigenvalues --- 0.31163 0.31242 0.31280 0.31533 0.31577 Eigenvalues --- 0.31592 0.31631 0.31698 0.31800 0.31826 Eigenvalues --- 0.31863 0.31957 0.32206 0.32709 0.33348 Eigenvalues --- 0.33821 0.34309 0.37487 0.38388 0.39480 Eigenvalues --- 0.39856 0.40815 0.40891 0.41168 0.41470 Eigenvalues --- 0.41733 0.41863 0.42093 0.42643 0.42985 Eigenvalues --- 0.43012 0.43262 0.43524 0.43953 0.44411 Eigenvalues --- 0.45230 0.46155 0.46322 0.50278 0.53124 Eigenvalues --- 0.53462 0.53562 0.53593 0.53787 0.53885 Eigenvalues --- 0.54108 0.54339 0.54404 0.56037 0.64215 Eigenvalues --- 0.65916 0.81514 0.85229 0.88985 0.89418 Eigenvalues --- 0.90288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.79528019D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.76D-05 SmlDif= 1.00D-05 RMS Error= 0.3467029010D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80057 0.41821 -0.11871 -0.15281 0.05275 Iteration 1 RMS(Cart)= 0.00588660 RMS(Int)= 0.00001245 Iteration 2 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 ITry= 1 IFail=0 DXMaxC= 3.49D-02 DCOld= 1.00D+10 DXMaxT= 7.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53313 -0.00005 0.00005 -0.00009 -0.00003 2.53310 R2 2.61380 0.00015 -0.00001 0.00029 0.00028 2.61408 R3 2.84702 0.00007 0.00003 0.00008 0.00011 2.84712 R4 2.89573 0.00000 -0.00011 0.00031 0.00020 2.89593 R5 2.06048 -0.00024 -0.00001 -0.00003 -0.00003 2.06045 R6 2.69279 -0.00033 0.00023 -0.00034 -0.00012 2.69267 R7 2.67770 -0.00001 0.00001 -0.00005 -0.00004 2.67766 R8 2.89226 0.00009 -0.00009 0.00010 0.00000 2.89226 R9 2.08183 -0.00003 0.00004 0.00003 0.00006 2.08189 R10 2.66819 -0.00005 -0.00004 -0.00012 -0.00017 2.66802 R11 2.83036 0.00000 -0.00003 -0.00007 -0.00010 2.83026 R12 2.08726 -0.00003 0.00004 0.00001 0.00005 2.08731 R13 2.68263 0.00003 0.00002 0.00000 0.00002 2.68266 R14 2.04713 -0.00005 0.00001 0.00000 0.00001 2.04714 R15 2.69346 -0.00015 0.00019 -0.00024 -0.00005 2.69341 R16 1.84632 -0.00001 -0.00009 0.00004 -0.00005 1.84628 R17 1.83712 -0.00001 0.00000 0.00001 0.00001 1.83713 R18 2.55168 -0.00063 0.00003 -0.00026 -0.00023 2.55145 R19 2.28840 -0.00031 0.00009 -0.00015 -0.00006 2.28834 R20 2.71649 -0.00006 0.00003 -0.00008 -0.00005 2.71643 R21 2.06386 -0.00004 0.00001 -0.00008 -0.00007 2.06379 R22 2.06453 -0.00009 0.00002 -0.00002 0.00000 2.06453 R23 2.06464 -0.00005 -0.00001 0.00007 0.00006 2.06470 R24 2.92018 0.00038 -0.00008 0.00124 0.00116 2.92135 R25 2.07195 -0.00019 0.00034 -0.00064 -0.00031 2.07164 R26 2.68687 0.00064 0.00027 -0.00015 0.00012 2.68700 R27 2.91296 -0.00004 -0.00013 -0.00029 -0.00042 2.91255 R28 2.91839 -0.00021 -0.00027 0.00045 0.00018 2.91857 R29 2.07084 -0.00009 0.00002 -0.00001 0.00002 2.07085 R30 2.67713 0.00002 0.00011 -0.00108 -0.00097 2.67616 R31 2.68297 0.00032 0.00002 0.00094 0.00096 2.68392 R32 2.94807 -0.00030 -0.00002 -0.00057 -0.00060 2.94748 R33 2.07576 -0.00003 0.00001 -0.00004 -0.00002 2.07574 R34 2.68660 0.00012 -0.00015 0.00040 0.00025 2.68685 R35 2.93067 -0.00039 -0.00004 -0.00026 -0.00031 2.93036 R36 2.06742 -0.00008 0.00005 -0.00005 0.00000 2.06741 R37 2.66776 -0.00008 -0.00003 -0.00005 -0.00007 2.66769 R38 2.07186 -0.00003 -0.00002 0.00008 0.00007 2.07193 R39 2.73053 -0.00035 -0.00006 -0.00033 -0.00039 2.73014 R40 1.85012 0.00036 -0.00009 0.00032 0.00023 1.85035 R41 1.84215 0.00010 -0.00003 0.00008 0.00006 1.84220 R42 2.52208 -0.00004 -0.00018 0.00093 0.00075 2.52283 R43 2.29770 -0.00011 0.00012 -0.00046 -0.00034 2.29736 R44 2.72798 -0.00021 0.00000 -0.00024 -0.00025 2.72773 R45 2.06064 -0.00008 0.00001 0.00006 0.00007 2.06071 R46 2.06218 -0.00006 -0.00007 0.00017 0.00010 2.06228 R47 2.06850 -0.00003 0.00007 -0.00006 0.00001 2.06851 R48 2.90011 0.00033 -0.00008 -0.00002 -0.00010 2.90001 R49 2.07880 -0.00015 0.00001 0.00008 0.00009 2.07889 R50 2.67775 -0.00019 0.00000 -0.00031 -0.00032 2.67744 R51 2.91036 -0.00021 -0.00009 -0.00021 -0.00030 2.91007 R52 2.90965 0.00000 -0.00015 0.00004 -0.00011 2.90955 R53 2.07033 -0.00001 0.00008 -0.00004 0.00004 2.07036 R54 2.71520 -0.00021 0.00000 0.00011 0.00012 2.71531 R55 2.61587 -0.00002 0.00001 -0.00020 -0.00019 2.61567 R56 2.93447 0.00010 -0.00013 0.00019 0.00006 2.93454 R57 2.07447 -0.00007 0.00003 0.00001 0.00004 2.07451 R58 2.70462 -0.00003 -0.00004 -0.00009 -0.00012 2.70449 R59 2.91868 0.00019 0.00042 -0.00006 0.00036 2.91904 R60 2.06783 -0.00013 0.00006 -0.00009 -0.00003 2.06780 R61 2.69815 0.00006 -0.00008 0.00014 0.00006 2.69821 R62 2.05608 0.00003 0.00007 0.00001 0.00008 2.05616 R63 1.84230 -0.00008 0.00001 -0.00011 -0.00010 1.84220 R64 1.83148 -0.00002 0.00000 -0.00002 -0.00002 1.83146 R65 1.84356 -0.00033 0.00001 -0.00027 -0.00026 1.84330 R66 2.51724 -0.00039 0.00012 -0.00004 0.00008 2.51732 R67 2.29828 -0.00004 0.00000 -0.00001 0.00000 2.29828 R68 2.72861 -0.00021 -0.00003 -0.00015 -0.00018 2.72843 R69 2.06302 -0.00008 0.00002 -0.00006 -0.00004 2.06298 R70 2.05644 -0.00008 0.00011 0.00010 0.00020 2.05664 R71 2.06197 0.00001 -0.00001 0.00002 0.00001 2.06197 A1 2.16336 0.00008 -0.00009 0.00006 -0.00002 2.16334 A2 2.09558 0.00034 -0.00023 -0.00006 -0.00029 2.09528 A3 2.02250 -0.00042 0.00036 -0.00015 0.00021 2.02270 A4 1.94947 -0.00017 -0.00003 -0.00024 -0.00026 1.94921 A5 1.95975 0.00007 -0.00030 -0.00010 -0.00040 1.95935 A6 1.87278 0.00002 0.00020 -0.00011 0.00009 1.87287 A7 1.82394 0.00010 0.00005 -0.00003 0.00003 1.82397 A8 1.92207 0.00017 0.00007 0.00041 0.00049 1.92256 A9 1.93675 -0.00019 0.00000 0.00008 0.00008 1.93683 A10 1.91993 -0.00002 -0.00008 0.00005 -0.00003 1.91990 A11 1.86674 0.00005 -0.00003 -0.00027 -0.00030 1.86643 A12 1.97387 -0.00018 0.00009 0.00020 0.00029 1.97416 A13 1.87896 0.00000 0.00006 0.00020 0.00027 1.87923 A14 1.87966 0.00023 -0.00008 0.00006 -0.00002 1.87965 A15 1.94281 -0.00009 0.00003 -0.00024 -0.00020 1.94261 A16 1.91549 0.00003 -0.00019 0.00018 -0.00001 1.91548 A17 1.87099 0.00003 0.00008 0.00014 0.00022 1.87121 A18 1.93996 -0.00005 0.00003 -0.00018 -0.00016 1.93981 A19 1.91480 -0.00005 0.00005 -0.00016 -0.00011 1.91469 A20 1.90714 0.00003 0.00001 0.00002 0.00003 1.90717 A21 1.91518 0.00002 0.00002 0.00001 0.00003 1.91520 A22 2.12614 -0.00011 -0.00001 -0.00011 -0.00012 2.12602 A23 2.07317 0.00007 0.00002 0.00029 0.00032 2.07349 A24 2.08380 0.00004 -0.00001 -0.00018 -0.00020 2.08360 A25 2.05432 -0.00002 0.00008 -0.00001 0.00006 2.05439 A26 2.07426 0.00031 -0.00024 0.00075 0.00051 2.07477 A27 1.90563 -0.00024 -0.00013 0.00018 0.00004 1.90567 A28 1.84559 0.00005 0.00002 -0.00008 -0.00006 1.84553 A29 2.11154 -0.00048 0.00056 -0.00020 0.00036 2.11189 A30 2.09593 0.00036 -0.00025 0.00028 0.00003 2.09596 A31 2.07505 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-0.31332 D178 2.85273 0.00049 0.00031 -0.00150 -0.00119 2.85154 D179 -2.59441 0.00002 -0.00379 -0.00242 -0.00621 -2.60062 D180 -0.52117 0.00004 -0.00386 -0.00243 -0.00630 -0.52747 D181 1.61319 -0.00003 -0.00380 -0.00257 -0.00637 1.60681 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.034888 0.001800 NO RMS Displacement 0.005882 0.001200 NO Predicted change in Energy=-2.228078D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:19:08 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.867264 -0.393738 0.924842 2 6 0 -3.213519 0.423009 -0.616225 3 6 0 -3.349150 1.779851 0.083078 4 6 0 -3.515378 1.577347 1.591006 5 6 0 -4.546701 0.522459 1.849315 6 1 0 -4.273079 2.245244 -0.295715 7 1 0 -2.538121 1.247416 1.986176 8 1 0 -5.059003 0.502394 2.803612 9 1 0 -3.211184 0.527636 -1.701531 10 8 0 -4.315752 -0.437675 -0.343011 11 8 0 -1.996788 -0.156806 -0.179027 12 8 0 -2.232363 2.620259 -0.116532 13 1 0 -1.810495 2.396625 -0.968918 14 8 0 -3.908211 2.782963 2.229317 15 1 0 -3.251724 3.448582 1.962700 16 6 0 -5.947348 -1.405292 1.207895 17 8 0 -6.103423 -2.493702 0.424342 18 8 0 -6.718837 -1.229292 2.124518 19 6 0 -5.071590 -3.084672 -0.383376 20 1 0 -4.087092 -3.006842 0.082896 21 1 0 -5.351452 -4.137471 -0.466132 22 1 0 -5.051816 -2.629613 -1.376497 23 6 0 -0.112697 -0.425598 -1.724120 24 6 0 0.838425 -0.311759 0.502908 25 6 0 0.591130 -1.836256 0.510200 26 6 0 -0.791146 -2.206505 -0.110290 27 6 0 -1.329520 -1.082512 -1.033004 28 1 0 0.480339 -1.239514 -2.157302 29 1 0 0.560912 -2.161442 1.558960 30 1 0 -0.606536 -3.103932 -0.708155 31 1 0 -2.026596 -1.500252 -1.769016 32 1 0 0.152907 0.165369 1.212342 33 8 0 0.666343 0.284660 -0.769959 34 8 0 2.128040 0.058568 0.968651 35 8 0 1.587990 -2.547415 -0.212359 36 1 0 2.383743 -2.598068 0.355947 37 8 0 -1.749964 -2.546469 0.868452 38 1 0 -2.178886 -1.709523 1.125128 39 6 0 -0.493281 0.606984 -2.803190 40 8 0 -0.057061 0.438609 -4.053649 41 8 0 -1.241788 1.535895 -2.569066 42 6 0 1.067306 -0.404495 -4.383099 43 1 0 1.304283 -0.153107 -5.417406 44 1 0 1.921763 -0.164961 -3.747895 45 1 0 0.797308 -1.463575 -4.322916 46 6 0 3.825659 1.251993 -0.347757 47 6 0 4.562316 1.426071 1.973913 48 6 0 5.221039 0.063786 1.689600 49 6 0 4.328611 -0.886293 0.845570 50 6 0 3.245437 -0.106554 0.067873 51 1 0 4.741541 1.027476 -0.914303 52 1 0 5.430277 -0.418085 2.653526 53 1 0 4.981562 -1.393170 0.128577 54 1 0 2.939870 -0.656220 -0.820043 55 1 0 3.689241 1.294191 2.622498 56 8 0 4.145942 2.074029 0.760895 57 8 0 5.430917 2.270862 2.643050 58 1 0 6.260484 2.252662 2.131364 59 8 0 6.435337 0.378508 1.000659 60 1 0 7.050088 -0.363821 1.102208 61 8 0 3.729322 -1.918440 1.629300 62 1 0 3.029431 -1.472438 2.141843 63 6 0 2.931236 1.947627 -1.390598 64 8 0 2.159893 2.996286 -1.108018 65 8 0 2.966835 1.512984 -2.525918 66 6 0 1.765336 3.389334 0.224069 67 1 0 0.781631 3.845998 0.099378 68 1 0 1.692866 2.530215 0.888239 69 1 0 2.477571 4.112321 0.624842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1617173 0.0557133 0.0551391 Leave Link 202 at Wed Mar 26 17:19:08 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5345.8764772822 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:19:08 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.25D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:19:09 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:19:10 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.000457 0.000334 0.000258 Rot= 1.000000 -0.000023 0.000050 -0.000037 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10552555840 Leave Link 401 at Wed Mar 26 17:19:13 2014, MaxMem= 1048576000 cpu: 27.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16584481296 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16584481296 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=2.37D-03 OVMax= 2.46D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.15D-05 CP: 1.00D+00 E= -2172.16606460620 Delta-E= -0.000219793239 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16606460620 IErMin= 2 ErrMin= 3.03D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 1.30D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-01 0.106D+01 Coeff: -0.562D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=2.38D-04 DE=-2.20D-04 OVMax= 4.37D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2172.16611311233 Delta-E= -0.000048506125 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16611311233 IErMin= 1 ErrMin= 6.21D-05 ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 9.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=2.38D-04 DE=-4.85D-05 OVMax= 7.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -2172.16611054777 Delta-E= 0.000002564563 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16611311233 IErMin= 1 ErrMin= 6.21D-05 ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 9.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D+00 0.438D+00 Coeff: 0.562D+00 0.438D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=4.39D-04 DE= 2.56D-06 OVMax= 6.50D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.63D-06 CP: 1.00D+00 9.29D-01 E= -2172.16611994617 Delta-E= -0.000009398404 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16611994617 IErMin= 3 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 9.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-01 0.249D+00 0.694D+00 Coeff: 0.568D-01 0.249D+00 0.694D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.09D-04 DE=-9.40D-06 OVMax= 2.65D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 9.48D-01 8.05D-01 E= -2172.16612075977 Delta-E= -0.000000813598 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16612075977 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.140D+00 0.478D+00 0.384D+00 Coeff: -0.195D-02 0.140D+00 0.478D+00 0.384D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.30D-07 MaxDP=7.68D-05 DE=-8.14D-07 OVMax= 8.96D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 9.51D-01 8.03D-01 4.08D-01 E= -2172.16612108933 Delta-E= -0.000000329561 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16612108933 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-09 BMatP= 4.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.701D-01 0.242D+00 0.211D+00 0.479D+00 Coeff: -0.269D-02 0.701D-01 0.242D+00 0.211D+00 0.479D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=9.75D-06 DE=-3.30D-07 OVMax= 1.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-08 CP: 1.00D+00 9.52D-01 7.98D-01 4.11D-01 5.88D-01 E= -2172.16612109386 Delta-E= -0.000000004535 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16612109386 IErMin= 6 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 5.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.236D-01 0.816D-01 0.743D-01 0.242D+00 0.580D+00 Coeff: -0.118D-02 0.236D-01 0.816D-01 0.743D-01 0.242D+00 0.580D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=1.90D-06 DE=-4.53D-09 OVMax= 5.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 9.52D-01 7.98D-01 4.12D-01 6.24D-01 CP: 7.91D-01 E= -2172.16612109425 Delta-E= -0.000000000385 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16612109425 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-03 0.671D-02 0.233D-01 0.220D-01 0.917D-01 0.336D+00 Coeff-Com: 0.521D+00 Coeff: -0.412D-03 0.671D-02 0.233D-01 0.220D-01 0.917D-01 0.336D+00 Coeff: 0.521D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.03D-06 DE=-3.85D-10 OVMax= 3.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.01D-09 CP: 1.00D+00 9.52D-01 7.98D-01 4.12D-01 6.34D-01 CP: 8.41D-01 6.74D-01 E= -2172.16612109440 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16612109440 IErMin= 8 ErrMin= 5.56D-08 ErrMax= 5.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 5.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-04-0.479D-03-0.153D-02-0.907D-03 0.959D-02 0.917D-01 Coeff-Com: 0.308D+00 0.593D+00 Coeff: -0.236D-04-0.479D-03-0.153D-02-0.907D-03 0.959D-02 0.917D-01 Coeff: 0.308D+00 0.593D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=3.48D-07 DE=-1.52D-10 OVMax= 1.11D-06 SCF Done: E(RB3LYP) = -2172.16612109 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0087 KE= 2.153500727069D+03 PE=-1.577809096426D+04 EE= 6.106547638814D+03 Leave Link 502 at Wed Mar 26 17:21:22 2014, MaxMem= 1048576000 cpu: 1031.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:21:23 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:21:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:22:06 2014, MaxMem= 1048576000 cpu: 343.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.56082401D+00-1.70129503D+00-7.99046402D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181903 0.000174859 0.000258145 2 6 -0.000236320 -0.000098623 -0.000204119 3 6 0.000108696 0.000154407 0.000083895 4 6 0.000039161 -0.000087145 0.000051819 5 6 -0.000012803 -0.000007908 0.000024889 6 1 0.000028571 0.000019640 0.000048420 7 1 -0.000016450 0.000037196 -0.000056724 8 1 0.000017728 -0.000007191 -0.000051329 9 1 0.000022928 0.000017942 0.000139538 10 8 0.000255844 -0.000023082 -0.000052671 11 8 -0.000247759 -0.000246709 -0.000117186 12 8 -0.000131522 0.000005821 -0.000075456 13 1 0.000027809 -0.000020676 -0.000040518 14 8 -0.000054890 0.000036813 -0.000123096 15 1 0.000035727 -0.000017267 0.000077592 16 6 -0.000277384 -0.000275542 -0.000227316 17 8 0.000106600 0.000015836 0.000530970 18 8 0.000047963 -0.000024621 -0.000274338 19 6 -0.000071811 0.000227955 -0.000261753 20 1 0.000026712 -0.000029184 0.000036938 21 1 -0.000018178 0.000104850 -0.000008992 22 1 0.000104989 -0.000011829 0.000130131 23 6 0.000379443 -0.000399221 -0.000350710 24 6 -0.000111642 -0.000130508 -0.000061189 25 6 -0.000347637 -0.000092951 0.000084456 26 6 0.000086076 0.000079859 0.000193237 27 6 -0.000007960 0.000036635 -0.000028245 28 1 -0.000087249 0.000156590 0.000015407 29 1 0.000071085 0.000029293 -0.000025760 30 1 -0.000057410 0.000099635 -0.000027014 31 1 -0.000034865 0.000021817 0.000105849 32 1 0.000049547 -0.000153214 0.000018625 33 8 0.000099355 0.000408630 0.000250745 34 8 0.000213235 0.000087014 -0.000318995 35 8 -0.000139064 -0.000176114 -0.000437360 36 1 0.000154613 0.000086161 0.000282120 37 8 0.000118998 -0.000018531 0.000044630 38 1 -0.000076182 0.000056026 -0.000099844 39 6 -0.000542974 -0.000316003 -0.000191779 40 8 0.000232518 0.000110933 0.000204409 41 8 0.000316373 0.000165865 0.000008974 42 6 -0.000069457 0.000122825 -0.000113208 43 1 -0.000127742 -0.000120687 0.000044469 44 1 -0.000098823 -0.000030086 0.000050350 45 1 0.000116493 -0.000019562 0.000028900 46 6 0.000242361 0.000174618 -0.000115799 47 6 -0.000344199 0.000001523 -0.000304233 48 6 0.000072839 0.000023073 0.000128493 49 6 0.000125655 0.000129695 -0.000424645 50 6 -0.000359127 -0.000541576 0.000594296 51 1 -0.000087070 0.000050211 0.000138262 52 1 -0.000022536 0.000059832 -0.000059836 53 1 -0.000082228 -0.000085727 0.000179191 54 1 0.000063389 0.000101554 -0.000064321 55 1 0.000113033 -0.000014837 0.000069663 56 8 0.000288081 0.000049258 0.000025687 57 8 0.000082383 -0.000013994 0.000151839 58 1 -0.000083074 0.000068453 -0.000076426 59 8 0.000021824 0.000039266 0.000028924 60 1 -0.000011163 -0.000011952 0.000010341 61 8 -0.000106687 0.000076873 0.000144048 62 1 0.000109857 -0.000127280 -0.000077058 63 6 -0.000677943 -0.000204352 0.000297159 64 8 0.000104206 -0.000208283 -0.000037160 65 8 0.000301358 0.000261623 -0.000064603 66 6 0.000136271 0.000158436 0.000037732 67 1 0.000049566 -0.000055178 -0.000034923 68 1 0.000009645 0.000141308 -0.000110367 69 1 -0.000020686 -0.000022492 -0.000003169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677943 RMS 0.000172482 Leave Link 716 at Wed Mar 26 17:22:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760962 RMS 0.000121129 Search for a local minimum. Step number 31 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12113D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -2.67D-05 DEPred=-2.23D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 1.2597D+00 1.7928D-01 Trust test= 1.20D+00 RLast= 5.98D-02 DXMaxT set to 7.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00058 0.00257 0.00284 0.00376 0.00608 Eigenvalues --- 0.00708 0.00790 0.00858 0.00998 0.01101 Eigenvalues --- 0.01125 0.01150 0.01218 0.01319 0.01413 Eigenvalues --- 0.01450 0.01468 0.01536 0.01566 0.01598 Eigenvalues --- 0.01617 0.01665 0.01798 0.01839 0.02060 Eigenvalues --- 0.02389 0.02466 0.02767 0.02862 0.03079 Eigenvalues --- 0.03151 0.03362 0.03662 0.03926 0.04080 Eigenvalues --- 0.04218 0.04386 0.04483 0.04527 0.04646 Eigenvalues --- 0.04780 0.04967 0.05011 0.05088 0.05107 Eigenvalues --- 0.05182 0.05363 0.05439 0.05465 0.05656 Eigenvalues --- 0.05737 0.05950 0.06075 0.06187 0.06441 Eigenvalues --- 0.06616 0.06729 0.06807 0.06880 0.07006 Eigenvalues --- 0.07144 0.07249 0.07303 0.07503 0.07621 Eigenvalues --- 0.07906 0.08049 0.08565 0.09064 0.09549 Eigenvalues --- 0.09806 0.09939 0.10119 0.10204 0.10222 Eigenvalues --- 0.10776 0.10786 0.10835 0.11076 0.11530 Eigenvalues --- 0.13094 0.13702 0.14711 0.14827 0.15432 Eigenvalues --- 0.15816 0.15884 0.15904 0.15973 0.15992 Eigenvalues --- 0.16001 0.16002 0.16008 0.16024 0.16027 Eigenvalues --- 0.16046 0.16083 0.16106 0.16176 0.16230 Eigenvalues --- 0.16397 0.16734 0.17855 0.18016 0.18421 Eigenvalues --- 0.18594 0.19194 0.19519 0.20053 0.20138 Eigenvalues --- 0.20210 0.20675 0.21046 0.21314 0.22632 Eigenvalues --- 0.23678 0.24337 0.24795 0.24949 0.25054 Eigenvalues --- 0.25085 0.25507 0.25798 0.26122 0.26632 Eigenvalues --- 0.27055 0.27412 0.27504 0.27783 0.27968 Eigenvalues --- 0.28386 0.28807 0.29570 0.29915 0.30090 Eigenvalues --- 0.30166 0.30343 0.30508 0.30596 0.30732 Eigenvalues --- 0.30868 0.30922 0.30950 0.31025 0.31109 Eigenvalues --- 0.31210 0.31246 0.31418 0.31544 0.31556 Eigenvalues --- 0.31594 0.31668 0.31735 0.31818 0.31866 Eigenvalues --- 0.31923 0.32023 0.32198 0.32771 0.33359 Eigenvalues --- 0.33837 0.34237 0.37993 0.38834 0.39580 Eigenvalues --- 0.40146 0.40482 0.40831 0.41163 0.41342 Eigenvalues --- 0.41522 0.41983 0.42117 0.42697 0.43001 Eigenvalues --- 0.43065 0.43458 0.43585 0.43919 0.44408 Eigenvalues --- 0.46093 0.46147 0.49784 0.50445 0.53130 Eigenvalues --- 0.53464 0.53585 0.53605 0.53808 0.53877 Eigenvalues --- 0.53915 0.54402 0.54658 0.60194 0.64497 Eigenvalues --- 0.66361 0.80313 0.82677 0.87087 0.89051 Eigenvalues --- 0.89539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.08313328D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.70D-05 SmlDif= 1.00D-05 RMS Error= 0.3398740865D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.70086 -0.39680 -0.40679 -0.05771 0.16043 Iteration 1 RMS(Cart)= 0.01600046 RMS(Int)= 0.00007911 Iteration 2 RMS(Cart)= 0.00015748 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000564 ITry= 1 IFail=0 DXMaxC= 9.30D-02 DCOld= 1.00D+10 DXMaxT= 7.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53310 -0.00007 -0.00007 -0.00008 -0.00015 2.53295 R2 2.61408 0.00005 0.00025 0.00012 0.00037 2.61445 R3 2.84712 0.00005 0.00009 0.00027 0.00036 2.84748 R4 2.89593 0.00012 0.00042 0.00020 0.00062 2.89655 R5 2.06045 -0.00014 0.00001 -0.00009 -0.00008 2.06037 R6 2.69267 -0.00036 -0.00031 -0.00043 -0.00074 2.69193 R7 2.67766 -0.00013 -0.00013 -0.00019 -0.00032 2.67733 R8 2.89226 0.00004 0.00005 -0.00003 0.00002 2.89228 R9 2.08189 -0.00003 0.00002 -0.00002 0.00000 2.08189 R10 2.66802 -0.00008 -0.00008 -0.00022 -0.00030 2.66773 R11 2.83026 0.00002 -0.00005 0.00008 0.00003 2.83029 R12 2.08731 -0.00004 0.00000 -0.00005 -0.00005 2.08726 R13 2.68266 0.00000 -0.00001 0.00007 0.00006 2.68272 R14 2.04714 -0.00005 -0.00001 -0.00005 -0.00006 2.04708 R15 2.69341 -0.00007 -0.00017 -0.00020 -0.00038 2.69304 R16 1.84628 0.00005 0.00002 0.00010 0.00012 1.84640 R17 1.83713 -0.00001 0.00001 0.00000 0.00001 1.83714 R18 2.55145 -0.00051 -0.00022 -0.00037 -0.00059 2.55086 R19 2.28834 -0.00024 -0.00015 -0.00010 -0.00025 2.28809 R20 2.71643 -0.00003 -0.00004 -0.00003 -0.00008 2.71635 R21 2.06379 0.00004 -0.00005 0.00014 0.00008 2.06387 R22 2.06453 -0.00009 -0.00002 -0.00014 -0.00015 2.06437 R23 2.06470 -0.00012 0.00004 -0.00031 -0.00027 2.06443 R24 2.92135 0.00011 0.00090 0.00073 0.00163 2.92298 R25 2.07164 -0.00017 -0.00053 -0.00014 -0.00067 2.07097 R26 2.68700 0.00038 -0.00004 0.00010 0.00006 2.68706 R27 2.91255 -0.00001 -0.00026 -0.00084 -0.00110 2.91144 R28 2.91857 0.00004 0.00058 0.00050 0.00108 2.91965 R29 2.07085 -0.00009 -0.00002 -0.00009 -0.00011 2.07075 R30 2.67616 0.00012 -0.00094 -0.00063 -0.00158 2.67458 R31 2.68392 0.00019 0.00103 0.00094 0.00198 2.68590 R32 2.94748 -0.00022 -0.00052 -0.00065 -0.00116 2.94631 R33 2.07574 -0.00004 -0.00004 -0.00010 -0.00014 2.07560 R34 2.68685 0.00014 0.00036 0.00036 0.00072 2.68757 R35 2.93036 -0.00011 -0.00021 0.00019 -0.00002 2.93034 R36 2.06741 -0.00008 -0.00007 -0.00006 -0.00012 2.06729 R37 2.66769 -0.00008 -0.00005 -0.00012 -0.00018 2.66751 R38 2.07193 -0.00006 0.00006 -0.00009 -0.00004 2.07189 R39 2.73014 -0.00031 -0.00028 -0.00062 -0.00089 2.72925 R40 1.85035 0.00028 0.00026 0.00038 0.00064 1.85099 R41 1.84220 0.00005 0.00004 0.00008 0.00013 1.84233 R42 2.52283 -0.00019 0.00083 0.00007 0.00090 2.52373 R43 2.29736 -0.00006 -0.00043 -0.00025 -0.00068 2.29668 R44 2.72773 -0.00013 -0.00025 -0.00037 -0.00063 2.72711 R45 2.06071 -0.00010 0.00008 -0.00017 -0.00009 2.06062 R46 2.06228 -0.00006 0.00010 0.00001 0.00011 2.06239 R47 2.06851 -0.00001 -0.00004 0.00014 0.00010 2.06861 R48 2.90001 0.00038 0.00003 0.00042 0.00045 2.90046 R49 2.07889 -0.00015 0.00009 -0.00021 -0.00012 2.07877 R50 2.67744 -0.00002 -0.00029 -0.00009 -0.00038 2.67706 R51 2.91007 0.00003 -0.00020 0.00021 0.00000 2.91007 R52 2.90955 -0.00001 -0.00005 -0.00006 -0.00011 2.90943 R53 2.07036 -0.00005 -0.00006 -0.00005 -0.00012 2.07024 R54 2.71531 -0.00020 0.00015 -0.00010 0.00005 2.71536 R55 2.61567 0.00007 -0.00023 0.00005 -0.00018 2.61550 R56 2.93454 0.00015 0.00021 0.00035 0.00056 2.93510 R57 2.07451 -0.00009 0.00001 -0.00010 -0.00009 2.07442 R58 2.70449 0.00000 -0.00007 -0.00010 -0.00018 2.70432 R59 2.91904 -0.00003 -0.00003 -0.00003 -0.00006 2.91898 R60 2.06780 -0.00012 -0.00008 -0.00019 -0.00027 2.06754 R61 2.69821 0.00007 0.00014 0.00023 0.00037 2.69859 R62 2.05616 -0.00002 -0.00003 0.00000 -0.00003 2.05613 R63 1.84220 -0.00003 -0.00009 -0.00001 -0.00010 1.84210 R64 1.83146 0.00000 -0.00002 0.00001 -0.00001 1.83145 R65 1.84330 -0.00018 -0.00021 -0.00019 -0.00040 1.84290 R66 2.51732 -0.00017 0.00004 -0.00004 0.00000 2.51731 R67 2.29828 -0.00003 -0.00004 0.00004 -0.00001 2.29827 R68 2.72843 -0.00008 -0.00010 -0.00028 -0.00038 2.72805 R69 2.06298 -0.00006 -0.00005 -0.00010 -0.00015 2.06283 R70 2.05664 -0.00018 0.00010 -0.00015 -0.00005 2.05659 R71 2.06197 -0.00003 0.00000 -0.00008 -0.00008 2.06189 A1 2.16334 0.00008 0.00004 -0.00003 0.00000 2.16334 A2 2.09528 0.00039 -0.00012 0.00057 0.00045 2.09573 A3 2.02270 -0.00048 0.00001 -0.00051 -0.00050 2.02220 A4 1.94921 -0.00007 -0.00016 0.00013 -0.00002 1.94919 A5 1.95935 0.00005 -0.00001 0.00003 0.00002 1.95937 A6 1.87287 0.00019 0.00028 -0.00009 0.00019 1.87306 A7 1.82397 0.00008 -0.00015 0.00038 0.00023 1.82420 A8 1.92256 0.00004 0.00017 0.00030 0.00047 1.92302 A9 1.93683 -0.00030 -0.00013 -0.00075 -0.00089 1.93594 A10 1.91990 -0.00003 0.00019 -0.00025 -0.00006 1.91984 A11 1.86643 0.00000 -0.00032 -0.00007 -0.00038 1.86605 A12 1.97416 0.00000 0.00032 0.00036 0.00068 1.97484 A13 1.87923 0.00000 0.00016 -0.00008 0.00008 1.87931 A14 1.87965 0.00007 -0.00016 0.00003 -0.00014 1.87951 A15 1.94261 -0.00004 -0.00018 -0.00002 -0.00020 1.94241 A16 1.91548 0.00004 0.00030 0.00012 0.00042 1.91590 A17 1.87121 -0.00001 0.00000 -0.00008 -0.00008 1.87113 A18 1.93981 -0.00004 -0.00012 -0.00009 -0.00021 1.93960 A19 1.91469 -0.00003 -0.00016 0.00011 -0.00004 1.91464 A20 1.90717 0.00002 0.00000 -0.00006 -0.00006 1.90711 A21 1.91520 0.00002 -0.00003 0.00000 -0.00003 1.91517 A22 2.12602 -0.00011 -0.00005 -0.00008 -0.00013 2.12590 A23 2.07349 0.00004 0.00025 0.00014 0.00039 2.07388 A24 2.08360 0.00007 -0.00019 -0.00006 -0.00025 2.08335 A25 2.05439 0.00002 0.00005 -0.00008 -0.00003 2.05436 A26 2.07477 0.00028 0.00047 0.00062 0.00108 2.07585 A27 1.90567 0.00000 0.00034 0.00086 0.00120 1.90687 A28 1.84553 0.00003 -0.00011 0.00010 -0.00001 1.84552 A29 2.11189 -0.00046 -0.00013 0.00017 0.00004 2.11193 A30 2.09596 0.00031 0.00025 0.00020 0.00045 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-0.31332 0.00009 -0.00263 -0.00185 -0.00448 -0.31780 D178 2.85154 0.00045 -0.00186 0.00426 0.00240 2.85394 D179 -2.60062 0.00003 -0.00361 -0.00519 -0.00880 -2.60942 D180 -0.52747 -0.00001 -0.00371 -0.00569 -0.00940 -0.53687 D181 1.60681 0.00002 -0.00373 -0.00527 -0.00900 1.59782 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.093003 0.001800 NO RMS Displacement 0.016000 0.001200 NO Predicted change in Energy=-2.173819D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:22:06 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.873517 -0.396419 0.912532 2 6 0 -3.211600 0.427018 -0.615837 3 6 0 -3.348526 1.780448 0.090506 4 6 0 -3.523430 1.569678 1.596328 5 6 0 -4.557190 0.514495 1.843548 6 1 0 -4.269622 2.249350 -0.290855 7 1 0 -2.548699 1.236665 1.995057 8 1 0 -5.073589 0.489398 2.795477 9 1 0 -3.203077 0.537775 -1.700464 10 8 0 -4.316471 -0.432975 -0.353347 11 8 0 -1.999051 -0.158158 -0.174736 12 8 0 -2.229737 2.620510 -0.097917 13 1 0 -1.801212 2.400609 -0.948025 14 8 0 -3.918532 2.772303 2.238936 15 1 0 -3.258845 3.438187 1.980993 16 6 0 -5.955453 -1.409428 1.184085 17 8 0 -6.096520 -2.502108 0.404172 18 8 0 -6.737662 -1.234385 2.091583 19 6 0 -5.054962 -3.082425 -0.398700 20 1 0 -4.075546 -3.006096 0.078499 21 1 0 -5.330829 -4.135207 -0.493185 22 1 0 -5.026593 -2.618906 -1.387534 23 6 0 -0.109525 -0.418359 -1.713284 24 6 0 0.838169 -0.311485 0.514654 25 6 0 0.590345 -1.836492 0.515751 26 6 0 -0.791133 -2.205432 -0.105750 27 6 0 -1.328053 -1.080912 -1.028655 28 1 0 0.490192 -1.227498 -2.145319 29 1 0 0.560733 -2.165155 1.563365 30 1 0 -0.606921 -3.102545 -0.704090 31 1 0 -2.022541 -1.498066 -1.767411 32 1 0 0.158035 0.161515 1.231904 33 8 0 0.658034 0.294416 -0.751675 34 8 0 2.131262 0.055227 0.976790 35 8 0 1.587908 -2.545287 -0.208911 36 1 0 2.382931 -2.597852 0.360827 37 8 0 -1.750828 -2.544719 0.872230 38 1 0 -2.183030 -1.708060 1.124557 39 6 0 -0.492868 0.613980 -2.790776 40 8 0 -0.085260 0.426455 -4.048651 41 8 0 -1.223333 1.554960 -2.549827 42 6 0 1.034794 -0.418333 -4.386907 43 1 0 1.255067 -0.178463 -5.427572 44 1 0 1.898415 -0.170850 -3.767234 45 1 0 0.768534 -1.477375 -4.310612 46 6 0 3.824697 1.245641 -0.349872 47 6 0 4.563184 1.428735 1.969475 48 6 0 5.223359 0.066209 1.690055 49 6 0 4.331740 -0.887624 0.848862 50 6 0 3.245099 -0.111321 0.072631 51 1 0 4.739041 1.017699 -0.917410 52 1 0 5.432674 -0.411761 2.655849 53 1 0 4.984362 -1.394973 0.132117 54 1 0 2.937850 -0.663552 -0.813090 55 1 0 3.689447 1.298148 2.617325 56 8 0 4.149539 2.072761 0.753402 57 8 0 5.429933 2.276562 2.636979 58 1 0 6.258288 2.262003 2.123323 59 8 0 6.437556 0.379725 1.000580 60 1 0 7.052555 -0.362078 1.104381 61 8 0 3.736185 -1.920058 1.635414 62 1 0 3.037618 -1.475130 2.150287 63 6 0 2.929409 1.937972 -1.394172 64 8 0 2.171383 2.997923 -1.117762 65 8 0 2.956581 1.494455 -2.526285 66 6 0 1.787666 3.407168 0.212396 67 1 0 0.812889 3.881969 0.086047 68 1 0 1.699467 2.553672 0.881845 69 1 0 2.514384 4.118560 0.607764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1619600 0.0556688 0.0551279 Leave Link 202 at Wed Mar 26 17:22:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5345.8587669437 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:22:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.29D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:22:08 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:22:08 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.001635 -0.001084 -0.000031 Rot= 1.000000 -0.000166 0.000199 -0.000035 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10559239990 Leave Link 401 at Wed Mar 26 17:22:11 2014, MaxMem= 1048576000 cpu: 27.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16452412972 DIIS: error= 7.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16452412972 IErMin= 1 ErrMin= 7.57D-04 ErrMax= 7.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-04 BMatP= 8.25D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=5.89D-03 OVMax= 5.67D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.10D-05 CP: 1.00D+00 E= -2172.16605553479 Delta-E= -0.001531405069 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16605553479 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 8.25D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01 0.107D+01 Coeff: -0.682D-01 0.107D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=9.02D-04 DE=-1.53D-03 OVMax= 1.02D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.07D+00 E= -2172.16606400177 Delta-E= -0.000008466982 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16606400177 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: -0.458D-01 0.603D+00 0.443D+00 Coeff-En: 0.000D+00 0.240D+00 0.760D+00 Coeff: -0.227D-01 0.420D+00 0.603D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.05D-03 DE=-8.47D-06 OVMax= 1.28D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.38D-06 CP: 1.00D+00 1.08D+00 2.29D-01 E= -2172.16606400520 Delta-E= -0.000000003432 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16606400520 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.142D-01 0.163D+00 0.452D+00 0.399D+00 Coeff-En: 0.000D+00 0.000D+00 0.500D+00 0.500D+00 Coeff: -0.142D-01 0.163D+00 0.452D+00 0.399D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=5.66D-04 DE=-3.43D-09 OVMax= 6.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16614031196 Delta-E= -0.000076306758 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16614031196 IErMin= 1 ErrMin= 6.42D-05 ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 5.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=5.66D-04 DE=-7.63D-05 OVMax= 2.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 E= -2172.16614494671 Delta-E= -0.000004634748 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16614494671 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 5.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D+00 0.877D+00 Coeff: 0.123D+00 0.877D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=2.22D-04 DE=-4.63D-06 OVMax= 2.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.01D+00 E= -2172.16614420540 Delta-E= 0.000000741306 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16614494671 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 5.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.625D+00 0.379D+00 Coeff: -0.401D-02 0.625D+00 0.379D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.56D-04 DE= 7.41D-07 OVMax= 1.89D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.40D-07 CP: 1.00D+00 1.01D+00 3.87D-01 E= -2172.16614536175 Delta-E= -0.000001156346 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16614536175 IErMin= 4 ErrMin= 3.58D-06 ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 5.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.383D+00 0.245D+00 0.378D+00 Coeff: -0.537D-02 0.383D+00 0.245D+00 0.378D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.34D-05 DE=-1.16D-06 OVMax= 2.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.01D+00 3.94D-01 4.79D-01 E= -2172.16614538621 Delta-E= -0.000000024455 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16614538621 IErMin= 5 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.137D+00 0.888D-01 0.174D+00 0.602D+00 Coeff: -0.217D-02 0.137D+00 0.888D-01 0.174D+00 0.602D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=2.47D-06 DE=-2.45D-08 OVMax= 3.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.01D+00 3.94D-01 5.01D-01 8.74D-01 E= -2172.16614538643 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16614538643 IErMin= 6 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 5.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.130D-01 0.897D-02 0.338D-01 0.315D+00 0.629D+00 Coeff: -0.315D-03 0.130D-01 0.897D-02 0.338D-01 0.315D+00 0.629D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=8.32D-07 DE=-2.24D-10 OVMax= 1.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.01D+00 3.94D-01 5.07D-01 9.08D-01 CP: 7.62D-01 E= -2172.16614538643 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16614538643 IErMin= 7 ErrMin= 6.15D-08 ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 8.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-05-0.420D-02-0.246D-02 0.312D-02 0.112D+00 0.320D+00 Coeff-Com: 0.572D+00 Coeff: 0.631D-05-0.420D-02-0.246D-02 0.312D-02 0.112D+00 0.320D+00 Coeff: 0.572D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=3.55D-07 DE=-4.55D-12 OVMax= 6.52D-07 SCF Done: E(RB3LYP) = -2172.16614539 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0087 KE= 2.153505113186D+03 PE=-1.577806074017D+04 EE= 6.106530714659D+03 Leave Link 502 at Wed Mar 26 17:24:19 2014, MaxMem= 1048576000 cpu: 1019.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:24:20 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:24:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:25:15 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.57303035D+00-1.68555439D+00-7.92019668D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062902 0.000250802 0.000096768 2 6 -0.000192971 0.000045067 -0.000047062 3 6 0.000141402 0.000111863 -0.000059221 4 6 0.000037026 -0.000068973 0.000062063 5 6 0.000039760 -0.000019396 0.000012072 6 1 -0.000000223 0.000001582 0.000060439 7 1 -0.000005127 0.000037954 -0.000053624 8 1 -0.000028415 -0.000010639 -0.000039073 9 1 -0.000005251 0.000018570 0.000059065 10 8 0.000095407 -0.000005096 0.000004551 11 8 -0.000066963 -0.000099180 -0.000061515 12 8 -0.000143937 0.000009543 0.000000217 13 1 0.000026576 -0.000092915 -0.000009137 14 8 -0.000044457 0.000018276 -0.000097211 15 1 0.000028605 -0.000026455 0.000058921 16 6 0.000171127 -0.000415371 0.000032379 17 8 0.000059684 0.000014226 0.000220052 18 8 -0.000124807 0.000168074 -0.000166774 19 6 -0.000164257 0.000036044 -0.000261234 20 1 0.000019025 -0.000006721 0.000007284 21 1 -0.000040326 0.000064385 0.000009147 22 1 0.000098869 -0.000035054 0.000092855 23 6 0.000142031 0.000007089 0.000071731 24 6 0.000289050 -0.000056700 0.000431337 25 6 -0.000056708 0.000078339 0.000066786 26 6 0.000013734 0.000066633 0.000053134 27 6 -0.000004674 0.000047529 -0.000051808 28 1 -0.000031505 0.000102344 0.000105906 29 1 0.000041367 0.000020851 -0.000037809 30 1 -0.000002968 0.000035211 -0.000028736 31 1 0.000006185 0.000010777 0.000035871 32 1 -0.000051770 -0.000143896 -0.000008579 33 8 0.000253537 0.000138285 -0.000154675 34 8 -0.000204250 0.000025781 -0.000349744 35 8 0.000047766 -0.000180058 -0.000030352 36 1 -0.000025216 0.000056275 0.000014735 37 8 0.000082033 -0.000049955 0.000083318 38 1 -0.000029946 0.000037584 -0.000051521 39 6 -0.000468469 -0.000625748 -0.000327710 40 8 0.000169231 0.000392559 0.000251274 41 8 0.000203834 0.000283743 -0.000001263 42 6 0.000093941 -0.000080425 -0.000172052 43 1 -0.000111397 -0.000089968 0.000007479 44 1 -0.000027921 -0.000025270 0.000007538 45 1 0.000071810 -0.000006454 -0.000008528 46 6 0.000093419 0.000138500 -0.000281996 47 6 -0.000251929 0.000077950 -0.000322553 48 6 0.000072484 -0.000005217 0.000076378 49 6 -0.000067697 0.000041797 -0.000089502 50 6 -0.000123815 -0.000301185 0.000373443 51 1 -0.000031157 0.000011902 0.000042190 52 1 -0.000021563 -0.000003092 -0.000045480 53 1 -0.000036031 -0.000007614 0.000059565 54 1 -0.000006640 0.000104746 -0.000080803 55 1 0.000071509 -0.000003054 0.000026064 56 8 0.000239934 -0.000169065 0.000241738 57 8 0.000095873 0.000087335 0.000190373 58 1 -0.000023283 -0.000001857 -0.000039606 59 8 0.000026557 0.000026103 0.000000307 60 1 0.000000842 -0.000007110 0.000004648 61 8 -0.000058046 -0.000034390 -0.000021041 62 1 -0.000010004 -0.000001498 -0.000041759 63 6 -0.000330279 0.000226198 0.000250859 64 8 0.000027365 -0.000353852 -0.000070261 65 8 0.000128962 -0.000049145 -0.000085526 66 6 0.000025172 0.000198089 0.000039687 67 1 0.000009257 -0.000026618 0.000005221 68 1 -0.000009978 0.000042665 -0.000049916 69 1 -0.000058495 -0.000032694 -0.000009324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625748 RMS 0.000135453 Leave Link 716 at Wed Mar 26 17:25:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469591 RMS 0.000087916 Search for a local minimum. Step number 32 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87916D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -2.43D-05 DEPred=-2.17D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.2597D+00 3.6161D-01 Trust test= 1.12D+00 RLast= 1.21D-01 DXMaxT set to 7.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00034 0.00251 0.00331 0.00385 0.00603 Eigenvalues --- 0.00695 0.00787 0.00831 0.00999 0.01103 Eigenvalues --- 0.01131 0.01138 0.01247 0.01396 0.01408 Eigenvalues --- 0.01449 0.01457 0.01533 0.01567 0.01600 Eigenvalues --- 0.01617 0.01721 0.01797 0.02057 0.02121 Eigenvalues --- 0.02386 0.02486 0.02785 0.02872 0.03092 Eigenvalues --- 0.03149 0.03351 0.03688 0.03936 0.04077 Eigenvalues --- 0.04202 0.04391 0.04497 0.04549 0.04645 Eigenvalues --- 0.04802 0.04935 0.05019 0.05087 0.05117 Eigenvalues --- 0.05187 0.05346 0.05392 0.05469 0.05653 Eigenvalues --- 0.05728 0.05960 0.06052 0.06179 0.06373 Eigenvalues --- 0.06600 0.06651 0.06802 0.06860 0.07004 Eigenvalues --- 0.07153 0.07248 0.07335 0.07499 0.07623 Eigenvalues --- 0.07891 0.08052 0.08543 0.09091 0.09548 Eigenvalues --- 0.09797 0.09925 0.10113 0.10198 0.10224 Eigenvalues --- 0.10778 0.10787 0.10814 0.11110 0.11523 Eigenvalues --- 0.13079 0.13718 0.14696 0.14832 0.15510 Eigenvalues --- 0.15787 0.15874 0.15919 0.15947 0.15989 Eigenvalues --- 0.16001 0.16002 0.16010 0.16021 0.16030 Eigenvalues --- 0.16059 0.16074 0.16104 0.16181 0.16231 Eigenvalues --- 0.16334 0.16787 0.17809 0.18058 0.18443 Eigenvalues --- 0.18595 0.19189 0.19713 0.20041 0.20111 Eigenvalues --- 0.20196 0.20692 0.20970 0.21686 0.22590 Eigenvalues --- 0.23675 0.24320 0.24864 0.24921 0.25032 Eigenvalues --- 0.25197 0.25508 0.25781 0.26044 0.26633 Eigenvalues --- 0.27133 0.27488 0.27703 0.27879 0.27906 Eigenvalues --- 0.28415 0.28843 0.29631 0.29813 0.30144 Eigenvalues --- 0.30168 0.30333 0.30490 0.30600 0.30735 Eigenvalues --- 0.30866 0.30924 0.30954 0.31027 0.31121 Eigenvalues --- 0.31211 0.31244 0.31412 0.31545 0.31571 Eigenvalues --- 0.31595 0.31671 0.31776 0.31816 0.31880 Eigenvalues --- 0.31926 0.31990 0.32233 0.32763 0.33367 Eigenvalues --- 0.34151 0.34386 0.38017 0.38617 0.39588 Eigenvalues --- 0.40240 0.40300 0.40849 0.41229 0.41348 Eigenvalues --- 0.41657 0.41968 0.42130 0.42693 0.43001 Eigenvalues --- 0.43106 0.43439 0.43541 0.44046 0.44405 Eigenvalues --- 0.46055 0.46144 0.49295 0.50279 0.53226 Eigenvalues --- 0.53465 0.53586 0.53602 0.53777 0.53892 Eigenvalues --- 0.53959 0.54402 0.54566 0.57984 0.64590 Eigenvalues --- 0.66591 0.81498 0.85550 0.88689 0.89423 Eigenvalues --- 0.91946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.13860139D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.89D-05 SmlDif= 1.00D-05 RMS Error= 0.2998904858D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.88442 0.66926 -0.40680 -0.25901 0.11213 Iteration 1 RMS(Cart)= 0.02068019 RMS(Int)= 0.00011825 Iteration 2 RMS(Cart)= 0.00021816 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000814 ITry= 1 IFail=0 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 7.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53295 -0.00005 -0.00002 -0.00010 -0.00013 2.53282 R2 2.61445 -0.00001 0.00012 0.00012 0.00024 2.61468 R3 2.84748 0.00010 -0.00004 0.00010 0.00006 2.84754 R4 2.89655 -0.00002 0.00007 0.00029 0.00037 2.89692 R5 2.06037 -0.00006 0.00001 -0.00006 -0.00005 2.06032 R6 2.69193 -0.00009 -0.00006 -0.00074 -0.00080 2.69113 R7 2.67733 0.00008 0.00002 0.00010 0.00012 2.67745 R8 2.89228 0.00004 0.00005 0.00023 0.00028 2.89256 R9 2.08189 -0.00002 0.00002 0.00000 0.00002 2.08191 R10 2.66773 -0.00015 -0.00002 -0.00022 -0.00024 2.66748 R11 2.83029 0.00003 -0.00005 0.00015 0.00010 2.83040 R12 2.08726 -0.00003 0.00002 -0.00005 -0.00002 2.08723 R13 2.68272 -0.00002 0.00000 0.00000 0.00000 2.68272 R14 2.04708 -0.00002 0.00002 0.00001 0.00002 2.04710 R15 2.69304 0.00003 -0.00011 -0.00032 -0.00044 2.69260 R16 1.84640 0.00004 0.00002 0.00017 0.00019 1.84659 R17 1.83714 -0.00002 0.00001 -0.00003 -0.00003 1.83712 R18 2.55086 -0.00009 -0.00001 -0.00034 -0.00035 2.55051 R19 2.28809 -0.00002 -0.00004 -0.00013 -0.00017 2.28791 R20 2.71635 0.00000 -0.00004 -0.00009 -0.00014 2.71622 R21 2.06387 0.00002 -0.00005 0.00023 0.00019 2.06406 R22 2.06437 -0.00005 0.00002 -0.00010 -0.00007 2.06430 R23 2.06443 -0.00010 0.00009 -0.00023 -0.00014 2.06429 R24 2.92298 0.00010 0.00065 0.00087 0.00153 2.92451 R25 2.07097 -0.00014 -0.00027 -0.00045 -0.00072 2.07025 R26 2.68706 0.00009 -0.00024 -0.00012 -0.00038 2.68668 R27 2.91144 0.00011 -0.00009 -0.00042 -0.00051 2.91093 R28 2.91965 -0.00010 0.00022 0.00033 0.00055 2.92020 R29 2.07075 -0.00004 0.00003 -0.00001 0.00001 2.07076 R30 2.67458 0.00020 -0.00060 -0.00045 -0.00106 2.67353 R31 2.68590 -0.00047 0.00045 0.00008 0.00053 2.68643 R32 2.94631 -0.00003 -0.00013 -0.00046 -0.00059 2.94573 R33 2.07560 -0.00005 0.00000 -0.00003 -0.00004 2.07556 R34 2.68757 0.00009 0.00013 0.00044 0.00057 2.68814 R35 2.93034 0.00008 -0.00013 0.00050 0.00038 2.93072 R36 2.06729 -0.00001 -0.00001 0.00000 -0.00001 2.06729 R37 2.66751 -0.00001 0.00000 -0.00011 -0.00011 2.66740 R38 2.07189 -0.00003 0.00007 0.00001 0.00008 2.07197 R39 2.72925 -0.00026 -0.00002 -0.00066 -0.00068 2.72857 R40 1.85099 -0.00002 0.00008 0.00031 0.00038 1.85138 R41 1.84233 0.00003 0.00002 0.00009 0.00011 1.84244 R42 2.52373 -0.00005 0.00055 0.00018 0.00073 2.52446 R43 2.29668 0.00010 -0.00022 -0.00015 -0.00038 2.29631 R44 2.72711 0.00016 -0.00005 -0.00016 -0.00021 2.72690 R45 2.06062 -0.00005 0.00007 -0.00005 0.00002 2.06064 R46 2.06239 -0.00003 0.00011 0.00022 0.00033 2.06271 R47 2.06861 -0.00002 -0.00003 0.00009 0.00006 2.06867 R48 2.90046 0.00008 -0.00015 0.00038 0.00022 2.90068 R49 2.07877 -0.00005 0.00011 -0.00011 0.00000 2.07877 R50 2.67706 0.00008 -0.00015 0.00002 -0.00014 2.67692 R51 2.91007 0.00007 -0.00013 0.00022 0.00009 2.91016 R52 2.90943 0.00006 0.00001 0.00014 0.00015 2.90958 R53 2.07024 -0.00004 -0.00001 -0.00011 -0.00012 2.07012 R54 2.71536 -0.00017 0.00015 -0.00026 -0.00011 2.71526 R55 2.61550 0.00017 -0.00014 0.00016 0.00002 2.61551 R56 2.93510 0.00009 0.00003 0.00050 0.00053 2.93563 R57 2.07442 -0.00005 0.00004 -0.00007 -0.00003 2.07440 R58 2.70432 0.00003 -0.00004 -0.00001 -0.00005 2.70427 R59 2.91898 -0.00017 0.00002 -0.00086 -0.00084 2.91814 R60 2.06754 -0.00005 0.00001 -0.00014 -0.00013 2.06740 R61 2.69859 0.00001 0.00002 0.00024 0.00026 2.69885 R62 2.05613 0.00002 0.00000 0.00008 0.00008 2.05621 R63 1.84210 0.00000 -0.00005 -0.00003 -0.00008 1.84202 R64 1.83145 0.00001 -0.00001 0.00000 -0.00001 1.83143 R65 1.84290 -0.00002 -0.00008 -0.00013 -0.00021 1.84268 R66 2.51731 -0.00014 0.00005 -0.00035 -0.00030 2.51701 R67 2.29827 0.00010 0.00000 0.00016 0.00016 2.29843 R68 2.72805 0.00006 -0.00002 -0.00019 -0.00021 2.72784 R69 2.06283 -0.00002 -0.00001 -0.00002 -0.00003 2.06280 R70 2.05659 -0.00006 0.00009 -0.00015 -0.00005 2.05654 R71 2.06189 -0.00006 0.00002 -0.00001 0.00001 2.06190 A1 2.16334 -0.00001 0.00002 0.00016 0.00017 2.16351 A2 2.09573 0.00011 -0.00017 0.00108 0.00091 2.09664 A3 2.02220 -0.00010 0.00008 -0.00124 -0.00116 2.02104 A4 1.94919 0.00002 -0.00009 0.00042 0.00032 1.94951 A5 1.95937 0.00001 -0.00005 0.00035 0.00030 1.95967 A6 1.87306 -0.00007 -0.00020 -0.00055 -0.00075 1.87231 A7 1.82420 -0.00002 -0.00011 0.00021 0.00010 1.82430 A8 1.92302 0.00002 0.00021 0.00044 0.00065 1.92367 A9 1.93594 0.00004 0.00027 -0.00085 -0.00058 1.93536 A10 1.91984 -0.00002 0.00001 -0.00041 -0.00040 1.91943 A11 1.86605 0.00003 -0.00010 0.00022 0.00012 1.86617 A12 1.97484 -0.00004 0.00002 0.00008 0.00009 1.97493 A13 1.87931 -0.00003 0.00019 -0.00020 -0.00001 1.87930 A14 1.87951 0.00006 -0.00001 0.00047 0.00045 1.87996 A15 1.94241 0.00000 -0.00009 -0.00018 -0.00027 1.94214 A16 1.91590 0.00000 0.00009 0.00011 0.00020 1.91610 A17 1.87113 0.00000 0.00006 -0.00005 0.00001 1.87114 A18 1.93960 -0.00002 -0.00005 -0.00005 -0.00009 1.93950 A19 1.91464 0.00002 -0.00013 0.00025 0.00012 1.91476 A20 1.90711 -0.00001 0.00004 -0.00024 -0.00020 1.90691 A21 1.91517 0.00001 -0.00002 -0.00002 -0.00003 1.91514 A22 2.12590 -0.00002 -0.00003 -0.00009 -0.00012 2.12577 A23 2.07388 -0.00003 0.00015 0.00007 0.00022 2.07410 A24 2.08335 0.00005 -0.00012 0.00003 -0.00009 2.08326 A25 2.05436 0.00005 -0.00004 -0.00032 -0.00037 2.05399 A26 2.07585 0.00028 0.00029 0.00128 0.00157 2.07742 A27 1.90687 -0.00009 -0.00004 0.00033 0.00029 1.90716 A28 1.84552 0.00000 -0.00005 0.00009 0.00003 1.84556 A29 2.11193 0.00015 -0.00005 -0.00085 -0.00091 2.11102 A30 2.09641 -0.00013 0.00011 0.00046 0.00057 2.09698 A31 2.07436 -0.00003 -0.00004 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-0.00107 -0.31887 D178 2.85394 0.00007 -0.00171 -0.00591 -0.00762 2.84633 D179 -2.60942 0.00003 -0.00022 0.00236 0.00213 -2.60729 D180 -0.53687 -0.00001 -0.00019 0.00207 0.00188 -0.53499 D181 1.59782 0.00001 -0.00031 0.00221 0.00190 1.59972 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.109847 0.001800 NO RMS Displacement 0.020704 0.001200 NO Predicted change in Energy=-1.532937D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:25:15 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.878581 -0.395415 0.894639 2 6 0 -3.203596 0.436305 -0.614031 3 6 0 -3.340353 1.783932 0.103768 4 6 0 -3.526846 1.559485 1.606369 5 6 0 -4.565887 0.505530 1.836422 6 1 0 -4.256944 2.259951 -0.279652 7 1 0 -2.556083 1.219657 2.008971 8 1 0 -5.089012 0.473360 2.784473 9 1 0 -3.185941 0.556648 -1.697501 10 8 0 -4.313352 -0.421563 -0.368004 11 8 0 -1.997212 -0.157671 -0.167617 12 8 0 -2.217350 2.621463 -0.069263 13 1 0 -1.779322 2.402985 -0.914999 14 8 0 -3.922782 2.757321 2.257359 15 1 0 -3.257599 3.422742 2.012736 16 6 0 -5.966279 -1.407193 1.147270 17 8 0 -6.098521 -2.495451 0.359984 18 8 0 -6.763905 -1.232125 2.041119 19 6 0 -5.045204 -3.072214 -0.429873 20 1 0 -4.073305 -3.000726 0.063399 21 1 0 -5.321087 -4.123916 -0.535268 22 1 0 -5.000221 -2.602616 -1.415132 23 6 0 -0.101705 -0.413653 -1.699642 24 6 0 0.840571 -0.309910 0.529881 25 6 0 0.592188 -1.835118 0.527463 26 6 0 -0.788349 -2.203084 -0.095928 27 6 0 -1.323034 -1.078647 -1.020564 28 1 0 0.502873 -1.220748 -2.127734 29 1 0 0.562063 -2.165276 1.574573 30 1 0 -0.604114 -3.100517 -0.693776 31 1 0 -2.015161 -1.495936 -1.761516 32 1 0 0.163866 0.160646 1.251976 33 8 0 0.656087 0.301647 -0.732471 34 8 0 2.136065 0.054137 0.988251 35 8 0 1.590445 -2.543434 -0.197307 36 1 0 2.386137 -2.594091 0.372018 37 8 0 -1.749571 -2.540889 0.880982 38 1 0 -2.183716 -1.704024 1.129488 39 6 0 -0.483014 0.617867 -2.778250 40 8 0 -0.106571 0.409340 -4.042924 41 8 0 -1.182644 1.579971 -2.530319 42 6 0 0.998494 -0.449305 -4.394844 43 1 0 1.196939 -0.225304 -5.443419 44 1 0 1.877387 -0.200697 -3.797180 45 1 0 0.726689 -1.505353 -4.298740 46 6 0 3.819664 1.243235 -0.353630 47 6 0 4.569955 1.437747 1.960504 48 6 0 5.230396 0.074441 1.685102 49 6 0 4.336458 -0.884385 0.851560 50 6 0 3.244807 -0.112843 0.078504 51 1 0 4.730081 1.013851 -0.926876 52 1 0 5.443692 -0.398335 2.652564 53 1 0 4.986340 -1.393730 0.133851 54 1 0 2.934121 -0.668613 -0.803852 55 1 0 3.698818 1.309359 2.612172 56 8 0 4.152558 2.076112 0.742797 57 8 0 5.438252 2.289559 2.620904 58 1 0 6.263598 2.275712 2.102485 59 8 0 6.441748 0.385725 0.989687 60 1 0 7.057511 -0.355301 1.094448 61 8 0 3.745627 -1.914991 1.644301 62 1 0 3.050374 -1.468806 2.162346 63 6 0 2.915644 1.929095 -1.394743 64 8 0 2.159688 2.990368 -1.118505 65 8 0 2.928334 1.474704 -2.522883 66 6 0 1.786075 3.406191 0.212369 67 1 0 0.809336 3.878303 0.091349 68 1 0 1.704920 2.556137 0.887022 69 1 0 2.514621 4.121060 0.597997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1625535 0.0556414 0.0551779 Leave Link 202 at Wed Mar 26 17:25:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5348.0183531402 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:25:15 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.32D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:25:18 2014, MaxMem= 1048576000 cpu: 25.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:25:19 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.000547 0.001131 -0.000722 Rot= 1.000000 -0.000161 0.000345 0.000023 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10550456820 Leave Link 401 at Wed Mar 26 17:25:26 2014, MaxMem= 1048576000 cpu: 58.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16355300961 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16355300961 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 GapD= 1.329 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.83D-05 MaxDP=9.63D-03 OVMax= 7.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.83D-05 CP: 1.00D+00 E= -2172.16598557093 Delta-E= -0.002432561324 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16598557093 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.650D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.650D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.22D-03 DE=-2.43D-03 OVMax= 1.91D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.07D+00 E= -2172.16598992973 Delta-E= -0.000004358792 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16598992973 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 Coeff-Com: -0.491D-01 0.649D+00 0.400D+00 Coeff-En: 0.000D+00 0.448D+00 0.552D+00 Coeff: -0.208D-01 0.533D+00 0.487D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.53D-03 DE=-4.36D-06 OVMax= 2.19D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 1.08D+00 2.76D-01 E= -2172.16600920752 Delta-E= -0.000019277792 Rises=F Damp=F DIIS: error= 9.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16600920752 IErMin= 4 ErrMin= 9.64D-05 ErrMax= 9.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.164D+00 0.363D+00 0.488D+00 Coeff: -0.148D-01 0.164D+00 0.363D+00 0.488D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=5.61D-04 DE=-1.93D-05 OVMax= 8.65D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2172.16613831308 Delta-E= -0.000129105565 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16613831308 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-06 BMatP= 5.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=5.61D-04 DE=-1.29D-04 OVMax= 2.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -2172.16614272798 Delta-E= -0.000004414896 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16614272798 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 5.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D+00 0.795D+00 Coeff: 0.205D+00 0.795D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=2.61D-04 DE=-4.41D-06 OVMax= 3.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.00D+00 E= -2172.16614185808 Delta-E= 0.000000869903 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16614272798 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.588D+00 0.412D+00 Coeff: -0.128D-03 0.588D+00 0.412D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.92D-04 DE= 8.70D-07 OVMax= 2.78D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.68D-07 CP: 1.00D+00 1.01D+00 4.12D-01 E= -2172.16614352962 Delta-E= -0.000001671547 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16614352962 IErMin= 4 ErrMin= 5.31D-06 ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.362D+00 0.268D+00 0.375D+00 Coeff: -0.549D-02 0.362D+00 0.268D+00 0.375D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=2.54D-05 DE=-1.67D-06 OVMax= 3.77D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.01D+00 4.25D-01 4.54D-01 E= -2172.16614357579 Delta-E= -0.000000046168 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16614357579 IErMin= 5 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-10 BMatP= 5.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.136D+00 0.101D+00 0.164D+00 0.602D+00 Coeff: -0.235D-02 0.136D+00 0.101D+00 0.164D+00 0.602D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=3.32D-06 DE=-4.62D-08 OVMax= 4.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.49D-08 CP: 1.00D+00 1.01D+00 4.25D-01 4.60D-01 8.73D-01 E= -2172.16614357619 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16614357619 IErMin= 6 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 5.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-03 0.195D-01 0.149D-01 0.334D-01 0.339D+00 0.594D+00 Coeff: -0.455D-03 0.195D-01 0.149D-01 0.334D-01 0.339D+00 0.594D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.28D-06 DE=-3.98D-10 OVMax= 3.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.01D+00 4.25D-01 4.66D-01 9.11D-01 CP: 7.27D-01 E= -2172.16614357594 Delta-E= 0.000000000247 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16614357619 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-04-0.241D-02-0.158D-02 0.277D-02 0.137D+00 0.353D+00 Coeff-Com: 0.511D+00 Coeff: -0.308D-04-0.241D-02-0.158D-02 0.277D-02 0.137D+00 0.353D+00 Coeff: 0.511D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=6.47D-07 DE= 2.47D-10 OVMax= 1.84D-06 SCF Done: E(RB3LYP) = -2172.16614358 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0087 KE= 2.153505565167D+03 PE=-1.578238895779D+04 EE= 6.108698895911D+03 Leave Link 502 at Wed Mar 26 17:28:25 2014, MaxMem= 1048576000 cpu: 1424.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:28:25 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:28:25 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:29:26 2014, MaxMem= 1048576000 cpu: 483.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.57426356D+00-1.69074291D+00-7.75014028D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020379 0.000143789 0.000158055 2 6 -0.000014158 0.000056020 0.000142556 3 6 0.000030187 -0.000000204 -0.000068973 4 6 0.000013643 -0.000054686 0.000068168 5 6 0.000055770 -0.000022178 -0.000027116 6 1 0.000019205 -0.000011552 0.000062136 7 1 -0.000012796 0.000041578 -0.000051556 8 1 -0.000035111 -0.000013982 -0.000032378 9 1 0.000030706 0.000060439 -0.000089106 10 8 0.000013937 0.000012663 0.000045683 11 8 0.000040509 0.000134853 -0.000092062 12 8 -0.000048995 -0.000091976 -0.000198353 13 1 0.000174435 -0.000013687 -0.000114191 14 8 -0.000018993 0.000005551 -0.000083243 15 1 0.000016521 -0.000001394 0.000057364 16 6 -0.000328005 0.000105121 -0.000422808 17 8 0.000275386 -0.000139603 0.000186345 18 8 0.000093798 0.000054944 0.000155357 19 6 -0.000171792 -0.000156100 -0.000227317 20 1 0.000011733 0.000025530 0.000032671 21 1 -0.000015242 0.000032547 -0.000008335 22 1 0.000066780 -0.000027722 0.000082796 23 6 -0.000222044 0.000313091 0.000170732 24 6 0.000415836 -0.000035717 0.000528682 25 6 0.000124825 0.000119614 0.000071658 26 6 -0.000029867 0.000028794 0.000010749 27 6 0.000038866 -0.000119683 -0.000089621 28 1 0.000072221 0.000036993 0.000027928 29 1 0.000008202 -0.000013964 -0.000070816 30 1 0.000023376 0.000012910 -0.000017370 31 1 0.000051905 0.000032680 -0.000007675 32 1 -0.000087232 -0.000112676 -0.000042035 33 8 -0.000007020 -0.000225218 -0.000272483 34 8 -0.000356462 0.000044824 -0.000204391 35 8 0.000098972 -0.000147525 0.000170072 36 1 -0.000186816 0.000024069 -0.000045337 37 8 -0.000033714 -0.000057733 0.000050802 38 1 -0.000019945 -0.000018872 -0.000033077 39 6 0.000206128 0.000105924 -0.000042079 40 8 0.000081405 0.000180661 0.000062064 41 8 -0.000380987 -0.000122239 0.000367284 42 6 0.000040746 -0.000053832 -0.000111509 43 1 -0.000059346 -0.000069737 0.000018562 44 1 -0.000060180 -0.000047706 0.000014144 45 1 0.000053197 -0.000002780 0.000054370 46 6 0.000272585 0.000329552 -0.000521715 47 6 -0.000140453 0.000132290 -0.000364104 48 6 0.000070375 -0.000047855 0.000047857 49 6 -0.000041149 0.000022378 0.000147033 50 6 -0.000020000 -0.000094465 0.000051962 51 1 0.000002816 -0.000063882 0.000014422 52 1 -0.000019081 -0.000045770 -0.000042347 53 1 0.000008586 0.000038113 0.000018924 54 1 -0.000004401 0.000142623 -0.000026099 55 1 0.000009525 0.000001208 0.000007873 56 8 0.000146441 -0.000276737 0.000380632 57 8 0.000082610 0.000095170 0.000219250 58 1 0.000028529 -0.000025045 -0.000013968 59 8 -0.000012442 0.000016940 -0.000017526 60 1 0.000009059 -0.000007082 0.000000862 61 8 0.000139120 -0.000079778 -0.000068301 62 1 -0.000128549 0.000002637 -0.000063343 63 6 -0.001050373 -0.000342504 0.000332479 64 8 0.000206700 -0.000150217 -0.000094293 65 8 0.000517654 0.000082592 -0.000213272 66 6 0.000067531 0.000241598 0.000025455 67 1 0.000014103 -0.000003363 0.000011381 68 1 -0.000036148 0.000042712 -0.000028840 69 1 -0.000072244 -0.000022945 0.000009330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050373 RMS 0.000159364 Leave Link 716 at Wed Mar 26 17:29:26 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770952 RMS 0.000152374 Search for a local minimum. Step number 33 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15237D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 DE= 1.81D-06 DEPred=-1.53D-05 R=-1.18D-01 Trust test=-1.18D-01 RLast= 1.18D-01 DXMaxT set to 3.75D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00048 0.00221 0.00294 0.00390 0.00590 Eigenvalues --- 0.00685 0.00779 0.00847 0.00999 0.01080 Eigenvalues --- 0.01131 0.01154 0.01257 0.01392 0.01406 Eigenvalues --- 0.01448 0.01451 0.01536 0.01562 0.01599 Eigenvalues --- 0.01625 0.01755 0.01807 0.02050 0.02248 Eigenvalues --- 0.02446 0.02484 0.02823 0.03002 0.03137 Eigenvalues --- 0.03209 0.03622 0.03766 0.03978 0.04077 Eigenvalues --- 0.04259 0.04388 0.04498 0.04543 0.04775 Eigenvalues --- 0.04920 0.05004 0.05034 0.05075 0.05132 Eigenvalues --- 0.05219 0.05345 0.05383 0.05473 0.05671 Eigenvalues --- 0.05772 0.05890 0.06041 0.06183 0.06348 Eigenvalues --- 0.06595 0.06649 0.06805 0.06916 0.07018 Eigenvalues --- 0.07153 0.07245 0.07328 0.07536 0.07628 Eigenvalues --- 0.07883 0.08074 0.08546 0.09103 0.09550 Eigenvalues --- 0.09793 0.09946 0.10111 0.10208 0.10225 Eigenvalues --- 0.10779 0.10786 0.10798 0.11110 0.11515 Eigenvalues --- 0.13090 0.13725 0.14684 0.14913 0.15548 Eigenvalues --- 0.15759 0.15853 0.15912 0.15943 0.15990 Eigenvalues --- 0.16001 0.16007 0.16012 0.16014 0.16038 Eigenvalues --- 0.16041 0.16075 0.16102 0.16210 0.16234 Eigenvalues --- 0.16317 0.16808 0.17768 0.18053 0.18467 Eigenvalues --- 0.18592 0.19182 0.19617 0.20042 0.20099 Eigenvalues --- 0.20163 0.20887 0.20963 0.21556 0.22677 Eigenvalues --- 0.23675 0.24512 0.24796 0.24885 0.25059 Eigenvalues --- 0.25141 0.25586 0.25752 0.26026 0.26631 Eigenvalues --- 0.27048 0.27530 0.27656 0.27818 0.27906 Eigenvalues --- 0.28344 0.28904 0.29627 0.29742 0.30139 Eigenvalues --- 0.30172 0.30330 0.30487 0.30601 0.30732 Eigenvalues --- 0.30862 0.30927 0.30944 0.31035 0.31115 Eigenvalues --- 0.31208 0.31244 0.31415 0.31516 0.31548 Eigenvalues --- 0.31593 0.31674 0.31785 0.31816 0.31881 Eigenvalues --- 0.31919 0.31988 0.32248 0.32767 0.33363 Eigenvalues --- 0.34147 0.34340 0.37857 0.38445 0.39606 Eigenvalues --- 0.40062 0.40560 0.40874 0.41280 0.41335 Eigenvalues --- 0.41642 0.42054 0.42104 0.42688 0.43002 Eigenvalues --- 0.43141 0.43425 0.43565 0.44090 0.44408 Eigenvalues --- 0.46058 0.46130 0.47964 0.50288 0.53322 Eigenvalues --- 0.53481 0.53599 0.53633 0.53774 0.53890 Eigenvalues --- 0.53964 0.54403 0.54646 0.58468 0.65440 Eigenvalues --- 0.74131 0.80657 0.84944 0.88783 0.89421 Eigenvalues --- 0.93062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.27061077D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.60D-05 SmlDif= 1.00D-05 RMS Error= 0.2839497158D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.49052 0.64339 -0.30751 -0.03391 0.20751 Iteration 1 RMS(Cart)= 0.01342179 RMS(Int)= 0.00004279 Iteration 2 RMS(Cart)= 0.00008345 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000688 ITry= 1 IFail=0 DXMaxC= 5.95D-02 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53282 0.00000 0.00005 -0.00011 -0.00005 2.53277 R2 2.61468 -0.00003 -0.00015 0.00005 -0.00010 2.61459 R3 2.84754 0.00009 0.00007 0.00020 0.00027 2.84781 R4 2.89692 -0.00034 -0.00023 0.00011 -0.00012 2.89679 R5 2.06032 0.00009 -0.00005 0.00000 -0.00005 2.06027 R6 2.69113 0.00000 0.00032 -0.00027 0.00005 2.69118 R7 2.67745 -0.00005 -0.00004 0.00011 0.00007 2.67752 R8 2.89256 -0.00001 -0.00015 0.00013 -0.00002 2.89253 R9 2.08191 -0.00004 -0.00002 -0.00004 -0.00006 2.08185 R10 2.66748 0.00007 0.00007 -0.00025 -0.00018 2.66730 R11 2.83040 0.00004 -0.00002 0.00003 0.00001 2.83041 R12 2.08723 -0.00004 -0.00001 -0.00009 -0.00010 2.08713 R13 2.68272 -0.00001 -0.00001 -0.00004 -0.00004 2.68268 R14 2.04710 -0.00001 -0.00003 -0.00003 -0.00005 2.04705 R15 2.69260 -0.00024 0.00028 0.00003 0.00031 2.69291 R16 1.84659 0.00018 -0.00011 0.00010 -0.00001 1.84658 R17 1.83712 -0.00001 0.00000 -0.00002 -0.00002 1.83709 R18 2.55051 0.00016 0.00003 -0.00017 -0.00014 2.55037 R19 2.28791 0.00006 0.00009 -0.00003 0.00006 2.28797 R20 2.71622 0.00004 0.00009 0.00001 0.00011 2.71632 R21 2.06406 0.00003 -0.00009 0.00012 0.00004 2.06409 R22 2.06430 -0.00003 -0.00001 -0.00012 -0.00013 2.06417 R23 2.06429 -0.00009 -0.00002 -0.00020 -0.00023 2.06406 R24 2.92451 -0.00041 -0.00104 0.00000 -0.00104 2.92347 R25 2.07025 0.00000 0.00045 -0.00039 0.00007 2.07031 R26 2.68668 -0.00037 0.00056 0.00004 0.00060 2.68729 R27 2.91093 -0.00021 0.00030 0.00006 0.00036 2.91129 R28 2.92020 0.00004 -0.00059 -0.00013 -0.00071 2.91949 R29 2.07076 -0.00002 -0.00005 -0.00004 -0.00010 2.07066 R30 2.67353 0.00007 0.00099 0.00024 0.00124 2.67477 R31 2.68643 -0.00040 -0.00071 -0.00060 -0.00131 2.68512 R32 2.94573 0.00018 0.00018 -0.00011 0.00007 2.94580 R33 2.07556 -0.00007 0.00002 -0.00010 -0.00008 2.07548 R34 2.68814 -0.00006 -0.00030 0.00018 -0.00011 2.68803 R35 2.93072 0.00013 -0.00015 0.00020 0.00004 2.93076 R36 2.06729 0.00000 0.00001 -0.00001 -0.00001 2.06728 R37 2.66740 0.00007 0.00003 0.00002 0.00004 2.66745 R38 2.07197 -0.00004 -0.00008 -0.00005 -0.00013 2.07184 R39 2.72857 0.00018 0.00014 -0.00039 -0.00025 2.72832 R40 1.85138 -0.00018 -0.00014 0.00001 -0.00013 1.85125 R41 1.84244 -0.00002 -0.00004 0.00003 -0.00001 1.84243 R42 2.52446 -0.00002 -0.00080 0.00019 -0.00060 2.52386 R43 2.29631 0.00020 0.00035 -0.00001 0.00034 2.29664 R44 2.72690 0.00007 0.00009 0.00021 0.00029 2.72719 R45 2.06064 -0.00004 -0.00011 -0.00008 -0.00019 2.06045 R46 2.06271 -0.00005 -0.00021 -0.00008 -0.00030 2.06242 R47 2.06867 -0.00001 -0.00002 -0.00003 -0.00006 2.06861 R48 2.90068 0.00007 0.00013 0.00023 0.00037 2.90105 R49 2.07877 0.00001 -0.00016 -0.00006 -0.00021 2.07856 R50 2.67692 0.00018 0.00016 0.00018 0.00034 2.67726 R51 2.91016 0.00012 0.00002 -0.00012 -0.00010 2.91006 R52 2.90958 0.00004 -0.00004 0.00017 0.00013 2.90971 R53 2.07012 0.00000 0.00009 -0.00010 -0.00001 2.07011 R54 2.71526 -0.00015 -0.00019 -0.00038 -0.00058 2.71468 R55 2.61551 0.00021 0.00016 0.00027 0.00043 2.61595 R56 2.93563 -0.00004 -0.00023 0.00019 -0.00004 2.93559 R57 2.07440 -0.00002 -0.00004 -0.00008 -0.00012 2.07427 R58 2.70427 0.00001 0.00003 0.00003 0.00007 2.70434 R59 2.91814 0.00000 0.00039 -0.00041 -0.00003 2.91811 R60 2.06740 -0.00002 0.00001 -0.00010 -0.00009 2.06731 R61 2.69885 -0.00003 -0.00012 0.00013 0.00001 2.69886 R62 2.05621 -0.00005 0.00000 -0.00002 -0.00002 2.05619 R63 1.84202 0.00003 0.00005 -0.00002 0.00003 1.84204 R64 1.83143 0.00001 0.00001 0.00001 0.00001 1.83145 R65 1.84268 0.00006 0.00006 -0.00002 0.00004 1.84272 R66 2.51701 -0.00003 0.00002 -0.00042 -0.00039 2.51662 R67 2.29843 0.00017 -0.00006 0.00012 0.00006 2.29849 R68 2.72784 0.00010 0.00005 -0.00003 0.00002 2.72786 R69 2.06280 -0.00001 0.00000 -0.00008 -0.00008 2.06272 R70 2.05654 -0.00005 -0.00008 0.00003 -0.00005 2.05648 R71 2.06190 -0.00006 -0.00001 -0.00009 -0.00010 2.06180 A1 2.16351 -0.00005 -0.00006 0.00007 0.00001 2.16352 A2 2.09664 -0.00003 -0.00019 0.00026 0.00007 2.09671 A3 2.02104 0.00008 0.00030 -0.00033 -0.00003 2.02101 A4 1.94951 -0.00017 -0.00020 -0.00031 -0.00051 1.94900 A5 1.95967 0.00013 -0.00023 0.00031 0.00008 1.95976 A6 1.87231 -0.00013 0.00044 0.00026 0.00070 1.87301 A7 1.82430 0.00002 0.00025 -0.00003 0.00022 1.82452 A8 1.92367 0.00002 -0.00028 -0.00003 -0.00031 1.92336 A9 1.93536 0.00014 -0.00001 -0.00022 -0.00024 1.93513 A10 1.91943 -0.00001 0.00012 0.00005 0.00017 1.91960 A11 1.86617 0.00006 0.00000 0.00004 0.00004 1.86621 A12 1.97493 -0.00022 -0.00007 -0.00013 -0.00020 1.97473 A13 1.87930 -0.00005 -0.00018 -0.00028 -0.00046 1.87884 A14 1.87996 0.00022 0.00003 0.00031 0.00033 1.88029 A15 1.94214 0.00002 0.00010 0.00001 0.00011 1.94225 A16 1.91610 -0.00005 -0.00030 -0.00003 -0.00032 1.91578 A17 1.87114 0.00001 0.00008 0.00001 0.00009 1.87123 A18 1.93950 0.00000 -0.00001 -0.00009 -0.00010 1.93940 A19 1.91476 0.00000 0.00010 0.00025 0.00034 1.91511 A20 1.90691 0.00004 0.00005 -0.00017 -0.00012 1.90679 A21 1.91514 0.00000 0.00009 0.00004 0.00012 1.91526 A22 2.12577 0.00003 0.00002 -0.00005 -0.00003 2.12575 A23 2.07410 -0.00006 -0.00019 -0.00011 -0.00031 2.07379 A24 2.08326 0.00003 0.00017 0.00016 0.00033 2.08359 A25 2.05399 -0.00006 0.00022 0.00018 0.00040 2.05439 A26 2.07742 -0.00068 -0.00070 0.00033 -0.00038 2.07705 A27 1.90716 0.00017 -0.00022 0.00006 -0.00016 1.90700 A28 1.84556 0.00004 0.00007 0.00000 0.00007 1.84562 A29 2.11102 0.00034 0.00046 0.00032 0.00078 2.11181 A30 2.09698 -0.00031 -0.00035 -0.00037 -0.00072 2.09626 A31 2.07453 -0.00002 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0.00437 0.01116 2.85749 D179 -2.60729 0.00000 -0.00079 -0.00160 -0.00240 -2.60969 D180 -0.53499 -0.00005 -0.00063 -0.00172 -0.00235 -0.53734 D181 1.59972 0.00001 -0.00064 -0.00181 -0.00245 1.59727 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.059521 0.001800 NO RMS Displacement 0.013418 0.001200 NO Predicted change in Energy=-1.500854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:29:26 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.874184 -0.393738 0.906471 2 6 0 -3.207711 0.430541 -0.616067 3 6 0 -3.343646 1.782513 0.093532 4 6 0 -3.521964 1.567827 1.598538 5 6 0 -4.558539 0.514118 1.840563 6 1 0 -4.263413 2.253895 -0.287913 7 1 0 -2.548687 1.232145 1.998395 8 1 0 -5.077848 0.487823 2.790858 9 1 0 -3.196532 0.544282 -1.700309 10 8 0 -4.313954 -0.428406 -0.358136 11 8 0 -1.997375 -0.158261 -0.173388 12 8 0 -2.223507 2.621184 -0.091352 13 1 0 -1.791097 2.399318 -0.939087 14 8 0 -3.916502 2.769394 2.243421 15 1 0 -3.252477 3.433686 1.992703 16 6 0 -5.959360 -1.405416 1.170937 17 8 0 -6.095246 -2.498757 0.391481 18 8 0 -6.750548 -1.226458 2.069763 19 6 0 -5.048720 -3.078621 -0.405204 20 1 0 -4.073253 -3.008025 0.081146 21 1 0 -5.327534 -4.129843 -0.506901 22 1 0 -5.009387 -2.610692 -1.391365 23 6 0 -0.105429 -0.417075 -1.708962 24 6 0 0.840066 -0.313121 0.519934 25 6 0 0.592450 -1.838073 0.518345 26 6 0 -0.789143 -2.205407 -0.103174 27 6 0 -1.325067 -1.080572 -1.026641 28 1 0 0.495969 -1.224981 -2.140082 29 1 0 0.563456 -2.168024 1.565507 30 1 0 -0.605842 -3.102474 -0.701851 31 1 0 -2.018648 -1.497612 -1.766267 32 1 0 0.160032 0.157192 1.238976 33 8 0 0.659172 0.295840 -0.744926 34 8 0 2.133136 0.053468 0.980966 35 8 0 1.589913 -2.546404 -0.207386 36 1 0 2.385689 -2.596650 0.361743 37 8 0 -1.748998 -2.543592 0.874981 38 1 0 -2.183434 -1.706925 1.123633 39 6 0 -0.488162 0.615952 -2.785896 40 8 0 -0.091472 0.423332 -4.046560 41 8 0 -1.206170 1.565320 -2.540550 42 6 0 1.019009 -0.430533 -4.393667 43 1 0 1.225603 -0.200361 -5.439224 44 1 0 1.891961 -0.183049 -3.787179 45 1 0 0.749100 -1.487740 -4.305642 46 6 0 3.821415 1.245669 -0.349907 47 6 0 4.562637 1.431353 1.967918 48 6 0 5.225086 0.069648 1.689072 49 6 0 4.334156 -0.886380 0.849162 50 6 0 3.245074 -0.112248 0.075105 51 1 0 4.734515 1.019326 -0.919868 52 1 0 5.435859 -0.407127 2.655050 53 1 0 4.986589 -1.393062 0.131957 54 1 0 2.936987 -0.664296 -0.810480 55 1 0 3.689824 1.299462 2.616628 56 8 0 4.148158 2.074160 0.751912 57 8 0 5.428233 2.280992 2.635107 58 1 0 6.255236 2.269838 2.119244 59 8 0 6.438196 0.384644 0.998336 60 1 0 7.054359 -0.356213 1.102005 61 8 0 3.741078 -1.919943 1.636369 62 1 0 3.042504 -1.476200 2.152073 63 6 0 2.920697 1.934167 -1.392061 64 8 0 2.160419 2.991883 -1.115038 65 8 0 2.946493 1.489210 -2.523764 66 6 0 1.782143 3.404159 0.215636 67 1 0 0.805133 3.875174 0.092906 68 1 0 1.700245 2.552353 0.887941 69 1 0 2.508424 4.119118 0.605194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1621361 0.0556864 0.0551803 Leave Link 202 at Wed Mar 26 17:29:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5347.2850452680 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:29:27 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.30D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 617 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:29:30 2014, MaxMem= 1048576000 cpu: 25.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:29:30 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000469 -0.000207 0.000616 Rot= 1.000000 0.000094 -0.000164 0.000025 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10568124603 Leave Link 401 at Wed Mar 26 17:29:37 2014, MaxMem= 1048576000 cpu: 58.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16509147479 DIIS: error= 7.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16509147479 IErMin= 1 ErrMin= 7.23D-04 ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-04 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=6.67D-05 MaxDP=5.76D-03 OVMax= 4.80D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.67D-05 CP: 1.00D+00 E= -2172.16605884197 Delta-E= -0.000967367177 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16605884197 IErMin= 2 ErrMin= 6.57D-05 ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 5.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.106D+01 Coeff: -0.572D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.63D-04 DE=-9.67D-04 OVMax= 1.60D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.06D+00 E= -2172.16605270232 Delta-E= 0.000006139653 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16605884197 IErMin= 2 ErrMin= 6.57D-05 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 1.24D-05 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 Coeff-Com: -0.500D-01 0.675D+00 0.375D+00 Coeff-En: 0.000D+00 0.608D+00 0.392D+00 Coeff: -0.223D-01 0.638D+00 0.384D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=8.69D-04 DE= 6.14D-06 OVMax= 1.44D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2172.16615363997 Delta-E= -0.000100937656 Rises=F Damp=F DIIS: error= 6.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16615363997 IErMin= 1 ErrMin= 6.38D-05 ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=8.69D-04 DE=-1.01D-04 OVMax= 1.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 E= -2172.16615091018 Delta-E= 0.000002729795 Rises=F Damp=F DIIS: error= 8.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16615363997 IErMin= 1 ErrMin= 6.38D-05 ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D+00 0.421D+00 Coeff: 0.579D+00 0.421D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=7.03D-04 DE= 2.73D-06 OVMax= 1.07D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.06D-06 CP: 1.00D+00 9.53D-01 E= -2172.16615879423 Delta-E= -0.000007884049 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16615879423 IErMin= 3 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.291D+00 0.712D+00 Coeff: -0.299D-02 0.291D+00 0.712D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.05D-04 DE=-7.88D-06 OVMax= 3.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 9.76D-01 7.19D-01 E= -2172.16616038165 Delta-E= -0.000001587427 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16616038165 IErMin= 4 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.157D+00 0.390D+00 0.457D+00 Coeff: -0.418D-02 0.157D+00 0.390D+00 0.457D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=1.91D-05 DE=-1.59D-06 OVMax= 5.36D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 9.76D-01 7.20D-01 5.45D-01 E= -2172.16616039330 Delta-E= -0.000000011646 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16616039330 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.504D-01 0.127D+00 0.282D+00 0.543D+00 Coeff: -0.195D-02 0.504D-01 0.127D+00 0.282D+00 0.543D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=6.89D-06 DE=-1.16D-08 OVMax= 2.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.77D-08 CP: 1.00D+00 9.76D-01 7.20D-01 6.27D-01 6.73D-01 E= -2172.16616039497 Delta-E= -0.000000001669 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16616039497 IErMin= 6 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-03 0.179D-01 0.452D-01 0.126D+00 0.297D+00 0.515D+00 Coeff: -0.806D-03 0.179D-01 0.452D-01 0.126D+00 0.297D+00 0.515D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.96D-06 DE=-1.67D-09 OVMax= 5.09D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 9.76D-01 7.20D-01 6.33D-01 7.16D-01 CP: 7.01D-01 E= -2172.16616039526 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16616039526 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04-0.845D-03-0.193D-02 0.128D-01 0.601D-01 0.305D+00 Coeff-Com: 0.625D+00 Coeff: -0.427D-04-0.845D-03-0.193D-02 0.128D-01 0.601D-01 0.305D+00 Coeff: 0.625D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=5.48D-07 DE=-2.96D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2172.16616040 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0087 KE= 2.153508372256D+03 PE=-1.578091562582D+04 EE= 6.107956047903D+03 Leave Link 502 at Wed Mar 26 17:33:54 2014, MaxMem= 1048576000 cpu: 2043.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:33:54 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:33:54 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:35:27 2014, MaxMem= 1048576000 cpu: 736.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.57057987D+00-1.69536260D+00-7.90834102D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051726 0.000048299 0.000037396 2 6 -0.000077565 0.000047575 0.000034809 3 6 0.000087244 0.000012803 -0.000027566 4 6 -0.000011706 -0.000027033 0.000024240 5 6 0.000049324 -0.000043257 -0.000000880 6 1 -0.000010919 -0.000011790 0.000027271 7 1 0.000005924 0.000012688 -0.000029284 8 1 -0.000026645 0.000009617 -0.000010573 9 1 0.000018583 0.000007539 -0.000044210 10 8 -0.000021101 0.000002350 0.000008181 11 8 0.000068678 -0.000009420 0.000012899 12 8 -0.000091254 0.000022464 0.000026603 13 1 0.000085854 -0.000038764 -0.000000459 14 8 -0.000008654 0.000011696 -0.000027286 15 1 0.000006451 -0.000003169 0.000012739 16 6 -0.000051121 0.000095410 -0.000213109 17 8 0.000122166 -0.000125893 0.000134231 18 8 -0.000023844 0.000031342 0.000075994 19 6 -0.000100135 -0.000044305 -0.000111608 20 1 -0.000001639 0.000007183 -0.000007406 21 1 -0.000020529 0.000004858 -0.000001349 22 1 0.000022451 -0.000003891 0.000016622 23 6 -0.000031847 0.000211630 0.000127476 24 6 0.000217140 -0.000040285 0.000227383 25 6 0.000081173 0.000082071 0.000014410 26 6 -0.000020383 0.000003085 -0.000029118 27 6 0.000005047 0.000042565 -0.000011486 28 1 0.000059186 -0.000020220 0.000025646 29 1 -0.000014734 -0.000024166 -0.000015992 30 1 0.000013084 -0.000009546 -0.000017293 31 1 0.000014213 -0.000001269 -0.000013540 32 1 -0.000056637 -0.000016473 -0.000025756 33 8 -0.000073760 -0.000129622 -0.000167338 34 8 -0.000219280 -0.000058793 -0.000022128 35 8 0.000041523 -0.000045300 0.000150864 36 1 -0.000074228 -0.000044299 -0.000088406 37 8 0.000009118 0.000005389 0.000056573 38 1 0.000000889 0.000007520 -0.000002582 39 6 0.000035715 -0.000193734 -0.000126810 40 8 0.000054625 0.000182358 0.000105405 41 8 -0.000015178 0.000027674 -0.000039157 42 6 -0.000034493 -0.000065885 -0.000026675 43 1 -0.000037684 -0.000016244 -0.000010209 44 1 0.000013583 0.000016807 0.000040452 45 1 0.000015085 0.000002088 0.000037893 46 6 -0.000009189 0.000034020 -0.000168519 47 6 -0.000068591 0.000050019 -0.000122098 48 6 0.000032183 -0.000014822 -0.000006057 49 6 -0.000070594 0.000009617 0.000114053 50 6 0.000132834 0.000011153 -0.000038921 51 1 -0.000013154 -0.000007248 0.000007328 52 1 -0.000005808 -0.000024513 -0.000002487 53 1 0.000014580 0.000028902 -0.000020587 54 1 -0.000004141 0.000028390 -0.000004607 55 1 -0.000013665 -0.000004270 0.000002299 56 8 0.000151220 -0.000156977 0.000175995 57 8 0.000045922 0.000036830 0.000058355 58 1 0.000033832 -0.000002628 0.000000476 59 8 -0.000026557 0.000011917 0.000006088 60 1 0.000002357 -0.000004042 0.000004597 61 8 0.000022212 -0.000048727 -0.000052886 62 1 -0.000057341 0.000037394 0.000022303 63 6 0.000009999 0.000179308 0.000006902 64 8 -0.000030249 -0.000128559 -0.000058661 65 8 0.000005085 -0.000090398 -0.000070519 66 6 -0.000035175 0.000103028 0.000041606 67 1 -0.000013980 -0.000004751 -0.000008955 68 1 -0.000037598 0.000045897 -0.000001973 69 1 -0.000016173 -0.000011192 -0.000010602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227383 RMS 0.000067032 Leave Link 716 at Wed Mar 26 17:35:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491794 RMS 0.000071600 Search for a local minimum. Step number 34 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71600D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 DE= -1.68D-05 DEPred=-1.50D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 6.2985D-01 2.4564D-01 Trust test= 1.12D+00 RLast= 8.19D-02 DXMaxT set to 3.75D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00071 0.00247 0.00320 0.00391 0.00559 Eigenvalues --- 0.00650 0.00745 0.00855 0.00996 0.01004 Eigenvalues --- 0.01129 0.01152 0.01260 0.01401 0.01419 Eigenvalues --- 0.01441 0.01450 0.01535 0.01552 0.01600 Eigenvalues --- 0.01633 0.01748 0.01805 0.02034 0.02277 Eigenvalues --- 0.02458 0.02477 0.02789 0.03024 0.03141 Eigenvalues --- 0.03213 0.03616 0.03849 0.04020 0.04065 Eigenvalues --- 0.04300 0.04391 0.04505 0.04601 0.04774 Eigenvalues --- 0.04898 0.05040 0.05048 0.05094 0.05146 Eigenvalues --- 0.05235 0.05364 0.05463 0.05495 0.05663 Eigenvalues --- 0.05760 0.05964 0.06175 0.06361 0.06576 Eigenvalues --- 0.06631 0.06673 0.06800 0.06911 0.07124 Eigenvalues --- 0.07159 0.07251 0.07354 0.07564 0.07621 Eigenvalues --- 0.07913 0.08078 0.08580 0.09078 0.09549 Eigenvalues --- 0.09784 0.09973 0.10164 0.10200 0.10225 Eigenvalues --- 0.10779 0.10787 0.10810 0.11096 0.11516 Eigenvalues --- 0.13179 0.13765 0.14686 0.14844 0.15540 Eigenvalues --- 0.15702 0.15892 0.15938 0.15974 0.15986 Eigenvalues --- 0.16000 0.16002 0.16011 0.16014 0.16037 Eigenvalues --- 0.16050 0.16075 0.16122 0.16188 0.16252 Eigenvalues --- 0.16335 0.16722 0.18015 0.18143 0.18497 Eigenvalues --- 0.18724 0.19271 0.19530 0.20057 0.20180 Eigenvalues --- 0.20524 0.20891 0.21455 0.21904 0.22887 Eigenvalues --- 0.23680 0.24533 0.24584 0.24981 0.25091 Eigenvalues --- 0.25144 0.25534 0.25869 0.26055 0.26632 Eigenvalues --- 0.26919 0.27640 0.27716 0.27817 0.27947 Eigenvalues --- 0.28199 0.29094 0.29637 0.30071 0.30136 Eigenvalues --- 0.30236 0.30370 0.30505 0.30602 0.30737 Eigenvalues --- 0.30868 0.30920 0.30957 0.31031 0.31153 Eigenvalues --- 0.31210 0.31246 0.31409 0.31538 0.31592 Eigenvalues --- 0.31622 0.31731 0.31778 0.31824 0.31896 Eigenvalues --- 0.31939 0.32033 0.32372 0.32760 0.33369 Eigenvalues --- 0.34230 0.34521 0.37816 0.38343 0.39610 Eigenvalues --- 0.40487 0.40603 0.40905 0.41278 0.41352 Eigenvalues --- 0.41727 0.42076 0.42478 0.42697 0.43009 Eigenvalues --- 0.43163 0.43504 0.43630 0.44026 0.44414 Eigenvalues --- 0.46067 0.46176 0.47828 0.50318 0.53362 Eigenvalues --- 0.53500 0.53612 0.53618 0.53849 0.53897 Eigenvalues --- 0.53990 0.54403 0.55059 0.59994 0.65617 Eigenvalues --- 0.71839 0.82678 0.86418 0.88976 0.89492 Eigenvalues --- 0.94761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.87179659D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.67D-05 SmlDif= 1.00D-05 RMS Error= 0.1550550942D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18780 0.01226 -0.05400 -0.31821 0.17215 Iteration 1 RMS(Cart)= 0.00878737 RMS(Int)= 0.00001612 Iteration 2 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ITry= 1 IFail=0 DXMaxC= 4.07D-02 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53277 -0.00001 -0.00005 -0.00006 -0.00011 2.53266 R2 2.61459 -0.00003 0.00003 0.00003 0.00007 2.61465 R3 2.84781 0.00005 0.00010 0.00002 0.00012 2.84793 R4 2.89679 -0.00003 0.00011 -0.00004 0.00007 2.89687 R5 2.06027 0.00004 -0.00002 0.00004 0.00002 2.06029 R6 2.69118 0.00008 -0.00024 0.00003 -0.00021 2.69097 R7 2.67752 0.00007 0.00000 0.00012 0.00012 2.67764 R8 2.89253 0.00000 0.00005 0.00012 0.00017 2.89271 R9 2.08185 -0.00001 -0.00002 -0.00002 -0.00004 2.08181 R10 2.66730 -0.00002 -0.00010 -0.00012 -0.00021 2.66709 R11 2.83041 0.00002 0.00004 0.00000 0.00005 2.83045 R12 2.08713 -0.00001 -0.00004 -0.00005 -0.00009 2.08704 R13 2.68268 0.00000 0.00000 0.00000 0.00000 2.68268 R14 2.04705 0.00001 -0.00002 0.00001 -0.00001 2.04704 R15 2.69291 -0.00002 -0.00008 -0.00010 -0.00017 2.69274 R16 1.84658 0.00004 0.00006 0.00010 0.00016 1.84674 R17 1.83709 0.00000 -0.00001 -0.00002 -0.00003 1.83707 R18 2.55037 0.00012 -0.00014 -0.00008 -0.00022 2.55015 R19 2.28797 0.00008 -0.00005 0.00004 -0.00001 2.28796 R20 2.71632 0.00000 -0.00001 -0.00010 -0.00011 2.71621 R21 2.06409 0.00000 0.00007 0.00007 0.00014 2.06423 R22 2.06417 0.00000 -0.00006 -0.00005 -0.00011 2.06406 R23 2.06406 -0.00002 -0.00012 -0.00003 -0.00015 2.06391 R24 2.92347 -0.00001 0.00015 0.00012 0.00027 2.92374 R25 2.07031 0.00004 -0.00018 -0.00005 -0.00023 2.07008 R26 2.68729 -0.00025 0.00003 -0.00057 -0.00054 2.68674 R27 2.91129 0.00000 -0.00012 -0.00003 -0.00016 2.91114 R28 2.91949 0.00002 0.00010 0.00008 0.00018 2.91967 R29 2.07066 0.00001 -0.00003 0.00004 0.00001 2.07067 R30 2.67477 0.00000 -0.00004 -0.00005 -0.00010 2.67467 R31 2.68512 -0.00021 -0.00002 -0.00036 -0.00037 2.68475 R32 2.94580 0.00007 -0.00017 0.00013 -0.00004 2.94576 R33 2.07548 -0.00001 -0.00004 -0.00002 -0.00006 2.07542 R34 2.68803 -0.00001 0.00016 0.00002 0.00017 2.68820 R35 2.93076 0.00007 0.00013 -0.00001 0.00012 2.93088 R36 2.06728 0.00002 -0.00002 0.00005 0.00003 2.06731 R37 2.66745 0.00003 -0.00003 0.00007 0.00005 2.66749 R38 2.07184 0.00000 -0.00003 0.00001 -0.00002 2.07182 R39 2.72832 0.00013 -0.00025 0.00027 0.00003 2.72835 R40 1.85125 -0.00011 0.00011 -0.00014 -0.00003 1.85122 R41 1.84243 0.00000 0.00003 0.00003 0.00006 1.84249 R42 2.52386 -0.00016 0.00004 -0.00012 -0.00008 2.52377 R43 2.29664 0.00003 -0.00005 -0.00003 -0.00008 2.29656 R44 2.72719 -0.00002 -0.00004 -0.00009 -0.00013 2.72706 R45 2.06045 0.00000 -0.00006 0.00000 -0.00006 2.06039 R46 2.06242 0.00004 0.00001 0.00004 0.00005 2.06247 R47 2.06861 -0.00001 0.00001 -0.00003 -0.00002 2.06860 R48 2.90105 0.00007 0.00020 0.00036 0.00055 2.90160 R49 2.07856 -0.00001 -0.00007 -0.00004 -0.00011 2.07845 R50 2.67726 0.00010 0.00003 0.00011 0.00015 2.67740 R51 2.91006 0.00018 0.00005 0.00019 0.00024 2.91030 R52 2.90971 0.00000 0.00006 0.00015 0.00020 2.90991 R53 2.07011 0.00001 -0.00005 0.00001 -0.00005 2.07006 R54 2.71468 -0.00006 -0.00014 -0.00028 -0.00043 2.71425 R55 2.61595 0.00010 0.00009 0.00020 0.00029 2.61623 R56 2.93559 -0.00003 0.00017 -0.00004 0.00013 2.93572 R57 2.07427 0.00000 -0.00005 0.00000 -0.00005 2.07422 R58 2.70434 -0.00002 0.00000 -0.00005 -0.00005 2.70429 R59 2.91811 -0.00006 -0.00025 -0.00030 -0.00055 2.91756 R60 2.06731 0.00001 -0.00008 0.00000 -0.00007 2.06724 R61 2.69886 0.00000 0.00010 0.00004 0.00014 2.69900 R62 2.05619 -0.00001 -0.00001 -0.00001 -0.00002 2.05617 R63 1.84204 0.00003 -0.00001 0.00002 0.00002 1.84206 R64 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 R65 1.84272 0.00007 -0.00005 0.00008 0.00003 1.84274 R66 2.51662 0.00008 -0.00015 -0.00024 -0.00039 2.51623 R67 2.29849 0.00010 0.00004 0.00015 0.00019 2.29868 R68 2.72786 0.00009 -0.00006 0.00005 -0.00001 2.72785 R69 2.06272 0.00001 -0.00004 -0.00002 -0.00006 2.06266 R70 2.05648 -0.00003 -0.00006 0.00003 -0.00004 2.05645 R71 2.06180 -0.00002 -0.00003 -0.00003 -0.00006 2.06174 A1 2.16352 -0.00004 0.00004 0.00002 0.00006 2.16358 A2 2.09671 -0.00008 0.00031 0.00001 0.00032 2.09703 A3 2.02101 0.00012 -0.00035 -0.00003 -0.00038 2.02063 A4 1.94900 0.00007 0.00001 -0.00007 -0.00006 1.94894 A5 1.95976 0.00000 0.00015 0.00034 0.00049 1.96024 A6 1.87301 -0.00016 -0.00001 -0.00037 -0.00037 1.87263 A7 1.82452 -0.00005 0.00009 -0.00007 0.00002 1.82454 A8 1.92336 -0.00001 0.00006 -0.00017 -0.00011 1.92325 A9 1.93513 0.00016 -0.00030 0.00035 0.00005 1.93518 A10 1.91960 -0.00002 -0.00005 -0.00003 -0.00008 1.91953 A11 1.86621 0.00001 0.00003 0.00002 0.00004 1.86625 A12 1.97473 0.00002 0.00003 -0.00011 -0.00008 1.97464 A13 1.87884 -0.00002 -0.00012 -0.00013 -0.00025 1.87858 A14 1.88029 -0.00001 0.00014 0.00017 0.00031 1.88060 A15 1.94225 0.00002 -0.00003 0.00008 0.00005 1.94230 A16 1.91578 0.00000 0.00004 0.00003 0.00007 1.91585 A17 1.87123 -0.00001 -0.00003 -0.00007 -0.00010 1.87113 A18 1.93940 0.00000 -0.00004 -0.00005 -0.00009 1.93931 A19 1.91511 0.00003 0.00010 0.00016 0.00026 1.91537 A20 1.90679 -0.00001 -0.00008 -0.00010 -0.00018 1.90661 A21 1.91526 0.00000 0.00001 0.00005 0.00005 1.91532 A22 2.12575 0.00004 -0.00003 -0.00001 -0.00004 2.12571 A23 2.07379 -0.00003 -0.00001 -0.00004 -0.00005 2.07374 A24 2.08359 -0.00001 0.00004 0.00004 0.00008 2.08367 A25 2.05439 0.00002 -0.00001 0.00012 0.00011 2.05450 A26 2.07705 0.00006 0.00031 0.00001 0.00033 2.07737 A27 1.90700 0.00006 0.00020 0.00011 0.00031 1.90731 A28 1.84562 0.00000 0.00003 0.00002 0.00005 1.84567 A29 2.11181 0.00029 -0.00009 0.00040 0.00031 2.11212 A30 2.09626 -0.00018 0.00004 -0.00019 -0.00015 2.09611 A31 2.07454 -0.00011 0.00006 -0.00015 -0.00009 2.07445 A32 2.18170 0.00036 -0.00019 0.00048 0.00028 2.18198 A33 1.95772 0.00000 -0.00009 -0.00018 -0.00027 1.95745 A34 1.82760 -0.00002 -0.00011 -0.00013 -0.00024 1.82737 A35 1.93244 0.00002 0.00024 0.00015 0.00039 1.93282 A36 1.90881 0.00001 0.00000 0.00011 0.00011 1.90892 A37 1.92002 -0.00002 -0.00010 -0.00010 -0.00020 1.91982 A38 1.91498 0.00000 0.00007 0.00016 0.00023 1.91521 A39 1.86508 0.00001 0.00037 0.00006 0.00042 1.86551 A40 1.91761 0.00000 -0.00048 0.00010 -0.00038 1.91723 A41 1.98236 0.00005 -0.00036 0.00019 -0.00017 1.98219 A42 1.91911 -0.00002 0.00018 -0.00045 -0.00027 1.91884 A43 1.93454 -0.00003 0.00025 0.00015 0.00040 1.93494 A44 1.84555 -0.00001 0.00003 -0.00007 -0.00004 1.84551 A45 1.90167 -0.00004 -0.00042 -0.00034 -0.00076 1.90092 A46 1.98588 0.00000 0.00041 0.00019 0.00059 1.98647 A47 1.98324 0.00019 0.00017 0.00053 0.00071 1.98395 A48 1.89909 0.00000 0.00000 -0.00025 -0.00025 1.89885 A49 1.81432 0.00003 -0.00004 0.00057 0.00053 1.81486 A50 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0.00215 -0.31264 D178 2.85749 -0.00003 0.00113 0.00134 0.00247 2.85995 D179 -2.60969 -0.00001 -0.00024 -0.00291 -0.00315 -2.61284 D180 -0.53734 -0.00003 -0.00036 -0.00301 -0.00337 -0.54071 D181 1.59727 0.00001 -0.00030 -0.00294 -0.00324 1.59403 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.040702 0.001800 NO RMS Displacement 0.008788 0.001200 NO Predicted change in Energy=-4.523134D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:35:27 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.879217 -0.394986 0.899749 2 6 0 -3.206175 0.432977 -0.613577 3 6 0 -3.342942 1.782557 0.100481 4 6 0 -3.527443 1.562461 1.604053 5 6 0 -4.566398 0.509276 1.838186 6 1 0 -4.260688 2.256554 -0.282524 7 1 0 -2.556110 1.224251 2.006373 8 1 0 -5.090148 0.480728 2.785968 9 1 0 -3.191153 0.550709 -1.697354 10 8 0 -4.313744 -0.426151 -0.362652 11 8 0 -1.997638 -0.158233 -0.168996 12 8 0 -2.221079 2.620270 -0.077295 13 1 0 -1.783480 2.398527 -0.922492 14 8 0 -3.923157 2.762134 2.251733 15 1 0 -3.255983 3.425922 2.008201 16 6 0 -5.966773 -1.406371 1.155772 17 8 0 -6.095570 -2.501081 0.377235 18 8 0 -6.764851 -1.226966 2.048392 19 6 0 -5.044410 -3.077662 -0.415617 20 1 0 -4.071948 -3.009288 0.077194 21 1 0 -5.322939 -4.128298 -0.523328 22 1 0 -4.998585 -2.605578 -1.399428 23 6 0 -0.103439 -0.413214 -1.702479 24 6 0 0.842141 -0.313379 0.526621 25 6 0 0.593742 -1.838297 0.522811 26 6 0 -0.788004 -2.204115 -0.099203 27 6 0 -1.323419 -1.078794 -1.022479 28 1 0 0.499559 -1.219606 -2.133890 29 1 0 0.564324 -2.169511 1.569527 30 1 0 -0.605157 -3.100869 -0.698512 31 1 0 -2.015762 -1.495685 -1.763337 32 1 0 0.163314 0.155275 1.247889 33 8 0 0.658904 0.298699 -0.736340 34 8 0 2.136082 0.052632 0.985053 35 8 0 1.590459 -2.547337 -0.203433 36 1 0 2.386360 -2.598549 0.365407 37 8 0 -1.748174 -2.541998 0.878784 38 1 0 -2.183897 -1.705455 1.125712 39 6 0 -0.486026 0.621338 -2.777881 40 8 0 -0.097901 0.425835 -4.040719 41 8 0 -1.196062 1.575670 -2.528826 42 6 0 1.005119 -0.435122 -4.393759 43 1 0 1.204065 -0.210154 -5.441896 44 1 0 1.883811 -0.189619 -3.794753 45 1 0 0.731092 -1.490711 -4.299367 46 6 0 3.822564 1.242708 -0.352248 47 6 0 4.563942 1.433818 1.964722 48 6 0 5.226976 0.071626 1.689072 49 6 0 4.336392 -0.886445 0.850998 50 6 0 3.246241 -0.114156 0.077185 51 1 0 4.735380 1.014263 -0.921709 52 1 0 5.437791 -0.403059 2.656040 53 1 0 4.988777 -1.393328 0.133952 54 1 0 2.936950 -0.667686 -0.807042 55 1 0 3.690779 1.303028 2.613143 56 8 0 4.150721 2.073975 0.747156 57 8 0 5.428937 2.284925 2.631134 58 1 0 6.255942 2.273763 2.115260 59 8 0 6.439859 0.385610 0.997532 60 1 0 7.056221 -0.354896 1.102515 61 8 0 3.744512 -1.919766 1.639556 62 1 0 3.045735 -1.476013 2.155004 63 6 0 2.921962 1.927469 -1.397152 64 8 0 2.163761 2.987911 -1.125912 65 8 0 2.946538 1.476069 -2.526437 66 6 0 1.788717 3.410602 0.202402 67 1 0 0.813575 3.884848 0.077559 68 1 0 1.703807 2.563644 0.880402 69 1 0 2.518382 4.125010 0.586524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1623550 0.0556429 0.0551496 Leave Link 202 at Wed Mar 26 17:35:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5347.1377029037 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:35:27 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.31D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:35:31 2014, MaxMem= 1048576000 cpu: 25.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:35:31 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.000216 -0.000322 -0.000023 Rot= 1.000000 -0.000102 0.000130 0.000014 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10572724327 Leave Link 401 at Wed Mar 26 17:35:38 2014, MaxMem= 1048576000 cpu: 58.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16573571603 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16573571603 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=2.48D-03 OVMax= 2.65D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.29D-05 CP: 1.00D+00 E= -2172.16605678655 Delta-E= -0.000321070527 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16605678655 IErMin= 2 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 1.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-01 0.106D+01 Coeff: -0.638D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=3.69D-04 DE=-3.21D-04 OVMax= 5.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2172.16615741960 Delta-E= -0.000100633044 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16615741960 IErMin= 1 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-06 BMatP= 9.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=3.69D-04 DE=-1.01D-04 OVMax= 1.22D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 E= -2172.16615090636 Delta-E= 0.000006513233 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16615741960 IErMin= 1 ErrMin= 6.43D-05 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 9.48D-06 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 Coeff-Com: 0.606D+00 0.394D+00 Coeff-En: 0.653D+00 0.347D+00 Coeff: 0.630D+00 0.370D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=6.77D-04 DE= 6.51D-06 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.58D-06 CP: 1.00D+00 9.28D-01 E= -2172.16616485874 Delta-E= -0.000013952372 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16616485874 IErMin= 3 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-07 BMatP= 9.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-01 0.179D+00 0.780D+00 Coeff: 0.418D-01 0.179D+00 0.780D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.40D-04 DE=-1.40D-05 OVMax= 2.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 9.48D-01 8.38D-01 E= -2172.16616536063 Delta-E= -0.000000501890 Rises=F Damp=F DIIS: error= 8.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16616536063 IErMin= 4 ErrMin= 8.74D-06 ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 9.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.958D-01 0.501D+00 0.406D+00 Coeff: -0.269D-02 0.958D-01 0.501D+00 0.406D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=4.11D-05 DE=-5.02D-07 OVMax= 8.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 9.49D-01 8.48D-01 4.41D-01 E= -2172.16616556171 Delta-E= -0.000000201088 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16616556171 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.455D-01 0.242D+00 0.214D+00 0.501D+00 Coeff: -0.260D-02 0.455D-01 0.242D+00 0.214D+00 0.501D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=6.67D-06 DE=-2.01D-07 OVMax= 2.47D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.56D-08 CP: 1.00D+00 9.49D-01 8.47D-01 4.45D-01 5.89D-01 E= -2172.16616556428 Delta-E= -0.000000002564 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16616556428 IErMin= 6 ErrMin= 6.26D-07 ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.177D-01 0.950D-01 0.881D-01 0.317D+00 0.484D+00 Coeff: -0.131D-02 0.177D-01 0.950D-01 0.881D-01 0.317D+00 0.484D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=2.71D-06 DE=-2.56D-09 OVMax= 9.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 9.49D-01 8.47D-01 4.46D-01 6.61D-01 CP: 6.76D-01 E= -2172.16616556495 Delta-E= -0.000000000674 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16616556495 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 6.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-03 0.501D-02 0.272D-01 0.264D-01 0.124D+00 0.273D+00 Coeff-Com: 0.544D+00 Coeff: -0.450D-03 0.501D-02 0.272D-01 0.264D-01 0.124D+00 0.273D+00 Coeff: 0.544D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=7.39D-07 DE=-6.74D-10 OVMax= 1.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.73D-09 CP: 1.00D+00 9.49D-01 8.47D-01 4.47D-01 6.71D-01 CP: 7.17D-01 7.05D-01 E= -2172.16616556495 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2172.16616556495 IErMin= 8 ErrMin= 4.81D-08 ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 5.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04-0.275D-03-0.137D-02-0.564D-03 0.138D-01 0.671D-01 Coeff-Com: 0.292D+00 0.630D+00 Coeff: -0.240D-04-0.275D-03-0.137D-02-0.564D-03 0.138D-01 0.671D-01 Coeff: 0.292D+00 0.630D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=2.56D-07 DE= 9.09D-13 OVMax= 4.25D-07 SCF Done: E(RB3LYP) = -2172.16616556 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0087 KE= 2.153509017339D+03 PE=-1.578061986216D+04 EE= 6.107806976356D+03 Leave Link 502 at Wed Mar 26 17:40:10 2014, MaxMem= 1048576000 cpu: 2165.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:40:10 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:40:10 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:41:42 2014, MaxMem= 1048576000 cpu: 730.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.57280771D+00-1.68934439D+00-7.85823020D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096245 0.000005673 -0.000047763 2 6 -0.000020240 0.000078486 0.000010828 3 6 0.000020147 -0.000050313 -0.000014476 4 6 -0.000018603 -0.000019140 0.000003820 5 6 0.000024422 -0.000019793 -0.000013096 6 1 -0.000008741 0.000003550 0.000007930 7 1 0.000017583 0.000000572 -0.000003936 8 1 -0.000012776 0.000012823 0.000003986 9 1 0.000002571 0.000014292 -0.000062354 10 8 0.000004603 0.000026650 0.000014460 11 8 0.000093925 0.000059784 0.000035696 12 8 -0.000042289 0.000031589 0.000005395 13 1 0.000045964 -0.000020781 -0.000014932 14 8 0.000008730 0.000000739 0.000003914 15 1 -0.000001569 0.000009314 -0.000006336 16 6 0.000061131 0.000119257 -0.000056796 17 8 0.000056972 -0.000121330 0.000024157 18 8 -0.000050111 0.000035473 0.000070223 19 6 -0.000048523 -0.000031007 -0.000044633 20 1 -0.000006113 0.000003011 -0.000008026 21 1 -0.000012433 -0.000018784 -0.000004265 22 1 -0.000007630 -0.000008336 -0.000018916 23 6 -0.000078422 0.000168118 0.000132652 24 6 0.000233082 0.000003291 0.000079097 25 6 0.000100834 0.000023244 -0.000008367 26 6 -0.000050308 -0.000027076 -0.000037887 27 6 -0.000011577 0.000026743 0.000000081 28 1 0.000037022 -0.000073783 -0.000015804 29 1 -0.000020044 -0.000013312 0.000001229 30 1 0.000018791 -0.000028520 0.000020186 31 1 0.000011872 -0.000004541 -0.000031288 32 1 -0.000025979 0.000023729 -0.000003605 33 8 -0.000121674 -0.000059448 -0.000188674 34 8 -0.000204150 -0.000005773 0.000086425 35 8 0.000054804 0.000031999 0.000170573 36 1 -0.000066273 -0.000010790 -0.000097603 37 8 0.000002349 -0.000029111 0.000015760 38 1 0.000016758 -0.000011917 -0.000003865 39 6 0.000152174 -0.000067941 -0.000092356 40 8 0.000002234 0.000056229 0.000038670 41 8 -0.000122544 0.000017977 0.000086121 42 6 -0.000008047 -0.000059949 0.000022189 43 1 0.000004436 0.000005314 -0.000010778 44 1 0.000048463 0.000001606 -0.000026658 45 1 -0.000020951 0.000000008 0.000025271 46 6 -0.000072114 -0.000024610 -0.000033051 47 6 0.000033216 -0.000007135 0.000051377 48 6 -0.000019500 -0.000009676 -0.000037118 49 6 -0.000080276 -0.000064448 0.000168707 50 6 0.000154064 0.000087142 -0.000195581 51 1 0.000005580 -0.000039887 -0.000019667 52 1 0.000009077 -0.000014367 0.000016684 53 1 0.000028755 0.000021231 -0.000038894 54 1 -0.000035451 -0.000014083 0.000025342 55 1 -0.000020481 -0.000005597 -0.000013957 56 8 0.000009198 -0.000045556 0.000060263 57 8 0.000017147 0.000015635 -0.000041176 58 1 0.000036761 -0.000005958 0.000017834 59 8 0.000006967 0.000010673 0.000031453 60 1 0.000004198 -0.000005449 0.000004400 61 8 0.000056676 -0.000027462 -0.000059441 62 1 -0.000035631 0.000042763 0.000019103 63 6 0.000129734 0.000101463 0.000015097 64 8 -0.000088278 -0.000031978 -0.000043650 65 8 -0.000054064 -0.000088375 -0.000004373 66 6 -0.000020563 0.000024681 0.000038034 67 1 -0.000005554 0.000019991 -0.000016208 68 1 -0.000019767 -0.000013800 0.000007009 69 1 -0.000003320 -0.000003025 0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233082 RMS 0.000056972 Leave Link 716 at Wed Mar 26 17:41:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344943 RMS 0.000051385 Search for a local minimum. Step number 35 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51385D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 DE= -5.17D-06 DEPred=-4.52D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 6.2985D-01 1.2411D-01 Trust test= 1.14D+00 RLast= 4.14D-02 DXMaxT set to 3.75D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00063 0.00235 0.00302 0.00386 0.00489 Eigenvalues --- 0.00656 0.00771 0.00862 0.00955 0.01010 Eigenvalues --- 0.01131 0.01167 0.01261 0.01396 0.01434 Eigenvalues --- 0.01449 0.01459 0.01534 0.01546 0.01601 Eigenvalues --- 0.01622 0.01759 0.01805 0.02060 0.02259 Eigenvalues --- 0.02460 0.02531 0.02764 0.03043 0.03134 Eigenvalues --- 0.03215 0.03624 0.03835 0.04015 0.04064 Eigenvalues --- 0.04297 0.04389 0.04507 0.04599 0.04773 Eigenvalues --- 0.04933 0.05036 0.05083 0.05148 0.05205 Eigenvalues --- 0.05329 0.05402 0.05494 0.05552 0.05666 Eigenvalues --- 0.05797 0.05983 0.06247 0.06339 0.06560 Eigenvalues --- 0.06640 0.06657 0.06798 0.06911 0.07125 Eigenvalues --- 0.07224 0.07269 0.07382 0.07544 0.07629 Eigenvalues --- 0.07926 0.08067 0.08595 0.09044 0.09547 Eigenvalues --- 0.09812 0.10021 0.10160 0.10216 0.10264 Eigenvalues --- 0.10780 0.10791 0.10830 0.11087 0.11548 Eigenvalues --- 0.13178 0.13724 0.14699 0.15078 0.15507 Eigenvalues --- 0.15886 0.15906 0.15942 0.15974 0.15985 Eigenvalues --- 0.16001 0.16003 0.16013 0.16029 0.16047 Eigenvalues --- 0.16067 0.16076 0.16123 0.16233 0.16282 Eigenvalues --- 0.16558 0.16832 0.18067 0.18221 0.18506 Eigenvalues --- 0.18811 0.19265 0.19479 0.20063 0.20175 Eigenvalues --- 0.20622 0.20900 0.21390 0.21967 0.22889 Eigenvalues --- 0.23678 0.24455 0.24617 0.24970 0.25081 Eigenvalues --- 0.25185 0.25577 0.25965 0.26113 0.26641 Eigenvalues --- 0.27102 0.27655 0.27741 0.27827 0.27966 Eigenvalues --- 0.28281 0.29176 0.29641 0.30063 0.30162 Eigenvalues --- 0.30239 0.30382 0.30549 0.30597 0.30736 Eigenvalues --- 0.30866 0.30915 0.30959 0.31080 0.31161 Eigenvalues --- 0.31236 0.31278 0.31484 0.31554 0.31594 Eigenvalues --- 0.31685 0.31724 0.31776 0.31836 0.31906 Eigenvalues --- 0.31956 0.32174 0.32598 0.32881 0.33375 Eigenvalues --- 0.34363 0.34641 0.37906 0.38494 0.39611 Eigenvalues --- 0.40449 0.40748 0.41073 0.41220 0.41323 Eigenvalues --- 0.41817 0.42076 0.42456 0.42700 0.43009 Eigenvalues --- 0.43202 0.43485 0.43695 0.43988 0.44421 Eigenvalues --- 0.46101 0.46175 0.47748 0.50355 0.53360 Eigenvalues --- 0.53498 0.53609 0.53619 0.53850 0.53893 Eigenvalues --- 0.53981 0.54404 0.55050 0.60705 0.65621 Eigenvalues --- 0.70751 0.81673 0.86120 0.87127 0.88987 Eigenvalues --- 0.91716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.52583997D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.43D-05 SmlDif= 1.00D-05 RMS Error= 0.1153507728D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19795 -0.03377 -0.04813 -0.15923 0.04317 Iteration 1 RMS(Cart)= 0.00758125 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 ITry= 1 IFail=0 DXMaxC= 3.87D-02 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53266 0.00001 -0.00004 -0.00001 -0.00005 2.53261 R2 2.61465 -0.00001 0.00001 0.00006 0.00007 2.61472 R3 2.84793 0.00002 0.00006 -0.00007 -0.00001 2.84792 R4 2.89687 -0.00006 0.00001 -0.00010 -0.00009 2.89678 R5 2.06029 0.00006 -0.00001 0.00007 0.00006 2.06035 R6 2.69097 0.00007 -0.00010 0.00007 -0.00003 2.69094 R7 2.67764 0.00009 0.00006 0.00015 0.00021 2.67786 R8 2.89271 -0.00001 0.00006 -0.00001 0.00005 2.89275 R9 2.08181 0.00000 -0.00002 0.00000 -0.00002 2.08179 R10 2.66709 0.00001 -0.00009 -0.00008 -0.00017 2.66692 R11 2.83045 -0.00001 0.00002 -0.00004 -0.00002 2.83044 R12 2.08704 0.00002 -0.00003 0.00002 -0.00002 2.08703 R13 2.68268 0.00000 -0.00001 0.00001 0.00000 2.68268 R14 2.04704 0.00001 -0.00001 -0.00001 -0.00001 2.04703 R15 2.69274 0.00000 -0.00002 -0.00003 -0.00005 2.69269 R16 1.84674 0.00003 0.00005 0.00012 0.00016 1.84690 R17 1.83707 0.00000 -0.00001 0.00001 -0.00001 1.83706 R18 2.55015 0.00018 -0.00008 0.00011 0.00002 2.55017 R19 2.28796 0.00009 0.00000 0.00007 0.00006 2.28803 R20 2.71621 0.00001 -0.00002 -0.00006 -0.00008 2.71613 R21 2.06423 -0.00001 0.00005 0.00003 0.00008 2.06431 R22 2.06406 0.00002 -0.00005 -0.00002 -0.00006 2.06400 R23 2.06391 0.00001 -0.00007 0.00000 -0.00007 2.06384 R24 2.92374 -0.00008 -0.00001 0.00001 0.00000 2.92374 R25 2.07008 0.00008 -0.00009 0.00010 0.00001 2.07010 R26 2.68674 -0.00017 -0.00005 -0.00058 -0.00064 2.68611 R27 2.91114 -0.00005 0.00002 -0.00028 -0.00027 2.91087 R28 2.91967 -0.00001 -0.00006 0.00018 0.00011 2.91978 R29 2.07067 0.00002 -0.00001 0.00004 0.00003 2.07070 R30 2.67467 0.00007 0.00013 0.00000 0.00013 2.67480 R31 2.68475 -0.00017 -0.00031 -0.00011 -0.00042 2.68432 R32 2.94576 0.00010 -0.00001 0.00025 0.00024 2.94600 R33 2.07542 0.00000 -0.00002 -0.00002 -0.00005 2.07537 R34 2.68820 -0.00005 0.00005 -0.00009 -0.00004 2.68817 R35 2.93088 0.00011 0.00007 0.00013 0.00020 2.93108 R36 2.06731 0.00002 0.00001 -0.00001 0.00000 2.06730 R37 2.66749 0.00000 0.00001 0.00000 0.00001 2.66750 R38 2.07182 0.00002 -0.00001 0.00002 0.00001 2.07183 R39 2.72835 0.00009 -0.00008 0.00027 0.00020 2.72854 R40 1.85122 -0.00011 -0.00001 -0.00012 -0.00013 1.85109 R41 1.84249 -0.00002 0.00002 -0.00002 0.00000 1.84249 R42 2.52377 -0.00004 -0.00007 0.00004 -0.00003 2.52374 R43 2.29656 0.00011 0.00003 0.00002 0.00004 2.29661 R44 2.72706 0.00003 0.00003 0.00000 0.00002 2.72709 R45 2.06039 0.00001 -0.00004 -0.00001 -0.00004 2.06035 R46 2.06247 0.00002 -0.00001 0.00003 0.00002 2.06249 R47 2.06860 0.00000 -0.00001 0.00000 -0.00001 2.06858 R48 2.90160 -0.00011 0.00018 -0.00026 -0.00009 2.90152 R49 2.07845 0.00002 -0.00005 0.00002 -0.00003 2.07842 R50 2.67740 0.00005 0.00008 0.00007 0.00015 2.67756 R51 2.91030 0.00005 0.00004 0.00001 0.00005 2.91036 R52 2.90991 -0.00001 0.00008 -0.00003 0.00005 2.90996 R53 2.07006 0.00001 -0.00002 -0.00003 -0.00005 2.07001 R54 2.71425 0.00003 -0.00019 0.00005 -0.00014 2.71411 R55 2.61623 0.00003 0.00014 0.00004 0.00018 2.61641 R56 2.93572 -0.00001 0.00006 0.00004 0.00010 2.93582 R57 2.07422 0.00002 -0.00003 0.00001 -0.00002 2.07421 R58 2.70429 0.00000 0.00000 -0.00001 -0.00001 2.70428 R59 2.91756 0.00005 -0.00021 0.00014 -0.00007 2.91749 R60 2.06724 0.00004 -0.00003 0.00004 0.00001 2.06725 R61 2.69900 -0.00005 0.00004 -0.00009 -0.00005 2.69895 R62 2.05617 0.00000 0.00000 -0.00006 -0.00006 2.05611 R63 1.84206 0.00002 0.00000 0.00003 0.00003 1.84209 R64 1.83145 0.00001 0.00000 0.00001 0.00001 1.83146 R65 1.84274 0.00005 0.00000 0.00007 0.00007 1.84281 R66 2.51623 0.00008 -0.00018 -0.00003 -0.00021 2.51602 R67 2.29868 0.00004 0.00007 0.00008 0.00014 2.29882 R68 2.72785 0.00006 -0.00001 0.00007 0.00006 2.72792 R69 2.06266 0.00002 -0.00002 -0.00003 -0.00005 2.06260 R70 2.05645 0.00002 -0.00002 0.00004 0.00002 2.05647 R71 2.06174 0.00000 -0.00002 -0.00003 -0.00005 2.06169 A1 2.16358 -0.00005 0.00003 -0.00006 -0.00002 2.16355 A2 2.09703 -0.00014 0.00016 -0.00027 -0.00011 2.09692 A3 2.02063 0.00020 -0.00019 0.00038 0.00018 2.02081 A4 1.94894 0.00003 -0.00006 0.00009 0.00004 1.94898 A5 1.96024 0.00001 0.00014 0.00000 0.00014 1.96039 A6 1.87263 -0.00010 -0.00005 -0.00021 -0.00026 1.87237 A7 1.82454 -0.00003 0.00004 0.00001 0.00005 1.82459 A8 1.92325 0.00001 -0.00002 0.00024 0.00022 1.92347 A9 1.93518 0.00009 -0.00006 -0.00012 -0.00017 1.93500 A10 1.91953 -0.00002 -0.00003 -0.00023 -0.00026 1.91926 A11 1.86625 0.00001 0.00004 0.00005 0.00009 1.86634 A12 1.97464 0.00000 -0.00007 0.00011 0.00004 1.97468 A13 1.87858 0.00000 -0.00013 -0.00005 -0.00018 1.87840 A14 1.88060 0.00000 0.00017 0.00016 0.00033 1.88093 A15 1.94230 0.00000 0.00000 -0.00005 -0.00004 1.94225 A16 1.91585 -0.00001 -0.00003 -0.00013 -0.00016 1.91569 A17 1.87113 0.00000 0.00000 -0.00005 -0.00005 1.87108 A18 1.93931 0.00001 -0.00004 0.00001 -0.00003 1.93928 A19 1.91537 0.00002 0.00012 0.00013 0.00025 1.91562 A20 1.90661 -0.00001 -0.00008 0.00003 -0.00005 1.90656 A21 1.91532 0.00000 0.00003 0.00001 0.00004 1.91536 A22 2.12571 0.00004 -0.00002 -0.00002 -0.00004 2.12567 A23 2.07374 -0.00002 -0.00005 0.00007 0.00001 2.07376 A24 2.08367 -0.00003 0.00007 -0.00004 0.00003 2.08369 A25 2.05450 0.00001 0.00005 -0.00001 0.00003 2.05453 A26 2.07737 -0.00006 0.00014 -0.00010 0.00004 2.07741 A27 1.90731 0.00003 0.00002 0.00018 0.00020 1.90750 A28 1.84567 0.00001 0.00003 0.00004 0.00006 1.84574 A29 2.11212 0.00028 0.00008 0.00056 0.00065 2.11276 A30 2.09611 -0.00016 -0.00010 -0.00025 -0.00035 2.09576 A31 2.07445 -0.00011 0.00001 -0.00025 -0.00024 2.07421 A32 2.18198 0.00033 0.00015 0.00061 0.00076 2.18274 A33 1.95745 0.00001 -0.00008 -0.00010 -0.00018 1.95727 A34 1.82737 -0.00001 -0.00009 -0.00012 -0.00021 1.82716 A35 1.93282 0.00001 0.00016 0.00015 0.00031 1.93314 A36 1.90892 0.00000 0.00005 0.00003 0.00008 1.90900 A37 1.91982 0.00000 -0.00013 0.00005 -0.00008 1.91973 A38 1.91521 -0.00001 0.00008 -0.00001 0.00007 1.91528 A39 1.86551 -0.00001 0.00005 0.00017 0.00021 1.86572 A40 1.91723 0.00005 0.00005 -0.00036 -0.00031 1.91692 A41 1.98219 -0.00005 0.00005 -0.00043 -0.00038 1.98181 A42 1.91884 -0.00002 -0.00018 0.00037 0.00019 1.91904 A43 1.93494 0.00004 0.00009 0.00037 0.00046 1.93540 A44 1.84551 -0.00002 -0.00006 -0.00011 -0.00017 1.84534 A45 1.90092 0.00003 -0.00031 -0.00010 -0.00040 1.90051 A46 1.98647 -0.00002 0.00002 0.00046 0.00047 1.98695 A47 1.98395 -0.00002 0.00030 -0.00014 0.00016 1.98411 A48 1.89885 -0.00002 0.00008 -0.00033 -0.00025 1.89860 A49 1.81486 0.00003 0.00030 0.00013 0.00043 1.81528 A50 1.86966 0.00000 -0.00037 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-0.00003 -0.00039 -0.00442 -0.00481 -2.61765 D180 -0.54071 -0.00003 -0.00043 -0.00456 -0.00499 -0.54570 D181 1.59403 -0.00001 -0.00043 -0.00438 -0.00482 1.58921 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.038698 0.001800 NO RMS Displacement 0.007583 0.001200 NO Predicted change in Energy=-2.497848D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:41:42 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.882284 -0.395624 0.892852 2 6 0 -3.203799 0.435704 -0.612651 3 6 0 -3.341924 1.783106 0.105149 4 6 0 -3.530624 1.558074 1.607494 5 6 0 -4.571525 0.505385 1.835057 6 1 0 -4.258550 2.258625 -0.278617 7 1 0 -2.560702 1.217451 2.011154 8 1 0 -5.098580 0.474707 2.780933 9 1 0 -3.185405 0.556751 -1.696046 10 8 0 -4.312436 -0.423744 -0.367692 11 8 0 -1.996902 -0.157450 -0.165850 12 8 0 -2.219446 2.620978 -0.067219 13 1 0 -1.778220 2.400188 -0.910878 14 8 0 -3.926760 2.755973 2.258193 15 1 0 -3.257474 3.419525 2.019878 16 6 0 -5.971290 -1.406995 1.142669 17 8 0 -6.095200 -2.502918 0.365024 18 8 0 -6.774064 -1.227382 2.031073 19 6 0 -5.042105 -3.076395 -0.427437 20 1 0 -4.070842 -3.009440 0.068018 21 1 0 -5.320228 -4.126672 -0.539295 22 1 0 -4.993878 -2.601016 -1.409504 23 6 0 -0.100882 -0.410002 -1.696970 24 6 0 0.843531 -0.312244 0.532972 25 6 0 0.594635 -1.837139 0.528404 26 6 0 -0.786160 -2.202929 -0.096048 27 6 0 -1.321217 -1.077109 -1.019104 28 1 0 0.503354 -1.215393 -2.128542 29 1 0 0.563336 -2.168468 1.575003 30 1 0 -0.601672 -3.098866 -0.696072 31 1 0 -2.012338 -1.493821 -1.761206 32 1 0 0.165285 0.155775 1.255221 33 8 0 0.659202 0.301380 -0.729158 34 8 0 2.137885 0.053203 0.989993 35 8 0 1.592212 -2.546764 -0.196046 36 1 0 2.387661 -2.597119 0.373385 37 8 0 -1.747474 -2.542821 0.880126 38 1 0 -2.185482 -1.707168 1.126019 39 6 0 -0.483424 0.625658 -2.771120 40 8 0 -0.103833 0.427027 -4.036045 41 8 0 -1.187026 1.583854 -2.518557 42 6 0 0.991603 -0.441155 -4.395006 43 1 0 1.183586 -0.220425 -5.445317 44 1 0 1.876190 -0.198930 -3.803367 45 1 0 0.712504 -1.494924 -4.295369 46 6 0 3.821645 1.239971 -0.354216 47 6 0 4.568111 1.437426 1.960856 48 6 0 5.230005 0.073989 1.688490 49 6 0 4.338224 -0.885980 0.853770 50 6 0 3.246430 -0.115670 0.080374 51 1 0 4.732762 1.009615 -0.925596 52 1 0 5.441358 -0.398169 2.656567 53 1 0 4.989690 -1.393660 0.136444 54 1 0 2.935303 -0.671269 -0.801871 55 1 0 3.696096 1.309180 2.611279 56 8 0 4.153266 2.074081 0.742095 57 8 0 5.434961 2.290149 2.622974 58 1 0 6.260998 2.276841 2.105574 59 8 0 6.442547 0.385417 0.995207 60 1 0 7.058505 -0.355236 1.101572 61 8 0 3.748252 -1.918444 1.644830 62 1 0 3.049651 -1.474177 2.160145 63 6 0 2.917774 1.920934 -1.398820 64 8 0 2.161314 2.983146 -1.130195 65 8 0 2.938923 1.464518 -2.526237 66 6 0 1.791681 3.413141 0.197327 67 1 0 0.818648 3.891707 0.072765 68 1 0 1.704072 2.569302 0.878884 69 1 0 2.525710 4.125443 0.576943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1625856 0.0556186 0.0551394 Leave Link 202 at Wed Mar 26 17:41:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5347.5564976345 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:41:43 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.32D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:41:46 2014, MaxMem= 1048576000 cpu: 25.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:41:46 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000009 -0.000093 0.000157 Rot= 1.000000 -0.000052 0.000099 -0.000011 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 2001 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 Symmetry not used in FoFCou. Harris En= -2172.10574430491 Leave Link 401 at Wed Mar 26 17:41:53 2014, MaxMem= 1048576000 cpu: 58.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16580500698 DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16580500698 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=2.03D-03 OVMax= 2.38D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.94D-05 CP: 1.00D+00 E= -2172.16604378881 Delta-E= -0.000238781829 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16604378881 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 1.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-01 0.106D+01 Coeff: -0.631D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=2.86D-04 DE=-2.39D-04 OVMax= 4.42D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2172.16616047057 Delta-E= -0.000116681756 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16616047057 IErMin= 1 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 8.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=2.86D-04 DE=-1.17D-04 OVMax= 9.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 E= -2172.16615714326 Delta-E= 0.000003327304 Rises=F Damp=F DIIS: error= 9.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16616047057 IErMin= 1 ErrMin= 6.59D-05 ErrMax= 9.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 8.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D+00 0.421D+00 Coeff: 0.579D+00 0.421D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=6.78D-04 DE= 3.33D-06 OVMax= 9.53D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.55D-06 CP: 1.00D+00 9.38D-01 E= -2172.16616639257 Delta-E= -0.000009249309 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16616639257 IErMin= 3 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 8.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-01 0.270D+00 0.694D+00 Coeff: 0.356D-01 0.270D+00 0.694D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.18D-04 DE=-9.25D-06 OVMax= 3.33D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 9.62D-01 7.45D-01 E= -2172.16616771868 Delta-E= -0.000001326105 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16616771868 IErMin= 4 ErrMin= 7.72D-06 ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.154D+00 0.444D+00 0.405D+00 Coeff: -0.338D-02 0.154D+00 0.444D+00 0.405D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=3.49D-05 DE=-1.33D-06 OVMax= 6.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 9.63D-01 7.52D-01 4.43D-01 E= -2172.16616789660 Delta-E= -0.000000177921 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16616789660 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.720D-01 0.210D+00 0.209D+00 0.512D+00 Coeff: -0.267D-02 0.720D-01 0.210D+00 0.209D+00 0.512D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=7.42D-06 DE=-1.78D-07 OVMax= 1.57D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.89D-08 CP: 1.00D+00 9.63D-01 7.50D-01 4.45D-01 6.43D-01 E= -2172.16616789832 Delta-E= -0.000000001726 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16616789832 IErMin= 6 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.297D-01 0.869D-01 0.905D-01 0.330D+00 0.465D+00 Coeff: -0.134D-02 0.297D-01 0.869D-01 0.905D-01 0.330D+00 0.465D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=2.92D-06 DE=-1.73D-09 OVMax= 6.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 9.63D-01 7.51D-01 4.46D-01 6.98D-01 CP: 6.77D-01 E= -2172.16616789903 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16616789903 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-11 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.659D-02 0.194D-01 0.217D-01 0.112D+00 0.258D+00 Coeff-Com: 0.583D+00 Coeff: -0.373D-03 0.659D-02 0.194D-01 0.217D-01 0.112D+00 0.258D+00 Coeff: 0.583D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=7.16D-07 DE=-7.07D-10 OVMax= 9.42D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.01D-09 CP: 1.00D+00 9.63D-01 7.51D-01 4.47D-01 7.09D-01 CP: 7.26D-01 7.51D-01 E= -2172.16616789872 Delta-E= 0.000000000308 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2172.16616789903 IErMin= 8 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 4.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-04-0.629D-03-0.181D-02-0.103D-02 0.140D-01 0.744D-01 Coeff-Com: 0.319D+00 0.596D+00 Coeff: -0.155D-04-0.629D-03-0.181D-02-0.103D-02 0.140D-01 0.744D-01 Coeff: 0.319D+00 0.596D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=2.83D-07 DE= 3.08D-10 OVMax= 3.56D-07 SCF Done: E(RB3LYP) = -2172.16616790 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0087 KE= 2.153508965656D+03 PE=-1.578146226470D+04 EE= 6.108230633512D+03 Leave Link 502 at Wed Mar 26 17:46:24 2014, MaxMem= 1048576000 cpu: 2160.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:46:25 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:46:25 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:47:57 2014, MaxMem= 1048576000 cpu: 732.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.57429237D+00-1.68561854D+00-7.84396709D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052488 -0.000044060 -0.000093719 2 6 0.000007086 0.000036622 0.000046185 3 6 -0.000015225 -0.000053745 -0.000016042 4 6 -0.000003312 0.000012879 -0.000011019 5 6 0.000009753 0.000008411 -0.000001019 6 1 -0.000007774 0.000009550 -0.000011319 7 1 0.000007250 -0.000005366 0.000014044 8 1 -0.000007427 0.000013696 0.000008581 9 1 0.000001406 -0.000001941 -0.000045437 10 8 -0.000026585 0.000011988 -0.000000890 11 8 0.000051961 0.000008156 0.000036454 12 8 0.000003379 0.000029245 -0.000020002 13 1 0.000032888 -0.000017235 0.000020061 14 8 0.000012246 -0.000009755 0.000022644 15 1 -0.000008418 0.000009465 -0.000022787 16 6 0.000076778 0.000088773 0.000040203 17 8 0.000006828 -0.000058340 -0.000030876 18 8 -0.000042927 0.000003785 0.000024342 19 6 -0.000006486 0.000006246 0.000020929 20 1 -0.000007127 -0.000005443 0.000002466 21 1 -0.000004550 -0.000027356 -0.000004255 22 1 -0.000024395 0.000005805 -0.000036503 23 6 -0.000023079 0.000108515 0.000095339 24 6 0.000090881 0.000022329 0.000003915 25 6 0.000045445 0.000005600 -0.000048692 26 6 -0.000049511 -0.000007628 -0.000052063 27 6 0.000018148 -0.000005119 0.000009916 28 1 0.000034121 -0.000055684 -0.000018501 29 1 -0.000022162 -0.000004064 0.000021058 30 1 0.000015729 -0.000026233 0.000000391 31 1 -0.000004128 -0.000017008 -0.000019311 32 1 -0.000004121 0.000045071 -0.000004696 33 8 -0.000114534 -0.000077904 -0.000047739 34 8 -0.000072047 -0.000060143 0.000162637 35 8 -0.000014268 0.000017887 0.000112985 36 1 -0.000008641 -0.000045289 -0.000071320 37 8 -0.000043192 0.000024379 -0.000025982 38 1 0.000025441 -0.000005092 0.000035524 39 6 0.000074778 0.000000570 -0.000041312 40 8 0.000027074 0.000009207 0.000014256 41 8 -0.000064686 -0.000008488 0.000037226 42 6 -0.000032158 -0.000032742 0.000022493 43 1 0.000014458 0.000008213 -0.000026310 44 1 0.000024497 0.000013817 -0.000006795 45 1 -0.000016066 -0.000003959 0.000017856 46 6 -0.000076412 -0.000074028 0.000114507 47 6 0.000105680 0.000002070 0.000088915 48 6 -0.000033724 0.000000105 -0.000031495 49 6 -0.000047608 -0.000046065 0.000092032 50 6 0.000183468 0.000137792 -0.000229045 51 1 0.000025733 -0.000006835 -0.000032943 52 1 0.000004923 -0.000007459 0.000029103 53 1 0.000020608 0.000027003 -0.000052408 54 1 -0.000005808 -0.000030338 0.000036174 55 1 -0.000035141 -0.000000052 -0.000014277 56 8 -0.000073175 -0.000003322 -0.000045553 57 8 -0.000042441 -0.000000988 -0.000048743 58 1 0.000021871 -0.000022805 0.000028105 59 8 0.000000179 -0.000022652 -0.000007035 60 1 0.000000671 0.000000990 0.000002431 61 8 -0.000019056 0.000042383 -0.000024289 62 1 -0.000021127 0.000016814 0.000046707 63 6 0.000311722 0.000144948 -0.000081767 64 8 -0.000103234 -0.000004380 -0.000010336 65 8 -0.000112103 -0.000068462 0.000014659 66 6 0.000001911 0.000011149 0.000014262 67 1 -0.000010523 0.000018736 -0.000018030 68 1 -0.000003833 -0.000042635 0.000011657 69 1 0.000002577 0.000000412 0.000004449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311722 RMS 0.000051987 Leave Link 716 at Wed Mar 26 17:47:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161109 RMS 0.000032517 Search for a local minimum. Step number 36 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32517D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 DE= -2.33D-06 DEPred=-2.50D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 6.2985D-01 1.0744D-01 Trust test= 9.34D-01 RLast= 3.58D-02 DXMaxT set to 3.75D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00065 0.00199 0.00305 0.00391 0.00474 Eigenvalues --- 0.00653 0.00767 0.00871 0.00924 0.01011 Eigenvalues --- 0.01133 0.01192 0.01264 0.01385 0.01431 Eigenvalues --- 0.01448 0.01456 0.01531 0.01558 0.01602 Eigenvalues --- 0.01619 0.01766 0.01810 0.02067 0.02292 Eigenvalues --- 0.02523 0.02539 0.02782 0.03072 0.03124 Eigenvalues --- 0.03218 0.03642 0.03837 0.04062 0.04073 Eigenvalues --- 0.04302 0.04423 0.04511 0.04599 0.04792 Eigenvalues --- 0.04938 0.05039 0.05092 0.05145 0.05199 Eigenvalues --- 0.05331 0.05428 0.05487 0.05643 0.05665 Eigenvalues --- 0.05793 0.05983 0.06193 0.06333 0.06564 Eigenvalues --- 0.06659 0.06711 0.06797 0.06912 0.07103 Eigenvalues --- 0.07202 0.07326 0.07370 0.07548 0.07628 Eigenvalues --- 0.07991 0.08121 0.08585 0.09026 0.09556 Eigenvalues --- 0.09845 0.10007 0.10130 0.10214 0.10240 Eigenvalues --- 0.10784 0.10792 0.10819 0.11082 0.11579 Eigenvalues --- 0.13181 0.13713 0.14700 0.15044 0.15469 Eigenvalues --- 0.15873 0.15903 0.15955 0.15968 0.15991 Eigenvalues --- 0.15998 0.16004 0.16024 0.16028 0.16049 Eigenvalues --- 0.16077 0.16112 0.16156 0.16223 0.16285 Eigenvalues --- 0.16380 0.16814 0.18093 0.18254 0.18559 Eigenvalues --- 0.18860 0.19279 0.19487 0.20114 0.20174 Eigenvalues --- 0.20747 0.20890 0.21492 0.22256 0.22849 Eigenvalues --- 0.23686 0.24517 0.24649 0.24949 0.25114 Eigenvalues --- 0.25168 0.25628 0.25937 0.26162 0.26638 Eigenvalues --- 0.27184 0.27680 0.27818 0.27879 0.28096 Eigenvalues --- 0.28372 0.29209 0.29726 0.30025 0.30221 Eigenvalues --- 0.30277 0.30367 0.30525 0.30605 0.30737 Eigenvalues --- 0.30874 0.30922 0.30971 0.31096 0.31190 Eigenvalues --- 0.31252 0.31325 0.31543 0.31591 0.31642 Eigenvalues --- 0.31669 0.31752 0.31831 0.31866 0.31941 Eigenvalues --- 0.32053 0.32354 0.32464 0.32833 0.33375 Eigenvalues --- 0.34172 0.34794 0.38388 0.38638 0.39594 Eigenvalues --- 0.39970 0.40691 0.40953 0.41277 0.41339 Eigenvalues --- 0.41817 0.42073 0.42500 0.42694 0.43002 Eigenvalues --- 0.43081 0.43501 0.43759 0.44134 0.44464 Eigenvalues --- 0.46091 0.46211 0.48202 0.50416 0.53355 Eigenvalues --- 0.53495 0.53599 0.53614 0.53769 0.53883 Eigenvalues --- 0.53920 0.54403 0.55098 0.61403 0.65914 Eigenvalues --- 0.68513 0.78703 0.86011 0.86553 0.89008 Eigenvalues --- 0.92924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-8.03453508D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.81D-06 SmlDif= 1.00D-05 RMS Error= 0.7926898841D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01823 0.18749 -0.34590 0.01847 0.12171 Iteration 1 RMS(Cart)= 0.00171746 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ITry= 1 IFail=0 DXMaxC= 6.42D-03 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53261 0.00004 0.00000 0.00003 0.00003 2.53264 R2 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R3 2.84792 0.00000 -0.00002 0.00001 -0.00001 2.84791 R4 2.89678 -0.00004 -0.00001 -0.00012 -0.00013 2.89664 R5 2.06035 0.00004 0.00002 0.00006 0.00007 2.06043 R6 2.69094 0.00007 0.00005 0.00006 0.00011 2.69105 R7 2.67786 0.00003 0.00000 0.00011 0.00011 2.67797 R8 2.89275 -0.00001 0.00001 0.00001 0.00002 2.89277 R9 2.08179 0.00001 0.00000 0.00002 0.00002 2.08181 R10 2.66692 0.00003 0.00001 -0.00002 -0.00002 2.66691 R11 2.83044 -0.00001 0.00000 -0.00004 -0.00004 2.83039 R12 2.08703 0.00002 0.00000 0.00003 0.00002 2.08705 R13 2.68268 0.00000 0.00001 0.00000 0.00000 2.68268 R14 2.04703 0.00001 0.00000 0.00001 0.00002 2.04704 R15 2.69269 -0.00002 -0.00003 0.00003 0.00000 2.69269 R16 1.84690 0.00000 0.00001 0.00002 0.00003 1.84693 R17 1.83706 0.00000 0.00000 0.00000 0.00000 1.83707 R18 2.55017 0.00010 0.00002 0.00004 0.00006 2.55023 R19 2.28803 0.00005 0.00001 0.00005 0.00006 2.28809 R20 2.71613 -0.00001 -0.00002 -0.00003 -0.00006 2.71608 R21 2.06431 0.00000 0.00000 0.00002 0.00003 2.06434 R22 2.06400 0.00003 0.00000 0.00003 0.00003 2.06403 R23 2.06384 0.00003 0.00002 0.00003 0.00005 2.06389 R24 2.92374 -0.00003 0.00001 -0.00011 -0.00009 2.92364 R25 2.07010 0.00007 0.00003 0.00013 0.00016 2.07026 R26 2.68611 -0.00009 -0.00016 -0.00016 -0.00032 2.68579 R27 2.91087 -0.00001 -0.00003 0.00002 -0.00001 2.91086 R28 2.91978 0.00008 0.00007 0.00006 0.00013 2.91991 R29 2.07070 0.00002 0.00001 0.00003 0.00004 2.07074 R30 2.67480 -0.00002 -0.00006 0.00009 0.00002 2.67483 R31 2.68432 0.00003 0.00003 -0.00018 -0.00015 2.68417 R32 2.94600 0.00006 0.00006 0.00022 0.00027 2.94627 R33 2.07537 0.00002 0.00000 0.00003 0.00004 2.07540 R34 2.68817 -0.00002 -0.00002 -0.00009 -0.00011 2.68806 R35 2.93108 -0.00004 -0.00002 -0.00003 -0.00005 2.93103 R36 2.06730 0.00002 0.00001 0.00004 0.00005 2.06735 R37 2.66750 0.00001 0.00002 0.00000 0.00002 2.66752 R38 2.07183 0.00002 0.00001 0.00004 0.00004 2.07187 R39 2.72854 0.00016 0.00013 0.00023 0.00036 2.72891 R40 1.85109 -0.00005 -0.00004 -0.00007 -0.00011 1.85098 R41 1.84249 -0.00001 0.00000 -0.00001 -0.00001 1.84248 R42 2.52374 -0.00002 -0.00002 -0.00010 -0.00012 2.52363 R43 2.29661 0.00004 -0.00002 0.00010 0.00008 2.29669 R44 2.72709 -0.00001 -0.00004 0.00005 0.00001 2.72709 R45 2.06035 0.00003 0.00001 0.00004 0.00005 2.06040 R46 2.06249 0.00002 0.00001 0.00002 0.00003 2.06252 R47 2.06858 0.00001 0.00000 -0.00001 -0.00001 2.06858 R48 2.90152 -0.00002 0.00003 -0.00014 -0.00011 2.90141 R49 2.07842 0.00004 0.00001 0.00008 0.00009 2.07850 R50 2.67756 -0.00002 0.00000 -0.00005 -0.00005 2.67751 R51 2.91036 0.00003 0.00005 0.00003 0.00008 2.91044 R52 2.90996 -0.00001 0.00001 0.00004 0.00005 2.91001 R53 2.07001 0.00002 0.00001 0.00002 0.00002 2.07004 R54 2.71411 0.00005 0.00000 0.00003 0.00003 2.71414 R55 2.61641 -0.00004 0.00000 -0.00004 -0.00004 2.61637 R56 2.93582 -0.00004 -0.00003 -0.00005 -0.00008 2.93573 R57 2.07421 0.00003 0.00001 0.00004 0.00005 2.07425 R58 2.70428 0.00000 -0.00001 0.00003 0.00002 2.70430 R59 2.91749 -0.00005 -0.00001 -0.00012 -0.00013 2.91736 R60 2.06725 0.00004 0.00001 0.00007 0.00008 2.06733 R61 2.69895 -0.00002 -0.00001 -0.00009 -0.00010 2.69886 R62 2.05611 -0.00001 -0.00001 -0.00004 -0.00005 2.05606 R63 1.84209 0.00001 0.00001 0.00001 0.00002 1.84211 R64 1.83146 0.00000 0.00000 0.00000 0.00000 1.83146 R65 1.84281 0.00004 0.00003 0.00006 0.00009 1.84290 R66 2.51602 0.00006 0.00001 -0.00003 -0.00002 2.51600 R67 2.29882 0.00001 0.00001 0.00002 0.00003 2.29885 R68 2.72792 0.00002 0.00002 0.00002 0.00005 2.72796 R69 2.06260 0.00002 0.00000 0.00002 0.00002 2.06263 R70 2.05647 0.00004 0.00001 0.00008 0.00009 2.05656 R71 2.06169 0.00000 0.00000 -0.00002 -0.00002 2.06167 A1 2.16355 -0.00003 -0.00001 -0.00005 -0.00006 2.16349 A2 2.09692 -0.00011 -0.00006 -0.00023 -0.00029 2.09663 A3 2.02081 0.00014 0.00007 0.00030 0.00038 2.02119 A4 1.94898 0.00001 0.00002 -0.00002 0.00000 1.94898 A5 1.96039 0.00001 0.00005 0.00003 0.00009 1.96047 A6 1.87237 -0.00005 -0.00009 0.00001 -0.00008 1.87229 A7 1.82459 -0.00002 -0.00004 -0.00008 -0.00011 1.82448 A8 1.92347 -0.00001 -0.00005 0.00000 -0.00005 1.92342 A9 1.93500 0.00006 0.00011 0.00005 0.00016 1.93516 A10 1.91926 0.00000 0.00000 -0.00005 -0.00004 1.91922 A11 1.86634 0.00000 -0.00001 0.00002 0.00001 1.86635 A12 1.97468 0.00000 0.00000 0.00001 0.00001 1.97470 A13 1.87840 0.00000 0.00001 0.00002 0.00003 1.87843 A14 1.88093 -0.00001 -0.00003 -0.00001 -0.00004 1.88089 A15 1.94225 0.00001 0.00003 0.00001 0.00003 1.94229 A16 1.91569 -0.00001 0.00003 -0.00006 -0.00002 1.91567 A17 1.87108 0.00001 -0.00004 0.00004 0.00001 1.87108 A18 1.93928 0.00001 0.00001 0.00003 0.00003 1.93931 A19 1.91562 0.00001 -0.00001 0.00003 0.00003 1.91565 A20 1.90656 0.00000 0.00000 -0.00002 -0.00001 1.90655 A21 1.91536 -0.00001 0.00000 -0.00003 -0.00003 1.91533 A22 2.12567 0.00003 0.00001 0.00003 0.00004 2.12571 A23 2.07376 -0.00001 0.00001 -0.00002 -0.00002 2.07374 A24 2.08369 -0.00002 -0.00002 -0.00001 -0.00003 2.08366 A25 2.05453 -0.00001 0.00001 0.00000 0.00001 2.05454 A26 2.07741 -0.00010 -0.00007 -0.00017 -0.00024 2.07717 A27 1.90750 0.00002 0.00005 -0.00001 0.00005 1.90755 A28 1.84574 0.00000 0.00000 0.00001 0.00000 1.84574 A29 2.11276 0.00013 0.00008 0.00027 0.00035 2.11311 A30 2.09576 -0.00005 -0.00001 -0.00012 -0.00013 2.09563 A31 2.07421 -0.00008 -0.00004 -0.00016 -0.00021 2.07400 A32 2.18274 0.00014 0.00007 0.00041 0.00048 2.18322 A33 1.95727 0.00001 -0.00003 -0.00003 -0.00006 1.95720 A34 1.82716 0.00000 0.00000 -0.00009 -0.00009 1.82707 A35 1.93314 -0.00002 -0.00002 0.00006 0.00004 1.93318 A36 1.90900 -0.00001 0.00002 0.00001 0.00003 1.90903 A37 1.91973 0.00002 0.00001 0.00008 0.00009 1.91982 A38 1.91528 -0.00001 0.00001 -0.00003 -0.00001 1.91526 A39 1.86572 0.00000 0.00001 -0.00011 -0.00011 1.86561 A40 1.91692 0.00004 -0.00002 0.00031 0.00029 1.91721 A41 1.98181 -0.00004 0.00002 0.00004 0.00006 1.98187 A42 1.91904 -0.00001 -0.00003 0.00000 -0.00003 1.91900 A43 1.93540 0.00003 0.00002 0.00008 0.00010 1.93550 A44 1.84534 -0.00001 0.00000 -0.00030 -0.00030 1.84504 A45 1.90051 0.00002 0.00000 -0.00012 -0.00012 1.90039 A46 1.98695 -0.00005 0.00009 -0.00014 -0.00005 1.98689 A47 1.98411 0.00004 0.00006 0.00032 0.00038 1.98449 A48 1.89860 -0.00002 -0.00014 -0.00018 -0.00032 1.89828 A49 1.81528 -0.00003 0.00002 -0.00006 -0.00003 1.81525 A50 1.86923 0.00004 -0.00005 0.00017 0.00012 1.86934 A51 1.95566 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-0.00001 -0.00066 -0.00151 -0.00217 -2.61981 D180 -0.54570 -0.00002 -0.00068 -0.00159 -0.00227 -0.54796 D181 1.58921 -0.00001 -0.00064 -0.00153 -0.00217 1.58703 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006425 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-1.179281D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:47:57 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.883864 -0.396295 0.891528 2 6 0 -3.204259 0.435795 -0.612391 3 6 0 -3.343329 1.782969 0.105504 4 6 0 -3.533164 1.557552 1.607657 5 6 0 -4.574065 0.504660 1.834125 6 1 0 -4.259780 2.258320 -0.278922 7 1 0 -2.563487 1.217008 2.012007 8 1 0 -5.101980 0.473793 2.779524 9 1 0 -3.185173 0.557027 -1.695793 10 8 0 -4.312808 -0.424158 -0.368476 11 8 0 -1.997312 -0.156878 -0.164898 12 8 0 -2.220925 2.621158 -0.065727 13 1 0 -1.778016 2.399674 -0.908340 14 8 0 -3.930011 2.755213 2.258368 15 1 0 -3.260797 3.419015 2.020537 16 6 0 -5.972544 -1.408111 1.140917 17 8 0 -6.094939 -2.505185 0.364605 18 8 0 -6.776414 -1.228105 2.028292 19 6 0 -5.041923 -3.077761 -0.428559 20 1 0 -4.070430 -3.010145 0.066386 21 1 0 -5.319403 -4.128237 -0.540317 22 1 0 -4.994660 -2.602279 -1.410653 23 6 0 -0.100903 -0.409308 -1.695707 24 6 0 0.844680 -0.311854 0.533830 25 6 0 0.594992 -1.836692 0.529531 26 6 0 -0.786244 -2.202065 -0.094548 27 6 0 -1.321179 -1.076456 -1.017888 28 1 0 0.503132 -1.214780 -2.127625 29 1 0 0.563614 -2.167806 1.576214 30 1 0 -0.602169 -3.098317 -0.694273 31 1 0 -2.012021 -1.493481 -1.760109 32 1 0 0.166853 0.156490 1.256294 33 8 0 0.659557 0.301757 -0.728205 34 8 0 2.139227 0.053483 0.990144 35 8 0 1.591741 -2.547259 -0.195025 36 1 0 2.387774 -2.597806 0.373472 37 8 0 -1.747491 -2.541153 0.881984 38 1 0 -2.184913 -1.705191 1.127856 39 6 0 -0.483398 0.626845 -2.769393 40 8 0 -0.103637 0.429225 -4.034360 41 8 0 -1.187223 1.584744 -2.516116 42 6 0 0.990169 -0.440564 -4.394415 43 1 0 1.180574 -0.220922 -5.445267 44 1 0 1.876126 -0.198865 -3.804585 45 1 0 0.709866 -1.493876 -4.293382 46 6 0 3.823208 1.240038 -0.354771 47 6 0 4.569351 1.437248 1.960430 48 6 0 5.230747 0.073509 1.688225 49 6 0 4.338764 -0.886059 0.853340 50 6 0 3.247461 -0.115309 0.079825 51 1 0 4.734369 1.009125 -0.925943 52 1 0 5.441697 -0.398767 2.656360 53 1 0 4.990151 -1.393778 0.135903 54 1 0 2.935874 -0.670970 -0.802186 55 1 0 3.696993 1.309342 2.610481 56 8 0 4.154917 2.074024 0.741573 57 8 0 5.436318 2.289624 2.622796 58 1 0 6.262995 2.274960 2.106433 59 8 0 6.443590 0.384347 0.995186 60 1 0 7.059202 -0.356577 1.101677 61 8 0 3.748015 -1.918068 1.644321 62 1 0 3.049450 -1.473312 2.159353 63 6 0 2.919986 1.921043 -1.399972 64 8 0 2.163134 2.983157 -1.132122 65 8 0 2.940443 1.463216 -2.526848 66 6 0 1.793793 3.414261 0.195149 67 1 0 0.821520 3.894222 0.069916 68 1 0 1.704665 2.570644 0.876856 69 1 0 2.528677 4.125606 0.574879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1626269 0.0555977 0.0551165 Leave Link 202 at Wed Mar 26 17:47:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5347.2126591768 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:47:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.32D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:48:01 2014, MaxMem= 1048576000 cpu: 25.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:48:01 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000033 -0.000006 0.000069 Rot= 1.000000 -0.000021 0.000014 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 17:48:03 2014, MaxMem= 1048576000 cpu: 16.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16615690938 DIIS: error= 5.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16615690938 IErMin= 1 ErrMin= 5.18D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=4.01D-04 OVMax= 4.91D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.12D-06 CP: 1.00D+00 E= -2172.16616904341 Delta-E= -0.000012134032 Rises=F Damp=F DIIS: error= 7.52D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16616904341 IErMin= 2 ErrMin= 7.52D-06 ErrMax= 7.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-01 0.106D+01 Coeff: -0.634D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=6.86D-05 DE=-1.21D-05 OVMax= 1.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.44D-07 CP: 1.00D+00 1.08D+00 E= -2172.16616910752 Delta-E= -0.000000064109 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16616910752 IErMin= 2 ErrMin= 7.52D-06 ErrMax= 9.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.591D+00 0.452D+00 Coeff: -0.436D-01 0.591D+00 0.452D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=7.32D-05 DE=-6.41D-08 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.92D-07 CP: 1.00D+00 1.09D+00 4.98D-01 E= -2172.16616918806 Delta-E= -0.000000080544 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16616918806 IErMin= 4 ErrMin= 4.22D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.189D+00 0.296D+00 0.532D+00 Coeff: -0.158D-01 0.189D+00 0.296D+00 0.532D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.90D-05 DE=-8.05D-08 OVMax= 4.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.09D+00 5.86D-01 6.49D-01 E= -2172.16616920241 Delta-E= -0.000000014345 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16616920241 IErMin= 5 ErrMin= 8.68D-07 ErrMax= 8.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-02 0.602D-01 0.138D+00 0.316D+00 0.491D+00 Coeff: -0.547D-02 0.602D-01 0.138D+00 0.316D+00 0.491D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=5.83D-06 DE=-1.43D-08 OVMax= 7.76D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.34D-08 CP: 1.00D+00 1.09D+00 6.01D-01 6.96D-01 6.49D-01 E= -2172.16616920375 Delta-E= -0.000000001345 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16616920375 IErMin= 6 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03-0.848D-05 0.244D-01 0.791D-01 0.245D+00 0.652D+00 Coeff: -0.295D-03-0.848D-05 0.244D-01 0.791D-01 0.245D+00 0.652D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=1.19D-06 DE=-1.35D-09 OVMax= 1.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.09D+00 6.06D-01 7.08D-01 6.95D-01 CP: 7.04D-01 E= -2172.16616920382 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16616920382 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03-0.615D-02 0.860D-03 0.153D-01 0.930D-01 0.375D+00 Coeff-Com: 0.522D+00 Coeff: 0.358D-03-0.615D-02 0.860D-03 0.153D-01 0.930D-01 0.375D+00 Coeff: 0.522D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=5.70D-07 DE=-7.09D-11 OVMax= 7.95D-07 SCF Done: E(RB3LYP) = -2172.16616920 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0087 KE= 2.153507840611D+03 PE=-1.578077430736D+04 EE= 6.107887638370D+03 Leave Link 502 at Wed Mar 26 17:51:32 2014, MaxMem= 1048576000 cpu: 1664.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:51:32 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:51:32 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:53:04 2014, MaxMem= 1048576000 cpu: 732.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.57856222D+00-1.68492527D+00-7.85749970D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008427 -0.000039024 -0.000057500 2 6 0.000001488 0.000014752 0.000003496 3 6 -0.000012987 -0.000038549 0.000014092 4 6 -0.000010039 0.000011705 -0.000008783 5 6 -0.000009376 0.000006077 0.000002946 6 1 0.000003511 0.000013345 -0.000007629 7 1 0.000001809 -0.000003151 0.000007982 8 1 -0.000001279 0.000011618 0.000002921 9 1 0.000002644 -0.000004813 -0.000011266 10 8 -0.000011486 -0.000009204 0.000006732 11 8 0.000027264 0.000027530 0.000001640 12 8 0.000006307 0.000040528 -0.000029077 13 1 0.000008006 -0.000009552 0.000019149 14 8 0.000011433 -0.000005981 0.000015863 15 1 -0.000005755 0.000006693 -0.000021409 16 6 0.000032967 0.000064105 0.000034092 17 8 -0.000014549 -0.000023411 -0.000030910 18 8 -0.000010634 -0.000009779 0.000000644 19 6 0.000015893 0.000021113 0.000034689 20 1 -0.000006249 0.000000736 0.000003365 21 1 0.000001817 -0.000014512 -0.000007079 22 1 -0.000019832 0.000006549 -0.000024158 23 6 0.000006213 0.000023206 0.000015138 24 6 -0.000035390 0.000025633 -0.000027972 25 6 0.000038720 -0.000020376 -0.000027221 26 6 -0.000014574 -0.000001624 -0.000007056 27 6 0.000004720 -0.000011600 0.000014526 28 1 0.000002422 -0.000021743 -0.000003838 29 1 -0.000011021 -0.000000108 0.000017999 30 1 0.000008901 -0.000013449 0.000020240 31 1 -0.000001355 -0.000002289 -0.000008657 32 1 -0.000001331 0.000023767 0.000009916 33 8 -0.000033949 -0.000003587 0.000012420 34 8 -0.000053804 0.000011030 0.000054593 35 8 -0.000018291 0.000036779 0.000005069 36 1 -0.000002468 -0.000003985 0.000002261 37 8 -0.000016548 -0.000010964 -0.000035923 38 1 0.000010741 -0.000008121 0.000015509 39 6 0.000016725 -0.000009048 -0.000013494 40 8 0.000026096 0.000021864 0.000003121 41 8 0.000004348 -0.000015032 -0.000017695 42 6 -0.000040308 -0.000016688 -0.000002321 43 1 0.000006985 -0.000001004 -0.000012253 44 1 -0.000001656 0.000009877 0.000016365 45 1 0.000008263 -0.000005023 0.000006922 46 6 -0.000035220 -0.000020394 0.000078109 47 6 0.000071737 -0.000020025 0.000100338 48 6 -0.000021720 0.000000238 -0.000013556 49 6 -0.000014639 -0.000040515 0.000045003 50 6 0.000084489 0.000046857 -0.000096451 51 1 0.000017133 -0.000007315 -0.000011155 52 1 -0.000000521 0.000002485 0.000017566 53 1 0.000007926 -0.000004202 -0.000003368 54 1 -0.000013726 -0.000030107 0.000012588 55 1 -0.000010170 -0.000001287 -0.000006314 56 8 -0.000071654 0.000028408 -0.000077838 57 8 -0.000021101 -0.000018557 -0.000051795 58 1 0.000008665 -0.000007560 0.000017414 59 8 0.000005945 -0.000001460 0.000002775 60 1 -0.000003224 -0.000001002 0.000005337 61 8 0.000029499 0.000006740 -0.000003284 62 1 0.000012660 0.000005046 0.000011352 63 6 0.000124861 -0.000028372 -0.000038074 64 8 -0.000049507 0.000040509 -0.000007945 65 8 -0.000035024 -0.000004767 0.000016094 66 6 0.000002390 -0.000016043 0.000007885 67 1 0.000000427 0.000012904 -0.000003009 68 1 -0.000002199 -0.000015910 0.000008625 69 1 0.000007008 0.000000041 0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124861 RMS 0.000026099 Leave Link 716 at Wed Mar 26 17:53:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098181 RMS 0.000015911 Search for a local minimum. Step number 37 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15911D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 DE= -1.31D-06 DEPred=-1.18D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 6.2985D-01 3.5671D-02 Trust test= 1.11D+00 RLast= 1.19D-02 DXMaxT set to 3.75D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00062 0.00236 0.00293 0.00385 0.00467 Eigenvalues --- 0.00648 0.00758 0.00873 0.00920 0.01010 Eigenvalues --- 0.01138 0.01192 0.01264 0.01349 0.01439 Eigenvalues --- 0.01446 0.01450 0.01499 0.01543 0.01603 Eigenvalues --- 0.01620 0.01757 0.01808 0.02069 0.02300 Eigenvalues --- 0.02493 0.02549 0.02775 0.03076 0.03112 Eigenvalues --- 0.03246 0.03636 0.03861 0.04071 0.04098 Eigenvalues --- 0.04305 0.04436 0.04512 0.04581 0.04801 Eigenvalues --- 0.04933 0.04999 0.05068 0.05095 0.05177 Eigenvalues --- 0.05271 0.05382 0.05489 0.05529 0.05683 Eigenvalues --- 0.05802 0.05991 0.06177 0.06397 0.06528 Eigenvalues --- 0.06601 0.06671 0.06804 0.06975 0.07126 Eigenvalues --- 0.07213 0.07359 0.07368 0.07568 0.07631 Eigenvalues --- 0.07983 0.08133 0.08570 0.09047 0.09564 Eigenvalues --- 0.09811 0.09978 0.10144 0.10217 0.10249 Eigenvalues --- 0.10785 0.10796 0.10806 0.11168 0.11602 Eigenvalues --- 0.13160 0.13771 0.14704 0.15031 0.15507 Eigenvalues --- 0.15799 0.15888 0.15948 0.15976 0.15984 Eigenvalues --- 0.15994 0.16005 0.16014 0.16035 0.16044 Eigenvalues --- 0.16079 0.16083 0.16167 0.16215 0.16298 Eigenvalues --- 0.16625 0.16806 0.18030 0.18335 0.18657 Eigenvalues --- 0.19052 0.19295 0.19610 0.20146 0.20180 Eigenvalues --- 0.20776 0.21021 0.21750 0.22371 0.22901 Eigenvalues --- 0.23698 0.24565 0.24753 0.24889 0.25086 Eigenvalues --- 0.25224 0.25650 0.25809 0.26060 0.26660 Eigenvalues --- 0.27403 0.27721 0.27842 0.27896 0.28085 Eigenvalues --- 0.28507 0.29227 0.29590 0.29982 0.30221 Eigenvalues --- 0.30272 0.30355 0.30529 0.30613 0.30737 Eigenvalues --- 0.30868 0.30922 0.30951 0.31103 0.31169 Eigenvalues --- 0.31248 0.31326 0.31543 0.31592 0.31603 Eigenvalues --- 0.31662 0.31789 0.31812 0.31867 0.31942 Eigenvalues --- 0.31953 0.32435 0.32693 0.33235 0.33367 Eigenvalues --- 0.34165 0.35016 0.38033 0.39036 0.39598 Eigenvalues --- 0.40025 0.40692 0.40943 0.41337 0.41528 Eigenvalues --- 0.41818 0.42079 0.42306 0.42689 0.43011 Eigenvalues --- 0.43133 0.43571 0.43766 0.44178 0.44504 Eigenvalues --- 0.46097 0.46191 0.48961 0.50398 0.53359 Eigenvalues --- 0.53509 0.53614 0.53643 0.53844 0.53910 Eigenvalues --- 0.53980 0.54403 0.55008 0.61690 0.65906 Eigenvalues --- 0.70205 0.79713 0.86693 0.87352 0.89024 Eigenvalues --- 0.94703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.18171289D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.68D-05 SmlDif= 1.00D-05 RMS Error= 0.4901496452D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.11575 0.02878 -0.23566 0.05189 0.03923 Iteration 1 RMS(Cart)= 0.00212234 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 8.27D-03 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53264 0.00002 0.00001 0.00003 0.00004 2.53268 R2 2.61472 -0.00001 0.00001 -0.00003 -0.00002 2.61470 R3 2.84791 -0.00002 -0.00002 -0.00006 -0.00009 2.84782 R4 2.89664 0.00001 -0.00003 -0.00002 -0.00005 2.89659 R5 2.06043 0.00001 0.00002 0.00004 0.00006 2.06049 R6 2.69105 0.00003 0.00003 0.00011 0.00014 2.69119 R7 2.67797 0.00001 0.00003 0.00001 0.00004 2.67801 R8 2.89277 0.00000 -0.00001 0.00001 0.00000 2.89277 R9 2.08181 0.00000 0.00001 0.00002 0.00002 2.08183 R10 2.66691 0.00003 0.00000 0.00004 0.00004 2.66695 R11 2.83039 0.00000 -0.00001 -0.00002 -0.00004 2.83036 R12 2.08705 0.00001 0.00001 0.00003 0.00004 2.08709 R13 2.68268 0.00000 0.00000 -0.00003 -0.00003 2.68266 R14 2.04704 0.00001 0.00000 0.00002 0.00002 2.04706 R15 2.69269 0.00002 0.00000 0.00004 0.00004 2.69273 R16 1.84693 -0.00001 0.00001 -0.00001 0.00000 1.84693 R17 1.83707 0.00000 0.00000 0.00000 0.00001 1.83707 R18 2.55023 0.00003 0.00004 0.00008 0.00011 2.55034 R19 2.28809 0.00001 0.00001 0.00003 0.00004 2.28813 R20 2.71608 -0.00001 -0.00001 -0.00004 -0.00005 2.71603 R21 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R22 2.06403 0.00002 0.00001 0.00005 0.00006 2.06409 R23 2.06389 0.00002 0.00002 0.00006 0.00008 2.06397 R24 2.92364 0.00001 0.00001 -0.00002 -0.00001 2.92363 R25 2.07026 0.00002 0.00004 0.00008 0.00012 2.07038 R26 2.68579 -0.00001 -0.00010 -0.00012 -0.00023 2.68556 R27 2.91086 0.00002 -0.00004 0.00006 0.00002 2.91089 R28 2.91991 0.00001 0.00004 0.00015 0.00019 2.92010 R29 2.07074 0.00002 0.00001 0.00004 0.00006 2.07079 R30 2.67483 -0.00001 -0.00002 0.00005 0.00003 2.67486 R31 2.68417 0.00004 0.00001 -0.00003 -0.00003 2.68415 R32 2.94627 0.00000 0.00007 0.00010 0.00017 2.94644 R33 2.07540 0.00002 0.00001 0.00004 0.00005 2.07545 R34 2.68806 -0.00003 -0.00003 -0.00008 -0.00011 2.68795 R35 2.93103 0.00001 0.00001 -0.00014 -0.00013 2.93090 R36 2.06735 0.00000 0.00000 0.00002 0.00002 2.06737 R37 2.66752 -0.00001 0.00000 -0.00001 -0.00001 2.66751 R38 2.07187 0.00001 0.00001 0.00002 0.00004 2.07191 R39 2.72891 0.00010 0.00008 0.00031 0.00038 2.72929 R40 1.85098 0.00000 -0.00002 -0.00005 -0.00007 1.85091 R41 1.84248 -0.00001 -0.00001 -0.00003 -0.00003 1.84245 R42 2.52363 -0.00001 0.00001 -0.00004 -0.00002 2.52360 R43 2.29669 -0.00002 0.00001 0.00000 0.00001 2.29670 R44 2.72709 -0.00003 0.00000 -0.00003 -0.00003 2.72707 R45 2.06040 0.00001 0.00001 0.00004 0.00005 2.06045 R46 2.06252 0.00001 0.00001 0.00001 0.00002 2.06254 R47 2.06858 0.00000 0.00000 0.00001 0.00001 2.06859 R48 2.90141 -0.00003 -0.00009 -0.00005 -0.00014 2.90126 R49 2.07850 0.00002 0.00002 0.00008 0.00011 2.07861 R50 2.67751 -0.00003 -0.00001 -0.00008 -0.00009 2.67742 R51 2.91044 -0.00002 0.00000 -0.00004 -0.00004 2.91040 R52 2.91001 -0.00002 -0.00001 -0.00001 -0.00002 2.90999 R53 2.07004 0.00000 0.00000 0.00002 0.00002 2.07005 R54 2.71414 0.00006 0.00004 0.00012 0.00016 2.71431 R55 2.61637 -0.00004 -0.00002 -0.00004 -0.00007 2.61630 R56 2.93573 -0.00001 -0.00001 -0.00003 -0.00004 2.93570 R57 2.07425 0.00001 0.00001 0.00004 0.00005 2.07430 R58 2.70430 0.00000 0.00000 0.00002 0.00002 2.70432 R59 2.91736 0.00006 0.00003 0.00013 0.00016 2.91752 R60 2.06733 0.00001 0.00002 0.00004 0.00006 2.06739 R61 2.69886 -0.00003 -0.00003 -0.00009 -0.00012 2.69874 R62 2.05606 0.00001 -0.00001 0.00003 0.00001 2.05608 R63 1.84211 0.00000 0.00000 0.00000 0.00000 1.84211 R64 1.83146 0.00000 0.00000 -0.00001 0.00000 1.83146 R65 1.84290 0.00000 0.00002 0.00001 0.00002 1.84293 R66 2.51600 0.00005 0.00002 0.00011 0.00013 2.51613 R67 2.29885 -0.00001 0.00000 0.00002 0.00002 2.29887 R68 2.72796 0.00001 0.00001 0.00006 0.00008 2.72804 R69 2.06263 0.00001 0.00000 0.00002 0.00003 2.06265 R70 2.05656 0.00002 0.00002 0.00006 0.00008 2.05663 R71 2.06167 0.00001 0.00000 -0.00001 -0.00001 2.06167 A1 2.16349 0.00000 -0.00002 0.00001 0.00000 2.16349 A2 2.09663 -0.00004 -0.00008 -0.00016 -0.00024 2.09640 A3 2.02119 0.00003 0.00011 0.00016 0.00026 2.02145 A4 1.94898 0.00000 0.00003 -0.00007 -0.00004 1.94894 A5 1.96047 0.00000 -0.00002 0.00013 0.00011 1.96059 A6 1.87229 0.00001 -0.00004 0.00003 -0.00001 1.87228 A7 1.82448 0.00000 -0.00002 -0.00008 -0.00010 1.82438 A8 1.92342 -0.00001 0.00005 -0.00013 -0.00008 1.92334 A9 1.93516 0.00000 0.00000 0.00012 0.00012 1.93528 A10 1.91922 0.00000 -0.00004 0.00010 0.00006 1.91927 A11 1.86635 0.00000 0.00001 0.00000 0.00001 1.86636 A12 1.97470 0.00001 0.00002 -0.00004 -0.00001 1.97468 A13 1.87843 0.00000 0.00002 0.00006 0.00008 1.87850 A14 1.88089 -0.00001 0.00000 -0.00004 -0.00004 1.88085 A15 1.94229 -0.00001 -0.00001 -0.00007 -0.00008 1.94221 A16 1.91567 0.00000 -0.00002 0.00002 0.00000 1.91567 A17 1.87108 0.00000 0.00000 0.00000 0.00000 1.87109 A18 1.93931 0.00000 0.00001 -0.00001 0.00001 1.93932 A19 1.91565 0.00000 0.00000 -0.00003 -0.00003 1.91562 A20 1.90655 0.00000 0.00001 0.00004 0.00006 1.90661 A21 1.91533 0.00000 -0.00001 -0.00003 -0.00004 1.91529 A22 2.12571 0.00000 0.00000 0.00000 0.00000 2.12571 A23 2.07374 0.00001 0.00002 0.00003 0.00005 2.07379 A24 2.08366 -0.00001 -0.00002 -0.00003 -0.00005 2.08361 A25 2.05454 -0.00001 -0.00002 0.00009 0.00007 2.05461 A26 2.07717 -0.00001 -0.00004 -0.00010 -0.00014 2.07703 A27 1.90755 0.00000 0.00001 0.00002 0.00003 1.90758 A28 1.84574 -0.00001 0.00000 -0.00005 -0.00004 1.84570 A29 2.11311 -0.00001 0.00007 0.00009 0.00017 2.11328 A30 2.09563 0.00002 -0.00002 0.00001 -0.00001 2.09563 A31 2.07400 -0.00001 -0.00005 -0.00010 -0.00015 2.07385 A32 2.18322 -0.00003 0.00008 0.00007 0.00015 2.18337 A33 1.95720 0.00000 0.00000 -0.00002 -0.00002 1.95718 A34 1.82707 0.00001 -0.00001 0.00005 0.00004 1.82712 A35 1.93318 -0.00002 -0.00001 -0.00006 -0.00007 1.93311 A36 1.90903 0.00000 -0.00001 0.00001 0.00000 1.90903 A37 1.91982 0.00002 0.00003 0.00008 0.00012 1.91994 A38 1.91526 -0.00001 -0.00002 -0.00006 -0.00008 1.91519 A39 1.86561 -0.00002 -0.00001 -0.00009 -0.00010 1.86551 A40 1.91721 0.00001 -0.00004 0.00005 0.00000 1.91721 A41 1.98187 0.00001 -0.00005 0.00001 -0.00004 1.98183 A42 1.91900 0.00000 0.00009 -0.00008 0.00001 1.91902 A43 1.93550 0.00000 0.00006 -0.00005 0.00001 1.93551 A44 1.84504 0.00000 -0.00005 0.00017 0.00012 1.84516 A45 1.90039 0.00004 0.00003 0.00015 0.00017 1.90057 A46 1.98689 -0.00001 0.00005 0.00006 0.00011 1.98700 A47 1.98449 -0.00006 -0.00004 -0.00007 -0.00011 1.98438 A48 1.89828 -0.00002 -0.00008 -0.00006 -0.00013 1.89815 A49 1.81525 0.00001 -0.00002 0.00013 0.00010 1.81535 A50 1.86934 0.00004 0.00005 -0.00020 -0.00015 1.86919 A51 1.95578 0.00002 0.00010 0.00027 0.00036 1.95614 A52 1.87496 0.00000 -0.00001 -0.00003 -0.00003 1.87492 A53 1.96184 -0.00003 -0.00001 0.00001 0.00000 1.96184 A54 1.86035 -0.00001 -0.00002 -0.00004 -0.00005 1.86029 A55 1.87531 0.00000 -0.00006 -0.00022 -0.00028 1.87503 A56 1.93356 0.00001 0.00001 -0.00001 0.00000 1.93357 A57 1.95386 -0.00002 0.00002 0.00001 0.00003 1.95389 A58 1.83626 0.00000 -0.00005 -0.00015 -0.00020 1.83607 A59 1.96347 0.00001 0.00002 0.00018 0.00020 1.96367 A60 1.90311 0.00001 0.00003 0.00007 0.00011 1.90321 A61 1.92976 0.00001 0.00001 0.00007 0.00009 1.92984 A62 1.87237 -0.00002 -0.00004 -0.00021 -0.00025 1.87212 A63 1.93718 0.00000 -0.00004 -0.00002 -0.00006 1.93712 A64 1.85004 0.00000 0.00001 0.00006 0.00007 1.85012 A65 1.93022 0.00000 0.00003 0.00006 0.00009 1.93030 A66 1.87730 0.00000 -0.00001 -0.00004 -0.00005 1.87725 A67 1.94380 -0.00001 0.00000 -0.00004 -0.00004 1.94377 A68 1.92227 0.00000 0.00000 -0.00001 -0.00001 1.92226 A69 2.04884 0.00001 0.00009 0.00018 0.00027 2.04911 A70 2.05653 -0.00003 -0.00016 0.00005 -0.00011 2.05642 A71 1.87509 0.00000 0.00012 0.00004 0.00016 1.87525 A72 1.84835 0.00001 0.00000 0.00011 0.00011 1.84845 A73 2.08299 0.00001 0.00001 0.00013 0.00014 2.08313 A74 2.12788 0.00001 -0.00008 -0.00002 -0.00011 2.12777 A75 2.06999 -0.00002 0.00006 -0.00011 -0.00005 2.06994 A76 2.14249 -0.00003 -0.00001 -0.00008 -0.00009 2.14240 A77 1.82494 0.00001 -0.00001 0.00007 0.00006 1.82499 A78 1.92511 -0.00003 0.00007 -0.00017 -0.00009 1.92502 A79 1.94211 0.00001 -0.00005 0.00002 -0.00003 1.94209 A80 1.91186 0.00001 -0.00006 0.00007 0.00002 1.91187 A81 1.90447 0.00000 0.00001 0.00006 0.00007 1.90454 A82 1.95096 0.00000 0.00003 -0.00004 -0.00002 1.95094 A83 1.84659 0.00000 -0.00006 -0.00002 -0.00008 1.84651 A84 1.96965 0.00002 0.00006 -0.00007 -0.00001 1.96964 A85 1.94176 0.00001 -0.00007 0.00012 0.00005 1.94180 A86 1.90864 0.00000 0.00003 0.00001 0.00004 1.90868 A87 1.79901 0.00000 0.00001 -0.00007 -0.00006 1.79895 A88 1.98466 -0.00003 0.00002 0.00003 0.00005 1.98471 A89 1.92148 0.00001 0.00000 0.00001 0.00001 1.92149 A90 1.94610 -0.00001 0.00003 0.00004 0.00007 1.94617 A91 1.93996 0.00000 -0.00001 -0.00002 -0.00002 1.93993 A92 1.90242 0.00000 -0.00005 -0.00017 -0.00022 1.90220 A93 1.86154 0.00001 0.00006 0.00007 0.00013 1.86166 A94 1.88991 0.00000 -0.00004 0.00008 0.00003 1.88994 A95 1.97730 0.00001 0.00004 0.00005 0.00009 1.97739 A96 1.88354 0.00000 -0.00002 -0.00004 -0.00006 1.88348 A97 1.83098 0.00000 -0.00001 0.00000 -0.00001 1.83097 A98 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A99 1.93962 0.00000 0.00002 -0.00004 -0.00002 1.93960 A100 1.93662 0.00000 -0.00004 0.00002 -0.00002 1.93660 A101 1.94633 -0.00001 0.00005 -0.00002 0.00003 1.94636 A102 1.87258 0.00001 -0.00004 -0.00008 -0.00012 1.87246 A103 1.96730 -0.00003 0.00001 -0.00004 -0.00002 1.96727 A104 1.90077 -0.00001 -0.00006 -0.00014 -0.00020 1.90057 A105 1.92396 0.00004 -0.00001 0.00025 0.00025 1.92421 A106 1.84849 0.00000 0.00004 0.00000 0.00005 1.84854 A107 1.94232 -0.00001 0.00005 0.00011 0.00015 1.94247 A108 1.85980 0.00002 -0.00004 0.00004 -0.00001 1.85980 A109 1.92937 -0.00002 -0.00008 -0.00012 -0.00020 1.92917 A110 1.89385 -0.00001 0.00007 -0.00014 -0.00007 1.89378 A111 1.90578 0.00002 0.00004 0.00015 0.00019 1.90597 A112 1.93226 -0.00001 -0.00004 -0.00003 -0.00007 1.93219 A113 2.05244 -0.00001 0.00007 -0.00005 0.00002 2.05246 A114 1.84248 0.00002 0.00003 0.00007 0.00010 1.84258 A115 1.89555 0.00000 0.00000 -0.00001 -0.00001 1.89554 A116 1.83303 -0.00001 -0.00004 0.00000 -0.00003 1.83300 A117 2.15266 -0.00006 0.00002 0.00001 0.00004 2.15270 A118 2.04022 0.00005 -0.00001 0.00004 0.00003 2.04025 A119 2.08995 0.00001 -0.00001 -0.00004 -0.00005 2.08990 A120 2.17565 -0.00007 -0.00006 -0.00007 -0.00013 2.17552 A121 1.82733 0.00000 -0.00005 -0.00001 -0.00006 1.82728 A122 1.94485 0.00000 -0.00003 -0.00006 -0.00010 1.94476 A123 1.92026 0.00000 0.00005 0.00008 0.00013 1.92039 A124 1.91749 0.00001 0.00002 0.00003 0.00005 1.91754 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-1.80831 -0.00002 -0.00027 -0.00154 -0.00181 -1.81012 D91 2.42379 0.00000 -0.00019 -0.00120 -0.00139 2.42240 D92 -1.79472 0.00001 -0.00017 -0.00119 -0.00136 -1.79608 D93 0.23812 -0.00001 -0.00024 -0.00144 -0.00168 0.23643 D94 -1.78593 0.00001 -0.00023 -0.00133 -0.00156 -1.78749 D95 0.27875 0.00002 -0.00021 -0.00133 -0.00153 0.27721 D96 2.31158 0.00000 -0.00027 -0.00158 -0.00185 2.30973 D97 1.34646 0.00000 -0.00029 0.00057 0.00028 1.34674 D98 -2.77712 0.00001 -0.00022 0.00076 0.00054 -2.77658 D99 -0.75138 0.00000 -0.00028 0.00059 0.00032 -0.75106 D100 -1.48826 0.00000 0.00011 0.00097 0.00108 -1.48719 D101 0.58506 0.00001 0.00006 0.00095 0.00102 0.58608 D102 2.70643 0.00000 0.00006 0.00087 0.00093 2.70736 D103 2.77042 0.00001 0.00014 0.00110 0.00123 2.77166 D104 -1.43944 0.00001 0.00009 0.00108 0.00118 -1.43826 D105 0.68193 0.00000 0.00009 0.00100 0.00109 0.68302 D106 0.71589 0.00001 0.00016 0.00127 0.00142 0.71731 D107 2.78921 0.00002 0.00011 0.00125 0.00136 2.79057 D108 -1.37261 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-3.06674 0.00001 0.00025 0.00009 0.00034 -3.06640 D145 1.11773 0.00000 0.00023 0.00008 0.00032 1.11805 D146 -0.94818 0.00001 0.00029 0.00008 0.00037 -0.94781 D147 0.49058 0.00000 -0.00001 -0.00069 -0.00070 0.48988 D148 -1.63432 0.00000 -0.00001 -0.00060 -0.00061 -1.63492 D149 2.63018 -0.00001 -0.00003 -0.00063 -0.00066 2.62952 D150 0.88635 -0.00002 -0.00029 -0.00067 -0.00096 0.88539 D151 2.98103 -0.00001 -0.00025 -0.00063 -0.00088 2.98016 D152 -1.25699 -0.00001 -0.00030 -0.00076 -0.00105 -1.25804 D153 0.35168 0.00001 -0.00014 0.00013 -0.00001 0.35167 D154 2.43170 0.00000 -0.00021 -0.00010 -0.00031 2.43139 D155 -1.82331 -0.00002 -0.00018 -0.00017 -0.00034 -1.82366 D156 2.44384 0.00001 -0.00013 0.00012 -0.00002 2.44382 D157 -1.75932 0.00000 -0.00021 -0.00012 -0.00032 -1.75964 D158 0.26885 -0.00002 -0.00017 -0.00018 -0.00035 0.26850 D159 -1.70463 0.00001 -0.00017 0.00012 -0.00005 -1.70468 D160 0.37540 0.00000 -0.00024 -0.00011 -0.00036 0.37504 D161 2.40357 -0.00002 -0.00021 -0.00018 -0.00039 2.40318 D162 2.75530 0.00000 -0.00001 0.00001 0.00000 2.75529 D163 -1.38479 0.00000 0.00005 0.00005 0.00010 -1.38470 D164 0.72564 0.00000 0.00003 0.00005 0.00008 0.72572 D165 -1.48674 0.00000 -0.00008 -0.00013 -0.00021 -1.48695 D166 0.60644 0.00000 -0.00001 -0.00006 -0.00007 0.60637 D167 2.69762 0.00001 0.00006 0.00001 0.00007 2.69769 D168 2.73325 0.00000 -0.00002 0.00007 0.00005 2.73330 D169 -1.45675 0.00000 0.00005 0.00014 0.00019 -1.45657 D170 0.63443 0.00001 0.00012 0.00021 0.00033 0.63476 D171 0.71233 -0.00001 -0.00004 0.00001 -0.00003 0.71230 D172 2.80551 -0.00002 0.00003 0.00008 0.00011 2.80562 D173 -1.38650 0.00000 0.00010 0.00015 0.00025 -1.38624 D174 1.28127 -0.00001 0.00004 -0.00014 -0.00010 1.28118 D175 -0.90592 -0.00001 -0.00003 -0.00029 -0.00031 -0.90623 D176 -2.95941 -0.00002 0.00002 -0.00025 -0.00023 -2.95963 D177 -0.31035 0.00000 -0.00007 0.00048 0.00041 -0.30993 D178 2.86095 -0.00003 -0.00050 0.00021 -0.00030 2.86065 D179 -2.61981 -0.00001 -0.00056 -0.00120 -0.00177 -2.62158 D180 -0.54796 -0.00001 -0.00058 -0.00121 -0.00179 -0.54976 D181 1.58703 -0.00001 -0.00056 -0.00119 -0.00174 1.58529 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008268 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-4.512607D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:53:05 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.884668 -0.397283 0.891045 2 6 0 -3.204199 0.435662 -0.611597 3 6 0 -3.343815 1.782475 0.106814 4 6 0 -3.534618 1.556440 1.608752 5 6 0 -4.575663 0.503481 1.834116 6 1 0 -4.259983 2.258016 -0.278082 7 1 0 -2.565198 1.215675 2.013588 8 1 0 -5.104306 0.472404 2.779113 9 1 0 -3.184853 0.557405 -1.694968 10 8 0 -4.312628 -0.424800 -0.368506 11 8 0 -1.997113 -0.156798 -0.164138 12 8 0 -2.221311 2.620799 -0.063292 13 1 0 -1.777183 2.399002 -0.905181 14 8 0 -3.931767 2.753845 2.259721 15 1 0 -3.262755 3.417869 2.021929 16 6 0 -5.973166 -1.409370 1.139844 17 8 0 -6.095352 -2.506323 0.363225 18 8 0 -6.776972 -1.230063 2.027450 19 6 0 -5.042924 -3.077467 -0.431699 20 1 0 -4.070838 -3.009327 0.062011 21 1 0 -5.319627 -4.128142 -0.543813 22 1 0 -4.997493 -2.601304 -1.413595 23 6 0 -0.100297 -0.407632 -1.694643 24 6 0 0.844669 -0.310841 0.535308 25 6 0 0.594923 -1.835771 0.530780 26 6 0 -0.785464 -2.201715 -0.095065 27 6 0 -1.320544 -1.075628 -1.017622 28 1 0 0.504183 -1.212750 -2.126754 29 1 0 0.562265 -2.166806 1.577477 30 1 0 -0.599801 -3.097149 -0.695544 31 1 0 -2.011043 -1.492344 -1.760364 32 1 0 0.166991 0.157584 1.257906 33 8 0 0.659493 0.303126 -0.726564 34 8 0 2.139380 0.054215 0.991340 35 8 0 1.592505 -2.546381 -0.192474 36 1 0 2.387792 -2.597227 0.376975 37 8 0 -1.747414 -2.543171 0.879942 38 1 0 -2.185299 -1.707924 1.127343 39 6 0 -0.482886 0.628848 -2.767996 40 8 0 -0.104701 0.430957 -4.033381 41 8 0 -1.185760 1.587261 -2.513984 42 6 0 0.987450 -0.440402 -4.394608 43 1 0 1.177364 -0.220775 -5.445581 44 1 0 1.874230 -0.200174 -3.805392 45 1 0 0.705610 -1.493307 -4.293543 46 6 0 3.823755 1.238799 -0.355241 47 6 0 4.570770 1.438358 1.959527 48 6 0 5.231426 0.074017 1.688603 49 6 0 4.338854 -0.886113 0.855029 50 6 0 3.247578 -0.115789 0.080883 51 1 0 4.734875 1.006824 -0.926157 52 1 0 5.442434 -0.397264 2.657238 53 1 0 4.989921 -1.394607 0.137800 54 1 0 2.935551 -0.672425 -0.800367 55 1 0 3.698646 1.311607 2.610135 56 8 0 4.155729 2.073888 0.740125 57 8 0 5.438490 2.291134 2.620316 58 1 0 6.265186 2.274851 2.104030 59 8 0 6.444244 0.383537 0.994908 60 1 0 7.059524 -0.357570 1.102030 61 8 0 3.748293 -1.917206 1.647229 62 1 0 3.050132 -1.471765 2.162240 63 6 0 2.920897 1.918894 -1.401318 64 8 0 2.164442 2.981722 -1.134857 65 8 0 2.940631 1.459216 -2.527466 66 6 0 1.795673 3.414818 0.191970 67 1 0 0.824358 3.896562 0.066026 68 1 0 1.704752 2.571923 0.874399 69 1 0 2.531788 4.125104 0.571284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1626618 0.0555866 0.0551014 Leave Link 202 at Wed Mar 26 17:53:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5347.0746808329 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:53:05 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.33D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:53:08 2014, MaxMem= 1048576000 cpu: 25.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:53:08 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000170 -0.000172 0.000189 Rot= 1.000000 -0.000010 -0.000004 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 17:53:10 2014, MaxMem= 1048576000 cpu: 16.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16615104187 DIIS: error= 6.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16615104187 IErMin= 1 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=3.44D-04 OVMax= 5.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 1.00D+00 E= -2172.16616934000 Delta-E= -0.000018298127 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16616934000 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.105D+01 Coeff: -0.521D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.43D-04 DE=-1.83D-05 OVMax= 1.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.07D+00 E= -2172.16616921984 Delta-E= 0.000000120158 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16616934000 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.674D+00 0.376D+00 Coeff: -0.494D-01 0.674D+00 0.376D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.18D-04 DE= 1.20D-07 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.91D-07 CP: 1.00D+00 1.08D+00 4.09D-01 E= -2172.16616960457 Delta-E= -0.000000384736 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16616960457 IErMin= 4 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.235D+00 0.198D+00 0.586D+00 Coeff: -0.191D-01 0.235D+00 0.198D+00 0.586D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=3.05D-05 DE=-3.85D-07 OVMax= 3.81D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.09D+00 4.48D-01 6.80D-01 E= -2172.16616961657 Delta-E= -0.000000011998 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16616961657 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.678D-01 0.810D-01 0.378D+00 0.480D+00 Coeff: -0.610D-02 0.678D-01 0.810D-01 0.378D+00 0.480D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=8.07D-06 DE=-1.20D-08 OVMax= 1.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.09D+00 4.58D-01 7.56D-01 6.12D-01 E= -2172.16616961988 Delta-E= -0.000000003309 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16616961988 IErMin= 6 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 4.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-03 0.408D-02 0.142D-01 0.105D+00 0.205D+00 0.672D+00 Coeff: -0.615D-03 0.408D-02 0.142D-01 0.105D+00 0.205D+00 0.672D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=1.59D-06 DE=-3.31D-09 OVMax= 2.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.09D+00 4.59D-01 7.71D-01 6.48D-01 CP: 7.34D-01 E= -2172.16616961988 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16616961988 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.485D-02 0.480D-03 0.280D-01 0.813D-01 0.428D+00 Coeff-Com: 0.467D+00 Coeff: 0.248D-03-0.485D-02 0.480D-03 0.280D-01 0.813D-01 0.428D+00 Coeff: 0.467D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.09D-06 DE= 1.82D-12 OVMax= 1.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.28D-09 CP: 1.00D+00 1.09D+00 4.59D-01 7.72D-01 6.53D-01 CP: 7.93D-01 5.26D-01 E= -2172.16616962004 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 4.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16616962004 IErMin= 8 ErrMin= 4.66D-08 ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 4.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.348D-02-0.139D-02 0.465D-02 0.250D-01 0.178D+00 Coeff-Com: 0.279D+00 0.518D+00 Coeff: 0.219D-03-0.348D-02-0.139D-02 0.465D-02 0.250D-01 0.178D+00 Coeff: 0.279D+00 0.518D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=2.99D-07 DE=-1.64D-10 OVMax= 5.07D-07 SCF Done: E(RB3LYP) = -2172.16616962 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0087 KE= 2.153506588066D+03 PE=-1.578049883626D+04 EE= 6.107751397742D+03 Leave Link 502 at Wed Mar 26 17:57:05 2014, MaxMem= 1048576000 cpu: 1874.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 17:57:06 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 17:57:06 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 17:58:38 2014, MaxMem= 1048576000 cpu: 733.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.57896709D+00-1.68342751D+00-7.84909052D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009943 -0.000009973 -0.000017478 2 6 0.000006402 0.000003754 -0.000020983 3 6 -0.000000344 -0.000014910 0.000019015 4 6 -0.000003107 -0.000002268 -0.000011259 5 6 -0.000013567 0.000012154 0.000003249 6 1 0.000006455 0.000007705 0.000002318 7 1 -0.000005829 -0.000004103 -0.000001613 8 1 0.000002654 0.000001733 -0.000006630 9 1 0.000002902 -0.000002498 -0.000001671 10 8 0.000023486 0.000021088 -0.000002556 11 8 -0.000016192 -0.000011277 0.000000557 12 8 -0.000017708 0.000027925 -0.000018302 13 1 0.000013408 0.000000932 -0.000007157 14 8 0.000004575 0.000000978 0.000005868 15 1 -0.000001349 0.000007000 -0.000012899 16 6 -0.000000375 -0.000005743 0.000041259 17 8 -0.000019789 0.000022388 -0.000012387 18 8 0.000005853 -0.000005894 -0.000030738 19 6 0.000021024 0.000005962 0.000016883 20 1 -0.000012367 -0.000011317 -0.000007989 21 1 0.000001050 0.000004180 -0.000000708 22 1 -0.000004967 -0.000001087 -0.000001464 23 6 0.000040004 -0.000036207 -0.000026200 24 6 -0.000020166 0.000016568 -0.000054110 25 6 -0.000018457 -0.000019215 -0.000006368 26 6 -0.000007880 0.000001558 -0.000003934 27 6 0.000003431 -0.000024941 0.000015223 28 1 -0.000013549 0.000005955 0.000002614 29 1 -0.000000801 0.000009606 0.000004685 30 1 -0.000000236 0.000005872 0.000010918 31 1 -0.000002899 0.000000904 0.000007219 32 1 0.000016623 0.000002956 -0.000000333 33 8 -0.000024115 0.000029129 0.000023845 34 8 0.000022158 -0.000002971 0.000045238 35 8 -0.000026191 0.000000495 -0.000019540 36 1 0.000025338 0.000003444 0.000018296 37 8 -0.000025216 0.000009750 -0.000028430 38 1 0.000013321 0.000004197 0.000014088 39 6 -0.000021973 -0.000005299 -0.000002412 40 8 0.000028747 0.000000896 0.000009330 41 8 0.000007180 -0.000012454 0.000009103 42 6 -0.000013568 -0.000005038 -0.000005123 43 1 -0.000001027 -0.000008260 0.000005309 44 1 -0.000004058 0.000001442 -0.000002611 45 1 0.000007679 -0.000001513 -0.000000816 46 6 0.000015136 0.000001731 0.000047541 47 6 0.000039314 -0.000009970 0.000057883 48 6 -0.000015430 0.000004412 0.000001666 49 6 0.000005943 -0.000009393 -0.000013679 50 6 0.000002129 -0.000004033 -0.000034611 51 1 -0.000002883 -0.000003324 0.000003473 52 1 -0.000001758 0.000006294 0.000002759 53 1 -0.000006208 -0.000004112 0.000012553 54 1 0.000006098 -0.000006391 0.000016220 55 1 0.000002658 0.000000402 -0.000003497 56 8 -0.000044189 0.000026625 -0.000051344 57 8 -0.000021210 -0.000015148 -0.000024409 58 1 0.000001059 -0.000005298 0.000006247 59 8 0.000006467 -0.000000039 0.000006274 60 1 -0.000000594 -0.000002745 0.000004738 61 8 -0.000012874 0.000017744 0.000008561 62 1 0.000008047 -0.000008913 0.000003642 63 6 0.000013080 -0.000031804 -0.000011419 64 8 -0.000000421 0.000015322 -0.000002566 65 8 -0.000000167 0.000021273 0.000023269 66 6 0.000001838 -0.000019707 0.000007644 67 1 0.000010252 0.000001220 -0.000005216 68 1 0.000001608 0.000004402 -0.000005472 69 1 0.000005603 -0.000002151 -0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057883 RMS 0.000015790 Leave Link 716 at Wed Mar 26 17:58:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063577 RMS 0.000012164 Search for a local minimum. Step number 38 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12164D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 DE= -4.16D-07 DEPred=-4.51D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 1.13D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00067 0.00223 0.00308 0.00383 0.00450 Eigenvalues --- 0.00682 0.00747 0.00845 0.00888 0.01005 Eigenvalues --- 0.01141 0.01201 0.01230 0.01297 0.01409 Eigenvalues --- 0.01446 0.01450 0.01489 0.01557 0.01613 Eigenvalues --- 0.01661 0.01738 0.01802 0.02070 0.02295 Eigenvalues --- 0.02509 0.02576 0.02867 0.03072 0.03135 Eigenvalues --- 0.03253 0.03631 0.03876 0.04062 0.04131 Eigenvalues --- 0.04316 0.04440 0.04512 0.04606 0.04814 Eigenvalues --- 0.04919 0.05027 0.05059 0.05165 0.05187 Eigenvalues --- 0.05265 0.05398 0.05491 0.05548 0.05695 Eigenvalues --- 0.05805 0.05993 0.06185 0.06485 0.06580 Eigenvalues --- 0.06649 0.06783 0.06808 0.07012 0.07188 Eigenvalues --- 0.07231 0.07370 0.07389 0.07577 0.07631 Eigenvalues --- 0.08016 0.08118 0.08628 0.09087 0.09567 Eigenvalues --- 0.09782 0.09969 0.10183 0.10217 0.10274 Eigenvalues --- 0.10788 0.10794 0.10814 0.11154 0.11611 Eigenvalues --- 0.13184 0.13793 0.14739 0.15077 0.15478 Eigenvalues --- 0.15729 0.15895 0.15949 0.15985 0.15992 Eigenvalues --- 0.16002 0.16007 0.16014 0.16037 0.16039 Eigenvalues --- 0.16078 0.16092 0.16179 0.16222 0.16298 Eigenvalues --- 0.16690 0.16826 0.17984 0.18364 0.18676 Eigenvalues --- 0.19062 0.19309 0.19524 0.20148 0.20186 Eigenvalues --- 0.20811 0.21067 0.21919 0.22414 0.23192 Eigenvalues --- 0.23721 0.24549 0.24643 0.24896 0.25103 Eigenvalues --- 0.25226 0.25630 0.25663 0.26105 0.26678 Eigenvalues --- 0.27145 0.27728 0.27830 0.27849 0.28123 Eigenvalues --- 0.28417 0.29245 0.29689 0.30103 0.30230 Eigenvalues --- 0.30293 0.30457 0.30602 0.30735 0.30800 Eigenvalues --- 0.30873 0.30920 0.30965 0.31129 0.31155 Eigenvalues --- 0.31246 0.31327 0.31538 0.31592 0.31633 Eigenvalues --- 0.31716 0.31785 0.31823 0.31900 0.31944 Eigenvalues --- 0.32059 0.32393 0.32717 0.33345 0.33420 Eigenvalues --- 0.34274 0.35181 0.37444 0.38961 0.39611 Eigenvalues --- 0.40250 0.40701 0.40935 0.41332 0.41505 Eigenvalues --- 0.41878 0.42081 0.42557 0.42715 0.43013 Eigenvalues --- 0.43282 0.43560 0.43759 0.44160 0.44523 Eigenvalues --- 0.46095 0.46232 0.48355 0.50424 0.53364 Eigenvalues --- 0.53506 0.53615 0.53651 0.53860 0.53915 Eigenvalues --- 0.54111 0.54404 0.55011 0.61901 0.65929 Eigenvalues --- 0.70596 0.79101 0.86722 0.87642 0.88998 Eigenvalues --- 0.95462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-9.32378859D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.17D-06 SmlDif= 1.00D-05 RMS Error= 0.2923303787D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.86919 0.26850 -0.12342 -0.11033 0.09605 Iteration 1 RMS(Cart)= 0.00083298 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 3.54D-03 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53268 0.00000 0.00001 0.00001 0.00002 2.53271 R2 2.61470 0.00000 0.00000 0.00001 0.00001 2.61470 R3 2.84782 0.00001 0.00000 0.00001 0.00001 2.84783 R4 2.89659 0.00001 -0.00002 0.00000 -0.00002 2.89658 R5 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R6 2.69119 -0.00002 0.00002 -0.00002 0.00000 2.69119 R7 2.67801 -0.00001 0.00000 -0.00002 -0.00001 2.67799 R8 2.89277 0.00000 -0.00001 -0.00002 -0.00003 2.89274 R9 2.08183 0.00000 0.00000 -0.00002 -0.00002 2.08182 R10 2.66695 0.00001 0.00001 0.00003 0.00004 2.66699 R11 2.83036 0.00000 -0.00001 0.00001 0.00000 2.83036 R12 2.08709 0.00000 0.00001 -0.00001 -0.00001 2.08708 R13 2.68266 0.00000 0.00000 0.00000 0.00000 2.68266 R14 2.04706 0.00000 0.00000 -0.00001 -0.00001 2.04705 R15 2.69273 -0.00001 0.00001 -0.00002 -0.00001 2.69272 R16 1.84693 0.00001 -0.00001 0.00002 0.00001 1.84694 R17 1.83707 0.00000 0.00000 0.00001 0.00001 1.83708 R18 2.55034 -0.00001 0.00001 -0.00001 0.00001 2.55035 R19 2.28813 -0.00003 0.00000 -0.00002 -0.00002 2.28811 R20 2.71603 0.00000 0.00001 -0.00001 0.00000 2.71603 R21 2.06434 -0.00001 -0.00001 -0.00003 -0.00004 2.06430 R22 2.06409 0.00000 0.00001 -0.00001 0.00000 2.06409 R23 2.06397 0.00000 0.00001 0.00000 0.00001 2.06398 R24 2.92363 0.00000 -0.00004 0.00004 0.00000 2.92363 R25 2.07038 -0.00001 0.00003 -0.00004 -0.00001 2.07037 R26 2.68556 0.00003 0.00003 -0.00001 0.00002 2.68558 R27 2.91089 -0.00001 0.00001 -0.00002 -0.00001 2.91087 R28 2.92010 0.00002 -0.00002 0.00009 0.00006 2.92017 R29 2.07079 -0.00001 0.00000 -0.00002 -0.00002 2.07077 R30 2.67486 0.00000 0.00001 -0.00004 -0.00003 2.67483 R31 2.68415 0.00005 0.00001 0.00005 0.00007 2.68422 R32 2.94644 -0.00001 0.00002 -0.00002 0.00000 2.94644 R33 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R34 2.68795 0.00000 -0.00002 -0.00001 -0.00003 2.68793 R35 2.93090 -0.00004 0.00000 -0.00009 -0.00009 2.93081 R36 2.06737 -0.00001 0.00000 -0.00003 -0.00003 2.06734 R37 2.66751 -0.00001 0.00000 -0.00001 -0.00001 2.66750 R38 2.07191 0.00000 0.00000 -0.00001 -0.00001 2.07190 R39 2.72929 0.00001 0.00000 0.00011 0.00011 2.72940 R40 1.85091 0.00003 -0.00001 0.00002 0.00002 1.85093 R41 1.84245 0.00000 0.00000 0.00000 0.00000 1.84244 R42 2.52360 0.00000 -0.00001 -0.00003 -0.00003 2.52357 R43 2.29670 -0.00001 0.00002 -0.00003 -0.00001 2.29670 R44 2.72707 -0.00001 0.00002 -0.00004 -0.00003 2.72704 R45 2.06045 -0.00001 0.00000 -0.00001 -0.00001 2.06044 R46 2.06254 -0.00001 0.00000 0.00000 0.00000 2.06254 R47 2.06859 0.00000 0.00000 -0.00001 -0.00002 2.06857 R48 2.90126 0.00001 -0.00005 -0.00001 -0.00007 2.90120 R49 2.07861 0.00000 0.00001 0.00000 0.00001 2.07862 R50 2.67742 -0.00002 -0.00001 -0.00006 -0.00007 2.67735 R51 2.91040 -0.00002 -0.00001 0.00000 -0.00001 2.91039 R52 2.90999 -0.00001 -0.00001 -0.00003 -0.00004 2.90995 R53 2.07005 -0.00001 0.00000 -0.00002 -0.00002 2.07003 R54 2.71431 0.00003 0.00002 0.00009 0.00011 2.71442 R55 2.61630 -0.00003 -0.00002 -0.00006 -0.00009 2.61622 R56 2.93570 0.00000 -0.00002 0.00002 0.00001 2.93571 R57 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 R58 2.70432 0.00001 0.00000 0.00001 0.00002 2.70433 R59 2.91752 0.00000 0.00001 0.00004 0.00005 2.91757 R60 2.06739 -0.00001 0.00001 -0.00002 -0.00001 2.06738 R61 2.69874 0.00000 -0.00001 -0.00003 -0.00004 2.69870 R62 2.05608 -0.00001 -0.00001 -0.00002 -0.00003 2.05605 R63 1.84211 0.00000 0.00000 0.00000 0.00000 1.84212 R64 1.83146 0.00000 0.00000 0.00000 0.00000 1.83146 R65 1.84293 -0.00001 0.00001 -0.00001 -0.00001 1.84292 R66 2.51613 -0.00001 0.00001 0.00003 0.00004 2.51617 R67 2.29887 -0.00003 -0.00001 -0.00002 -0.00003 2.29884 R68 2.72804 -0.00001 0.00000 0.00002 0.00002 2.72806 R69 2.06265 -0.00001 0.00000 -0.00002 -0.00001 2.06264 R70 2.05663 -0.00001 0.00001 -0.00002 -0.00001 2.05662 R71 2.06167 0.00000 0.00000 -0.00001 -0.00001 2.06166 A1 2.16349 -0.00001 -0.00001 -0.00001 -0.00002 2.16347 A2 2.09640 -0.00001 -0.00004 -0.00006 -0.00010 2.09630 A3 2.02145 0.00002 0.00006 0.00006 0.00011 2.02156 A4 1.94894 0.00000 0.00001 0.00009 0.00010 1.94904 A5 1.96059 0.00000 -0.00005 -0.00007 -0.00012 1.96047 A6 1.87228 0.00003 0.00002 0.00004 0.00006 1.87234 A7 1.82438 0.00000 0.00000 0.00002 0.00002 1.82439 A8 1.92334 0.00000 0.00002 0.00002 0.00004 1.92338 A9 1.93528 -0.00004 0.00000 -0.00010 -0.00010 1.93518 A10 1.91927 -0.00001 -0.00001 -0.00007 -0.00008 1.91920 A11 1.86636 0.00000 0.00000 -0.00002 -0.00002 1.86634 A12 1.97468 0.00001 0.00001 0.00014 0.00015 1.97483 A13 1.87850 0.00000 0.00002 -0.00006 -0.00004 1.87846 A14 1.88085 0.00001 -0.00003 0.00013 0.00010 1.88095 A15 1.94221 -0.00001 0.00001 -0.00014 -0.00013 1.94208 A16 1.91567 0.00001 -0.00001 -0.00004 -0.00005 1.91561 A17 1.87109 0.00000 0.00001 0.00001 0.00002 1.87111 A18 1.93932 -0.00001 0.00001 0.00000 0.00001 1.93933 A19 1.91562 -0.00001 -0.00001 -0.00002 -0.00003 1.91559 A20 1.90661 0.00000 0.00001 0.00004 0.00005 1.90665 A21 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A22 2.12571 0.00000 0.00001 -0.00003 -0.00002 2.12569 A23 2.07379 0.00000 0.00000 0.00002 0.00001 2.07380 A24 2.08361 0.00000 0.00000 0.00001 0.00001 2.08362 A25 2.05461 0.00001 -0.00002 -0.00001 -0.00003 2.05458 A26 2.07703 -0.00001 -0.00005 -0.00004 -0.00008 2.07695 A27 1.90758 0.00001 -0.00002 0.00010 0.00008 1.90766 A28 1.84570 0.00000 0.00000 -0.00003 -0.00002 1.84567 A29 2.11328 0.00001 0.00001 0.00001 0.00002 2.11330 A30 2.09563 0.00001 -0.00001 0.00002 0.00001 2.09564 A31 2.07385 -0.00002 0.00000 -0.00003 -0.00004 2.07381 A32 2.18337 0.00001 0.00003 0.00001 0.00004 2.18342 A33 1.95718 0.00001 0.00002 0.00003 0.00005 1.95723 A34 1.82712 0.00000 0.00000 0.00000 0.00001 1.82712 A35 1.93311 0.00000 -0.00002 -0.00002 -0.00004 1.93307 A36 1.90903 -0.00001 -0.00001 -0.00004 -0.00005 1.90898 A37 1.91994 0.00000 0.00002 0.00005 0.00007 1.92001 A38 1.91519 0.00000 -0.00001 -0.00003 -0.00005 1.91514 A39 1.86551 0.00000 -0.00004 0.00007 0.00003 1.86554 A40 1.91721 0.00001 0.00007 -0.00005 0.00002 1.91723 A41 1.98183 -0.00003 0.00002 -0.00016 -0.00013 1.98169 A42 1.91902 0.00001 0.00002 0.00007 0.00009 1.91911 A43 1.93551 0.00002 -0.00002 0.00011 0.00009 1.93560 A44 1.84516 0.00000 -0.00005 -0.00003 -0.00009 1.84507 A45 1.90057 0.00000 0.00003 0.00002 0.00004 1.90061 A46 1.98700 0.00000 -0.00007 0.00010 0.00003 1.98703 A47 1.98438 -0.00003 0.00000 -0.00010 -0.00010 1.98428 A48 1.89815 -0.00001 -0.00001 -0.00005 -0.00005 1.89810 A49 1.81535 -0.00002 -0.00006 -0.00006 -0.00013 1.81522 A50 1.86919 0.00005 0.00011 0.00008 0.00020 1.86939 A51 1.95614 0.00001 -0.00003 0.00011 0.00008 1.95622 A52 1.87492 -0.00001 0.00002 -0.00006 -0.00005 1.87488 A53 1.96184 -0.00001 -0.00005 0.00002 -0.00003 1.96181 A54 1.86029 -0.00001 0.00000 0.00000 -0.00001 1.86029 A55 1.87503 0.00000 0.00003 -0.00007 -0.00004 1.87499 A56 1.93357 0.00001 0.00004 0.00001 0.00005 1.93361 A57 1.95389 0.00000 -0.00003 -0.00001 -0.00003 1.95385 A58 1.83607 0.00000 0.00001 -0.00003 -0.00002 1.83605 A59 1.96367 0.00001 -0.00001 0.00008 0.00007 1.96374 A60 1.90321 0.00000 0.00003 0.00002 0.00005 1.90326 A61 1.92984 -0.00001 -0.00001 -0.00003 -0.00004 1.92980 A62 1.87212 0.00000 0.00001 -0.00003 -0.00002 1.87210 A63 1.93712 0.00000 0.00003 -0.00004 -0.00001 1.93711 A64 1.85012 0.00000 0.00002 -0.00002 0.00000 1.85012 A65 1.93030 0.00000 0.00000 -0.00005 -0.00005 1.93025 A66 1.87725 0.00001 -0.00001 0.00010 0.00010 1.87734 A67 1.94377 0.00000 -0.00003 0.00003 0.00000 1.94376 A68 1.92226 -0.00001 -0.00001 -0.00002 -0.00003 1.92223 A69 2.04911 -0.00002 -0.00003 0.00002 -0.00001 2.04910 A70 2.05642 0.00006 0.00001 0.00003 0.00004 2.05647 A71 1.87525 0.00000 0.00005 -0.00001 0.00004 1.87529 A72 1.84845 0.00000 -0.00001 0.00002 0.00001 1.84847 A73 2.08313 0.00002 -0.00001 0.00005 0.00004 2.08317 A74 2.12777 -0.00003 -0.00003 -0.00004 -0.00006 2.12771 A75 2.06994 0.00000 0.00004 0.00000 0.00003 2.06997 A76 2.14240 0.00003 0.00006 -0.00001 0.00005 2.14245 A77 1.82499 0.00000 -0.00002 0.00002 0.00000 1.82499 A78 1.92502 -0.00001 0.00010 -0.00016 -0.00006 1.92496 A79 1.94209 0.00001 -0.00007 0.00012 0.00005 1.94214 A80 1.91187 0.00000 -0.00009 0.00009 0.00000 1.91187 A81 1.90454 0.00000 0.00001 -0.00002 -0.00001 1.90454 A82 1.95094 0.00000 0.00006 -0.00004 0.00002 1.95096 A83 1.84651 -0.00001 0.00002 -0.00006 -0.00004 1.84647 A84 1.96964 0.00002 0.00001 0.00007 0.00008 1.96972 A85 1.94180 0.00003 -0.00001 0.00008 0.00007 1.94188 A86 1.90868 0.00001 0.00005 -0.00001 0.00004 1.90872 A87 1.79895 0.00000 0.00003 -0.00007 -0.00004 1.79891 A88 1.98471 -0.00004 -0.00009 -0.00003 -0.00012 1.98459 A89 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A90 1.94617 0.00000 0.00001 0.00000 0.00001 1.94619 A91 1.93993 0.00000 0.00002 -0.00002 -0.00001 1.93992 A92 1.90220 0.00000 -0.00005 -0.00003 -0.00008 1.90212 A93 1.86166 0.00000 0.00002 0.00006 0.00008 1.86174 A94 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A95 1.97739 0.00000 0.00000 0.00007 0.00007 1.97747 A96 1.88348 0.00000 -0.00001 -0.00006 -0.00007 1.88342 A97 1.83097 0.00000 0.00002 -0.00002 -0.00001 1.83097 A98 1.89504 0.00000 -0.00001 0.00000 -0.00001 1.89504 A99 1.93960 0.00000 0.00002 0.00003 0.00004 1.93965 A100 1.93660 0.00000 -0.00002 -0.00002 -0.00004 1.93656 A101 1.94636 0.00000 0.00003 0.00002 0.00005 1.94641 A102 1.87246 0.00000 0.00001 -0.00003 -0.00003 1.87244 A103 1.96727 -0.00001 -0.00003 0.00001 -0.00003 1.96724 A104 1.90057 0.00000 -0.00002 -0.00001 -0.00003 1.90054 A105 1.92421 0.00000 -0.00003 0.00006 0.00003 1.92423 A106 1.84854 0.00000 0.00006 -0.00006 0.00000 1.84854 A107 1.94247 0.00000 -0.00007 0.00008 0.00001 1.94248 A108 1.85980 -0.00001 -0.00003 0.00000 -0.00004 1.85976 A109 1.92917 0.00000 -0.00003 -0.00003 -0.00006 1.92912 A110 1.89378 -0.00001 0.00005 -0.00006 -0.00001 1.89377 A111 1.90597 0.00001 0.00009 0.00006 0.00015 1.90612 A112 1.93219 0.00000 -0.00001 -0.00005 -0.00006 1.93213 A113 2.05246 -0.00001 0.00003 0.00000 0.00003 2.05249 A114 1.84258 0.00000 0.00001 0.00003 0.00003 1.84261 A115 1.89554 0.00000 0.00001 -0.00001 0.00000 1.89554 A116 1.83300 0.00001 0.00001 0.00002 0.00003 1.83302 A117 2.15270 -0.00005 -0.00003 -0.00004 -0.00007 2.15263 A118 2.04025 0.00004 0.00003 0.00004 0.00008 2.04033 A119 2.08990 0.00001 0.00000 -0.00001 0.00000 2.08989 A120 2.17552 -0.00005 -0.00003 -0.00002 -0.00005 2.17547 A121 1.82728 0.00000 -0.00002 -0.00001 -0.00003 1.82725 A122 1.94476 0.00000 -0.00002 0.00003 0.00001 1.94477 A123 1.92039 0.00000 0.00001 -0.00001 0.00000 1.92039 A124 1.91754 0.00001 0.00002 0.00001 0.00003 1.91757 A125 1.93178 0.00000 0.00000 -0.00002 -0.00002 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0.00027 -0.00080 -0.00053 2.59363 D37 -1.63335 0.00000 0.00028 -0.00087 -0.00059 -1.63394 D38 0.38767 0.00000 -0.00005 0.00015 0.00009 0.38776 D39 -2.74094 0.00000 -0.00009 0.00013 0.00004 -2.74090 D40 -1.66449 0.00000 -0.00005 0.00017 0.00012 -1.66437 D41 1.49009 0.00000 -0.00009 0.00015 0.00007 1.49015 D42 2.51801 0.00000 -0.00004 0.00014 0.00010 2.51812 D43 -0.61060 0.00000 -0.00008 0.00013 0.00005 -0.61055 D44 -0.94703 0.00001 0.00017 0.00034 0.00051 -0.94652 D45 -3.06307 0.00000 0.00018 0.00036 0.00054 -3.06253 D46 1.11923 0.00001 0.00019 0.00035 0.00055 1.11977 D47 1.79238 0.00001 0.00021 -0.00001 0.00020 1.79258 D48 -2.45752 0.00002 0.00023 0.00008 0.00031 -2.45721 D49 -0.37415 0.00001 0.00024 0.00001 0.00025 -0.37391 D50 0.38212 0.00002 0.00046 0.00012 0.00057 0.38269 D51 -2.79094 0.00001 0.00027 0.00009 0.00036 -2.79059 D52 0.63968 0.00001 -0.00044 0.00037 -0.00007 0.63961 D53 2.70766 0.00000 -0.00044 0.00034 -0.00010 2.70756 D54 -1.51249 0.00000 -0.00046 0.00029 -0.00017 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-0.00005 0.00005 2.42245 D92 -1.79608 0.00000 0.00013 -0.00005 0.00008 -1.79600 D93 0.23643 0.00000 0.00015 -0.00006 0.00008 0.23652 D94 -1.78749 0.00000 0.00016 -0.00007 0.00009 -1.78740 D95 0.27721 0.00000 0.00019 -0.00007 0.00012 0.27733 D96 2.30973 0.00001 0.00020 -0.00009 0.00012 2.30985 D97 1.34674 -0.00001 -0.00008 0.00005 -0.00003 1.34671 D98 -2.77658 0.00000 -0.00013 0.00015 0.00002 -2.77656 D99 -0.75106 0.00000 -0.00009 0.00011 0.00002 -0.75104 D100 -1.48719 0.00000 -0.00005 -0.00015 -0.00020 -1.48739 D101 0.58608 0.00000 -0.00001 -0.00015 -0.00016 0.58592 D102 2.70736 0.00001 -0.00006 -0.00006 -0.00012 2.70724 D103 2.77166 0.00000 -0.00007 -0.00011 -0.00019 2.77147 D104 -1.43826 0.00000 -0.00003 -0.00011 -0.00015 -1.43841 D105 0.68302 0.00000 -0.00008 -0.00003 -0.00011 0.68291 D106 0.71731 0.00000 -0.00009 -0.00008 -0.00017 0.71714 D107 2.79057 0.00000 -0.00005 -0.00008 -0.00013 2.79045 D108 -1.37133 0.00001 -0.00010 0.00001 -0.00009 -1.37142 D109 1.55927 -0.00002 -0.00015 -0.00067 -0.00083 1.55844 D110 -0.63975 -0.00001 -0.00010 -0.00070 -0.00080 -0.64055 D111 -2.71308 -0.00001 -0.00014 -0.00069 -0.00083 -2.71390 D112 1.95405 0.00002 0.00021 -0.00011 0.00010 1.95415 D113 -2.26759 0.00001 0.00021 -0.00014 0.00007 -2.26751 D114 -0.16710 0.00000 0.00016 -0.00022 -0.00006 -0.16716 D115 -0.36393 0.00000 0.00023 0.00010 0.00033 -0.36360 D116 2.84973 0.00001 0.00028 0.00001 0.00029 2.85003 D117 -2.93542 0.00000 -0.00007 -0.00062 -0.00069 -2.93611 D118 -0.88147 -0.00001 -0.00014 -0.00058 -0.00072 -0.88220 D119 1.29404 0.00000 -0.00004 -0.00066 -0.00070 1.29334 D120 3.00957 -0.00001 0.00013 -0.00003 0.00009 3.00966 D121 0.96862 0.00001 0.00018 -0.00004 0.00014 0.96875 D122 -1.13900 0.00001 0.00011 0.00002 0.00013 -1.13888 D123 0.92315 -0.00002 0.00005 -0.00002 0.00002 0.92317 D124 -1.11780 0.00000 0.00010 -0.00003 0.00007 -1.11773 D125 3.05776 0.00000 0.00003 0.00003 0.00006 3.05782 D126 -1.33212 0.00000 0.00017 -0.00011 0.00006 -1.33206 D127 2.91012 0.00002 0.00022 -0.00012 0.00010 2.91022 D128 0.80250 0.00002 0.00015 -0.00006 0.00009 0.80259 D129 0.53389 0.00000 0.00007 0.00022 0.00030 0.53419 D130 -1.51625 0.00000 0.00001 0.00026 0.00027 -1.51597 D131 2.76689 0.00002 -0.00001 0.00037 0.00037 2.76726 D132 1.87735 0.00001 -0.00037 0.00050 0.00013 1.87748 D133 -1.29247 0.00000 -0.00016 0.00037 0.00022 -1.29225 D134 -2.43419 0.00001 -0.00033 0.00043 0.00010 -2.43409 D135 0.67918 0.00000 -0.00013 0.00031 0.00018 0.67936 D136 -0.36990 0.00000 -0.00029 0.00035 0.00006 -0.36984 D137 2.74346 -0.00001 -0.00009 0.00023 0.00014 2.74361 D138 1.15790 0.00000 0.00000 0.00011 0.00011 1.15801 D139 -0.94084 0.00000 0.00001 0.00011 0.00012 -0.94072 D140 -3.00670 0.00000 0.00003 0.00017 0.00020 -3.00650 D141 -0.95570 0.00000 0.00005 0.00016 0.00021 -0.95550 D142 -3.05444 0.00000 0.00006 0.00015 0.00021 -3.05423 D143 1.16288 0.00000 0.00008 0.00021 0.00030 1.16318 D144 -3.06640 0.00000 0.00003 0.00018 0.00021 -3.06619 D145 1.11805 0.00000 0.00004 0.00017 0.00021 1.11826 D146 -0.94781 0.00001 0.00006 0.00023 0.00029 -0.94752 D147 0.48988 0.00000 -0.00014 -0.00026 -0.00039 0.48949 D148 -1.63492 0.00000 -0.00011 -0.00024 -0.00035 -1.63527 D149 2.62952 0.00000 -0.00011 -0.00029 -0.00040 2.62912 D150 0.88539 -0.00001 -0.00020 -0.00031 -0.00051 0.88488 D151 2.98016 0.00000 -0.00018 -0.00028 -0.00047 2.97969 D152 -1.25804 0.00000 -0.00023 -0.00029 -0.00052 -1.25856 D153 0.35167 0.00000 0.00012 0.00002 0.00014 0.35182 D154 2.43139 0.00000 0.00012 0.00000 0.00012 2.43151 D155 -1.82366 0.00000 0.00018 -0.00008 0.00009 -1.82357 D156 2.44382 0.00000 0.00011 -0.00001 0.00010 2.44393 D157 -1.75964 0.00000 0.00011 -0.00003 0.00008 -1.75956 D158 0.26850 0.00000 0.00016 -0.00012 0.00005 0.26855 D159 -1.70468 0.00000 0.00009 -0.00001 0.00008 -1.70460 D160 0.37504 0.00000 0.00009 -0.00003 0.00006 0.37510 D161 2.40318 0.00000 0.00014 -0.00012 0.00002 2.40320 D162 2.75529 0.00000 -0.00004 -0.00004 -0.00009 2.75521 D163 -1.38470 0.00000 -0.00002 0.00004 0.00002 -1.38467 D164 0.72572 0.00000 -0.00003 0.00005 0.00002 0.72573 D165 -1.48695 0.00000 -0.00009 -0.00015 -0.00024 -1.48719 D166 0.60637 0.00000 -0.00017 -0.00009 -0.00026 0.60611 D167 2.69769 0.00001 -0.00003 -0.00008 -0.00012 2.69758 D168 2.73330 0.00000 -0.00010 -0.00012 -0.00022 2.73308 D169 -1.45657 -0.00001 -0.00018 -0.00006 -0.00024 -1.45680 D170 0.63476 0.00000 -0.00004 -0.00005 -0.00010 0.63466 D171 0.71230 0.00000 -0.00014 -0.00008 -0.00022 0.71208 D172 2.80562 -0.00001 -0.00022 -0.00002 -0.00023 2.80538 D173 -1.38624 0.00000 -0.00008 -0.00001 -0.00009 -1.38634 D174 1.28118 0.00000 0.00002 -0.00017 -0.00014 1.28103 D175 -0.90623 0.00000 0.00004 -0.00025 -0.00021 -0.90644 D176 -2.95963 0.00000 0.00005 -0.00024 -0.00019 -2.95983 D177 -0.30993 0.00000 -0.00004 -0.00024 -0.00028 -0.31021 D178 2.86065 0.00001 -0.00025 -0.00011 -0.00036 2.86029 D179 -2.62158 -0.00001 0.00017 -0.00070 -0.00053 -2.62211 D180 -0.54976 0.00000 0.00017 -0.00068 -0.00051 -0.55026 D181 1.58529 -0.00001 0.00017 -0.00067 -0.00049 1.58480 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003541 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-1.603628D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 17:58:38 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.884648 -0.397886 0.890724 2 6 0 -3.204614 0.435841 -0.611941 3 6 0 -3.344954 1.782576 0.106456 4 6 0 -3.535330 1.556347 1.608402 5 6 0 -4.575917 0.502949 1.833833 6 1 0 -4.261546 2.257460 -0.278219 7 1 0 -2.565710 1.215880 2.013003 8 1 0 -5.104402 0.471565 2.778901 9 1 0 -3.185172 0.557493 -1.695321 10 8 0 -4.312736 -0.425030 -0.368897 11 8 0 -1.997429 -0.156213 -0.164233 12 8 0 -2.223184 2.621859 -0.063951 13 1 0 -1.778736 2.400138 -0.905695 14 8 0 -3.932771 2.753544 2.259576 15 1 0 -3.264304 3.417949 2.021296 16 6 0 -5.972816 -1.410303 1.139649 17 8 0 -6.094863 -2.507237 0.362974 18 8 0 -6.776639 -1.231197 2.027267 19 6 0 -5.042299 -3.078476 -0.431703 20 1 0 -4.070310 -3.010395 0.062155 21 1 0 -5.319018 -4.129148 -0.543810 22 1 0 -4.996732 -2.602397 -1.413639 23 6 0 -0.100523 -0.407452 -1.694544 24 6 0 0.844585 -0.310260 0.535313 25 6 0 0.594556 -1.835180 0.531149 26 6 0 -0.785902 -2.201136 -0.094533 27 6 0 -1.320795 -1.075282 -1.017402 28 1 0 0.503893 -1.212636 -2.126607 29 1 0 0.561900 -2.165921 1.577939 30 1 0 -0.600371 -3.096796 -0.694687 31 1 0 -2.011271 -1.492160 -1.760066 32 1 0 0.167144 0.158476 1.257912 33 8 0 0.659289 0.303508 -0.726620 34 8 0 2.139421 0.054543 0.991306 35 8 0 1.591975 -2.546091 -0.192006 36 1 0 2.387322 -2.596935 0.377376 37 8 0 -1.747940 -2.542115 0.880546 38 1 0 -2.185184 -1.706615 1.128215 39 6 0 -0.483272 0.628952 -2.767903 40 8 0 -0.104862 0.431280 -4.033234 41 8 0 -1.186452 1.587128 -2.513869 42 6 0 0.987337 -0.439987 -4.394482 43 1 0 1.176916 -0.220658 -5.445574 44 1 0 1.874211 -0.199339 -3.805581 45 1 0 0.705777 -1.492919 -4.293008 46 6 0 3.824200 1.238631 -0.355246 47 6 0 4.571694 1.438118 1.959418 48 6 0 5.231724 0.073509 1.688452 49 6 0 4.338684 -0.886377 0.855094 50 6 0 3.247644 -0.115766 0.080847 51 1 0 4.735217 1.006355 -0.926211 52 1 0 5.442676 -0.397751 2.657107 53 1 0 4.989500 -1.395237 0.137907 54 1 0 2.935478 -0.672442 -0.800311 55 1 0 3.699710 1.311782 2.610277 56 8 0 4.156428 2.073670 0.740034 57 8 0 5.439957 2.290622 2.619749 58 1 0 6.266631 2.273600 2.103447 59 8 0 6.444609 0.382509 0.994624 60 1 0 7.059614 -0.358825 1.101757 61 8 0 3.747812 -1.917097 1.647510 62 1 0 3.049971 -1.471299 2.162639 63 6 0 2.921599 1.919102 -1.401293 64 8 0 2.165641 2.982283 -1.134719 65 8 0 2.940949 1.459412 -2.527423 66 6 0 1.796953 3.415257 0.192181 67 1 0 0.826163 3.898012 0.066133 68 1 0 1.705031 2.572215 0.874284 69 1 0 2.533655 4.124691 0.571936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1626658 0.0555815 0.0550934 Leave Link 202 at Wed Mar 26 17:58:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5346.9335230189 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 17:58:39 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.33D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 17:58:42 2014, MaxMem= 1048576000 cpu: 25.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 17:58:42 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= -0.000036 0.000000 -0.000060 Rot= 1.000000 -0.000009 0.000001 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 17:58:44 2014, MaxMem= 1048576000 cpu: 16.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16616753484 DIIS: error= 2.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16616753484 IErMin= 1 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=1.59D-04 OVMax= 1.77D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.00D-06 CP: 1.00D+00 E= -2172.16616975441 Delta-E= -0.000002219573 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16616975441 IErMin= 2 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.105D+01 Coeff: -0.521D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=3.38D-05 DE=-2.22D-06 OVMax= 4.63D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 1.00D+00 1.07D+00 E= -2172.16616975631 Delta-E= -0.000000001896 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16616975631 IErMin= 2 ErrMin= 2.99D-06 ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.625D+00 0.422D+00 Coeff: -0.472D-01 0.625D+00 0.422D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=2.14D-05 DE=-1.90D-09 OVMax= 3.84D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.09D+00 5.01D-01 E= -2172.16616978708 Delta-E= -0.000000030769 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16616978708 IErMin= 4 ErrMin= 7.33D-07 ErrMax= 7.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.189D+00 0.188D+00 0.639D+00 Coeff: -0.161D-01 0.189D+00 0.188D+00 0.639D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.03D-08 MaxDP=5.37D-06 DE=-3.08D-08 OVMax= 1.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 1.09D+00 5.37D-01 7.82D-01 E= -2172.16616978809 Delta-E= -0.000000001013 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16616978809 IErMin= 5 ErrMin= 6.19D-07 ErrMax= 6.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.632D-01 0.823D-01 0.427D+00 0.434D+00 Coeff: -0.592D-02 0.632D-01 0.823D-01 0.427D+00 0.434D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=2.68D-06 DE=-1.01D-09 OVMax= 6.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.09D+00 5.39D-01 8.43D-01 5.45D-01 E= -2172.16616978823 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16616978823 IErMin= 6 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.202D-02 0.128D-01 0.125D+00 0.240D+00 0.621D+00 Coeff: -0.486D-03 0.202D-02 0.128D-01 0.125D+00 0.240D+00 0.621D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=8.98D-07 DE=-1.38D-10 OVMax= 1.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.29D-09 CP: 1.00D+00 1.09D+00 5.43D-01 8.60D-01 6.10D-01 CP: 6.73D-01 E= -2172.16616978837 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16616978837 IErMin= 7 ErrMin= 5.91D-08 ErrMax= 5.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 2.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.543D-02-0.856D-03 0.304D-01 0.983D-01 0.364D+00 Coeff-Com: 0.513D+00 Coeff: 0.306D-03-0.543D-02-0.856D-03 0.304D-01 0.983D-01 0.364D+00 Coeff: 0.513D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=3.35D-07 DE=-1.34D-10 OVMax= 6.87D-07 SCF Done: E(RB3LYP) = -2172.16616979 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0087 KE= 2.153506725952D+03 PE=-1.578021753721D+04 EE= 6.107611118452D+03 Leave Link 502 at Wed Mar 26 18:02:08 2014, MaxMem= 1048576000 cpu: 1627.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 18:02:09 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 18:02:09 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 18:03:41 2014, MaxMem= 1048576000 cpu: 735.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.58064442D+00-1.68366505D+00-7.84504196D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011710 0.000004210 -0.000006116 2 6 0.000001473 -0.000009149 -0.000000516 3 6 0.000001900 -0.000000864 -0.000005337 4 6 0.000006475 0.000002881 -0.000006519 5 6 -0.000005714 0.000006134 -0.000003065 6 1 0.000000911 0.000005571 -0.000002582 7 1 -0.000000975 0.000000973 0.000001561 8 1 -0.000000782 0.000003123 -0.000004350 9 1 0.000000315 0.000000731 0.000004583 10 8 -0.000005233 -0.000005161 0.000000003 11 8 0.000001373 0.000019302 -0.000006117 12 8 -0.000010302 0.000009777 -0.000015798 13 1 0.000004020 -0.000012017 0.000009473 14 8 0.000003334 -0.000000610 -0.000001069 15 1 -0.000001398 0.000004566 -0.000009480 16 6 -0.000001026 -0.000013494 0.000007454 17 8 -0.000015512 0.000015242 -0.000006058 18 8 0.000002268 -0.000000857 -0.000012832 19 6 0.000005033 0.000011941 0.000000150 20 1 0.000002528 0.000006487 0.000003612 21 1 -0.000002234 0.000003355 -0.000000813 22 1 0.000001612 0.000000952 0.000000501 23 6 0.000017686 -0.000025966 -0.000021848 24 6 -0.000019738 -0.000002105 -0.000036552 25 6 -0.000023055 -0.000008934 -0.000000313 26 6 0.000003032 0.000008745 0.000008061 27 6 -0.000007797 -0.000015957 0.000003699 28 1 -0.000005810 0.000006971 0.000004958 29 1 0.000004223 0.000005740 0.000004987 30 1 -0.000001722 -0.000000169 0.000007938 31 1 -0.000001674 0.000000750 0.000001381 32 1 0.000003993 -0.000000760 0.000005153 33 8 0.000007979 0.000023704 0.000030373 34 8 0.000034318 0.000011350 0.000007733 35 8 -0.000011585 -0.000003510 -0.000020974 36 1 0.000014192 0.000005018 0.000020636 37 8 -0.000006931 -0.000002320 -0.000014500 38 1 -0.000000958 0.000000307 0.000001693 39 6 -0.000020254 -0.000010734 0.000008071 40 8 0.000019016 0.000003924 -0.000006633 41 8 0.000012843 0.000000963 -0.000006314 42 6 -0.000004400 0.000002776 -0.000003635 43 1 -0.000000852 -0.000007808 0.000001892 44 1 -0.000001500 -0.000004871 0.000001071 45 1 0.000005541 -0.000005286 -0.000000057 46 6 0.000021192 0.000010727 0.000015098 47 6 0.000019099 -0.000006273 0.000013018 48 6 -0.000009382 0.000000144 0.000007331 49 6 0.000012124 0.000004514 -0.000017441 50 6 -0.000026725 -0.000016873 0.000016969 51 1 0.000001909 -0.000004238 0.000004766 52 1 -0.000001385 0.000000244 0.000003066 53 1 -0.000002340 -0.000007036 0.000009363 54 1 0.000003808 0.000000040 0.000000121 55 1 -0.000001970 0.000002453 0.000001686 56 8 -0.000031295 0.000013387 -0.000021502 57 8 -0.000010851 -0.000004334 -0.000001062 58 1 -0.000002569 -0.000002857 0.000002954 59 8 0.000001732 -0.000005582 0.000001589 60 1 -0.000000591 -0.000002035 0.000004178 61 8 -0.000007986 0.000010021 0.000013618 62 1 0.000001267 -0.000010616 -0.000002261 63 6 -0.000018597 -0.000035186 0.000008201 64 8 -0.000001986 0.000005801 0.000001473 65 8 0.000013369 0.000018631 0.000007077 66 6 0.000015080 -0.000002595 -0.000003941 67 1 0.000003566 0.000000414 -0.000006587 68 1 0.000003252 -0.000003173 -0.000003142 69 1 0.000002960 -0.000000503 0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036552 RMS 0.000010278 Leave Link 716 at Wed Mar 26 18:03:41 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063316 RMS 0.000008743 Search for a local minimum. Step number 39 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87426D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.68D-07 DEPred=-1.60D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.14D-03 DXMaxT set to 3.75D-01 ITU= 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00067 0.00245 0.00290 0.00356 0.00441 Eigenvalues --- 0.00688 0.00708 0.00804 0.00896 0.01001 Eigenvalues --- 0.01108 0.01195 0.01225 0.01308 0.01412 Eigenvalues --- 0.01446 0.01450 0.01489 0.01577 0.01623 Eigenvalues --- 0.01734 0.01792 0.01800 0.02056 0.02302 Eigenvalues --- 0.02522 0.02588 0.02836 0.03081 0.03135 Eigenvalues --- 0.03269 0.03640 0.03876 0.04056 0.04175 Eigenvalues --- 0.04327 0.04443 0.04512 0.04643 0.04812 Eigenvalues --- 0.04937 0.05034 0.05122 0.05179 0.05190 Eigenvalues --- 0.05306 0.05456 0.05496 0.05627 0.05792 Eigenvalues --- 0.05848 0.05997 0.06222 0.06444 0.06570 Eigenvalues --- 0.06667 0.06781 0.06808 0.07052 0.07203 Eigenvalues --- 0.07228 0.07375 0.07490 0.07551 0.07630 Eigenvalues --- 0.08018 0.08133 0.08616 0.09034 0.09571 Eigenvalues --- 0.09779 0.10050 0.10158 0.10216 0.10278 Eigenvalues --- 0.10789 0.10794 0.10828 0.11202 0.11691 Eigenvalues --- 0.13197 0.13763 0.14719 0.15075 0.15559 Eigenvalues --- 0.15597 0.15893 0.15952 0.15981 0.15995 Eigenvalues --- 0.15998 0.16007 0.16027 0.16035 0.16076 Eigenvalues --- 0.16079 0.16100 0.16148 0.16215 0.16358 Eigenvalues --- 0.16601 0.16848 0.18139 0.18453 0.18726 Eigenvalues --- 0.19070 0.19323 0.19462 0.20143 0.20179 Eigenvalues --- 0.20910 0.21252 0.21728 0.22448 0.23315 Eigenvalues --- 0.23764 0.24456 0.24757 0.24969 0.25096 Eigenvalues --- 0.25227 0.25651 0.25925 0.26120 0.26675 Eigenvalues --- 0.27143 0.27812 0.27830 0.28022 0.28112 Eigenvalues --- 0.28579 0.29402 0.29923 0.30092 0.30221 Eigenvalues --- 0.30297 0.30466 0.30592 0.30735 0.30789 Eigenvalues --- 0.30874 0.30924 0.30967 0.31108 0.31184 Eigenvalues --- 0.31250 0.31330 0.31537 0.31594 0.31642 Eigenvalues --- 0.31711 0.31775 0.31830 0.31893 0.32000 Eigenvalues --- 0.32090 0.32337 0.32721 0.33360 0.33539 Eigenvalues --- 0.34469 0.35247 0.37207 0.38922 0.39619 Eigenvalues --- 0.40385 0.40668 0.41067 0.41308 0.41418 Eigenvalues --- 0.41938 0.42084 0.42577 0.42724 0.43020 Eigenvalues --- 0.43135 0.43583 0.43855 0.44143 0.44540 Eigenvalues --- 0.46067 0.46209 0.47964 0.50547 0.53359 Eigenvalues --- 0.53505 0.53615 0.53763 0.53847 0.53877 Eigenvalues --- 0.53928 0.54404 0.55256 0.61312 0.66227 Eigenvalues --- 0.70089 0.84179 0.86215 0.86829 0.89007 Eigenvalues --- 0.93199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-4.38187754D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.33D-06 SmlDif= 1.00D-05 RMS Error= 0.1986381021D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14556 -0.03836 -0.13902 -0.01733 0.04914 Iteration 1 RMS(Cart)= 0.00064506 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 2.82D-03 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53271 0.00000 0.00001 0.00000 0.00001 2.53272 R2 2.61470 0.00000 -0.00001 -0.00001 -0.00001 2.61469 R3 2.84783 0.00000 -0.00001 0.00002 0.00001 2.84783 R4 2.89658 0.00000 0.00000 -0.00005 -0.00005 2.89653 R5 2.06049 -0.00001 0.00000 0.00000 0.00000 2.06049 R6 2.69119 -0.00001 0.00001 -0.00001 0.00000 2.69119 R7 2.67799 -0.00001 -0.00001 0.00000 -0.00002 2.67798 R8 2.89274 0.00000 -0.00001 0.00000 -0.00001 2.89273 R9 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 R10 2.66699 -0.00001 0.00002 -0.00002 0.00000 2.66699 R11 2.83036 0.00000 0.00000 0.00001 0.00001 2.83037 R12 2.08708 0.00000 0.00000 0.00001 0.00001 2.08710 R13 2.68266 0.00000 0.00000 -0.00001 -0.00001 2.68265 R14 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R15 2.69272 0.00001 0.00001 0.00000 0.00000 2.69273 R16 1.84694 -0.00001 -0.00001 0.00000 0.00000 1.84694 R17 1.83708 0.00000 0.00000 0.00001 0.00001 1.83709 R18 2.55035 -0.00003 0.00001 -0.00001 0.00000 2.55035 R19 2.28811 -0.00001 0.00000 -0.00001 -0.00001 2.28810 R20 2.71603 0.00000 0.00000 0.00000 0.00000 2.71603 R21 2.06430 0.00001 -0.00001 0.00000 -0.00001 2.06429 R22 2.06409 0.00000 0.00001 0.00000 0.00001 2.06410 R23 2.06398 0.00000 0.00001 -0.00001 0.00000 2.06398 R24 2.92363 0.00001 0.00000 0.00003 0.00004 2.92367 R25 2.07037 -0.00001 0.00000 -0.00003 -0.00002 2.07034 R26 2.68558 0.00003 0.00002 0.00001 0.00003 2.68561 R27 2.91087 0.00000 0.00001 -0.00002 -0.00001 2.91086 R28 2.92017 0.00000 0.00002 0.00005 0.00007 2.92024 R29 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R30 2.67483 0.00000 -0.00001 -0.00002 -0.00003 2.67480 R31 2.68422 0.00002 0.00003 0.00002 0.00005 2.68427 R32 2.94644 -0.00001 0.00000 -0.00001 -0.00001 2.94643 R33 2.07545 0.00000 0.00001 0.00001 0.00001 2.07547 R34 2.68793 0.00001 -0.00001 0.00001 0.00000 2.68793 R35 2.93081 -0.00001 -0.00004 -0.00003 -0.00007 2.93074 R36 2.06734 0.00000 0.00000 -0.00001 -0.00001 2.06733 R37 2.66750 0.00000 0.00000 -0.00001 -0.00002 2.66749 R38 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R39 2.72940 -0.00002 0.00004 -0.00001 0.00003 2.72942 R40 1.85093 0.00002 0.00000 0.00003 0.00004 1.85096 R41 1.84244 0.00000 0.00000 0.00000 -0.00001 1.84244 R42 2.52357 0.00001 0.00000 0.00000 0.00000 2.52357 R43 2.29670 -0.00001 0.00000 0.00000 0.00000 2.29669 R44 2.72704 -0.00001 -0.00001 -0.00002 -0.00003 2.72702 R45 2.06044 0.00000 0.00001 -0.00001 0.00000 2.06044 R46 2.06254 0.00000 0.00000 0.00001 0.00001 2.06255 R47 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R48 2.90120 0.00001 -0.00002 -0.00003 -0.00005 2.90115 R49 2.07862 0.00000 0.00001 0.00001 0.00002 2.07864 R50 2.67735 -0.00002 -0.00003 -0.00004 -0.00007 2.67728 R51 2.91039 -0.00001 -0.00001 0.00000 -0.00001 2.91038 R52 2.90995 0.00000 -0.00001 0.00001 0.00000 2.90994 R53 2.07003 0.00000 0.00000 0.00000 0.00000 2.07004 R54 2.71442 0.00001 0.00004 0.00005 0.00009 2.71451 R55 2.61622 -0.00001 -0.00003 -0.00003 -0.00006 2.61616 R56 2.93571 0.00000 -0.00001 0.00000 0.00000 2.93570 R57 2.07429 0.00000 0.00000 0.00000 0.00001 2.07430 R58 2.70433 0.00000 0.00000 0.00001 0.00001 2.70435 R59 2.91757 0.00000 0.00003 -0.00004 -0.00001 2.91756 R60 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R61 2.69870 0.00000 -0.00001 0.00000 -0.00002 2.69868 R62 2.05605 0.00000 0.00000 -0.00001 -0.00001 2.05604 R63 1.84212 0.00000 0.00000 0.00000 0.00000 1.84212 R64 1.83146 0.00000 0.00000 0.00000 0.00000 1.83146 R65 1.84292 -0.00001 0.00000 -0.00001 -0.00001 1.84291 R66 2.51617 -0.00001 0.00003 0.00000 0.00003 2.51619 R67 2.29884 -0.00001 -0.00001 -0.00001 -0.00002 2.29882 R68 2.72806 -0.00001 0.00001 -0.00001 -0.00001 2.72806 R69 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R70 2.05662 0.00000 0.00000 0.00000 0.00000 2.05663 R71 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A1 2.16347 0.00001 0.00000 0.00000 0.00000 2.16346 A2 2.09630 0.00002 -0.00003 0.00002 -0.00001 2.09629 A3 2.02156 -0.00003 0.00002 -0.00001 0.00001 2.02157 A4 1.94904 0.00000 0.00001 0.00001 0.00001 1.94905 A5 1.96047 0.00000 -0.00001 -0.00003 -0.00005 1.96042 A6 1.87234 0.00001 0.00002 -0.00004 -0.00002 1.87232 A7 1.82439 0.00000 -0.00001 0.00002 0.00001 1.82441 A8 1.92338 0.00000 -0.00001 0.00004 0.00003 1.92341 A9 1.93518 -0.00001 0.00000 0.00002 0.00002 1.93520 A10 1.91920 0.00000 0.00001 -0.00006 -0.00005 1.91915 A11 1.86634 0.00000 -0.00001 0.00001 0.00001 1.86635 A12 1.97483 0.00000 0.00002 0.00001 0.00003 1.97486 A13 1.87846 0.00000 0.00001 0.00002 0.00003 1.87850 A14 1.88095 0.00000 0.00000 0.00003 0.00003 1.88098 A15 1.94208 0.00000 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-0.00118 -0.00120 -1.63514 D38 0.38776 0.00000 0.00000 0.00004 0.00004 0.38780 D39 -2.74090 0.00000 -0.00003 0.00005 0.00003 -2.74087 D40 -1.66437 0.00000 0.00001 0.00002 0.00003 -1.66434 D41 1.49015 0.00000 -0.00002 0.00004 0.00002 1.49017 D42 2.51812 0.00000 0.00001 0.00001 0.00003 2.51814 D43 -0.61055 0.00000 -0.00001 0.00003 0.00001 -0.61054 D44 -0.94652 0.00000 0.00023 0.00024 0.00048 -0.94604 D45 -3.06253 0.00000 0.00022 0.00028 0.00050 -3.06203 D46 1.11977 0.00000 0.00024 0.00026 0.00050 1.12027 D47 1.79258 0.00002 0.00016 0.00026 0.00042 1.79300 D48 -2.45721 0.00002 0.00017 0.00022 0.00039 -2.45682 D49 -0.37391 0.00002 0.00017 0.00023 0.00040 -0.37351 D50 0.38269 0.00000 0.00035 -0.00002 0.00033 0.38302 D51 -2.79059 0.00000 0.00026 -0.00011 0.00015 -2.79043 D52 0.63961 0.00000 -0.00034 -0.00007 -0.00040 0.63920 D53 2.70756 0.00000 -0.00033 -0.00007 -0.00040 2.70716 D54 -1.51266 0.00000 -0.00036 -0.00007 -0.00043 -1.51309 D55 2.90294 0.00000 -0.00002 -0.00014 -0.00016 2.90278 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0.00000 0.00003 0.00022 0.00025 -0.82096 D75 -2.95262 0.00001 0.00003 0.00029 0.00032 -2.95230 D76 -0.90441 0.00000 0.00001 0.00031 0.00032 -0.90408 D77 -2.94219 0.00000 0.00000 0.00025 0.00025 -2.94194 D78 1.20958 0.00001 0.00000 0.00032 0.00032 1.20990 D79 -3.05184 -0.00002 0.00002 0.00013 0.00015 -3.05169 D80 1.19356 -0.00002 0.00000 0.00007 0.00007 1.19363 D81 -0.93785 -0.00001 0.00000 0.00014 0.00014 -0.93771 D82 0.33017 0.00000 0.00007 -0.00033 -0.00027 0.32990 D83 -1.79222 0.00000 0.00001 -0.00030 -0.00029 -1.79250 D84 2.53912 0.00000 0.00002 -0.00021 -0.00018 2.53893 D85 1.34479 0.00001 -0.00002 0.00000 -0.00001 1.34478 D86 -2.87383 0.00000 0.00000 -0.00012 -0.00012 -2.87395 D87 -0.86579 0.00000 0.00000 -0.00018 -0.00018 -0.86597 D88 0.37591 0.00000 -0.00010 -0.00023 -0.00033 0.37558 D89 2.44065 0.00000 -0.00009 -0.00022 -0.00031 2.44034 D90 -1.81002 0.00000 -0.00011 -0.00028 -0.00039 -1.81041 D91 2.42245 -0.00001 -0.00009 -0.00024 -0.00033 2.42212 D92 -1.79600 0.00000 -0.00008 -0.00023 -0.00031 -1.79631 D93 0.23652 0.00000 -0.00010 -0.00029 -0.00039 0.23613 D94 -1.78740 0.00000 -0.00008 -0.00025 -0.00032 -1.78773 D95 0.27733 0.00000 -0.00006 -0.00024 -0.00030 0.27703 D96 2.30985 0.00000 -0.00008 -0.00030 -0.00038 2.30947 D97 1.34671 -0.00001 0.00014 -0.00030 -0.00017 1.34655 D98 -2.77656 0.00000 0.00014 -0.00024 -0.00010 -2.77666 D99 -0.75104 0.00000 0.00015 -0.00020 -0.00005 -0.75110 D100 -1.48739 0.00001 0.00010 0.00025 0.00035 -1.48704 D101 0.58592 0.00000 0.00011 0.00014 0.00025 0.58617 D102 2.70724 0.00001 0.00011 0.00023 0.00033 2.70757 D103 2.77147 0.00000 0.00010 0.00028 0.00038 2.77185 D104 -1.43841 0.00000 0.00011 0.00017 0.00028 -1.43813 D105 0.68291 0.00000 0.00011 0.00026 0.00036 0.68327 D106 0.71714 0.00001 0.00012 0.00034 0.00046 0.71760 D107 2.79045 0.00001 0.00013 0.00024 0.00037 2.79081 D108 -1.37142 0.00001 0.00013 0.00032 0.00045 -1.37097 D109 1.55844 0.00000 -0.00035 -0.00023 -0.00057 1.55787 D110 -0.64055 0.00000 -0.00034 -0.00027 -0.00060 -0.64115 D111 -2.71390 0.00000 -0.00035 -0.00026 -0.00061 -2.71452 D112 1.95415 0.00001 0.00008 -0.00012 -0.00004 1.95411 D113 -2.26751 0.00001 0.00005 -0.00020 -0.00015 -2.26766 D114 -0.16716 0.00001 0.00002 -0.00017 -0.00015 -0.16731 D115 -0.36360 0.00001 0.00001 0.00012 0.00013 -0.36348 D116 2.85003 0.00000 0.00000 0.00012 0.00012 2.85014 D117 -2.93611 0.00000 0.00018 -0.00090 -0.00072 -2.93683 D118 -0.88220 0.00000 0.00017 -0.00086 -0.00069 -0.88289 D119 1.29334 0.00000 0.00016 -0.00087 -0.00071 1.29263 D120 3.00966 -0.00001 -0.00003 -0.00024 -0.00027 3.00939 D121 0.96875 0.00000 -0.00003 -0.00011 -0.00014 0.96862 D122 -1.13888 0.00000 -0.00002 -0.00016 -0.00018 -1.13906 D123 0.92317 -0.00001 -0.00005 -0.00030 -0.00035 0.92282 D124 -1.11773 -0.00001 -0.00005 -0.00016 -0.00021 -1.11794 D125 3.05782 -0.00001 -0.00004 -0.00022 -0.00026 3.05757 D126 -1.33206 0.00000 -0.00002 -0.00025 -0.00026 -1.33232 D127 2.91022 0.00001 -0.00001 -0.00011 -0.00012 2.91010 D128 0.80259 0.00001 0.00000 -0.00017 -0.00017 0.80242 D129 0.53419 0.00000 0.00019 0.00014 0.00034 0.53453 D130 -1.51597 0.00000 0.00018 0.00013 0.00030 -1.51567 D131 2.76726 0.00001 0.00022 0.00007 0.00029 2.76755 D132 1.87748 0.00001 -0.00005 0.00040 0.00035 1.87783 D133 -1.29225 -0.00001 0.00001 0.00020 0.00021 -1.29204 D134 -2.43409 0.00001 -0.00003 0.00038 0.00035 -2.43374 D135 0.67936 -0.00001 0.00003 0.00018 0.00021 0.67957 D136 -0.36984 0.00001 -0.00006 0.00046 0.00040 -0.36944 D137 2.74361 -0.00001 0.00000 0.00026 0.00026 2.74387 D138 1.15801 0.00000 -0.00001 0.00003 0.00002 1.15803 D139 -0.94072 0.00000 -0.00001 0.00002 0.00001 -0.94071 D140 -3.00650 0.00000 0.00000 0.00005 0.00005 -3.00645 D141 -0.95550 0.00000 0.00003 0.00010 0.00013 -0.95536 D142 -3.05423 0.00000 0.00003 0.00009 0.00012 -3.05410 D143 1.16318 0.00000 0.00004 0.00012 0.00016 1.16334 D144 -3.06619 0.00000 0.00001 0.00005 0.00006 -3.06613 D145 1.11826 0.00000 0.00002 0.00004 0.00006 1.11832 D146 -0.94752 0.00000 0.00003 0.00007 0.00009 -0.94742 D147 0.48949 0.00000 -0.00017 -0.00013 -0.00030 0.48919 D148 -1.63527 0.00000 -0.00015 -0.00009 -0.00024 -1.63551 D149 2.62912 0.00000 -0.00016 -0.00007 -0.00024 2.62888 D150 0.88488 0.00000 -0.00013 -0.00023 -0.00036 0.88452 D151 2.97969 0.00000 -0.00012 -0.00022 -0.00034 2.97935 D152 -1.25856 0.00000 -0.00014 -0.00029 -0.00043 -1.25899 D153 0.35182 0.00000 0.00010 -0.00011 0.00000 0.35181 D154 2.43151 0.00000 0.00009 -0.00005 0.00004 2.43156 D155 -1.82357 0.00000 0.00007 -0.00001 0.00006 -1.82351 D156 2.44393 0.00000 0.00009 -0.00011 -0.00002 2.44391 D157 -1.75956 0.00000 0.00008 -0.00005 0.00003 -1.75953 D158 0.26855 0.00000 0.00006 -0.00001 0.00004 0.26859 D159 -1.70460 0.00000 0.00009 -0.00014 -0.00005 -1.70466 D160 0.37510 0.00000 0.00007 -0.00008 -0.00001 0.37509 D161 2.40320 0.00000 0.00005 -0.00005 0.00001 2.40321 D162 2.75521 0.00000 -0.00002 0.00000 -0.00003 2.75518 D163 -1.38467 0.00000 0.00000 0.00004 0.00003 -1.38464 D164 0.72573 0.00000 0.00000 0.00002 0.00002 0.72575 D165 -1.48719 0.00001 -0.00008 0.00019 0.00011 -1.48708 D166 0.60611 0.00000 -0.00010 0.00012 0.00001 0.60613 D167 2.69758 0.00000 -0.00006 0.00016 0.00010 2.69768 D168 2.73308 0.00001 -0.00008 0.00015 0.00008 2.73315 D169 -1.45680 0.00000 -0.00009 0.00007 -0.00002 -1.45682 D170 0.63466 0.00000 -0.00005 0.00011 0.00006 0.63473 D171 0.71208 0.00001 -0.00008 0.00013 0.00005 0.71213 D172 2.80538 0.00000 -0.00010 0.00005 -0.00005 2.80533 D173 -1.38634 0.00000 -0.00006 0.00009 0.00004 -1.38630 D174 1.28103 0.00000 -0.00008 0.00002 -0.00005 1.28098 D175 -0.90644 0.00000 -0.00010 0.00011 0.00001 -0.90643 D176 -2.95983 0.00000 -0.00010 0.00006 -0.00003 -2.95986 D177 -0.31021 0.00000 -0.00008 -0.00015 -0.00024 -0.31044 D178 2.86029 0.00002 -0.00014 0.00005 -0.00009 2.86020 D179 -2.62211 0.00000 0.00004 -0.00038 -0.00035 -2.62246 D180 -0.55026 0.00000 0.00005 -0.00039 -0.00034 -0.55060 D181 1.58480 0.00000 0.00005 -0.00037 -0.00032 1.58447 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-7.456529D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 18:03:41 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.884069 -0.398263 0.891278 2 6 0 -3.204687 0.435824 -0.611877 3 6 0 -3.345090 1.782486 0.106593 4 6 0 -3.534763 1.556102 1.608599 5 6 0 -4.575112 0.502533 1.834360 6 1 0 -4.261967 2.257139 -0.277693 7 1 0 -2.564929 1.215710 2.012767 8 1 0 -5.103216 0.470977 2.779635 9 1 0 -3.185543 0.557504 -1.695261 10 8 0 -4.312620 -0.425208 -0.368550 11 8 0 -1.997299 -0.156015 -0.164458 12 8 0 -2.223654 2.622118 -0.064271 13 1 0 -1.778858 2.399822 -0.905679 14 8 0 -3.932052 2.753201 2.260035 15 1 0 -3.263997 3.417804 2.021136 16 6 0 -5.972024 -1.410838 1.140519 17 8 0 -6.094570 -2.507376 0.363365 18 8 0 -6.775320 -1.232138 2.028688 19 6 0 -5.042373 -3.078288 -0.432032 20 1 0 -4.070115 -3.010168 0.061284 21 1 0 -5.318992 -4.128983 -0.544217 22 1 0 -4.997465 -2.602000 -1.413900 23 6 0 -0.100466 -0.407236 -1.694779 24 6 0 0.844438 -0.310057 0.535144 25 6 0 0.594280 -1.834995 0.531048 26 6 0 -0.786000 -2.201034 -0.094966 27 6 0 -1.320795 -1.075094 -1.017723 28 1 0 0.504026 -1.212358 -2.126823 29 1 0 0.561392 -2.165580 1.577887 30 1 0 -0.600198 -3.096581 -0.695193 31 1 0 -2.011331 -1.491853 -1.760401 32 1 0 0.167061 0.158757 1.257752 33 8 0 0.659175 0.303786 -0.726743 34 8 0 2.139279 0.054609 0.991310 35 8 0 1.591859 -2.546015 -0.191777 36 1 0 2.387117 -2.596735 0.377772 37 8 0 -1.748264 -2.542394 0.879745 38 1 0 -2.185356 -1.706962 1.127895 39 6 0 -0.483272 0.629244 -2.768037 40 8 0 -0.105120 0.431634 -4.033457 41 8 0 -1.186295 1.587479 -2.513799 42 6 0 0.986798 -0.439804 -4.395086 43 1 0 1.175685 -0.220881 -5.446387 44 1 0 1.874044 -0.198949 -3.806819 45 1 0 0.705320 -1.492705 -4.293054 46 6 0 3.824347 1.238377 -0.355107 47 6 0 4.571218 1.438245 1.959691 48 6 0 5.231274 0.073581 1.689064 49 6 0 4.338449 -0.886433 0.855622 50 6 0 3.247618 -0.115910 0.081005 51 1 0 4.735582 1.005972 -0.925691 52 1 0 5.441973 -0.397524 2.657852 53 1 0 4.989439 -1.395441 0.138697 54 1 0 2.935581 -0.672728 -0.800103 55 1 0 3.699088 1.312011 2.610374 56 8 0 4.156076 2.073624 0.740117 57 8 0 5.439332 2.290844 2.620029 58 1 0 6.266225 2.273495 2.104088 59 8 0 6.444367 0.382426 0.995516 60 1 0 7.059317 -0.358914 1.102925 61 8 0 3.747343 -1.916974 1.648078 62 1 0 3.049391 -1.471117 2.162992 63 6 0 2.922158 1.918694 -1.401599 64 8 0 2.166444 2.982188 -1.135509 65 8 0 2.941685 1.458739 -2.527607 66 6 0 1.797451 3.415481 0.191200 67 1 0 0.827028 3.898844 0.064642 68 1 0 1.704698 2.572525 0.873300 69 1 0 2.534418 4.124482 0.571250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1626448 0.0555872 0.0550957 Leave Link 202 at Wed Mar 26 18:03:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5346.9567231581 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 18:03:42 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.33D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 601 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 18:03:45 2014, MaxMem= 1048576000 cpu: 25.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 18:03:45 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000101 -0.000055 0.000103 Rot= 1.000000 -0.000002 -0.000007 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 18:03:47 2014, MaxMem= 1048576000 cpu: 16.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16616767752 DIIS: error= 2.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16616767752 IErMin= 1 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=2.12D-04 OVMax= 2.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.87D-06 CP: 1.00D+00 E= -2172.16616984980 Delta-E= -0.000002172282 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16616984980 IErMin= 2 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-01 0.107D+01 Coeff: -0.650D-01 0.107D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=2.38D-05 DE=-2.17D-06 OVMax= 3.70D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.37D-07 CP: 1.00D+00 1.08D+00 E= -2172.16616986289 Delta-E= -0.000000013089 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16616986289 IErMin= 2 ErrMin= 3.48D-06 ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.594D+00 0.451D+00 Coeff: -0.456D-01 0.594D+00 0.451D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=1.71D-05 DE=-1.31D-08 OVMax= 2.54D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.09D+00 5.31D-01 E= -2172.16616987799 Delta-E= -0.000000015101 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16616987799 IErMin= 4 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.180D+00 0.253D+00 0.582D+00 Coeff: -0.153D-01 0.180D+00 0.253D+00 0.582D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.69D-08 MaxDP=9.61D-06 DE=-1.51D-08 OVMax= 1.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 1.10D+00 5.79D-01 7.10D-01 E= -2172.16616987871 Delta-E= -0.000000000721 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16616987871 IErMin= 5 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.563D-01 0.118D+00 0.379D+00 0.452D+00 Coeff: -0.528D-02 0.563D-01 0.118D+00 0.379D+00 0.452D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=3.64D-06 DE=-7.21D-10 OVMax= 4.36D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.10D+00 5.97D-01 7.72D-01 5.71D-01 E= -2172.16616987905 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16616987905 IErMin= 6 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-04-0.290D-02 0.188D-01 0.103D+00 0.234D+00 0.647D+00 Coeff: -0.853D-04-0.290D-02 0.188D-01 0.103D+00 0.234D+00 0.647D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=8.37D-07 DE=-3.38D-10 OVMax= 8.44D-07 SCF Done: E(RB3LYP) = -2172.16616988 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0087 KE= 2.153506967519D+03 PE=-1.578026340705D+04 EE= 6.107633546489D+03 Leave Link 502 at Wed Mar 26 18:06:45 2014, MaxMem= 1048576000 cpu: 1419.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 18:06:46 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 18:06:46 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 18:08:18 2014, MaxMem= 1048576000 cpu: 735.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.58021586D+00-1.68365826D+00-7.85190415D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006883 0.000007097 0.000010564 2 6 -0.000003985 -0.000005466 0.000000632 3 6 0.000009543 0.000003854 -0.000003121 4 6 0.000001571 -0.000000243 -0.000001723 5 6 -0.000003289 0.000005788 -0.000002689 6 1 0.000002193 0.000004959 -0.000000046 7 1 -0.000003278 0.000003093 -0.000002610 8 1 -0.000002357 0.000001889 -0.000004748 9 1 0.000002293 -0.000000512 0.000000361 10 8 -0.000001149 -0.000000681 -0.000006996 11 8 -0.000004730 0.000014641 -0.000011526 12 8 -0.000013982 0.000008641 -0.000014543 13 1 0.000009493 -0.000005157 0.000004104 14 8 -0.000000350 0.000001495 -0.000003668 15 1 0.000000123 0.000002699 -0.000005284 16 6 -0.000006924 -0.000011266 -0.000011462 17 8 -0.000008390 0.000014791 -0.000002058 18 8 0.000002294 0.000003208 -0.000002900 19 6 0.000002026 -0.000003417 -0.000004814 20 1 -0.000000253 0.000003824 0.000001703 21 1 -0.000002534 0.000004925 -0.000000137 22 1 0.000003261 0.000001561 0.000002308 23 6 0.000005627 -0.000008111 -0.000015608 24 6 -0.000024003 -0.000000499 -0.000002779 25 6 -0.000010381 0.000002276 0.000004566 26 6 0.000005755 0.000002622 0.000001826 27 6 -0.000003296 -0.000016145 0.000003102 28 1 0.000001215 0.000006178 0.000002627 29 1 0.000002696 0.000003969 0.000001210 30 1 -0.000001805 0.000000818 0.000000719 31 1 0.000000966 0.000002992 0.000001776 32 1 -0.000002375 -0.000005747 0.000002543 33 8 0.000024954 0.000007523 0.000022477 34 8 0.000019647 0.000005865 -0.000025334 35 8 -0.000000837 -0.000007163 -0.000012848 36 1 0.000000336 0.000002728 0.000013249 37 8 -0.000002345 0.000003198 -0.000002615 38 1 -0.000001564 0.000001347 0.000001953 39 6 -0.000013596 -0.000016823 0.000005285 40 8 0.000007102 0.000006130 -0.000005625 41 8 0.000008815 0.000000666 -0.000007269 42 6 0.000003683 0.000001606 0.000000066 43 1 0.000001389 -0.000006340 0.000002521 44 1 -0.000002817 -0.000007463 0.000002219 45 1 0.000003769 -0.000004521 0.000000882 46 6 0.000014012 0.000015223 -0.000012931 47 6 -0.000005574 -0.000003491 -0.000004181 48 6 0.000000705 -0.000002087 0.000008470 49 6 0.000006274 0.000009319 -0.000009965 50 6 -0.000027745 -0.000019066 0.000038399 51 1 0.000000693 -0.000000592 0.000006336 52 1 -0.000003281 -0.000000840 0.000001279 53 1 -0.000003051 -0.000006576 0.000010309 54 1 0.000000743 0.000002609 -0.000004535 55 1 0.000002023 0.000002055 0.000002826 56 8 -0.000002142 -0.000002990 0.000002258 57 8 0.000002575 -0.000001082 0.000007386 58 1 -0.000003156 0.000000647 -0.000000011 59 8 0.000000154 -0.000000635 0.000003018 60 1 -0.000001371 -0.000002143 0.000004815 61 8 -0.000000221 -0.000010550 0.000010685 62 1 0.000000319 -0.000000191 -0.000002543 63 6 -0.000021935 -0.000013726 0.000011047 64 8 0.000001285 -0.000005452 0.000001629 65 8 0.000015061 0.000003806 -0.000001575 66 6 0.000009332 0.000008202 -0.000006338 67 1 0.000002414 -0.000001339 -0.000002064 68 1 0.000001914 0.000000251 -0.000002534 69 1 -0.000000424 -0.000002183 0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038399 RMS 0.000007903 Leave Link 716 at Wed Mar 26 18:08:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022992 RMS 0.000004239 Search for a local minimum. Step number 40 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42392D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -9.07D-08 DEPred=-7.46D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.15D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 0 Eigenvalues --- 0.00069 0.00237 0.00281 0.00335 0.00423 Eigenvalues --- 0.00612 0.00693 0.00810 0.00898 0.01001 Eigenvalues --- 0.01094 0.01188 0.01226 0.01312 0.01415 Eigenvalues --- 0.01449 0.01466 0.01484 0.01574 0.01614 Eigenvalues --- 0.01741 0.01787 0.01808 0.02073 0.02334 Eigenvalues --- 0.02560 0.02654 0.02821 0.03095 0.03152 Eigenvalues --- 0.03269 0.03679 0.03865 0.04050 0.04180 Eigenvalues --- 0.04347 0.04449 0.04513 0.04628 0.04812 Eigenvalues --- 0.04946 0.05046 0.05110 0.05146 0.05242 Eigenvalues --- 0.05298 0.05404 0.05499 0.05623 0.05769 Eigenvalues --- 0.05829 0.06001 0.06203 0.06450 0.06566 Eigenvalues --- 0.06648 0.06670 0.06809 0.07051 0.07164 Eigenvalues --- 0.07271 0.07422 0.07495 0.07581 0.07630 Eigenvalues --- 0.08036 0.08146 0.08607 0.09005 0.09575 Eigenvalues --- 0.09910 0.10044 0.10152 0.10219 0.10334 Eigenvalues --- 0.10788 0.10801 0.10834 0.11216 0.11699 Eigenvalues --- 0.13180 0.13757 0.14771 0.15062 0.15548 Eigenvalues --- 0.15572 0.15898 0.15943 0.15980 0.15994 Eigenvalues --- 0.16005 0.16017 0.16029 0.16042 0.16048 Eigenvalues --- 0.16082 0.16120 0.16179 0.16241 0.16342 Eigenvalues --- 0.16637 0.16847 0.18139 0.18458 0.18739 Eigenvalues --- 0.19083 0.19325 0.19511 0.20172 0.20219 Eigenvalues --- 0.20940 0.21296 0.21540 0.22473 0.23307 Eigenvalues --- 0.23766 0.24620 0.24796 0.24946 0.25108 Eigenvalues --- 0.25244 0.25676 0.26093 0.26364 0.26700 Eigenvalues --- 0.27344 0.27819 0.27834 0.27987 0.28444 Eigenvalues --- 0.28733 0.29440 0.29823 0.30094 0.30274 Eigenvalues --- 0.30347 0.30481 0.30616 0.30740 0.30791 Eigenvalues --- 0.30880 0.30925 0.30960 0.31131 0.31192 Eigenvalues --- 0.31319 0.31336 0.31545 0.31596 0.31630 Eigenvalues --- 0.31702 0.31787 0.31827 0.31884 0.31995 Eigenvalues --- 0.32074 0.32509 0.32862 0.33363 0.33627 Eigenvalues --- 0.34348 0.35303 0.37689 0.38769 0.39612 Eigenvalues --- 0.39972 0.40628 0.41020 0.41391 0.41587 Eigenvalues --- 0.41959 0.42089 0.42361 0.42693 0.42992 Eigenvalues --- 0.43163 0.43632 0.43846 0.44216 0.44546 Eigenvalues --- 0.46143 0.46242 0.48651 0.50572 0.53365 Eigenvalues --- 0.53500 0.53615 0.53667 0.53800 0.53874 Eigenvalues --- 0.53934 0.54404 0.55164 0.61888 0.66457 Eigenvalues --- 0.68587 0.82096 0.86091 0.86841 0.88984 Eigenvalues --- 0.93433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.52639484D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.31D-06 SmlDif= 1.00D-05 RMS Error= 0.1422474338D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.22541 -0.08429 -0.15570 -0.04521 0.05980 Iteration 1 RMS(Cart)= 0.00048891 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.31D-03 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R2 2.61469 0.00000 0.00000 0.00001 0.00000 2.61470 R3 2.84783 0.00000 0.00001 0.00001 0.00001 2.84785 R4 2.89653 0.00001 0.00000 0.00000 0.00000 2.89653 R5 2.06049 0.00000 0.00000 0.00001 0.00000 2.06049 R6 2.69119 0.00000 -0.00001 0.00000 -0.00001 2.69118 R7 2.67798 0.00000 -0.00001 0.00001 0.00000 2.67797 R8 2.89273 0.00001 -0.00001 0.00002 0.00002 2.89275 R9 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 R10 2.66699 0.00000 0.00001 0.00000 0.00000 2.66699 R11 2.83037 0.00000 0.00001 0.00001 0.00001 2.83038 R12 2.08710 0.00000 0.00000 0.00000 0.00000 2.08709 R13 2.68265 0.00000 0.00000 -0.00001 -0.00001 2.68264 R14 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R15 2.69273 0.00001 0.00000 0.00002 0.00002 2.69275 R16 1.84694 0.00000 0.00000 0.00000 0.00000 1.84693 R17 1.83709 0.00000 0.00000 0.00000 0.00000 1.83709 R18 2.55035 -0.00001 0.00000 -0.00001 -0.00001 2.55034 R19 2.28810 0.00000 -0.00001 0.00000 0.00000 2.28810 R20 2.71603 0.00000 0.00000 0.00000 0.00001 2.71604 R21 2.06429 0.00000 -0.00001 0.00001 0.00000 2.06429 R22 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R23 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R24 2.92367 0.00001 0.00001 0.00002 0.00003 2.92370 R25 2.07034 -0.00001 -0.00002 0.00000 -0.00002 2.07033 R26 2.68561 0.00002 0.00003 0.00004 0.00007 2.68568 R27 2.91086 0.00000 0.00000 -0.00002 -0.00002 2.91084 R28 2.92024 -0.00001 0.00001 0.00000 0.00001 2.92025 R29 2.07077 0.00000 -0.00001 0.00001 0.00000 2.07077 R30 2.67480 -0.00001 -0.00001 -0.00001 -0.00002 2.67478 R31 2.68427 0.00001 0.00003 0.00000 0.00003 2.68429 R32 2.94643 -0.00001 -0.00002 -0.00001 -0.00003 2.94639 R33 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 R34 2.68793 0.00001 0.00000 0.00001 0.00001 2.68794 R35 2.93074 0.00000 -0.00002 -0.00002 -0.00004 2.93070 R36 2.06733 0.00000 -0.00001 0.00001 0.00000 2.06733 R37 2.66749 0.00000 -0.00001 0.00000 -0.00001 2.66748 R38 2.07190 0.00000 0.00000 0.00000 -0.00001 2.07190 R39 2.72942 -0.00002 -0.00001 -0.00002 -0.00003 2.72940 R40 1.85096 0.00001 0.00002 0.00001 0.00002 1.85099 R41 1.84244 0.00000 0.00000 0.00000 0.00000 1.84243 R42 2.52357 0.00000 0.00000 0.00000 0.00000 2.52357 R43 2.29669 0.00000 -0.00001 0.00001 0.00000 2.29669 R44 2.72702 0.00000 -0.00001 -0.00001 -0.00002 2.72700 R45 2.06044 0.00000 -0.00001 0.00000 0.00000 2.06044 R46 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R47 2.06857 0.00000 0.00000 0.00001 0.00000 2.06858 R48 2.90115 0.00002 -0.00001 0.00004 0.00003 2.90117 R49 2.07864 0.00000 0.00000 0.00000 0.00000 2.07864 R50 2.67728 0.00000 -0.00002 -0.00001 -0.00003 2.67725 R51 2.91038 0.00000 -0.00001 -0.00001 -0.00001 2.91036 R52 2.90994 0.00000 -0.00001 0.00001 0.00000 2.90995 R53 2.07004 0.00000 0.00000 0.00000 -0.00001 2.07003 R54 2.71451 0.00000 0.00003 0.00001 0.00004 2.71456 R55 2.61616 0.00000 -0.00002 0.00000 -0.00002 2.61614 R56 2.93570 0.00000 0.00001 0.00000 0.00001 2.93571 R57 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R58 2.70435 0.00000 0.00000 0.00000 0.00001 2.70436 R59 2.91756 0.00001 0.00001 0.00001 0.00002 2.91758 R60 2.06738 0.00000 -0.00001 0.00000 -0.00001 2.06737 R61 2.69868 0.00001 0.00000 0.00001 0.00001 2.69868 R62 2.05604 0.00000 0.00000 0.00001 0.00001 2.05605 R63 1.84212 0.00000 0.00000 0.00000 0.00000 1.84211 R64 1.83146 0.00000 0.00000 0.00000 0.00000 1.83146 R65 1.84291 0.00000 -0.00001 -0.00001 -0.00002 1.84289 R66 2.51619 0.00000 0.00001 0.00001 0.00002 2.51621 R67 2.29882 0.00000 -0.00001 0.00000 -0.00001 2.29882 R68 2.72806 0.00000 0.00000 -0.00001 -0.00001 2.72805 R69 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R70 2.05663 0.00000 -0.00001 0.00001 0.00000 2.05663 R71 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A1 2.16346 0.00000 0.00000 0.00000 0.00000 2.16346 A2 2.09629 0.00001 0.00000 0.00002 0.00002 2.09631 A3 2.02157 -0.00002 -0.00001 -0.00002 -0.00003 2.02154 A4 1.94905 0.00000 0.00002 0.00000 0.00002 1.94907 A5 1.96042 0.00000 -0.00003 0.00002 -0.00002 1.96040 A6 1.87232 0.00001 0.00001 0.00001 0.00002 1.87234 A7 1.82441 0.00000 0.00001 -0.00001 0.00000 1.82440 A8 1.92341 0.00000 0.00002 -0.00003 -0.00001 1.92339 A9 1.93520 0.00000 -0.00002 0.00001 -0.00001 1.93519 A10 1.91915 0.00000 -0.00002 -0.00001 -0.00003 1.91912 A11 1.86635 0.00000 0.00000 0.00001 0.00001 1.86635 A12 1.97486 0.00000 0.00003 0.00002 0.00005 1.97491 A13 1.87850 0.00000 0.00000 -0.00001 -0.00001 1.87848 A14 1.88098 0.00000 0.00002 0.00004 0.00006 1.88104 A15 1.94204 0.00000 -0.00003 -0.00005 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-0.00001 -1.48710 D166 0.60613 0.00000 -0.00004 -0.00002 -0.00006 0.60606 D167 2.69768 0.00000 -0.00003 -0.00006 -0.00008 2.69759 D168 2.73315 0.00000 -0.00002 -0.00002 -0.00005 2.73310 D169 -1.45682 0.00000 -0.00006 -0.00004 -0.00010 -1.45692 D170 0.63473 0.00000 -0.00005 -0.00007 -0.00012 0.63461 D171 0.71213 0.00001 -0.00001 -0.00002 -0.00003 0.71210 D172 2.80533 0.00000 -0.00004 -0.00003 -0.00007 2.80526 D173 -1.38630 0.00000 -0.00003 -0.00007 -0.00010 -1.38640 D174 1.28098 0.00000 -0.00003 -0.00003 -0.00006 1.28092 D175 -0.90643 0.00000 -0.00003 -0.00003 -0.00006 -0.90649 D176 -2.95986 0.00000 -0.00005 -0.00005 -0.00010 -2.95995 D177 -0.31044 0.00000 -0.00019 0.00022 0.00003 -0.31042 D178 2.86020 0.00001 -0.00003 0.00024 0.00020 2.86040 D179 -2.62246 0.00000 0.00000 -0.00028 -0.00028 -2.62274 D180 -0.55060 0.00000 0.00001 -0.00030 -0.00029 -0.55089 D181 1.58447 0.00000 0.00001 -0.00030 -0.00029 1.58419 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002306 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-3.820128D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 18:08:18 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.883979 -0.398697 0.891377 2 6 0 -3.205017 0.435900 -0.611962 3 6 0 -3.345816 1.782536 0.106475 4 6 0 -3.535205 1.556098 1.608517 5 6 0 -4.575222 0.502219 1.834414 6 1 0 -4.262931 2.256832 -0.277682 7 1 0 -2.565224 1.215991 2.012570 8 1 0 -5.103248 0.470529 2.779728 9 1 0 -3.185993 0.557531 -1.695355 10 8 0 -4.312651 -0.425473 -0.368511 11 8 0 -1.997410 -0.155546 -0.164624 12 8 0 -2.224792 2.622671 -0.064631 13 1 0 -1.779421 2.399902 -0.905608 14 8 0 -3.932753 2.753081 2.259997 15 1 0 -3.265038 3.417927 2.020816 16 6 0 -5.971718 -1.411511 1.140638 17 8 0 -6.094217 -2.507901 0.363277 18 8 0 -6.774966 -1.233055 2.028896 19 6 0 -5.041835 -3.078755 -0.431926 20 1 0 -4.069722 -3.010784 0.061698 21 1 0 -5.318505 -4.129410 -0.544368 22 1 0 -4.996605 -2.602304 -1.413697 23 6 0 -0.100489 -0.406922 -1.694791 24 6 0 0.844372 -0.309779 0.535144 25 6 0 0.594070 -1.834701 0.531063 26 6 0 -0.786205 -2.200665 -0.094960 27 6 0 -1.320879 -1.074736 -1.017765 28 1 0 0.504012 -1.212017 -2.126846 29 1 0 0.561186 -2.165207 1.577929 30 1 0 -0.600449 -3.096249 -0.695143 31 1 0 -2.011405 -1.491488 -1.760453 32 1 0 0.167074 0.159077 1.257801 33 8 0 0.659175 0.304106 -0.726720 34 8 0 2.139276 0.054724 0.991308 35 8 0 1.591624 -2.545825 -0.191712 36 1 0 2.386823 -2.596603 0.377937 37 8 0 -1.748545 -2.541962 0.879693 38 1 0 -2.185363 -1.706470 1.128118 39 6 0 -0.483326 0.629582 -2.767999 40 8 0 -0.105046 0.432162 -4.033411 41 8 0 -1.186318 1.587822 -2.513693 42 6 0 0.986516 -0.439668 -4.395131 43 1 0 1.175233 -0.221000 -5.446512 44 1 0 1.873930 -0.198986 -3.807048 45 1 0 0.704784 -1.492480 -4.292864 46 6 0 3.824592 1.238182 -0.355001 47 6 0 4.571443 1.438017 1.959790 48 6 0 5.231307 0.073263 1.689146 49 6 0 4.338346 -0.886677 0.855756 50 6 0 3.247627 -0.116029 0.081086 51 1 0 4.735903 1.005659 -0.925417 52 1 0 5.441973 -0.397842 2.657941 53 1 0 4.989264 -1.395867 0.138898 54 1 0 2.935553 -0.672792 -0.800049 55 1 0 3.699367 1.311912 2.610567 56 8 0 4.156211 2.073427 0.740235 57 8 0 5.439720 2.290532 2.620002 58 1 0 6.266561 2.273058 2.103985 59 8 0 6.444431 0.381932 0.995565 60 1 0 7.059284 -0.359488 1.102979 61 8 0 3.747130 -1.917092 1.648299 62 1 0 3.049290 -1.471109 2.163240 63 6 0 2.922659 1.918567 -1.401658 64 8 0 2.167243 2.982343 -1.135799 65 8 0 2.942232 1.458522 -2.527625 66 6 0 1.798346 3.416005 0.190808 67 1 0 0.828203 3.899879 0.064058 68 1 0 1.705059 2.573163 0.872976 69 1 0 2.535639 4.124649 0.570892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1626378 0.0555855 0.0550919 Leave Link 202 at Wed Mar 26 18:08:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5346.8723766662 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 18:08:19 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.33D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 602 602 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 18:08:22 2014, MaxMem= 1048576000 cpu: 25.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 18:08:22 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000007 -0.000015 -0.000011 Rot= 1.000000 -0.000012 0.000001 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 18:08:24 2014, MaxMem= 1048576000 cpu: 16.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16616903206 DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16616903206 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.329 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.20D-04 OVMax= 1.43D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 E= -2172.16616991008 Delta-E= -0.000000878013 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16616991008 IErMin= 2 ErrMin= 1.85D-06 ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-09 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=2.27D-05 DE=-8.78D-07 OVMax= 2.38D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.08D+00 E= -2172.16616991244 Delta-E= -0.000000002363 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16616991244 IErMin= 2 ErrMin= 1.85D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 9.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.618D+00 0.429D+00 Coeff: -0.470D-01 0.618D+00 0.429D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.45D-05 DE=-2.36D-09 OVMax= 1.22D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.52D-08 CP: 1.00D+00 1.09D+00 5.24D-01 E= -2172.16616992319 Delta-E= -0.000000010747 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16616992319 IErMin= 4 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 9.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.170D+00 0.186D+00 0.659D+00 Coeff: -0.146D-01 0.170D+00 0.186D+00 0.659D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=4.46D-06 DE=-1.07D-08 OVMax= 5.88D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.09D+00 5.50D-01 8.08D-01 E= -2172.16616992334 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16616992334 IErMin= 5 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 4.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.531D-01 0.815D-01 0.434D+00 0.436D+00 Coeff: -0.506D-02 0.531D-01 0.815D-01 0.434D+00 0.436D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.40D-06 DE=-1.52D-10 OVMax= 3.67D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.09D+00 5.58D-01 8.63D-01 5.87D-01 E= -2172.16616992350 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16616992350 IErMin= 6 ErrMin= 8.76D-08 ErrMax= 8.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03-0.496D-04 0.133D-01 0.130D+00 0.248D+00 0.609D+00 Coeff: -0.306D-03-0.496D-04 0.133D-01 0.130D+00 0.248D+00 0.609D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=5.18D-07 DE=-1.56D-10 OVMax= 8.02D-07 SCF Done: E(RB3LYP) = -2172.16616992 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0087 KE= 2.153506893309D+03 PE=-1.578009443435D+04 EE= 6.107548994454D+03 Leave Link 502 at Wed Mar 26 18:11:21 2014, MaxMem= 1048576000 cpu: 1413.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 18:11:22 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 18:11:22 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Mar 26 18:12:54 2014, MaxMem= 1048576000 cpu: 732.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.58053773D+00-1.68395109D+00-7.84900230D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001469 0.000009186 0.000008788 2 6 -0.000004225 -0.000007275 -0.000000435 3 6 0.000012304 0.000002849 -0.000005962 4 6 0.000000106 -0.000002397 -0.000000909 5 6 0.000000864 0.000002385 -0.000004324 6 1 0.000001266 0.000001101 -0.000000369 7 1 -0.000001260 0.000003537 -0.000004389 8 1 -0.000002305 0.000002285 -0.000004298 9 1 0.000002568 0.000002253 -0.000002442 10 8 -0.000002196 -0.000001738 -0.000006317 11 8 0.000007834 0.000016852 -0.000004214 12 8 -0.000011011 0.000004703 -0.000009593 13 1 0.000006642 -0.000005229 0.000000861 14 8 -0.000001274 0.000003850 -0.000006016 15 1 0.000000895 0.000002454 -0.000003035 16 6 -0.000009251 -0.000005334 -0.000014954 17 8 -0.000004119 0.000010372 -0.000002864 18 8 0.000002458 0.000005795 0.000003215 19 6 -0.000000425 -0.000005397 -0.000006457 20 1 0.000000497 0.000006392 -0.000000879 21 1 -0.000002039 0.000004733 0.000000018 22 1 0.000002531 0.000000648 0.000001865 23 6 -0.000005521 -0.000001045 -0.000004624 24 6 -0.000005427 -0.000005393 -0.000000906 25 6 -0.000003199 0.000005310 0.000009460 26 6 0.000004413 -0.000000703 0.000002807 27 6 -0.000005760 -0.000004654 -0.000001700 28 1 0.000001709 0.000002025 0.000006249 29 1 -0.000000807 -0.000000223 -0.000000996 30 1 -0.000001658 0.000001151 -0.000000024 31 1 0.000003337 0.000002681 -0.000001231 32 1 -0.000002965 -0.000002265 0.000000366 33 8 0.000008621 -0.000003284 0.000006865 34 8 0.000013080 0.000001008 -0.000014830 35 8 0.000004500 -0.000004934 0.000001654 36 1 -0.000005171 -0.000000492 0.000003249 37 8 0.000004434 0.000001571 0.000007929 38 1 -0.000005020 0.000001130 -0.000004605 39 6 0.000003272 0.000000272 0.000005841 40 8 -0.000004051 -0.000002675 -0.000006445 41 8 0.000003197 -0.000004099 -0.000004354 42 6 0.000006077 -0.000000829 0.000003522 43 1 0.000004752 -0.000002689 0.000003166 44 1 0.000002279 -0.000005696 -0.000001214 45 1 0.000000235 -0.000002895 0.000000150 46 6 0.000010284 0.000006391 -0.000018595 47 6 -0.000011453 0.000001362 -0.000015244 48 6 0.000003579 -0.000002610 0.000006471 49 6 0.000003999 0.000009011 -0.000003017 50 6 -0.000023902 -0.000010628 0.000027463 51 1 -0.000001081 -0.000001239 0.000004219 52 1 -0.000002798 -0.000001611 0.000001205 53 1 -0.000002055 -0.000001276 0.000005273 54 1 0.000002075 0.000002687 -0.000001365 55 1 0.000000058 0.000001269 0.000002312 56 8 0.000007905 -0.000010456 0.000018245 57 8 0.000005522 0.000001570 0.000012237 58 1 -0.000001538 0.000000759 0.000000159 59 8 -0.000002691 -0.000000618 0.000003401 60 1 -0.000000875 -0.000002147 0.000004738 61 8 -0.000004148 -0.000009714 0.000006132 62 1 -0.000006588 0.000001485 0.000001181 63 6 -0.000011679 0.000003554 0.000004633 64 8 0.000003482 -0.000010589 0.000000621 65 8 0.000008146 -0.000005480 -0.000001223 66 6 0.000002823 0.000004681 -0.000006271 67 1 0.000002282 -0.000000345 -0.000000748 68 1 0.000000462 0.000001107 0.000000552 69 1 -0.000000530 -0.000002456 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027463 RMS 0.000005982 Leave Link 716 at Wed Mar 26 18:12:54 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019678 RMS 0.000003183 Search for a local minimum. Step number 41 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31826D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -4.44D-08 DEPred=-3.82D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.13D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 1 0 0 -1 0 0 -1 0 -1 0 -1 0 1 0 0 -1 0 1 ITU= 0 Eigenvalues --- 0.00068 0.00219 0.00257 0.00317 0.00413 Eigenvalues --- 0.00601 0.00712 0.00805 0.00908 0.00990 Eigenvalues --- 0.01076 0.01187 0.01229 0.01312 0.01433 Eigenvalues --- 0.01448 0.01456 0.01497 0.01569 0.01609 Eigenvalues --- 0.01739 0.01786 0.01840 0.02072 0.02342 Eigenvalues --- 0.02506 0.02632 0.02882 0.03089 0.03131 Eigenvalues --- 0.03258 0.03652 0.03892 0.04057 0.04178 Eigenvalues --- 0.04333 0.04458 0.04511 0.04626 0.04822 Eigenvalues --- 0.04941 0.05038 0.05108 0.05139 0.05214 Eigenvalues --- 0.05279 0.05406 0.05505 0.05582 0.05758 Eigenvalues --- 0.05834 0.06007 0.06218 0.06509 0.06629 Eigenvalues --- 0.06657 0.06692 0.06816 0.07060 0.07174 Eigenvalues --- 0.07279 0.07435 0.07499 0.07596 0.07643 Eigenvalues --- 0.08072 0.08143 0.08615 0.09063 0.09580 Eigenvalues --- 0.09839 0.10090 0.10190 0.10241 0.10346 Eigenvalues --- 0.10787 0.10808 0.10830 0.11210 0.11715 Eigenvalues --- 0.13213 0.13801 0.14783 0.15091 0.15561 Eigenvalues --- 0.15695 0.15935 0.15951 0.15976 0.15992 Eigenvalues --- 0.16005 0.16021 0.16026 0.16036 0.16050 Eigenvalues --- 0.16084 0.16154 0.16184 0.16256 0.16380 Eigenvalues --- 0.16787 0.16857 0.18131 0.18448 0.18746 Eigenvalues --- 0.19109 0.19326 0.19694 0.20196 0.20235 Eigenvalues --- 0.21082 0.21361 0.21833 0.22435 0.23343 Eigenvalues --- 0.23768 0.24696 0.24863 0.24873 0.25107 Eigenvalues --- 0.25248 0.25698 0.25950 0.26148 0.26693 Eigenvalues --- 0.27417 0.27822 0.27828 0.27889 0.28279 Eigenvalues --- 0.29290 0.29408 0.29589 0.30111 0.30251 Eigenvalues --- 0.30315 0.30515 0.30610 0.30738 0.30861 Eigenvalues --- 0.30924 0.30937 0.30979 0.31138 0.31181 Eigenvalues --- 0.31279 0.31341 0.31546 0.31596 0.31631 Eigenvalues --- 0.31726 0.31797 0.31812 0.31899 0.31949 Eigenvalues --- 0.32096 0.32660 0.32884 0.33370 0.33807 Eigenvalues --- 0.34416 0.35468 0.37584 0.38834 0.39645 Eigenvalues --- 0.39787 0.40741 0.41047 0.41386 0.41727 Eigenvalues --- 0.41933 0.42092 0.42374 0.42691 0.43008 Eigenvalues --- 0.43273 0.43706 0.44101 0.44169 0.44559 Eigenvalues --- 0.46145 0.46353 0.48906 0.50666 0.53367 Eigenvalues --- 0.53503 0.53616 0.53773 0.53869 0.53930 Eigenvalues --- 0.54129 0.54405 0.55203 0.62086 0.66238 Eigenvalues --- 0.71750 0.82958 0.86078 0.86881 0.88995 Eigenvalues --- 0.93342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-7.45485327D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.16D-07 SmlDif= 1.00D-05 RMS Error= 0.9576043109D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19099 -0.02166 -0.26585 0.04457 0.05195 Iteration 1 RMS(Cart)= 0.00031508 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.51D-03 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R2 2.61470 0.00000 0.00000 0.00001 0.00001 2.61470 R3 2.84785 0.00000 0.00001 0.00000 0.00001 2.84786 R4 2.89653 0.00000 0.00000 -0.00002 -0.00002 2.89651 R5 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R6 2.69118 0.00000 -0.00001 -0.00001 -0.00002 2.69116 R7 2.67797 0.00000 0.00000 0.00000 -0.00001 2.67797 R8 2.89275 0.00000 0.00000 0.00001 0.00001 2.89276 R9 2.08182 0.00000 0.00000 -0.00001 -0.00001 2.08181 R10 2.66699 -0.00001 -0.00001 0.00000 -0.00001 2.66698 R11 2.83038 0.00000 0.00001 0.00001 0.00001 2.83039 R12 2.08709 0.00000 0.00000 -0.00001 -0.00001 2.08709 R13 2.68264 0.00000 0.00000 0.00000 0.00000 2.68264 R14 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R15 2.69275 0.00000 0.00000 0.00000 0.00000 2.69275 R16 1.84693 0.00000 0.00000 0.00001 0.00001 1.84694 R17 1.83709 0.00000 0.00000 0.00000 0.00000 1.83709 R18 2.55034 -0.00001 -0.00001 0.00000 -0.00001 2.55032 R19 2.28810 0.00000 0.00000 0.00000 -0.00001 2.28809 R20 2.71604 0.00000 0.00000 0.00001 0.00001 2.71605 R21 2.06429 0.00000 0.00000 0.00000 0.00000 2.06430 R22 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 R23 2.06398 0.00000 0.00000 -0.00001 -0.00001 2.06397 R24 2.92370 -0.00001 0.00001 -0.00001 0.00000 2.92370 R25 2.07033 0.00000 -0.00001 -0.00002 -0.00003 2.07030 R26 2.68568 0.00000 0.00003 -0.00001 0.00002 2.68570 R27 2.91084 0.00000 -0.00001 0.00000 -0.00001 2.91084 R28 2.92025 -0.00001 0.00000 0.00000 0.00000 2.92025 R29 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R30 2.67478 0.00000 -0.00001 -0.00001 -0.00002 2.67476 R31 2.68429 -0.00001 0.00001 -0.00001 0.00000 2.68429 R32 2.94639 0.00000 -0.00002 -0.00001 -0.00003 2.94636 R33 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 R34 2.68794 0.00000 0.00001 0.00000 0.00001 2.68796 R35 2.93070 0.00001 0.00000 0.00000 0.00000 2.93069 R36 2.06733 0.00000 0.00000 0.00000 -0.00001 2.06732 R37 2.66748 0.00000 0.00000 0.00000 0.00000 2.66748 R38 2.07190 0.00000 0.00000 -0.00001 -0.00001 2.07189 R39 2.72940 -0.00002 -0.00003 -0.00001 -0.00004 2.72935 R40 1.85099 0.00000 0.00001 0.00000 0.00001 1.85100 R41 1.84243 0.00000 0.00000 0.00000 0.00000 1.84243 R42 2.52357 0.00000 0.00001 0.00000 0.00000 2.52357 R43 2.29669 0.00000 0.00000 -0.00001 -0.00001 2.29669 R44 2.72700 0.00000 0.00000 -0.00001 -0.00001 2.72699 R45 2.06044 0.00000 0.00000 0.00000 -0.00001 2.06043 R46 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R47 2.06858 0.00000 0.00000 0.00000 0.00000 2.06858 R48 2.90117 0.00001 0.00001 0.00002 0.00003 2.90121 R49 2.07864 0.00000 0.00000 -0.00001 -0.00001 2.07863 R50 2.67725 0.00001 -0.00001 0.00001 0.00000 2.67724 R51 2.91036 0.00000 0.00000 0.00000 0.00000 2.91036 R52 2.90995 0.00000 0.00001 0.00000 0.00000 2.90995 R53 2.07003 0.00000 0.00000 -0.00001 -0.00001 2.07002 R54 2.71456 -0.00001 0.00000 -0.00001 0.00000 2.71456 R55 2.61614 0.00001 0.00000 0.00001 0.00001 2.61615 R56 2.93571 0.00000 0.00000 0.00000 0.00001 2.93572 R57 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 R58 2.70436 0.00000 0.00000 0.00000 0.00000 2.70436 R59 2.91758 -0.00001 -0.00001 -0.00002 -0.00003 2.91755 R60 2.06737 0.00000 0.00000 -0.00001 -0.00001 2.06736 R61 2.69868 0.00001 0.00001 0.00001 0.00002 2.69871 R62 2.05605 0.00000 0.00000 0.00000 0.00000 2.05605 R63 1.84211 0.00000 0.00000 0.00000 0.00000 1.84211 R64 1.83146 0.00000 0.00000 0.00000 0.00000 1.83146 R65 1.84289 0.00000 -0.00001 0.00000 0.00000 1.84289 R66 2.51621 -0.00001 0.00000 -0.00001 -0.00001 2.51620 R67 2.29882 0.00000 0.00000 0.00000 0.00000 2.29882 R68 2.72805 0.00000 -0.00001 0.00000 -0.00001 2.72804 R69 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R70 2.05663 0.00000 0.00000 0.00000 0.00000 2.05662 R71 2.06166 0.00000 0.00000 -0.00001 -0.00001 2.06165 A1 2.16346 0.00000 0.00000 0.00000 0.00000 2.16347 A2 2.09631 0.00001 0.00002 0.00002 0.00004 2.09635 A3 2.02154 -0.00001 -0.00003 -0.00002 -0.00005 2.02150 A4 1.94907 0.00000 0.00000 0.00002 0.00002 1.94909 A5 1.96040 0.00000 -0.00001 -0.00002 -0.00003 1.96038 A6 1.87234 -0.00001 0.00000 -0.00004 -0.00004 1.87230 A7 1.82440 0.00000 0.00000 0.00002 0.00002 1.82443 A8 1.92339 0.00000 0.00000 0.00001 0.00002 1.92341 A9 1.93519 0.00001 0.00001 0.00001 0.00002 1.93520 A10 1.91912 0.00000 -0.00001 -0.00004 -0.00005 1.91907 A11 1.86635 0.00000 0.00000 0.00000 0.00000 1.86636 A12 1.97491 0.00000 0.00000 0.00004 0.00004 1.97495 A13 1.87848 0.00000 0.00000 -0.00003 -0.00003 1.87846 A14 1.88104 0.00000 0.00001 0.00007 0.00008 1.88113 A15 1.94195 0.00000 -0.00001 -0.00004 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0.00000 0.00000 0.00000 1.82713 A35 1.93306 0.00000 0.00001 0.00000 0.00001 1.93306 A36 1.90899 0.00000 0.00001 0.00001 0.00002 1.90900 A37 1.92004 0.00000 -0.00001 -0.00001 -0.00002 1.92002 A38 1.91512 0.00000 0.00000 0.00001 0.00001 1.91513 A39 1.86566 0.00000 0.00002 0.00003 0.00005 1.86571 A40 1.91719 0.00000 -0.00001 -0.00003 -0.00004 1.91715 A41 1.98154 0.00000 -0.00001 -0.00003 -0.00004 1.98149 A42 1.91915 0.00000 0.00000 -0.00001 -0.00002 1.91913 A43 1.93570 0.00000 0.00001 0.00006 0.00007 1.93577 A44 1.84500 0.00000 -0.00001 -0.00001 -0.00002 1.84498 A45 1.90058 0.00000 -0.00002 -0.00002 -0.00003 1.90055 A46 1.98715 0.00001 0.00001 0.00003 0.00004 1.98719 A47 1.98419 0.00000 0.00000 0.00000 0.00000 1.98419 A48 1.89809 0.00000 0.00001 0.00001 0.00002 1.89811 A49 1.81509 0.00000 -0.00002 0.00002 0.00001 1.81510 A50 1.86950 -0.00001 0.00001 -0.00003 -0.00003 1.86947 A51 1.95634 -0.00001 0.00000 0.00000 -0.00001 1.95634 A52 1.87474 0.00000 -0.00002 0.00000 -0.00002 1.87472 A53 1.96177 0.00000 0.00000 0.00003 0.00003 1.96180 A54 1.86040 0.00000 0.00002 0.00000 0.00002 1.86042 A55 1.87495 0.00000 0.00001 -0.00003 -0.00002 1.87493 A56 1.93360 0.00000 -0.00001 0.00000 -0.00001 1.93359 A57 1.95380 0.00000 -0.00001 0.00001 0.00000 1.95380 A58 1.83601 0.00000 0.00001 -0.00001 -0.00001 1.83600 A59 1.96389 0.00000 0.00001 0.00000 0.00001 1.96390 A60 1.90332 0.00000 0.00000 0.00000 0.00000 1.90332 A61 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A62 1.87196 0.00000 -0.00001 0.00000 -0.00001 1.87195 A63 1.93699 -0.00001 -0.00002 -0.00006 -0.00008 1.93690 A64 1.85017 0.00000 0.00000 0.00002 0.00002 1.85019 A65 1.93023 0.00000 0.00000 0.00001 0.00001 1.93024 A66 1.87738 0.00000 0.00000 0.00002 0.00002 1.87741 A67 1.94383 0.00000 0.00001 0.00000 0.00002 1.94385 A68 1.92222 0.00000 0.00000 0.00001 0.00001 1.92224 A69 2.04903 0.00000 -0.00003 0.00002 -0.00001 2.04902 A70 2.05650 0.00000 0.00001 0.00000 0.00000 2.05650 A71 1.87524 0.00000 -0.00002 -0.00001 -0.00003 1.87521 A72 1.84854 0.00000 0.00001 0.00000 0.00001 1.84855 A73 2.08326 0.00001 0.00001 0.00005 0.00005 2.08331 A74 2.12765 0.00000 0.00000 -0.00003 -0.00003 2.12763 A75 2.06995 0.00000 0.00000 -0.00002 -0.00002 2.06993 A76 2.14255 0.00000 0.00002 0.00001 0.00002 2.14257 A77 1.82499 0.00000 0.00000 0.00000 0.00000 1.82499 A78 1.92488 0.00001 0.00000 -0.00001 -0.00001 1.92487 A79 1.94224 0.00000 0.00002 0.00001 0.00002 1.94227 A80 1.91198 0.00000 0.00002 0.00000 0.00002 1.91201 A81 1.90447 0.00000 -0.00001 0.00000 -0.00002 1.90446 A82 1.95089 0.00000 -0.00001 0.00000 -0.00001 1.95088 A83 1.84647 0.00000 0.00001 0.00001 0.00002 1.84649 A84 1.96971 -0.00001 -0.00001 -0.00003 -0.00004 1.96967 A85 1.94190 -0.00001 -0.00001 -0.00003 -0.00003 1.94186 A86 1.90879 0.00000 0.00001 0.00000 0.00001 1.90880 A87 1.79892 0.00000 0.00001 -0.00001 0.00000 1.79892 A88 1.98450 0.00001 -0.00001 0.00006 0.00005 1.98455 A89 1.92148 0.00000 0.00000 0.00000 0.00000 1.92147 A90 1.94624 0.00000 0.00001 0.00000 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0.00008 0.00013 0.53498 D130 -1.51536 0.00000 0.00004 0.00008 0.00013 -1.51524 D131 2.76785 0.00000 0.00003 0.00006 0.00010 2.76795 D132 1.87809 0.00000 0.00009 0.00011 0.00019 1.87828 D133 -1.29196 0.00000 -0.00001 0.00013 0.00011 -1.29185 D134 -2.43346 0.00000 0.00010 0.00010 0.00020 -2.43326 D135 0.67967 0.00000 0.00000 0.00012 0.00012 0.67980 D136 -0.36917 0.00000 0.00011 0.00012 0.00023 -0.36893 D137 2.74397 0.00000 0.00001 0.00014 0.00015 2.74413 D138 1.15809 0.00000 -0.00001 0.00002 0.00001 1.15810 D139 -0.94064 0.00000 0.00000 0.00002 0.00001 -0.94063 D140 -3.00637 0.00000 -0.00001 0.00001 0.00000 -3.00636 D141 -0.95528 0.00000 0.00000 0.00001 0.00001 -0.95528 D142 -3.05401 0.00000 0.00000 0.00001 0.00001 -3.05401 D143 1.16345 0.00000 0.00000 0.00000 0.00000 1.16344 D144 -3.06607 0.00000 -0.00001 0.00000 -0.00001 -3.06608 D145 1.11839 0.00000 -0.00001 0.00000 -0.00001 1.11838 D146 -0.94734 0.00000 -0.00002 0.00000 -0.00002 -0.94736 D147 0.48890 0.00000 -0.00003 -0.00006 -0.00009 0.48881 D148 -1.63579 0.00000 -0.00003 -0.00007 -0.00010 -1.63589 D149 2.62862 0.00000 -0.00002 -0.00007 -0.00009 2.62853 D150 0.88451 0.00000 0.00004 0.00003 0.00007 0.88458 D151 2.97934 0.00000 0.00003 0.00002 0.00005 2.97939 D152 -1.25903 0.00000 0.00002 0.00003 0.00006 -1.25897 D153 0.35188 0.00000 0.00000 0.00000 0.00000 0.35188 D154 2.43168 0.00000 0.00003 0.00000 0.00003 2.43171 D155 -1.82347 0.00000 0.00003 0.00000 0.00003 -1.82343 D156 2.44396 0.00000 0.00000 0.00001 0.00001 2.44397 D157 -1.75943 0.00000 0.00003 0.00000 0.00004 -1.75939 D158 0.26861 0.00000 0.00003 0.00001 0.00003 0.26865 D159 -1.70462 0.00000 -0.00001 0.00002 0.00002 -1.70460 D160 0.37518 0.00000 0.00003 0.00002 0.00005 0.37522 D161 2.40322 0.00000 0.00002 0.00002 0.00004 2.40326 D162 2.75516 0.00000 0.00000 0.00000 0.00000 2.75517 D163 -1.38462 0.00000 0.00000 0.00000 0.00000 -1.38462 D164 0.72576 0.00000 0.00000 0.00001 0.00000 0.72576 D165 -1.48710 0.00000 0.00005 0.00000 0.00005 -1.48705 D166 0.60606 0.00000 0.00002 0.00002 0.00004 0.60610 D167 2.69759 0.00000 0.00001 -0.00002 -0.00002 2.69758 D168 2.73310 0.00000 0.00002 0.00000 0.00003 2.73313 D169 -1.45692 0.00000 -0.00001 0.00003 0.00002 -1.45690 D170 0.63461 0.00000 -0.00002 -0.00002 -0.00004 0.63457 D171 0.71210 0.00000 0.00003 0.00001 0.00004 0.71214 D172 2.80526 0.00000 -0.00001 0.00003 0.00003 2.80529 D173 -1.38640 0.00000 -0.00002 -0.00001 -0.00002 -1.38642 D174 1.28092 0.00000 0.00000 0.00005 0.00005 1.28096 D175 -0.90649 0.00000 0.00003 0.00004 0.00007 -0.90642 D176 -2.95995 0.00000 0.00001 0.00005 0.00006 -2.95990 D177 -0.31042 0.00000 -0.00003 0.00004 0.00001 -0.31041 D178 2.86040 0.00000 0.00007 0.00002 0.00009 2.86049 D179 -2.62274 0.00000 0.00003 -0.00013 -0.00010 -2.62284 D180 -0.55089 0.00000 0.00003 -0.00012 -0.00009 -0.55097 D181 1.58419 0.00000 0.00003 -0.00013 -0.00010 1.58408 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001508 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.730672D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3403 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3836 -DE/DX = 0.0 ! ! R3 R(1,16) 1.507 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4241 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4171 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1017 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4113 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4978 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1044 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4196 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4249 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9774 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9721 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3496 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2108 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4373 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0924 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0923 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0922 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5472 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0956 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4212 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5404 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5453 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0958 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4154 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4205 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5592 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0983 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4224 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5509 -DE/DX = 0.0 ! ! R36 R(26,30) 1.094 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4116 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0964 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4443 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9795 -DE/DX = 0.0 ! ! R41 R(37,38) 0.975 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3354 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2154 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4431 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0903 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0915 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0946 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5352 -DE/DX = 0.0 ! ! R49 R(46,51) 1.1 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4167 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5401 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5399 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0954 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4365 -DE/DX = 0.0 ! ! R55 R(47,57) 1.3844 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5535 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0977 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4311 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5439 -DE/DX = 0.0 ! ! R60 R(49,53) 1.094 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4281 -DE/DX = 0.0 ! ! R62 R(50,54) 1.088 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9748 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9692 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9752 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3315 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2165 -DE/DX = 0.0 ! ! R68 R(64,66) 1.4436 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0915 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0883 -DE/DX = 0.0 ! ! R71 R(66,69) 1.091 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.9574 -DE/DX = 0.0 ! ! A2 A(5,1,16) 120.1098 -DE/DX = 0.0 ! ! A3 A(10,1,16) 115.8259 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.6736 -DE/DX = 0.0 ! ! A5 A(3,2,10) 112.3229 -DE/DX = 0.0 ! ! A6 A(3,2,11) 107.2771 -DE/DX = 0.0 ! ! A7 A(9,2,10) 104.5306 -DE/DX = 0.0 ! ! A8 A(9,2,11) 110.2023 -DE/DX = 0.0 ! ! A9 A(10,2,11) 110.8781 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.9575 -DE/DX = 0.0 ! ! A11 A(2,3,6) 106.9343 -DE/DX = 0.0 ! ! A12 A(2,3,12) 113.154 -DE/DX = 0.0 ! ! A13 A(4,3,6) 107.6291 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.7758 -DE/DX = 0.0 ! ! A15 A(6,3,12) 111.2656 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.754 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.2097 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.1141 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.754 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.2459 -DE/DX = 0.0 ! ! A21 A(7,4,14) 109.7375 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.7908 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.8205 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.3847 -DE/DX = 0.0 ! ! A25 A(1,10,2) 117.7174 -DE/DX = 0.0 ! ! A26 A(2,11,27) 119.0003 -DE/DX = 0.0 ! ! A27 A(3,12,13) 109.3051 -DE/DX = 0.0 ! ! A28 A(4,14,15) 105.7473 -DE/DX = 0.0 ! ! A29 A(1,16,17) 121.0795 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.0738 -DE/DX = 0.0 ! ! A31 A(17,16,18) 118.8213 -DE/DX = 0.0 ! ! A32 A(16,17,19) 125.0922 -DE/DX = 0.0 ! ! A33 A(17,19,20) 112.14 -DE/DX = 0.0 ! ! A34 A(17,19,21) 104.6869 -DE/DX = 0.0 ! ! A35 A(17,19,22) 110.7561 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.3769 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.0105 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.7283 -DE/DX = 0.0 ! ! A39 A(27,23,28) 106.8944 -DE/DX = 0.0 ! ! A40 A(27,23,33) 109.8468 -DE/DX = 0.0 ! ! A41 A(27,23,39) 113.5338 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.9591 -DE/DX = 0.0 ! ! A43 A(28,23,39) 110.9076 -DE/DX = 0.0 ! ! A44 A(33,23,39) 105.7109 -DE/DX = 0.0 ! ! A45 A(25,24,32) 108.8954 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.8556 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.6859 -DE/DX = 0.0 ! ! A48 A(32,24,33) 108.7527 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.997 -DE/DX = 0.0 ! ! A50 A(33,24,34) 107.1142 -DE/DX = 0.0 ! ! A51 A(24,25,26) 112.0903 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.4147 -DE/DX = 0.0 ! ! A53 A(24,25,35) 112.4013 -DE/DX = 0.0 ! ! A54 A(26,25,29) 106.593 -DE/DX = 0.0 ! ! A55 A(26,25,35) 107.4266 -DE/DX = 0.0 ! ! A56 A(29,25,35) 110.7871 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.9445 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.1954 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.5227 -DE/DX = 0.0 ! ! A60 A(27,26,30) 109.0525 -DE/DX = 0.0 ! ! A61 A(27,26,37) 110.5698 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.2555 -DE/DX = 0.0 ! ! A63 A(11,27,23) 110.9811 -DE/DX = 0.0 ! ! A64 A(11,27,26) 106.0069 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.5939 -DE/DX = 0.0 ! ! A66 A(23,27,26) 107.5662 -DE/DX = 0.0 ! ! A67 A(23,27,31) 111.3733 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.1353 -DE/DX = 0.0 ! ! A69 A(23,33,24) 117.4008 -DE/DX = 0.0 ! ! A70 A(24,34,50) 117.8286 -DE/DX = 0.0 ! ! A71 A(25,35,36) 107.4432 -DE/DX = 0.0 ! ! A72 A(26,37,38) 105.9134 -DE/DX = 0.0 ! ! A73 A(23,39,40) 119.3619 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.9054 -DE/DX = 0.0 ! ! A75 A(40,39,41) 118.5994 -DE/DX = 0.0 ! ! A76 A(39,40,42) 122.7589 -DE/DX = 0.0 ! ! A77 A(40,42,43) 104.5642 -DE/DX = 0.0 ! ! A78 A(40,42,44) 110.2874 -DE/DX = 0.0 ! ! A79 A(40,42,45) 111.2824 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.5486 -DE/DX = 0.0 ! ! A81 A(43,42,45) 109.1183 -DE/DX = 0.0 ! ! A82 A(44,42,45) 111.7778 -DE/DX = 0.0 ! ! A83 A(50,46,51) 105.7949 -DE/DX = 0.0 ! ! A84 A(50,46,56) 112.8559 -DE/DX = 0.0 ! ! A85 A(50,46,63) 111.2625 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.3656 -DE/DX = 0.0 ! ! A87 A(51,46,63) 103.0707 -DE/DX = 0.0 ! ! A88 A(56,46,63) 113.7037 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.0925 -DE/DX = 0.0 ! ! A90 A(48,47,56) 111.5114 -DE/DX = 0.0 ! ! A91 A(48,47,57) 111.1509 -DE/DX = 0.0 ! ! A92 A(55,47,56) 108.976 -DE/DX = 0.0 ! ! A93 A(55,47,57) 106.6716 -DE/DX = 0.0 ! ! A94 A(56,47,57) 108.2872 -DE/DX = 0.0 ! ! A95 A(47,48,49) 113.3044 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.9084 -DE/DX = 0.0 ! ! A97 A(47,48,59) 104.9084 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.5775 -DE/DX = 0.0 ! ! A99 A(49,48,59) 111.1333 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.9548 -DE/DX = 0.0 ! ! A101 A(48,49,50) 111.5191 -DE/DX = 0.0 ! ! A102 A(48,49,53) 107.2846 -DE/DX = 0.0 ! ! A103 A(48,49,61) 112.7118 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.8975 -DE/DX = 0.0 ! ! A105 A(50,49,61) 110.2517 -DE/DX = 0.0 ! ! A106 A(53,49,61) 105.9108 -DE/DX = 0.0 ! ! A107 A(34,50,46) 111.2919 -DE/DX = 0.0 ! ! A108 A(34,50,49) 106.5545 -DE/DX = 0.0 ! ! A109 A(34,50,54) 110.534 -DE/DX = 0.0 ! ! A110 A(46,50,49) 108.5009 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.2165 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.705 -DE/DX = 0.0 ! ! A113 A(46,56,47) 117.5941 -DE/DX = 0.0 ! ! A114 A(47,57,58) 105.5752 -DE/DX = 0.0 ! ! A115 A(48,59,60) 108.6068 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.0292 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.3328 -DE/DX = 0.0 ! ! A118 A(46,63,65) 116.907 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.7403 -DE/DX = 0.0 ! ! A120 A(63,64,66) 124.6422 -DE/DX = 0.0 ! ! A121 A(64,66,67) 104.6896 -DE/DX = 0.0 ! ! A122 A(64,66,68) 111.4238 -DE/DX = 0.0 ! ! A123 A(64,66,69) 110.0341 -DE/DX = 0.0 ! ! A124 A(67,66,68) 109.8721 -DE/DX = 0.0 ! ! A125 A(67,66,69) 110.6815 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.0349 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -1.7062 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 177.5574 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) -177.7845 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) 1.4791 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) 8.9825 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) -174.7862 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) -164.3197 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) 17.5377 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) 19.2937 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) -158.8489 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 173.3162 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) 56.741 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -66.1167 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 56.2491 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -60.3261 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 176.8161 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -65.8351 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 177.5897 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) 54.732 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) -36.488 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -157.7432 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 83.5271 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -153.4359 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -31.6617 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 83.5831 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -47.3754 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 71.7799 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -168.3134 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 68.7635 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -172.0812 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) -52.1745 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -171.1356 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -51.9803 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 67.9263 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 26.6721 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 148.4711 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -93.7507 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) 22.2232 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) -157.0363 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -95.357 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 85.3835 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 144.2819 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -34.9777 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -54.191 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -175.4275 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 64.2013 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 102.7553 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -140.7388 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -21.3741 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) 21.9768 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) -159.8579 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 36.6232 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 155.1084 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -86.6939 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 166.3231 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 50.7806 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -69.9922 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 47.055 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -68.4875 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 170.7397 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -71.0569 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 173.4006 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 52.6278 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 40.9875 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -76.3856 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 163.8421 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) -118.2741 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) 57.4699 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) 2.1028 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 177.8469 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 121.2495 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -63.0065 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 69.7282 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -47.035 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -169.1482 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -51.7988 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -168.562 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 69.3247 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -174.8475 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 68.3893 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -53.724 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 18.8977 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -102.7085 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 145.4646 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 77.0444 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -164.6742 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -49.6231 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 21.5206 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 139.8223 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -103.7294 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 138.7767 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -102.9216 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 13.5267 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -102.4291 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 15.8726 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 132.3209 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 77.1533 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -159.0867 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -43.0272 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -85.2036 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 33.5824 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 155.131 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 158.8132 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -82.4007 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 39.1479 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 41.1161 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 159.9021 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -78.5492 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 89.236 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -36.7603 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -155.5543 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 111.9656 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -129.9262 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) -9.581 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) -20.7891 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) 163.3257 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) -168.3048 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) -50.6189 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) 74.026 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) 172.4179 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 55.4898 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -65.2712 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 52.8664 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -64.0617 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) 175.1774 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -76.3424 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) 166.7295 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 45.9685 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 30.6442 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -86.824 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) 158.5862 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 107.6065 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -74.0239 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -139.4272 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 38.9424 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -21.1517 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 157.218 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 66.3537 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -53.8948 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -172.2521 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -54.7337 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -174.9822 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 66.6605 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -175.6726 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 64.0789 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -54.2784 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) 28.012 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -93.7241 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 150.6087 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 50.6786 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) 170.7036 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) -72.1373 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 20.1613 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 139.3247 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -104.4769 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 140.0286 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -100.8079 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 15.3905 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -97.6675 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 21.496 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 137.6944 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 157.8591 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) -79.3328 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) 41.5828 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -85.2043 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) 34.725 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 154.5607 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 156.5954 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -83.4753 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) 36.3604 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) 40.8003 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 160.7295 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -79.4348 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 73.3912 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -51.9381 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -169.5929 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -17.7857 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 163.8887 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) -150.2718 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -31.5634 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) 90.7671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 43 0.500 Angstoms. Leave Link 103 at Wed Mar 26 18:12:54 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.883979 -0.398697 0.891377 2 6 0 -3.205017 0.435900 -0.611962 3 6 0 -3.345816 1.782536 0.106475 4 6 0 -3.535205 1.556098 1.608517 5 6 0 -4.575222 0.502219 1.834414 6 1 0 -4.262931 2.256832 -0.277682 7 1 0 -2.565224 1.215991 2.012570 8 1 0 -5.103248 0.470529 2.779728 9 1 0 -3.185993 0.557531 -1.695355 10 8 0 -4.312651 -0.425473 -0.368511 11 8 0 -1.997410 -0.155546 -0.164624 12 8 0 -2.224792 2.622671 -0.064631 13 1 0 -1.779421 2.399902 -0.905608 14 8 0 -3.932753 2.753081 2.259997 15 1 0 -3.265038 3.417927 2.020816 16 6 0 -5.971718 -1.411511 1.140638 17 8 0 -6.094217 -2.507901 0.363277 18 8 0 -6.774966 -1.233055 2.028896 19 6 0 -5.041835 -3.078755 -0.431926 20 1 0 -4.069722 -3.010784 0.061698 21 1 0 -5.318505 -4.129410 -0.544368 22 1 0 -4.996605 -2.602304 -1.413697 23 6 0 -0.100489 -0.406922 -1.694791 24 6 0 0.844372 -0.309779 0.535144 25 6 0 0.594070 -1.834701 0.531063 26 6 0 -0.786205 -2.200665 -0.094960 27 6 0 -1.320879 -1.074736 -1.017765 28 1 0 0.504012 -1.212017 -2.126846 29 1 0 0.561186 -2.165207 1.577929 30 1 0 -0.600449 -3.096249 -0.695143 31 1 0 -2.011405 -1.491488 -1.760453 32 1 0 0.167074 0.159077 1.257801 33 8 0 0.659175 0.304106 -0.726720 34 8 0 2.139276 0.054724 0.991308 35 8 0 1.591624 -2.545825 -0.191712 36 1 0 2.386823 -2.596603 0.377937 37 8 0 -1.748545 -2.541962 0.879693 38 1 0 -2.185363 -1.706470 1.128118 39 6 0 -0.483326 0.629582 -2.767999 40 8 0 -0.105046 0.432162 -4.033411 41 8 0 -1.186318 1.587822 -2.513693 42 6 0 0.986516 -0.439668 -4.395131 43 1 0 1.175233 -0.221000 -5.446512 44 1 0 1.873930 -0.198986 -3.807048 45 1 0 0.704784 -1.492480 -4.292864 46 6 0 3.824592 1.238182 -0.355001 47 6 0 4.571443 1.438017 1.959790 48 6 0 5.231307 0.073263 1.689146 49 6 0 4.338346 -0.886677 0.855756 50 6 0 3.247627 -0.116029 0.081086 51 1 0 4.735903 1.005659 -0.925417 52 1 0 5.441973 -0.397842 2.657941 53 1 0 4.989264 -1.395867 0.138898 54 1 0 2.935553 -0.672792 -0.800049 55 1 0 3.699367 1.311912 2.610567 56 8 0 4.156211 2.073427 0.740235 57 8 0 5.439720 2.290532 2.620002 58 1 0 6.266561 2.273058 2.103985 59 8 0 6.444431 0.381932 0.995565 60 1 0 7.059284 -0.359488 1.102979 61 8 0 3.747130 -1.917092 1.648299 62 1 0 3.049290 -1.471109 2.163240 63 6 0 2.922659 1.918567 -1.401658 64 8 0 2.167243 2.982343 -1.135799 65 8 0 2.942232 1.458522 -2.527625 66 6 0 1.798346 3.416005 0.190808 67 1 0 0.828203 3.899879 0.064058 68 1 0 1.705059 2.573163 0.872976 69 1 0 2.535639 4.124649 0.570892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1626378 0.0555855 0.0550919 Leave Link 202 at Wed Mar 26 18:12:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21800 -19.20176 -19.20138 -19.20082 -19.19764 Alpha occ. eigenvalues -- -19.19567 -19.19534 -19.19125 -19.18514 -19.17241 Alpha occ. eigenvalues -- -19.17228 -19.17196 -19.16732 -19.16644 -19.14653 Alpha occ. eigenvalues -- -19.14403 -19.13824 -19.12754 -10.35073 -10.32743 Alpha occ. eigenvalues -- -10.31974 -10.31921 -10.31622 -10.30587 -10.28893 Alpha occ. eigenvalues -- -10.28664 -10.27700 -10.27490 -10.27075 -10.27071 Alpha occ. eigenvalues -- -10.27027 -10.26770 -10.26508 -10.26199 -10.24754 Alpha occ. eigenvalues -- -10.24725 -10.23954 -10.23921 -10.19934 -1.13110 Alpha occ. eigenvalues -- -1.11861 -1.11312 -1.10371 -1.09249 -1.09073 Alpha occ. eigenvalues -- -1.07330 -1.06489 -1.05528 -1.04962 -1.04529 Alpha occ. eigenvalues -- -1.04186 -1.03788 -1.03187 -1.02212 -1.02020 Alpha occ. eigenvalues -- -1.01072 -1.01019 -0.83099 -0.82438 -0.80733 Alpha occ. eigenvalues -- -0.78864 -0.77985 -0.77777 -0.75153 -0.73048 Alpha occ. eigenvalues -- -0.72686 -0.70531 -0.70018 -0.69016 -0.67162 Alpha occ. eigenvalues -- -0.66295 -0.65886 -0.62657 -0.61257 -0.59931 Alpha occ. eigenvalues -- -0.59154 -0.58818 -0.57497 -0.56990 -0.56633 Alpha occ. eigenvalues -- -0.55671 -0.55455 -0.54884 -0.54346 -0.54217 Alpha occ. eigenvalues -- -0.53335 -0.52816 -0.52486 -0.51967 -0.51785 Alpha occ. eigenvalues -- -0.51573 -0.50441 -0.49918 -0.49902 -0.49376 Alpha occ. eigenvalues -- -0.49142 -0.48033 -0.47776 -0.47520 -0.46793 Alpha occ. eigenvalues -- -0.46759 -0.46401 -0.45549 -0.45304 -0.45077 Alpha occ. eigenvalues -- -0.44882 -0.44574 -0.43661 -0.43039 -0.42691 Alpha occ. eigenvalues -- -0.42413 -0.42235 -0.41625 -0.41224 -0.40754 Alpha occ. eigenvalues -- -0.40572 -0.40117 -0.39518 -0.39241 -0.39023 Alpha occ. eigenvalues -- -0.38412 -0.37975 -0.37395 -0.37106 -0.36594 Alpha occ. eigenvalues -- -0.36168 -0.35821 -0.35407 -0.35261 -0.34323 Alpha occ. eigenvalues -- -0.33942 -0.33186 -0.32947 -0.32676 -0.32482 Alpha occ. eigenvalues -- -0.32188 -0.31222 -0.30956 -0.30581 -0.29900 Alpha occ. eigenvalues -- -0.29684 -0.29352 -0.29038 -0.28401 -0.28167 Alpha occ. eigenvalues -- -0.27164 -0.27114 -0.26987 -0.26565 -0.24235 Alpha virt. eigenvalues -- -0.04088 -0.03787 -0.00536 0.02517 0.03135 Alpha virt. eigenvalues -- 0.04303 0.05843 0.06558 0.07338 0.07500 Alpha virt. eigenvalues -- 0.08258 0.08543 0.09337 0.09358 0.09719 Alpha virt. eigenvalues -- 0.09904 0.10582 0.11313 0.11535 0.11694 Alpha virt. eigenvalues -- 0.12008 0.12246 0.12505 0.13263 0.13360 Alpha virt. eigenvalues -- 0.13721 0.14080 0.14120 0.14331 0.14746 Alpha virt. eigenvalues -- 0.14910 0.15375 0.15555 0.16027 0.16240 Alpha virt. eigenvalues -- 0.16543 0.16717 0.16959 0.17211 0.17525 Alpha virt. eigenvalues -- 0.18097 0.18328 0.18595 0.19018 0.19691 Alpha virt. eigenvalues -- 0.20159 0.20271 0.20688 0.21359 0.21803 Alpha virt. eigenvalues -- 0.22296 0.22444 0.22687 0.23140 0.24090 Alpha virt. eigenvalues -- 0.24340 0.24765 0.25833 0.27025 0.28034 Alpha virt. eigenvalues -- 0.28758 0.29119 0.29821 0.30005 0.31002 Alpha virt. eigenvalues -- 0.31627 0.32614 0.33317 0.36011 0.36351 Alpha virt. eigenvalues -- 0.37715 0.38991 0.40112 0.41088 0.43077 Alpha virt. eigenvalues -- 0.44732 0.46708 0.47813 0.48047 0.49473 Alpha virt. eigenvalues -- 0.49693 0.50035 0.50332 0.50851 0.51768 Alpha virt. eigenvalues -- 0.52102 0.52741 0.52897 0.53299 0.54173 Alpha virt. eigenvalues -- 0.54381 0.54584 0.55207 0.55546 0.55848 Alpha virt. eigenvalues -- 0.56151 0.56422 0.57036 0.57287 0.57872 Alpha virt. eigenvalues -- 0.58548 0.58864 0.59532 0.59960 0.60328 Alpha virt. eigenvalues -- 0.60363 0.61358 0.62301 0.62923 0.63967 Alpha virt. eigenvalues -- 0.64796 0.65588 0.65999 0.66054 0.66771 Alpha virt. eigenvalues -- 0.67332 0.67717 0.67889 0.68771 0.69730 Alpha virt. eigenvalues -- 0.70080 0.70880 0.71393 0.71646 0.71984 Alpha virt. eigenvalues -- 0.72888 0.73147 0.73642 0.73900 0.74367 Alpha virt. eigenvalues -- 0.75669 0.76067 0.76720 0.77237 0.77678 Alpha virt. eigenvalues -- 0.78096 0.78557 0.79261 0.79461 0.79794 Alpha virt. eigenvalues -- 0.81323 0.81627 0.82096 0.82249 0.82893 Alpha virt. eigenvalues -- 0.83242 0.83936 0.84178 0.84356 0.84768 Alpha virt. eigenvalues -- 0.84958 0.85579 0.85662 0.85942 0.86162 Alpha virt. eigenvalues -- 0.86488 0.87387 0.87701 0.88076 0.88756 Alpha virt. eigenvalues -- 0.89058 0.90021 0.90799 0.90926 0.91535 Alpha virt. eigenvalues -- 0.91926 0.92775 0.93421 0.93541 0.94138 Alpha virt. eigenvalues -- 0.94409 0.94942 0.95932 0.96588 0.97751 Alpha virt. eigenvalues -- 0.98088 0.98639 0.98888 1.00300 1.00473 Alpha virt. eigenvalues -- 1.00985 1.01630 1.02076 1.02530 1.02827 Alpha virt. eigenvalues -- 1.03978 1.04735 1.04916 1.05849 1.06169 Alpha virt. eigenvalues -- 1.06757 1.07265 1.07490 1.07927 1.08510 Alpha virt. eigenvalues -- 1.08694 1.08994 1.09669 1.09898 1.10546 Alpha virt. eigenvalues -- 1.11199 1.11947 1.12330 1.13292 1.14360 Alpha virt. eigenvalues -- 1.15206 1.15363 1.16459 1.17814 1.18576 Alpha virt. eigenvalues -- 1.19048 1.19436 1.19970 1.21705 1.22590 Alpha virt. eigenvalues -- 1.24020 1.24385 1.24726 1.25236 1.26148 Alpha virt. eigenvalues -- 1.27472 1.28102 1.29146 1.30593 1.31397 Alpha virt. eigenvalues -- 1.31884 1.32662 1.33624 1.34345 1.34847 Alpha virt. eigenvalues -- 1.35309 1.35865 1.37032 1.37625 1.38431 Alpha virt. eigenvalues -- 1.38975 1.39779 1.40486 1.41021 1.41682 Alpha virt. eigenvalues -- 1.42076 1.42781 1.43720 1.44367 1.44996 Alpha virt. eigenvalues -- 1.46110 1.46562 1.48158 1.49039 1.49876 Alpha virt. eigenvalues -- 1.50063 1.50655 1.51761 1.52614 1.53923 Alpha virt. eigenvalues -- 1.54689 1.55405 1.55928 1.56353 1.57504 Alpha virt. eigenvalues -- 1.58718 1.59722 1.59928 1.60862 1.61216 Alpha virt. eigenvalues -- 1.61698 1.62379 1.63243 1.63872 1.64542 Alpha virt. eigenvalues -- 1.65099 1.66275 1.66934 1.67583 1.67821 Alpha virt. eigenvalues -- 1.68202 1.68704 1.69545 1.70043 1.70141 Alpha virt. eigenvalues -- 1.70810 1.71852 1.72351 1.72645 1.73650 Alpha virt. eigenvalues -- 1.74060 1.74584 1.76224 1.76348 1.76725 Alpha virt. eigenvalues -- 1.77036 1.77712 1.78254 1.78867 1.80376 Alpha virt. eigenvalues -- 1.80960 1.81061 1.81490 1.82272 1.82793 Alpha virt. eigenvalues -- 1.83018 1.83719 1.84569 1.84837 1.85309 Alpha virt. eigenvalues -- 1.85900 1.87015 1.87456 1.88234 1.88514 Alpha virt. eigenvalues -- 1.88669 1.89640 1.90357 1.91192 1.91896 Alpha virt. eigenvalues -- 1.92936 1.93952 1.94252 1.95013 1.95644 Alpha virt. eigenvalues -- 1.95726 1.96316 1.96650 1.96904 1.97287 Alpha virt. eigenvalues -- 1.98111 1.99033 1.99631 2.00153 2.00751 Alpha virt. eigenvalues -- 2.01666 2.02209 2.02557 2.02699 2.03552 Alpha virt. eigenvalues -- 2.04090 2.04246 2.04716 2.06458 2.06928 Alpha virt. eigenvalues -- 2.08497 2.08711 2.10158 2.10456 2.10928 Alpha virt. eigenvalues -- 2.11343 2.12339 2.13089 2.13651 2.13725 Alpha virt. eigenvalues -- 2.15012 2.16136 2.16312 2.16709 2.17637 Alpha virt. eigenvalues -- 2.17750 2.18478 2.19049 2.19479 2.21101 Alpha virt. eigenvalues -- 2.21748 2.22550 2.23185 2.23866 2.24209 Alpha virt. eigenvalues -- 2.24803 2.26200 2.26655 2.27723 2.28642 Alpha virt. eigenvalues -- 2.29231 2.29760 2.30274 2.30742 2.30870 Alpha virt. eigenvalues -- 2.32107 2.33204 2.33849 2.35217 2.36597 Alpha virt. eigenvalues -- 2.38478 2.39046 2.39693 2.40424 2.40953 Alpha virt. eigenvalues -- 2.41573 2.43053 2.43260 2.45338 2.45831 Alpha virt. eigenvalues -- 2.46979 2.47669 2.48713 2.49762 2.51103 Alpha virt. eigenvalues -- 2.51928 2.52096 2.53535 2.53777 2.54743 Alpha virt. eigenvalues -- 2.55702 2.55996 2.56921 2.57544 2.58570 Alpha virt. eigenvalues -- 2.59282 2.60361 2.60869 2.62107 2.63182 Alpha virt. eigenvalues -- 2.64691 2.65505 2.65903 2.66355 2.67014 Alpha virt. eigenvalues -- 2.67186 2.67931 2.68987 2.69407 2.71623 Alpha virt. eigenvalues -- 2.71982 2.72290 2.75845 2.76188 2.77778 Alpha virt. eigenvalues -- 2.78764 2.79870 2.82560 2.83158 2.84032 Alpha virt. eigenvalues -- 2.86673 2.87788 2.89288 2.89768 2.90726 Alpha virt. eigenvalues -- 2.91909 2.93373 2.95157 2.95683 2.95936 Alpha virt. eigenvalues -- 2.96577 2.97941 2.98809 2.99186 3.01135 Alpha virt. eigenvalues -- 3.03302 3.04239 3.05779 3.07903 3.09362 Alpha virt. eigenvalues -- 3.10076 3.14196 3.15016 3.19245 3.21166 Alpha virt. eigenvalues -- 3.27120 3.77098 3.80880 3.83319 3.85984 Alpha virt. eigenvalues -- 3.86347 3.91010 3.92574 3.95990 3.99142 Alpha virt. eigenvalues -- 4.01889 4.03279 4.06980 4.11057 4.13157 Alpha virt. eigenvalues -- 4.18205 4.22134 4.23438 4.26955 4.28681 Alpha virt. eigenvalues -- 4.29416 4.32098 4.33795 4.34164 4.35048 Alpha virt. eigenvalues -- 4.38562 4.42378 4.46033 4.50463 4.52022 Alpha virt. eigenvalues -- 4.54596 4.55601 4.58190 4.60448 4.62609 Alpha virt. eigenvalues -- 4.63819 4.66244 4.72404 4.93339 4.98084 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.272968 2 C 0.281738 3 C 0.110699 4 C 0.114136 5 C -0.185657 6 H 0.149844 7 H 0.138050 8 H 0.192676 9 H 0.170903 10 O -0.532262 11 O -0.506935 12 O -0.691339 13 H 0.448476 14 O -0.635812 15 H 0.408280 16 C 0.569719 17 O -0.448747 18 O -0.442468 19 C -0.228327 20 H 0.174090 21 H 0.168491 22 H 0.160358 23 C 0.062771 24 C 0.371071 25 C 0.038616 26 C 0.128198 27 C 0.038878 28 H 0.170966 29 H 0.148753 30 H 0.173277 31 H 0.163676 32 H 0.161087 33 O -0.510314 34 O -0.540500 35 O -0.658951 36 H 0.428782 37 O -0.629882 38 H 0.416737 39 C 0.643466 40 O -0.428067 41 O -0.470871 42 C -0.258712 43 H 0.190848 44 H 0.221631 45 H 0.158012 46 C 0.072614 47 C 0.364019 48 C 0.027910 49 C 0.111328 50 C 0.034903 51 H 0.178227 52 H 0.157912 53 H 0.162042 54 H 0.192413 55 H 0.144866 56 O -0.521173 57 O -0.603499 58 H 0.408801 59 O -0.638006 60 H 0.411173 61 O -0.638018 62 H 0.413316 63 C 0.633314 64 O -0.438200 65 O -0.493251 66 C -0.219889 67 H 0.178500 68 H 0.175734 69 H 0.176613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272968 2 C 0.452642 3 C 0.260543 4 C 0.252186 5 C 0.007019 10 O -0.532262 11 O -0.506935 12 O -0.242863 14 O -0.227532 16 C 0.569719 17 O -0.448747 18 O -0.442468 19 C 0.274612 23 C 0.233737 24 C 0.532157 25 C 0.187369 26 C 0.301476 27 C 0.202554 33 O -0.510314 34 O -0.540500 35 O -0.230169 37 O -0.213145 39 C 0.643466 40 O -0.428067 41 O -0.470871 42 C 0.311779 46 C 0.250841 47 C 0.508885 48 C 0.185822 49 C 0.273370 50 C 0.227316 56 O -0.521173 57 O -0.194698 59 O -0.226833 61 O -0.224703 63 C 0.633314 64 O -0.438200 65 O -0.493251 66 C 0.310958 Electronic spatial extent (au): = 20775.2670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.1008 Y= -4.2802 Z= -1.9950 Tot= 10.2530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.4959 YY= -235.6245 ZZ= -226.1073 XY= -14.6815 XZ= 25.7934 YZ= 13.1262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0867 YY= 1.7848 ZZ= 11.3019 XY= -14.6815 XZ= 25.7934 YZ= 13.1262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 663.9452 YYY= -76.8462 ZZZ= -36.6895 XYY= 10.8522 XXY= -52.7146 XXZ= -109.4633 XZZ= 49.4312 YZZ= -94.0246 YYZ= -11.7588 XYZ= -30.3618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18575.2301 YYYY= -4149.3874 ZZZZ= -3777.5004 XXXY= -1926.6661 XXXZ= 1289.2737 YYYX= -1040.3694 YYYZ= 94.9624 ZZZX= 8.3836 ZZZY= 82.9116 XXYY= -3837.6747 XXZZ= -3914.5466 YYZZ= -1468.7010 XXYZ= 44.1480 YYXZ= 73.4483 ZZXY= -477.8473 N-N= 5.346872376666D+03 E-N=-1.578009440377D+04 KE= 2.153506893309D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 26 18:12:55 2014, MaxMem= 1048576000 cpu: 5.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP35\FOpt\RB3LYP\6-31G(d)\C21H30O18\DMENDIVE\26-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster3_Geom5_AM1_BOMD_S0_MxP ts500_StpSz27500_Micro298_Seed1-0 input0475.dat, no previous checkpoin t file, 21/03/2014\\0,1\C,-4.8839788245,-0.3986970228,0.8913773647\C,- 3.2050173945,0.4359004386,-0.611961823\C,-3.3458158165,1.7825358833,0. 1064746307\C,-3.535205075,1.556097573,1.6085174747\C,-4.575222188,0.50 22190679,1.8344135203\H,-4.2629308963,2.2568322511,-0.2776817079\H,-2. 5652240872,1.2159908645,2.0125698853\H,-5.1032476342,0.4705285808,2.77 97284839\H,-3.1859928267,0.5575307471,-1.6953553252\O,-4.3126513182,-0 .4254733033,-0.3685114767\O,-1.997409778,-0.1555459929,-0.1646240801\O ,-2.2247918559,2.6226709363,-0.0646310685\H,-1.7794205104,2.3999023674 ,-0.9056079551\O,-3.9327529417,2.7530812096,2.2599969961\H,-3.26503816 08,3.4179271876,2.0208162229\C,-5.9717175039,-1.4115114372,1.140637520 3\O,-6.0942167682,-2.507900917,0.3632768201\O,-6.774965577,-1.23305541 18,2.0288963009\C,-5.0418354008,-3.0787552627,-0.4319258464\H,-4.06972 21907,-3.0107842174,0.0616979956\H,-5.3185047846,-4.1294099159,-0.5443 678834\H,-4.9966050795,-2.6023036694,-1.4136969094\C,-0.1004889442,-0. 4069224636,-1.6947906663\C,0.8443719057,-0.3097794648,0.5351438643\C,0 .5940704012,-1.8347006559,0.5310625967\C,-0.7862054081,-2.2006652954,- 0.0949596027\C,-1.3208787087,-1.0747363605,-1.0177650607\H,0.504012497 ,-1.2120174045,-2.1268458498\H,0.5611860717,-2.1652067431,1.5779287124 \H,-0.6004487367,-3.0962494491,-0.695142597\H,-2.0114052721,-1.4914879 518,-1.7604532452\H,0.1670739927,0.1590765785,1.2578005584\O,0.6591745 235,0.3041061792,-0.7267196112\O,2.139275717,0.0547235986,0.9913077666 \O,1.5916237146,-2.5458245972,-0.1917117835\H,2.3868234051,-2.59660278 92,0.377936885\O,-1.7485450444,-2.5419622618,0.8796931509\H,-2.1853626 311,-1.7064696158,1.1281176477\C,-0.483325926,0.6295824357,-2.76799865 12\O,-0.1050459511,0.4321615817,-4.0334105062\O,-1.1863182593,1.587821 8719,-2.5136925196\C,0.9865156665,-0.4396676957,-4.3951306599\H,1.1752 33426,-0.220999544,-5.4465117567\H,1.8739295427,-0.1989862608,-3.80704 76008\H,0.7047841405,-1.4924804278,-4.2928641949\C,3.8245920716,1.2381 820565,-0.3550006249\C,4.5714429141,1.4380165175,1.9597901209\C,5.2313 068448,0.073262892,1.6891463867\C,4.338346209,-0.8866771046,0.85575588 53\C,3.2476273326,-0.1160292495,0.0810857727\H,4.735902767,1.005658537 8,-0.9254171926\H,5.4419729954,-0.3978419003,2.6579413269\H,4.98926381 24,-1.3958665904,0.1388984126\H,2.935552741,-0.6727923616,-0.800049212 \H,3.6993669068,1.3119120623,2.6105667486\O,4.1562105733,2.0734269926, 0.7402353892\O,5.4397201093,2.2905315997,2.6200020126\H,6.2665612281,2 .2730576448,2.1039854548\O,6.4444308968,0.3819321516,0.9955650052\H,7. 0592835277,-0.3594875737,1.1029785337\O,3.7471295638,-1.917092227,1.64 82990406\H,3.0492897936,-1.4711094692,2.1632396541\C,2.9226585618,1.91 85671854,-1.4016577201\O,2.167243383,2.9823425908,-1.1357994278\O,2.94 22318026,1.4585216538,-2.5276247625\C,1.7983456326,3.4160054338,0.1908 082277\H,0.8282028957,3.8998793974,0.0640575283\H,1.7050591785,2.57316 26349,0.8729763902\H,2.5356387484,4.1246489037,0.5708920342\\Version=E S64L-G09RevD.01\HF=-2172.1661699\RMSD=6.100e-09\RMSF=5.982e-06\Dipole= 3.5805377,-1.6839511,-0.7849002\Quadrupole=-9.7296308,1.3269294,8.4027 015,-10.9153588,19.1767346,9.7590132\PG=C01 [X(C21H30O18)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Leave Link 9999 at Wed Mar 26 18:12:55 2014, MaxMem= 1048576000 cpu: 0.4 Job cpu time: 0 days 19 hours 24 minutes 0.3 seconds. File lengths (MBytes): RWF= 258 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 26 18:12:55 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Mar 26 18:12:55 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" ---------------------------------------------------------------------- GalacEster3_Geom5_AM1_BOMD_S0_MxPts500_StpSz27500_Micro298_Seed1-0 inp ut0475.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8839788245,-0.3986970228,0.8913773647 C,0,-3.2050173945,0.4359004386,-0.611961823 C,0,-3.3458158165,1.7825358833,0.1064746307 C,0,-3.535205075,1.556097573,1.6085174747 C,0,-4.575222188,0.5022190679,1.8344135203 H,0,-4.2629308963,2.2568322511,-0.2776817079 H,0,-2.5652240872,1.2159908645,2.0125698853 H,0,-5.1032476342,0.4705285808,2.7797284839 H,0,-3.1859928267,0.5575307471,-1.6953553252 O,0,-4.3126513182,-0.4254733033,-0.3685114767 O,0,-1.997409778,-0.1555459929,-0.1646240801 O,0,-2.2247918559,2.6226709363,-0.0646310685 H,0,-1.7794205104,2.3999023674,-0.9056079551 O,0,-3.9327529417,2.7530812096,2.2599969961 H,0,-3.2650381608,3.4179271876,2.0208162229 C,0,-5.9717175039,-1.4115114372,1.1406375203 O,0,-6.0942167682,-2.507900917,0.3632768201 O,0,-6.774965577,-1.2330554118,2.0288963009 C,0,-5.0418354008,-3.0787552627,-0.4319258464 H,0,-4.0697221907,-3.0107842174,0.0616979956 H,0,-5.3185047846,-4.1294099159,-0.5443678834 H,0,-4.9966050795,-2.6023036694,-1.4136969094 C,0,-0.1004889442,-0.4069224636,-1.6947906663 C,0,0.8443719057,-0.3097794648,0.5351438643 C,0,0.5940704012,-1.8347006559,0.5310625967 C,0,-0.7862054081,-2.2006652954,-0.0949596027 C,0,-1.3208787087,-1.0747363605,-1.0177650607 H,0,0.504012497,-1.2120174045,-2.1268458498 H,0,0.5611860717,-2.1652067431,1.5779287124 H,0,-0.6004487367,-3.0962494491,-0.695142597 H,0,-2.0114052721,-1.4914879518,-1.7604532452 H,0,0.1670739927,0.1590765785,1.2578005584 O,0,0.6591745235,0.3041061792,-0.7267196112 O,0,2.139275717,0.0547235986,0.9913077666 O,0,1.5916237146,-2.5458245972,-0.1917117835 H,0,2.3868234051,-2.5966027892,0.377936885 O,0,-1.7485450444,-2.5419622618,0.8796931509 H,0,-2.1853626311,-1.7064696158,1.1281176477 C,0,-0.483325926,0.6295824357,-2.7679986512 O,0,-0.1050459511,0.4321615817,-4.0334105062 O,0,-1.1863182593,1.5878218719,-2.5136925196 C,0,0.9865156665,-0.4396676957,-4.3951306599 H,0,1.175233426,-0.220999544,-5.4465117567 H,0,1.8739295427,-0.1989862608,-3.8070476008 H,0,0.7047841405,-1.4924804278,-4.2928641949 C,0,3.8245920716,1.2381820565,-0.3550006249 C,0,4.5714429141,1.4380165175,1.9597901209 C,0,5.2313068448,0.073262892,1.6891463867 C,0,4.338346209,-0.8866771046,0.8557558853 C,0,3.2476273326,-0.1160292495,0.0810857727 H,0,4.735902767,1.0056585378,-0.9254171926 H,0,5.4419729954,-0.3978419003,2.6579413269 H,0,4.9892638124,-1.3958665904,0.1388984126 H,0,2.935552741,-0.6727923616,-0.800049212 H,0,3.6993669068,1.3119120623,2.6105667486 O,0,4.1562105733,2.0734269926,0.7402353892 O,0,5.4397201093,2.2905315997,2.6200020126 H,0,6.2665612281,2.2730576448,2.1039854548 O,0,6.4444308968,0.3819321516,0.9955650052 H,0,7.0592835277,-0.3594875737,1.1029785337 O,0,3.7471295638,-1.917092227,1.6482990406 H,0,3.0492897936,-1.4711094692,2.1632396541 C,0,2.9226585618,1.9185671854,-1.4016577201 O,0,2.167243383,2.9823425908,-1.1357994278 O,0,2.9422318026,1.4585216538,-2.5276247625 C,0,1.7983456326,3.4160054338,0.1908082277 H,0,0.8282028957,3.8998793974,0.0640575283 H,0,1.7050591785,2.5731626349,0.8729763902 H,0,2.5356387484,4.1246489037,0.5708920342 Recover connectivity data from disk. NAtoms= 69 NQM= 69 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 IAtWgt= 16 1 12 16 16 12 1 1 1 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 0 0 0 1 1 1 AtZEff= -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 26 18:12:56 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3403 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3836 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.507 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5328 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4241 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4171 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5308 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1017 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4113 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4978 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1044 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4196 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4249 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9774 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9721 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3496 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2108 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4373 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0924 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0923 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0922 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5472 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0956 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4212 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5404 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5453 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0958 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4154 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4205 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5592 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0983 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4224 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5509 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.094 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4116 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0964 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4443 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9795 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.975 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3354 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2154 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4431 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.0903 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0915 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0946 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5352 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.1 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4167 calculate D2E/DX2 analytically ! ! R51 R(46,63) 1.5401 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5399 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0954 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4365 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.3844 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5535 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0977 calculate D2E/DX2 analytically ! ! R58 R(48,59) 1.4311 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5439 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.094 calculate D2E/DX2 analytically ! ! R61 R(49,61) 1.4281 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.088 calculate D2E/DX2 analytically ! ! R63 R(57,58) 0.9748 calculate D2E/DX2 analytically ! ! R64 R(59,60) 0.9692 calculate D2E/DX2 analytically ! ! R65 R(61,62) 0.9752 calculate D2E/DX2 analytically ! ! R66 R(63,64) 1.3315 calculate D2E/DX2 analytically ! ! R67 R(63,65) 1.2165 calculate D2E/DX2 analytically ! ! R68 R(64,66) 1.4436 calculate D2E/DX2 analytically ! ! R69 R(66,67) 1.0915 calculate D2E/DX2 analytically ! ! R70 R(66,68) 1.0883 calculate D2E/DX2 analytically ! ! R71 R(66,69) 1.091 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.9574 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 120.1098 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 115.8259 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 111.6736 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 112.3229 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 107.2771 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 104.5306 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 110.2023 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 110.8781 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.9575 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 106.9343 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 113.154 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 107.6291 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.7758 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 111.2656 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.754 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.2097 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 111.1141 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.754 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.2459 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 109.7375 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.7908 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 118.8205 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.3847 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 117.7174 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 119.0003 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 109.3051 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 105.7473 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 121.0795 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.0738 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 118.8213 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 125.0922 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 112.14 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 104.6869 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 110.7561 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.3769 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.0105 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.7283 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 106.8944 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 109.8468 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 113.5338 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.9591 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 110.9076 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 105.7109 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 108.8954 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 113.8556 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.6859 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 108.7527 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.997 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 107.1142 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 112.0903 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.4147 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 112.4013 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 106.593 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 107.4266 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 110.7871 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.9445 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 105.1954 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.5227 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 109.0525 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 110.5698 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 107.2555 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 110.9811 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 106.0069 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.5939 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 107.5662 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 111.3733 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.1353 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 117.4008 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 117.8286 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 107.4432 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 105.9134 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 119.3619 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 121.9054 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 118.5994 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 122.7589 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 104.5642 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 110.2874 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 111.2824 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.5486 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 109.1183 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 111.7778 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 105.7949 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 112.8559 calculate D2E/DX2 analytically ! ! A85 A(50,46,63) 111.2625 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 109.3656 calculate D2E/DX2 analytically ! ! A87 A(51,46,63) 103.0707 calculate D2E/DX2 analytically ! ! A88 A(56,46,63) 113.7037 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.0925 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 111.5114 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 111.1509 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 108.976 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 106.6716 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 108.2872 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 113.3044 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 107.9084 calculate D2E/DX2 analytically ! ! A97 A(47,48,59) 104.9084 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.5775 calculate D2E/DX2 analytically ! ! A99 A(49,48,59) 111.1333 calculate D2E/DX2 analytically ! ! A100 A(52,48,59) 110.9548 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 111.5191 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 107.2846 calculate D2E/DX2 analytically ! ! A103 A(48,49,61) 112.7118 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.8975 calculate D2E/DX2 analytically ! ! A105 A(50,49,61) 110.2517 calculate D2E/DX2 analytically ! ! A106 A(53,49,61) 105.9108 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 111.2919 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 106.5545 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 110.534 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 108.5009 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.2165 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 110.705 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 117.5941 calculate D2E/DX2 analytically ! ! A114 A(47,57,58) 105.5752 calculate D2E/DX2 analytically ! ! A115 A(48,59,60) 108.6068 calculate D2E/DX2 analytically ! ! A116 A(49,61,62) 105.0292 calculate D2E/DX2 analytically ! ! A117 A(46,63,64) 123.3328 calculate D2E/DX2 analytically ! ! A118 A(46,63,65) 116.907 calculate D2E/DX2 analytically ! ! A119 A(64,63,65) 119.7403 calculate D2E/DX2 analytically ! ! A120 A(63,64,66) 124.6422 calculate D2E/DX2 analytically ! ! A121 A(64,66,67) 104.6896 calculate D2E/DX2 analytically ! ! A122 A(64,66,68) 111.4238 calculate D2E/DX2 analytically ! ! A123 A(64,66,69) 110.0341 calculate D2E/DX2 analytically ! ! A124 A(67,66,68) 109.8721 calculate D2E/DX2 analytically ! ! A125 A(67,66,69) 110.6815 calculate D2E/DX2 analytically ! ! A126 A(68,66,69) 110.0349 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -1.7062 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) 177.5574 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) -177.7845 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) 1.4791 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) 8.9825 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) -174.7862 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) -164.3197 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) 17.5377 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) 19.2937 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) -158.8489 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 173.3162 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) 56.741 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -66.1167 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 56.2491 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -60.3261 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 176.8161 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -65.8351 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 177.5897 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) 54.732 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) -36.488 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -157.7432 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 83.5271 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -153.4359 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -31.6617 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 83.5831 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -47.3754 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 71.7799 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -168.3134 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 68.7635 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -172.0812 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) -52.1745 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -171.1356 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -51.9803 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 67.9263 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 26.6721 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 148.4711 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -93.7507 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) 22.2232 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) -157.0363 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -95.357 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 85.3835 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 144.2819 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -34.9777 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -54.191 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) -175.4275 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) 64.2013 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 102.7553 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -140.7388 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) -21.3741 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) 21.9768 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) -159.8579 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 36.6232 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 155.1084 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -86.6939 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 166.3231 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 50.7806 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -69.9922 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 47.055 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -68.4875 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 170.7397 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -71.0569 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 173.4006 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 52.6278 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 40.9875 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -76.3856 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 163.8421 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) -118.2741 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) 57.4699 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) 2.1028 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 177.8469 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 121.2495 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -63.0065 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 69.7282 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -47.035 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -169.1482 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -51.7988 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -168.562 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 69.3247 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -174.8475 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 68.3893 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -53.724 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 18.8977 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -102.7085 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 145.4646 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) 77.0444 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -164.6742 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) -49.6231 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 21.5206 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 139.8223 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -103.7294 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 138.7767 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -102.9216 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 13.5267 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -102.4291 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 15.8726 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 132.3209 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 77.1533 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -159.0867 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -43.0272 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -85.2036 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 33.5824 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 155.131 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 158.8132 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -82.4007 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 39.1479 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 41.1161 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 159.9021 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -78.5492 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 89.236 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -36.7603 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -155.5543 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 111.9656 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -129.9262 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) -9.581 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) -20.7891 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) 163.3257 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) -168.3048 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) -50.6189 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) 74.026 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) 172.4179 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 55.4898 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -65.2712 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 52.8664 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -64.0617 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) 175.1774 calculate D2E/DX2 analytically ! ! D126 D(63,46,50,34) -76.3424 calculate D2E/DX2 analytically ! ! D127 D(63,46,50,49) 166.7295 calculate D2E/DX2 analytically ! ! D128 D(63,46,50,54) 45.9685 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 30.6442 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -86.824 calculate D2E/DX2 analytically ! ! D131 D(63,46,56,47) 158.5862 calculate D2E/DX2 analytically ! ! D132 D(50,46,63,64) 107.6065 calculate D2E/DX2 analytically ! ! D133 D(50,46,63,65) -74.0239 calculate D2E/DX2 analytically ! ! D134 D(51,46,63,64) -139.4272 calculate D2E/DX2 analytically ! ! D135 D(51,46,63,65) 38.9424 calculate D2E/DX2 analytically ! ! D136 D(56,46,63,64) -21.1517 calculate D2E/DX2 analytically ! ! D137 D(56,46,63,65) 157.218 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 66.3537 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -53.8948 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,59) -172.2521 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -54.7337 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -174.9822 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,59) 66.6605 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -175.6726 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 64.0789 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,59) -54.2784 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) 28.012 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -93.7241 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 150.6087 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,58) 50.6786 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,58) 170.7036 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,58) -72.1373 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 20.1613 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 139.3247 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,61) -104.4769 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 140.0286 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -100.8079 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,61) 15.3905 calculate D2E/DX2 analytically ! ! D159 D(59,48,49,50) -97.6675 calculate D2E/DX2 analytically ! ! D160 D(59,48,49,53) 21.496 calculate D2E/DX2 analytically ! ! D161 D(59,48,49,61) 137.6944 calculate D2E/DX2 analytically ! ! D162 D(47,48,59,60) 157.8591 calculate D2E/DX2 analytically ! ! D163 D(49,48,59,60) -79.3328 calculate D2E/DX2 analytically ! ! D164 D(52,48,59,60) 41.5828 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -85.2043 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) 34.725 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 154.5607 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 156.5954 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -83.4753 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) 36.3604 calculate D2E/DX2 analytically ! ! D171 D(61,49,50,34) 40.8003 calculate D2E/DX2 analytically ! ! D172 D(61,49,50,46) 160.7295 calculate D2E/DX2 analytically ! ! D173 D(61,49,50,54) -79.4348 calculate D2E/DX2 analytically ! ! D174 D(48,49,61,62) 73.3912 calculate D2E/DX2 analytically ! ! D175 D(50,49,61,62) -51.9381 calculate D2E/DX2 analytically ! ! D176 D(53,49,61,62) -169.5929 calculate D2E/DX2 analytically ! ! D177 D(46,63,64,66) -17.7857 calculate D2E/DX2 analytically ! ! D178 D(65,63,64,66) 163.8887 calculate D2E/DX2 analytically ! ! D179 D(63,64,66,67) -150.2718 calculate D2E/DX2 analytically ! ! D180 D(63,64,66,68) -31.5634 calculate D2E/DX2 analytically ! ! D181 D(63,64,66,69) 90.7671 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Leave Link 103 at Wed Mar 26 18:12:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.883979 -0.398697 0.891377 2 6 0 -3.205017 0.435900 -0.611962 3 6 0 -3.345816 1.782536 0.106475 4 6 0 -3.535205 1.556098 1.608517 5 6 0 -4.575222 0.502219 1.834414 6 1 0 -4.262931 2.256832 -0.277682 7 1 0 -2.565224 1.215991 2.012570 8 1 0 -5.103248 0.470529 2.779728 9 1 0 -3.185993 0.557531 -1.695355 10 8 0 -4.312651 -0.425473 -0.368511 11 8 0 -1.997410 -0.155546 -0.164624 12 8 0 -2.224792 2.622671 -0.064631 13 1 0 -1.779421 2.399902 -0.905608 14 8 0 -3.932753 2.753081 2.259997 15 1 0 -3.265038 3.417927 2.020816 16 6 0 -5.971718 -1.411511 1.140638 17 8 0 -6.094217 -2.507901 0.363277 18 8 0 -6.774966 -1.233055 2.028896 19 6 0 -5.041835 -3.078755 -0.431926 20 1 0 -4.069722 -3.010784 0.061698 21 1 0 -5.318505 -4.129410 -0.544368 22 1 0 -4.996605 -2.602304 -1.413697 23 6 0 -0.100489 -0.406922 -1.694791 24 6 0 0.844372 -0.309779 0.535144 25 6 0 0.594070 -1.834701 0.531063 26 6 0 -0.786205 -2.200665 -0.094960 27 6 0 -1.320879 -1.074736 -1.017765 28 1 0 0.504012 -1.212017 -2.126846 29 1 0 0.561186 -2.165207 1.577929 30 1 0 -0.600449 -3.096249 -0.695143 31 1 0 -2.011405 -1.491488 -1.760453 32 1 0 0.167074 0.159077 1.257801 33 8 0 0.659175 0.304106 -0.726720 34 8 0 2.139276 0.054724 0.991308 35 8 0 1.591624 -2.545825 -0.191712 36 1 0 2.386823 -2.596603 0.377937 37 8 0 -1.748545 -2.541962 0.879693 38 1 0 -2.185363 -1.706470 1.128118 39 6 0 -0.483326 0.629582 -2.767999 40 8 0 -0.105046 0.432162 -4.033411 41 8 0 -1.186318 1.587822 -2.513693 42 6 0 0.986516 -0.439668 -4.395131 43 1 0 1.175233 -0.221000 -5.446512 44 1 0 1.873930 -0.198986 -3.807048 45 1 0 0.704784 -1.492480 -4.292864 46 6 0 3.824592 1.238182 -0.355001 47 6 0 4.571443 1.438017 1.959790 48 6 0 5.231307 0.073263 1.689146 49 6 0 4.338346 -0.886677 0.855756 50 6 0 3.247627 -0.116029 0.081086 51 1 0 4.735903 1.005659 -0.925417 52 1 0 5.441973 -0.397842 2.657941 53 1 0 4.989264 -1.395867 0.138898 54 1 0 2.935553 -0.672792 -0.800049 55 1 0 3.699367 1.311912 2.610567 56 8 0 4.156211 2.073427 0.740235 57 8 0 5.439720 2.290532 2.620002 58 1 0 6.266561 2.273058 2.103985 59 8 0 6.444431 0.381932 0.995565 60 1 0 7.059284 -0.359488 1.102979 61 8 0 3.747130 -1.917092 1.648299 62 1 0 3.049290 -1.471109 2.163240 63 6 0 2.922659 1.918567 -1.401658 64 8 0 2.167243 2.982343 -1.135799 65 8 0 2.942232 1.458522 -2.527625 66 6 0 1.798346 3.416005 0.190808 67 1 0 0.828203 3.899879 0.064058 68 1 0 1.705059 2.573163 0.872976 69 1 0 2.535639 4.124649 0.570892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1626378 0.0555855 0.0550919 Leave Link 202 at Wed Mar 26 18:12:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5346.8723766662 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Mar 26 18:12:56 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 9.33D-04 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 602 602 609 615 616 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 18:12:59 2014, MaxMem= 1048576000 cpu: 25.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 18:12:59 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom7-195759/Gau-23851.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 18:13:02 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16616992342 DIIS: error= 1.98D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16616992342 IErMin= 1 ErrMin= 1.98D-08 ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=2.62D-07 OVMax= 5.90D-07 SCF Done: E(RB3LYP) = -2172.16616992 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0087 KE= 2.153506904202D+03 PE=-1.578009441467D+04 EE= 6.107548963875D+03 Leave Link 502 at Wed Mar 26 18:13:41 2014, MaxMem= 1048576000 cpu: 311.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 645 NBasis= 645 NAE= 150 NBE= 150 NFC= 0 NFV= 0 NROrb= 645 NOA= 150 NOB= 150 NVA= 495 NVB= 495 Leave Link 801 at Wed Mar 26 18:13:41 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 69. Will process 70 centers per pass. Leave Link 1101 at Wed Mar 26 18:13:44 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 26 18:13:44 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 69. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575344. G2DrvN: will do 70 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 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. Leave Link 1110 at Wed Mar 26 18:29:59 2014, MaxMem= 1048576000 cpu: 7780.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574661 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 210 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 210 vectors produced by pass 0 Test12= 7.42D-14 1.00D-09 XBig12= 1.84D+02 4.17D+00. AX will form 72 AO Fock derivatives at one time. 207 vectors produced by pass 1 Test12= 7.42D-14 1.00D-09 XBig12= 3.90D+01 9.13D-01. 207 vectors produced by pass 2 Test12= 7.42D-14 1.00D-09 XBig12= 3.29D-01 4.53D-02. 207 vectors produced by pass 3 Test12= 7.42D-14 1.00D-09 XBig12= 1.69D-03 3.31D-03. 207 vectors produced by pass 4 Test12= 7.42D-14 1.00D-09 XBig12= 3.02D-06 9.06D-05. 181 vectors produced by pass 5 Test12= 7.42D-14 1.00D-09 XBig12= 2.81D-09 2.84D-06. 11 vectors produced by pass 6 Test12= 7.42D-14 1.00D-09 XBig12= 2.34D-12 7.15D-08. 3 vectors produced by pass 7 Test12= 7.42D-14 1.00D-09 XBig12= 2.20D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1233 with 210 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.24 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. Leave Link 1002 at Wed Mar 26 19:18:05 2014, MaxMem= 1048576000 cpu: 23038.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21800 -19.20176 -19.20138 -19.20082 -19.19763 Alpha occ. eigenvalues -- -19.19567 -19.19533 -19.19125 -19.18514 -19.17241 Alpha occ. eigenvalues -- -19.17228 -19.17196 -19.16732 -19.16644 -19.14654 Alpha occ. eigenvalues -- -19.14403 -19.13824 -19.12754 -10.35073 -10.32743 Alpha occ. eigenvalues -- -10.31974 -10.31921 -10.31622 -10.30587 -10.28893 Alpha occ. eigenvalues -- -10.28664 -10.27700 -10.27490 -10.27075 -10.27071 Alpha occ. eigenvalues -- -10.27027 -10.26770 -10.26508 -10.26199 -10.24754 Alpha occ. eigenvalues -- -10.24725 -10.23954 -10.23921 -10.19934 -1.13110 Alpha occ. eigenvalues -- -1.11861 -1.11312 -1.10371 -1.09249 -1.09073 Alpha occ. eigenvalues -- -1.07330 -1.06489 -1.05528 -1.04962 -1.04529 Alpha occ. eigenvalues -- -1.04186 -1.03788 -1.03187 -1.02212 -1.02020 Alpha occ. eigenvalues -- -1.01072 -1.01019 -0.83099 -0.82438 -0.80733 Alpha occ. eigenvalues -- -0.78864 -0.77985 -0.77777 -0.75153 -0.73048 Alpha occ. eigenvalues -- -0.72686 -0.70531 -0.70018 -0.69016 -0.67162 Alpha occ. eigenvalues -- -0.66295 -0.65886 -0.62657 -0.61257 -0.59931 Alpha occ. eigenvalues -- -0.59154 -0.58818 -0.57497 -0.56990 -0.56633 Alpha occ. eigenvalues -- -0.55671 -0.55455 -0.54884 -0.54346 -0.54217 Alpha occ. eigenvalues -- -0.53335 -0.52816 -0.52486 -0.51967 -0.51785 Alpha occ. eigenvalues -- -0.51573 -0.50441 -0.49918 -0.49902 -0.49376 Alpha occ. eigenvalues -- -0.49142 -0.48033 -0.47776 -0.47520 -0.46793 Alpha occ. eigenvalues -- -0.46759 -0.46401 -0.45549 -0.45304 -0.45077 Alpha occ. eigenvalues -- -0.44882 -0.44574 -0.43661 -0.43039 -0.42691 Alpha occ. eigenvalues -- -0.42413 -0.42235 -0.41625 -0.41224 -0.40754 Alpha occ. eigenvalues -- -0.40572 -0.40117 -0.39518 -0.39241 -0.39023 Alpha occ. eigenvalues -- -0.38412 -0.37975 -0.37395 -0.37106 -0.36594 Alpha occ. eigenvalues -- -0.36168 -0.35821 -0.35407 -0.35261 -0.34323 Alpha occ. eigenvalues -- -0.33942 -0.33186 -0.32947 -0.32676 -0.32482 Alpha occ. eigenvalues -- -0.32188 -0.31222 -0.30956 -0.30581 -0.29900 Alpha occ. eigenvalues -- -0.29684 -0.29352 -0.29038 -0.28401 -0.28167 Alpha occ. eigenvalues -- -0.27164 -0.27114 -0.26987 -0.26565 -0.24235 Alpha virt. eigenvalues -- -0.04088 -0.03787 -0.00536 0.02517 0.03135 Alpha virt. eigenvalues -- 0.04303 0.05843 0.06558 0.07338 0.07500 Alpha virt. eigenvalues -- 0.08258 0.08543 0.09337 0.09358 0.09719 Alpha virt. eigenvalues -- 0.09904 0.10582 0.11313 0.11535 0.11694 Alpha virt. eigenvalues -- 0.12008 0.12246 0.12505 0.13263 0.13360 Alpha virt. eigenvalues -- 0.13721 0.14080 0.14120 0.14331 0.14746 Alpha virt. eigenvalues -- 0.14910 0.15375 0.15555 0.16027 0.16240 Alpha virt. eigenvalues -- 0.16543 0.16717 0.16959 0.17211 0.17525 Alpha virt. eigenvalues -- 0.18097 0.18328 0.18595 0.19018 0.19691 Alpha virt. eigenvalues -- 0.20159 0.20271 0.20688 0.21359 0.21803 Alpha virt. eigenvalues -- 0.22296 0.22444 0.22687 0.23140 0.24090 Alpha virt. eigenvalues -- 0.24340 0.24765 0.25833 0.27025 0.28034 Alpha virt. eigenvalues -- 0.28758 0.29119 0.29821 0.30005 0.31002 Alpha virt. eigenvalues -- 0.31627 0.32614 0.33317 0.36011 0.36351 Alpha virt. eigenvalues -- 0.37715 0.38991 0.40112 0.41088 0.43077 Alpha virt. eigenvalues -- 0.44732 0.46708 0.47813 0.48047 0.49473 Alpha virt. eigenvalues -- 0.49693 0.50035 0.50332 0.50851 0.51768 Alpha virt. eigenvalues -- 0.52102 0.52741 0.52897 0.53299 0.54173 Alpha virt. eigenvalues -- 0.54381 0.54584 0.55207 0.55546 0.55848 Alpha virt. eigenvalues -- 0.56151 0.56422 0.57036 0.57287 0.57872 Alpha virt. eigenvalues -- 0.58548 0.58864 0.59532 0.59960 0.60328 Alpha virt. eigenvalues -- 0.60363 0.61358 0.62301 0.62922 0.63967 Alpha virt. eigenvalues -- 0.64796 0.65588 0.65999 0.66054 0.66771 Alpha virt. eigenvalues -- 0.67332 0.67717 0.67889 0.68771 0.69730 Alpha virt. eigenvalues -- 0.70080 0.70880 0.71393 0.71646 0.71984 Alpha virt. eigenvalues -- 0.72888 0.73147 0.73642 0.73900 0.74367 Alpha virt. eigenvalues -- 0.75669 0.76067 0.76720 0.77237 0.77678 Alpha virt. eigenvalues -- 0.78096 0.78557 0.79261 0.79461 0.79794 Alpha virt. eigenvalues -- 0.81323 0.81627 0.82096 0.82249 0.82893 Alpha virt. eigenvalues -- 0.83242 0.83936 0.84178 0.84356 0.84768 Alpha virt. eigenvalues -- 0.84958 0.85579 0.85662 0.85942 0.86162 Alpha virt. eigenvalues -- 0.86488 0.87387 0.87701 0.88076 0.88756 Alpha virt. eigenvalues -- 0.89058 0.90021 0.90799 0.90926 0.91535 Alpha virt. eigenvalues -- 0.91926 0.92775 0.93421 0.93541 0.94138 Alpha virt. eigenvalues -- 0.94409 0.94942 0.95932 0.96588 0.97751 Alpha virt. eigenvalues -- 0.98088 0.98639 0.98888 1.00300 1.00473 Alpha virt. eigenvalues -- 1.00985 1.01630 1.02076 1.02530 1.02827 Alpha virt. eigenvalues -- 1.03978 1.04735 1.04916 1.05849 1.06169 Alpha virt. eigenvalues -- 1.06757 1.07265 1.07490 1.07927 1.08510 Alpha virt. eigenvalues -- 1.08694 1.08994 1.09669 1.09898 1.10546 Alpha virt. eigenvalues -- 1.11199 1.11947 1.12330 1.13292 1.14360 Alpha virt. eigenvalues -- 1.15206 1.15363 1.16459 1.17814 1.18576 Alpha virt. eigenvalues -- 1.19048 1.19436 1.19970 1.21705 1.22590 Alpha virt. eigenvalues -- 1.24020 1.24385 1.24726 1.25236 1.26148 Alpha virt. eigenvalues -- 1.27472 1.28101 1.29146 1.30593 1.31397 Alpha virt. eigenvalues -- 1.31884 1.32662 1.33624 1.34345 1.34847 Alpha virt. eigenvalues -- 1.35309 1.35865 1.37032 1.37625 1.38431 Alpha virt. eigenvalues -- 1.38975 1.39779 1.40486 1.41021 1.41682 Alpha virt. eigenvalues -- 1.42076 1.42781 1.43720 1.44367 1.44996 Alpha virt. eigenvalues -- 1.46110 1.46562 1.48158 1.49038 1.49876 Alpha virt. eigenvalues -- 1.50063 1.50655 1.51761 1.52614 1.53923 Alpha virt. eigenvalues -- 1.54689 1.55405 1.55928 1.56353 1.57504 Alpha virt. eigenvalues -- 1.58718 1.59722 1.59928 1.60862 1.61216 Alpha virt. eigenvalues -- 1.61698 1.62379 1.63243 1.63872 1.64542 Alpha virt. eigenvalues -- 1.65099 1.66275 1.66934 1.67583 1.67821 Alpha virt. eigenvalues -- 1.68202 1.68704 1.69545 1.70043 1.70141 Alpha virt. eigenvalues -- 1.70810 1.71852 1.72351 1.72645 1.73650 Alpha virt. eigenvalues -- 1.74060 1.74584 1.76224 1.76348 1.76725 Alpha virt. eigenvalues -- 1.77036 1.77712 1.78254 1.78867 1.80376 Alpha virt. eigenvalues -- 1.80960 1.81061 1.81490 1.82272 1.82793 Alpha virt. eigenvalues -- 1.83018 1.83719 1.84569 1.84837 1.85309 Alpha virt. eigenvalues -- 1.85900 1.87015 1.87456 1.88234 1.88514 Alpha virt. eigenvalues -- 1.88669 1.89640 1.90356 1.91192 1.91896 Alpha virt. eigenvalues -- 1.92936 1.93952 1.94252 1.95013 1.95644 Alpha virt. eigenvalues -- 1.95726 1.96316 1.96650 1.96904 1.97287 Alpha virt. eigenvalues -- 1.98111 1.99033 1.99631 2.00153 2.00751 Alpha virt. eigenvalues -- 2.01666 2.02209 2.02557 2.02699 2.03552 Alpha virt. eigenvalues -- 2.04090 2.04246 2.04716 2.06458 2.06928 Alpha virt. eigenvalues -- 2.08497 2.08711 2.10158 2.10456 2.10928 Alpha virt. eigenvalues -- 2.11343 2.12339 2.13089 2.13651 2.13725 Alpha virt. eigenvalues -- 2.15012 2.16136 2.16312 2.16709 2.17637 Alpha virt. eigenvalues -- 2.17750 2.18478 2.19049 2.19479 2.21101 Alpha virt. eigenvalues -- 2.21748 2.22550 2.23185 2.23866 2.24209 Alpha virt. eigenvalues -- 2.24803 2.26200 2.26655 2.27723 2.28642 Alpha virt. eigenvalues -- 2.29231 2.29760 2.30274 2.30741 2.30870 Alpha virt. eigenvalues -- 2.32107 2.33204 2.33849 2.35217 2.36597 Alpha virt. eigenvalues -- 2.38478 2.39046 2.39693 2.40424 2.40953 Alpha virt. eigenvalues -- 2.41573 2.43053 2.43260 2.45338 2.45831 Alpha virt. eigenvalues -- 2.46979 2.47669 2.48713 2.49762 2.51103 Alpha virt. eigenvalues -- 2.51928 2.52096 2.53535 2.53777 2.54743 Alpha virt. eigenvalues -- 2.55702 2.55996 2.56921 2.57544 2.58570 Alpha virt. eigenvalues -- 2.59282 2.60361 2.60869 2.62107 2.63182 Alpha virt. eigenvalues -- 2.64691 2.65505 2.65903 2.66355 2.67014 Alpha virt. eigenvalues -- 2.67186 2.67931 2.68987 2.69407 2.71623 Alpha virt. eigenvalues -- 2.71982 2.72290 2.75845 2.76188 2.77778 Alpha virt. eigenvalues -- 2.78764 2.79870 2.82560 2.83158 2.84032 Alpha virt. eigenvalues -- 2.86673 2.87788 2.89288 2.89768 2.90726 Alpha virt. eigenvalues -- 2.91909 2.93373 2.95157 2.95683 2.95936 Alpha virt. eigenvalues -- 2.96577 2.97941 2.98809 2.99186 3.01135 Alpha virt. eigenvalues -- 3.03302 3.04239 3.05779 3.07903 3.09362 Alpha virt. eigenvalues -- 3.10076 3.14196 3.15016 3.19245 3.21166 Alpha virt. eigenvalues -- 3.27120 3.77098 3.80880 3.83319 3.85984 Alpha virt. eigenvalues -- 3.86347 3.91010 3.92574 3.95990 3.99142 Alpha virt. eigenvalues -- 4.01889 4.03279 4.06980 4.11057 4.13157 Alpha virt. eigenvalues -- 4.18205 4.22134 4.23438 4.26955 4.28681 Alpha virt. eigenvalues -- 4.29416 4.32098 4.33795 4.34164 4.35048 Alpha virt. eigenvalues -- 4.38562 4.42378 4.46033 4.50463 4.52022 Alpha virt. eigenvalues -- 4.54596 4.55601 4.58190 4.60448 4.62609 Alpha virt. eigenvalues -- 4.63819 4.66244 4.72404 4.93339 4.98084 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.272965 2 C 0.281738 3 C 0.110699 4 C 0.114136 5 C -0.185654 6 H 0.149845 7 H 0.138050 8 H 0.192676 9 H 0.170904 10 O -0.532262 11 O -0.506936 12 O -0.691338 13 H 0.448476 14 O -0.635812 15 H 0.408280 16 C 0.569718 17 O -0.448747 18 O -0.442468 19 C -0.228327 20 H 0.174090 21 H 0.168491 22 H 0.160358 23 C 0.062771 24 C 0.371071 25 C 0.038616 26 C 0.128197 27 C 0.038878 28 H 0.170966 29 H 0.148753 30 H 0.173278 31 H 0.163676 32 H 0.161087 33 O -0.510314 34 O -0.540500 35 O -0.658951 36 H 0.428782 37 O -0.629882 38 H 0.416737 39 C 0.643466 40 O -0.428067 41 O -0.470870 42 C -0.258712 43 H 0.190848 44 H 0.221631 45 H 0.158012 46 C 0.072614 47 C 0.364018 48 C 0.027910 49 C 0.111327 50 C 0.034904 51 H 0.178227 52 H 0.157912 53 H 0.162043 54 H 0.192413 55 H 0.144867 56 O -0.521173 57 O -0.603499 58 H 0.408801 59 O -0.638006 60 H 0.411173 61 O -0.638017 62 H 0.413315 63 C 0.633315 64 O -0.438200 65 O -0.493252 66 C -0.219889 67 H 0.178500 68 H 0.175734 69 H 0.176613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272965 2 C 0.452642 3 C 0.260543 4 C 0.252186 5 C 0.007021 10 O -0.532262 11 O -0.506936 12 O -0.242863 14 O -0.227533 16 C 0.569718 17 O -0.448747 18 O -0.442468 19 C 0.274612 23 C 0.233737 24 C 0.532158 25 C 0.187369 26 C 0.301475 27 C 0.202554 33 O -0.510314 34 O -0.540500 35 O -0.230169 37 O -0.213145 39 C 0.643466 40 O -0.428067 41 O -0.470870 42 C 0.311779 46 C 0.250841 47 C 0.508885 48 C 0.185822 49 C 0.273369 50 C 0.227317 56 O -0.521173 57 O -0.194698 59 O -0.226833 61 O -0.224702 63 C 0.633315 64 O -0.438200 65 O -0.493252 66 C 0.310958 APT charges: 1 1 C 0.246793 2 C 0.920191 3 C 0.362234 4 C 0.518638 5 C -0.119367 6 H -0.067565 7 H -0.102387 8 H 0.082410 9 H -0.027222 10 O -0.819997 11 O -0.857452 12 O -0.693171 13 H 0.412422 14 O -0.604023 15 H 0.270311 16 C 1.296386 17 O -0.827868 18 O -0.778203 19 C 0.481328 20 H 0.011943 21 H -0.028751 22 H -0.021429 23 C 0.302060 24 C 0.912098 25 C 0.289343 26 C 0.448650 27 C 0.429109 28 H -0.023451 29 H -0.040062 30 H -0.020192 31 H -0.039335 32 H -0.053575 33 O -0.711833 34 O -0.860439 35 O -0.673389 36 H 0.372673 37 O -0.640389 38 H 0.293373 39 C 1.165392 40 O -0.829188 41 O -0.809619 42 C 0.455624 43 H 0.006026 44 H 0.045879 45 H -0.035512 46 C 0.324812 47 C 0.929577 48 C 0.337827 49 C 0.393158 50 C 0.363944 51 H -0.022100 52 H -0.053099 53 H -0.036099 54 H 0.023752 55 H -0.049278 56 O -0.774670 57 O -0.675045 58 H 0.304981 59 O -0.595148 60 H 0.262007 61 O -0.670716 62 H 0.299046 63 C 1.113693 64 O -0.753908 65 O -0.807622 66 C 0.452560 67 H -0.000082 68 H 0.004777 69 H -0.010837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.246793 2 C 0.892969 3 C 0.294669 4 C 0.416252 5 C -0.036957 10 O -0.819997 11 O -0.857452 12 O -0.280749 14 O -0.333711 16 C 1.296386 17 O -0.827868 18 O -0.778203 19 C 0.443091 23 C 0.278610 24 C 0.858523 25 C 0.249281 26 C 0.428458 27 C 0.389774 33 O -0.711833 34 O -0.860439 35 O -0.300716 37 O -0.347016 39 C 1.165392 40 O -0.829188 41 O -0.809619 42 C 0.472018 46 C 0.302711 47 C 0.880299 48 C 0.284728 49 C 0.357059 50 C 0.387696 56 O -0.774670 57 O -0.370064 59 O -0.333141 61 O -0.371670 63 C 1.113693 64 O -0.753908 65 O -0.807622 66 C 0.446418 Electronic spatial extent (au): = 20775.2669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.1008 Y= -4.2802 Z= -1.9950 Tot= 10.2530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.4959 YY= -235.6244 ZZ= -226.1073 XY= -14.6816 XZ= 25.7933 YZ= 13.1262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0867 YY= 1.7848 ZZ= 11.3019 XY= -14.6816 XZ= 25.7933 YZ= 13.1262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 663.9448 YYY= -76.8462 ZZZ= -36.6892 XYY= 10.8522 XXY= -52.7145 XXZ= -109.4631 XZZ= 49.4309 YZZ= -94.0246 YYZ= -11.7589 XYZ= -30.3618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18575.2256 YYYY= -4149.3870 ZZZZ= -3777.5011 XXXY= -1926.6671 XXXZ= 1289.2718 YYYX= -1040.3694 YYYZ= 94.9623 ZZZX= 8.3836 ZZZY= 82.9117 XXYY= -3837.6739 XXZZ= -3914.5455 YYZZ= -1468.7008 XXYZ= 44.1479 YYXZ= 73.4484 ZZXY= -477.8475 N-N= 5.346872376666D+03 E-N=-1.578009444285D+04 KE= 2.153506904202D+03 Exact polarizability: 299.407 9.931 251.857 -12.252 20.581 253.467 Approx polarizability: 376.242 0.146 377.597 -25.590 45.597 399.790 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 26 19:18:06 2014, MaxMem= 1048576000 cpu: 5.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 19:18:07 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 19:18:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 26 19:27:42 2014, MaxMem= 1048576000 cpu: 4592.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.58053581D+00-1.68394346D+00-7.84899785D-01 Polarizability= 2.99406732D+02 9.93066493D+00 2.51856778D+02 -1.22516025D+01 2.05814911D+01 2.53466754D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.3626 -0.0008 -0.0005 0.0007 1.0853 4.3470 Low frequencies --- 12.5128 16.7027 20.8540 Diagonal vibrational polarizability: 287.3523419 207.4029068 191.7269285 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 -- 11.7357 16.6581 20.6713 Red. masses -- 7.3814 7.8678 6.4656 Frc consts -- 0.0006 0.0013 0.0016 IR Inten -- 0.3703 0.0342 1.7703 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.06 -0.01 0.06 -0.03 0.05 -0.01 0.04 2 6 -0.01 -0.03 -0.02 0.07 0.00 0.02 0.01 0.02 0.02 3 6 0.03 -0.01 -0.06 0.15 -0.01 0.06 0.04 0.00 0.06 4 6 0.09 0.04 -0.04 0.10 -0.04 0.05 0.08 -0.04 0.06 5 6 0.09 0.05 0.03 0.03 0.02 0.00 0.08 -0.04 0.06 6 1 0.02 -0.01 -0.03 0.19 0.06 0.05 0.03 0.02 0.10 7 1 0.10 0.05 -0.07 0.07 -0.11 0.06 0.09 -0.06 0.02 8 1 0.13 0.07 0.05 0.00 0.03 -0.01 0.11 -0.07 0.07 9 1 -0.04 -0.06 -0.03 0.10 0.02 0.03 -0.01 0.05 0.02 10 8 -0.01 -0.01 0.04 0.02 0.06 -0.02 0.01 0.03 0.02 11 8 0.00 -0.03 -0.05 0.03 -0.09 0.03 0.01 0.00 -0.01 12 8 0.03 -0.02 -0.12 0.21 -0.09 0.11 0.04 0.00 0.06 13 1 -0.02 -0.03 -0.15 0.17 -0.04 0.07 0.02 0.01 0.04 14 8 0.12 0.06 -0.06 0.16 -0.03 0.07 0.10 -0.06 0.11 15 1 0.11 0.05 -0.11 0.21 -0.07 0.10 0.11 -0.06 0.12 16 6 0.05 0.04 0.14 -0.07 0.12 -0.08 0.05 -0.01 0.04 17 8 0.00 0.03 0.16 -0.08 0.12 -0.08 0.00 0.02 0.00 18 8 0.11 0.05 0.19 -0.10 0.15 -0.12 0.09 -0.04 0.08 19 6 -0.07 0.01 0.09 -0.07 0.08 -0.04 -0.04 0.04 -0.07 20 1 -0.03 0.00 0.03 -0.08 0.05 -0.01 -0.02 0.00 -0.10 21 1 -0.09 0.01 0.11 -0.10 0.09 -0.05 -0.07 0.06 -0.12 22 1 -0.12 0.01 0.09 -0.01 0.08 -0.04 -0.07 0.09 -0.05 23 6 -0.02 -0.05 -0.08 0.03 -0.04 0.02 -0.01 0.02 -0.05 24 6 -0.02 -0.03 -0.08 0.00 -0.06 0.02 -0.02 0.01 -0.04 25 6 -0.01 -0.03 -0.08 0.02 -0.06 0.00 -0.02 0.00 -0.04 26 6 -0.01 -0.03 -0.06 0.04 -0.08 -0.02 0.00 0.00 -0.07 27 6 -0.02 -0.03 -0.06 0.03 -0.06 0.00 0.00 0.01 -0.04 28 1 -0.03 -0.06 -0.07 0.05 -0.03 0.02 -0.02 0.02 -0.07 29 1 0.00 -0.03 -0.08 0.02 -0.08 0.00 -0.05 0.02 -0.03 30 1 -0.02 -0.03 -0.06 0.06 -0.06 -0.04 0.02 0.02 -0.09 31 1 -0.03 -0.03 -0.05 0.03 -0.05 -0.01 -0.02 0.03 -0.04 32 1 -0.05 -0.03 -0.10 0.00 -0.08 0.03 -0.03 0.01 -0.06 33 8 0.00 -0.05 -0.09 -0.01 -0.04 0.04 0.01 0.00 -0.05 34 8 -0.04 -0.01 -0.05 0.00 -0.05 0.02 -0.03 0.01 -0.02 35 8 0.00 -0.01 -0.09 0.05 -0.04 0.00 0.00 -0.01 0.00 36 1 0.00 -0.01 -0.09 0.05 -0.01 0.00 -0.02 0.00 0.03 37 8 0.00 -0.03 -0.05 0.03 -0.12 -0.05 -0.01 -0.05 -0.10 38 1 0.01 -0.03 -0.05 0.03 -0.13 -0.02 -0.01 -0.06 -0.05 39 6 -0.01 -0.06 -0.09 0.03 -0.04 0.02 -0.02 0.04 -0.02 40 8 0.11 -0.01 -0.06 -0.02 -0.07 0.01 -0.06 0.06 -0.04 41 8 -0.09 -0.11 -0.13 0.07 -0.01 0.03 0.00 0.05 0.02 42 6 0.19 0.05 0.01 -0.04 -0.09 -0.01 -0.09 0.05 -0.08 43 1 0.26 0.08 0.03 -0.07 -0.11 -0.02 -0.11 0.06 -0.08 44 1 0.13 0.08 0.09 -0.02 -0.08 -0.04 -0.07 0.02 -0.10 45 1 0.23 0.03 -0.04 -0.04 -0.08 0.02 -0.10 0.05 -0.10 46 6 -0.02 0.04 0.04 -0.07 0.03 0.00 0.02 -0.04 -0.01 47 6 -0.07 -0.03 0.06 -0.04 0.05 -0.01 -0.11 0.06 0.02 48 6 -0.05 -0.01 0.03 0.01 0.08 -0.03 -0.09 0.04 0.12 49 6 -0.03 0.01 -0.02 0.04 0.05 -0.02 -0.03 0.01 0.09 50 6 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.02 0.02 51 1 -0.01 0.08 0.05 -0.07 0.07 -0.02 0.04 -0.06 0.04 52 1 -0.06 -0.04 0.02 0.05 0.08 -0.04 -0.16 0.08 0.15 53 1 -0.01 0.03 -0.02 0.05 0.08 -0.03 0.01 0.01 0.13 54 1 0.01 0.04 -0.05 0.00 0.00 0.00 0.03 -0.05 0.03 55 1 -0.08 -0.06 0.04 -0.03 0.01 0.00 -0.15 0.08 -0.03 56 8 -0.06 0.01 0.08 -0.09 0.04 0.00 -0.03 0.01 -0.03 57 8 -0.09 -0.04 0.11 -0.07 0.08 -0.02 -0.15 0.08 0.04 58 1 -0.08 -0.01 0.12 -0.08 0.12 -0.04 -0.11 0.05 0.10 59 8 -0.04 0.03 0.06 -0.02 0.14 -0.05 -0.04 0.02 0.20 60 1 -0.03 0.03 0.05 0.02 0.16 -0.07 -0.05 0.02 0.27 61 8 -0.03 -0.02 -0.06 0.09 0.02 -0.02 -0.06 0.02 0.08 62 1 -0.05 -0.04 -0.06 0.08 -0.01 -0.01 -0.08 0.02 0.05 63 6 -0.01 0.07 0.05 -0.12 0.00 0.02 0.06 -0.08 -0.08 64 8 -0.06 0.03 0.09 -0.15 -0.03 0.04 0.06 -0.06 -0.16 65 8 0.04 0.14 0.02 -0.12 0.01 0.02 0.11 -0.14 -0.05 66 6 -0.10 -0.05 0.10 -0.16 -0.06 0.05 0.01 0.01 -0.20 67 1 -0.13 -0.10 0.11 -0.19 -0.12 0.07 0.03 0.02 -0.26 68 1 -0.06 -0.08 0.07 -0.09 -0.07 0.05 -0.03 0.04 -0.17 69 1 -0.15 -0.02 0.14 -0.20 -0.01 0.04 0.01 0.01 -0.20 4 5 6 A A A Frequencies -- 35.2323 43.7110 53.8081 Red. masses -- 7.0851 6.3213 5.3662 Frc consts -- 0.0052 0.0071 0.0092 IR Inten -- 0.9853 0.4065 1.2982 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 0.01 0.02 0.00 -0.03 0.00 0.02 2 6 0.01 0.06 -0.05 0.02 0.03 0.00 0.00 -0.02 0.03 3 6 0.00 0.05 -0.04 -0.02 0.04 -0.03 -0.03 -0.01 0.00 4 6 0.05 0.03 -0.04 -0.04 0.07 -0.02 -0.07 0.04 0.00 5 6 0.11 -0.02 -0.01 -0.02 0.05 -0.02 -0.07 0.04 0.00 6 1 -0.02 0.03 -0.01 -0.03 0.01 -0.05 -0.03 -0.03 -0.04 7 1 0.08 0.08 -0.07 -0.04 0.11 0.00 -0.08 0.06 0.04 8 1 0.18 -0.08 0.03 -0.03 0.06 -0.02 -0.10 0.06 -0.02 9 1 0.02 0.06 -0.05 0.02 0.02 0.00 -0.01 -0.04 0.02 10 8 0.01 0.07 -0.05 0.03 0.01 0.00 0.01 -0.04 0.04 11 8 0.00 0.06 -0.03 0.02 0.05 0.01 0.01 0.00 0.02 12 8 -0.03 0.09 -0.08 -0.04 0.07 -0.02 -0.04 0.00 0.01 13 1 0.02 0.03 -0.03 0.01 0.04 0.01 -0.05 0.02 0.00 14 8 0.01 0.01 -0.02 -0.09 0.08 -0.07 -0.11 0.06 -0.06 15 1 -0.01 0.04 -0.02 -0.10 0.09 -0.07 -0.11 0.06 -0.06 16 6 0.15 -0.06 0.03 0.04 0.00 0.00 -0.03 0.01 0.03 17 8 0.08 0.01 -0.06 0.09 -0.03 0.05 -0.06 0.01 0.03 18 8 0.27 -0.17 0.16 0.01 0.01 -0.03 -0.02 0.01 0.04 19 6 0.00 0.08 -0.22 0.13 -0.03 0.10 -0.09 0.01 -0.02 20 1 0.03 0.00 -0.28 0.12 0.03 0.12 -0.08 -0.02 -0.05 21 1 -0.04 0.10 -0.32 0.18 -0.05 0.14 -0.12 0.02 -0.04 22 1 -0.07 0.20 -0.17 0.14 -0.07 0.08 -0.11 0.03 -0.01 23 6 0.03 0.02 0.03 0.02 0.02 0.03 0.02 0.02 0.00 24 6 -0.03 0.00 0.06 0.05 -0.06 0.01 0.02 -0.03 0.01 25 6 -0.06 0.00 0.05 0.04 -0.05 -0.04 0.00 -0.02 0.01 26 6 -0.05 0.03 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.03 27 6 0.00 0.03 -0.01 0.01 0.03 0.02 0.02 0.02 0.00 28 1 0.05 0.02 0.06 0.01 0.02 0.02 -0.01 0.02 -0.03 29 1 -0.10 0.00 0.05 0.09 -0.10 -0.06 -0.04 -0.01 0.01 30 1 -0.05 0.02 0.02 -0.08 0.00 0.03 0.03 0.02 -0.07 31 1 0.01 0.05 -0.03 0.01 0.05 0.02 0.01 0.04 -0.01 32 1 -0.02 0.01 0.07 0.07 -0.08 0.05 0.02 -0.01 0.00 33 8 -0.02 0.02 0.07 0.03 -0.01 0.04 0.05 -0.02 0.01 34 8 -0.02 -0.04 0.06 0.06 -0.09 0.00 0.02 -0.05 0.02 35 8 -0.06 -0.01 0.08 -0.01 -0.03 -0.14 0.01 -0.04 0.05 36 1 -0.06 0.00 0.09 0.03 -0.05 -0.19 0.00 -0.03 0.07 37 8 -0.09 0.04 -0.02 0.02 0.09 0.07 -0.01 -0.06 -0.07 38 1 -0.07 0.05 -0.02 0.04 0.11 0.04 -0.01 -0.07 -0.03 39 6 0.06 0.01 0.02 0.03 0.04 0.04 0.03 0.07 0.03 40 8 0.01 -0.05 0.01 -0.04 0.01 0.03 0.11 0.16 0.05 41 8 0.12 0.05 0.01 0.09 0.08 0.07 -0.01 0.03 0.05 42 6 -0.03 -0.11 0.01 -0.10 -0.04 -0.02 0.10 0.16 0.03 43 1 -0.05 -0.15 0.00 -0.14 -0.06 -0.03 0.15 0.22 0.05 44 1 -0.01 -0.12 -0.02 -0.06 -0.06 -0.07 0.09 0.10 0.07 45 1 -0.06 -0.09 0.06 -0.13 -0.02 0.01 0.07 0.16 -0.05 46 6 -0.07 -0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.03 0.01 47 6 0.01 0.00 -0.01 -0.11 -0.03 0.01 0.03 0.01 -0.01 48 6 0.01 0.00 -0.04 -0.03 0.00 0.03 0.06 0.03 -0.03 49 6 -0.02 -0.01 0.01 0.08 -0.01 -0.07 0.04 -0.01 0.03 50 6 -0.04 -0.02 0.03 0.04 -0.04 -0.04 0.02 -0.04 0.02 51 1 -0.08 -0.01 -0.01 0.00 0.04 -0.02 0.03 -0.02 0.05 52 1 0.06 0.01 -0.04 -0.09 -0.02 0.03 0.13 0.04 -0.04 53 1 -0.04 -0.02 0.00 0.14 0.10 -0.10 0.03 -0.03 0.03 54 1 -0.06 -0.03 0.04 0.04 -0.03 -0.04 0.03 -0.06 0.02 55 1 0.04 -0.01 0.02 -0.15 -0.08 -0.05 0.07 -0.01 0.04 56 8 -0.05 -0.01 0.00 -0.05 -0.02 0.00 -0.06 -0.01 0.02 57 8 0.03 0.01 -0.05 -0.18 -0.01 0.09 0.05 0.04 -0.06 58 1 0.00 0.02 -0.09 -0.15 0.02 0.15 0.02 0.06 -0.11 59 8 -0.03 0.01 -0.10 0.02 0.07 0.14 0.01 0.06 -0.10 60 1 -0.01 0.02 -0.12 0.04 0.09 0.18 0.04 0.07 -0.13 61 8 0.01 0.00 0.04 0.13 -0.13 -0.18 0.06 0.02 0.07 62 1 0.01 0.01 0.05 0.13 -0.21 -0.11 0.05 0.03 0.05 63 6 -0.10 -0.03 0.03 -0.04 -0.04 -0.02 0.03 -0.06 -0.03 64 8 -0.10 -0.04 0.05 -0.06 -0.06 -0.03 -0.05 -0.12 -0.06 65 8 -0.13 -0.04 0.03 -0.03 -0.05 -0.01 0.14 -0.04 -0.04 66 6 -0.09 -0.05 0.05 -0.09 -0.08 -0.03 -0.17 -0.18 -0.07 67 1 -0.12 -0.10 0.07 -0.11 -0.12 -0.03 -0.25 -0.35 -0.10 68 1 -0.03 -0.05 0.06 -0.05 -0.08 -0.03 -0.05 -0.19 -0.07 69 1 -0.12 -0.01 0.03 -0.12 -0.04 -0.03 -0.30 -0.05 -0.06 7 8 9 A A A Frequencies -- 58.6998 63.1545 65.5729 Red. masses -- 5.4521 6.5986 5.2744 Frc consts -- 0.0111 0.0155 0.0134 IR Inten -- 1.6379 2.9236 2.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.02 -0.03 -0.01 -0.01 -0.02 0.01 2 6 -0.01 0.07 -0.01 -0.02 -0.02 -0.06 -0.02 0.00 0.00 3 6 -0.01 0.04 0.05 -0.04 -0.03 -0.06 -0.03 -0.01 0.01 4 6 0.08 -0.06 0.05 0.08 -0.06 -0.05 0.02 -0.04 0.01 5 6 0.08 -0.07 0.03 0.06 -0.03 -0.01 0.02 -0.04 0.02 6 1 -0.04 0.04 0.12 -0.09 -0.07 0.01 -0.06 -0.03 0.04 7 1 0.10 -0.08 -0.03 0.10 -0.10 -0.14 0.03 -0.06 -0.03 8 1 0.11 -0.11 0.04 0.07 -0.01 -0.01 0.03 -0.04 0.03 9 1 -0.01 0.10 0.00 -0.05 -0.04 -0.07 -0.02 0.00 0.00 10 8 -0.01 0.06 -0.04 0.01 -0.05 -0.02 -0.02 -0.01 0.00 11 8 -0.01 0.07 -0.01 0.00 0.01 -0.09 -0.02 0.01 0.01 12 8 -0.03 0.06 0.01 -0.11 0.05 -0.13 -0.06 0.02 -0.03 13 1 -0.04 0.04 0.01 -0.01 -0.04 -0.06 -0.03 -0.03 0.00 14 8 0.11 -0.10 0.16 0.17 -0.07 0.01 0.05 -0.05 0.06 15 1 0.10 -0.08 0.18 0.15 -0.07 -0.07 0.04 -0.05 0.04 16 6 0.02 0.00 -0.07 -0.02 0.02 0.02 -0.03 0.00 0.00 17 8 0.09 -0.02 -0.06 0.03 -0.08 0.16 -0.08 0.04 -0.05 18 8 -0.05 0.01 -0.13 -0.08 0.14 -0.06 -0.01 -0.01 0.02 19 6 0.18 -0.03 0.07 0.05 -0.12 0.22 -0.10 0.02 -0.06 20 1 0.14 0.05 0.15 0.06 -0.02 0.19 -0.10 -0.01 -0.05 21 1 0.24 -0.05 0.12 0.10 -0.15 0.34 -0.12 0.03 -0.07 22 1 0.24 -0.10 0.04 0.02 -0.23 0.16 -0.08 0.04 -0.05 23 6 -0.03 -0.04 -0.01 0.06 0.07 0.00 0.01 -0.01 0.05 24 6 -0.02 0.02 -0.02 -0.03 0.00 0.04 0.01 -0.02 0.04 25 6 -0.04 0.03 0.03 -0.03 0.00 -0.02 -0.01 -0.02 0.02 26 6 -0.06 0.05 0.08 0.00 0.01 -0.09 -0.02 0.00 0.04 27 6 -0.04 0.02 0.02 0.03 0.03 -0.08 -0.01 0.00 0.03 28 1 -0.07 -0.07 -0.01 0.10 0.10 0.00 0.02 -0.01 0.08 29 1 -0.03 0.05 0.04 -0.07 -0.03 -0.03 0.02 -0.04 0.01 30 1 -0.12 0.00 0.13 0.03 0.03 -0.11 -0.05 -0.01 0.05 31 1 -0.05 0.00 0.04 0.06 0.05 -0.12 0.00 0.00 0.02 32 1 -0.02 0.06 -0.05 -0.03 -0.03 0.05 0.03 -0.03 0.07 33 8 0.01 -0.04 -0.05 -0.02 0.06 0.07 -0.02 0.01 0.06 34 8 -0.02 0.01 -0.02 -0.03 -0.02 0.06 0.02 -0.04 0.02 35 8 -0.07 -0.01 0.03 0.01 0.01 0.01 -0.03 0.00 -0.02 36 1 -0.06 -0.01 0.02 -0.02 0.00 0.05 0.00 -0.01 -0.06 37 8 -0.05 0.15 0.12 -0.03 -0.02 -0.14 -0.02 0.04 0.06 38 1 -0.03 0.18 0.07 -0.03 -0.02 -0.11 -0.02 0.05 0.03 39 6 -0.01 -0.03 -0.02 0.07 0.09 0.01 0.04 -0.02 0.03 40 8 0.08 0.02 0.00 0.00 0.07 -0.01 0.13 -0.01 0.05 41 8 -0.05 -0.05 -0.04 0.12 0.12 0.04 0.00 -0.04 -0.01 42 6 0.11 0.03 0.04 -0.06 0.01 -0.06 0.12 -0.04 0.10 43 1 0.17 0.06 0.06 -0.11 0.00 -0.07 0.17 -0.05 0.11 44 1 0.07 0.03 0.10 -0.02 -0.03 -0.10 0.10 -0.06 0.14 45 1 0.11 0.03 0.00 -0.11 0.03 -0.04 0.08 -0.03 0.10 46 6 -0.01 -0.01 -0.02 -0.04 -0.01 0.05 -0.02 0.03 0.04 47 6 -0.01 0.00 -0.02 0.02 -0.02 0.03 -0.04 -0.06 0.04 48 6 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.07 49 6 -0.03 -0.01 0.00 -0.03 -0.02 0.04 0.03 0.00 -0.08 50 6 -0.02 -0.01 -0.01 -0.03 -0.02 0.05 0.00 0.00 -0.02 51 1 0.00 -0.01 0.00 -0.03 0.00 0.06 0.02 0.08 0.09 52 1 -0.01 0.00 -0.01 0.08 -0.01 -0.02 0.10 -0.05 -0.11 53 1 -0.03 -0.03 0.01 -0.05 -0.05 0.04 0.03 0.04 -0.11 54 1 -0.02 -0.01 -0.01 -0.03 -0.01 0.05 -0.02 0.03 -0.04 55 1 0.00 0.01 0.00 0.06 -0.03 0.08 -0.02 -0.15 0.06 56 8 -0.03 0.00 -0.01 -0.06 -0.01 0.06 -0.12 0.00 0.09 57 8 0.00 0.00 -0.03 0.05 -0.01 -0.01 -0.07 -0.05 0.07 58 1 -0.01 0.00 -0.04 0.02 0.00 -0.06 -0.09 0.04 0.04 59 8 -0.03 -0.01 -0.03 -0.03 0.00 -0.09 -0.03 0.12 -0.12 60 1 -0.03 -0.01 -0.03 -0.02 0.01 -0.14 0.02 0.14 -0.21 61 8 -0.04 0.01 0.02 -0.02 0.01 0.08 0.08 -0.05 -0.10 62 1 -0.04 0.03 0.01 -0.03 0.03 0.06 0.09 -0.08 -0.06 63 6 0.01 -0.01 -0.03 -0.04 -0.04 0.04 0.03 0.01 -0.02 64 8 -0.06 -0.06 -0.02 -0.01 0.00 0.00 0.08 0.07 -0.12 65 8 0.09 0.04 -0.05 -0.07 -0.10 0.06 0.05 -0.06 0.01 66 6 -0.13 -0.13 -0.02 0.00 0.06 -0.02 0.07 0.19 -0.16 67 1 -0.20 -0.26 -0.01 0.02 0.09 -0.05 0.15 0.32 -0.24 68 1 -0.02 -0.15 -0.03 -0.04 0.08 0.01 -0.09 0.23 -0.13 69 1 -0.23 -0.04 0.00 0.03 0.04 -0.04 0.15 0.10 -0.15 10 11 12 A A A Frequencies -- 70.5753 77.2248 95.0221 Red. masses -- 6.4650 6.1679 5.4936 Frc consts -- 0.0190 0.0217 0.0292 IR Inten -- 3.1985 4.9431 5.0782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 -0.01 0.03 -0.01 -0.04 0.01 -0.02 2 6 -0.04 -0.03 -0.02 0.01 0.02 0.02 -0.03 -0.01 -0.01 3 6 -0.09 -0.04 -0.02 0.06 0.02 0.03 0.02 -0.01 -0.01 4 6 0.04 -0.07 -0.01 -0.03 0.03 0.02 0.00 -0.01 -0.01 5 6 0.03 -0.06 0.02 -0.03 0.03 0.00 -0.01 0.00 -0.01 6 1 -0.15 -0.10 0.04 0.10 0.08 -0.01 0.04 0.03 -0.01 7 1 0.06 -0.10 -0.10 -0.05 0.04 0.07 -0.01 -0.04 -0.01 8 1 0.03 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.02 0.00 9 1 -0.06 -0.05 -0.02 0.03 0.04 0.02 0.00 -0.01 -0.01 10 8 0.00 -0.07 0.01 -0.02 0.05 -0.01 -0.07 0.03 -0.03 11 8 -0.01 0.03 -0.03 -0.02 -0.04 0.02 -0.06 -0.06 0.01 12 8 -0.17 0.06 -0.11 0.13 -0.06 0.09 0.06 -0.06 0.01 13 1 -0.10 -0.03 -0.05 0.06 0.01 0.04 0.02 -0.03 -0.01 14 8 0.11 -0.09 0.06 -0.06 0.04 -0.01 0.02 -0.01 0.00 15 1 0.08 -0.08 -0.01 -0.04 0.03 0.04 0.04 -0.03 0.02 16 6 -0.07 0.01 0.01 0.03 -0.01 0.01 -0.01 -0.01 0.01 17 8 -0.16 0.06 -0.04 0.11 -0.06 0.06 0.00 -0.03 0.03 18 8 -0.04 0.04 0.03 0.01 -0.02 -0.01 0.00 -0.02 0.03 19 6 -0.20 0.00 -0.04 0.13 -0.01 0.04 -0.01 0.01 0.00 20 1 -0.19 -0.05 -0.05 0.13 0.03 0.03 0.01 0.02 -0.03 21 1 -0.25 0.01 -0.04 0.17 -0.02 0.04 0.01 0.00 -0.01 22 1 -0.18 -0.01 -0.05 0.09 0.00 0.05 -0.04 0.02 0.00 23 6 0.03 0.02 0.03 -0.01 0.01 0.01 0.00 0.08 0.07 24 6 0.03 0.01 0.03 -0.04 -0.02 0.02 -0.03 0.04 0.07 25 6 0.01 0.01 0.02 -0.03 -0.02 -0.01 0.03 0.02 -0.05 26 6 0.00 0.03 0.02 -0.02 -0.02 -0.04 0.03 0.00 -0.02 27 6 0.02 0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 28 1 0.04 0.02 0.04 0.01 0.01 0.03 0.09 0.11 0.14 29 1 0.02 0.00 0.01 -0.04 -0.04 -0.02 0.09 -0.07 -0.07 30 1 -0.01 0.02 0.03 0.00 -0.01 -0.06 0.04 0.01 -0.04 31 1 0.04 0.01 -0.01 -0.02 0.01 -0.02 0.04 0.00 -0.04 32 1 0.05 0.00 0.05 -0.04 -0.04 0.04 -0.02 -0.05 0.14 33 8 0.01 0.03 0.04 -0.05 0.01 0.04 -0.12 0.13 0.13 34 8 0.05 0.00 0.01 -0.04 -0.01 0.02 -0.02 0.05 0.04 35 8 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.03 0.12 -0.14 36 1 0.01 0.01 -0.03 -0.02 -0.02 0.00 0.04 0.06 -0.15 37 8 -0.01 0.05 0.02 -0.02 -0.06 -0.05 0.06 -0.03 -0.01 38 1 -0.02 0.05 -0.01 -0.02 -0.06 -0.03 0.02 -0.05 -0.02 39 6 0.05 0.02 0.02 0.05 0.03 0.01 0.03 0.02 0.02 40 8 0.10 0.04 0.03 0.24 0.14 0.05 0.03 -0.07 0.04 41 8 0.02 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.05 -0.04 42 6 0.07 0.00 0.05 0.19 0.06 0.10 0.02 -0.12 0.11 43 1 0.10 0.01 0.06 0.32 0.12 0.14 -0.01 -0.23 0.08 44 1 0.07 -0.04 0.07 0.15 -0.07 0.21 0.03 -0.06 0.06 45 1 0.02 0.01 0.03 0.07 0.08 -0.01 0.01 -0.10 0.23 46 6 0.02 -0.02 -0.08 -0.06 -0.04 -0.06 -0.01 0.04 0.03 47 6 0.01 0.07 -0.08 -0.04 0.03 -0.07 0.04 0.03 0.01 48 6 -0.01 0.03 0.05 -0.06 0.00 0.00 -0.05 -0.03 0.02 49 6 0.05 0.02 -0.01 -0.04 -0.01 0.00 -0.05 0.02 -0.03 50 6 0.03 -0.01 -0.01 -0.05 -0.02 0.00 -0.05 0.06 0.02 51 1 -0.03 -0.07 -0.16 -0.10 -0.07 -0.11 0.00 0.01 0.05 52 1 -0.15 0.07 0.10 -0.11 0.03 0.03 -0.13 -0.04 0.03 53 1 0.09 0.08 -0.01 -0.03 0.00 0.00 -0.05 0.06 -0.06 54 1 0.02 -0.04 0.01 -0.07 -0.05 0.02 -0.07 0.08 0.01 55 1 -0.05 0.14 -0.15 -0.06 0.07 -0.10 0.07 0.09 0.06 56 8 0.14 0.02 -0.15 0.02 -0.01 -0.11 -0.02 0.04 0.03 57 8 -0.01 0.08 -0.07 -0.04 0.04 -0.08 0.14 -0.03 -0.06 58 1 0.04 0.00 0.01 -0.02 -0.01 -0.05 0.13 -0.14 -0.07 59 8 0.09 -0.05 0.19 -0.02 -0.05 0.05 0.01 -0.12 0.08 60 1 0.05 -0.06 0.32 -0.04 -0.06 0.11 -0.03 -0.15 0.15 61 8 0.07 -0.04 -0.07 -0.03 -0.02 -0.01 -0.05 -0.04 -0.09 62 1 0.09 -0.08 -0.02 -0.03 -0.03 0.00 -0.04 -0.07 -0.05 63 6 -0.05 -0.02 -0.02 -0.10 -0.04 -0.03 0.04 0.03 -0.03 64 8 -0.04 -0.03 0.05 -0.03 0.00 -0.03 -0.01 0.00 -0.08 65 8 -0.11 0.01 -0.04 -0.20 -0.08 -0.01 0.13 0.02 -0.03 66 6 0.04 -0.07 0.09 0.11 0.11 -0.02 -0.15 -0.07 -0.09 67 1 0.02 -0.09 0.16 0.18 0.26 0.01 -0.24 -0.26 -0.12 68 1 0.10 -0.08 0.08 0.00 0.14 0.01 -0.01 -0.08 -0.09 69 1 0.05 -0.06 0.05 0.24 0.00 -0.08 -0.30 0.07 -0.07 13 14 15 A A A Frequencies -- 108.1018 115.4016 119.5854 Red. masses -- 6.3546 6.2934 5.6907 Frc consts -- 0.0438 0.0494 0.0479 IR Inten -- 1.6943 5.7487 1.8242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.06 0.05 -0.08 -0.02 0.01 -0.03 2 6 0.00 0.02 0.02 -0.03 -0.03 -0.08 -0.01 0.03 -0.01 3 6 0.00 0.01 0.04 0.03 -0.01 -0.10 0.00 0.02 0.01 4 6 -0.03 -0.01 0.04 0.04 -0.02 -0.11 -0.02 -0.01 0.01 5 6 -0.03 -0.02 0.00 -0.02 0.05 -0.09 -0.03 0.00 -0.02 6 1 0.01 0.03 0.04 0.04 0.02 -0.10 0.01 0.04 0.01 7 1 -0.04 -0.01 0.05 0.03 -0.13 -0.15 -0.02 -0.03 0.01 8 1 -0.05 -0.02 -0.01 0.02 0.04 -0.07 -0.04 0.00 -0.03 9 1 -0.01 0.05 0.02 0.02 -0.07 -0.08 -0.01 0.05 -0.01 10 8 0.01 0.00 0.00 -0.10 0.05 -0.10 -0.01 0.02 -0.03 11 8 0.01 0.04 0.00 -0.09 -0.10 0.00 0.00 0.03 -0.03 12 8 0.02 -0.01 0.06 0.05 -0.05 -0.07 0.01 0.01 0.03 13 1 0.00 0.02 0.05 0.06 -0.05 -0.07 0.03 0.00 0.04 14 8 -0.06 -0.03 0.06 0.22 0.01 -0.08 0.00 -0.02 0.03 15 1 -0.05 -0.02 0.11 0.26 -0.06 -0.16 0.01 -0.03 0.07 16 6 -0.02 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.01 17 8 0.04 -0.12 0.16 0.07 -0.07 0.07 0.08 -0.15 0.20 18 8 -0.05 0.05 -0.03 0.03 -0.02 0.01 -0.05 0.07 -0.04 19 6 -0.04 -0.01 -0.03 0.03 0.03 -0.06 -0.06 0.05 -0.13 20 1 0.02 -0.03 -0.15 0.06 0.03 -0.13 0.03 -0.01 -0.31 21 1 -0.03 -0.01 -0.09 0.06 0.03 -0.10 -0.05 0.06 -0.27 22 1 -0.18 0.08 0.00 -0.07 0.10 -0.03 -0.29 0.23 -0.05 23 6 0.03 0.04 0.01 -0.03 0.00 0.06 -0.01 -0.06 -0.03 24 6 -0.01 0.07 0.02 -0.01 0.01 0.07 -0.01 -0.06 -0.02 25 6 -0.07 0.07 0.08 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-0.04 44 1 0.04 -0.13 -0.01 -0.03 0.33 0.01 -0.01 0.04 -0.03 45 1 -0.02 -0.13 0.14 0.13 0.18 -0.01 0.04 0.01 -0.08 46 6 0.02 -0.02 -0.07 0.01 -0.02 -0.03 -0.03 0.04 0.05 47 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.03 0.07 0.07 0.03 48 6 -0.01 -0.01 -0.05 0.01 -0.01 -0.03 0.01 0.03 0.04 49 6 0.01 -0.01 -0.06 0.02 -0.01 -0.04 0.04 0.04 -0.01 50 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.01 0.00 0.01 0.02 51 1 0.01 -0.06 -0.08 0.00 -0.05 -0.04 -0.01 0.06 0.07 52 1 0.00 -0.02 -0.06 0.00 -0.01 -0.03 -0.06 0.03 0.06 53 1 0.00 -0.02 -0.06 0.01 0.01 -0.05 0.07 0.12 -0.04 54 1 -0.03 -0.02 -0.03 -0.03 -0.02 0.00 0.03 0.01 0.01 55 1 -0.13 -0.09 -0.15 -0.06 -0.05 -0.08 0.14 0.12 0.13 56 8 0.07 -0.02 -0.08 0.04 -0.02 -0.05 -0.09 0.04 0.06 57 8 -0.17 -0.04 0.08 -0.08 -0.02 0.03 0.18 0.07 -0.11 58 1 -0.13 0.07 0.13 -0.06 0.03 0.06 0.15 -0.07 -0.15 59 8 -0.02 0.04 -0.04 0.01 0.02 -0.01 0.07 -0.02 0.12 60 1 0.00 0.05 -0.07 0.02 0.03 -0.01 0.05 -0.03 0.21 61 8 0.02 -0.01 -0.04 0.05 -0.03 -0.04 0.10 -0.05 -0.08 62 1 0.08 0.01 0.02 0.09 -0.04 0.03 0.08 -0.12 -0.03 63 6 0.06 0.06 -0.05 0.03 0.01 -0.03 0.00 0.04 0.03 64 8 0.11 0.07 0.02 0.03 0.00 -0.01 0.01 0.06 -0.01 65 8 0.08 0.15 -0.09 0.05 0.04 -0.04 0.03 0.03 0.03 66 6 0.01 -0.10 0.04 0.03 -0.03 0.00 -0.02 0.10 -0.03 67 1 -0.04 -0.19 0.06 0.03 -0.03 0.01 0.02 0.15 -0.08 68 1 0.08 -0.17 -0.03 0.04 -0.04 -0.01 -0.09 0.11 -0.03 69 1 -0.08 -0.05 0.13 0.03 -0.02 0.01 0.01 0.06 -0.01 16 17 18 A A A Frequencies -- 120.9735 124.4974 128.6790 Red. masses -- 6.9590 6.0721 5.8229 Frc consts -- 0.0600 0.0555 0.0568 IR Inten -- 5.5236 11.0864 5.6171 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.05 0.02 0.05 0.08 -0.04 0.03 2 6 0.04 -0.04 -0.02 0.02 0.01 0.04 0.09 -0.02 0.03 3 6 0.05 -0.04 -0.02 -0.03 0.02 0.01 0.03 -0.02 0.02 4 6 0.01 -0.01 -0.02 0.03 0.05 0.02 0.02 0.00 0.02 5 6 0.03 -0.02 -0.02 0.07 0.01 0.05 0.04 -0.02 0.01 6 1 0.08 -0.01 -0.05 -0.09 -0.07 0.03 0.02 -0.06 0.00 7 1 0.01 0.02 0.02 0.05 0.10 0.00 0.02 0.05 0.05 8 1 0.01 -0.01 -0.02 0.09 0.00 0.06 -0.03 0.03 -0.02 9 1 0.02 -0.05 -0.02 0.03 0.00 0.04 0.06 -0.03 0.03 10 8 0.05 -0.07 0.00 0.02 0.02 0.04 0.15 -0.09 0.06 11 8 0.05 -0.02 -0.03 0.01 -0.01 0.06 0.12 0.05 0.01 12 8 0.08 -0.07 0.03 -0.11 0.11 -0.08 0.00 0.02 0.00 13 1 0.12 -0.08 0.05 -0.10 0.07 -0.05 0.02 0.00 0.02 14 8 -0.04 0.00 -0.08 -0.02 0.04 0.00 -0.04 0.00 -0.02 15 1 -0.03 0.00 -0.07 -0.08 0.08 -0.05 -0.07 0.03 -0.03 16 6 0.01 0.00 0.01 0.03 0.03 -0.02 0.02 0.01 -0.01 17 8 -0.11 0.09 -0.11 0.03 0.12 -0.15 0.02 -0.04 0.05 18 8 0.07 -0.02 0.07 0.00 -0.01 -0.04 -0.03 0.08 -0.07 19 6 -0.04 -0.11 0.13 0.14 0.00 0.09 -0.07 0.00 -0.09 20 1 -0.10 -0.08 0.24 0.07 0.03 0.22 -0.02 -0.08 -0.16 21 1 -0.08 -0.11 0.26 0.14 -0.01 0.16 -0.12 0.03 -0.17 22 1 0.11 -0.27 0.06 0.31 -0.12 0.04 -0.13 0.09 -0.05 23 6 0.03 -0.08 -0.02 -0.01 0.01 0.03 0.07 0.02 0.01 24 6 -0.03 -0.03 0.02 -0.02 -0.02 0.03 0.00 0.08 0.03 25 6 -0.03 -0.03 0.07 -0.05 -0.02 0.04 0.02 0.08 0.07 26 6 -0.02 -0.03 0.07 -0.01 -0.04 -0.07 0.06 0.03 0.04 27 6 0.02 -0.06 0.00 -0.01 0.01 0.02 0.08 0.01 0.02 28 1 0.01 -0.08 -0.05 0.00 0.02 0.03 0.11 0.04 0.01 29 1 -0.04 0.01 0.09 -0.13 0.01 0.05 0.01 0.11 0.09 30 1 -0.04 -0.08 0.14 0.08 0.04 -0.16 0.10 0.03 0.06 31 1 0.02 -0.08 0.01 -0.03 0.05 0.01 0.06 0.01 0.04 32 1 -0.07 0.01 -0.04 -0.01 -0.01 0.04 0.00 0.11 0.01 33 8 0.05 -0.10 -0.02 -0.02 0.01 0.04 0.02 0.06 0.01 34 8 -0.05 0.02 0.02 -0.01 -0.06 0.04 0.00 0.09 0.02 35 8 -0.04 -0.06 0.09 -0.02 -0.06 0.13 0.04 0.07 0.11 36 1 -0.02 -0.01 0.07 -0.01 0.02 0.13 0.04 0.09 0.12 37 8 -0.05 0.06 0.08 -0.05 -0.22 -0.18 0.03 0.02 0.01 38 1 -0.02 0.10 0.03 -0.04 -0.27 -0.02 0.03 0.02 0.02 39 6 0.09 0.02 0.05 -0.05 -0.03 0.01 0.00 -0.02 -0.01 40 8 0.04 0.10 0.02 -0.09 -0.10 0.01 -0.07 -0.06 -0.03 41 8 0.21 0.08 0.15 -0.09 -0.05 -0.02 -0.03 -0.04 -0.01 42 6 -0.03 0.06 -0.08 0.04 0.05 0.05 0.08 0.14 -0.04 43 1 -0.08 0.10 -0.08 0.02 0.04 0.04 0.01 0.15 -0.05 44 1 0.01 -0.02 -0.12 0.00 0.21 0.05 0.05 0.32 -0.07 45 1 -0.08 0.07 -0.12 0.20 0.01 0.09 0.29 0.09 -0.01 46 6 -0.06 0.02 -0.02 -0.04 0.00 0.01 -0.03 0.04 -0.01 47 6 -0.03 0.01 -0.03 0.01 0.02 -0.01 -0.03 -0.06 0.00 48 6 -0.09 -0.02 -0.01 -0.01 0.00 0.01 -0.06 -0.07 -0.02 49 6 -0.08 0.01 -0.04 0.02 0.01 -0.04 -0.06 -0.02 -0.07 50 6 -0.08 0.03 -0.01 -0.03 -0.01 0.01 -0.04 0.04 -0.02 51 1 -0.06 -0.01 -0.01 -0.03 -0.01 0.02 -0.03 0.06 -0.02 52 1 -0.15 -0.02 0.00 -0.08 0.00 0.02 -0.10 -0.09 -0.02 53 1 -0.08 0.03 -0.06 0.04 0.08 -0.07 -0.07 -0.01 -0.08 54 1 -0.10 0.04 -0.01 -0.03 -0.01 0.01 -0.09 0.06 -0.01 55 1 -0.02 0.06 -0.01 0.04 0.05 0.03 -0.04 -0.06 -0.01 56 8 -0.05 0.02 -0.02 -0.05 0.00 0.00 -0.02 0.00 0.02 57 8 0.02 -0.01 -0.07 0.06 0.02 -0.07 -0.01 -0.11 0.04 58 1 0.02 -0.08 -0.07 0.06 -0.05 -0.07 0.01 -0.14 0.06 59 8 -0.04 -0.08 0.04 0.04 -0.03 0.09 -0.02 -0.10 0.02 60 1 -0.08 -0.10 0.09 0.03 -0.03 0.16 -0.06 -0.13 0.03 61 8 -0.08 -0.02 -0.07 0.09 -0.07 -0.08 -0.07 -0.04 -0.09 62 1 -0.05 -0.03 -0.03 0.13 -0.12 0.02 -0.01 -0.03 -0.01 63 6 0.01 0.10 -0.04 0.00 0.03 -0.01 -0.07 -0.01 -0.01 64 8 0.07 0.14 -0.03 0.06 0.08 -0.02 -0.20 -0.10 -0.06 65 8 0.04 0.16 -0.06 0.02 0.05 -0.01 -0.04 -0.05 0.00 66 6 -0.05 0.05 -0.04 -0.02 0.04 -0.03 -0.05 0.08 -0.07 67 1 -0.07 0.00 -0.08 -0.03 0.02 -0.07 -0.03 0.12 -0.04 68 1 -0.06 0.00 -0.09 -0.03 0.02 -0.05 -0.03 0.16 0.03 69 1 -0.12 0.06 0.06 -0.06 0.05 0.02 0.03 0.08 -0.22 19 20 21 A A A Frequencies -- 133.7754 138.9351 143.6191 Red. masses -- 5.5780 4.4715 5.4965 Frc consts -- 0.0588 0.0509 0.0668 IR Inten -- 7.9086 0.6629 0.1308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 -0.06 0.03 0.01 -0.10 0.04 0.05 2 6 -0.06 0.02 -0.05 -0.02 -0.01 0.01 -0.01 -0.03 0.05 3 6 0.03 0.01 0.01 -0.02 0.00 -0.01 -0.03 -0.02 0.02 4 6 -0.03 -0.02 0.00 -0.02 0.00 -0.01 -0.07 0.01 0.02 5 6 -0.02 -0.03 -0.03 -0.11 0.08 -0.02 -0.24 0.16 -0.01 6 1 0.10 0.13 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.02 7 1 -0.04 -0.02 0.02 -0.05 -0.11 -0.04 -0.14 -0.21 0.00 8 1 0.01 -0.06 -0.01 -0.13 0.11 -0.03 -0.36 0.27 -0.07 9 1 -0.08 0.06 -0.05 -0.03 -0.03 0.01 -0.07 -0.05 0.04 10 8 -0.07 0.03 -0.06 -0.01 -0.02 0.03 0.08 -0.10 0.13 11 8 -0.05 0.02 -0.09 -0.01 0.00 0.01 0.06 0.07 -0.02 12 8 0.15 -0.13 0.09 -0.02 -0.02 -0.01 -0.02 -0.04 0.04 13 1 0.07 -0.04 0.03 -0.02 -0.01 -0.01 0.01 -0.05 0.06 14 8 -0.06 -0.04 0.01 0.14 0.04 0.01 0.23 0.09 0.03 15 1 -0.03 -0.04 0.11 0.19 -0.03 -0.05 0.34 -0.06 -0.06 16 6 -0.02 -0.02 0.02 -0.02 -0.02 0.00 -0.03 -0.04 0.01 17 8 -0.10 0.04 -0.05 0.02 0.01 -0.05 0.03 0.00 -0.06 18 8 0.06 -0.05 0.10 -0.01 -0.09 0.02 -0.05 -0.15 0.03 19 6 -0.02 -0.10 0.16 0.06 0.00 0.01 0.06 0.01 -0.03 20 1 -0.07 0.01 0.22 0.03 0.01 0.05 0.04 -0.02 0.01 21 1 0.01 -0.13 0.32 0.06 0.00 0.01 0.04 0.02 -0.08 22 1 0.06 -0.28 0.07 0.10 -0.01 0.00 0.11 0.04 -0.02 23 6 0.02 0.06 -0.02 -0.03 -0.02 -0.03 0.05 0.02 -0.01 24 6 0.00 0.06 0.00 0.01 0.05 -0.04 0.00 0.00 0.01 25 6 -0.07 0.07 0.03 -0.02 0.05 0.05 -0.01 0.00 -0.02 26 6 -0.05 0.06 -0.02 0.01 0.02 0.00 -0.01 0.03 -0.02 27 6 0.00 0.04 -0.07 -0.01 0.00 0.01 0.03 0.04 -0.02 28 1 0.05 0.06 0.00 -0.06 -0.04 -0.04 0.06 0.02 0.01 29 1 -0.12 0.10 0.04 -0.07 0.12 0.07 0.00 -0.03 -0.03 30 1 -0.03 0.04 0.02 0.07 0.04 -0.01 -0.04 0.01 -0.01 31 1 0.04 0.04 -0.10 -0.02 -0.01 0.03 0.02 0.07 -0.03 32 1 0.04 0.10 0.01 0.01 0.11 -0.07 -0.01 -0.02 0.01 33 8 -0.01 0.07 0.01 0.04 -0.02 -0.08 0.02 0.02 0.02 34 8 0.03 -0.03 0.01 0.01 0.04 -0.04 -0.01 -0.02 0.02 35 8 -0.06 0.03 0.08 0.00 0.00 0.14 -0.01 0.00 -0.04 36 1 -0.05 0.06 0.07 0.01 0.07 0.13 -0.02 -0.03 -0.04 37 8 -0.09 0.11 -0.05 -0.01 -0.06 -0.04 -0.02 0.08 -0.01 38 1 -0.08 0.13 -0.09 -0.02 -0.07 0.01 0.01 0.10 -0.04 39 6 0.00 0.01 -0.05 0.00 0.02 -0.02 0.04 -0.01 -0.03 40 8 -0.07 -0.08 -0.06 0.13 0.14 0.01 -0.05 -0.11 -0.04 41 8 -0.02 0.01 -0.09 -0.04 -0.01 -0.01 0.06 0.01 -0.03 42 6 0.07 0.07 -0.03 -0.13 -0.15 -0.03 0.10 0.06 -0.02 43 1 0.01 0.04 -0.05 -0.05 -0.15 -0.01 0.04 0.03 -0.03 44 1 0.04 0.25 -0.06 -0.07 -0.46 0.00 0.07 0.25 -0.05 45 1 0.25 0.03 0.03 -0.45 -0.08 -0.09 0.29 0.01 0.05 46 6 0.02 0.00 0.02 0.02 0.06 0.02 -0.03 -0.03 -0.01 47 6 0.04 0.00 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.01 48 6 0.06 0.01 0.01 0.01 -0.02 0.00 -0.02 0.00 0.01 49 6 0.07 0.01 -0.02 0.02 0.02 -0.05 -0.02 -0.02 0.02 50 6 0.04 -0.01 0.01 0.02 0.04 -0.03 -0.02 -0.03 0.01 51 1 0.03 0.02 0.02 0.03 0.09 0.02 -0.03 -0.03 0.00 52 1 0.05 0.00 0.00 -0.03 -0.05 -0.01 -0.01 0.02 0.01 53 1 0.08 0.06 -0.05 0.02 0.04 -0.07 -0.01 -0.02 0.03 54 1 0.05 -0.01 0.00 0.02 0.06 -0.04 -0.02 -0.04 0.02 55 1 0.05 -0.02 0.03 0.03 -0.03 0.04 -0.01 0.02 0.00 56 8 0.01 0.00 0.03 0.00 0.02 0.05 -0.03 -0.02 -0.02 57 8 0.03 0.01 0.02 0.05 -0.06 0.05 -0.01 0.02 -0.04 58 1 0.04 0.00 0.03 0.06 -0.09 0.06 -0.02 0.02 -0.06 59 8 0.07 0.04 0.04 0.05 -0.03 0.05 -0.03 0.00 -0.01 60 1 0.08 0.05 0.05 0.03 -0.04 0.07 -0.02 0.00 -0.01 61 8 0.13 -0.04 -0.04 0.02 -0.01 -0.08 -0.01 -0.01 0.02 62 1 0.15 -0.08 0.02 0.06 -0.01 -0.02 -0.03 -0.01 0.01 63 6 0.00 -0.04 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 64 8 -0.08 -0.09 0.01 -0.14 -0.07 -0.01 0.09 0.06 0.00 65 8 0.01 -0.07 0.03 0.03 0.00 0.02 -0.05 -0.01 0.00 66 6 0.03 0.02 0.00 -0.02 0.05 -0.02 -0.03 -0.03 0.00 67 1 0.06 0.07 0.03 0.00 0.09 0.01 -0.04 -0.07 -0.03 68 1 0.02 0.06 0.06 -0.01 0.11 0.05 -0.02 -0.06 -0.05 69 1 0.10 -0.01 -0.08 0.04 0.04 -0.12 -0.09 -0.01 0.08 22 23 24 A A A Frequencies -- 145.6382 166.2131 184.1571 Red. masses -- 4.4930 5.1929 4.8885 Frc consts -- 0.0561 0.0845 0.0977 IR Inten -- 1.3853 2.2942 0.4703 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.07 0.04 -0.02 0.02 -0.02 0.16 2 6 0.02 -0.01 -0.01 -0.05 0.02 0.00 -0.06 -0.07 0.01 3 6 0.03 -0.01 0.00 -0.04 0.02 0.01 0.00 -0.07 0.01 4 6 0.02 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.03 5 6 0.03 -0.02 -0.01 -0.03 0.00 0.00 0.09 -0.04 0.15 6 1 0.04 0.01 -0.01 -0.06 0.00 0.02 -0.01 -0.06 0.04 7 1 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.07 0.10 0.05 8 1 0.02 -0.01 -0.01 0.02 -0.05 0.03 0.15 -0.02 0.18 9 1 0.00 -0.01 -0.01 0.00 0.04 0.00 -0.15 -0.08 0.01 10 8 0.03 -0.03 0.00 -0.12 0.09 -0.05 -0.06 -0.02 0.12 11 8 0.02 0.01 -0.02 -0.08 -0.04 0.03 -0.03 -0.06 -0.08 12 8 0.06 -0.04 0.00 -0.07 0.05 -0.01 0.01 -0.10 -0.06 13 1 -0.02 0.01 -0.05 -0.03 0.01 0.02 0.02 -0.17 -0.03 14 8 -0.02 -0.01 -0.02 -0.02 -0.03 0.06 -0.04 0.04 -0.09 15 1 -0.02 0.00 0.00 -0.02 -0.02 0.08 -0.08 0.06 -0.16 16 6 0.01 0.00 -0.01 -0.03 0.01 0.01 -0.02 0.00 0.05 17 8 0.00 -0.01 0.00 -0.01 0.00 0.02 0.07 0.05 -0.03 18 8 0.00 0.02 -0.02 -0.01 -0.03 0.05 -0.13 -0.02 -0.05 19 6 -0.02 -0.01 -0.02 0.02 0.05 0.03 0.10 0.15 -0.07 20 1 -0.01 -0.02 -0.03 0.01 0.08 0.04 0.09 0.12 -0.04 21 1 -0.03 -0.01 -0.02 0.07 0.03 0.03 0.12 0.15 -0.16 22 1 -0.04 -0.01 -0.02 0.02 0.04 0.03 0.10 0.23 -0.02 23 6 0.01 0.02 -0.01 -0.04 -0.06 -0.03 0.02 -0.03 -0.01 24 6 0.01 0.05 0.00 0.03 0.00 -0.06 -0.05 -0.01 0.03 25 6 0.00 0.05 0.03 0.04 0.01 0.01 -0.06 -0.01 0.01 26 6 0.01 0.03 0.02 0.03 -0.01 0.01 -0.05 -0.03 0.00 27 6 0.03 0.01 -0.01 -0.04 -0.02 0.03 -0.01 -0.05 -0.06 28 1 0.03 0.04 -0.01 -0.11 -0.10 -0.05 0.06 -0.01 0.01 29 1 -0.01 0.08 0.04 0.02 0.05 0.02 -0.05 -0.04 0.00 30 1 0.02 0.01 0.05 0.06 0.01 -0.02 -0.06 -0.07 0.06 31 1 0.03 0.00 0.00 -0.04 -0.06 0.04 0.01 -0.06 -0.09 32 1 0.02 0.07 0.00 0.02 0.03 -0.09 -0.05 -0.01 0.03 33 8 0.00 0.04 -0.01 0.05 -0.08 -0.09 -0.07 -0.01 0.03 34 8 0.02 0.01 0.00 0.02 0.06 -0.07 -0.05 0.00 0.04 35 8 0.01 0.03 0.06 0.04 -0.02 0.05 -0.05 0.02 -0.02 36 1 0.01 0.04 0.06 0.04 0.02 0.06 -0.04 0.02 -0.04 37 8 0.00 0.05 0.01 0.07 -0.09 0.02 -0.08 0.06 0.00 38 1 0.00 0.06 -0.01 0.03 -0.12 0.06 -0.05 0.09 -0.06 39 6 -0.04 0.01 -0.02 0.05 -0.02 -0.02 0.04 -0.02 -0.01 40 8 0.03 0.09 -0.01 -0.03 -0.09 -0.03 0.03 0.03 -0.02 41 8 -0.16 -0.07 -0.04 0.21 0.09 0.02 0.06 -0.02 0.02 42 6 -0.06 -0.01 -0.04 0.13 0.08 0.00 0.00 0.03 -0.10 43 1 -0.01 0.04 -0.02 0.17 0.16 0.02 -0.12 -0.01 -0.13 44 1 -0.05 -0.17 -0.01 0.05 0.18 0.08 0.05 0.06 -0.20 45 1 -0.20 0.02 -0.13 0.26 0.03 -0.08 0.03 0.02 -0.03 46 6 0.00 0.00 0.02 0.03 0.06 -0.01 0.01 0.02 0.02 47 6 0.01 -0.02 0.01 0.02 -0.02 0.01 0.04 0.02 0.00 48 6 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.03 0.02 -0.01 49 6 0.02 -0.01 -0.01 0.01 0.01 -0.03 0.00 0.04 0.00 50 6 0.01 -0.01 0.00 0.04 0.04 -0.04 -0.03 0.04 0.05 51 1 0.00 0.02 0.01 0.02 0.09 -0.04 -0.02 -0.05 0.00 52 1 0.00 -0.02 0.00 0.00 -0.04 -0.02 0.04 0.01 -0.02 53 1 0.02 0.01 -0.02 0.00 -0.02 -0.01 -0.02 0.07 -0.05 54 1 0.01 0.00 0.00 0.05 0.06 -0.05 -0.03 0.06 0.03 55 1 0.01 -0.03 0.02 0.00 -0.05 -0.03 0.00 0.01 -0.06 56 8 -0.02 -0.01 0.02 0.06 0.03 0.01 0.13 0.04 -0.03 57 8 0.01 -0.02 0.01 0.01 -0.07 0.08 0.00 -0.01 0.08 58 1 0.01 -0.02 0.01 0.03 -0.06 0.12 0.02 0.03 0.12 59 8 0.02 -0.01 0.02 0.04 -0.03 0.02 0.03 0.03 -0.03 60 1 0.02 -0.01 0.03 0.02 -0.05 0.02 0.01 0.01 -0.07 61 8 0.04 -0.03 -0.03 -0.04 0.05 -0.01 0.05 0.00 -0.02 62 1 0.07 -0.05 0.02 -0.04 0.10 -0.04 0.05 -0.03 0.01 63 6 -0.02 -0.02 0.02 -0.04 0.00 0.01 0.02 0.00 0.01 64 8 0.22 0.17 -0.02 0.01 0.05 -0.04 -0.01 -0.02 -0.02 65 8 -0.18 -0.13 0.07 -0.13 -0.11 0.06 0.03 -0.03 0.02 66 6 -0.13 -0.08 -0.03 -0.09 0.02 -0.06 0.03 0.00 -0.01 67 1 -0.31 -0.46 -0.09 -0.24 -0.28 -0.05 -0.08 -0.20 0.06 68 1 0.13 -0.16 -0.09 0.20 0.04 0.00 0.27 0.04 0.06 69 1 -0.45 0.19 0.09 -0.29 0.27 -0.14 -0.07 0.18 -0.15 25 26 27 A A A Frequencies -- 188.6912 203.2059 205.6543 Red. masses -- 3.4941 3.0369 2.4109 Frc consts -- 0.0733 0.0739 0.0601 IR Inten -- 2.4854 0.8546 2.2548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 0.05 -0.04 0.05 0.01 0.00 0.00 2 6 0.05 0.03 0.00 0.00 -0.03 0.01 0.01 0.00 0.01 3 6 0.02 0.03 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.04 0.00 -0.02 0.00 0.00 0.00 5 6 -0.04 0.03 -0.07 0.06 -0.02 0.03 0.00 0.00 0.00 6 1 0.02 0.03 -0.02 0.03 0.00 -0.01 0.00 -0.01 0.00 7 1 -0.03 -0.04 -0.01 0.05 0.04 -0.02 0.00 0.00 0.00 8 1 -0.10 0.05 -0.10 0.07 0.00 0.04 -0.01 0.01 -0.01 9 1 0.06 0.04 0.00 -0.02 -0.07 0.01 0.02 0.00 0.01 10 8 0.09 -0.03 -0.03 0.03 -0.06 0.05 0.01 0.00 0.00 11 8 0.05 0.05 0.02 0.00 0.01 0.03 0.00 0.00 0.02 12 8 0.01 0.05 0.03 0.06 -0.08 -0.03 -0.01 0.01 0.00 13 1 0.03 0.05 0.04 0.00 -0.03 -0.07 0.01 0.00 0.02 14 8 0.03 0.01 0.02 0.03 0.03 -0.07 0.01 0.01 0.00 15 1 0.06 -0.01 0.04 0.02 0.02 -0.13 0.01 0.00 -0.01 16 6 0.03 -0.01 -0.03 0.02 -0.02 0.00 0.01 0.00 0.00 17 8 -0.02 -0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.06 0.02 0.00 -0.03 0.00 -0.05 0.01 0.00 -0.01 19 6 -0.05 -0.11 0.02 -0.01 -0.03 -0.03 0.00 -0.02 0.00 20 1 -0.04 -0.14 0.02 -0.01 -0.08 -0.03 -0.01 -0.06 0.02 21 1 -0.10 -0.10 0.06 -0.06 -0.01 -0.06 -0.04 -0.01 -0.02 22 1 -0.02 -0.14 0.01 0.01 -0.01 -0.02 0.03 0.00 0.01 23 6 -0.01 -0.03 0.01 -0.07 0.04 0.00 -0.02 -0.04 -0.02 24 6 -0.04 -0.04 0.02 0.01 0.01 -0.04 -0.04 0.04 0.00 25 6 -0.04 -0.05 -0.02 -0.03 0.01 -0.01 -0.02 0.04 0.02 26 6 -0.06 -0.02 -0.02 -0.03 0.02 0.00 -0.01 0.00 0.02 27 6 -0.02 0.01 0.01 -0.03 0.02 0.02 -0.02 -0.02 0.01 28 1 -0.02 -0.03 0.00 -0.10 0.04 -0.04 -0.04 -0.05 -0.02 29 1 -0.01 -0.10 -0.03 -0.03 0.04 0.00 0.01 0.03 0.02 30 1 -0.06 -0.01 -0.04 -0.04 0.02 0.00 0.03 0.01 0.02 31 1 -0.05 0.05 0.02 -0.05 0.02 0.03 -0.04 -0.02 0.03 32 1 -0.05 -0.05 0.01 0.04 0.03 -0.02 -0.06 0.07 -0.04 33 8 0.00 -0.05 0.02 -0.01 0.01 -0.03 0.00 -0.03 -0.04 34 8 -0.04 0.00 0.05 0.03 -0.01 -0.07 -0.05 0.06 0.03 35 8 -0.07 -0.02 -0.09 -0.05 -0.03 0.00 -0.02 0.10 -0.02 36 1 -0.05 -0.02 -0.13 -0.04 -0.01 -0.01 0.00 0.09 -0.04 37 8 -0.09 -0.03 -0.05 -0.04 0.02 0.00 -0.02 -0.05 0.00 38 1 -0.06 -0.03 -0.01 -0.02 0.02 0.02 -0.02 -0.07 0.03 39 6 -0.03 -0.02 0.04 -0.06 0.06 0.01 0.00 -0.02 -0.01 40 8 -0.02 -0.01 0.04 -0.08 -0.04 0.02 -0.01 -0.01 -0.01 41 8 -0.04 -0.04 0.05 0.03 0.14 -0.02 0.05 0.01 0.02 42 6 -0.01 -0.01 0.06 0.00 -0.01 0.19 0.01 0.02 -0.01 43 1 0.07 0.06 0.09 0.39 0.25 0.31 0.18 0.21 0.06 44 1 -0.05 -0.06 0.13 -0.17 -0.22 0.53 -0.06 -0.13 0.16 45 1 -0.04 -0.01 -0.03 -0.12 -0.01 -0.18 -0.05 0.01 -0.24 46 6 0.01 0.04 0.02 0.02 0.01 -0.01 0.01 0.01 0.03 47 6 0.04 0.02 -0.01 0.00 -0.01 0.01 0.00 0.04 0.01 48 6 0.03 0.02 -0.01 0.02 0.00 0.00 -0.03 0.03 0.00 49 6 -0.01 0.04 0.01 0.02 0.00 0.00 -0.03 0.03 -0.02 50 6 -0.03 0.05 0.05 0.04 -0.01 -0.05 -0.04 0.04 0.04 51 1 -0.04 -0.05 -0.03 0.04 0.05 -0.01 0.01 -0.04 0.04 52 1 0.04 0.02 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 53 1 -0.04 0.05 -0.03 0.03 -0.04 0.03 -0.03 0.11 -0.07 54 1 -0.03 0.07 0.04 0.07 -0.02 -0.06 -0.05 0.06 0.03 55 1 -0.02 0.01 -0.09 0.02 -0.02 0.02 0.00 0.07 0.01 56 8 0.17 0.06 -0.04 -0.03 -0.01 0.02 0.04 0.04 0.00 57 8 0.00 -0.02 0.10 0.01 0.00 -0.01 0.03 0.02 0.01 58 1 0.03 0.03 0.15 0.01 -0.01 -0.01 0.02 0.01 0.00 59 8 0.02 0.01 -0.04 0.03 0.01 0.03 -0.05 0.04 -0.04 60 1 -0.01 -0.02 -0.11 0.04 0.03 0.07 -0.06 0.02 -0.12 61 8 0.00 0.03 -0.01 -0.03 0.04 0.02 0.03 -0.06 -0.09 62 1 -0.02 0.01 -0.02 -0.06 0.08 -0.06 0.07 -0.13 0.02 63 6 0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 64 8 -0.03 0.00 -0.04 0.00 -0.01 0.01 0.05 -0.02 0.00 65 8 0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 -0.09 0.04 66 6 0.01 0.04 -0.04 -0.01 0.01 0.00 0.02 -0.13 0.04 67 1 -0.18 -0.32 0.06 -0.01 -0.01 0.00 0.20 0.21 -0.01 68 1 0.41 0.10 0.09 0.01 0.02 0.01 -0.35 -0.23 -0.14 69 1 -0.17 0.35 -0.26 -0.01 0.03 -0.01 0.20 -0.44 0.28 28 29 30 A A A Frequencies -- 211.9135 217.9034 229.0155 Red. masses -- 1.9620 1.8088 1.1335 Frc consts -- 0.0519 0.0506 0.0350 IR Inten -- 2.8053 0.6867 0.8318 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 9 1 -0.01 0.01 0.00 0.04 -0.02 0.02 0.00 -0.01 0.00 10 8 0.01 -0.01 0.00 0.03 -0.02 0.01 0.00 -0.01 0.01 11 8 0.01 0.01 -0.02 0.00 0.00 0.05 0.00 0.00 0.01 12 8 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 0.00 13 1 0.02 -0.01 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 14 8 0.00 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 15 1 0.00 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 -0.02 16 6 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 19 6 0.00 -0.01 0.00 -0.02 -0.05 -0.01 -0.01 0.01 -0.03 20 1 0.00 -0.01 0.00 -0.04 -0.18 0.04 0.09 0.48 -0.30 21 1 -0.01 -0.01 0.01 -0.12 -0.02 -0.09 0.29 -0.12 0.43 22 1 0.00 -0.01 0.00 0.07 0.01 0.03 -0.41 -0.34 -0.22 23 6 0.01 0.00 0.01 -0.06 -0.01 0.00 0.00 0.01 0.00 24 6 0.01 -0.03 0.01 -0.01 0.02 -0.03 0.01 -0.01 -0.01 25 6 -0.01 -0.04 -0.01 -0.03 0.02 0.01 0.01 -0.01 0.00 26 6 -0.02 -0.01 -0.01 -0.03 0.00 0.03 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 -0.04 -0.01 0.04 0.00 0.01 0.00 28 1 0.03 0.01 0.03 -0.06 -0.01 0.01 -0.01 0.00 -0.01 29 1 -0.02 -0.04 -0.01 -0.01 0.04 0.01 0.00 0.00 0.00 30 1 -0.04 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 31 1 0.00 0.01 -0.02 -0.07 0.00 0.06 0.01 0.01 0.00 32 1 0.03 -0.06 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.01 33 8 -0.04 0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 -0.01 34 8 0.02 -0.01 -0.02 0.01 0.01 -0.06 0.00 0.01 0.00 35 8 -0.02 -0.06 0.00 -0.05 0.00 -0.01 0.00 -0.03 0.01 36 1 -0.01 -0.03 -0.01 -0.03 0.01 -0.04 0.01 -0.01 0.00 37 8 -0.04 0.02 -0.02 -0.02 -0.05 0.02 0.00 0.01 -0.01 38 1 -0.02 0.03 -0.03 -0.03 -0.06 0.06 0.02 0.01 0.01 39 6 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 0.01 40 8 0.01 0.01 0.02 0.04 0.04 0.01 0.00 0.00 0.01 41 8 -0.02 -0.02 0.02 0.02 0.04 -0.01 -0.01 0.01 0.00 42 6 0.00 0.00 0.01 0.02 0.01 0.00 0.00 -0.01 0.03 43 1 -0.12 -0.11 -0.04 -0.34 -0.37 -0.14 -0.05 -0.08 0.01 44 1 0.05 0.11 -0.10 0.15 0.34 -0.33 0.02 0.06 -0.02 45 1 0.06 0.00 0.16 0.19 0.01 0.48 0.03 0.00 0.12 46 6 0.01 0.04 -0.01 0.03 0.01 0.00 0.01 0.01 0.00 47 6 0.03 -0.02 -0.01 0.00 0.02 0.02 0.00 0.01 0.00 48 6 0.05 0.00 -0.02 -0.01 0.01 0.01 -0.02 0.01 0.01 49 6 0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 50 6 0.03 0.03 -0.02 0.02 0.00 -0.04 0.00 0.01 0.00 51 1 0.00 0.05 -0.03 0.05 0.04 0.02 0.01 0.00 0.00 52 1 0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 53 1 0.00 -0.04 0.00 0.03 0.01 0.01 0.00 0.01 0.00 54 1 0.04 0.04 -0.03 0.04 0.01 -0.05 0.00 0.01 0.00 55 1 0.01 -0.05 -0.05 0.01 0.04 0.04 -0.01 0.03 0.00 56 8 0.05 0.03 0.00 -0.03 0.00 0.02 0.01 0.01 0.00 57 8 0.00 -0.04 0.06 0.03 0.02 -0.02 0.01 0.00 0.00 58 1 0.03 -0.03 0.12 0.01 -0.01 -0.04 0.01 -0.01 0.00 59 8 0.08 -0.02 0.03 -0.02 0.04 0.01 -0.03 0.01 -0.01 60 1 0.07 -0.02 0.08 0.00 0.05 0.00 -0.03 0.00 -0.04 61 8 -0.03 0.09 0.04 -0.02 0.01 -0.03 -0.02 -0.01 -0.02 62 1 -0.07 0.16 -0.06 -0.04 0.01 -0.06 -0.01 -0.02 -0.01 63 6 -0.02 0.03 -0.01 0.02 -0.02 0.01 0.00 0.00 0.00 64 8 -0.01 0.04 -0.04 0.02 -0.02 0.02 0.00 0.00 0.00 65 8 -0.03 -0.01 0.00 -0.01 -0.05 0.02 0.00 -0.02 0.01 66 6 -0.09 -0.04 -0.04 0.04 -0.02 0.03 0.01 -0.01 0.00 67 1 0.12 0.35 -0.14 0.00 -0.10 0.06 0.01 -0.01 0.01 68 1 -0.55 -0.14 -0.22 0.13 -0.01 0.05 0.00 -0.01 0.00 69 1 0.11 -0.40 0.25 0.00 0.04 -0.02 0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 233.4494 236.2514 242.3818 Red. masses -- 3.6779 5.1923 5.2122 Frc consts -- 0.1181 0.1707 0.1804 IR Inten -- 9.3654 10.9570 0.5270 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 -0.02 -0.01 0.01 2 6 0.02 0.01 0.00 0.00 0.00 0.03 -0.05 0.00 -0.05 3 6 0.01 0.00 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.02 4 6 -0.01 0.00 0.02 0.01 0.02 0.00 0.01 -0.03 -0.02 5 6 -0.02 0.01 0.00 0.02 0.00 0.01 0.03 -0.04 0.02 6 1 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 0.00 7 1 -0.02 -0.01 0.04 0.02 0.02 -0.01 0.02 0.00 -0.03 8 1 -0.04 0.01 -0.01 0.03 0.00 0.01 0.07 -0.05 0.05 9 1 0.00 0.03 0.00 0.04 -0.02 0.03 -0.09 0.00 -0.06 10 8 0.02 0.00 0.00 0.01 -0.01 0.01 -0.06 0.02 -0.01 11 8 0.02 -0.02 -0.03 -0.02 0.00 0.08 -0.01 0.03 -0.09 12 8 -0.03 0.05 0.03 0.02 -0.02 -0.03 0.01 -0.03 0.03 13 1 0.10 -0.06 0.13 -0.03 0.00 -0.06 0.06 -0.06 0.06 14 8 -0.01 0.01 0.01 0.02 0.03 -0.01 0.00 -0.01 -0.06 15 1 -0.01 0.01 -0.01 0.03 0.02 -0.02 -0.01 -0.02 -0.10 16 6 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.02 17 8 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 18 8 0.02 0.00 0.00 -0.01 -0.01 -0.03 -0.03 -0.01 0.02 19 6 0.00 0.00 0.00 -0.03 -0.06 -0.03 0.04 0.06 0.03 20 1 0.04 0.19 -0.11 0.02 0.13 -0.17 -0.01 -0.07 0.14 21 1 0.12 -0.06 0.20 0.06 -0.11 0.19 -0.01 0.09 -0.14 22 1 -0.16 -0.16 -0.09 -0.21 -0.23 -0.12 0.18 0.19 0.10 23 6 0.03 -0.07 0.02 -0.07 -0.03 -0.02 0.09 -0.04 0.01 24 6 -0.01 0.04 0.02 -0.06 0.06 0.00 0.06 0.05 -0.01 25 6 -0.05 0.05 0.02 -0.05 0.09 0.01 -0.01 0.07 0.01 26 6 -0.04 -0.02 0.01 -0.03 0.01 0.04 0.00 0.05 -0.03 27 6 -0.01 -0.06 -0.02 -0.05 0.00 0.06 0.05 0.03 -0.04 28 1 0.12 -0.05 0.09 -0.13 -0.07 -0.04 0.00 -0.08 -0.03 29 1 0.00 0.01 0.01 0.04 0.03 -0.01 0.02 0.03 0.00 30 1 0.02 -0.03 0.05 0.01 0.02 0.03 0.07 0.06 -0.03 31 1 -0.01 -0.05 -0.02 -0.09 0.00 0.09 0.10 0.04 -0.09 32 1 0.10 0.08 0.10 -0.08 0.16 -0.08 0.04 0.16 -0.10 33 8 -0.13 0.05 0.06 0.05 -0.05 -0.08 0.23 -0.09 -0.09 34 8 0.06 -0.01 -0.09 -0.05 -0.04 0.06 0.06 0.01 0.01 35 8 -0.04 0.12 -0.05 -0.01 0.25 -0.10 -0.01 0.15 -0.07 36 1 -0.04 0.08 -0.05 -0.05 0.11 -0.07 -0.01 0.08 -0.08 37 8 -0.07 -0.04 -0.03 -0.01 -0.07 0.04 -0.07 0.00 -0.13 38 1 -0.06 -0.04 -0.01 -0.01 -0.10 0.12 -0.08 -0.01 -0.11 39 6 0.04 -0.09 0.03 -0.01 0.00 -0.02 0.01 -0.04 0.10 40 8 0.02 -0.01 0.01 0.02 0.02 -0.02 -0.04 -0.02 0.10 41 8 0.05 -0.11 0.11 0.04 0.04 -0.02 -0.05 -0.10 0.19 42 6 0.01 0.02 -0.09 0.01 0.01 -0.03 -0.01 -0.04 0.18 43 1 0.14 0.28 -0.01 -0.11 -0.11 -0.07 -0.15 -0.29 0.11 44 1 -0.03 -0.18 0.06 0.05 0.10 -0.13 0.03 0.18 0.04 45 1 -0.07 0.01 -0.38 0.06 0.01 0.12 0.09 -0.03 0.47 46 6 0.04 0.00 -0.03 -0.08 -0.06 0.01 0.02 0.00 -0.02 47 6 -0.01 -0.02 0.01 0.03 -0.07 -0.04 -0.02 0.00 0.00 48 6 0.02 0.00 -0.01 0.11 -0.03 -0.03 -0.03 -0.01 0.01 49 6 0.04 -0.01 -0.03 0.04 -0.02 0.04 0.00 -0.02 0.01 50 6 0.06 -0.02 -0.10 -0.04 -0.05 0.07 0.04 0.00 -0.02 51 1 0.09 0.08 0.01 -0.10 -0.09 -0.02 0.02 0.04 -0.02 52 1 -0.01 -0.03 -0.02 0.08 -0.02 -0.02 -0.01 0.01 0.02 53 1 0.05 -0.08 0.03 -0.02 -0.03 -0.01 0.02 -0.04 0.04 54 1 0.08 -0.02 -0.11 -0.04 -0.08 0.09 0.03 0.00 -0.01 55 1 0.03 -0.05 0.06 0.03 -0.19 -0.06 -0.02 0.02 0.01 56 8 -0.10 -0.03 0.04 -0.02 -0.06 -0.01 -0.02 0.00 0.00 57 8 0.00 0.00 -0.04 -0.09 0.01 0.01 0.00 0.00 -0.03 58 1 -0.01 -0.02 -0.06 -0.08 0.15 0.04 -0.01 -0.01 -0.04 59 8 0.05 0.03 0.05 0.15 -0.10 0.01 -0.04 0.00 -0.01 60 1 0.12 0.11 0.19 0.15 -0.07 0.15 -0.05 -0.01 -0.05 61 8 -0.06 0.09 0.02 0.14 -0.01 0.13 -0.06 0.00 -0.02 62 1 -0.11 0.18 -0.13 0.14 -0.03 0.15 -0.08 0.02 -0.06 63 6 0.02 -0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 64 8 0.02 -0.03 0.03 -0.02 0.04 -0.02 0.00 0.01 0.00 65 8 0.00 -0.01 -0.01 -0.01 0.07 -0.03 -0.04 -0.01 0.00 66 6 0.05 -0.02 0.04 -0.07 0.07 -0.05 -0.02 0.01 0.00 67 1 -0.01 -0.12 0.07 -0.03 0.14 -0.10 -0.01 0.02 -0.02 68 1 0.18 0.00 0.08 -0.17 0.07 -0.05 -0.04 0.00 -0.01 69 1 -0.01 0.08 -0.04 -0.04 0.01 0.00 -0.02 0.00 0.01 34 35 36 A A A Frequencies -- 266.4553 267.4356 277.9449 Red. masses -- 4.5721 4.6823 4.1697 Frc consts -- 0.1913 0.1973 0.1898 IR Inten -- 1.6270 3.4128 8.2438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 0.03 0.00 0.06 0.00 0.00 0.01 2 6 0.05 -0.03 -0.03 -0.01 0.05 -0.01 -0.02 0.01 0.00 3 6 0.00 -0.05 0.02 0.00 0.01 0.06 0.00 0.02 -0.01 4 6 -0.02 -0.06 0.01 0.02 0.02 0.05 0.00 0.01 0.00 5 6 -0.05 0.00 -0.04 0.06 -0.03 0.10 0.01 0.00 0.01 6 1 -0.03 -0.11 0.01 -0.01 0.00 0.09 0.01 0.03 0.00 7 1 -0.04 -0.08 0.04 0.03 0.06 0.07 0.01 0.02 -0.01 8 1 -0.13 0.02 -0.08 0.15 -0.12 0.16 0.02 0.01 0.01 9 1 0.01 0.01 -0.03 -0.05 0.08 -0.01 -0.02 0.00 0.00 10 8 0.08 -0.06 -0.01 -0.09 0.13 0.00 -0.01 0.01 0.01 11 8 0.06 -0.04 -0.10 -0.03 -0.03 -0.06 -0.01 0.02 0.00 12 8 -0.08 0.06 0.10 -0.05 0.13 0.19 0.02 -0.01 -0.03 13 1 -0.03 0.14 0.11 -0.01 0.25 0.18 0.04 -0.07 -0.01 14 8 -0.01 -0.04 -0.02 0.10 0.16 -0.14 -0.01 0.00 0.01 15 1 -0.03 -0.04 -0.08 0.06 0.09 -0.45 0.01 0.01 0.05 16 6 0.01 0.04 0.00 0.02 -0.05 -0.01 0.00 -0.01 0.00 17 8 0.00 0.04 0.02 -0.01 -0.06 -0.01 0.00 -0.01 0.00 18 8 0.06 0.06 0.05 -0.05 -0.05 -0.07 -0.01 -0.01 -0.01 19 6 0.06 0.13 0.02 -0.12 -0.21 -0.03 -0.01 -0.02 0.00 20 1 0.04 0.18 0.05 -0.08 -0.32 -0.07 -0.01 -0.03 -0.01 21 1 0.14 0.11 -0.01 -0.26 -0.18 0.00 -0.03 -0.02 0.00 22 1 0.05 0.16 0.04 -0.09 -0.24 -0.05 -0.01 -0.02 0.00 23 6 -0.05 -0.04 -0.08 0.01 -0.01 -0.02 0.02 0.01 0.02 24 6 -0.08 0.00 -0.05 0.00 -0.01 -0.02 0.03 0.00 0.00 25 6 -0.01 -0.01 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.00 26 6 0.02 -0.05 -0.04 0.03 0.00 -0.03 0.00 0.02 0.00 27 6 0.00 -0.10 -0.10 0.00 -0.02 -0.05 0.01 0.02 0.01 28 1 0.01 0.01 -0.08 0.03 -0.01 0.00 0.02 0.00 0.03 29 1 -0.05 0.03 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.01 30 1 -0.01 -0.11 0.03 0.01 -0.02 -0.01 0.01 0.03 -0.02 31 1 -0.02 -0.11 -0.07 0.02 -0.04 -0.06 0.02 0.02 0.00 32 1 -0.10 -0.02 -0.06 -0.02 -0.03 -0.02 0.01 -0.03 0.01 33 8 -0.11 -0.02 -0.05 -0.02 0.00 -0.01 0.01 0.01 0.01 34 8 -0.10 0.04 -0.03 -0.02 0.02 0.00 0.01 0.06 -0.01 35 8 0.08 0.02 0.06 0.07 -0.02 0.04 -0.03 -0.08 0.00 36 1 0.04 0.06 0.12 0.04 0.00 0.08 0.01 -0.03 -0.05 37 8 0.02 0.08 0.01 0.04 0.05 0.00 0.00 -0.01 -0.02 38 1 0.06 0.12 -0.08 0.01 0.06 -0.08 -0.01 -0.02 0.00 39 6 -0.06 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 40 8 -0.03 0.03 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.01 41 8 0.01 0.05 0.04 0.00 -0.03 0.03 0.00 -0.02 0.01 42 6 0.00 -0.03 0.18 0.02 -0.02 0.01 0.00 0.00 -0.02 43 1 0.00 -0.24 0.13 0.03 -0.04 0.01 0.00 0.04 -0.01 44 1 -0.02 0.13 0.14 0.01 -0.01 0.02 0.00 -0.02 -0.01 45 1 0.04 -0.01 0.39 0.02 -0.02 0.03 -0.01 0.00 -0.05 46 6 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.03 0.03 0.03 47 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 48 6 0.04 0.00 -0.05 0.00 0.00 0.00 0.08 0.00 -0.03 49 6 -0.01 0.04 -0.04 -0.01 0.00 0.00 -0.01 0.02 -0.02 50 6 -0.07 0.02 0.01 -0.02 0.00 0.01 0.01 0.04 0.00 51 1 -0.02 -0.03 0.05 -0.01 -0.01 0.01 0.06 0.05 0.07 52 1 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.03 0.02 -0.01 53 1 -0.05 0.06 -0.09 -0.01 0.02 -0.02 -0.02 0.03 -0.04 54 1 -0.06 0.02 0.01 -0.01 0.00 0.01 0.00 0.06 0.00 55 1 0.03 -0.10 0.00 0.00 0.00 0.00 0.07 -0.14 -0.01 56 8 -0.06 -0.01 0.02 -0.01 0.00 0.00 -0.07 0.02 0.05 57 8 -0.04 0.02 0.00 0.00 0.00 0.00 -0.17 0.22 -0.01 58 1 -0.04 0.10 -0.01 0.00 0.00 0.00 -0.21 0.63 -0.08 59 8 0.09 -0.04 0.01 0.00 -0.01 0.00 0.09 -0.23 -0.08 60 1 0.12 0.01 0.20 -0.01 -0.02 -0.01 -0.12 -0.43 -0.23 61 8 0.08 0.01 0.00 0.03 -0.02 0.00 -0.07 0.00 -0.10 62 1 0.12 -0.02 0.09 0.06 -0.04 0.06 -0.06 -0.01 -0.08 63 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.04 -0.01 0.04 64 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.04 65 8 0.02 -0.04 0.01 0.00 0.00 0.00 0.04 -0.06 0.07 66 6 0.05 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.03 67 1 0.02 -0.10 0.07 -0.01 -0.03 0.01 0.00 -0.01 0.01 68 1 0.14 -0.04 0.03 0.03 0.00 0.01 0.00 0.02 0.05 69 1 0.03 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.02 0.02 37 38 39 A A A Frequencies -- 283.4447 288.5468 298.5728 Red. masses -- 2.3528 3.4927 1.7003 Frc consts -- 0.1114 0.1713 0.0893 IR Inten -- 21.7970 7.7409 69.6266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.03 0.02 0.00 0.05 -0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.04 -0.01 -0.02 -0.07 0.01 0.00 0.00 0.00 4 6 0.00 0.04 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 5 6 0.01 0.02 0.01 0.01 -0.08 0.00 0.00 -0.01 0.00 6 1 0.02 0.07 -0.01 -0.03 -0.09 0.01 0.00 0.00 0.00 7 1 0.01 0.05 -0.01 0.01 -0.08 -0.02 0.00 0.00 -0.01 8 1 0.03 0.03 0.02 0.04 -0.12 0.01 0.01 -0.01 0.00 9 1 -0.04 0.01 0.00 0.12 -0.05 0.01 0.01 -0.01 0.00 10 8 -0.02 0.01 0.02 -0.01 0.01 -0.05 0.00 0.00 0.00 11 8 -0.01 0.03 -0.01 0.02 -0.01 0.09 0.00 0.00 0.01 12 8 0.04 -0.03 -0.08 -0.05 0.02 0.15 0.00 0.00 0.00 13 1 0.03 -0.10 -0.07 -0.16 0.32 0.01 -0.04 0.04 -0.03 14 8 -0.02 0.01 0.06 0.06 -0.01 -0.15 0.00 0.00 -0.01 15 1 0.01 0.02 0.16 -0.01 -0.04 -0.40 0.00 0.00 -0.02 16 6 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 -0.01 -0.04 -0.01 0.02 0.00 0.00 0.00 18 8 -0.03 -0.03 -0.02 0.01 0.02 0.04 0.00 0.00 0.00 19 6 -0.03 -0.06 -0.02 0.04 0.11 0.04 0.00 0.01 0.00 20 1 -0.01 -0.09 -0.03 0.01 0.17 0.09 0.00 0.01 0.01 21 1 -0.07 -0.05 0.00 0.14 0.09 -0.01 0.01 0.00 0.00 22 1 -0.02 -0.07 -0.02 0.05 0.15 0.06 0.00 0.01 0.00 23 6 0.02 0.01 0.01 0.02 0.05 0.03 0.00 0.01 0.01 24 6 -0.01 -0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 0.02 25 6 0.02 -0.03 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 26 6 0.02 0.01 -0.02 -0.01 0.01 0.04 0.00 0.00 0.00 27 6 0.01 0.03 0.00 0.03 0.04 0.06 0.01 0.01 0.01 28 1 -0.02 -0.01 -0.01 -0.02 0.04 0.00 -0.01 0.00 -0.01 29 1 0.01 -0.05 -0.01 0.03 -0.02 0.03 0.00 -0.03 0.00 30 1 0.00 0.02 -0.04 0.00 0.03 0.03 -0.01 0.00 -0.01 31 1 0.02 0.03 -0.01 0.03 0.06 0.06 0.01 0.02 0.01 32 1 -0.07 -0.05 -0.02 0.00 0.02 0.01 -0.02 -0.01 0.00 33 8 0.06 -0.04 0.00 0.09 0.00 0.01 0.03 -0.02 0.01 34 8 -0.04 0.04 0.06 0.01 -0.01 0.06 -0.01 -0.01 0.03 35 8 0.04 -0.02 0.00 -0.09 -0.03 -0.05 0.01 0.01 -0.01 36 1 0.03 -0.01 0.01 -0.04 -0.03 -0.12 0.00 0.00 0.00 37 8 0.03 0.01 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 38 1 0.01 0.01 -0.03 -0.01 -0.04 0.08 0.00 0.01 0.00 39 6 0.01 0.00 0.01 0.01 0.03 -0.02 0.00 0.01 0.00 40 8 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 0.00 41 8 -0.01 -0.01 0.01 -0.02 0.03 -0.10 -0.01 0.01 -0.02 42 6 0.00 0.00 0.01 0.01 0.00 -0.08 0.00 0.00 -0.01 43 1 -0.02 0.00 0.00 0.00 0.07 -0.07 -0.01 0.01 -0.01 44 1 0.00 0.01 0.00 0.02 -0.05 -0.08 0.01 0.00 -0.01 45 1 0.00 0.00 0.01 0.01 -0.01 -0.14 0.01 0.00 -0.01 46 6 -0.05 0.01 0.01 -0.02 0.01 0.01 -0.04 0.01 -0.01 47 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 48 6 0.01 0.01 -0.06 0.01 0.00 -0.02 0.02 -0.01 -0.01 49 6 -0.02 0.04 -0.06 -0.01 0.01 -0.02 0.00 0.03 -0.03 50 6 -0.07 0.04 0.02 -0.01 0.02 0.02 -0.03 0.02 0.00 51 1 -0.03 -0.01 0.05 -0.01 0.00 0.02 -0.03 0.02 0.01 52 1 -0.02 -0.03 -0.08 0.01 0.00 -0.03 -0.04 -0.05 -0.01 53 1 -0.06 0.04 -0.09 -0.01 0.00 -0.02 -0.05 0.01 -0.05 54 1 -0.11 0.04 0.03 -0.04 0.02 0.02 -0.04 0.01 0.01 55 1 0.00 -0.06 0.01 0.00 -0.03 0.00 0.03 -0.05 0.02 56 8 -0.07 0.01 0.02 -0.02 0.01 0.01 -0.06 -0.01 0.02 57 8 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 58 1 -0.01 -0.07 -0.02 -0.03 0.03 -0.02 0.06 -0.08 0.09 59 8 0.06 0.01 -0.01 0.03 -0.01 -0.03 0.05 0.03 0.10 60 1 0.32 0.33 0.65 0.21 0.20 0.41 -0.32 -0.40 -0.75 61 8 -0.02 0.07 -0.01 -0.06 0.04 -0.02 0.01 0.07 0.01 62 1 -0.03 0.10 -0.05 -0.11 0.07 -0.11 0.00 0.09 -0.02 63 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.02 0.01 -0.05 64 8 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.04 65 8 0.00 -0.03 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.04 66 6 0.10 -0.08 0.04 0.04 -0.03 0.01 0.08 -0.07 0.02 67 1 0.06 -0.13 0.14 0.02 -0.06 0.06 0.05 -0.11 0.12 68 1 0.21 -0.11 0.01 0.09 -0.04 0.00 0.17 -0.10 -0.02 69 1 0.10 -0.05 0.00 0.03 -0.01 -0.01 0.08 -0.06 -0.01 40 41 42 A A A Frequencies -- 321.6024 335.7168 338.5436 Red. masses -- 5.6887 8.2061 6.8372 Frc consts -- 0.3467 0.5449 0.4617 IR Inten -- 5.8758 4.3794 11.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.03 -0.11 -0.01 0.00 -0.06 0.08 -0.04 2 6 -0.06 0.07 -0.06 0.16 0.04 0.07 0.08 -0.06 0.07 3 6 -0.03 0.06 -0.07 0.20 0.09 -0.05 0.07 -0.07 0.06 4 6 -0.01 -0.03 -0.09 0.11 -0.02 -0.06 0.04 -0.01 0.08 5 6 0.04 -0.06 0.00 0.06 -0.04 -0.03 -0.02 0.02 0.00 6 1 0.03 0.18 -0.06 0.18 0.03 -0.05 0.01 -0.17 0.08 7 1 0.02 -0.01 -0.16 0.09 0.01 0.01 0.00 -0.01 0.17 8 1 0.07 -0.03 0.02 0.15 0.05 0.04 -0.04 0.00 -0.01 9 1 -0.12 0.01 -0.07 0.19 -0.05 0.06 0.15 -0.02 0.08 10 8 0.03 -0.03 0.02 0.03 0.11 0.03 -0.02 0.05 -0.02 11 8 0.02 0.23 -0.05 0.14 0.01 0.10 0.01 -0.17 0.09 12 8 0.07 -0.02 0.07 0.12 0.23 -0.14 -0.04 0.03 -0.10 13 1 0.24 -0.16 0.20 0.31 -0.04 0.03 0.03 -0.13 -0.02 14 8 0.03 -0.03 -0.08 -0.02 -0.07 -0.06 -0.03 0.01 0.01 15 1 0.06 -0.06 -0.09 -0.08 0.01 0.00 -0.08 0.04 -0.04 16 6 -0.03 -0.04 0.02 -0.20 -0.11 0.03 -0.01 0.03 -0.02 17 8 -0.06 -0.03 0.00 -0.16 -0.14 0.04 0.02 0.00 0.01 18 8 -0.04 -0.02 0.01 -0.20 -0.26 0.05 0.01 -0.03 0.01 19 6 0.02 0.09 0.03 -0.02 0.09 0.08 -0.01 -0.05 0.00 20 1 -0.01 0.18 0.06 -0.07 0.25 0.16 0.00 -0.08 -0.02 21 1 0.14 0.06 0.00 0.20 0.04 0.01 -0.06 -0.03 0.01 22 1 0.00 0.12 0.04 -0.04 0.15 0.11 0.00 -0.06 -0.01 23 6 -0.02 -0.03 0.01 -0.01 -0.01 -0.02 0.07 0.03 -0.01 24 6 -0.01 0.04 -0.05 -0.03 -0.02 -0.01 0.02 0.10 -0.04 25 6 0.02 0.03 -0.07 -0.01 -0.03 0.00 0.02 0.04 -0.02 26 6 -0.01 0.08 -0.02 0.00 -0.04 -0.01 0.02 0.00 0.02 27 6 -0.07 0.10 0.05 0.03 -0.02 0.02 0.08 -0.04 -0.01 28 1 0.00 -0.07 0.10 0.01 0.01 -0.03 0.09 0.04 0.01 29 1 0.00 0.08 -0.06 -0.01 -0.03 0.00 0.09 0.11 0.01 30 1 -0.01 0.16 -0.14 -0.04 -0.07 0.01 0.06 -0.04 0.09 31 1 -0.11 0.10 0.08 -0.07 0.04 0.08 0.11 -0.02 -0.04 32 1 -0.05 -0.05 -0.03 0.00 -0.01 0.01 -0.08 0.02 -0.09 33 8 -0.09 0.08 -0.02 -0.06 0.00 0.00 0.05 0.09 -0.06 34 8 -0.06 0.15 -0.02 -0.01 -0.06 -0.04 -0.06 0.30 0.02 35 8 -0.07 -0.15 -0.03 0.07 0.06 0.02 -0.16 -0.16 -0.09 36 1 -0.05 -0.14 -0.05 0.03 0.06 0.07 -0.08 -0.17 -0.21 37 8 0.14 -0.14 0.04 -0.07 0.07 -0.04 -0.08 0.07 -0.07 38 1 0.11 -0.22 0.27 0.02 0.13 -0.06 -0.07 0.10 -0.16 39 6 0.02 -0.07 0.02 -0.02 0.00 -0.02 0.02 -0.01 0.00 40 8 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 0.01 -0.01 41 8 0.04 -0.09 0.12 -0.01 0.01 -0.01 0.01 -0.02 0.05 42 6 0.01 0.00 -0.02 -0.01 0.00 0.04 0.00 -0.01 0.03 43 1 0.01 0.03 -0.01 0.02 -0.04 0.04 0.03 -0.02 0.03 44 1 0.01 -0.01 -0.01 -0.02 0.03 0.05 -0.02 0.00 0.05 45 1 0.01 0.00 -0.04 -0.02 0.01 0.08 -0.01 0.00 0.04 46 6 -0.01 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.09 -0.03 47 6 0.00 -0.03 0.01 -0.01 0.02 -0.01 0.02 -0.08 0.01 48 6 0.02 -0.01 0.00 -0.02 0.01 -0.01 0.07 -0.03 0.01 49 6 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 50 6 -0.04 0.01 0.03 0.00 -0.01 -0.03 -0.06 0.01 0.07 51 1 -0.01 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.12 -0.04 52 1 0.02 -0.02 -0.01 -0.04 0.02 0.00 0.10 -0.09 -0.02 53 1 -0.05 0.04 -0.03 0.01 0.00 0.00 -0.09 0.03 -0.07 54 1 -0.07 -0.03 0.07 0.03 0.02 -0.05 -0.14 -0.06 0.14 55 1 0.01 -0.03 0.01 -0.01 0.03 -0.02 0.03 -0.10 0.02 56 8 -0.02 -0.04 0.00 0.01 0.03 -0.01 -0.01 -0.13 -0.01 57 8 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 58 1 0.02 -0.07 0.02 0.01 -0.01 0.02 -0.01 -0.04 -0.06 59 8 0.02 0.03 0.03 -0.01 -0.03 -0.01 0.07 0.13 0.07 60 1 0.01 0.01 -0.05 -0.03 -0.04 0.02 0.08 0.11 -0.16 61 8 0.09 -0.03 0.05 0.02 0.00 0.01 0.02 -0.02 0.00 62 1 0.15 -0.08 0.17 0.04 0.00 0.03 0.08 -0.06 0.10 63 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.04 0.01 64 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 -0.04 0.05 65 8 -0.01 0.02 -0.02 0.01 -0.01 0.02 -0.02 0.03 -0.02 66 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.07 0.05 -0.01 67 1 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.04 0.07 -0.13 68 1 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.14 0.10 0.04 69 1 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.08 0.06 0.00 43 44 45 A A A Frequencies -- 343.5799 353.8224 365.2550 Red. masses -- 5.3430 5.1379 6.0820 Frc consts -- 0.3716 0.3790 0.4781 IR Inten -- 13.6845 6.6650 10.5608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.01 -0.01 -0.03 0.03 -0.05 0.00 2 6 0.02 -0.03 0.04 -0.01 -0.01 0.04 -0.02 0.01 0.01 3 6 0.02 -0.04 0.03 -0.04 -0.03 0.02 -0.05 0.02 -0.03 4 6 0.01 -0.01 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.04 5 6 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.03 -0.01 6 1 -0.01 -0.07 0.05 -0.04 -0.02 0.03 -0.02 0.05 -0.05 7 1 -0.01 -0.01 0.08 -0.01 -0.02 0.01 -0.01 0.00 -0.09 8 1 -0.03 -0.02 -0.01 0.00 -0.07 -0.01 0.03 -0.04 0.00 9 1 0.07 -0.01 0.04 0.08 0.00 0.05 0.03 -0.02 0.01 10 8 -0.01 0.01 -0.02 -0.01 0.00 -0.03 0.01 -0.02 -0.01 11 8 -0.01 -0.07 0.07 -0.02 0.02 0.13 -0.02 0.06 0.09 12 8 -0.02 -0.01 -0.04 -0.02 -0.08 -0.01 0.01 -0.04 0.03 13 1 0.06 -0.14 0.03 -0.04 -0.09 -0.02 -0.06 0.06 -0.03 14 8 0.00 0.01 0.00 0.03 0.02 -0.03 0.03 0.01 -0.01 15 1 -0.03 0.02 -0.06 0.00 0.00 -0.13 0.06 -0.03 0.00 16 6 0.01 0.02 -0.02 0.02 0.01 -0.02 0.01 -0.02 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 18 8 0.02 0.01 0.00 0.04 0.05 0.00 0.01 0.03 0.00 19 6 0.00 -0.02 0.00 0.01 0.01 0.00 0.02 0.03 0.01 20 1 0.00 -0.03 -0.01 0.01 0.00 0.02 0.00 0.05 0.03 21 1 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.05 0.03 -0.02 22 1 0.01 -0.02 -0.01 0.03 0.02 0.01 0.03 0.05 0.02 23 6 0.02 0.01 0.00 -0.04 0.00 0.03 -0.11 -0.05 0.03 24 6 0.04 0.05 -0.06 0.02 -0.03 0.01 0.03 -0.07 0.06 25 6 -0.01 0.04 -0.04 0.04 -0.04 -0.03 0.10 -0.08 0.03 26 6 -0.01 0.01 -0.01 -0.02 0.03 -0.04 0.01 0.02 -0.02 27 6 0.01 0.00 0.01 -0.04 0.07 0.06 -0.06 0.03 0.06 28 1 0.04 0.00 0.05 -0.10 -0.05 0.03 -0.17 -0.08 -0.01 29 1 0.01 0.10 -0.02 0.02 -0.08 -0.04 0.07 -0.18 0.00 30 1 -0.01 0.00 0.01 -0.07 0.04 -0.08 -0.03 0.04 -0.06 31 1 0.01 0.03 -0.01 -0.08 0.10 0.09 -0.14 0.00 0.15 32 1 0.06 0.04 -0.04 0.00 -0.07 0.02 0.02 -0.13 0.09 33 8 -0.01 0.09 -0.04 0.00 -0.04 0.01 -0.09 -0.13 0.05 34 8 0.03 0.00 -0.06 0.00 0.07 -0.04 0.00 0.19 -0.05 35 8 -0.07 -0.06 -0.03 0.10 0.01 -0.01 0.20 0.05 0.01 36 1 -0.05 -0.06 -0.05 0.04 -0.04 0.07 0.15 0.03 0.09 37 8 -0.03 0.03 -0.02 -0.09 0.09 -0.09 -0.15 0.11 -0.15 38 1 -0.02 0.04 -0.04 -0.04 0.13 -0.13 -0.09 0.16 -0.22 39 6 0.01 -0.03 0.00 0.01 -0.03 0.03 -0.02 -0.02 0.02 40 8 0.00 0.00 0.00 0.02 -0.03 0.03 0.02 -0.02 0.04 41 8 0.02 -0.03 0.06 0.01 -0.03 0.02 0.01 0.02 -0.02 42 6 0.01 0.00 0.01 0.01 0.00 -0.05 0.01 0.01 -0.06 43 1 0.02 0.01 0.01 -0.04 0.06 -0.05 -0.06 0.05 -0.06 44 1 0.00 0.00 0.02 0.03 -0.03 -0.08 0.04 -0.01 -0.10 45 1 0.01 0.00 0.00 0.02 -0.01 -0.10 0.04 0.00 -0.08 46 6 -0.02 0.09 -0.01 0.05 0.02 -0.01 0.03 -0.02 -0.03 47 6 -0.01 0.05 0.05 -0.09 0.05 -0.12 0.06 -0.06 0.11 48 6 -0.05 0.03 0.06 -0.11 0.04 -0.11 0.07 -0.05 0.10 49 6 0.02 0.01 0.10 -0.03 0.01 -0.07 0.02 -0.01 0.07 50 6 0.06 0.01 0.00 -0.02 0.02 -0.04 0.04 0.01 0.01 51 1 0.02 0.19 0.02 0.10 0.01 0.06 0.02 0.03 -0.06 52 1 -0.01 0.11 0.09 -0.22 0.08 -0.06 0.18 -0.08 0.06 53 1 0.08 0.05 0.14 -0.05 -0.01 -0.08 0.03 0.02 0.07 54 1 0.12 0.00 -0.02 -0.05 0.08 -0.07 0.03 -0.06 0.06 55 1 0.00 0.06 0.07 -0.11 0.04 -0.15 0.08 -0.04 0.15 56 8 -0.08 0.09 0.07 -0.08 0.12 -0.06 0.03 -0.13 0.07 57 8 0.03 -0.02 0.11 -0.03 -0.11 -0.03 0.02 0.07 0.01 58 1 0.02 0.02 0.10 0.06 -0.32 0.13 -0.09 0.28 -0.17 59 8 -0.09 -0.18 -0.10 -0.02 -0.07 0.01 -0.01 0.04 -0.01 60 1 -0.05 -0.10 0.22 -0.16 -0.20 -0.03 0.12 0.17 0.05 61 8 0.15 -0.07 0.10 0.15 0.05 0.10 -0.04 -0.09 -0.05 62 1 0.19 -0.18 0.24 0.23 0.05 0.21 0.07 -0.11 0.12 63 6 -0.06 0.05 -0.11 0.08 -0.04 0.06 -0.04 0.02 -0.06 64 8 -0.06 0.06 -0.12 0.06 -0.07 0.12 -0.03 0.03 -0.06 65 8 -0.09 0.04 -0.10 0.06 -0.06 0.06 -0.08 0.07 -0.08 66 6 0.13 -0.13 0.00 -0.05 0.07 0.05 0.02 -0.03 -0.04 67 1 0.09 -0.15 0.23 -0.03 0.06 -0.11 0.00 -0.03 0.03 68 1 0.28 -0.23 -0.11 -0.13 0.14 0.13 0.06 -0.06 -0.08 69 1 0.17 -0.16 -0.02 -0.08 0.11 0.04 0.03 -0.04 -0.04 46 47 48 A A A Frequencies -- 366.3324 387.3467 413.0488 Red. masses -- 4.5376 3.0296 2.0934 Frc consts -- 0.3588 0.2678 0.2104 IR Inten -- 6.7801 31.5222 84.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.06 0.06 -0.06 0.08 -0.09 0.00 2 6 0.00 -0.01 -0.08 -0.02 0.05 -0.01 -0.01 0.02 0.01 3 6 0.01 0.06 -0.09 0.03 -0.06 0.12 -0.01 0.00 0.04 4 6 -0.02 0.04 -0.08 0.05 -0.06 0.13 -0.05 0.05 0.05 5 6 0.01 0.04 0.00 -0.04 -0.02 0.02 0.00 -0.04 0.00 6 1 0.04 0.07 -0.15 -0.02 -0.04 0.26 -0.01 0.00 0.04 7 1 0.01 0.04 -0.15 0.00 -0.05 0.25 -0.07 0.05 0.10 8 1 0.05 0.12 0.02 -0.10 -0.06 -0.01 0.00 -0.14 0.00 9 1 -0.11 -0.06 -0.09 -0.07 0.17 0.00 0.01 0.07 0.02 10 8 0.01 -0.02 0.06 0.00 0.03 -0.03 0.00 0.01 -0.04 11 8 0.00 -0.03 -0.15 0.06 0.12 -0.11 -0.01 -0.04 -0.01 12 8 0.03 0.09 0.09 -0.02 -0.05 -0.09 -0.02 0.00 -0.03 13 1 -0.16 0.45 -0.11 0.22 -0.49 0.15 0.15 -0.27 0.14 14 8 -0.03 -0.04 0.06 0.00 0.03 -0.04 0.02 0.13 -0.02 15 1 0.06 -0.04 0.30 -0.23 0.11 -0.46 0.54 -0.17 0.59 16 6 0.00 -0.01 0.04 -0.02 0.03 -0.04 0.01 -0.07 -0.02 17 8 0.02 0.02 0.00 0.00 -0.01 0.01 -0.09 -0.07 -0.01 18 8 -0.06 -0.03 0.00 0.03 -0.01 0.01 0.03 0.03 -0.03 19 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 0.06 0.03 20 1 0.01 -0.02 -0.03 0.00 -0.01 0.00 -0.03 0.15 0.09 21 1 -0.03 -0.01 0.02 0.00 -0.01 0.01 0.15 0.03 -0.03 22 1 -0.02 -0.03 -0.02 0.00 -0.01 0.00 0.02 0.11 0.05 23 6 0.01 -0.02 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 24 6 0.06 -0.01 0.08 0.02 -0.04 0.07 0.01 0.00 0.01 25 6 0.05 -0.02 0.11 0.02 -0.03 0.07 0.00 0.00 0.02 26 6 0.02 -0.04 0.11 0.01 0.01 0.05 0.01 -0.01 0.01 27 6 0.05 -0.10 -0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.02 28 1 0.04 0.05 -0.08 -0.01 0.01 -0.05 0.02 0.01 -0.01 29 1 0.16 -0.08 0.09 0.06 -0.09 0.05 0.02 -0.01 0.02 30 1 0.10 -0.05 0.16 0.03 0.02 0.04 0.02 -0.02 0.03 31 1 0.11 -0.20 -0.03 -0.01 -0.05 0.03 0.03 -0.04 -0.02 32 1 0.06 -0.01 0.08 0.03 -0.03 0.07 0.01 0.01 0.01 33 8 0.01 -0.08 0.05 -0.02 -0.08 0.04 0.01 -0.01 0.01 34 8 0.05 0.16 -0.01 0.02 0.04 0.01 0.01 0.00 0.02 35 8 -0.07 -0.02 -0.08 0.00 0.02 -0.02 -0.02 0.00 -0.01 36 1 0.00 -0.08 -0.18 0.02 -0.01 -0.05 0.00 0.00 -0.03 37 8 -0.08 -0.09 0.00 -0.01 -0.07 0.02 -0.01 -0.01 0.00 38 1 -0.12 -0.10 -0.01 0.02 -0.10 0.14 -0.01 0.00 -0.01 39 6 -0.02 0.05 0.00 -0.02 0.03 -0.02 0.00 0.01 -0.02 40 8 0.00 0.01 0.00 -0.01 0.03 -0.02 -0.01 0.02 -0.03 41 8 -0.03 0.08 -0.10 -0.02 0.04 -0.07 -0.01 0.01 -0.02 42 6 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.01 0.00 0.02 43 1 -0.02 -0.01 0.00 0.01 -0.03 0.02 0.02 -0.03 0.02 44 1 0.00 0.01 -0.01 -0.02 0.03 0.03 -0.02 0.01 0.03 45 1 0.00 0.01 0.02 -0.02 0.01 0.06 -0.02 0.01 0.04 46 6 0.05 0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 47 6 -0.04 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 48 6 -0.04 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 49 6 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 50 6 0.04 0.02 0.00 0.02 0.01 0.00 0.01 0.00 0.01 51 1 0.09 0.07 0.01 0.03 0.02 0.00 0.01 0.00 0.00 52 1 -0.05 0.06 0.01 0.00 0.01 0.01 0.00 0.01 0.00 53 1 0.02 0.00 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 54 1 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 55 1 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 56 8 -0.07 0.04 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 57 8 0.00 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 58 1 0.02 -0.12 0.05 0.00 -0.01 0.00 0.01 -0.02 0.02 59 8 -0.03 -0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 60 1 -0.06 -0.08 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.01 61 8 0.09 -0.01 0.07 0.01 0.00 0.01 -0.01 0.00 0.00 62 1 0.12 -0.04 0.13 0.02 0.00 0.03 -0.01 0.00 -0.01 63 6 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 64 8 0.02 -0.03 0.03 0.01 -0.01 0.00 0.01 -0.01 0.01 65 8 -0.03 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.01 66 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 68 1 -0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.01 69 1 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 420.3568 427.7756 440.3438 Red. masses -- 2.1143 5.2487 2.3319 Frc consts -- 0.2201 0.5659 0.2664 IR Inten -- 87.2357 12.2233 13.2291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.02 0.02 -0.02 0.00 -0.05 0.06 -0.05 2 6 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 3 6 0.00 -0.03 -0.03 -0.01 0.01 0.01 0.03 -0.04 0.06 4 6 0.00 -0.08 -0.04 -0.01 0.03 0.02 0.07 -0.02 0.06 5 6 -0.02 0.00 0.05 0.00 0.00 0.00 0.03 -0.01 0.00 6 1 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.03 -0.07 0.16 7 1 0.00 -0.07 -0.03 -0.01 0.03 0.01 0.04 0.02 0.15 8 1 0.02 0.03 0.07 0.00 -0.03 0.00 0.00 -0.01 -0.02 9 1 0.02 -0.08 -0.02 -0.01 0.02 0.00 -0.01 0.06 0.01 10 8 -0.02 0.04 0.04 -0.01 0.00 -0.02 0.02 -0.02 -0.01 11 8 0.03 0.04 0.03 0.00 0.00 -0.02 0.03 0.03 -0.05 12 8 -0.03 0.02 0.03 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 13 1 0.30 -0.28 0.28 -0.07 0.04 -0.06 -0.38 0.34 -0.31 14 8 -0.04 -0.08 -0.12 0.01 0.04 0.04 -0.03 0.03 -0.08 15 1 0.41 -0.29 0.56 -0.06 0.06 -0.09 0.34 -0.15 0.46 16 6 0.01 0.06 0.01 0.00 -0.02 0.00 -0.04 0.03 -0.02 17 8 0.08 0.07 0.00 -0.02 -0.02 0.00 0.01 0.00 0.01 18 8 0.00 0.01 0.02 0.00 0.00 -0.01 -0.02 -0.04 0.02 19 6 0.00 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.01 0.00 20 1 0.03 -0.14 -0.08 -0.01 0.04 0.03 0.00 -0.02 -0.01 21 1 -0.13 -0.03 0.03 0.04 0.01 -0.01 -0.02 0.00 0.01 22 1 -0.01 -0.10 -0.05 0.01 0.03 0.02 -0.01 -0.01 0.00 23 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 0.03 24 6 0.00 -0.01 0.00 0.03 0.01 -0.01 -0.02 0.00 -0.01 25 6 0.02 -0.01 0.01 0.03 0.00 0.02 -0.04 0.01 -0.03 26 6 0.00 0.01 0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 27 6 0.01 0.02 0.04 0.02 -0.02 0.01 -0.02 0.00 -0.03 28 1 -0.01 -0.01 0.01 0.03 0.01 0.00 -0.03 0.03 -0.04 29 1 0.04 -0.01 0.01 0.09 0.01 0.02 -0.09 0.00 -0.03 30 1 0.00 0.01 0.01 0.03 -0.01 0.06 -0.02 0.00 -0.05 31 1 -0.02 0.01 0.07 0.04 -0.05 0.01 -0.02 0.04 -0.06 32 1 0.00 -0.02 0.00 0.04 0.00 0.00 -0.01 0.02 -0.01 33 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 34 8 0.00 -0.01 0.00 0.02 0.03 -0.03 -0.01 0.02 -0.04 35 8 0.02 0.00 -0.01 -0.01 -0.02 -0.03 -0.02 0.01 0.01 36 1 0.02 -0.01 0.00 -0.01 -0.07 -0.03 -0.03 0.03 0.03 37 8 -0.03 0.00 -0.01 -0.05 -0.02 -0.01 0.06 0.00 0.02 38 1 -0.03 0.00 0.00 -0.03 -0.02 0.02 0.04 -0.01 0.02 39 6 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.01 0.01 0.10 40 8 -0.01 0.02 -0.04 0.00 0.01 -0.01 0.03 -0.07 0.14 41 8 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.03 -0.01 42 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.05 43 1 0.04 -0.04 0.01 0.01 -0.01 0.01 -0.12 0.12 -0.05 44 1 -0.02 0.01 0.04 -0.01 0.00 0.02 0.08 -0.05 -0.13 45 1 -0.01 0.01 0.04 -0.01 0.00 0.01 0.06 -0.03 -0.14 46 6 -0.01 0.01 0.01 -0.04 0.09 0.04 0.01 0.00 -0.01 47 6 0.00 -0.01 0.00 -0.06 -0.10 -0.02 0.00 -0.01 0.02 48 6 0.00 -0.01 0.00 -0.04 -0.09 -0.02 -0.01 -0.01 0.01 49 6 0.00 -0.01 0.00 0.00 -0.06 -0.05 -0.01 0.01 -0.01 50 6 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 -0.03 51 1 -0.02 0.00 -0.01 -0.11 0.13 -0.09 0.01 0.00 -0.01 52 1 -0.01 -0.01 0.00 -0.06 -0.13 -0.03 -0.01 -0.04 -0.01 53 1 -0.01 -0.01 -0.01 -0.04 -0.11 -0.04 0.00 0.02 -0.01 54 1 0.00 0.01 -0.01 -0.01 0.10 -0.08 0.00 0.00 -0.03 55 1 -0.01 0.00 -0.01 -0.07 -0.07 -0.02 0.01 0.00 0.03 56 8 0.01 0.00 0.00 0.12 -0.04 0.01 0.02 -0.03 0.01 57 8 -0.01 0.00 -0.01 -0.07 -0.01 -0.19 0.00 0.01 0.00 58 1 -0.01 0.01 -0.03 -0.23 0.17 -0.44 -0.03 0.06 -0.05 59 8 0.00 0.00 0.01 -0.05 0.03 0.06 -0.02 -0.01 0.00 60 1 0.00 0.00 0.00 -0.01 0.05 -0.02 -0.01 0.01 0.02 61 8 0.00 0.00 0.01 0.07 0.00 0.11 0.03 0.01 0.01 62 1 0.00 0.01 0.01 0.15 0.03 0.17 0.05 0.00 0.04 63 6 -0.01 0.01 0.01 -0.05 0.13 0.09 0.01 0.01 0.00 64 8 -0.01 0.01 -0.01 -0.13 0.17 -0.12 -0.01 0.00 0.00 65 8 0.01 -0.01 0.02 0.14 -0.10 0.20 0.00 0.00 0.01 66 6 0.00 -0.01 0.00 0.04 -0.05 0.02 0.00 0.00 0.00 67 1 0.00 -0.01 0.03 0.01 -0.06 0.29 0.00 0.01 0.00 68 1 0.02 -0.02 -0.01 0.17 -0.20 -0.14 -0.01 0.00 -0.01 69 1 0.00 -0.01 0.00 0.09 -0.12 0.05 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 445.5940 457.5587 466.8896 Red. masses -- 2.6523 5.4186 6.3891 Frc consts -- 0.3103 0.6684 0.8206 IR Inten -- 22.5365 0.3597 21.3256 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.03 -0.03 0.03 -0.04 -0.01 0.00 -0.02 2 6 -0.04 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.01 0.02 -0.01 0.04 0.02 0.01 0.01 4 6 0.01 -0.03 0.00 0.06 0.00 0.02 0.04 -0.01 0.00 5 6 -0.04 0.02 -0.02 0.04 0.00 -0.03 0.02 0.00 -0.03 6 1 0.08 0.07 0.04 -0.01 -0.01 0.10 0.01 0.00 0.04 7 1 -0.01 -0.07 0.04 0.05 0.02 0.07 0.03 0.00 0.01 8 1 -0.11 0.10 -0.06 0.00 0.03 -0.05 -0.01 0.04 -0.05 9 1 -0.06 0.01 -0.01 0.00 0.03 0.02 0.04 -0.01 0.04 10 8 0.04 -0.06 0.04 0.03 -0.06 -0.01 0.02 -0.06 0.00 11 8 -0.10 -0.09 -0.01 -0.03 -0.01 0.02 -0.07 -0.06 0.08 12 8 0.02 0.13 0.00 0.00 0.00 0.00 0.01 0.03 0.01 13 1 0.54 -0.44 0.42 -0.23 0.26 -0.19 -0.07 0.13 -0.06 14 8 -0.01 -0.04 -0.02 -0.01 0.01 -0.04 -0.01 -0.01 -0.03 15 1 -0.11 0.02 -0.16 0.09 -0.03 0.15 0.02 -0.01 0.04 16 6 0.02 -0.01 0.01 -0.03 0.02 -0.01 -0.01 0.01 0.00 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.00 18 8 0.02 0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.01 0.01 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 21 1 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 -0.06 0.03 0.03 -0.07 -0.06 -0.02 -0.02 -0.05 -0.04 24 6 0.01 0.00 0.01 0.03 0.01 0.05 0.01 -0.04 0.16 25 6 -0.03 0.02 -0.02 0.00 0.04 0.01 -0.06 0.03 0.08 26 6 -0.01 0.02 -0.05 0.03 0.07 -0.05 0.06 0.14 -0.11 27 6 -0.05 0.00 -0.03 -0.07 0.01 -0.02 -0.07 0.07 -0.05 28 1 -0.11 0.03 -0.05 -0.09 -0.09 0.01 -0.09 -0.13 0.02 29 1 -0.09 0.00 -0.03 -0.07 -0.02 0.00 -0.20 -0.16 0.02 30 1 0.00 0.02 -0.05 0.07 0.10 -0.07 0.13 0.18 -0.16 31 1 -0.01 0.00 -0.08 -0.11 -0.03 0.04 -0.11 0.04 0.01 32 1 0.01 0.02 0.00 0.06 0.02 0.06 0.07 0.03 0.18 33 8 0.05 -0.04 -0.01 -0.08 -0.06 0.02 -0.05 -0.17 0.10 34 8 0.01 0.02 0.01 0.06 0.04 0.07 0.06 0.02 0.05 35 8 -0.03 0.00 0.01 -0.05 -0.01 0.01 -0.16 0.02 0.00 36 1 -0.04 0.01 0.02 -0.04 -0.04 -0.01 -0.08 0.02 -0.12 37 8 0.05 0.03 0.00 0.08 0.05 -0.05 0.21 0.09 -0.06 38 1 -0.04 0.01 -0.09 0.00 0.02 -0.10 0.01 0.03 -0.20 39 6 -0.02 0.03 0.06 -0.01 -0.04 -0.03 0.05 -0.02 -0.10 40 8 0.04 -0.07 0.11 -0.01 0.03 -0.05 -0.05 0.08 -0.17 41 8 -0.05 0.05 -0.04 0.03 -0.03 0.03 0.03 -0.07 0.03 42 6 0.03 -0.02 -0.07 -0.01 0.01 0.02 -0.02 0.01 0.06 43 1 -0.10 0.10 -0.06 0.04 -0.05 0.01 0.14 -0.15 0.06 44 1 0.08 -0.06 -0.13 -0.03 0.03 0.04 -0.10 0.07 0.15 45 1 0.06 -0.04 -0.14 -0.02 0.01 0.06 -0.07 0.03 0.17 46 6 0.01 0.02 0.00 -0.01 0.08 0.04 0.04 -0.02 -0.03 47 6 -0.01 -0.01 -0.01 -0.02 0.03 -0.15 -0.02 -0.04 0.08 48 6 0.00 -0.01 0.00 0.08 0.00 -0.04 -0.06 -0.02 0.04 49 6 0.00 -0.01 0.00 0.04 -0.16 0.10 0.03 0.08 -0.06 50 6 0.01 0.01 0.00 0.09 0.01 0.11 0.01 0.01 -0.04 51 1 0.01 0.03 0.00 0.01 0.14 0.05 0.03 -0.02 -0.04 52 1 0.00 0.00 0.00 0.10 0.22 0.06 -0.07 -0.12 -0.01 53 1 0.00 -0.03 0.00 -0.01 -0.24 0.11 0.07 0.12 -0.05 54 1 0.00 0.02 0.01 0.06 0.04 0.09 -0.05 0.00 -0.01 55 1 -0.01 -0.01 -0.01 -0.04 -0.07 -0.19 -0.02 0.03 0.10 56 8 0.00 0.01 0.00 -0.08 0.19 -0.04 0.05 -0.10 0.02 57 8 -0.01 -0.01 -0.02 -0.04 -0.07 -0.05 0.00 0.01 -0.01 58 1 -0.02 0.01 -0.04 0.06 -0.22 0.12 -0.09 0.11 -0.16 59 8 0.00 0.01 0.01 0.13 0.08 0.02 -0.11 -0.07 -0.01 60 1 0.00 0.01 -0.01 0.11 0.04 -0.14 -0.09 -0.04 0.07 61 8 -0.01 -0.01 0.01 -0.15 -0.19 0.02 0.10 0.14 0.00 62 1 0.03 0.00 0.05 -0.12 -0.15 0.02 0.02 0.15 -0.12 63 6 0.00 0.01 0.00 -0.04 0.01 0.00 0.03 0.01 0.00 64 8 -0.01 0.01 -0.01 -0.01 0.04 -0.02 0.00 -0.01 0.00 65 8 0.00 -0.01 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 66 6 0.00 -0.01 0.00 0.04 -0.02 0.02 -0.01 0.01 -0.01 67 1 0.00 -0.01 0.02 0.03 -0.02 0.09 -0.01 0.01 -0.03 68 1 0.02 -0.02 -0.01 0.07 -0.05 -0.02 -0.02 0.01 -0.01 69 1 0.00 0.00 0.01 0.05 -0.04 0.02 -0.02 0.01 -0.01 55 56 57 A A A Frequencies -- 480.2982 488.5502 502.6280 Red. masses -- 6.9194 2.6771 3.6742 Frc consts -- 0.9405 0.3765 0.5469 IR Inten -- 2.8025 15.6821 20.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.13 0.00 0.00 0.00 0.01 -0.04 0.08 2 6 0.12 0.00 0.04 0.00 0.00 0.01 -0.04 0.06 0.01 3 6 -0.03 -0.03 -0.11 0.01 0.00 0.00 0.08 0.02 0.05 4 6 -0.16 -0.05 -0.08 0.01 -0.01 -0.01 0.04 -0.10 0.03 5 6 -0.15 0.01 0.14 0.00 0.00 0.00 -0.13 0.05 0.03 6 1 0.00 -0.11 -0.29 0.00 0.00 0.01 0.04 0.04 0.19 7 1 -0.15 -0.15 -0.17 0.00 -0.01 0.00 -0.03 -0.18 0.15 8 1 0.01 -0.03 0.22 -0.01 0.02 -0.01 -0.19 0.20 0.00 9 1 0.14 -0.12 0.03 0.01 -0.01 0.01 -0.12 0.04 0.01 10 8 -0.06 0.30 0.08 0.00 0.00 0.01 0.02 0.05 0.12 11 8 0.17 0.02 0.02 -0.02 -0.02 0.02 -0.09 -0.02 -0.03 12 8 -0.01 -0.09 -0.06 0.00 0.01 0.00 0.06 0.05 -0.08 13 1 -0.09 -0.02 -0.13 -0.03 0.04 -0.03 -0.35 0.39 -0.38 14 8 0.02 -0.09 0.03 0.00 -0.01 -0.01 -0.02 -0.09 -0.10 15 1 -0.06 -0.07 -0.15 0.00 -0.01 0.01 0.01 -0.10 0.00 16 6 0.07 -0.07 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.04 17 8 -0.07 -0.07 -0.03 0.00 0.00 0.00 -0.06 -0.08 -0.04 18 8 0.10 0.10 -0.05 0.00 0.01 0.00 0.10 0.10 -0.02 19 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 20 1 -0.04 0.05 0.05 0.00 0.00 0.00 -0.01 0.07 0.04 21 1 0.07 -0.04 -0.02 0.00 0.00 0.00 0.12 -0.03 -0.04 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.02 0.00 23 6 0.00 -0.03 -0.03 0.07 0.03 0.02 0.00 0.00 0.02 24 6 -0.04 -0.01 0.05 -0.01 -0.03 0.02 0.03 0.01 -0.01 25 6 -0.08 0.02 0.03 -0.07 -0.06 -0.06 0.02 0.00 -0.04 26 6 0.05 0.00 -0.09 -0.11 -0.05 -0.05 -0.06 0.00 0.01 27 6 0.04 -0.03 -0.06 -0.02 0.03 -0.03 -0.06 0.02 0.00 28 1 0.01 0.02 -0.11 0.06 0.01 0.05 -0.01 -0.03 0.08 29 1 -0.17 -0.05 0.01 -0.13 -0.09 -0.07 0.03 0.01 -0.04 30 1 0.08 -0.02 -0.05 -0.19 -0.07 -0.04 -0.09 0.00 0.01 31 1 -0.04 0.02 -0.02 -0.01 0.15 -0.11 -0.02 0.02 -0.05 32 1 0.01 0.06 0.06 -0.01 -0.03 0.02 0.02 -0.02 -0.01 33 8 -0.05 -0.10 0.03 0.06 0.00 0.03 0.02 0.04 0.00 34 8 -0.01 0.03 -0.04 -0.01 0.03 0.00 0.03 0.03 0.05 35 8 -0.14 0.03 0.01 0.03 0.03 0.02 0.07 -0.01 0.00 36 1 -0.09 0.06 -0.06 -0.04 0.05 0.14 0.04 0.00 0.05 37 8 0.14 0.06 -0.03 -0.02 -0.04 0.09 -0.06 -0.03 0.03 38 1 0.29 0.10 0.08 0.05 -0.03 0.17 -0.06 -0.04 0.06 39 6 -0.01 0.02 0.06 0.05 0.02 -0.03 0.01 -0.02 -0.02 40 8 0.01 -0.04 0.09 -0.03 0.03 -0.06 -0.01 0.03 -0.05 41 8 -0.03 0.04 -0.03 0.00 -0.03 0.00 0.03 -0.03 0.02 42 6 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 43 1 -0.09 0.06 -0.01 0.05 -0.05 0.03 0.04 -0.03 0.01 44 1 0.04 -0.02 -0.07 -0.04 0.02 0.06 -0.03 0.02 0.04 45 1 0.03 -0.02 -0.06 -0.03 0.02 0.06 -0.03 0.02 0.04 46 6 0.03 0.03 0.00 0.10 0.07 0.00 -0.02 -0.01 -0.01 47 6 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.02 -0.01 0.00 48 6 0.01 -0.01 -0.01 0.00 -0.04 -0.03 0.01 0.01 0.04 49 6 -0.01 -0.04 0.02 -0.03 -0.05 -0.02 0.04 0.04 0.02 50 6 0.01 0.00 -0.02 0.01 0.05 -0.01 0.03 0.01 0.04 51 1 0.04 0.05 0.01 0.14 0.05 0.07 -0.03 0.00 -0.03 52 1 0.01 0.02 0.00 -0.02 -0.04 -0.02 0.03 0.02 0.04 53 1 -0.01 -0.07 0.03 -0.07 -0.10 -0.03 0.06 0.07 0.01 54 1 0.02 0.03 -0.04 -0.01 0.12 -0.04 0.02 -0.04 0.07 55 1 0.01 -0.01 -0.02 0.01 -0.04 0.02 -0.03 -0.01 -0.01 56 8 -0.01 0.04 0.00 0.01 0.06 0.04 -0.01 -0.03 -0.01 57 8 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.02 -0.01 -0.03 58 1 -0.02 0.05 -0.03 -0.24 0.50 -0.44 0.07 -0.25 0.12 59 8 0.03 0.02 0.01 0.01 0.04 0.05 -0.02 -0.03 -0.03 60 1 0.03 0.02 -0.02 0.02 0.04 -0.02 -0.02 -0.02 0.00 61 8 -0.01 -0.06 0.03 -0.01 -0.05 0.04 0.01 0.04 -0.04 62 1 0.04 -0.05 0.09 0.18 -0.01 0.26 -0.06 0.04 -0.12 63 6 0.01 0.02 0.00 0.08 0.02 -0.04 -0.02 -0.01 0.01 64 8 -0.01 0.01 -0.01 0.01 -0.05 0.02 0.00 0.01 0.00 65 8 -0.01 0.00 0.00 -0.08 0.02 -0.05 0.02 -0.01 0.01 66 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 67 1 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.01 0.02 68 1 0.01 -0.01 -0.01 -0.03 0.03 0.02 0.00 0.00 0.00 69 1 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.00 0.01 58 59 60 A A A Frequencies -- 511.6368 519.9712 544.6013 Red. masses -- 2.1483 4.0979 2.0009 Frc consts -- 0.3313 0.6528 0.3496 IR Inten -- 99.1841 2.5493 25.6807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 -0.02 0.01 -0.01 0.00 2 6 -0.01 0.01 -0.01 0.05 -0.02 0.01 0.00 -0.03 0.01 3 6 0.01 0.00 0.01 -0.03 -0.02 -0.03 0.02 -0.01 0.00 4 6 0.01 -0.01 0.01 -0.03 0.03 -0.03 0.00 0.00 0.00 5 6 -0.02 0.01 0.01 0.04 -0.02 0.00 0.00 0.01 -0.02 6 1 0.00 0.01 0.04 -0.02 -0.05 -0.12 0.02 -0.02 0.00 7 1 -0.01 -0.02 0.03 0.00 0.06 -0.09 0.00 0.00 0.02 8 1 -0.03 0.02 0.00 0.08 -0.08 0.03 -0.02 0.01 -0.02 9 1 -0.03 0.01 -0.01 0.08 -0.03 0.01 0.00 -0.02 0.01 10 8 0.00 0.01 0.01 0.00 0.02 -0.03 -0.03 -0.01 -0.01 11 8 0.00 0.02 -0.02 0.07 0.01 0.00 0.00 -0.02 0.00 12 8 0.01 0.00 -0.01 -0.03 -0.04 0.02 0.00 0.02 0.00 13 1 -0.06 0.05 -0.06 0.11 -0.14 0.12 0.01 0.02 0.00 14 8 0.00 -0.01 -0.01 0.01 0.02 0.04 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.03 16 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.01 17 8 -0.01 -0.01 0.00 0.02 0.02 0.02 0.01 0.01 0.00 18 8 0.01 0.01 0.00 -0.03 -0.04 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 20 1 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.02 0.00 21 1 0.02 0.00 -0.01 -0.05 0.01 0.01 -0.03 0.00 -0.01 22 1 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 23 6 -0.07 -0.03 -0.02 -0.03 -0.02 -0.01 0.01 0.00 0.00 24 6 0.01 0.03 -0.03 0.01 0.03 -0.02 0.03 0.00 0.02 25 6 0.06 0.05 0.02 -0.04 0.00 -0.07 0.00 0.00 0.00 26 6 0.08 0.04 0.05 -0.07 -0.06 -0.06 -0.02 0.02 -0.01 27 6 0.00 -0.03 0.03 -0.05 -0.04 -0.04 -0.01 0.01 -0.02 28 1 -0.05 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 29 1 0.13 0.11 0.04 -0.11 0.01 -0.07 -0.02 -0.03 -0.01 30 1 0.13 0.05 0.04 -0.12 -0.10 -0.01 -0.05 -0.01 0.02 31 1 -0.01 -0.13 0.10 -0.10 0.05 -0.05 -0.01 0.02 -0.03 32 1 -0.01 0.02 -0.04 0.01 0.03 -0.02 0.04 0.01 0.03 33 8 -0.05 0.03 -0.04 -0.02 0.02 -0.02 0.01 -0.02 0.02 34 8 0.01 -0.08 0.08 0.03 0.03 0.12 0.02 0.04 -0.03 35 8 -0.01 -0.04 -0.02 0.03 0.00 0.03 0.00 0.01 0.00 36 1 0.03 -0.06 -0.08 0.04 0.14 0.03 0.00 0.05 0.01 37 8 -0.01 0.02 -0.06 -0.02 0.00 0.03 -0.02 0.00 -0.02 38 1 -0.06 0.01 -0.12 0.28 0.07 0.30 0.48 0.10 0.55 39 6 -0.05 -0.03 0.01 -0.03 0.00 0.01 0.01 0.01 0.00 40 8 0.02 -0.01 0.03 0.01 -0.01 0.03 0.00 0.00 -0.01 41 8 0.01 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 42 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 -0.03 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.01 0.00 44 1 0.03 -0.01 -0.03 0.02 -0.01 -0.03 0.00 0.00 0.01 45 1 0.02 -0.01 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 46 6 0.00 0.01 0.03 0.03 0.04 0.00 -0.09 -0.06 -0.03 47 6 -0.01 -0.02 0.00 -0.09 -0.09 -0.02 0.01 0.04 -0.03 48 6 -0.02 -0.01 -0.02 0.04 -0.01 0.12 0.00 0.06 0.00 49 6 0.01 0.00 -0.02 0.14 0.10 0.10 0.02 0.03 0.02 50 6 -0.01 0.02 0.04 0.11 0.09 0.13 0.01 -0.05 -0.01 51 1 0.00 -0.03 0.06 0.03 0.04 -0.01 -0.11 0.00 -0.08 52 1 -0.07 -0.01 -0.01 0.09 0.09 0.15 -0.03 0.12 0.04 53 1 -0.01 0.01 -0.05 0.15 0.18 0.05 0.05 0.02 0.05 54 1 -0.03 0.05 0.03 0.13 -0.01 0.19 0.02 -0.11 0.02 55 1 0.00 -0.01 0.02 -0.11 -0.10 -0.05 0.02 0.06 -0.01 56 8 0.02 0.06 0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.05 57 8 0.03 -0.07 0.01 -0.07 -0.11 -0.13 0.06 -0.07 0.08 58 1 -0.29 0.60 -0.52 -0.08 -0.26 -0.15 -0.13 0.43 -0.24 59 8 -0.02 0.01 0.04 -0.05 -0.05 -0.04 0.01 0.00 0.01 60 1 -0.04 -0.02 -0.02 -0.04 -0.05 -0.06 -0.04 -0.04 0.00 61 8 0.02 0.03 0.01 0.03 0.09 -0.08 -0.03 0.02 -0.04 62 1 -0.11 0.04 -0.16 -0.16 0.07 -0.30 0.13 0.04 0.15 63 6 0.01 -0.03 -0.02 0.01 0.00 -0.01 -0.09 -0.04 0.02 64 8 0.03 -0.04 0.02 0.01 -0.01 0.01 0.00 0.04 0.00 65 8 -0.04 0.02 -0.04 0.00 0.00 -0.01 0.08 -0.03 0.02 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 67 1 0.01 0.01 -0.07 0.00 0.00 -0.02 0.00 0.01 0.05 68 1 -0.04 0.03 0.03 -0.01 0.01 0.02 0.01 0.00 0.01 69 1 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.03 61 62 63 A A A Frequencies -- 547.6368 554.8471 578.5414 Red. masses -- 1.5980 5.8761 5.1817 Frc consts -- 0.2824 1.0658 1.0219 IR Inten -- 132.4929 0.6076 4.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.24 -0.22 0.05 0.05 0.06 -0.01 2 6 -0.01 -0.03 0.00 0.05 0.06 -0.02 0.08 0.06 -0.02 3 6 0.03 -0.01 0.01 0.06 -0.03 0.08 -0.05 -0.02 -0.04 4 6 0.01 0.00 0.01 -0.05 -0.07 0.05 -0.03 0.00 -0.02 5 6 -0.01 0.01 -0.02 -0.16 0.04 -0.12 0.01 0.00 0.05 6 1 0.02 -0.02 0.02 0.02 -0.05 0.15 -0.05 -0.06 -0.10 7 1 -0.01 0.00 0.04 -0.18 -0.25 0.23 0.00 0.01 -0.10 8 1 -0.03 0.02 -0.03 -0.30 0.02 -0.19 0.00 -0.02 0.04 9 1 -0.02 -0.02 0.00 0.10 0.17 -0.01 0.10 0.08 -0.02 10 8 -0.03 -0.01 -0.01 -0.05 0.08 -0.17 0.13 0.08 0.01 11 8 0.00 -0.01 -0.01 0.02 0.03 0.01 0.00 -0.04 -0.03 12 8 0.01 0.03 0.00 0.01 0.01 -0.07 -0.05 -0.08 0.01 13 1 -0.01 0.04 -0.01 -0.17 0.08 -0.18 0.02 -0.11 0.05 14 8 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.02 0.01 15 1 0.01 0.00 0.03 0.04 -0.08 -0.07 -0.01 -0.01 -0.01 16 6 0.01 -0.01 0.02 0.13 -0.05 0.23 0.02 0.04 -0.03 17 8 0.01 0.01 0.00 0.10 0.20 0.04 0.00 0.02 0.05 18 8 -0.01 0.01 0.00 -0.18 -0.07 -0.02 -0.02 -0.10 -0.05 19 6 0.00 -0.01 -0.01 -0.06 0.04 0.04 -0.06 0.04 0.06 20 1 0.00 -0.02 0.00 0.00 -0.09 -0.06 -0.05 0.03 0.04 21 1 -0.03 0.00 -0.02 -0.23 0.07 0.11 -0.04 0.03 0.06 22 1 0.01 0.00 0.00 -0.08 -0.03 0.01 -0.06 0.03 0.05 23 6 -0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.07 -0.07 0.02 24 6 0.01 0.02 0.00 -0.01 0.00 0.00 0.14 0.09 0.04 25 6 0.03 0.02 0.00 -0.01 0.00 0.00 0.01 0.06 -0.11 26 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.09 -0.02 -0.06 27 6 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.13 -0.07 -0.06 28 1 -0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.06 -0.07 0.04 29 1 0.05 0.02 0.00 -0.01 0.00 0.00 -0.07 0.03 -0.12 30 1 0.00 0.01 0.05 0.00 0.01 -0.03 -0.08 -0.05 -0.01 31 1 -0.01 -0.05 0.03 -0.01 0.03 0.02 -0.15 0.00 -0.08 32 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.15 0.08 0.04 33 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 34 8 0.01 -0.03 0.04 -0.01 0.00 -0.01 0.16 0.05 0.17 35 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.03 -0.01 36 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.10 -0.19 0.18 37 8 -0.03 0.02 -0.06 0.01 0.00 0.02 -0.03 -0.01 0.04 38 1 0.60 0.13 0.64 -0.21 -0.05 -0.22 -0.17 -0.04 -0.12 39 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.06 -0.01 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 41 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.03 0.01 -0.04 42 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 43 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 44 1 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 45 1 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 46 6 0.04 0.02 0.02 0.00 0.00 0.00 -0.04 -0.05 0.01 47 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.03 0.06 0.03 48 6 -0.01 -0.04 -0.03 0.00 0.00 0.01 -0.06 -0.03 -0.09 49 6 -0.03 -0.03 -0.05 0.01 0.01 0.01 -0.01 -0.09 -0.14 50 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 51 1 0.05 -0.01 0.05 0.00 0.00 0.00 -0.06 0.00 -0.04 52 1 -0.01 -0.11 -0.06 0.01 0.01 0.01 -0.12 -0.14 -0.13 53 1 -0.06 -0.05 -0.05 0.01 0.01 0.01 -0.04 -0.17 -0.11 54 1 -0.07 0.08 -0.03 0.02 0.00 0.00 -0.21 0.01 0.04 55 1 0.01 0.00 0.03 -0.01 -0.01 -0.01 0.05 0.12 0.07 56 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 57 8 -0.02 0.07 -0.03 0.00 -0.01 -0.01 0.04 0.10 0.08 58 1 0.11 -0.23 0.19 -0.01 0.00 -0.02 0.08 0.07 0.15 59 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 60 1 0.03 0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.07 61 8 0.01 -0.01 0.03 0.00 0.00 0.00 -0.03 0.03 0.01 62 1 0.00 0.01 0.01 -0.02 -0.01 -0.03 0.25 0.20 0.24 63 6 0.05 0.02 -0.01 0.00 0.00 0.00 -0.06 -0.04 0.02 64 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 65 8 -0.04 0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 66 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 67 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 68 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 69 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 64 65 66 A A A Frequencies -- 582.3433 600.8503 624.1604 Red. masses -- 1.3435 5.9994 6.8173 Frc consts -- 0.2684 1.2761 1.5648 IR Inten -- 208.7594 42.5069 14.6929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.13 -0.11 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 -0.01 -0.11 0.07 0.00 -0.05 0.01 3 6 0.00 0.00 0.00 0.08 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 0.02 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.11 -0.03 0.01 0.07 -0.04 6 1 0.00 0.00 0.01 0.12 0.00 -0.07 0.00 -0.08 0.02 7 1 0.00 0.00 0.01 -0.11 -0.02 0.09 0.05 0.02 0.02 8 1 0.00 0.00 0.00 0.14 -0.26 0.05 -0.01 0.15 -0.05 9 1 -0.01 0.00 0.00 -0.03 -0.16 0.07 0.00 -0.05 0.01 10 8 -0.01 0.00 0.00 -0.19 -0.09 -0.04 -0.05 0.01 -0.01 11 8 0.00 0.01 0.00 0.14 0.10 0.00 0.02 0.01 0.01 12 8 0.00 0.00 0.00 0.08 0.11 -0.03 -0.02 -0.01 0.01 13 1 -0.02 0.02 -0.02 0.02 0.14 -0.07 0.01 0.00 0.03 14 8 0.00 0.00 0.00 0.02 0.07 0.04 -0.01 -0.01 0.01 15 1 0.00 0.00 0.00 0.05 0.00 -0.06 -0.04 0.04 0.07 16 6 0.00 0.00 0.00 -0.09 -0.05 0.09 0.02 -0.02 0.01 17 8 0.00 0.00 0.00 0.04 0.00 -0.09 -0.02 -0.02 -0.01 18 8 0.00 0.00 0.00 -0.02 0.20 0.14 0.01 0.00 -0.02 19 6 0.00 0.00 0.00 0.13 -0.09 -0.13 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.12 -0.12 -0.12 -0.01 0.03 0.02 21 1 0.00 0.00 0.00 0.05 -0.08 -0.08 0.04 0.00 -0.01 22 1 0.00 0.00 0.00 0.12 -0.11 -0.13 0.00 0.02 0.01 23 6 -0.01 -0.01 0.00 0.00 -0.07 0.01 0.00 0.08 -0.07 24 6 0.02 -0.01 -0.01 0.05 0.05 0.02 0.02 -0.05 -0.01 25 6 0.01 0.01 0.00 -0.03 0.02 -0.07 -0.01 -0.03 0.03 26 6 0.02 0.01 0.01 -0.05 -0.07 -0.07 -0.02 0.03 0.02 27 6 0.01 -0.01 0.01 -0.02 -0.05 -0.01 0.02 0.05 -0.02 28 1 -0.01 -0.01 0.01 0.03 -0.05 0.01 -0.02 0.10 -0.13 29 1 0.04 0.02 0.00 -0.10 0.00 -0.08 0.00 -0.05 0.03 30 1 0.03 0.02 0.01 -0.05 -0.08 -0.05 -0.02 0.03 0.01 31 1 0.00 -0.04 0.03 -0.11 0.08 0.01 0.01 0.05 -0.01 32 1 0.03 -0.01 0.00 0.06 0.06 0.02 0.05 -0.05 0.01 33 8 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.03 -0.03 0.00 34 8 0.02 -0.06 0.01 0.07 0.05 0.08 0.00 0.07 -0.09 35 8 -0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 36 1 0.03 0.25 -0.06 -0.07 -0.07 0.10 -0.02 0.03 0.01 37 8 0.01 0.01 -0.01 0.02 0.00 0.04 -0.01 -0.03 0.04 38 1 -0.05 -0.01 -0.07 -0.27 -0.04 -0.34 -0.14 -0.07 -0.03 39 6 -0.02 -0.02 0.00 -0.04 -0.05 0.01 0.00 0.11 -0.03 40 8 0.00 0.00 0.00 0.00 0.02 0.03 0.01 -0.05 -0.05 41 8 0.01 0.00 0.00 0.03 0.01 -0.06 -0.08 0.03 0.14 42 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.09 -0.09 -0.06 43 1 0.00 0.00 0.00 -0.05 0.03 0.02 0.08 -0.06 -0.05 44 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.08 -0.07 -0.04 45 1 0.00 0.00 0.00 -0.03 0.03 0.01 0.09 -0.09 -0.06 46 6 0.00 0.01 -0.01 -0.02 -0.02 0.01 -0.17 0.01 0.20 47 6 -0.01 -0.02 0.00 0.01 0.03 0.01 -0.04 -0.01 0.05 48 6 0.02 0.00 0.02 -0.03 -0.02 -0.04 -0.01 -0.07 -0.03 49 6 -0.02 0.06 0.03 0.02 -0.05 -0.07 0.07 -0.06 -0.08 50 6 0.00 0.03 0.01 0.02 -0.02 0.01 0.07 -0.01 0.05 51 1 0.00 -0.01 0.00 -0.03 0.02 -0.02 -0.22 0.14 0.07 52 1 0.05 0.01 0.02 -0.05 -0.06 -0.05 -0.02 -0.13 -0.05 53 1 -0.04 0.02 0.04 0.01 -0.08 -0.05 0.04 -0.10 -0.08 54 1 0.04 0.01 0.01 -0.08 0.01 0.03 0.12 0.12 -0.06 55 1 -0.01 -0.03 -0.01 0.02 0.06 0.03 -0.06 -0.01 0.03 56 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.12 0.13 0.07 57 8 -0.01 -0.01 -0.03 0.01 0.04 0.03 -0.04 0.04 -0.08 58 1 0.01 -0.10 0.02 0.03 0.02 0.06 0.01 -0.22 0.01 59 8 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.03 -0.02 0.00 60 1 0.02 0.01 0.01 -0.01 0.01 0.02 0.01 0.01 -0.02 61 8 -0.06 0.03 -0.04 0.00 0.02 0.00 0.00 0.06 -0.03 62 1 0.57 0.09 0.73 0.07 0.11 0.02 0.23 0.21 0.14 63 6 0.02 0.01 -0.01 -0.04 -0.03 0.01 -0.23 -0.25 0.12 64 8 0.01 -0.01 0.01 0.01 0.01 0.00 0.12 -0.08 0.01 65 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.16 -0.04 66 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.06 -0.06 -0.12 67 1 0.00 0.00 -0.02 0.01 0.00 0.00 0.07 -0.05 -0.17 68 1 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.06 69 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.04 -0.03 -0.13 67 68 69 A A A Frequencies -- 629.5815 634.0507 645.6981 Red. masses -- 4.6718 6.7204 7.0138 Frc consts -- 1.0910 1.5918 1.7229 IR Inten -- 7.6815 35.5713 12.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.08 -0.03 -0.02 -0.02 0.00 0.00 0.00 2 6 -0.04 -0.13 0.01 0.06 0.00 0.01 -0.01 0.00 0.00 3 6 0.03 -0.12 0.02 0.03 0.00 -0.02 0.00 0.00 0.00 4 6 0.21 0.06 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 5 6 0.05 0.25 -0.12 -0.02 -0.08 0.03 0.00 0.00 0.00 6 1 -0.04 -0.19 0.10 0.04 -0.03 -0.09 0.00 0.01 0.01 7 1 0.19 0.09 0.05 -0.08 -0.03 0.02 0.00 0.00 0.00 8 1 -0.03 0.52 -0.15 0.04 -0.19 0.06 0.00 0.01 0.00 9 1 -0.03 -0.14 0.01 0.03 -0.02 0.01 0.00 0.00 0.00 10 8 -0.16 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 11 8 0.08 0.08 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 12 8 -0.09 -0.04 0.08 0.03 0.00 -0.05 0.00 0.00 0.00 13 1 0.10 -0.04 0.19 -0.08 0.08 -0.13 0.00 -0.01 0.00 14 8 -0.04 -0.04 0.01 0.01 0.03 0.02 0.00 0.00 0.00 15 1 -0.14 0.14 0.23 0.05 -0.03 -0.05 0.00 0.00 0.00 16 6 0.07 -0.07 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 17 8 -0.08 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 0.00 18 8 0.03 0.00 -0.06 -0.02 0.02 0.04 0.00 0.00 0.00 19 6 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 20 1 -0.05 0.10 0.07 0.03 -0.04 -0.04 0.00 0.00 0.00 21 1 0.13 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.00 22 1 0.01 0.06 0.03 0.01 -0.03 -0.03 0.00 0.00 0.00 23 6 -0.03 -0.01 -0.01 -0.10 0.13 -0.12 0.01 0.00 0.01 24 6 0.01 0.02 0.02 0.03 -0.02 0.03 0.01 -0.01 0.00 25 6 -0.02 0.00 -0.03 0.02 -0.01 0.03 -0.01 -0.01 0.00 26 6 -0.02 -0.02 -0.03 -0.02 0.03 0.03 0.00 -0.01 0.00 27 6 0.00 0.00 0.02 -0.03 0.02 -0.07 0.01 0.00 0.00 28 1 -0.03 0.00 -0.02 -0.12 0.18 -0.23 0.01 0.00 0.01 29 1 -0.05 -0.02 -0.03 0.04 -0.04 0.02 -0.02 -0.01 0.01 30 1 -0.03 -0.01 -0.05 -0.01 0.02 0.06 0.00 0.00 -0.01 31 1 -0.06 0.05 0.05 -0.07 -0.01 -0.02 0.01 0.00 0.00 32 1 0.01 0.02 0.01 0.02 -0.02 0.02 0.01 -0.01 0.00 33 8 0.00 0.01 -0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 34 8 0.03 0.00 0.06 0.05 -0.01 0.11 0.00 -0.02 -0.01 35 8 0.01 0.00 0.00 0.03 0.00 -0.01 -0.01 0.01 0.01 36 1 -0.03 -0.04 0.05 0.00 -0.07 0.03 0.02 0.04 -0.03 37 8 0.01 0.00 0.02 -0.04 -0.04 0.06 0.01 0.00 0.00 38 1 -0.17 -0.03 -0.19 -0.18 -0.09 -0.01 0.01 0.01 -0.01 39 6 -0.05 -0.01 -0.01 -0.08 0.18 -0.08 0.00 -0.01 0.00 40 8 0.01 0.00 -0.01 0.02 -0.07 -0.12 0.00 0.00 0.00 41 8 0.00 0.02 0.02 -0.14 0.07 0.30 0.01 0.00 -0.01 42 6 0.02 -0.02 -0.01 0.22 -0.19 -0.12 0.00 0.01 0.01 43 1 0.02 -0.01 -0.01 0.20 -0.15 -0.12 0.00 0.01 0.01 44 1 0.02 -0.01 -0.01 0.17 -0.13 -0.08 0.00 0.01 0.01 45 1 0.02 -0.02 -0.01 0.21 -0.18 -0.12 0.00 0.01 0.01 46 6 0.05 -0.01 -0.06 0.07 -0.01 -0.09 -0.13 0.15 -0.06 47 6 0.01 0.01 -0.01 0.02 0.01 -0.01 0.06 -0.07 0.09 48 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.04 -0.14 0.05 49 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.02 50 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.11 -0.03 51 1 0.06 -0.03 -0.03 0.09 -0.04 -0.04 -0.14 0.20 -0.10 52 1 -0.01 0.02 0.00 -0.01 0.02 0.00 0.08 -0.27 -0.02 53 1 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.06 -0.05 -0.04 54 1 -0.06 -0.04 0.04 -0.11 -0.05 0.06 0.03 0.14 -0.06 55 1 0.02 0.02 0.00 0.03 0.03 0.00 0.05 -0.06 0.07 56 8 -0.04 -0.04 -0.02 -0.05 -0.06 -0.03 0.06 0.06 0.03 57 8 0.02 0.00 0.03 0.02 0.00 0.05 -0.01 0.07 -0.01 58 1 0.01 0.07 0.02 0.02 0.10 0.03 0.05 -0.08 0.08 59 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.02 60 1 -0.01 0.00 0.01 0.00 0.01 0.02 0.11 0.14 -0.03 61 8 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.03 -0.04 0.06 62 1 -0.02 -0.01 -0.01 0.04 0.00 0.07 -0.09 -0.06 -0.08 63 6 0.05 0.06 -0.03 0.08 0.10 -0.06 -0.17 -0.09 -0.25 64 8 -0.03 0.03 -0.01 -0.05 0.04 -0.01 0.06 0.06 0.10 65 8 0.00 -0.04 0.01 0.01 -0.07 0.00 0.16 -0.23 -0.25 66 6 -0.02 0.02 0.03 -0.03 0.03 0.07 -0.11 0.14 0.26 67 1 -0.02 0.01 0.05 -0.03 0.03 0.09 -0.08 0.13 0.06 68 1 0.00 0.00 0.01 -0.01 0.00 0.03 -0.16 0.17 0.29 69 1 -0.01 0.01 0.04 -0.02 0.02 0.07 -0.11 0.16 0.23 70 71 72 A A A Frequencies -- 670.6942 682.5471 703.1302 Red. masses -- 3.7681 3.0828 1.4504 Frc consts -- 0.9987 0.8462 0.4225 IR Inten -- 7.5939 20.2485 131.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 2 6 -0.07 0.17 0.11 -0.07 -0.03 -0.04 0.04 -0.02 -0.02 3 6 -0.13 0.14 0.09 0.02 0.02 -0.01 0.02 -0.04 -0.02 4 6 0.07 0.01 -0.06 -0.03 -0.02 0.03 0.00 0.01 0.00 5 6 0.05 0.04 -0.11 -0.03 -0.04 0.05 0.00 0.01 0.01 6 1 -0.14 0.20 0.19 0.04 0.09 0.03 0.01 -0.08 -0.05 7 1 0.11 0.01 -0.17 -0.05 -0.04 0.06 0.00 0.01 0.02 8 1 -0.01 0.22 -0.14 -0.02 -0.12 0.05 0.00 0.01 0.01 9 1 -0.03 0.30 0.13 -0.09 -0.10 -0.05 0.04 -0.02 -0.02 10 8 0.06 0.05 0.01 -0.05 -0.06 0.01 0.01 0.01 -0.01 11 8 0.00 -0.01 0.03 0.01 0.06 0.01 -0.01 -0.02 -0.01 12 8 -0.04 -0.09 0.02 0.05 0.05 -0.02 -0.01 0.00 0.00 13 1 -0.11 -0.18 0.01 -0.01 0.09 -0.06 0.03 0.00 0.03 14 8 0.01 -0.06 -0.08 0.00 0.01 0.00 0.00 0.01 0.02 15 1 -0.02 -0.01 -0.01 0.02 -0.03 -0.04 -0.01 0.01 0.02 16 6 -0.07 -0.03 0.07 0.07 0.03 -0.07 -0.02 -0.01 0.01 17 8 -0.01 -0.02 -0.04 0.02 0.03 0.04 -0.01 -0.01 -0.01 18 8 -0.05 0.06 0.09 0.05 -0.06 -0.09 -0.01 0.01 0.02 19 6 0.06 -0.06 -0.07 -0.07 0.06 0.07 0.01 -0.01 -0.01 20 1 0.05 -0.05 -0.05 -0.05 0.04 0.05 0.01 -0.01 -0.01 21 1 0.04 -0.05 -0.05 -0.06 0.06 0.05 0.02 -0.01 -0.01 22 1 0.06 -0.06 -0.06 -0.06 0.05 0.06 0.01 -0.01 -0.01 23 6 0.02 0.00 -0.02 -0.04 0.02 0.05 0.01 -0.01 -0.02 24 6 -0.02 0.03 0.00 -0.04 0.01 0.02 0.00 -0.01 -0.03 25 6 -0.01 -0.03 0.03 -0.05 -0.08 0.01 0.03 0.03 -0.02 26 6 0.05 -0.16 -0.01 0.03 -0.15 -0.05 -0.03 0.07 0.02 27 6 0.03 -0.08 -0.03 0.04 -0.03 0.07 -0.03 0.04 -0.02 28 1 0.08 0.06 -0.04 -0.03 0.03 0.05 -0.02 -0.03 0.00 29 1 0.03 -0.01 0.04 -0.07 -0.09 0.02 0.03 0.05 -0.01 30 1 0.05 -0.21 0.06 -0.03 -0.15 -0.07 -0.03 0.08 0.00 31 1 0.02 -0.06 -0.03 0.03 0.00 0.06 -0.03 0.03 -0.02 32 1 -0.01 0.06 -0.01 -0.04 0.03 0.01 -0.01 -0.04 -0.01 33 8 0.01 0.03 -0.01 0.06 0.06 0.00 -0.03 -0.02 0.00 34 8 0.01 0.02 0.03 0.00 0.05 0.02 0.00 0.00 0.02 35 8 -0.04 -0.01 0.00 -0.04 0.00 0.02 0.02 -0.04 0.01 36 1 0.14 0.40 -0.20 0.22 0.68 -0.27 0.32 0.82 -0.32 37 8 0.01 0.02 -0.02 0.03 0.03 -0.03 -0.02 -0.02 0.02 38 1 0.24 0.15 -0.02 0.16 0.13 -0.11 -0.12 -0.08 0.03 39 6 -0.02 0.01 -0.01 -0.12 -0.06 -0.03 0.07 0.03 0.02 40 8 0.00 -0.01 -0.01 0.02 0.02 -0.04 -0.01 -0.01 0.02 41 8 -0.01 0.02 0.02 0.02 0.02 0.04 -0.01 -0.02 -0.02 42 6 0.02 -0.02 -0.01 0.03 -0.02 -0.02 -0.02 0.01 0.01 43 1 0.02 -0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.02 0.01 44 1 0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 45 1 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.01 0.01 0.01 46 6 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.00 47 6 0.00 0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 48 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 49 6 0.02 -0.03 -0.02 0.04 -0.05 -0.03 0.00 -0.02 -0.01 50 6 0.02 -0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.01 51 1 0.01 0.01 -0.02 0.02 0.03 -0.02 0.00 -0.02 -0.01 52 1 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 -0.03 -0.02 53 1 0.02 -0.06 0.00 0.05 -0.09 0.00 -0.01 -0.04 -0.01 54 1 -0.03 0.02 -0.01 -0.02 0.04 -0.03 -0.03 0.06 -0.02 55 1 0.01 0.03 0.00 0.01 0.04 0.00 0.02 0.01 0.00 56 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 57 8 0.01 0.01 0.01 0.01 0.02 0.02 0.01 0.01 0.01 58 1 0.01 0.02 0.02 0.02 0.03 0.03 0.01 0.04 0.03 59 8 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 60 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 61 8 0.00 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 0.03 62 1 0.02 0.04 0.01 -0.02 0.05 -0.06 -0.11 -0.04 -0.10 63 6 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 64 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 68 1 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 69 1 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 709.1234 724.3168 756.6672 Red. masses -- 6.8729 4.2259 4.9627 Frc consts -- 2.0363 1.3063 1.6741 IR Inten -- 10.9926 57.5520 21.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.03 0.03 0.00 0.02 -0.18 0.16 -0.11 2 6 -0.13 -0.02 0.20 0.03 0.01 -0.10 0.04 0.03 0.08 3 6 -0.05 0.13 0.07 0.02 -0.04 -0.03 0.00 0.01 0.05 4 6 -0.02 -0.01 -0.05 0.01 -0.01 0.03 -0.03 0.00 -0.04 5 6 0.00 -0.03 -0.06 -0.01 0.01 0.04 0.01 0.02 -0.06 6 1 -0.01 0.21 0.08 0.00 -0.04 0.00 -0.01 -0.04 0.00 7 1 -0.02 -0.07 -0.10 0.01 0.02 0.05 -0.05 -0.06 -0.02 8 1 0.13 -0.12 0.00 -0.10 0.06 -0.01 0.56 -0.39 0.23 9 1 -0.12 -0.01 0.21 0.05 -0.02 -0.10 0.00 0.11 0.09 10 8 -0.13 -0.09 0.04 0.05 0.02 -0.02 0.05 -0.03 0.04 11 8 0.05 0.03 0.08 -0.05 -0.02 0.00 -0.01 -0.04 -0.04 12 8 0.05 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 13 1 -0.06 -0.02 -0.06 0.02 0.03 0.01 -0.03 -0.05 0.00 14 8 0.02 -0.05 -0.06 -0.01 0.02 0.02 0.00 -0.03 -0.02 15 1 0.03 -0.06 -0.07 -0.01 0.02 0.02 -0.01 -0.02 -0.02 16 6 0.13 0.02 -0.08 -0.05 0.01 0.01 0.25 -0.22 0.24 17 8 0.03 0.06 0.05 -0.01 -0.02 -0.01 -0.04 0.02 -0.05 18 8 0.09 -0.07 -0.15 -0.03 0.01 0.05 -0.04 0.06 -0.09 19 6 -0.10 0.09 0.10 0.03 -0.03 -0.03 -0.03 0.03 0.02 20 1 -0.08 0.06 0.07 0.03 -0.02 -0.02 -0.05 0.08 0.04 21 1 -0.10 0.09 0.09 0.03 -0.03 -0.03 0.05 0.01 -0.02 22 1 -0.10 0.08 0.09 0.03 -0.02 -0.03 -0.02 0.05 0.03 23 6 0.14 -0.06 -0.16 0.02 0.02 -0.01 0.00 0.02 0.00 24 6 -0.02 0.02 -0.08 -0.12 -0.06 -0.05 0.00 -0.05 0.02 25 6 0.04 0.07 -0.01 -0.02 -0.05 0.02 0.00 -0.02 0.02 26 6 0.02 -0.01 0.04 0.03 0.04 0.03 -0.02 0.10 0.02 27 6 0.02 -0.03 -0.09 0.07 0.06 0.06 0.03 0.05 -0.04 28 1 0.17 -0.02 -0.19 -0.01 0.00 -0.01 0.01 0.02 0.01 29 1 0.12 0.16 0.02 0.03 -0.03 0.02 -0.01 -0.06 0.01 30 1 0.07 -0.06 0.13 -0.01 0.08 -0.04 -0.02 0.12 -0.01 31 1 -0.09 0.01 0.00 0.11 -0.02 0.06 0.10 0.02 -0.10 32 1 -0.03 0.03 -0.10 -0.21 -0.09 -0.11 -0.03 -0.08 0.01 33 8 -0.14 -0.07 -0.04 -0.03 0.01 -0.03 0.02 0.02 0.00 34 8 0.01 -0.01 0.07 -0.12 0.04 0.05 -0.03 0.00 -0.01 35 8 0.01 -0.02 -0.01 -0.01 0.02 -0.01 0.01 0.01 0.00 36 1 -0.03 -0.11 0.04 -0.12 -0.18 0.13 0.02 0.05 -0.01 37 8 -0.03 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.02 0.01 38 1 -0.07 -0.02 -0.05 0.02 -0.01 0.06 -0.07 -0.08 0.09 39 6 0.24 0.18 0.06 0.01 -0.02 0.01 -0.13 -0.10 -0.02 40 8 -0.03 -0.05 0.06 0.00 0.00 0.03 0.02 0.02 0.02 41 8 -0.07 -0.02 -0.04 0.02 -0.02 -0.02 0.04 0.01 0.00 42 6 -0.04 0.02 0.03 -0.02 0.02 0.01 0.00 0.00 0.00 43 1 -0.07 0.04 0.03 -0.04 0.03 0.01 -0.03 0.02 0.00 44 1 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 45 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 46 6 0.02 -0.02 -0.01 0.06 -0.04 -0.01 0.00 0.00 -0.01 47 6 0.01 0.02 -0.01 0.01 0.04 -0.04 0.03 -0.01 -0.03 48 6 0.00 -0.04 0.00 0.03 -0.11 0.04 0.01 -0.03 0.02 49 6 0.07 -0.06 -0.04 0.22 -0.17 -0.08 0.02 -0.01 0.00 50 6 0.02 -0.02 0.06 0.08 -0.08 0.07 0.00 0.00 0.00 51 1 0.03 -0.04 0.01 0.10 -0.03 0.05 0.00 -0.01 0.00 52 1 -0.02 -0.04 0.01 0.01 -0.06 0.08 0.00 -0.02 0.03 53 1 0.04 -0.08 -0.05 0.20 -0.22 -0.07 0.01 -0.01 -0.01 54 1 -0.03 -0.04 0.09 0.02 -0.10 0.11 0.01 0.00 0.00 55 1 0.01 0.05 -0.01 0.00 0.11 -0.04 0.03 -0.01 -0.03 56 8 -0.03 0.01 -0.02 -0.05 0.05 -0.03 -0.02 0.01 -0.02 57 8 0.01 0.02 0.02 0.02 0.04 0.04 0.00 0.01 0.01 58 1 0.03 0.04 0.05 0.06 0.06 0.09 0.02 0.04 0.05 59 8 -0.04 -0.01 0.01 -0.10 -0.02 0.02 -0.03 0.00 0.01 60 1 0.01 0.03 0.00 0.05 0.10 -0.04 0.03 0.05 -0.01 61 8 -0.01 0.03 -0.02 -0.01 0.08 -0.06 0.01 0.01 0.00 62 1 0.16 0.17 0.09 0.35 0.45 0.11 0.01 0.03 -0.02 63 6 0.03 0.03 -0.02 0.05 0.04 -0.03 0.01 0.01 0.01 64 8 -0.02 0.02 -0.01 -0.04 0.04 -0.02 0.00 0.00 0.00 65 8 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.01 66 6 -0.01 0.01 0.03 -0.01 0.02 0.04 0.00 0.00 -0.01 67 1 -0.01 0.01 0.04 -0.02 0.02 0.08 0.00 0.00 -0.01 68 1 0.00 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.03 0.00 0.01 0.04 0.00 0.00 -0.01 76 77 78 A A A Frequencies -- 759.6801 765.0181 790.3760 Red. masses -- 4.6966 6.0857 6.3436 Frc consts -- 1.5970 2.0985 2.3348 IR Inten -- 36.6586 9.2926 9.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.06 0.14 -0.03 0.00 -0.07 -0.01 2 6 -0.01 0.00 0.01 0.00 0.02 -0.20 0.04 -0.03 0.16 3 6 0.00 0.01 0.00 0.02 -0.05 -0.06 0.03 -0.02 0.04 4 6 0.00 0.00 0.00 0.02 -0.03 0.07 -0.03 0.03 -0.07 5 6 0.00 -0.01 0.00 -0.03 0.03 0.09 0.03 -0.01 -0.10 6 1 0.00 0.01 0.00 0.00 0.01 0.06 0.03 -0.13 -0.10 7 1 0.01 0.01 -0.01 0.00 -0.01 0.13 -0.04 0.00 -0.06 8 1 -0.07 0.05 -0.04 0.10 -0.13 0.15 0.16 -0.05 -0.03 9 1 -0.01 0.00 0.01 0.07 -0.07 -0.22 -0.07 0.07 0.17 10 8 -0.01 0.01 0.00 0.07 -0.03 -0.04 -0.03 0.03 0.05 11 8 0.01 0.00 0.00 -0.02 0.07 0.03 0.06 0.02 -0.10 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 1 0.00 0.00 0.00 0.04 0.06 0.01 0.00 -0.05 0.02 14 8 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.01 0.00 15 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.01 0.00 16 6 -0.04 0.04 -0.04 0.11 -0.13 0.17 -0.03 0.04 -0.06 17 8 0.01 0.00 0.01 -0.05 -0.02 -0.04 0.03 0.02 0.02 18 8 0.01 -0.01 0.01 -0.05 0.05 -0.01 0.03 -0.02 -0.01 19 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.02 0.01 0.02 20 1 0.01 -0.01 -0.01 -0.01 0.05 0.02 0.00 -0.02 -0.01 21 1 -0.01 0.00 0.01 0.09 -0.03 -0.05 -0.05 0.02 0.04 22 1 0.00 -0.01 0.00 0.03 0.02 -0.01 -0.02 -0.01 0.01 23 6 0.01 0.00 0.00 -0.07 0.00 0.07 -0.13 0.05 0.19 24 6 0.03 -0.02 -0.01 -0.03 0.11 -0.02 -0.06 0.10 0.09 25 6 0.00 0.00 0.00 0.00 0.04 -0.03 0.06 0.14 -0.06 26 6 0.00 0.01 0.00 0.06 -0.21 -0.02 0.02 0.02 0.02 27 6 0.01 0.00 0.00 -0.12 -0.10 0.11 -0.16 -0.11 -0.03 28 1 0.02 0.01 -0.01 -0.12 -0.05 0.09 -0.15 0.02 0.23 29 1 -0.02 0.00 0.00 0.06 0.13 0.00 0.10 0.15 -0.06 30 1 0.00 0.01 0.00 0.08 -0.24 0.02 0.12 -0.02 0.11 31 1 0.01 0.00 -0.01 -0.21 -0.11 0.21 -0.13 -0.11 -0.06 32 1 0.04 -0.02 0.01 0.01 0.16 -0.01 -0.06 0.05 0.14 33 8 0.00 0.00 0.00 0.02 -0.02 0.01 0.15 -0.03 0.11 34 8 0.02 -0.04 -0.01 0.02 -0.02 0.00 -0.09 0.00 -0.13 35 8 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.04 -0.08 -0.02 36 1 -0.04 -0.12 0.04 -0.06 -0.17 0.03 0.08 0.08 -0.05 37 8 0.00 0.00 0.00 0.01 0.04 -0.05 -0.01 0.01 -0.02 38 1 -0.01 0.00 0.00 0.22 0.19 -0.17 -0.08 -0.02 -0.07 39 6 -0.02 -0.01 0.00 0.29 0.21 0.05 0.04 0.01 0.01 40 8 0.00 0.00 0.00 -0.05 -0.02 -0.06 -0.02 0.03 -0.09 41 8 0.00 0.01 0.00 -0.07 -0.05 0.01 0.00 -0.02 0.01 42 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.03 43 1 0.00 0.00 0.00 0.09 -0.06 -0.01 0.11 -0.08 -0.03 44 1 0.00 0.00 0.00 -0.04 0.01 0.05 -0.02 0.00 0.04 45 1 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.03 46 6 -0.02 0.08 -0.09 -0.01 0.02 -0.01 -0.15 -0.02 0.07 47 6 0.25 -0.09 -0.17 0.03 -0.02 -0.02 0.02 0.00 -0.03 48 6 0.07 -0.17 0.08 0.01 -0.02 0.01 0.07 -0.07 0.10 49 6 -0.07 0.07 0.03 -0.02 0.02 0.01 0.11 -0.06 0.01 50 6 0.00 0.13 0.00 0.00 0.01 -0.01 -0.08 -0.11 -0.05 51 1 -0.06 0.09 -0.17 -0.02 0.04 -0.03 -0.11 -0.15 0.18 52 1 -0.01 -0.18 0.10 0.01 -0.02 0.02 0.09 -0.01 0.13 53 1 -0.12 0.11 -0.04 -0.01 0.02 0.01 0.13 -0.06 0.03 54 1 0.06 0.09 0.00 0.02 0.00 -0.01 0.04 -0.13 -0.08 55 1 0.23 -0.15 -0.22 0.03 -0.03 -0.03 -0.01 -0.02 -0.06 56 8 -0.13 0.01 -0.11 -0.01 0.01 -0.01 0.01 0.11 0.00 57 8 0.00 0.02 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 58 1 0.16 0.31 0.32 0.02 0.03 0.03 0.01 -0.01 0.02 59 8 -0.18 0.02 0.07 -0.02 0.00 0.01 -0.05 -0.01 0.01 60 1 0.21 0.33 -0.04 0.03 0.04 0.00 0.10 0.10 -0.08 61 8 0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.04 -0.03 62 1 -0.05 -0.11 -0.01 0.03 -0.02 0.05 0.09 0.15 -0.01 63 6 -0.04 -0.03 0.09 -0.02 -0.01 0.02 0.14 0.10 -0.05 64 8 0.04 -0.05 0.02 0.01 -0.01 0.00 -0.01 -0.03 0.01 65 8 0.01 0.05 0.09 0.01 0.01 0.01 -0.04 -0.03 0.00 66 6 0.04 -0.05 -0.09 0.00 -0.01 -0.01 0.00 0.00 0.01 67 1 0.04 -0.04 -0.10 0.01 0.00 -0.02 0.00 0.00 -0.03 68 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.03 0.02 0.03 69 1 0.03 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.01 0.01 79 80 81 A A A Frequencies -- 812.8581 820.4453 830.9067 Red. masses -- 5.2724 6.0135 5.0164 Frc consts -- 2.0525 2.3849 2.0405 IR Inten -- 3.2493 23.1929 3.7403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.06 0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.07 -0.04 0.03 -0.11 -0.01 0.01 0.00 3 6 -0.02 0.03 -0.02 -0.07 0.08 -0.03 -0.01 0.03 0.01 4 6 0.02 -0.02 0.04 0.03 -0.03 0.07 0.00 0.00 0.00 5 6 -0.01 0.00 0.06 -0.02 0.00 0.11 0.00 0.00 0.00 6 1 -0.02 0.09 0.05 -0.05 0.21 0.12 -0.01 0.04 0.03 7 1 0.04 0.01 0.01 0.07 0.02 0.00 0.01 0.00 -0.01 8 1 -0.14 0.07 0.00 -0.29 0.15 -0.03 -0.01 0.01 -0.01 9 1 0.04 -0.04 -0.08 0.07 -0.06 -0.12 -0.02 0.01 0.00 10 8 0.00 -0.02 -0.04 0.00 -0.05 -0.06 0.00 0.00 0.00 11 8 0.00 0.00 0.05 0.00 -0.02 0.10 0.02 0.00 -0.01 12 8 0.01 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 0.03 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 14 8 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.01 -0.01 0.02 0.03 -0.02 0.04 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 21 1 0.02 -0.01 -0.02 0.04 -0.01 -0.03 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 23 6 0.05 -0.03 -0.04 0.20 -0.16 -0.02 0.05 -0.05 0.12 24 6 0.22 -0.08 -0.06 -0.11 0.15 0.09 0.03 -0.10 -0.10 25 6 -0.01 -0.04 0.03 -0.03 0.16 -0.18 -0.02 0.14 -0.18 26 6 -0.03 -0.05 -0.04 -0.04 0.08 -0.02 0.01 0.05 0.03 27 6 0.03 0.01 -0.01 0.13 -0.03 0.04 0.02 -0.10 0.08 28 1 0.08 0.00 -0.06 0.30 -0.06 -0.08 0.12 0.01 0.12 29 1 -0.08 -0.03 0.04 -0.06 0.12 -0.21 -0.07 0.30 -0.13 30 1 -0.03 -0.06 -0.03 -0.04 0.07 0.01 0.08 0.05 0.06 31 1 -0.01 0.08 -0.01 0.12 0.04 0.01 0.06 -0.14 0.06 32 1 0.34 -0.06 0.02 -0.05 0.18 0.14 0.02 -0.28 0.02 33 8 -0.05 0.02 -0.02 -0.03 -0.14 0.08 0.03 -0.07 0.11 34 8 0.13 0.05 -0.11 -0.01 -0.01 0.00 -0.05 -0.01 -0.05 35 8 -0.05 0.07 0.03 0.08 -0.11 -0.03 -0.03 0.02 0.04 36 1 0.02 0.11 -0.06 0.01 0.11 0.09 -0.08 0.09 0.12 37 8 0.01 0.00 0.01 -0.03 -0.01 0.02 0.00 0.01 -0.03 38 1 0.07 0.04 -0.01 -0.04 -0.04 0.10 -0.02 -0.02 0.02 39 6 -0.03 -0.01 0.00 -0.16 -0.01 -0.01 -0.05 0.01 0.01 40 8 0.00 0.00 0.01 -0.01 0.03 -0.02 -0.02 0.03 -0.06 41 8 0.00 0.02 0.00 -0.04 0.12 0.01 -0.03 0.05 0.01 42 6 0.01 0.00 0.00 0.07 -0.06 -0.03 0.05 -0.04 -0.03 43 1 -0.02 0.01 0.00 0.05 -0.04 -0.03 0.10 -0.07 -0.03 44 1 0.01 -0.01 -0.01 0.06 -0.03 -0.03 0.02 -0.02 0.01 45 1 0.01 -0.01 -0.01 0.06 -0.05 -0.03 0.03 -0.03 0.00 46 6 -0.23 -0.10 0.16 -0.09 0.05 -0.04 0.19 -0.09 0.09 47 6 0.06 -0.01 -0.07 -0.03 0.01 0.04 0.08 -0.03 -0.10 48 6 0.01 -0.03 -0.01 0.04 -0.02 0.08 -0.07 0.04 -0.14 49 6 0.00 0.01 0.02 0.04 -0.02 0.00 -0.06 0.03 0.01 50 6 -0.11 -0.05 0.13 -0.04 -0.02 -0.11 0.07 -0.02 0.15 51 1 -0.21 -0.42 0.32 -0.10 0.06 -0.05 0.24 -0.06 0.15 52 1 -0.04 0.00 0.02 0.10 -0.01 0.07 -0.19 0.07 -0.10 53 1 -0.06 0.06 -0.07 0.09 -0.05 0.07 -0.11 0.10 -0.08 54 1 -0.02 -0.06 0.09 -0.05 -0.04 -0.10 0.17 -0.01 0.11 55 1 0.07 -0.08 -0.07 -0.05 0.04 0.01 0.13 -0.15 -0.05 56 8 0.02 0.05 0.01 0.00 0.04 -0.02 0.01 -0.03 0.07 57 8 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.02 58 1 0.04 0.05 0.08 -0.03 -0.04 -0.06 0.07 0.08 0.14 59 8 -0.06 0.00 0.02 0.01 -0.01 -0.02 -0.05 0.01 0.04 60 1 0.04 0.08 -0.01 0.04 0.01 -0.05 -0.07 0.00 0.08 61 8 0.01 0.03 -0.01 0.00 -0.01 0.01 0.01 0.03 -0.03 62 1 -0.09 -0.02 -0.11 0.02 0.03 0.01 -0.05 -0.05 -0.05 63 6 0.22 0.14 -0.09 0.03 0.04 0.01 -0.07 -0.11 -0.01 64 8 -0.04 -0.02 0.00 0.02 -0.04 0.03 -0.04 0.09 -0.07 65 8 -0.06 -0.05 -0.03 0.00 0.00 0.03 0.01 0.01 -0.06 66 6 -0.02 0.01 0.04 0.01 -0.02 -0.04 -0.03 0.05 0.08 67 1 -0.01 0.01 0.00 0.02 -0.02 -0.09 -0.05 0.04 0.20 68 1 -0.04 0.03 0.06 -0.02 0.02 0.01 0.04 -0.04 -0.02 69 1 -0.02 0.02 0.04 0.00 0.00 -0.04 0.00 0.00 0.09 82 83 84 A A A Frequencies -- 844.0821 862.4779 867.4616 Red. masses -- 4.1321 1.8233 3.3821 Frc consts -- 1.7346 0.7991 1.4995 IR Inten -- 5.3214 2.3492 33.0638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.05 -0.03 0.02 -0.03 0.00 -0.01 2 6 0.01 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.00 0.02 3 6 0.00 -0.01 -0.01 0.05 -0.04 0.03 -0.01 0.01 0.00 4 6 0.00 0.00 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 5 6 0.00 0.00 0.02 -0.04 0.10 -0.09 0.02 -0.05 0.01 6 1 0.00 0.00 -0.01 0.02 -0.05 0.06 -0.01 0.01 -0.02 7 1 0.01 0.01 0.00 -0.12 -0.12 0.12 0.04 0.05 -0.05 8 1 -0.05 0.03 -0.01 0.71 -0.47 0.30 -0.26 0.17 -0.14 9 1 0.03 -0.01 -0.01 -0.06 0.03 -0.02 -0.01 -0.01 0.01 10 8 0.00 -0.01 -0.01 0.04 0.01 0.04 -0.01 0.01 0.01 11 8 -0.01 0.00 0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 12 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 15 1 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 19 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 21 1 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 23 6 -0.01 0.01 -0.07 0.05 -0.06 0.00 -0.01 0.01 0.00 24 6 -0.11 0.20 0.15 0.00 0.02 -0.01 0.00 -0.09 -0.04 25 6 0.01 -0.05 0.11 -0.03 -0.01 -0.03 -0.01 0.00 -0.05 26 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.02 0.04 0.03 27 6 0.01 0.08 -0.07 0.04 0.01 0.07 -0.01 -0.05 0.03 28 1 -0.06 -0.03 -0.08 0.05 -0.06 0.00 0.01 0.03 0.01 29 1 0.07 -0.22 0.05 -0.04 -0.02 -0.03 -0.04 0.05 -0.03 30 1 -0.07 -0.03 -0.04 -0.05 0.02 -0.07 0.03 0.04 0.03 31 1 -0.01 0.16 -0.10 0.06 -0.02 0.07 -0.02 -0.14 0.08 32 1 -0.04 0.42 0.07 0.01 0.05 -0.01 -0.11 -0.22 -0.06 33 8 -0.01 0.00 -0.05 -0.03 -0.01 -0.01 0.01 0.02 0.00 34 8 0.01 -0.02 -0.01 0.02 0.01 0.01 -0.04 0.04 0.07 35 8 0.07 -0.09 -0.06 0.00 0.00 0.00 -0.03 0.03 0.02 36 1 0.12 -0.06 -0.11 -0.02 0.01 0.04 -0.08 0.00 0.09 37 8 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 0.01 39 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 0.01 40 8 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 41 8 0.01 -0.01 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 42 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 43 1 -0.05 0.03 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 44 1 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 45 1 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 46 6 0.05 -0.02 0.10 -0.04 0.02 0.01 -0.13 0.12 0.00 47 6 0.14 -0.07 -0.15 0.01 -0.01 -0.02 0.06 -0.03 -0.12 48 6 -0.04 0.09 -0.08 -0.01 0.03 -0.01 -0.04 0.16 -0.04 49 6 -0.02 0.03 0.05 0.02 -0.01 0.00 0.10 -0.06 -0.01 50 6 0.03 -0.11 -0.02 0.00 0.01 -0.01 0.04 0.04 -0.09 51 1 0.11 0.06 0.17 -0.05 0.02 0.00 -0.16 0.20 -0.09 52 1 -0.17 0.23 0.02 -0.03 0.07 0.01 -0.13 0.40 0.09 53 1 0.08 0.06 0.12 0.04 -0.02 0.03 0.23 -0.12 0.16 54 1 0.07 -0.11 -0.04 -0.01 0.02 -0.01 -0.05 0.12 -0.10 55 1 0.20 -0.31 -0.10 0.03 -0.03 -0.01 0.13 -0.15 -0.03 56 8 0.05 0.00 0.12 0.01 -0.02 0.02 0.05 -0.14 0.09 57 8 -0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.10 0.09 0.19 0.02 0.02 0.03 0.08 0.08 0.13 59 8 -0.08 0.01 0.05 -0.01 0.00 0.00 -0.04 0.00 0.02 60 1 -0.08 0.02 0.09 -0.03 -0.02 0.03 -0.19 -0.10 0.14 61 8 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.02 -0.05 0.02 62 1 0.04 -0.03 0.07 0.00 0.01 0.00 0.03 0.09 -0.02 63 6 -0.01 -0.04 -0.03 0.01 0.02 -0.01 0.02 0.07 -0.03 64 8 -0.02 0.03 -0.03 0.01 -0.01 0.01 0.04 -0.06 0.06 65 8 -0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 66 6 -0.02 0.02 0.04 0.00 -0.01 -0.01 0.02 -0.02 -0.04 67 1 -0.02 0.03 0.08 0.01 0.00 -0.04 0.03 -0.02 -0.17 68 1 0.01 0.00 0.01 -0.01 0.01 0.01 -0.05 0.04 0.04 69 1 0.00 0.00 0.05 0.00 0.00 -0.01 -0.02 0.02 -0.07 85 86 87 A A A Frequencies -- 880.6400 895.8821 918.0326 Red. masses -- 4.1441 3.3408 3.8690 Frc consts -- 1.8936 1.5798 1.9212 IR Inten -- 28.2064 32.7972 36.3238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 -0.09 -0.01 -0.01 -0.01 0.01 0.03 0.02 2 6 -0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.05 0.01 0.06 3 6 0.08 -0.09 -0.03 0.02 -0.02 -0.02 -0.01 0.01 0.03 4 6 0.02 -0.01 -0.03 0.01 -0.01 0.00 -0.03 0.02 -0.02 5 6 0.09 -0.16 -0.16 0.01 -0.01 -0.03 0.01 0.01 0.06 6 1 0.05 -0.16 -0.06 0.01 -0.02 0.00 0.01 -0.04 -0.07 7 1 0.02 0.10 0.04 0.00 0.00 0.03 0.00 0.01 -0.09 8 1 -0.45 0.22 -0.45 -0.02 -0.02 -0.04 -0.05 0.12 0.03 9 1 -0.20 -0.12 -0.01 -0.03 -0.05 -0.02 0.05 0.14 0.07 10 8 0.05 0.15 0.18 0.02 0.03 0.03 -0.03 -0.04 -0.05 11 8 -0.07 0.01 -0.04 -0.01 0.00 0.01 0.00 -0.02 -0.05 12 8 -0.04 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 13 1 0.05 0.06 0.05 0.03 0.02 0.02 -0.02 -0.05 -0.01 14 8 -0.01 0.08 0.05 0.00 0.02 0.01 0.01 -0.03 -0.02 15 1 0.04 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 16 6 0.03 -0.08 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 17 8 0.05 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 18 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.02 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 21 1 -0.08 0.03 0.06 -0.02 0.00 0.01 0.03 -0.01 -0.01 22 1 -0.05 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.06 -0.10 0.01 -0.08 0.09 0.09 0.01 -0.06 0.06 24 6 0.00 0.07 0.00 -0.02 0.03 -0.08 -0.05 0.11 0.03 25 6 -0.06 -0.06 -0.01 0.08 0.12 -0.01 -0.04 -0.08 0.06 26 6 -0.01 -0.01 -0.01 0.02 -0.16 -0.02 -0.02 0.05 0.00 27 6 0.06 0.03 0.13 0.12 0.18 -0.08 -0.01 -0.01 0.03 28 1 0.05 -0.13 0.04 -0.24 -0.01 0.03 0.00 -0.09 0.11 29 1 -0.09 -0.12 -0.03 0.23 0.36 0.07 -0.06 -0.21 0.01 30 1 -0.11 0.07 -0.16 0.04 -0.22 0.09 -0.08 0.11 -0.11 31 1 0.11 -0.04 0.12 0.26 0.45 -0.37 0.05 -0.06 0.01 32 1 0.06 0.18 -0.01 0.02 0.02 -0.02 0.08 0.31 0.02 33 8 -0.04 0.00 -0.03 -0.07 -0.15 0.05 0.01 0.01 -0.02 34 8 0.04 0.00 -0.01 0.02 -0.02 0.00 0.02 -0.05 -0.10 35 8 0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.05 -0.04 -0.04 36 1 -0.01 0.03 0.03 0.00 -0.10 -0.04 0.01 -0.08 0.01 37 8 0.02 0.01 -0.01 -0.03 -0.02 0.04 0.02 0.01 -0.01 38 1 0.01 0.01 -0.03 0.09 0.09 -0.08 -0.04 -0.04 0.03 39 6 0.02 0.05 0.02 -0.04 -0.05 -0.02 0.02 0.03 0.02 40 8 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.02 -0.02 41 8 -0.03 0.04 0.00 0.03 -0.03 0.00 -0.02 0.02 0.00 42 6 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.03 -0.02 -0.02 43 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.05 -0.03 -0.01 44 1 0.02 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 45 1 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.02 -0.01 0.01 46 6 -0.01 -0.02 0.01 -0.03 0.02 0.01 -0.02 -0.02 0.10 47 6 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.07 0.08 -0.05 48 6 0.00 -0.02 0.00 -0.02 0.01 -0.02 -0.02 -0.01 -0.01 49 6 -0.02 0.01 0.00 0.03 -0.03 -0.01 0.05 -0.07 -0.04 50 6 -0.01 0.00 0.02 0.02 0.08 0.05 0.04 0.25 0.13 51 1 -0.01 -0.05 0.02 -0.07 -0.03 -0.03 -0.09 -0.25 0.05 52 1 0.01 -0.05 -0.02 -0.02 0.05 0.00 -0.02 0.10 0.04 53 1 -0.04 0.02 -0.02 -0.01 -0.04 -0.03 -0.11 -0.08 -0.17 54 1 0.00 -0.01 0.02 0.05 0.12 0.01 0.20 0.48 -0.07 55 1 -0.01 0.01 0.00 -0.01 0.05 0.01 -0.07 0.22 -0.02 56 8 0.00 0.01 -0.01 0.00 -0.06 -0.01 -0.03 -0.16 -0.04 57 8 0.00 0.00 0.00 0.01 0.01 0.02 0.03 0.01 0.04 58 1 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.01 0.06 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 60 1 0.02 0.01 -0.01 -0.04 -0.03 0.03 -0.02 -0.03 0.02 61 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.02 62 1 -0.02 -0.02 0.00 0.03 0.04 0.02 0.04 0.10 -0.02 63 6 0.01 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.01 64 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 67 1 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 0.03 68 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 69 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 88 89 90 A A A Frequencies -- 927.0353 938.4216 954.1101 Red. masses -- 3.8777 3.5153 3.3246 Frc consts -- 1.9634 1.8239 1.7832 IR Inten -- 16.8153 52.7578 2.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.01 -0.04 -0.02 0.00 0.01 0.00 2 6 0.06 0.00 0.07 -0.06 -0.02 -0.09 0.00 0.00 0.02 3 6 -0.04 0.05 0.08 -0.06 0.08 -0.03 0.01 -0.01 0.02 4 6 -0.05 0.03 -0.03 0.08 -0.04 0.05 -0.03 0.01 -0.02 5 6 0.02 0.01 0.06 -0.04 0.00 -0.07 0.02 0.00 0.02 6 1 -0.01 0.01 -0.04 -0.09 0.21 0.20 0.02 -0.04 -0.04 7 1 0.00 0.01 -0.14 0.06 -0.03 0.09 -0.02 0.00 -0.03 8 1 -0.05 0.15 0.03 0.09 -0.21 -0.01 -0.02 0.07 0.00 9 1 0.02 0.19 0.09 -0.03 -0.27 -0.12 -0.01 0.09 0.03 10 8 -0.03 -0.05 -0.06 0.01 0.04 0.06 0.00 -0.01 -0.01 11 8 0.03 -0.06 -0.11 0.07 -0.04 0.03 -0.01 0.00 -0.02 12 8 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 -0.07 -0.11 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 14 8 0.02 -0.05 -0.03 -0.01 0.03 0.00 0.01 -0.01 0.00 15 1 0.00 -0.04 -0.02 -0.02 0.04 0.01 0.01 -0.02 -0.01 16 6 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 17 8 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.03 -0.01 -0.01 -0.04 0.02 0.02 0.01 -0.01 -0.01 22 1 0.02 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 23 6 -0.16 0.02 0.11 -0.12 0.16 -0.11 -0.02 -0.03 0.01 24 6 0.00 0.04 -0.04 -0.02 0.02 0.08 0.05 -0.03 -0.02 25 6 -0.12 -0.07 -0.09 -0.09 0.01 -0.12 0.02 0.00 -0.03 26 6 0.02 0.04 0.03 0.06 0.07 0.02 0.00 -0.03 0.00 27 6 0.20 0.06 0.12 0.07 -0.06 0.02 0.04 0.04 0.03 28 1 -0.33 -0.09 0.05 -0.12 0.25 -0.25 -0.07 -0.08 0.01 29 1 -0.19 -0.13 -0.12 -0.22 -0.15 -0.17 0.02 0.06 -0.01 30 1 -0.14 0.10 -0.12 0.05 0.03 0.08 -0.04 -0.02 -0.03 31 1 0.44 -0.12 0.01 0.03 -0.28 0.19 0.10 0.05 -0.03 32 1 0.05 0.13 -0.05 0.07 0.06 0.15 0.01 -0.08 -0.03 33 8 -0.07 -0.04 -0.05 0.03 -0.02 0.02 -0.03 0.00 -0.02 34 8 0.06 0.03 0.04 0.04 0.00 -0.03 0.04 0.01 0.05 35 8 0.01 0.00 0.00 0.02 -0.03 -0.01 -0.03 0.02 0.02 36 1 -0.07 0.13 0.13 -0.08 0.07 0.15 -0.03 0.00 0.02 37 8 -0.01 0.00 0.00 -0.04 -0.02 0.03 0.00 0.00 0.00 38 1 -0.05 -0.04 0.05 -0.06 -0.04 0.05 0.02 0.01 -0.01 39 6 0.09 0.04 0.02 0.04 -0.02 -0.05 0.01 0.02 0.01 40 8 -0.01 0.00 -0.03 0.05 -0.05 0.02 -0.01 0.00 0.00 41 8 0.00 -0.03 0.00 0.05 -0.08 0.01 -0.01 0.00 0.00 42 6 0.00 0.00 -0.01 -0.07 0.06 0.04 0.00 0.00 0.00 43 1 0.05 -0.03 -0.01 -0.09 0.06 0.03 0.01 0.00 0.00 44 1 -0.03 0.01 0.03 -0.04 0.03 0.00 0.00 0.00 0.00 45 1 -0.02 0.01 0.03 -0.05 0.05 0.01 0.00 0.00 0.00 46 6 -0.03 0.00 -0.04 0.00 -0.03 0.06 0.09 -0.05 0.08 47 6 0.03 -0.03 0.04 -0.01 0.02 -0.02 0.02 0.02 -0.07 48 6 -0.01 -0.01 -0.04 0.01 -0.01 0.03 0.10 0.06 0.22 49 6 -0.03 0.05 0.02 0.00 -0.01 -0.02 -0.02 -0.07 -0.06 50 6 0.01 -0.09 -0.01 -0.01 0.07 0.01 -0.17 0.04 -0.17 51 1 -0.02 0.08 -0.05 -0.01 -0.14 0.08 0.14 -0.16 0.21 52 1 -0.02 -0.12 -0.09 0.02 0.04 0.05 0.13 0.32 0.34 53 1 0.00 0.06 0.05 -0.04 0.00 -0.05 0.08 -0.05 0.02 54 1 -0.04 -0.24 0.11 0.02 0.18 -0.07 -0.37 0.34 -0.29 55 1 0.03 -0.08 0.03 -0.02 0.06 -0.03 -0.01 -0.02 -0.11 56 8 0.01 0.06 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.03 57 8 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.05 -0.02 58 1 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.01 0.01 59 8 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.03 60 1 0.00 0.00 0.01 0.03 0.01 -0.02 0.08 0.05 -0.07 61 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.01 62 1 -0.05 -0.08 -0.01 -0.02 0.01 -0.03 0.03 0.09 -0.05 63 6 0.02 0.03 0.00 0.01 -0.02 0.00 -0.03 -0.11 0.03 64 8 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.06 65 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.02 66 6 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.02 0.03 0.05 67 1 0.01 0.00 -0.03 -0.01 0.01 0.04 -0.03 0.02 0.14 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 69 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 0.06 91 92 93 A A A Frequencies -- 968.9771 985.3556 1020.1173 Red. masses -- 3.7933 4.1526 3.5035 Frc consts -- 2.0984 2.3755 2.1481 IR Inten -- 15.4625 2.7913 88.3578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.01 0.17 0.14 -0.11 0.01 0.00 -0.01 2 6 0.04 -0.03 -0.08 -0.14 -0.16 0.03 0.07 0.02 0.00 3 6 -0.11 0.15 -0.06 -0.06 0.05 -0.01 -0.01 0.02 -0.01 4 6 0.17 -0.04 0.08 -0.11 -0.01 0.10 0.01 -0.01 0.02 5 6 -0.10 0.00 -0.04 0.09 0.01 -0.08 -0.01 0.00 -0.02 6 1 -0.16 0.27 0.20 -0.01 0.19 0.05 -0.02 -0.01 -0.03 7 1 0.20 0.02 0.03 -0.15 -0.11 0.13 0.03 0.02 0.00 8 1 0.10 -0.27 0.07 -0.24 -0.34 -0.27 -0.02 -0.07 -0.03 9 1 0.10 -0.34 -0.11 -0.14 -0.41 0.00 0.02 -0.03 0.00 10 8 -0.02 0.02 0.03 0.02 0.08 0.07 -0.04 -0.02 0.03 11 8 0.11 -0.08 -0.01 0.07 -0.02 0.00 -0.03 0.02 -0.01 12 8 0.00 -0.03 0.02 0.04 0.04 -0.01 0.00 -0.01 0.00 13 1 0.01 -0.07 0.03 -0.03 -0.01 -0.04 0.01 -0.01 0.01 14 8 -0.02 0.04 -0.01 0.01 -0.05 -0.03 0.00 0.00 0.00 15 1 -0.07 0.12 0.08 0.12 -0.20 -0.16 0.00 0.00 0.00 16 6 -0.03 -0.06 -0.03 0.08 0.15 0.08 0.01 0.02 0.00 17 8 0.06 0.02 -0.01 -0.14 -0.03 0.05 -0.01 0.00 0.00 18 8 0.02 0.02 0.00 -0.06 -0.05 0.01 0.00 0.00 0.00 19 6 -0.04 0.03 0.03 0.10 -0.08 -0.09 0.01 -0.01 -0.01 20 1 -0.01 -0.02 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 21 1 -0.09 0.04 0.06 0.21 -0.10 -0.13 0.02 -0.01 -0.01 22 1 -0.05 0.00 0.02 0.12 -0.02 -0.06 0.01 0.00 -0.01 23 6 -0.04 -0.10 0.16 -0.02 -0.02 0.05 0.00 -0.03 0.00 24 6 0.04 -0.01 -0.03 0.02 -0.01 0.00 -0.01 -0.03 0.05 25 6 0.03 -0.04 0.10 0.01 -0.01 0.03 0.03 0.02 -0.03 26 6 -0.07 0.06 -0.02 -0.02 0.04 -0.01 0.01 -0.02 0.00 27 6 -0.01 0.02 -0.05 -0.01 0.00 -0.03 0.02 0.01 -0.01 28 1 -0.11 -0.20 0.24 -0.04 -0.05 0.07 -0.06 -0.08 0.00 29 1 0.05 -0.05 0.10 -0.01 -0.04 0.02 0.01 0.03 -0.03 30 1 -0.07 0.08 -0.05 0.00 0.04 0.00 -0.01 -0.03 0.02 31 1 0.10 0.16 -0.24 0.03 0.03 -0.08 0.04 0.04 -0.03 32 1 -0.03 0.01 -0.12 -0.01 0.00 -0.03 -0.18 -0.16 -0.02 33 8 -0.02 0.04 -0.06 0.00 0.02 -0.02 -0.01 0.02 -0.03 34 8 -0.04 -0.01 0.01 -0.02 -0.01 0.00 -0.05 0.03 0.09 35 8 0.01 0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.02 36 1 0.07 -0.03 -0.10 0.03 -0.01 -0.03 -0.02 -0.04 -0.01 37 8 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 38 1 -0.05 -0.06 0.07 -0.05 -0.03 -0.01 0.00 0.00 0.01 39 6 0.03 0.03 0.07 0.01 0.01 0.03 0.01 0.01 0.01 40 8 -0.05 0.04 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 41 8 -0.03 0.03 -0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 42 6 0.06 -0.04 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 43 1 0.11 -0.07 -0.03 0.04 -0.03 -0.01 0.01 0.00 0.00 44 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.03 -0.03 0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 46 6 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.07 -0.01 0.16 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.06 -0.07 48 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.10 -0.14 0.01 49 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.09 0.05 0.08 50 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.19 -0.01 -0.16 51 1 0.03 0.04 -0.02 0.01 0.02 -0.01 -0.05 0.03 0.17 52 1 0.01 0.05 0.03 0.00 0.01 0.00 -0.12 -0.33 -0.09 53 1 0.02 -0.02 0.00 0.00 -0.01 -0.01 0.09 -0.02 0.30 54 1 -0.06 -0.01 0.00 -0.01 -0.01 0.01 0.27 0.14 -0.29 55 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 0.28 -0.12 56 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.04 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 58 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.12 0.04 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 -0.04 60 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.20 0.10 -0.14 61 8 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.04 -0.03 62 1 0.02 0.02 0.01 0.00 0.01 0.00 -0.05 -0.24 0.09 63 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 -0.01 64 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.05 67 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 94 95 96 A A A Frequencies -- 1023.3706 1027.8320 1038.6095 Red. masses -- 4.8509 4.3473 2.8069 Frc consts -- 2.9932 2.7059 1.7839 IR Inten -- 358.3657 182.9006 131.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.06 0.04 0.00 -0.04 -0.03 0.01 0.04 2 6 0.25 0.06 0.04 0.22 0.06 0.02 0.10 0.08 -0.15 3 6 -0.05 0.05 -0.07 -0.03 0.04 -0.04 0.03 0.03 0.07 4 6 0.07 -0.02 0.08 0.05 -0.01 0.06 -0.14 -0.09 -0.03 5 6 -0.05 0.00 -0.05 -0.03 0.00 -0.04 0.16 0.02 -0.08 6 1 -0.07 -0.08 -0.16 -0.05 -0.08 -0.13 -0.02 0.11 0.25 7 1 0.14 0.08 0.00 0.10 0.06 0.00 -0.29 -0.19 0.24 8 1 -0.12 -0.36 -0.10 -0.09 -0.25 -0.09 0.23 0.55 -0.03 9 1 0.05 -0.12 0.02 0.03 -0.06 0.01 0.06 -0.05 -0.16 10 8 -0.12 -0.05 0.10 -0.11 -0.05 0.09 -0.08 -0.05 0.06 11 8 -0.13 0.08 -0.01 -0.11 0.07 -0.01 0.01 0.00 0.06 12 8 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 13 1 0.08 -0.02 0.05 0.05 -0.03 0.04 -0.09 -0.09 -0.03 14 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.04 0.04 15 1 -0.02 0.03 0.03 -0.02 0.02 0.01 0.17 -0.23 -0.22 16 6 0.03 0.07 0.02 0.03 0.05 0.01 0.00 0.02 -0.01 17 8 -0.04 -0.01 0.02 -0.03 -0.01 0.01 0.00 -0.01 0.00 18 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 19 6 0.03 -0.02 -0.03 0.02 -0.01 -0.02 -0.01 0.00 0.00 20 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.01 21 1 0.08 -0.03 -0.03 0.06 -0.03 -0.02 0.02 -0.01 -0.01 22 1 0.06 -0.01 -0.02 0.05 -0.01 -0.02 0.01 0.01 0.01 23 6 0.04 0.03 0.01 0.02 0.02 0.00 -0.03 -0.01 0.03 24 6 -0.05 0.02 -0.04 0.05 0.02 0.00 0.05 -0.01 0.05 25 6 -0.01 -0.02 -0.01 -0.03 0.00 -0.02 0.01 0.02 0.00 26 6 0.00 -0.03 0.04 0.00 -0.04 0.02 -0.01 0.01 -0.02 27 6 0.01 -0.04 -0.02 0.03 -0.03 0.00 0.04 -0.03 -0.05 28 1 0.06 0.04 0.02 0.02 0.03 -0.02 -0.07 -0.02 -0.01 29 1 0.04 0.03 0.00 -0.04 -0.01 -0.02 -0.06 -0.06 -0.02 30 1 -0.03 -0.05 0.05 -0.01 -0.06 0.04 0.04 -0.05 0.09 31 1 0.00 -0.03 -0.01 0.03 -0.03 0.01 0.02 0.06 -0.09 32 1 -0.04 0.05 -0.05 0.12 0.09 0.03 0.02 -0.01 0.02 33 8 -0.01 -0.03 0.01 -0.01 -0.03 0.00 -0.01 0.02 -0.04 34 8 0.03 0.01 0.02 0.01 -0.01 -0.04 -0.04 -0.01 -0.01 35 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.04 -0.03 0.05 0.02 0.07 0.00 0.02 0.00 -0.02 37 8 0.03 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 38 1 -0.05 -0.05 0.03 -0.03 -0.03 0.02 -0.03 -0.03 0.06 39 6 -0.02 0.00 -0.03 -0.01 0.01 -0.04 0.02 0.00 0.02 40 8 0.02 -0.01 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 41 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 42 6 -0.01 0.01 0.01 -0.02 0.02 0.01 0.02 -0.01 -0.01 43 1 -0.03 0.02 0.01 -0.04 0.03 0.01 0.03 -0.02 -0.01 44 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 45 1 -0.02 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 46 6 -0.02 -0.07 0.01 0.05 0.07 -0.06 0.01 0.00 -0.01 47 6 0.08 -0.10 0.17 -0.08 0.09 -0.17 0.00 -0.01 0.02 48 6 0.05 0.12 -0.07 -0.02 -0.08 0.08 0.01 0.02 -0.01 49 6 0.07 0.03 -0.03 -0.05 -0.05 0.00 0.01 -0.01 0.00 50 6 0.02 0.07 -0.03 -0.09 -0.08 0.09 0.00 0.01 0.01 51 1 -0.09 -0.29 -0.03 0.11 0.31 -0.02 0.00 -0.03 -0.01 52 1 0.08 -0.01 -0.13 -0.05 0.13 0.19 0.02 0.03 -0.01 53 1 0.16 -0.03 0.10 -0.23 0.05 -0.24 0.00 -0.02 -0.01 54 1 0.02 0.19 -0.11 -0.14 -0.26 0.22 0.00 0.03 0.00 55 1 0.08 -0.27 0.13 -0.06 0.20 -0.10 0.01 -0.02 0.02 56 8 -0.03 0.07 -0.11 0.04 -0.05 0.14 0.00 0.00 -0.01 57 8 -0.02 -0.01 -0.03 0.02 0.01 0.02 0.00 0.00 0.00 58 1 -0.02 -0.07 -0.02 0.02 0.04 0.02 0.00 -0.01 -0.01 59 8 -0.07 -0.02 0.04 0.04 0.01 -0.03 -0.01 0.00 0.01 60 1 -0.21 -0.12 0.15 0.17 0.10 -0.13 -0.03 -0.02 0.02 61 8 -0.03 -0.06 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 62 1 0.02 0.04 0.02 -0.02 0.04 -0.08 -0.01 0.00 -0.01 63 6 0.05 -0.04 0.03 -0.07 0.04 -0.03 -0.01 0.00 0.00 64 8 0.00 0.00 -0.06 0.00 0.01 0.08 0.00 0.00 0.00 65 8 -0.01 0.02 0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 66 6 -0.02 0.02 0.05 0.02 -0.03 -0.07 0.00 0.00 -0.01 67 1 -0.02 0.02 0.08 0.03 -0.01 -0.09 0.00 0.00 0.00 68 1 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 69 1 0.01 -0.01 0.05 0.00 0.00 -0.07 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1049.3769 1054.5850 1073.1411 Red. masses -- 4.7240 3.0998 4.0445 Frc consts -- 3.0650 2.0312 2.7443 IR Inten -- 179.2270 59.4470 51.0707 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.04 0.08 -0.05 -0.04 0.01 0.00 -0.01 3 6 0.00 0.00 -0.01 -0.05 0.09 0.06 -0.01 0.01 0.00 4 6 0.04 0.03 0.00 -0.04 0.00 0.02 -0.01 -0.01 0.01 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.03 0.01 0.00 -0.01 6 1 0.00 -0.06 -0.09 -0.06 0.10 0.10 -0.01 0.02 0.02 7 1 0.10 0.07 -0.10 -0.05 -0.04 0.03 -0.02 -0.02 0.03 8 1 -0.08 -0.18 0.00 0.05 0.11 -0.02 0.02 0.04 0.00 9 1 -0.03 0.07 0.04 0.06 -0.15 -0.05 0.03 -0.03 -0.01 10 8 0.00 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.00 11 8 -0.03 -0.01 -0.03 0.05 -0.09 -0.10 0.01 -0.01 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.03 0.00 -0.08 -0.12 -0.02 0.00 0.00 0.00 14 8 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.05 0.07 0.07 0.04 -0.07 -0.07 0.02 -0.03 -0.02 16 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 -0.18 -0.09 0.03 -0.02 -0.07 -0.03 -0.08 -0.05 24 6 0.14 -0.03 0.27 -0.07 0.03 -0.03 -0.09 -0.02 0.02 25 6 0.10 0.07 -0.13 0.14 0.00 0.01 0.02 -0.03 -0.05 26 6 0.08 -0.06 -0.05 -0.08 -0.04 -0.08 0.03 -0.01 0.06 27 6 0.08 0.10 0.02 -0.05 0.07 0.16 -0.01 0.07 -0.04 28 1 -0.28 -0.36 -0.06 0.05 -0.03 0.01 -0.08 -0.15 0.03 29 1 -0.05 -0.11 -0.18 0.33 0.24 0.09 0.15 0.00 -0.04 30 1 0.06 -0.09 -0.01 -0.37 0.16 -0.47 0.03 -0.05 0.12 31 1 0.10 0.12 -0.01 -0.13 -0.03 0.28 -0.02 0.09 -0.04 32 1 0.08 -0.25 0.36 -0.04 -0.06 0.07 -0.04 -0.10 0.11 33 8 0.03 0.11 -0.06 0.03 -0.01 0.07 0.04 0.05 0.02 34 8 -0.14 -0.04 -0.07 0.03 0.00 -0.01 0.05 0.01 -0.01 35 8 -0.07 0.03 0.06 -0.05 0.03 0.04 -0.03 0.01 0.01 36 1 -0.04 0.02 0.00 0.05 -0.11 -0.12 -0.08 0.06 0.12 37 8 -0.07 -0.03 0.06 0.00 0.01 0.01 0.01 0.00 -0.02 38 1 0.09 0.10 -0.07 0.01 0.03 -0.05 -0.01 -0.02 0.00 39 6 0.04 0.06 -0.01 -0.02 0.03 -0.09 0.01 0.00 0.02 40 8 0.01 -0.03 0.00 0.07 -0.07 0.00 -0.03 0.02 0.02 41 8 -0.03 0.02 0.01 -0.01 0.02 0.03 0.00 0.01 -0.01 42 6 -0.02 0.01 0.01 -0.06 0.05 0.03 0.03 -0.02 -0.01 43 1 -0.04 0.02 0.01 -0.10 0.07 0.03 0.00 0.00 -0.01 44 1 -0.01 0.01 -0.01 -0.01 0.02 -0.03 0.01 0.00 0.00 45 1 0.02 0.00 -0.01 -0.04 0.04 -0.02 0.02 -0.02 -0.01 46 6 0.05 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.02 -0.01 47 6 -0.01 -0.01 0.05 0.00 -0.01 0.00 -0.05 0.08 -0.09 48 6 0.05 0.04 -0.07 -0.01 -0.01 -0.01 0.05 -0.04 0.01 49 6 0.05 -0.03 0.01 0.00 0.00 0.02 0.13 0.24 -0.14 50 6 0.01 0.03 0.04 -0.01 0.00 0.01 -0.01 -0.03 0.00 51 1 0.02 -0.11 -0.02 -0.01 0.01 -0.01 0.04 0.16 0.04 52 1 0.07 0.07 -0.06 -0.01 -0.01 -0.01 -0.10 -0.27 -0.08 53 1 -0.05 -0.06 -0.07 0.01 0.00 0.03 0.04 0.39 -0.32 54 1 0.06 0.07 0.00 0.03 -0.01 0.00 0.07 -0.28 0.13 55 1 0.00 -0.07 0.05 0.00 -0.01 0.00 -0.06 0.12 -0.09 56 8 -0.01 0.00 -0.03 0.00 0.00 0.00 0.02 -0.02 0.07 57 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 58 1 -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 59 8 -0.05 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.02 0.01 60 1 -0.09 -0.04 0.06 0.00 0.00 0.00 0.14 0.11 -0.13 61 8 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.09 -0.16 0.13 62 1 -0.03 0.00 -0.04 0.03 0.01 0.03 0.01 0.23 -0.04 63 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.04 -0.04 0.03 64 8 -0.01 0.02 0.05 0.00 0.00 0.00 0.02 -0.04 -0.10 65 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 66 6 0.01 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.03 0.09 67 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.03 68 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 0.05 69 1 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.02 0.06 100 101 102 A A A Frequencies -- 1077.8485 1088.7242 1089.5104 Red. masses -- 5.5738 4.7109 6.7838 Frc consts -- 3.8152 3.2900 4.7445 IR Inten -- 49.0312 64.2696 17.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.02 0.00 0.08 0.07 -0.03 2 6 -0.05 -0.03 0.01 0.02 -0.03 0.00 0.07 -0.17 0.02 3 6 0.00 -0.02 0.00 -0.02 0.02 -0.01 -0.13 0.00 0.03 4 6 -0.01 -0.01 -0.01 -0.03 0.01 0.05 -0.11 0.13 0.17 5 6 0.01 0.01 0.01 0.04 0.02 -0.01 0.10 0.09 -0.02 6 1 0.01 0.04 0.05 -0.01 0.03 -0.01 -0.07 -0.02 -0.11 7 1 -0.04 -0.04 0.04 -0.05 -0.01 0.09 -0.09 0.11 0.15 8 1 0.05 0.09 0.03 0.02 0.03 -0.02 -0.04 -0.09 -0.10 9 1 -0.01 -0.03 0.01 0.04 -0.10 -0.01 0.07 -0.30 0.00 10 8 0.04 0.02 -0.03 0.00 0.01 0.00 0.04 0.05 -0.01 11 8 -0.01 0.04 0.04 0.00 0.00 0.00 -0.10 0.08 -0.02 12 8 0.01 0.01 -0.01 0.01 0.00 0.00 0.07 0.05 -0.01 13 1 -0.01 0.03 -0.01 0.01 0.00 0.00 -0.06 -0.11 -0.04 14 8 0.00 0.01 0.01 0.00 -0.02 -0.01 0.04 -0.13 -0.07 15 1 0.02 -0.03 -0.02 0.05 -0.08 -0.06 0.10 -0.22 -0.13 16 6 -0.01 -0.02 0.00 -0.03 -0.02 0.00 -0.13 -0.13 -0.02 17 8 0.02 -0.01 -0.02 0.04 -0.03 -0.04 0.22 -0.11 -0.18 18 8 0.00 0.01 0.01 0.00 0.01 0.02 -0.02 0.06 0.08 19 6 -0.02 0.01 0.01 -0.04 0.02 0.03 -0.20 0.09 0.14 20 1 -0.02 0.01 0.01 -0.04 0.02 0.02 -0.18 0.08 0.10 21 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.03 0.04 0.03 22 1 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.09 0.04 0.10 23 6 -0.01 -0.12 0.12 -0.04 -0.09 -0.06 0.04 0.05 0.00 24 6 0.06 -0.03 -0.01 -0.11 -0.02 -0.01 0.04 -0.01 0.03 25 6 -0.11 0.03 0.05 -0.04 -0.04 -0.06 -0.03 0.02 -0.01 26 6 -0.08 0.01 0.09 0.03 -0.03 0.13 0.01 -0.03 0.02 27 6 0.04 -0.03 -0.07 -0.03 0.09 -0.06 -0.01 -0.01 0.00 28 1 -0.01 -0.28 0.38 -0.08 -0.19 0.07 0.02 0.07 -0.08 29 1 -0.09 0.00 0.04 0.13 0.02 -0.04 -0.07 -0.03 -0.02 30 1 0.13 -0.11 0.33 0.06 -0.11 0.26 0.07 -0.07 0.10 31 1 0.16 0.14 -0.29 -0.04 0.12 -0.06 -0.01 0.01 -0.01 32 1 0.03 -0.01 -0.05 -0.02 -0.09 0.11 0.00 0.03 -0.04 33 8 0.00 0.02 -0.01 0.05 0.05 0.05 -0.03 -0.02 -0.04 34 8 -0.04 0.00 0.01 0.08 0.02 -0.02 -0.03 0.00 0.02 35 8 0.06 -0.03 -0.05 -0.01 0.00 0.01 0.01 -0.01 -0.01 36 1 0.00 0.06 0.05 -0.10 0.05 0.15 -0.01 0.02 0.02 37 8 0.07 0.02 -0.07 0.04 0.01 -0.05 0.01 0.00 -0.01 38 1 -0.04 -0.08 0.05 -0.04 -0.05 0.01 0.00 0.00 -0.01 39 6 -0.03 0.12 -0.20 0.00 0.01 0.00 -0.01 -0.02 0.03 40 8 0.23 -0.22 -0.07 -0.02 0.01 0.02 -0.03 0.03 0.01 41 8 -0.07 0.07 0.10 -0.01 0.01 -0.01 0.01 -0.01 -0.01 42 6 -0.20 0.17 0.06 0.02 -0.02 0.00 0.02 -0.02 -0.01 43 1 -0.16 0.10 0.05 -0.03 0.02 0.00 0.02 -0.01 0.00 44 1 -0.10 0.05 -0.03 0.02 -0.01 -0.01 0.02 -0.01 0.00 45 1 -0.13 0.14 0.01 0.02 -0.02 -0.02 0.02 -0.02 0.00 46 6 -0.01 0.01 0.00 0.04 -0.07 0.04 0.00 -0.02 0.02 47 6 0.00 0.00 0.00 0.14 -0.04 0.05 -0.07 0.04 -0.02 48 6 -0.01 0.00 0.00 -0.19 -0.01 0.10 0.15 0.02 -0.06 49 6 0.02 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.02 0.00 50 6 0.01 0.00 -0.01 -0.03 0.02 0.04 0.05 -0.01 -0.04 51 1 -0.01 0.03 -0.01 0.04 -0.25 0.11 0.02 0.02 0.03 52 1 -0.02 -0.03 -0.01 -0.20 -0.12 0.05 0.15 0.06 -0.04 53 1 0.03 0.02 0.00 0.27 0.14 0.11 -0.20 -0.07 -0.09 54 1 -0.01 -0.03 0.01 0.01 0.11 -0.04 0.05 0.02 -0.06 55 1 0.00 0.02 -0.01 0.13 0.08 0.06 -0.08 -0.07 -0.05 56 8 0.00 -0.01 0.00 -0.02 0.05 -0.02 0.01 -0.02 0.00 57 8 0.00 0.00 0.00 -0.06 -0.04 -0.05 0.02 0.01 0.02 58 1 0.00 0.01 0.00 0.06 0.16 0.15 -0.05 -0.11 -0.10 59 8 0.00 0.00 0.00 0.10 0.05 -0.07 -0.07 -0.03 0.05 60 1 0.00 0.00 0.00 -0.07 -0.09 0.06 0.06 0.07 -0.05 61 8 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.08 0.18 -0.04 -0.06 -0.12 0.01 63 6 0.01 -0.02 0.01 -0.06 0.05 -0.05 0.00 0.01 -0.01 64 8 0.01 -0.01 -0.03 -0.05 0.08 0.18 0.00 0.00 0.01 65 8 -0.01 0.01 0.01 0.03 -0.05 -0.03 0.00 0.00 0.00 66 6 -0.01 0.01 0.03 0.03 -0.04 -0.16 0.00 0.00 -0.01 67 1 -0.01 0.00 0.01 0.02 0.00 0.02 0.00 -0.01 -0.01 68 1 -0.01 0.00 0.02 0.05 -0.03 -0.14 -0.01 0.00 -0.01 69 1 0.00 0.01 0.02 0.01 -0.05 -0.08 0.00 0.00 -0.01 103 104 105 A A A Frequencies -- 1092.6984 1094.8950 1110.4530 Red. masses -- 5.9148 3.9925 4.3095 Frc consts -- 4.1609 2.8199 3.1309 IR Inten -- 126.4569 232.8154 37.2589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.03 0.02 -0.01 2 6 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.08 0.09 -0.01 3 6 0.02 -0.01 0.00 0.02 0.02 -0.02 0.08 -0.05 -0.05 4 6 0.03 -0.03 -0.05 0.01 -0.04 -0.01 -0.02 0.06 0.03 5 6 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 6 1 0.01 0.01 0.05 0.01 0.04 0.03 0.11 -0.02 -0.10 7 1 0.03 -0.03 -0.06 -0.02 -0.05 0.04 -0.04 0.05 0.08 8 1 0.02 0.04 0.04 0.03 0.06 0.02 -0.11 -0.17 -0.06 9 1 -0.03 0.06 0.01 0.03 -0.01 0.00 -0.12 0.16 0.00 10 8 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.02 11 8 0.02 0.00 0.01 0.03 -0.03 0.00 0.01 0.05 0.10 12 8 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 13 1 -0.01 0.01 0.00 0.02 0.03 0.01 0.09 0.14 0.03 14 8 -0.01 0.03 0.02 -0.01 0.02 0.01 0.02 -0.04 -0.01 15 1 -0.03 0.06 0.04 0.01 0.00 -0.02 -0.02 0.01 0.02 16 6 0.03 0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.00 17 8 -0.04 0.03 0.04 -0.03 0.01 0.02 0.04 -0.03 -0.04 18 8 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.02 19 6 0.04 -0.02 -0.03 0.03 -0.01 -0.02 -0.04 0.01 0.03 20 1 0.04 -0.02 -0.02 0.02 -0.01 -0.01 -0.05 0.03 0.03 21 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.01 -0.01 22 1 0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.00 0.01 0.02 23 6 0.05 0.08 0.07 -0.05 -0.09 -0.07 -0.06 -0.01 0.07 24 6 0.01 0.01 -0.01 -0.14 -0.03 -0.05 -0.12 0.04 0.03 25 6 0.04 0.00 0.03 -0.05 -0.05 -0.05 0.23 -0.11 -0.09 26 6 -0.05 0.02 -0.05 0.00 -0.02 0.16 -0.09 0.09 -0.03 27 6 0.00 -0.07 0.03 -0.03 0.10 -0.05 0.11 -0.16 -0.09 28 1 0.09 0.15 -0.01 -0.08 -0.19 0.09 0.02 0.10 -0.03 29 1 0.05 0.04 0.04 0.15 0.08 -0.01 0.26 -0.15 -0.09 30 1 -0.11 0.07 -0.14 0.01 -0.10 0.27 -0.38 0.05 -0.06 31 1 0.02 -0.06 0.00 -0.05 0.11 -0.04 0.23 -0.12 -0.22 32 1 -0.11 0.05 -0.15 -0.09 -0.14 0.08 -0.15 -0.05 0.05 33 8 -0.05 -0.05 -0.04 0.06 0.05 0.07 0.01 0.00 -0.04 34 8 -0.02 0.01 0.06 0.11 0.03 0.01 0.08 -0.01 -0.02 35 8 -0.01 0.00 0.00 0.00 0.00 0.01 -0.10 0.07 0.09 36 1 0.02 -0.04 -0.04 -0.08 0.02 0.12 0.00 -0.09 -0.07 37 8 0.01 0.00 0.00 0.05 0.01 -0.07 0.02 0.00 -0.02 38 1 -0.02 -0.01 0.02 -0.06 -0.08 0.03 -0.19 -0.18 0.19 39 6 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 40 8 0.04 -0.03 -0.03 -0.02 0.01 0.02 0.02 -0.02 -0.03 41 8 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 42 6 -0.03 0.03 0.01 0.02 -0.02 0.00 -0.03 0.02 0.00 43 1 0.02 -0.02 0.00 -0.03 0.03 0.00 0.06 -0.05 -0.01 44 1 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.04 0.01 0.02 45 1 -0.02 0.03 0.02 0.02 -0.02 -0.02 -0.02 0.02 0.03 46 6 0.05 -0.12 0.14 -0.03 -0.05 -0.01 0.00 -0.02 -0.04 47 6 -0.04 0.10 -0.02 -0.12 0.00 -0.03 -0.03 -0.02 -0.03 48 6 0.20 0.03 -0.03 0.17 0.02 -0.09 -0.03 -0.04 -0.04 49 6 0.00 0.16 -0.10 -0.12 -0.07 0.09 0.03 0.00 0.06 50 6 0.10 -0.03 -0.09 0.04 0.01 -0.03 -0.06 0.03 0.01 51 1 0.12 -0.17 0.27 -0.02 0.01 0.00 0.00 -0.08 0.00 52 1 0.12 -0.18 -0.12 0.24 0.23 0.01 -0.03 -0.01 -0.03 53 1 -0.10 0.13 -0.17 -0.33 -0.24 0.00 0.07 -0.03 0.12 54 1 0.17 0.11 -0.21 0.07 0.06 -0.07 -0.01 0.02 0.00 55 1 -0.08 0.01 -0.10 -0.10 -0.21 -0.05 -0.01 -0.06 0.00 56 8 0.00 -0.01 0.00 0.02 0.00 0.02 0.01 0.01 0.03 57 8 -0.01 -0.03 -0.01 0.06 0.05 0.04 0.02 0.03 0.02 58 1 -0.05 -0.08 -0.07 -0.07 -0.19 -0.17 -0.01 -0.03 -0.03 59 8 -0.10 -0.05 0.06 -0.08 -0.03 0.07 0.01 0.00 0.00 60 1 0.14 0.13 -0.12 0.06 0.07 -0.03 0.03 0.02 -0.03 61 8 -0.05 -0.08 0.07 0.05 0.07 -0.06 0.00 0.01 -0.01 62 1 -0.04 -0.03 0.04 -0.07 -0.23 0.02 0.01 -0.02 0.01 63 6 -0.07 0.08 -0.09 0.00 0.02 -0.01 -0.01 -0.01 0.01 64 8 -0.08 0.11 0.24 -0.01 0.00 0.02 0.00 0.00 0.00 65 8 0.03 -0.07 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 66 6 0.05 -0.05 -0.21 0.00 0.00 -0.01 0.00 0.00 -0.01 67 1 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.02 68 1 0.05 -0.04 -0.18 0.00 0.00 -0.01 0.01 -0.01 -0.01 69 1 0.01 -0.06 -0.11 0.00 0.00 -0.01 0.00 -0.01 0.00 106 107 108 A A A Frequencies -- 1112.7467 1117.1179 1121.1478 Red. masses -- 4.7773 3.9544 3.0423 Frc consts -- 3.4852 2.9076 2.2531 IR Inten -- 146.6132 95.4946 88.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.05 0.17 -0.09 0.00 0.08 -0.01 0.02 -0.01 0.01 3 6 0.19 0.04 -0.02 0.05 0.03 -0.07 -0.02 0.00 0.00 4 6 -0.06 0.21 0.07 -0.03 0.04 0.08 0.00 -0.01 0.00 5 6 0.01 -0.02 0.00 0.03 0.02 -0.02 0.00 0.00 -0.01 6 1 0.23 0.06 -0.16 0.08 0.02 -0.15 -0.03 -0.01 0.00 7 1 -0.07 0.19 0.13 -0.07 0.02 0.19 0.01 -0.01 0.00 8 1 -0.30 -0.43 -0.18 -0.04 -0.06 -0.06 0.03 0.04 0.01 9 1 -0.13 0.19 -0.09 0.01 0.04 -0.01 0.03 -0.03 0.00 10 8 -0.08 -0.07 0.07 -0.04 -0.03 0.02 0.00 0.00 0.00 11 8 0.11 -0.10 0.01 0.04 -0.03 0.01 -0.01 0.00 -0.02 12 8 -0.13 -0.08 0.01 -0.05 -0.04 0.00 0.01 0.01 0.00 13 1 0.07 0.15 0.05 0.10 0.11 0.04 0.00 -0.02 0.00 14 8 0.07 -0.13 -0.06 0.01 -0.04 -0.02 0.00 0.01 0.00 15 1 -0.11 0.08 0.08 0.03 -0.08 -0.06 0.01 -0.01 -0.01 16 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 18 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 20 1 -0.03 0.02 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 21 1 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.00 22 1 0.01 0.00 0.01 -0.04 0.02 0.02 0.00 0.00 0.00 23 6 -0.04 0.00 -0.05 0.03 -0.06 0.08 0.01 0.00 0.00 24 6 0.05 -0.05 0.00 -0.06 0.02 -0.11 0.03 -0.01 -0.03 25 6 -0.10 0.11 0.10 0.00 -0.07 0.00 -0.05 0.02 0.02 26 6 -0.11 -0.03 0.01 0.28 0.07 -0.11 0.05 -0.01 -0.02 27 6 0.01 0.04 0.08 -0.07 0.05 -0.06 -0.02 0.02 0.01 28 1 -0.06 0.01 -0.10 0.08 -0.15 0.33 0.01 -0.02 0.04 29 1 0.00 0.24 0.14 -0.29 -0.21 -0.06 -0.15 0.01 0.02 30 1 0.00 -0.02 0.02 0.38 0.15 -0.19 0.14 0.01 0.00 31 1 -0.04 0.09 0.09 -0.09 -0.06 0.01 -0.03 0.01 0.03 32 1 0.07 -0.06 0.03 -0.09 0.04 -0.15 0.05 0.03 -0.05 33 8 0.01 0.02 0.03 0.02 0.00 0.04 -0.01 0.00 0.01 34 8 -0.04 0.00 0.01 0.05 0.01 0.02 0.00 0.00 0.01 35 8 0.08 -0.05 -0.06 -0.03 0.02 0.00 0.02 -0.01 -0.02 36 1 0.05 0.00 -0.01 -0.01 -0.02 -0.02 0.01 -0.06 0.00 37 8 0.05 0.02 -0.03 -0.15 -0.05 0.14 -0.02 -0.01 0.02 38 1 0.02 -0.01 0.00 0.17 0.21 -0.12 0.06 0.06 -0.05 39 6 0.02 -0.01 0.01 -0.03 0.01 -0.04 0.00 0.00 -0.01 40 8 -0.01 0.01 0.01 0.04 -0.04 -0.02 0.00 0.00 0.00 41 8 0.00 -0.01 -0.01 -0.03 0.04 0.02 0.00 0.00 0.00 42 6 0.01 -0.01 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 44 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 45 1 0.02 -0.01 0.00 -0.04 0.03 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.02 -0.09 -0.08 47 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 0.00 -0.07 48 6 0.01 0.00 -0.01 0.02 0.02 0.02 -0.04 -0.10 -0.12 49 6 0.02 0.02 -0.01 -0.05 0.00 -0.02 0.16 0.06 0.14 50 6 0.01 0.01 -0.02 0.02 -0.02 0.00 -0.14 0.12 -0.08 51 1 0.01 -0.01 0.03 -0.01 0.06 -0.01 0.07 -0.33 0.11 52 1 0.00 -0.05 -0.03 0.03 0.04 0.03 -0.12 -0.19 -0.15 53 1 0.04 0.01 0.02 -0.08 0.01 -0.06 0.40 -0.11 0.48 54 1 -0.01 0.00 0.00 0.04 -0.01 -0.02 -0.19 0.08 -0.03 55 1 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.03 -0.10 -0.02 56 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.09 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.03 58 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.07 -0.06 59 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 60 1 0.01 0.01 -0.01 0.01 0.01 0.00 0.15 0.10 -0.13 61 8 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 62 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.05 -0.12 0.03 63 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.01 64 8 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.02 0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 67 1 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 0.01 0.08 68 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 -0.03 -0.06 69 1 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.04 -0.01 109 110 111 A A A Frequencies -- 1140.5063 1144.6257 1153.6151 Red. masses -- 3.1410 4.0164 3.1647 Frc consts -- 2.4072 3.1004 2.4815 IR Inten -- 7.2418 178.2757 45.8420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 0.00 0.02 0.01 0.00 0.00 2 6 0.06 -0.09 -0.13 -0.03 -0.03 0.11 -0.01 0.05 -0.05 3 6 0.04 0.02 0.17 0.13 0.17 -0.13 -0.06 -0.08 0.03 4 6 -0.04 0.19 -0.08 0.01 -0.06 0.07 -0.01 0.01 -0.01 5 6 -0.03 -0.05 0.02 0.02 0.01 0.02 0.00 0.01 -0.02 6 1 0.00 0.10 0.36 0.18 0.23 -0.20 -0.08 -0.11 0.03 7 1 -0.02 0.19 -0.11 -0.15 -0.21 0.34 0.06 0.08 -0.12 8 1 -0.10 -0.10 -0.02 0.10 0.20 0.08 -0.05 -0.10 -0.05 9 1 0.07 -0.26 -0.16 0.03 -0.14 0.10 -0.02 0.12 -0.04 10 8 0.01 0.02 0.03 0.03 -0.01 -0.07 -0.02 -0.01 0.03 11 8 -0.02 0.02 0.02 0.02 -0.03 -0.07 0.04 -0.03 0.02 12 8 -0.01 0.00 0.01 -0.12 -0.08 0.01 0.05 0.03 -0.01 13 1 -0.22 -0.24 -0.04 0.11 0.17 0.07 0.00 -0.02 -0.03 14 8 0.06 -0.08 -0.05 -0.02 0.01 0.00 0.00 0.00 0.00 15 1 -0.19 0.24 0.20 0.09 -0.13 -0.11 -0.01 0.01 0.01 16 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.05 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.07 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.10 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 21 1 -0.14 0.05 0.06 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.02 -0.03 0.01 0.00 0.00 -0.01 0.01 0.01 23 6 0.07 0.04 0.06 0.12 0.10 0.05 -0.01 -0.01 -0.01 24 6 -0.01 0.01 0.03 0.08 0.06 0.07 0.02 0.04 -0.05 25 6 0.04 -0.05 -0.07 0.03 -0.06 -0.11 0.00 -0.05 -0.03 26 6 0.05 0.00 0.05 0.01 -0.04 0.13 0.02 0.01 0.04 27 6 -0.07 0.02 -0.02 -0.11 0.06 0.04 -0.02 0.02 -0.02 28 1 0.05 0.00 0.09 0.05 0.08 -0.02 0.01 -0.02 0.04 29 1 -0.02 -0.21 -0.12 0.11 -0.21 -0.15 0.02 -0.05 -0.02 30 1 0.11 -0.11 0.23 -0.06 -0.09 0.18 -0.04 -0.02 0.05 31 1 -0.12 0.15 -0.05 -0.10 0.08 0.02 -0.06 0.01 0.02 32 1 -0.04 0.06 -0.04 0.07 0.17 -0.01 0.08 0.07 -0.01 33 8 -0.03 -0.02 -0.06 -0.07 -0.06 -0.09 0.01 -0.01 0.04 34 8 0.02 0.00 0.00 -0.04 -0.02 0.00 0.01 0.00 -0.01 35 8 -0.03 0.02 0.03 -0.04 0.02 0.04 -0.01 0.01 0.01 36 1 -0.05 0.03 0.05 -0.09 0.09 0.11 -0.03 -0.01 0.03 37 8 0.00 0.00 -0.02 0.03 0.01 -0.06 0.01 0.00 -0.01 38 1 -0.06 -0.04 0.03 -0.01 -0.02 -0.03 -0.03 -0.03 0.01 39 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 -0.01 0.00 -0.01 40 8 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 41 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.02 0.00 44 1 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 -0.01 45 1 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 46 6 0.00 -0.01 -0.02 0.02 0.05 0.01 0.06 0.17 0.11 47 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.05 0.12 0.06 48 6 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.07 0.00 -0.09 49 6 0.00 -0.01 0.00 0.03 -0.01 0.03 0.06 -0.01 0.09 50 6 0.00 0.01 0.01 -0.04 -0.01 0.00 -0.13 -0.07 0.01 51 1 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.05 0.22 0.06 52 1 -0.02 0.03 0.02 0.03 -0.06 -0.06 0.24 -0.30 -0.27 53 1 -0.01 0.00 -0.01 0.05 -0.04 0.07 0.17 -0.13 0.27 54 1 0.00 0.00 0.00 -0.08 0.00 0.02 -0.23 0.00 0.01 55 1 0.01 -0.03 0.01 0.00 0.11 0.01 -0.02 0.46 0.02 56 8 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.02 -0.09 -0.08 57 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.07 -0.04 58 1 0.00 -0.01 0.00 0.01 0.04 0.03 0.04 0.14 0.12 59 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 0.04 60 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.06 -0.03 0.06 61 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 62 1 -0.01 0.00 -0.01 -0.03 -0.04 -0.02 -0.03 -0.08 0.01 63 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 64 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 67 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.02 68 1 0.00 0.00 0.00 -0.01 0.02 0.03 -0.02 0.00 -0.01 69 1 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.03 0.02 0.04 112 113 114 A A A Frequencies -- 1155.4453 1157.8726 1170.9025 Red. masses -- 3.9239 2.9690 3.3067 Frc consts -- 3.0865 2.3452 2.6711 IR Inten -- 56.1863 24.7268 43.5182 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.10 -0.06 0.05 0.00 0.00 0.00 2 6 0.05 -0.15 0.05 0.01 -0.04 0.03 0.00 0.00 0.00 3 6 0.18 0.17 0.06 -0.03 0.02 -0.07 0.00 0.00 0.00 4 6 0.01 -0.01 -0.12 -0.02 0.09 0.15 0.00 -0.01 0.00 5 6 -0.04 -0.05 0.07 0.04 0.02 -0.02 0.00 0.00 0.00 6 1 0.19 0.34 0.25 0.00 -0.02 -0.21 0.00 -0.01 -0.02 7 1 -0.10 -0.17 0.03 -0.10 0.07 0.35 0.00 0.00 0.00 8 1 -0.03 0.07 0.09 0.19 0.27 0.07 0.00 0.00 0.00 9 1 0.04 -0.39 0.02 0.09 -0.08 0.03 0.00 0.01 0.00 10 8 0.04 0.02 -0.04 0.05 0.03 -0.05 0.00 0.00 0.00 11 8 -0.11 0.09 0.01 -0.07 0.06 0.01 0.00 0.00 0.00 12 8 -0.13 -0.07 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.13 -0.10 0.03 0.08 0.07 0.03 0.00 0.00 0.00 14 8 0.01 0.02 0.00 0.02 -0.07 -0.03 0.00 0.00 0.00 15 1 -0.12 0.18 0.12 0.08 -0.16 -0.10 0.01 -0.01 -0.01 16 6 0.02 0.04 0.02 -0.02 -0.09 -0.05 0.00 0.00 0.00 17 8 0.03 -0.03 -0.03 -0.09 0.09 0.08 0.00 0.00 0.00 18 8 -0.02 0.00 0.02 0.04 -0.01 -0.04 0.00 0.00 0.00 19 6 -0.05 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 0.00 20 1 -0.11 0.09 0.10 0.27 -0.23 -0.24 -0.01 0.00 0.01 21 1 0.15 -0.05 -0.04 -0.36 0.13 0.13 0.01 0.00 0.00 22 1 0.10 0.00 0.00 -0.20 -0.03 -0.03 0.01 0.00 0.00 23 6 -0.07 -0.06 -0.05 -0.05 -0.03 -0.03 0.01 0.01 0.01 24 6 -0.03 -0.01 -0.06 -0.02 -0.02 -0.01 -0.04 -0.03 0.03 25 6 -0.02 0.02 0.06 -0.01 0.03 0.04 0.00 0.03 0.01 26 6 0.00 0.01 -0.08 -0.04 0.01 -0.04 -0.01 0.00 -0.01 27 6 0.08 -0.05 -0.04 0.07 -0.05 -0.02 0.00 0.00 0.01 28 1 -0.02 -0.04 -0.01 -0.01 0.02 -0.08 -0.01 0.00 0.00 29 1 -0.08 0.13 0.09 0.00 0.10 0.06 -0.01 0.03 0.01 30 1 0.01 0.05 -0.13 -0.05 0.03 -0.07 0.04 0.01 0.00 31 1 0.12 -0.12 -0.04 0.15 -0.09 -0.07 0.01 0.02 -0.01 32 1 0.00 -0.08 0.01 -0.01 -0.07 0.03 -0.08 -0.06 0.02 33 8 0.04 0.03 0.07 0.02 0.02 0.03 0.00 0.01 -0.03 34 8 0.03 0.01 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.00 35 8 0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 36 1 0.06 -0.07 -0.07 0.04 -0.04 -0.04 0.01 -0.03 -0.02 37 8 -0.02 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.01 0.02 0.00 0.00 0.02 0.01 0.01 0.00 39 6 0.02 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 40 8 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 -0.04 0.04 0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 44 1 0.02 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 45 1 0.02 -0.02 -0.03 0.02 -0.01 0.00 0.00 0.00 0.01 46 6 0.02 0.05 0.04 0.01 0.03 0.02 -0.04 -0.15 -0.14 47 6 0.02 0.04 0.02 0.01 0.02 0.01 0.09 0.20 0.04 48 6 0.03 0.00 -0.03 0.01 0.00 -0.01 0.04 -0.01 -0.02 49 6 0.01 0.00 0.02 0.00 0.00 0.01 -0.02 -0.04 0.02 50 6 -0.04 -0.02 0.01 -0.02 -0.01 0.01 0.04 0.09 -0.02 51 1 0.02 0.09 0.02 0.01 0.04 0.01 -0.07 -0.15 -0.17 52 1 0.09 -0.10 -0.09 0.04 -0.04 -0.04 0.16 -0.05 -0.07 53 1 0.05 -0.04 0.08 0.02 -0.01 0.03 -0.21 -0.20 -0.05 54 1 -0.07 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.04 55 1 -0.01 0.15 0.00 0.00 0.07 0.00 0.25 0.45 0.32 56 8 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.03 0.04 0.14 57 8 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.12 -0.13 -0.09 58 1 0.01 0.05 0.04 0.01 0.02 0.02 0.10 0.22 0.28 59 8 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.02 60 1 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.01 0.03 61 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 62 1 0.01 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.09 0.00 63 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 64 8 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.04 65 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.04 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.08 -0.09 68 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.09 0.19 69 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.08 -0.01 -0.21 115 116 117 A A A Frequencies -- 1181.2391 1182.1902 1183.7548 Red. masses -- 1.7153 1.4062 1.2778 Frc consts -- 1.4101 1.1579 1.0549 IR Inten -- 41.4678 14.0732 10.2822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 8 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.03 0.04 0.01 9 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.03 0.07 -0.09 20 1 0.06 -0.01 -0.08 -0.05 0.01 0.06 -0.24 -0.02 0.34 21 1 0.00 0.00 -0.06 0.00 0.00 0.05 -0.11 0.05 0.35 22 1 -0.11 0.07 0.06 0.09 -0.06 -0.04 0.51 -0.38 -0.29 23 6 -0.03 -0.02 -0.02 0.02 0.02 0.03 0.00 0.00 0.00 24 6 0.08 0.08 -0.06 -0.05 -0.05 0.03 -0.02 -0.01 0.01 25 6 0.00 -0.06 -0.01 0.01 0.03 0.01 0.00 0.01 0.00 26 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 28 1 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 29 1 0.08 -0.03 0.00 -0.05 0.00 -0.01 -0.02 0.00 0.00 30 1 -0.15 0.01 -0.04 0.09 -0.01 0.03 0.04 0.00 0.00 31 1 -0.01 -0.06 0.02 0.02 0.04 -0.03 0.01 0.01 -0.01 32 1 0.09 0.10 -0.05 -0.06 -0.05 0.02 -0.02 -0.02 0.01 33 8 0.01 -0.02 0.07 -0.01 0.00 -0.04 0.00 0.00 -0.01 34 8 -0.07 -0.01 0.01 0.04 0.00 -0.01 0.01 0.00 0.00 35 8 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 36 1 -0.03 0.03 0.04 0.02 -0.02 -0.02 0.01 -0.01 -0.01 37 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 -0.03 0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 39 6 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 40 8 0.02 0.04 0.01 0.03 0.03 0.00 0.00 0.00 0.00 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.06 -0.08 0.01 -0.07 -0.08 0.00 -0.01 0.00 0.00 43 1 -0.03 0.27 0.09 0.03 0.26 0.09 0.02 0.00 0.00 44 1 -0.18 0.33 0.03 -0.25 0.39 0.06 -0.02 0.02 0.01 45 1 0.46 -0.24 -0.15 0.53 -0.26 -0.13 0.02 -0.01 0.00 46 6 0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.01 0.01 47 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 48 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 50 6 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 51 1 0.01 -0.03 0.00 -0.01 0.01 -0.01 0.01 0.01 0.02 52 1 -0.04 0.00 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.01 53 1 0.03 0.00 0.01 -0.02 0.00 -0.01 0.02 0.02 0.01 54 1 0.03 0.03 -0.04 -0.01 -0.02 0.02 -0.01 0.00 0.00 55 1 0.00 -0.05 -0.01 0.01 0.04 0.01 -0.02 -0.02 -0.02 56 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 58 1 -0.01 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.03 0.02 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 63 6 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 64 8 0.03 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.01 0.00 65 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.05 -0.05 0.01 0.05 0.05 -0.01 -0.04 -0.04 0.00 67 1 0.06 0.16 0.04 -0.05 -0.15 -0.07 0.03 0.13 0.08 68 1 0.02 0.15 0.28 -0.03 -0.13 -0.24 0.03 0.10 0.18 69 1 0.16 -0.07 -0.39 -0.15 0.07 0.35 0.13 -0.06 -0.27 118 119 120 A A A Frequencies -- 1184.8827 1192.7497 1202.9429 Red. masses -- 2.0272 1.5266 1.3864 Frc consts -- 1.6768 1.2796 1.1821 IR Inten -- 58.0105 41.1039 9.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 7 1 0.02 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.11 0.03 -0.16 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.08 -0.04 -0.20 0.02 -0.01 -0.02 0.00 0.00 0.00 22 1 -0.26 0.21 0.16 -0.01 0.02 0.01 0.00 0.00 0.00 23 6 0.03 0.03 0.03 0.00 -0.02 -0.03 0.00 0.00 0.00 24 6 -0.10 -0.10 0.06 0.00 0.01 -0.01 0.02 0.01 0.00 25 6 0.01 0.07 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 26 6 -0.02 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 27 6 -0.01 -0.01 0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 28 1 -0.01 -0.01 0.02 0.00 0.09 -0.22 0.00 0.00 0.00 29 1 -0.10 0.03 0.00 0.02 0.03 0.01 0.01 -0.01 0.00 30 1 0.19 -0.02 0.06 0.00 0.01 -0.02 -0.02 0.00 -0.01 31 1 0.02 0.08 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.01 32 1 -0.11 -0.12 0.06 0.02 0.01 0.00 0.01 0.01 -0.01 33 8 -0.02 0.01 -0.09 0.01 0.01 0.02 0.00 0.00 0.01 34 8 0.09 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 35 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.04 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.02 0.00 37 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.02 -0.03 0.12 0.00 0.00 0.00 40 8 0.01 0.00 0.00 0.06 -0.04 -0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 42 6 -0.02 -0.01 -0.01 -0.07 0.05 -0.11 0.00 0.00 0.00 43 1 0.04 0.02 0.01 0.62 -0.39 -0.08 -0.02 0.02 0.00 44 1 -0.06 0.07 0.03 -0.37 0.18 0.29 0.01 0.00 -0.01 45 1 0.09 -0.04 -0.01 0.04 0.05 0.28 0.01 -0.01 -0.01 46 6 0.01 0.05 0.04 0.00 0.00 0.00 -0.04 0.02 -0.03 47 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 50 6 -0.04 -0.02 0.03 0.00 0.00 0.00 0.02 0.01 -0.01 51 1 0.02 0.05 0.05 0.00 0.00 0.00 -0.03 0.04 -0.01 52 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.04 0.04 0.02 53 1 0.02 0.04 0.01 0.00 0.00 0.01 -0.09 -0.04 -0.06 54 1 -0.05 -0.01 0.02 0.00 0.00 0.00 0.04 -0.10 0.05 55 1 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.02 0.07 0.04 56 8 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 57 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 58 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.03 0.04 0.04 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.05 -0.03 0.04 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 63 6 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.05 0.02 64 8 0.03 0.03 0.00 0.00 0.00 0.00 0.02 -0.02 0.04 65 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 66 6 -0.08 -0.06 0.00 0.00 0.00 0.00 -0.09 0.08 -0.06 67 1 0.05 0.24 0.19 0.00 0.01 0.02 -0.17 0.12 0.68 68 1 0.08 0.17 0.31 0.01 0.00 0.00 0.35 -0.20 -0.36 69 1 0.24 -0.13 -0.50 0.00 -0.01 0.00 0.21 -0.27 0.01 121 122 123 A A A Frequencies -- 1210.4237 1226.9952 1238.2632 Red. masses -- 1.7081 1.2135 1.3176 Frc consts -- 1.4745 1.0764 1.1903 IR Inten -- 50.6862 88.3519 33.5106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.01 0.08 0.05 0.00 0.00 0.00 0.00 0.01 -0.02 5 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 -0.07 -0.07 -0.02 0.00 0.00 0.00 -0.04 0.01 0.11 7 1 -0.07 0.02 0.19 0.00 0.01 0.00 -0.06 -0.04 0.07 8 1 0.13 0.18 0.06 0.00 0.00 0.00 -0.03 -0.02 -0.02 9 1 0.05 -0.01 -0.02 0.00 0.00 0.00 0.07 -0.05 0.00 10 8 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 12 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 0.01 0.00 0.00 0.00 0.02 0.01 0.00 14 8 0.02 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.04 0.05 0.05 0.00 0.00 0.00 -0.05 0.07 0.05 16 6 0.04 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.07 -0.10 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.25 0.39 0.23 0.00 0.00 0.00 0.01 -0.02 -0.01 21 1 0.56 -0.24 -0.27 0.00 0.00 0.00 -0.03 0.01 0.01 22 1 0.17 0.24 0.13 0.00 0.00 0.00 -0.02 -0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.06 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.08 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.09 29 1 0.01 -0.01 0.00 0.01 0.01 0.00 0.53 0.30 0.10 30 1 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.27 -0.38 31 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.29 0.06 32 1 0.00 0.00 0.00 0.01 0.00 0.01 0.07 -0.02 0.11 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 36 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.12 0.18 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 38 1 0.02 0.01 -0.02 0.01 0.00 0.00 0.23 0.19 -0.21 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 47 6 0.00 0.00 0.00 0.03 0.05 0.07 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.02 0.02 -0.04 -0.01 -0.01 -0.01 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 50 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 51 1 0.00 0.00 0.00 -0.05 0.03 -0.09 0.01 -0.03 0.03 52 1 0.00 0.00 0.00 -0.42 0.27 0.18 0.03 0.06 0.01 53 1 0.00 0.00 0.00 0.06 0.01 0.05 -0.03 0.03 -0.03 54 1 0.00 0.00 0.00 -0.03 0.03 0.01 -0.02 -0.05 0.03 55 1 0.00 0.00 0.00 0.10 -0.13 0.13 0.00 0.02 0.01 56 8 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 57 8 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.07 -0.11 -0.09 0.01 0.01 0.01 59 8 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 60 1 -0.01 0.00 0.00 0.54 0.35 -0.44 -0.02 -0.01 0.02 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.04 -0.05 63 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.01 0.04 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.01 0.01 0.01 69 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1250.7627 1255.2170 1268.8057 Red. masses -- 1.1859 1.5059 1.6188 Frc consts -- 1.0931 1.3980 1.5354 IR Inten -- 135.7117 15.6439 101.6115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.05 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.18 0.12 -0.11 -0.01 -0.02 -0.01 0.00 0.01 0.00 7 1 0.35 0.55 -0.35 -0.03 -0.05 0.02 0.00 0.01 0.02 8 1 0.05 -0.02 0.03 0.00 0.00 0.00 0.02 0.02 0.01 9 1 -0.01 -0.03 -0.02 -0.01 0.01 0.00 -0.01 0.02 0.01 10 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 14 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.40 -0.30 -0.02 0.03 0.02 0.01 -0.01 -0.01 16 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.08 0.06 0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 0.08 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.04 0.00 24 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 -0.01 0.01 25 6 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.04 27 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.03 0.04 -0.03 28 1 0.01 0.00 0.02 0.00 0.03 -0.06 0.04 -0.23 0.51 29 1 0.09 0.03 0.01 -0.06 -0.07 -0.02 -0.10 0.02 0.00 30 1 0.01 0.04 -0.04 0.01 -0.04 0.05 -0.19 -0.19 0.17 31 1 -0.01 -0.01 0.00 -0.01 0.08 -0.02 -0.06 -0.40 0.30 32 1 0.01 -0.01 0.02 -0.07 -0.02 -0.09 -0.02 0.00 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 0.02 0.03 -0.01 0.04 0.01 0.05 -0.05 -0.08 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 38 1 0.02 0.02 -0.03 -0.04 -0.03 0.03 -0.12 -0.10 0.11 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.13 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 0.12 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.08 43 1 0.01 0.00 0.00 -0.02 0.01 0.01 0.20 -0.08 -0.06 44 1 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.20 0.09 0.21 45 1 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.09 0.06 0.23 46 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 47 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 48 6 0.00 -0.01 -0.01 -0.03 -0.08 -0.08 0.00 -0.01 -0.01 49 6 0.00 0.00 0.01 0.02 -0.01 0.10 0.01 0.00 0.00 50 6 0.00 0.00 -0.01 -0.03 0.03 -0.10 0.00 0.00 -0.01 51 1 0.00 -0.01 0.01 0.04 -0.07 0.11 0.01 -0.02 0.02 52 1 0.02 0.04 0.01 0.17 0.48 0.15 0.01 0.05 0.02 53 1 -0.02 0.03 -0.03 -0.18 0.35 -0.35 -0.02 0.03 -0.04 54 1 0.01 -0.02 0.01 0.17 -0.26 0.01 0.02 -0.03 0.00 55 1 0.00 0.01 0.01 0.05 0.14 0.15 0.00 0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.01 0.01 0.04 0.06 0.08 0.00 0.01 0.01 59 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 60 1 -0.01 -0.01 0.01 -0.03 -0.02 0.03 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 62 1 0.01 0.03 -0.02 0.13 0.36 -0.13 0.01 0.02 0.01 63 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 64 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.04 0.03 0.05 0.00 -0.01 -0.01 69 1 0.00 0.00 0.00 -0.03 0.03 -0.01 0.01 0.00 -0.01 127 128 129 A A A Frequencies -- 1276.7330 1289.2026 1291.9912 Red. masses -- 1.2490 1.5428 1.4881 Frc consts -- 1.1995 1.5108 1.4635 IR Inten -- 53.7223 118.7188 140.3201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.07 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.03 0.03 0.01 0.01 0.03 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 4 6 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.02 -0.04 5 6 0.00 0.00 0.00 -0.06 -0.04 0.02 -0.02 -0.01 0.01 6 1 0.02 0.00 -0.05 -0.17 0.04 0.42 -0.16 0.05 0.40 7 1 0.00 -0.03 -0.01 0.04 0.42 0.17 -0.02 0.23 0.14 8 1 -0.01 -0.01 -0.01 0.19 0.29 0.17 0.00 0.01 0.02 9 1 0.00 0.01 0.00 -0.09 -0.14 0.02 0.07 -0.02 0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.02 12 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 13 1 -0.02 -0.02 0.00 0.21 0.19 0.05 0.16 0.16 0.04 14 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 15 1 -0.01 0.01 0.01 0.07 -0.11 -0.09 0.06 -0.09 -0.07 16 6 0.00 0.00 0.00 0.04 0.08 0.04 0.01 0.02 0.01 17 8 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.01 0.01 20 1 0.00 0.01 0.00 0.08 -0.12 -0.09 0.02 -0.03 -0.03 21 1 0.00 0.00 0.00 -0.05 0.04 -0.01 -0.02 0.01 0.00 22 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 -0.01 -0.02 -0.01 23 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.01 -0.04 24 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 26 6 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.05 0.01 0.05 27 6 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.06 0.06 28 1 0.00 0.00 0.01 -0.06 -0.01 -0.06 0.05 0.01 0.05 29 1 0.02 0.01 0.00 -0.10 0.13 0.04 -0.04 -0.26 -0.09 30 1 0.02 0.01 0.00 -0.16 -0.10 0.06 0.24 0.22 -0.17 31 1 0.00 0.02 -0.02 -0.04 -0.19 0.15 0.12 0.35 -0.31 32 1 0.04 0.03 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 34 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 36 1 -0.01 0.01 0.01 0.04 -0.04 -0.06 -0.02 0.03 0.03 37 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 38 1 0.01 0.01 -0.01 -0.11 -0.09 0.10 0.21 0.17 -0.20 39 6 0.00 0.00 -0.01 -0.01 -0.01 0.06 0.01 0.02 -0.09 40 8 0.00 0.00 0.01 0.02 -0.01 -0.05 -0.02 0.01 0.08 41 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 42 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.02 -0.01 -0.04 43 1 0.01 0.00 0.00 -0.05 0.02 0.02 0.08 -0.03 -0.03 44 1 -0.01 0.01 0.01 0.07 -0.04 -0.07 -0.10 0.05 0.11 45 1 -0.01 0.01 0.01 0.05 -0.02 -0.08 -0.07 0.04 0.12 46 6 0.00 -0.04 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.06 -0.05 0.07 0.00 0.00 0.01 0.00 0.00 0.00 50 6 0.01 -0.03 0.03 0.00 0.00 0.01 0.00 0.00 0.00 51 1 -0.08 0.14 -0.22 -0.01 0.02 -0.03 0.00 0.01 0.00 52 1 0.16 -0.18 -0.15 0.01 -0.02 -0.01 0.00 0.00 0.00 53 1 0.26 0.51 -0.03 0.02 0.06 -0.02 0.00 -0.01 0.00 54 1 -0.12 0.41 -0.21 -0.03 0.05 -0.02 0.03 -0.01 -0.01 55 1 -0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.04 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.04 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.15 0.42 -0.15 0.02 0.04 -0.01 0.00 0.00 0.00 63 6 -0.01 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 64 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.03 0.00 0.05 0.00 0.01 0.00 0.00 0.00 0.00 68 1 0.06 -0.05 -0.08 0.00 0.01 0.01 0.00 0.00 -0.01 69 1 0.04 -0.04 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1293.5974 1319.2245 1326.2584 Red. masses -- 1.5678 1.3422 1.3970 Frc consts -- 1.5457 1.3763 1.4478 IR Inten -- 130.8604 4.9545 3.9337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.07 0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.01 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 -0.02 -0.05 0.00 0.01 -0.01 0.00 0.00 -0.01 4 6 -0.01 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.05 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 1 -0.15 0.15 0.52 -0.06 -0.01 0.10 -0.04 -0.02 0.05 7 1 -0.07 0.03 0.09 -0.02 0.02 0.06 -0.01 0.01 0.03 8 1 -0.28 -0.43 -0.19 -0.01 -0.01 0.00 0.01 0.02 0.01 9 1 0.21 0.09 0.06 -0.07 0.06 0.02 -0.07 0.03 0.01 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.18 0.18 0.04 0.06 0.06 0.01 0.03 0.03 0.01 14 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 -0.13 -0.10 0.02 -0.03 -0.03 0.01 -0.01 -0.01 16 6 -0.05 -0.10 -0.04 0.00 -0.01 0.00 -0.01 -0.01 0.00 17 8 0.01 0.06 0.04 0.00 0.01 0.00 0.00 0.01 0.00 18 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 0.14 0.11 -0.01 0.01 0.01 -0.01 0.02 0.01 21 1 0.06 -0.05 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 22 1 0.04 0.10 0.04 0.01 0.01 0.00 0.01 0.01 0.00 23 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.01 0.00 -0.03 -0.01 0.02 -0.03 -0.03 0.00 26 6 0.01 -0.01 0.00 0.02 0.02 -0.12 0.03 0.02 -0.07 27 6 0.00 0.02 -0.01 0.01 -0.02 0.05 -0.01 -0.02 0.04 28 1 -0.04 -0.02 -0.04 0.02 0.01 0.01 0.01 0.00 0.00 29 1 -0.13 0.07 0.02 0.56 -0.09 0.00 0.32 0.10 0.06 30 1 -0.12 -0.07 0.04 0.21 -0.17 0.23 0.12 -0.09 0.12 31 1 0.03 -0.17 0.07 -0.03 0.12 0.01 0.01 0.14 -0.06 32 1 -0.02 0.00 -0.02 0.05 0.03 0.02 0.10 0.02 0.08 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 36 1 0.05 -0.05 -0.07 -0.16 0.17 0.23 -0.08 0.04 0.12 37 8 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 38 1 -0.06 -0.05 0.05 -0.20 -0.15 0.20 -0.14 -0.11 0.14 39 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 40 8 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.04 -0.02 -0.04 -0.01 0.01 0.01 -0.01 0.01 0.01 45 1 0.02 -0.01 -0.04 0.00 0.00 0.01 -0.02 0.01 0.02 46 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.02 47 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.05 -0.05 0.00 48 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 -0.05 -0.02 49 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.05 0.06 0.00 50 6 0.00 0.00 0.00 0.01 0.04 -0.01 -0.01 -0.06 0.02 51 1 -0.01 0.01 -0.02 0.05 -0.10 0.14 -0.09 0.22 -0.26 52 1 0.00 0.00 0.00 0.02 -0.15 -0.08 -0.03 0.23 0.13 53 1 0.01 0.04 -0.02 0.07 -0.03 0.10 -0.10 -0.05 -0.06 54 1 -0.01 0.03 -0.01 0.02 -0.24 0.17 -0.10 0.39 -0.23 55 1 0.00 0.00 0.01 -0.06 -0.08 -0.15 0.10 0.15 0.26 56 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 57 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 58 1 0.00 0.00 0.00 -0.07 -0.09 -0.11 0.13 0.17 0.19 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 60 1 0.00 0.00 0.00 0.03 0.02 -0.02 -0.03 -0.02 0.04 61 8 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 62 1 0.01 0.01 0.00 0.03 0.13 -0.09 -0.10 -0.23 0.08 63 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 69 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 133 134 135 A A A Frequencies -- 1332.9121 1335.4669 1342.0442 Red. masses -- 2.2345 1.4830 1.5729 Frc consts -- 2.3390 1.5583 1.6691 IR Inten -- 152.7084 34.6888 49.5219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.14 -0.05 -0.02 0.05 0.01 0.00 -0.01 2 6 0.01 -0.06 -0.03 0.00 -0.03 -0.02 0.01 -0.02 0.00 3 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.03 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 5 6 0.02 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 0.01 6 1 0.06 0.12 -0.01 0.03 0.06 0.00 -0.04 -0.01 0.04 7 1 0.00 -0.05 -0.01 0.00 -0.04 -0.01 -0.03 0.04 0.09 8 1 -0.18 -0.33 -0.17 -0.07 -0.12 -0.06 -0.01 0.00 0.01 9 1 0.32 0.37 0.02 0.11 0.18 0.00 -0.13 0.10 0.01 10 8 0.03 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 11 8 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 0.01 14 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.12 -0.17 -0.12 0.04 -0.07 -0.05 0.02 -0.03 -0.02 16 6 0.08 0.15 0.05 0.03 0.06 0.02 0.00 -0.01 0.00 17 8 -0.01 -0.09 -0.06 0.00 -0.03 -0.02 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.05 0.04 -0.01 0.02 0.02 0.00 0.00 0.00 20 1 0.10 -0.16 -0.13 0.04 -0.06 -0.06 -0.01 0.01 0.01 21 1 -0.05 0.05 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.13 -0.05 0.00 -0.05 -0.02 0.00 0.01 0.00 23 6 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.07 -0.03 0.03 24 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.01 25 6 0.02 0.02 0.00 -0.03 -0.05 0.00 -0.01 0.00 0.00 26 6 -0.06 0.00 -0.02 0.11 0.01 0.01 0.00 0.00 0.02 27 6 0.04 0.03 -0.02 -0.05 -0.04 0.03 0.06 0.02 -0.03 28 1 0.02 0.03 0.00 0.07 0.05 -0.01 0.46 0.32 0.14 29 1 0.15 -0.24 -0.08 -0.17 0.45 0.16 -0.04 0.03 0.01 30 1 0.21 -0.03 0.11 -0.35 -0.01 -0.08 -0.02 0.03 -0.03 31 1 -0.12 -0.13 0.22 0.11 0.27 -0.30 -0.35 0.26 0.24 32 1 -0.09 0.11 -0.17 0.19 -0.19 0.34 -0.05 -0.09 0.02 33 8 0.00 0.01 0.01 0.00 -0.01 -0.03 0.01 -0.01 -0.03 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 35 8 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 36 1 -0.04 0.04 0.07 0.06 -0.05 -0.09 -0.01 0.01 0.02 37 8 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 38 1 0.09 0.06 -0.07 -0.15 -0.12 0.16 0.00 0.00 0.00 39 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.01 0.01 0.01 40 8 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 43 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 44 1 0.02 -0.01 -0.03 -0.03 0.02 0.03 0.02 0.02 -0.02 45 1 0.01 -0.01 -0.03 -0.02 0.01 0.03 -0.02 0.00 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.01 47 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 50 6 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.05 0.01 51 1 -0.03 0.04 -0.08 0.05 0.00 0.09 -0.06 -0.43 0.01 52 1 -0.02 0.01 0.01 0.04 0.01 -0.01 0.02 0.07 0.03 53 1 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.02 -0.04 0.00 54 1 0.00 0.08 -0.05 -0.03 -0.09 0.08 0.22 0.01 -0.12 55 1 0.02 0.02 0.04 -0.01 -0.02 -0.04 -0.05 0.06 -0.06 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.02 0.03 0.04 -0.02 -0.03 -0.03 -0.01 -0.02 -0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 -0.03 0.01 0.02 0.03 0.00 -0.01 -0.03 0.01 63 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.09 0.08 -0.02 64 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 67 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.04 -0.03 -0.03 68 1 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.09 -0.10 -0.13 69 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.09 -0.06 -0.03 136 137 138 A A A Frequencies -- 1343.1940 1346.0054 1351.0797 Red. masses -- 1.5055 1.5322 1.6256 Frc consts -- 1.6004 1.6355 1.7483 IR Inten -- 82.2999 18.0631 96.2426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.00 0.02 0.01 0.01 0.00 -0.04 -0.07 -0.01 7 1 0.00 -0.04 -0.02 0.01 -0.02 -0.03 -0.02 0.06 0.08 8 1 0.02 0.03 0.02 0.01 0.01 0.00 -0.02 -0.03 -0.01 9 1 -0.11 0.07 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.05 0.05 0.01 0.01 0.02 0.00 -0.05 -0.06 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.02 16 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.06 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 26 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 27 6 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.46 0.29 0.19 0.03 0.01 0.03 -0.03 -0.01 -0.02 29 1 -0.05 -0.04 -0.02 -0.01 -0.01 -0.01 0.01 -0.10 -0.04 30 1 -0.03 0.03 -0.04 0.00 0.01 -0.01 0.06 -0.01 0.03 31 1 -0.31 0.21 0.21 0.00 0.00 0.00 0.03 -0.10 0.03 32 1 0.07 -0.11 0.15 0.06 0.02 0.05 0.07 0.03 0.05 33 8 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.01 -0.01 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.03 0.02 -0.03 39 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 -0.01 45 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 46 6 -0.04 -0.06 0.00 -0.03 0.06 -0.05 0.00 -0.09 0.05 47 6 -0.01 0.00 0.00 -0.08 -0.07 -0.02 0.01 0.01 0.01 48 6 0.00 0.01 0.00 0.02 0.01 -0.01 -0.03 -0.05 -0.02 49 6 0.00 -0.01 0.01 -0.10 0.00 -0.08 -0.02 0.02 -0.06 50 6 0.02 0.05 -0.01 0.04 -0.02 0.04 0.01 0.05 0.00 51 1 0.08 0.47 -0.01 0.03 -0.31 0.17 0.26 0.45 0.28 52 1 -0.01 -0.06 -0.03 0.28 0.17 0.00 0.35 0.29 0.06 53 1 0.01 0.04 -0.01 0.45 0.13 0.32 0.25 0.00 0.20 54 1 -0.25 -0.01 0.13 0.08 -0.04 0.04 -0.25 -0.13 0.23 55 1 0.05 -0.07 0.06 0.07 0.27 0.26 0.06 -0.05 0.07 56 8 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.04 57 8 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 58 1 0.01 0.01 0.01 0.18 0.24 0.26 -0.03 -0.04 -0.04 59 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.01 60 1 0.00 0.00 0.00 0.15 0.09 -0.12 -0.01 -0.01 0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 62 1 0.01 0.02 0.00 0.01 0.04 -0.02 -0.04 -0.11 0.05 63 6 0.09 -0.07 0.02 0.02 -0.05 0.01 -0.08 0.10 -0.03 64 8 -0.04 0.06 0.02 -0.02 0.03 0.00 0.04 -0.06 -0.01 65 8 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 66 6 0.02 -0.03 -0.02 0.01 -0.01 -0.01 -0.02 0.03 0.03 67 1 0.03 0.02 0.03 0.02 0.01 0.01 -0.03 -0.03 -0.06 68 1 -0.08 0.09 0.11 -0.04 0.04 0.06 0.10 -0.10 -0.13 69 1 -0.08 0.06 0.02 -0.04 0.03 0.01 0.09 -0.07 -0.03 139 140 141 A A A Frequencies -- 1354.5866 1355.5738 1371.7885 Red. masses -- 1.2563 1.2534 1.2880 Frc consts -- 1.3582 1.3570 1.4281 IR Inten -- 1.6356 58.2517 104.5593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.02 0.01 -0.03 2 6 -0.01 0.00 0.00 0.02 -0.01 0.01 0.01 -0.07 -0.03 3 6 0.01 0.03 0.00 -0.02 -0.08 0.00 -0.03 0.01 0.00 4 6 0.02 0.00 -0.03 -0.04 0.01 0.07 0.03 0.00 -0.03 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 6 1 -0.10 -0.20 -0.05 0.27 0.55 0.13 0.10 0.17 -0.09 7 1 -0.04 0.09 0.17 0.08 -0.20 -0.37 -0.06 0.08 0.25 8 1 -0.04 -0.06 -0.02 0.10 0.14 0.04 0.02 0.05 0.03 9 1 -0.07 -0.03 -0.01 0.16 0.11 0.03 -0.14 0.44 0.02 10 8 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.02 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 12 8 0.01 0.00 0.01 -0.02 0.00 -0.03 -0.01 0.00 0.00 13 1 -0.10 -0.11 -0.02 0.23 0.28 0.05 0.01 0.02 0.01 14 8 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 15 1 0.04 -0.07 -0.05 -0.10 0.16 0.12 0.02 -0.03 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.04 0.04 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 -0.02 28 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.30 -0.18 -0.12 29 1 0.00 0.04 0.01 0.02 -0.02 -0.01 -0.01 0.19 0.05 30 1 -0.02 0.00 0.00 0.03 0.00 0.00 -0.12 0.06 -0.10 31 1 -0.01 0.02 -0.01 -0.01 0.01 0.01 -0.29 0.27 0.10 32 1 -0.06 0.02 -0.07 -0.01 0.02 -0.03 -0.20 0.25 -0.36 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 34 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 46 6 -0.03 0.01 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 47 6 -0.06 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 48 6 0.02 0.05 0.02 0.00 0.01 0.01 -0.01 -0.01 0.00 49 6 0.01 -0.02 0.05 0.01 0.00 0.01 0.00 0.00 -0.01 50 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 51 1 0.30 0.06 0.49 0.15 0.05 0.23 0.01 0.03 0.02 52 1 -0.29 -0.30 -0.07 -0.07 -0.08 -0.02 0.08 0.05 0.00 53 1 -0.17 0.00 -0.13 -0.06 -0.01 -0.04 0.05 0.02 0.02 54 1 0.01 0.10 -0.07 -0.01 0.03 -0.02 -0.10 0.00 0.06 55 1 0.21 -0.12 0.34 0.09 -0.06 0.13 -0.01 0.00 -0.03 56 8 0.02 -0.01 -0.04 0.01 0.00 -0.02 0.00 0.00 0.00 57 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.11 0.15 0.17 0.03 0.04 0.05 -0.01 -0.02 -0.02 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.04 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.04 0.10 -0.04 0.01 0.02 -0.01 -0.02 -0.03 0.01 63 6 -0.03 0.01 -0.01 -0.03 0.03 -0.01 0.01 -0.01 0.00 64 8 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.01 0.00 65 8 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 66 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 67 1 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.01 68 1 0.03 -0.02 -0.03 0.03 -0.03 -0.04 -0.01 0.01 0.01 69 1 0.02 -0.02 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.01 142 143 144 A A A Frequencies -- 1377.7180 1380.3106 1384.4887 Red. masses -- 1.4451 1.3965 1.2874 Frc consts -- 1.6161 1.5676 1.4540 IR Inten -- 45.1334 19.6334 67.7137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.04 0.02 -0.04 2 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.01 -0.03 -0.02 3 6 0.00 0.01 0.00 -0.02 0.00 0.00 -0.04 -0.02 0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.03 -0.02 -0.05 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 6 1 -0.02 -0.03 0.01 0.07 0.11 -0.06 0.21 0.26 -0.22 7 1 0.00 -0.02 -0.01 -0.04 0.07 0.17 -0.08 0.26 0.43 8 1 0.00 0.01 0.01 0.02 0.04 0.02 0.03 0.06 0.03 9 1 -0.05 0.05 0.00 0.01 0.23 0.02 0.34 0.27 0.03 10 8 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.03 0.03 0.01 0.00 0.01 0.00 -0.11 -0.10 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.03 0.02 16 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 23 6 0.01 0.01 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.02 24 6 0.00 0.03 -0.01 -0.02 0.07 -0.04 0.00 0.00 -0.02 25 6 0.00 -0.06 -0.02 0.01 -0.07 -0.01 0.00 0.04 0.02 26 6 -0.05 0.02 -0.01 -0.07 0.02 -0.01 0.01 -0.02 0.00 27 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.04 0.03 0.01 28 1 -0.10 -0.06 -0.03 -0.19 -0.11 -0.07 0.20 0.11 0.08 29 1 -0.04 0.19 0.06 -0.10 0.12 0.05 0.03 -0.22 -0.06 30 1 0.33 0.01 0.11 0.41 0.02 0.13 -0.12 -0.03 -0.03 31 1 -0.08 -0.02 0.10 -0.09 -0.08 0.15 0.25 -0.18 -0.14 32 1 0.17 -0.03 0.20 0.20 -0.26 0.40 0.06 -0.09 0.10 33 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 34 8 -0.01 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 35 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 36 1 0.09 -0.09 -0.13 0.11 -0.09 -0.16 -0.07 0.05 0.09 37 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.05 0.03 -0.03 0.07 0.05 -0.06 -0.04 -0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 45 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 46 6 -0.03 0.04 -0.06 0.01 -0.02 0.03 0.00 0.01 -0.01 47 6 0.04 0.09 -0.01 -0.02 -0.05 0.01 0.00 0.02 -0.01 48 6 -0.04 -0.05 0.01 0.03 0.04 0.00 -0.01 -0.01 0.00 49 6 0.02 0.01 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 50 6 -0.03 -0.04 0.02 0.00 0.03 -0.03 -0.01 -0.01 0.01 51 1 0.12 -0.02 0.21 -0.05 0.01 -0.09 -0.01 0.00 -0.01 52 1 0.29 0.09 -0.01 -0.22 -0.09 0.00 0.05 0.00 0.00 53 1 0.03 0.01 -0.02 -0.03 0.00 -0.02 0.00 -0.02 0.01 54 1 0.33 0.15 -0.23 -0.03 -0.14 0.09 0.10 0.04 -0.07 55 1 0.21 -0.34 0.16 -0.14 0.21 -0.11 0.08 -0.10 0.09 56 8 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 57 8 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 58 1 -0.14 -0.20 -0.19 0.08 0.12 0.11 -0.02 -0.03 -0.03 59 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.07 -0.05 0.05 0.04 0.03 -0.03 -0.02 -0.01 0.02 61 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 -0.03 -0.09 0.05 0.05 0.10 -0.02 -0.01 -0.01 -0.01 63 6 0.02 -0.04 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 64 8 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 67 1 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.01 68 1 -0.03 0.04 0.04 0.02 -0.02 -0.03 -0.01 0.01 0.01 69 1 -0.03 0.02 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.00 145 146 147 A A A Frequencies -- 1396.7657 1402.7080 1405.0025 Red. masses -- 1.3242 1.3978 1.3360 Frc consts -- 1.5222 1.6205 1.5539 IR Inten -- 19.4742 10.1224 17.4671 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 0.02 0.01 -0.03 2 6 0.01 -0.01 0.00 0.01 -0.07 -0.04 -0.02 -0.05 -0.03 3 6 0.00 0.01 0.00 0.01 0.07 0.02 0.02 0.06 0.03 4 6 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.02 0.01 5 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.00 6 1 -0.03 -0.03 0.04 -0.19 -0.27 0.04 -0.16 -0.28 0.00 7 1 0.01 -0.06 -0.05 0.01 -0.21 -0.17 0.02 -0.13 -0.13 8 1 0.00 -0.01 0.00 0.04 0.06 0.04 0.05 0.08 0.04 9 1 -0.14 0.04 0.00 -0.15 0.34 -0.01 0.19 0.22 0.00 10 8 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 0.03 11 8 0.00 0.00 0.00 0.01 0.01 0.03 0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 13 1 0.03 0.03 0.01 0.22 0.20 0.05 0.17 0.17 0.04 14 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 15 1 0.01 -0.02 -0.01 0.07 -0.11 -0.08 0.05 -0.07 -0.05 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 23 6 0.02 0.01 0.01 0.03 0.03 -0.01 -0.02 -0.02 -0.01 24 6 0.01 0.02 -0.01 -0.01 0.03 -0.05 0.00 -0.06 0.02 25 6 0.00 0.02 0.02 0.01 0.06 0.04 0.01 -0.01 -0.03 26 6 0.01 -0.01 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 27 6 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.02 0.01 28 1 -0.15 -0.09 -0.04 -0.15 -0.16 0.08 0.16 0.10 0.04 29 1 -0.03 -0.10 -0.02 0.00 -0.34 -0.09 0.00 0.13 0.01 30 1 -0.13 0.01 -0.06 -0.21 0.03 -0.12 0.02 -0.02 0.04 31 1 -0.09 0.04 0.05 0.02 -0.06 -0.02 0.15 -0.09 -0.10 32 1 -0.04 -0.16 0.07 0.04 -0.28 0.22 0.20 0.42 -0.11 33 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 34 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 35 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 36 1 -0.06 0.08 0.09 -0.11 0.09 0.16 0.08 -0.07 -0.11 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 39 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 46 6 0.05 -0.01 0.08 -0.01 0.02 -0.03 0.01 -0.04 0.01 47 6 -0.06 0.04 -0.05 0.02 0.00 0.01 0.00 -0.02 0.00 48 6 0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.00 49 6 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 50 6 -0.05 0.04 -0.02 0.02 -0.03 0.01 -0.06 0.02 0.00 51 1 -0.22 0.05 -0.39 0.06 -0.09 0.14 0.03 0.24 -0.06 52 1 -0.01 -0.15 -0.04 0.03 0.05 0.01 -0.06 -0.03 -0.01 53 1 0.11 -0.06 0.13 -0.05 0.03 -0.06 0.02 -0.10 0.09 54 1 0.26 -0.28 0.07 -0.16 0.16 -0.04 0.43 -0.11 -0.09 55 1 0.32 -0.33 0.41 -0.05 0.05 -0.08 -0.06 0.10 -0.05 56 8 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 57 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.04 0.04 0.05 -0.02 -0.03 -0.03 0.02 0.03 0.02 59 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.06 -0.03 0.05 0.00 0.00 0.00 0.03 0.02 -0.02 61 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 62 1 0.02 0.07 -0.05 -0.03 -0.05 0.01 0.04 0.11 -0.05 63 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 64 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 68 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 148 149 150 A A A Frequencies -- 1407.3963 1413.9407 1428.6587 Red. masses -- 1.2946 1.3083 1.3022 Frc consts -- 1.5109 1.5411 1.5660 IR Inten -- 8.5455 12.8496 36.6096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 2 6 0.02 0.02 0.02 0.03 0.00 0.00 -0.05 0.02 0.01 3 6 -0.01 -0.04 -0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.01 4 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.01 5 6 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 6 1 0.11 0.20 0.02 0.05 0.11 0.01 -0.07 -0.13 0.01 7 1 -0.02 0.06 0.08 -0.02 0.01 0.05 0.03 0.09 -0.02 8 1 -0.04 -0.07 -0.03 -0.02 -0.04 -0.02 0.04 0.05 0.01 9 1 -0.30 -0.10 0.00 -0.28 0.01 0.00 0.54 -0.09 0.01 10 8 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.01 -0.01 0.02 11 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 12 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.10 -0.02 -0.03 -0.03 0.00 -0.02 -0.02 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.02 0.03 0.02 0.01 -0.01 -0.01 -0.04 0.07 0.05 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 6 0.02 0.02 0.01 -0.01 0.02 -0.03 0.02 -0.02 0.06 24 6 -0.01 -0.02 -0.03 -0.05 -0.08 -0.03 -0.03 -0.02 -0.03 25 6 0.01 0.04 0.03 0.02 0.03 -0.02 0.02 0.01 0.02 26 6 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 0.05 -0.02 27 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.04 -0.02 -0.01 28 1 -0.15 -0.13 0.02 0.01 -0.11 0.21 -0.16 0.02 -0.27 29 1 -0.01 -0.17 -0.05 0.05 -0.11 -0.08 -0.03 -0.04 0.00 30 1 -0.19 0.02 -0.09 -0.01 0.04 -0.06 -0.31 -0.14 0.19 31 1 -0.13 0.09 0.06 0.01 0.03 -0.03 -0.26 0.15 0.17 32 1 0.20 0.01 0.15 0.53 0.47 0.15 0.24 0.09 0.15 33 8 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 34 8 0.00 0.01 0.03 -0.03 0.01 0.01 -0.01 0.00 0.01 35 8 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 36 1 -0.09 0.07 0.13 0.11 -0.11 -0.15 -0.08 0.07 0.11 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 38 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.14 0.11 -0.18 39 6 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 0.01 -0.04 40 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 43 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 44 1 0.00 -0.01 0.00 0.02 -0.03 -0.03 -0.03 0.04 0.03 45 1 0.02 0.00 0.00 0.03 -0.01 -0.02 -0.04 0.01 0.01 46 6 -0.01 -0.04 -0.03 0.01 0.03 0.02 0.00 0.01 -0.01 47 6 0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 0.00 48 6 0.00 0.02 -0.01 0.02 -0.03 0.00 0.01 -0.02 0.00 49 6 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.01 0.03 0.01 50 6 -0.07 0.00 0.02 0.05 -0.01 -0.03 0.02 -0.01 0.00 51 1 0.13 0.30 0.09 -0.08 -0.22 -0.03 0.00 -0.05 0.03 52 1 0.00 0.02 -0.01 -0.10 0.01 0.05 -0.04 0.04 0.04 53 1 -0.01 -0.12 0.08 -0.10 -0.06 0.00 -0.07 -0.13 0.07 54 1 0.49 0.05 -0.22 -0.27 -0.01 0.09 -0.09 0.05 0.00 55 1 -0.15 0.21 -0.18 0.08 -0.10 0.09 0.01 0.00 0.02 56 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 59 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 60 1 0.06 0.04 -0.05 -0.08 -0.05 0.07 -0.04 -0.02 0.03 61 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 62 1 0.01 0.07 -0.06 0.05 0.11 -0.03 0.04 0.13 -0.07 63 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 68 1 0.00 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 69 1 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1440.6496 1442.1216 1445.3768 Red. masses -- 1.5471 1.4786 1.2724 Frc consts -- 1.8919 1.8118 1.5661 IR Inten -- 41.0936 8.7141 45.1254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 -0.02 -0.03 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.07 0.00 0.01 0.02 0.01 -0.02 -0.02 0.01 7 1 0.03 0.11 0.00 -0.01 -0.04 0.00 0.01 0.02 -0.01 8 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.26 -0.03 0.01 -0.06 0.00 0.00 0.10 -0.01 0.00 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.08 0.06 0.02 -0.03 -0.02 -0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.07 -0.10 0.01 -0.04 0.07 0.00 0.00 0.01 24 6 0.01 0.00 0.01 -0.03 -0.03 -0.02 -0.01 -0.02 -0.01 25 6 -0.01 -0.02 0.00 0.00 0.03 0.00 -0.03 0.02 0.00 26 6 0.00 0.05 -0.01 0.01 -0.02 0.01 0.02 0.00 0.00 27 6 0.04 -0.06 0.03 -0.01 0.03 -0.02 0.01 -0.01 -0.01 28 1 -0.02 -0.30 0.55 -0.02 0.16 -0.36 -0.05 0.00 -0.06 29 1 0.07 0.07 0.03 0.05 -0.13 -0.05 0.15 -0.14 -0.05 30 1 -0.15 -0.08 0.14 -0.01 0.02 -0.05 -0.07 0.01 -0.03 31 1 -0.09 0.22 -0.02 -0.01 -0.08 0.04 -0.07 0.06 0.03 32 1 -0.01 0.02 -0.01 0.20 0.12 0.09 0.10 0.04 0.05 33 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 36 1 0.01 -0.01 0.00 0.04 -0.05 -0.06 0.07 -0.08 -0.10 37 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.12 0.09 -0.15 -0.05 -0.04 0.05 -0.03 -0.02 0.03 39 6 0.00 -0.02 0.09 0.00 0.01 -0.05 0.00 0.00 -0.01 40 8 0.01 0.00 -0.04 -0.01 0.00 0.02 0.00 0.00 0.00 41 8 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 42 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 43 1 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 44 1 0.06 -0.10 -0.06 -0.04 0.07 0.04 -0.01 0.01 0.01 45 1 0.10 -0.03 -0.03 -0.08 0.02 0.01 -0.01 0.00 0.00 46 6 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 -0.01 47 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.02 0.01 48 6 -0.06 0.05 0.02 -0.10 0.07 0.03 0.07 -0.02 -0.02 49 6 0.04 -0.03 0.00 0.06 -0.04 0.01 0.01 -0.09 -0.01 50 6 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.02 0.02 -0.01 51 1 -0.03 0.00 -0.05 -0.06 -0.06 -0.07 0.03 0.00 0.05 52 1 0.26 -0.09 -0.13 0.45 -0.13 -0.21 -0.36 -0.02 0.09 53 1 -0.05 0.11 -0.18 -0.15 0.11 -0.29 0.33 0.52 -0.17 54 1 0.05 -0.06 0.01 -0.02 -0.05 0.02 0.14 -0.09 0.00 55 1 -0.03 -0.07 -0.04 -0.04 -0.14 -0.06 -0.01 0.05 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 58 1 0.06 0.09 0.07 0.09 0.14 0.12 -0.02 -0.04 -0.03 59 8 0.00 -0.02 0.01 0.01 -0.04 0.02 -0.01 0.02 -0.01 60 1 0.16 0.09 -0.12 0.26 0.15 -0.19 -0.15 -0.09 0.10 61 8 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 0.04 0.02 62 1 -0.07 -0.18 0.09 -0.08 -0.23 0.12 -0.14 -0.41 0.22 63 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 68 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1453.7234 1457.2483 1473.2141 Red. masses -- 1.2530 1.7206 1.3023 Frc consts -- 1.5602 2.1528 1.6653 IR Inten -- 38.5316 12.8369 32.8141 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 0.00 -0.01 2 6 -0.05 0.01 0.01 0.02 -0.07 -0.01 -0.01 0.00 0.00 3 6 0.03 0.01 -0.03 0.04 0.06 -0.06 0.01 0.00 -0.03 4 6 -0.02 -0.01 0.02 -0.12 -0.14 0.07 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.00 0.00 0.00 6 1 -0.07 -0.11 0.06 -0.16 -0.12 0.17 -0.03 0.00 0.06 7 1 0.03 0.03 -0.06 0.15 0.49 -0.06 0.01 -0.03 -0.04 8 1 0.03 0.03 0.01 0.04 0.00 -0.04 0.01 0.02 0.01 9 1 0.41 0.00 0.02 -0.22 0.38 0.03 0.05 0.05 0.01 10 8 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 12 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 13 1 -0.12 -0.11 -0.03 -0.04 -0.04 -0.01 -0.09 -0.09 -0.02 14 8 0.00 0.00 0.00 0.06 0.00 -0.03 0.00 0.00 0.00 15 1 -0.02 0.03 0.02 -0.27 0.43 0.32 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 21 1 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 22 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 24 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 25 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.12 -0.03 0.02 26 6 0.01 -0.08 0.03 0.00 0.00 0.00 -0.03 -0.03 0.00 27 6 0.03 -0.02 -0.03 -0.02 0.02 0.00 0.00 0.01 -0.01 28 1 -0.10 -0.12 0.08 0.04 0.06 -0.08 0.02 -0.02 0.07 29 1 0.05 -0.13 -0.06 0.00 -0.01 -0.01 -0.39 0.25 0.12 30 1 0.26 0.25 -0.40 0.01 -0.01 0.01 0.20 0.08 -0.11 31 1 -0.17 0.11 0.08 0.09 -0.10 -0.04 0.01 -0.05 0.02 32 1 0.00 -0.04 0.01 -0.01 0.00 -0.01 0.14 0.20 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.06 36 1 0.09 -0.08 -0.13 0.01 -0.01 -0.01 -0.36 0.32 0.50 37 8 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.02 0.00 38 1 -0.31 -0.24 0.38 0.00 0.00 -0.01 -0.08 -0.06 0.11 39 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 40 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 45 1 0.02 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 48 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 51 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 52 1 0.04 0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 53 1 -0.06 -0.10 0.04 -0.01 -0.01 0.00 0.07 0.13 -0.05 54 1 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.02 55 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.09 -0.06 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 58 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.05 0.07 0.06 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 61 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.04 0.10 -0.04 0.01 0.01 0.00 -0.08 -0.15 0.03 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1481.4644 1481.9164 1505.6536 Red. masses -- 1.4321 1.3328 1.2042 Frc consts -- 1.8518 1.7245 1.6085 IR Inten -- 81.4699 43.7204 9.9994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.01 0.00 0.02 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.05 0.03 0.12 -0.02 0.01 0.06 0.00 0.00 -0.01 4 6 -0.01 -0.06 -0.04 0.00 -0.03 -0.02 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.07 -0.10 -0.31 0.03 -0.05 -0.14 0.00 0.00 0.01 7 1 -0.02 0.21 0.17 -0.01 0.10 0.08 0.00 -0.01 -0.01 8 1 -0.05 -0.09 -0.05 -0.02 -0.04 -0.02 0.00 0.00 0.00 9 1 0.02 -0.27 -0.04 0.01 -0.12 -0.02 0.01 0.01 0.00 10 8 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.03 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 13 1 0.43 0.45 0.08 0.19 0.20 0.04 -0.03 -0.03 0.00 14 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.12 0.09 -0.03 0.05 0.04 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.01 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 22 1 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 23 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 24 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 27 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.04 -0.06 29 1 -0.03 0.00 0.00 -0.08 0.04 0.02 0.00 -0.01 0.00 30 1 0.06 0.06 -0.10 0.06 0.04 -0.06 0.00 0.00 0.01 31 1 -0.06 0.03 0.03 -0.03 0.00 0.02 0.00 -0.01 0.00 32 1 0.02 0.01 0.01 0.06 0.06 0.01 0.00 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.02 0.02 0.03 -0.07 0.06 0.10 0.01 -0.01 -0.01 37 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.08 -0.07 0.11 -0.05 -0.04 0.06 0.00 0.00 0.00 39 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.06 40 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.02 0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.23 0.02 44 1 0.00 -0.03 0.01 0.00 -0.02 0.00 0.26 -0.58 -0.22 45 1 0.03 0.00 0.02 0.01 0.00 0.01 0.58 -0.13 0.04 46 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 47 6 -0.02 0.04 0.04 0.04 -0.08 -0.07 0.00 0.00 0.00 48 6 0.00 -0.02 -0.01 -0.01 0.05 0.01 0.00 0.00 0.00 49 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 51 1 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 52 1 -0.03 0.04 0.04 0.05 -0.09 -0.08 0.00 0.00 0.00 53 1 0.03 0.00 0.03 -0.04 0.04 -0.08 0.00 0.00 0.00 54 1 0.02 0.01 -0.01 -0.05 -0.04 0.03 0.00 -0.01 0.00 55 1 -0.14 -0.27 -0.17 0.27 0.51 0.33 0.00 0.00 0.00 56 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 8 0.02 -0.01 -0.03 -0.03 0.02 0.05 0.00 0.00 0.00 58 1 0.13 0.19 0.17 -0.24 -0.36 -0.32 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 60 1 -0.02 -0.01 0.02 0.04 0.02 -0.05 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 -0.01 -0.03 -0.08 0.03 0.00 -0.01 0.00 63 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 64 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 67 1 0.01 0.03 0.02 0.01 0.03 0.00 0.00 0.00 0.01 68 1 0.01 0.01 0.01 0.00 -0.02 -0.02 0.02 0.03 0.04 69 1 -0.03 0.01 0.02 -0.02 0.03 -0.02 -0.01 -0.02 0.05 160 161 162 A A A Frequencies -- 1511.4430 1513.9332 1523.4247 Red. masses -- 1.1762 1.1741 1.0673 Frc consts -- 1.5831 1.5855 1.4594 IR Inten -- 0.8163 7.5690 15.8585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.04 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.05 -0.04 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.18 0.14 0.35 -0.01 -0.02 0.02 21 1 0.00 0.00 0.00 -0.36 0.02 0.54 0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.31 0.50 0.20 -0.02 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 32 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 43 1 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.22 0.53 0.04 44 1 0.03 -0.03 -0.03 0.01 -0.01 -0.01 -0.07 -0.37 0.23 45 1 0.04 -0.01 -0.03 0.01 0.00 0.00 0.14 0.03 0.65 46 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.04 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.02 0.08 0.00 0.00 0.00 -0.01 0.00 0.01 67 1 0.00 -0.09 -0.31 0.00 0.00 0.00 0.00 -0.01 -0.08 68 1 -0.15 -0.41 -0.49 0.01 0.00 0.00 0.05 -0.02 -0.01 69 1 0.19 0.17 -0.61 0.00 0.00 0.00 0.04 -0.04 -0.01 163 164 165 A A A Frequencies -- 1524.2735 1524.8436 1530.5485 Red. masses -- 1.0513 1.0961 1.0474 Frc consts -- 1.4392 1.5016 1.4457 IR Inten -- 11.3496 27.7417 21.2397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 20 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.18 0.53 -0.44 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.39 0.07 0.06 22 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.54 0.14 0.12 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 32 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 -0.01 0.01 0.00 -0.02 0.05 0.00 0.00 0.02 0.00 44 1 0.00 -0.01 0.01 -0.01 -0.04 0.02 0.00 -0.01 0.00 45 1 0.00 0.00 0.01 0.02 0.00 0.07 0.01 0.00 0.02 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.01 0.02 0.00 0.02 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 6 -0.01 0.00 0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 64 8 0.00 -0.02 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 66 6 -0.02 -0.05 0.01 0.05 -0.01 -0.01 0.00 0.00 0.00 67 1 0.32 0.64 0.01 -0.07 -0.03 0.62 0.00 -0.01 0.01 68 1 0.31 -0.20 -0.16 -0.63 0.01 -0.08 -0.02 0.00 0.00 69 1 -0.41 0.38 0.03 -0.20 0.34 -0.20 0.00 0.00 -0.01 166 167 168 A A A Frequencies -- 1535.5295 1541.7110 1714.3540 Red. masses -- 1.0575 1.0477 8.8498 Frc consts -- 1.4691 1.4672 15.3245 IR Inten -- 8.9213 10.5541 80.1555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.41 0.40 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.42 -0.33 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.34 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.09 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.10 -0.04 0.05 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.05 19 6 -0.06 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.16 -0.46 -0.32 0.00 0.00 0.00 0.00 -0.02 0.00 21 1 0.41 -0.16 0.50 0.00 0.00 0.00 0.03 -0.01 -0.02 22 1 0.27 0.34 0.16 0.00 0.00 0.00 0.01 -0.03 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.04 0.02 0.01 0.00 -0.01 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.03 0.05 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.52 -0.39 -0.19 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.27 -0.22 0.53 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.26 -0.07 -0.25 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1793.6509 1808.8000 1813.1038 Red. masses -- 11.4249 11.4532 12.4274 Frc consts -- 21.6560 22.0780 24.0700 IR Inten -- 149.1401 472.7644 256.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.06 -0.10 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 0.07 0.07 6 1 0.00 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.02 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.08 0.03 9 1 -0.03 -0.02 0.01 0.06 0.03 -0.01 0.02 0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.04 -0.01 -0.04 -0.06 0.04 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.53 0.12 0.59 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.35 -0.07 -0.38 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.07 0.11 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.07 0.01 23 6 -0.02 0.02 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 28 1 -0.02 0.06 -0.09 0.01 -0.16 0.23 0.00 0.00 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 39 6 0.18 -0.24 -0.06 -0.42 0.56 0.15 -0.01 0.01 0.00 40 8 -0.01 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 41 8 -0.11 0.16 0.04 0.26 -0.36 -0.09 0.01 -0.01 0.00 42 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 43 1 0.03 -0.01 0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 44 1 0.06 -0.11 -0.04 -0.06 0.09 0.05 0.00 0.00 0.00 45 1 0.09 -0.02 0.02 -0.09 0.01 0.03 0.00 0.00 0.00 46 6 -0.01 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.09 -0.07 0.19 0.04 -0.03 0.08 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.02 0.27 0.66 -0.02 0.12 0.28 0.00 0.00 0.01 64 8 0.01 -0.02 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 65 8 0.00 -0.16 -0.43 0.00 -0.07 -0.18 0.00 0.00 -0.01 66 6 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 67 1 0.03 0.00 0.10 0.00 -0.01 0.04 0.00 0.00 0.00 68 1 -0.04 0.09 0.10 -0.02 0.04 0.04 0.00 0.00 0.00 69 1 -0.08 0.00 0.09 -0.02 -0.01 0.03 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 2962.9690 3013.5910 3027.6589 Red. masses -- 1.0800 1.0842 1.0824 Frc consts -- 5.5863 5.8015 5.8459 IR Inten -- 39.7910 57.2036 12.6780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.07 0.04 -0.03 0.00 0.00 0.00 4 6 -0.07 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.11 0.06 -0.05 0.81 -0.45 0.35 0.00 0.00 0.00 7 1 0.87 -0.29 0.37 0.12 -0.04 0.06 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.04 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.84 -0.19 -0.51 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3043.3018 3056.8479 3065.0159 Red. masses -- 1.0859 1.0863 1.0423 Frc consts -- 5.9255 5.9806 5.7688 IR Inten -- 14.4874 19.2167 19.6256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 24 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.21 -0.26 -0.15 29 1 -0.02 -0.31 0.93 0.00 0.00 0.00 0.00 0.01 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 31 1 0.02 0.01 0.02 0.00 0.00 0.00 0.05 0.03 0.06 32 1 0.12 -0.08 -0.12 0.00 0.00 0.00 0.02 -0.01 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.08 0.32 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.11 -0.24 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.71 -0.08 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.02 0.04 -0.07 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.21 -0.42 0.86 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.14 0.02 -0.10 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3070.9368 3074.3187 3078.2332 Red. masses -- 1.0846 1.0286 1.0816 Frc consts -- 6.0265 5.7281 6.0382 IR Inten -- 7.6110 27.7899 51.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.00 0.00 0.00 20 1 0.04 0.00 0.02 -0.51 -0.04 -0.27 -0.01 0.00 -0.01 21 1 -0.01 -0.04 0.00 0.14 0.52 0.05 0.00 0.01 0.00 22 1 0.00 0.02 -0.05 -0.02 -0.28 0.54 0.00 -0.01 0.01 23 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.04 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.04 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 27 6 -0.05 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 28 1 0.09 -0.12 -0.06 0.01 -0.02 -0.01 -0.35 0.44 0.24 29 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 -0.05 0.13 30 1 0.02 -0.12 -0.09 0.00 -0.03 -0.02 0.02 -0.10 -0.07 31 1 0.61 0.36 0.64 0.04 0.03 0.05 0.11 0.07 0.12 32 1 0.04 -0.03 -0.04 0.02 -0.01 -0.02 -0.43 0.31 0.45 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 43 1 0.01 0.01 -0.06 0.00 0.00 0.00 -0.02 -0.03 0.12 44 1 0.06 0.02 0.04 0.00 0.00 0.00 -0.10 -0.03 -0.07 45 1 -0.03 -0.12 0.01 0.00 -0.01 0.00 0.05 0.19 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 3079.4308 3085.9723 3094.2845 Red. masses -- 1.0819 1.0868 1.0292 Frc consts -- 6.0449 6.0978 5.8060 IR Inten -- 9.7238 35.2147 25.9006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.04 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.37 0.47 0.26 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.02 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.06 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.42 -0.31 -0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.10 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.05 0.17 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.07 -0.01 0.05 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 52 1 0.00 0.00 -0.01 -0.04 0.08 -0.15 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.79 0.10 -0.57 -0.03 0.00 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 67 1 -0.01 0.00 0.00 0.02 -0.01 0.00 0.56 -0.27 0.08 68 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 0.36 -0.28 69 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.43 -0.40 -0.21 184 185 186 A A A Frequencies -- 3099.3371 3103.0857 3145.5562 Red. masses -- 1.0872 1.0869 1.0880 Frc consts -- 6.1532 6.1661 6.3426 IR Inten -- 16.7670 17.7334 11.3273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 -0.02 -0.03 -0.10 0.99 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 -0.07 -0.04 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.07 0.09 0.05 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 -0.01 -0.15 0.80 0.53 0.00 0.01 0.00 31 1 0.00 0.00 0.00 0.12 0.07 0.12 0.03 0.02 0.04 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.05 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.59 0.47 0.65 -0.01 0.01 0.01 0.00 0.00 0.00 54 1 -0.02 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 3157.3773 3159.5884 3165.5325 Red. masses -- 1.1078 1.1012 1.1088 Frc consts -- 6.5065 6.4771 6.5466 IR Inten -- 30.6667 12.8872 10.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.08 0.05 0.00 0.00 0.00 -0.07 -0.03 -0.06 20 1 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.71 0.07 0.38 21 1 0.20 0.68 0.08 0.00 -0.01 0.00 0.11 0.42 0.03 22 1 0.01 0.31 -0.62 0.00 0.00 0.01 -0.02 -0.19 0.33 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.06 -0.07 0.02 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.08 0.11 -0.55 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.46 0.12 0.33 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.16 0.55 -0.06 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 3173.7481 3176.1177 3188.5623 Red. masses -- 1.0867 1.1092 1.1088 Frc consts -- 6.4490 6.5927 6.6421 IR Inten -- 2.4416 17.8083 5.1529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.09 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.16 0.71 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.16 0.36 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.04 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.30 0.51 0.80 0.00 -0.01 -0.01 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.09 0.01 0.03 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 -0.64 0.33 -0.10 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.02 0.06 -0.04 0.00 0.00 0.00 69 1 -0.01 -0.01 0.00 -0.46 -0.45 -0.22 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 3202.3829 3251.2922 3578.7137 Red. masses -- 1.1070 1.0911 1.0674 Frc consts -- 6.6890 6.7954 8.0541 IR Inten -- 12.0713 2.0822 309.6488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.00 -0.08 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.48 -0.03 0.87 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 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 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.81 -0.07 0.56 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 0.05 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.24 -0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.06 -0.70 0.54 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.26 -0.23 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3625.1907 3673.6091 3677.7104 Red. masses -- 1.0669 1.0646 1.0645 Frc consts -- 8.2612 8.4645 8.4828 IR Inten -- 415.5786 85.5347 44.7616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.47 0.21 0.86 -0.01 0.01 0.03 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.06 37 8 0.00 0.00 0.00 0.03 -0.05 -0.02 0.00 0.00 0.00 38 1 0.01 -0.02 -0.01 -0.46 0.84 0.28 -0.01 0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.03 62 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.71 -0.43 -0.54 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 3687.9983 3723.8789 3761.1472 Red. masses -- 1.0642 1.0657 1.0670 Frc consts -- 8.5285 8.7069 8.8931 IR Inten -- 44.7782 26.2130 45.7633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 -0.04 -0.04 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.68 0.70 -0.23 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.86 0.01 -0.51 0.00 0.00 0.00 -0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.01 60 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.64 0.76 -0.11 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 8 and mass 15.99491 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 8 and mass 15.99491 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Molecular mass: 570.14321 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.98648 0.08980 -0.13709 Y 0.16376 -0.50763 0.84587 Z -0.00637 0.85689 0.51547 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00781 0.00267 0.00264 Rotational constants (GHZ): 0.16264 0.05559 0.05509 Zero-point vibrational energy 1436896.3 (Joules/Mol) 343.42645 (Kcal/Mol) Warning -- explicit consideration of 65 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.89 23.97 29.74 50.69 62.89 (Kelvin) 77.42 84.46 90.87 94.34 101.54 111.11 136.72 155.53 166.04 172.06 174.05 179.12 185.14 192.47 199.90 206.64 209.54 239.14 264.96 271.48 292.37 295.89 304.90 313.51 329.50 335.88 339.91 348.73 383.37 384.78 399.90 407.81 415.15 429.58 462.71 483.02 487.09 494.33 509.07 525.52 527.07 557.30 594.28 604.80 615.47 633.56 641.11 658.32 671.75 691.04 702.91 723.17 736.13 748.12 783.56 787.93 798.30 832.39 837.86 864.49 898.03 905.83 912.26 929.01 964.98 982.03 1011.65 1020.27 1042.13 1088.67 1093.01 1100.69 1137.17 1169.52 1180.44 1195.49 1214.44 1240.91 1248.08 1267.04 1288.97 1320.84 1333.80 1350.18 1372.75 1394.14 1417.71 1467.72 1472.40 1478.82 1494.33 1509.82 1517.31 1544.01 1550.78 1566.43 1567.56 1572.15 1575.31 1597.69 1600.99 1607.28 1613.08 1640.93 1646.86 1659.79 1662.43 1665.92 1684.67 1699.54 1700.91 1703.16 1704.78 1716.10 1730.76 1741.53 1765.37 1781.58 1799.57 1805.97 1825.53 1836.93 1854.87 1858.88 1861.20 1898.07 1908.19 1917.76 1921.44 1930.90 1932.55 1936.60 1943.90 1948.95 1950.37 1973.70 1982.23 1985.96 1991.97 2009.63 2018.18 2021.48 2024.93 2034.34 2055.52 2072.77 2074.89 2079.57 2091.58 2096.65 2119.62 2131.49 2132.14 2166.30 2174.63 2178.21 2191.87 2193.09 2193.91 2202.12 2209.28 2218.18 2466.57 2580.66 2602.46 2608.65 4263.05 4335.88 4356.12 4378.63 4398.12 4409.87 4418.39 4423.25 4428.89 4430.61 4440.02 4451.98 4459.25 4464.64 4525.75 4542.76 4545.94 4554.49 4566.31 4569.72 4587.62 4607.51 4677.88 5148.96 5215.83 5285.50 5291.40 5306.20 5357.82 5411.45 Zero-point correction= 0.547285 (Hartree/Particle) Thermal correction to Energy= 0.585957 Thermal correction to Enthalpy= 0.586902 Thermal correction to Gibbs Free Energy= 0.474878 Sum of electronic and zero-point Energies= -2171.618885 Sum of electronic and thermal Energies= -2171.580213 Sum of electronic and thermal Enthalpies= -2171.579268 Sum of electronic and thermal Free Energies= -2171.691292 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 367.694 145.404 235.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.907 Rotational 0.889 2.981 37.710 Vibrational 365.916 139.442 153.157 Vibration 1 0.593 1.987 7.693 Vibration 2 0.593 1.986 6.997 Vibration 3 0.593 1.986 6.569 Vibration 4 0.594 1.982 5.511 Vibration 5 0.595 1.980 5.083 Vibration 6 0.596 1.976 4.672 Vibration 7 0.596 1.974 4.500 Vibration 8 0.597 1.972 4.356 Vibration 9 0.597 1.971 4.282 Vibration 10 0.598 1.968 4.137 Vibration 11 0.599 1.964 3.960 Vibration 12 0.603 1.953 3.554 Vibration 13 0.606 1.943 3.303 Vibration 14 0.608 1.937 3.176 Vibration 15 0.609 1.933 3.107 Vibration 16 0.609 1.932 3.085 Vibration 17 0.610 1.928 3.029 Vibration 18 0.611 1.925 2.966 Vibration 19 0.613 1.920 2.891 Vibration 20 0.615 1.914 2.818 Vibration 21 0.616 1.910 2.755 Vibration 22 0.617 1.907 2.728 Vibration 23 0.624 1.884 2.478 Vibration 24 0.631 1.861 2.286 Vibration 25 0.633 1.855 2.241 Vibration 26 0.639 1.835 2.104 Vibration 27 0.640 1.832 2.082 Vibration 28 0.643 1.823 2.027 Vibration 29 0.646 1.814 1.976 Vibration 30 0.652 1.797 1.887 Vibration 31 0.654 1.790 1.852 Vibration 32 0.655 1.785 1.831 Vibration 33 0.659 1.775 1.785 Vibration 34 0.672 1.735 1.619 Vibration 35 0.673 1.733 1.613 Vibration 36 0.679 1.714 1.546 Vibration 37 0.682 1.704 1.513 Vibration 38 0.685 1.695 1.482 Vibration 39 0.692 1.676 1.425 Vibration 40 0.707 1.632 1.302 Vibration 41 0.717 1.604 1.232 Vibration 42 0.719 1.598 1.219 Vibration 43 0.722 1.588 1.195 Vibration 44 0.730 1.567 1.149 Vibration 45 0.738 1.544 1.100 Vibration 46 0.739 1.542 1.095 Vibration 47 0.756 1.497 1.010 Vibration 48 0.777 1.442 0.916 Vibration 49 0.783 1.426 0.891 Vibration 50 0.789 1.410 0.866 Vibration 51 0.800 1.382 0.826 Vibration 52 0.805 1.371 0.809 Vibration 53 0.816 1.344 0.773 Vibration 54 0.824 1.324 0.746 Vibration 55 0.837 1.294 0.709 Vibration 56 0.844 1.275 0.687 Vibration 57 0.858 1.244 0.652 Vibration 58 0.867 1.224 0.630 Vibration 59 0.875 1.206 0.610 Vibration 60 0.900 1.152 0.555 Vibration 61 0.903 1.145 0.549 Vibration 62 0.910 1.129 0.534 Vibration 63 0.935 1.078 0.488 Vibration 64 0.939 1.070 0.481 Vibration 65 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.373138-218 -218.428130 -502.949357 Total V=0 0.201794D+34 33.304908 76.687384 Vib (Bot) 0.179310-234 -234.746395 -540.523550 Vib (Bot) 1 0.176553D+02 1.246875 2.871036 Vib (Bot) 2 0.124365D+02 1.094699 2.520639 Vib (Bot) 3 0.100206D+02 1.000893 2.304642 Vib (Bot) 4 0.587460D+01 0.768978 1.770638 Vib (Bot) 5 0.473201D+01 0.675046 1.554350 Vib (Bot) 6 0.384038D+01 0.584374 1.345572 Vib (Bot) 7 0.351847D+01 0.546354 1.258027 Vib (Bot) 8 0.326857D+01 0.514358 1.184354 Vib (Bot) 9 0.314708D+01 0.497907 1.146474 Vib (Bot) 10 0.292208D+01 0.465692 1.072296 Vib (Bot) 11 0.266793D+01 0.426175 0.981303 Vib (Bot) 12 0.216182D+01 0.334819 0.770950 Vib (Bot) 13 0.189538D+01 0.277695 0.639417 Vib (Bot) 14 0.177269D+01 0.248633 0.572498 Vib (Bot) 15 0.170905D+01 0.232754 0.535936 Vib (Bot) 16 0.168889D+01 0.227602 0.524073 Vib (Bot) 17 0.163972D+01 0.214770 0.494526 Vib (Bot) 18 0.158482D+01 0.199979 0.460468 Vib (Bot) 19 0.152248D+01 0.182550 0.420338 Vib (Bot) 20 0.146395D+01 0.165526 0.381138 Vib (Bot) 21 0.141440D+01 0.150572 0.346706 Vib (Bot) 22 0.139401D+01 0.144265 0.332183 Vib (Bot) 23 0.121394D+01 0.084196 0.193870 Vib (Bot) 24 0.108907D+01 0.037055 0.085323 Vib (Bot) 25 0.106118D+01 0.025789 0.059382 Vib (Bot) 26 0.980037D+00 -0.008758 -0.020165 Vib (Bot) 27 0.967444D+00 -0.014374 -0.033098 Vib (Bot) 28 0.936530D+00 -0.028478 -0.065574 Vib (Bot) 29 0.908553D+00 -0.041650 -0.095902 Vib (Bot) 30 0.860392D+00 -0.065304 -0.150367 Vib (Bot) 31 0.842407D+00 -0.074478 -0.171493 Vib (Bot) 32 0.831375D+00 -0.080203 -0.184674 Vib (Bot) 33 0.808094D+00 -0.092538 -0.213077 Vib (Bot) 34 0.726609D+00 -0.138699 -0.319367 Vib (Bot) 35 0.723588D+00 -0.140509 -0.323533 Vib (Bot) 36 0.692474D+00 -0.159596 -0.367484 Vib (Bot) 37 0.677066D+00 -0.169369 -0.389987 Vib (Bot) 38 0.663271D+00 -0.178309 -0.410572 Vib (Bot) 39 0.637464D+00 -0.195545 -0.450258 Vib (Bot) 40 0.583957D+00 -0.233619 -0.537927 Vib (Bot) 41 0.554591D+00 -0.256027 -0.589525 Vib (Bot) 42 0.548986D+00 -0.260439 -0.599682 Vib (Bot) 43 0.539215D+00 -0.268238 -0.617641 Vib (Bot) 44 0.520149D+00 -0.283873 -0.653641 Vib (Bot) 45 0.500051D+00 -0.300986 -0.693045 Vib (Bot) 46 0.498218D+00 -0.302581 -0.696718 Vib (Bot) 47 0.464368D+00 -0.333138 -0.767078 Vib (Bot) 48 0.427353D+00 -0.369213 -0.850144 Vib (Bot) 49 0.417601D+00 -0.379238 -0.873228 Vib (Bot) 50 0.408019D+00 -0.389319 -0.896441 Vib (Bot) 51 0.392475D+00 -0.406188 -0.935283 Vib (Bot) 52 0.386224D+00 -0.413161 -0.951339 Vib (Bot) 53 0.372479D+00 -0.428898 -0.987574 Vib (Bot) 54 0.362217D+00 -0.441031 -1.015511 Vib (Bot) 55 0.348125D+00 -0.458265 -1.055194 Vib (Bot) 56 0.339813D+00 -0.468760 -1.079360 Vib (Bot) 57 0.326224D+00 -0.486484 -1.120171 Vib (Bot) 58 0.317898D+00 -0.497713 -1.146026 Vib (Bot) 59 0.310437D+00 -0.508027 -1.169775 Vib (Bot) 60 0.289652D+00 -0.538124 -1.239076 Vib (Bot) 61 0.287213D+00 -0.541796 -1.247532 Vib (Bot) 62 0.281522D+00 -0.550488 -1.267546 Vib (Bot) 63 0.263775D+00 -0.578767 -1.332659 Vib (Bot) 64 0.261056D+00 -0.583266 -1.343019 Vib (Bot) 65 0.248297D+00 -0.605029 -1.393131 Vib (V=0) 0.969713D+17 16.986643 39.113191 Vib (V=0) 1 0.181624D+02 1.259173 2.899353 Vib (V=0) 2 0.129466D+02 1.112155 2.560832 Vib (V=0) 3 0.105331D+02 1.022554 2.354518 Vib (V=0) 4 0.639584D+01 0.805898 1.855648 Vib (V=0) 5 0.525835D+01 0.720850 1.659818 Vib (V=0) 6 0.437279D+01 0.640759 1.475402 Vib (V=0) 7 0.405382D+01 0.607865 1.399660 Vib (V=0) 8 0.380660D+01 0.580537 1.336736 Vib (V=0) 9 0.368655D+01 0.566620 1.304691 Vib (V=0) 10 0.346455D+01 0.539647 1.242582 Vib (V=0) 11 0.321438D+01 0.507097 1.167635 Vib (V=0) 12 0.271889D+01 0.434391 1.000222 Vib (V=0) 13 0.246022D+01 0.390973 0.900250 Vib (V=0) 14 0.234185D+01 0.369560 0.850943 Vib (V=0) 15 0.228069D+01 0.358066 0.824476 Vib (V=0) 16 0.226135D+01 0.354368 0.815963 Vib (V=0) 17 0.221426D+01 0.345228 0.794918 Vib (V=0) 18 0.216182D+01 0.334819 0.770950 Vib (V=0) 19 0.210248D+01 0.322731 0.743116 Vib (V=0) 20 0.204698D+01 0.311114 0.716366 Vib (V=0) 21 0.200018D+01 0.301068 0.693235 Vib (V=0) 22 0.198096D+01 0.296877 0.683584 Vib (V=0) 23 0.181288D+01 0.258368 0.594915 Vib (V=0) 24 0.169836D+01 0.230030 0.529664 Vib (V=0) 25 0.167307D+01 0.223515 0.514663 Vib (V=0) 26 0.160021D+01 0.204178 0.470138 Vib (V=0) 27 0.158901D+01 0.201127 0.463113 Vib (V=0) 28 0.156164D+01 0.193582 0.445739 Vib (V=0) 29 0.153705D+01 0.186688 0.429864 Vib (V=0) 30 0.149513D+01 0.174678 0.402210 Vib (V=0) 31 0.147962D+01 0.170149 0.391783 Vib (V=0) 32 0.147015D+01 0.167361 0.385362 Vib (V=0) 33 0.145027D+01 0.161449 0.371751 Vib (V=0) 34 0.138202D+01 0.140515 0.323547 Vib (V=0) 35 0.137953D+01 0.139732 0.321746 Vib (V=0) 36 0.135412D+01 0.131657 0.303152 Vib (V=0) 37 0.134168D+01 0.127648 0.293919 Vib (V=0) 38 0.133062D+01 0.124054 0.285644 Vib (V=0) 39 0.131016D+01 0.117324 0.270150 Vib (V=0) 40 0.126877D+01 0.103383 0.238047 Vib (V=0) 41 0.124671D+01 0.095764 0.220505 Vib (V=0) 42 0.124255D+01 0.094315 0.217168 Vib (V=0) 43 0.123536D+01 0.091793 0.211362 Vib (V=0) 44 0.122149D+01 0.086892 0.200075 Vib (V=0) 45 0.120714D+01 0.081759 0.188256 Vib (V=0) 46 0.120585D+01 0.081292 0.187183 Vib (V=0) 47 0.118238D+01 0.072756 0.167526 Vib (V=0) 48 0.115775D+01 0.063614 0.146476 Vib (V=0) 49 0.115145D+01 0.061246 0.141024 Vib (V=0) 50 0.114535D+01 0.058939 0.135712 Vib (V=0) 51 0.113564D+01 0.055240 0.127195 Vib (V=0) 52 0.113180D+01 0.053769 0.123808 Vib (V=0) 53 0.112349D+01 0.050569 0.116441 Vib (V=0) 54 0.111742D+01 0.048215 0.111018 Vib (V=0) 55 0.110925D+01 0.045031 0.103688 Vib (V=0) 56 0.110454D+01 0.043183 0.099432 Vib (V=0) 57 0.109701D+01 0.040211 0.092589 Vib (V=0) 58 0.109250D+01 0.038422 0.088471 Vib (V=0) 59 0.108853D+01 0.036842 0.084831 Vib (V=0) 60 0.107784D+01 0.032554 0.074958 Vib (V=0) 61 0.107662D+01 0.032063 0.073827 Vib (V=0) 62 0.107381D+01 0.030926 0.071210 Vib (V=0) 63 0.106531D+01 0.027477 0.063267 Vib (V=0) 64 0.106405D+01 0.026961 0.062081 Vib (V=0) 65 0.105826D+01 0.024591 0.056624 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.535095D+09 8.728431 20.097955 Rotational 0.388896D+08 7.589834 17.476237 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001416 0.000009305 0.000009060 2 6 -0.000004333 -0.000007197 -0.000000551 3 6 0.000012263 0.000002945 -0.000005925 4 6 -0.000000023 -0.000002489 -0.000000942 5 6 0.000000897 0.000002546 -0.000004164 6 1 0.000001309 0.000001053 -0.000000356 7 1 -0.000001235 0.000003535 -0.000004372 8 1 -0.000002262 0.000002259 -0.000004384 9 1 0.000002590 0.000002236 -0.000002378 10 8 -0.000002063 -0.000001781 -0.000006654 11 8 0.000007873 0.000016791 -0.000004206 12 8 -0.000010977 0.000004707 -0.000009630 13 1 0.000006632 -0.000005246 0.000000888 14 8 -0.000001240 0.000003835 -0.000006029 15 1 0.000000881 0.000002453 -0.000003037 16 6 -0.000009407 -0.000005328 -0.000014825 17 8 -0.000004131 0.000010225 -0.000002996 18 8 0.000002441 0.000005791 0.000003255 19 6 -0.000000449 -0.000005437 -0.000006525 20 1 0.000000545 0.000006407 -0.000000829 21 1 -0.000002043 0.000004723 0.000000027 22 1 0.000002529 0.000000669 0.000001856 23 6 -0.000005545 -0.000001143 -0.000004722 24 6 -0.000005386 -0.000005390 -0.000000931 25 6 -0.000003037 0.000005403 0.000009498 26 6 0.000004398 -0.000000658 0.000002724 27 6 -0.000005740 -0.000004573 -0.000001848 28 1 0.000001708 0.000002020 0.000006275 29 1 -0.000000832 -0.000000248 -0.000000980 30 1 -0.000001641 0.000001118 -0.000000036 31 1 0.000003352 0.000002678 -0.000001181 32 1 -0.000002996 -0.000002250 0.000000394 33 8 0.000008675 -0.000003255 0.000006919 34 8 0.000013038 0.000000957 -0.000014900 35 8 0.000004520 -0.000004959 0.000001670 36 1 -0.000005182 -0.000000481 0.000003258 37 8 0.000004372 0.000001429 0.000008060 38 1 -0.000005039 0.000001207 -0.000004616 39 6 0.000002859 0.000000735 0.000006168 40 8 -0.000004005 -0.000002725 -0.000006577 41 8 0.000003469 -0.000004426 -0.000004436 42 6 0.000006126 -0.000000908 0.000003507 43 1 0.000004749 -0.000002673 0.000003134 44 1 0.000002290 -0.000005681 -0.000001206 45 1 0.000000230 -0.000002877 0.000000153 46 6 0.000010153 0.000006358 -0.000018696 47 6 -0.000011483 0.000001390 -0.000015314 48 6 0.000003670 -0.000002646 0.000006462 49 6 0.000003864 0.000008862 -0.000002961 50 6 -0.000023888 -0.000010551 0.000027347 51 1 -0.000001050 -0.000001248 0.000004239 52 1 -0.000002809 -0.000001618 0.000001221 53 1 -0.000002041 -0.000001237 0.000005281 54 1 0.000002101 0.000002710 -0.000001299 55 1 0.000000024 0.000001249 0.000002354 56 8 0.000007907 -0.000010407 0.000018219 57 8 0.000005569 0.000001617 0.000012292 58 1 -0.000001546 0.000000744 0.000000150 59 8 -0.000002653 -0.000000614 0.000003393 60 1 -0.000000898 -0.000002138 0.000004742 61 8 -0.000004106 -0.000009767 0.000006080 62 1 -0.000006598 0.000001532 0.000001209 63 6 -0.000011886 0.000003831 0.000004678 64 8 0.000003684 -0.000010873 0.000000588 65 8 0.000008157 -0.000005461 -0.000001065 66 6 0.000002864 0.000004649 -0.000006408 67 1 0.000002308 -0.000000350 -0.000000722 68 1 0.000000450 0.000001126 0.000000580 69 1 -0.000000554 -0.000002459 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027347 RMS 0.000005994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Mar 26 19:27:42 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000019718 RMS 0.000003190 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 --- 0.00070 0.00147 0.00198 0.00214 0.00226 Eigenvalues --- 0.00258 0.00302 0.00354 0.00381 0.00390 Eigenvalues --- 0.00521 0.00557 0.00650 0.00712 0.00800 Eigenvalues --- 0.00876 0.00923 0.00985 0.01118 0.01303 Eigenvalues --- 0.01460 0.01512 0.01637 0.01667 0.01759 Eigenvalues --- 0.02190 0.02674 0.02691 0.02940 0.02971 Eigenvalues --- 0.03036 0.03484 0.03587 0.03649 0.04223 Eigenvalues --- 0.04349 0.04418 0.04619 0.04819 0.04873 Eigenvalues --- 0.04966 0.05048 0.05152 0.05176 0.05396 Eigenvalues --- 0.05413 0.05498 0.05646 0.05798 0.05932 Eigenvalues --- 0.06065 0.06119 0.06261 0.06412 0.06654 Eigenvalues --- 0.06704 0.06750 0.06775 0.06803 0.06976 Eigenvalues --- 0.07126 0.07138 0.07535 0.07586 0.07701 Eigenvalues --- 0.07729 0.08275 0.08441 0.08681 0.08834 Eigenvalues --- 0.08892 0.08952 0.09137 0.09145 0.09384 Eigenvalues --- 0.09654 0.10042 0.10083 0.10826 0.11142 Eigenvalues --- 0.11396 0.12672 0.12959 0.13099 0.13197 Eigenvalues --- 0.13438 0.14201 0.15072 0.15320 0.15472 Eigenvalues --- 0.15574 0.15980 0.16632 0.16867 0.17124 Eigenvalues --- 0.17165 0.17212 0.17697 0.18136 0.18256 Eigenvalues --- 0.18798 0.18846 0.18891 0.19044 0.19070 Eigenvalues --- 0.19202 0.19356 0.19404 0.19499 0.19578 Eigenvalues --- 0.19664 0.19882 0.19904 0.20084 0.20650 Eigenvalues --- 0.20841 0.21161 0.21205 0.21287 0.21481 Eigenvalues --- 0.21639 0.22149 0.22596 0.23268 0.23568 Eigenvalues --- 0.23708 0.24593 0.25016 0.25285 0.25613 Eigenvalues --- 0.26221 0.26600 0.27117 0.27340 0.28081 Eigenvalues --- 0.28630 0.29079 0.29845 0.30144 0.30752 Eigenvalues --- 0.31207 0.31409 0.31781 0.31946 0.32351 Eigenvalues --- 0.32365 0.32760 0.32937 0.33205 0.33430 Eigenvalues --- 0.33521 0.33614 0.33668 0.33839 0.33884 Eigenvalues --- 0.33930 0.34433 0.34630 0.34634 0.34690 Eigenvalues --- 0.34845 0.34917 0.35034 0.35426 0.35611 Eigenvalues --- 0.35812 0.35951 0.36176 0.36354 0.36496 Eigenvalues --- 0.36634 0.36671 0.37232 0.37477 0.37512 Eigenvalues --- 0.38068 0.38844 0.39059 0.39371 0.40466 Eigenvalues --- 0.41593 0.42374 0.42433 0.43423 0.45827 Eigenvalues --- 0.47558 0.48300 0.49082 0.49134 0.49555 Eigenvalues --- 0.50066 0.50866 0.53297 0.56794 0.61375 Eigenvalues --- 0.66519 0.70435 0.73304 0.86526 0.88426 Eigenvalues --- 0.88650 Angle between quadratic step and forces= 75.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00110918 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 5.17D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53272 0.00000 0.00000 0.00000 0.00000 2.53273 R2 2.61470 0.00000 0.00000 0.00005 0.00005 2.61474 R3 2.84785 0.00000 0.00000 0.00001 0.00001 2.84786 R4 2.89653 0.00000 0.00000 -0.00007 -0.00007 2.89645 R5 2.06049 0.00000 0.00000 0.00002 0.00002 2.06052 R6 2.69118 0.00000 0.00000 -0.00003 -0.00003 2.69115 R7 2.67797 0.00000 0.00000 0.00006 0.00006 2.67803 R8 2.89275 0.00000 0.00000 0.00005 0.00005 2.89280 R9 2.08182 0.00000 0.00000 -0.00001 -0.00001 2.08181 R10 2.66699 -0.00001 0.00000 -0.00004 -0.00004 2.66695 R11 2.83038 0.00000 0.00000 0.00002 0.00002 2.83040 R12 2.08709 0.00000 0.00000 -0.00001 -0.00001 2.08708 R13 2.68264 0.00000 0.00000 -0.00001 -0.00001 2.68263 R14 2.04705 0.00000 0.00000 0.00000 0.00000 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 9 hours 56 minutes 53.4 seconds. File lengths (MBytes): RWF= 3177 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 26 19:27:43 2014.